- candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=1.0 structure=0.4 smooth=1.0 volume=0.01 rsupport=0.5 tsupport=0.75 qu ality=0.2 violation=0.6 Peak 2 (11.10, 11.10, 134.86 ppm): 1 diagonal assignment: * HE1 TRP 49 - HE1 TRP 49 (1.00) kept Peak 3 (8.71, 8.71, 131.46 ppm): 1 diagonal assignment: * HN ALA 20 - HN ALA 20 (1.00) kept Peak 4 (8.93, 8.93, 131.32 ppm): 1 diagonal assignment: * HN ILE 19 - HN ILE 19 (1.00) kept Peak 5 (10.20, 10.20, 129.00 ppm): 1 diagonal assignment: * HE1 TRP 27 - HE1 TRP 27 (1.00) kept Peak 6 (8.53, 8.53, 128.95 ppm): 1 diagonal assignment: * HN VAL 75 - HN VAL 75 (1.00) kept Peak 7 (9.14, 9.14, 128.89 ppm): 1 diagonal assignment: * HN VAL 108 - HN VAL 108 (1.00) kept Peak 8 (9.10, 9.10, 128.88 ppm): 1 diagonal assignment: * HN ASP- 76 - HN ASP- 76 (1.00) kept Peak 9 (7.45, 7.45, 128.80 ppm): 1 diagonal assignment: * HN ALA 124 - HN ALA 124 (1.00) kept Peak 10 (10.56, 10.56, 128.74 ppm): 1 diagonal assignment: * HE1 TRP 87 - HE1 TRP 87 (1.00) kept Peak 11 (9.38, 9.38, 128.74 ppm): 1 diagonal assignment: * HN LEU 104 - HN LEU 104 (1.00) kept Peak 12 (8.15, 8.15, 128.27 ppm): 1 diagonal assignment: * HN LEU 71 - HN LEU 71 (1.00) kept Peak 13 (9.02, 9.02, 128.16 ppm): 1 diagonal assignment: * HN VAL 41 - HN VAL 41 (1.00) kept Peak 14 (8.88, 8.88, 128.13 ppm): 1 diagonal assignment: * HN LEU 40 - HN LEU 40 (1.00) kept Peak 15 (10.11, 10.11, 128.03 ppm): 1 diagonal assignment: * HN GLU- 100 - HN GLU- 100 (1.00) kept Peak 16 (9.36, 9.36, 127.59 ppm): 1 diagonal assignment: * HN PHE 72 - HN PHE 72 (1.00) kept Peak 17 (8.62, 8.62, 127.39 ppm): 1 diagonal assignment: * HN GLN 90 - HN GLN 90 (1.00) kept Peak 18 (7.41, 7.41, 127.14 ppm): 1 diagonal assignment: * HN ALA 57 - HN ALA 57 (1.00) kept Peak 19 (8.95, 8.95, 126.35 ppm): 1 diagonal assignment: * HN VAL 42 - HN VAL 42 (1.00) kept Peak 20 (9.16, 9.16, 125.94 ppm): 1 diagonal assignment: * HN VAL 43 - HN VAL 43 (1.00) kept Peak 21 (8.74, 8.74, 125.75 ppm): 1 diagonal assignment: * HN PHE 45 - HN PHE 45 (1.00) kept Peak 22 (7.58, 7.58, 125.75 ppm): 1 diagonal assignment: * HN LYS+ 111 - HN LYS+ 111 (1.00) kept Peak 23 (9.69, 9.69, 125.68 ppm): 1 diagonal assignment: * HN LEU 98 - HN LEU 98 (1.00) kept Peak 24 (9.57, 9.57, 125.50 ppm): 1 diagonal assignment: * HN VAL 107 - HN VAL 107 (1.00) kept Peak 25 (9.87, 9.87, 125.46 ppm): 1 diagonal assignment: * HN PHE 95 - HN PHE 95 (1.00) kept Peak 26 (8.37, 8.37, 125.10 ppm): 1 diagonal assignment: * HN ALA 12 - HN ALA 12 (0.72) kept Peak 27 (7.98, 7.98, 124.64 ppm): 1 diagonal assignment: * HN VAL 70 - HN VAL 70 (1.00) kept Peak 28 (8.31, 8.31, 124.24 ppm): 1 diagonal assignment: * HN ASP- 86 - HN ASP- 86 (1.00) kept Peak 29 (8.49, 8.49, 124.18 ppm): 1 diagonal assignment: * HN LYS+ 112 - HN LYS+ 112 (1.00) kept Peak 30 (8.39, 8.39, 124.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 31 (8.40, 8.40, 123.79 ppm): 1 diagonal assignment: * HN PHE 97 - HN PHE 97 (1.00) kept Peak 32 (6.59, 6.59, 123.60 ppm): 1 diagonal assignment: * HN VAL 83 - HN VAL 83 (0.75) kept Peak 33 (9.32, 9.32, 123.66 ppm): 1 diagonal assignment: * HN MET 96 - HN MET 96 (0.89) kept Peak 34 (8.78, 8.78, 123.55 ppm): 1 diagonal assignment: * HN ASP- 44 - HN ASP- 44 (1.00) kept Peak 35 (9.21, 9.21, 123.27 ppm): 1 diagonal assignment: * HN VAL 24 - HN VAL 24 (1.00) kept Peak 36 (7.73, 7.73, 123.24 ppm): 2 diagonal assignments: * HN TRP 27 - HN TRP 27 (1.00) kept HN ALA 91 - HN ALA 91 (0.10) kept Peak 37 (8.40, 8.40, 122.87 ppm): 1 diagonal assignment: * HN LEU 115 - HN LEU 115 (1.00) kept Peak 38 (7.72, 7.72, 122.85 ppm): 2 diagonal assignments: * HN ALA 91 - HN ALA 91 (1.00) kept HN TRP 27 - HN TRP 27 (0.10) kept Peak 39 (8.32, 8.32, 122.30 ppm): 1 diagonal assignment: * HN GLU- 14 - HN GLU- 14 (0.70) kept Peak 40 (8.48, 8.48, 122.27 ppm): 1 diagonal assignment: * HN MET 11 - HN MET 11 (1.00) kept Peak 41 (8.75, 8.75, 122.21 ppm): 1 diagonal assignment: * HN ALA 110 - HN ALA 110 (1.00) kept Peak 42 (8.62, 8.62, 122.05 ppm): 1 diagonal assignment: * HN ILE 103 - HN ILE 103 (1.00) kept Peak 43 (8.16, 8.16, 121.97 ppm): 1 diagonal assignment: * HN GLU- 114 - HN GLU- 114 (1.00) kept Peak 44 (6.60, 6.60, 121.96 ppm): 1 diagonal assignment: * HN CYS 50 - HN CYS 50 (1.00) kept Peak 45 (7.29, 7.29, 121.74 ppm): 1 diagonal assignment: * HN LYS+ 81 - HN LYS+ 81 (1.00) kept Peak 46 (8.02, 8.02, 121.50 ppm): 1 diagonal assignment: * HN GLU- 79 - HN GLU- 79 (0.61) kept Peak 47 (7.82, 7.82, 121.71 ppm): 1 diagonal assignment: * HN ALA 88 - HN ALA 88 (1.00) kept Peak 48 (8.08, 8.08, 121.56 ppm): 2 diagonal assignments: * HN ALA 34 - HN ALA 34 (1.00) kept HN LEU 80 - HN LEU 80 (0.89) kept Peak 49 (7.46, 7.46, 121.46 ppm): 1 diagonal assignment: * HN LEU 123 - HN LEU 123 (1.00) kept Peak 50 (7.92, 7.92, 121.27 ppm): 2 diagonal assignments: * HN ILE 119 - HN ILE 119 (1.00) kept HN CYS 21 - HN CYS 21 (0.23) kept Peak 51 (8.48, 8.48, 121.30 ppm): 1 diagonal assignment: * HN LYS+ 74 - HN LYS+ 74 (0.71) kept Peak 52 (8.29, 8.29, 121.00 ppm): 1 diagonal assignment: * HN GLU- 29 - HN GLU- 29 (1.00) kept Peak 53 (7.93, 7.93, 121.01 ppm): 2 diagonal assignments: * HN CYS 21 - HN CYS 21 (1.00) kept HN ILE 119 - HN ILE 119 (0.23) kept Peak 54 (8.17, 8.17, 120.70 ppm): 2 diagonal assignments: HN PHE 60 - HN PHE 60 (0.22) kept * HN THR 118 - HN THR 118 (0.16) kept Peak 55 (7.86, 7.86, 120.86 ppm): 1 diagonal assignment: * HN ASP- 62 - HN ASP- 62 (0.86) kept Peak 56 (7.59, 7.59, 120.97 ppm): 1 diagonal assignment: * HN LEU 63 - HN LEU 63 (1.00) kept Peak 57 (7.01, 7.01, 120.97 ppm): 1 diagonal assignment: * HN ALA 47 - HN ALA 47 (1.00) kept Peak 58 (7.76, 7.76, 120.90 ppm): 1 diagonal assignment: * HN LYS+ 102 - HN LYS+ 102 (1.00) kept Peak 59 (9.10, 9.10, 120.75 ppm): 1 diagonal assignment: * HN HIS 22 - HN HIS 22 (1.00) kept Peak 60 (8.95, 8.95, 120.59 ppm): 1 diagonal assignment: * HN LEU 73 - HN LEU 73 (1.00) kept Peak 61 (7.95, 7.95, 120.58 ppm): 1 diagonal assignment: * HN LYS+ 33 - HN LYS+ 33 (1.00) kept Peak 62 (8.36, 8.36, 120.50 ppm): 1 diagonal assignment: * HN ASN 35 - HN ASN 35 (1.00) kept Peak 63 (8.78, 8.78, 120.28 ppm): 1 diagonal assignment: * HN GLU- 25 - HN GLU- 25 (1.00) kept Peak 64 (7.58, 7.58, 119.96 ppm): 1 diagonal assignment: * HN ALA 84 - HN ALA 84 (1.00) kept Peak 65 (7.34, 7.34, 119.88 ppm): 2 diagonal assignments: * HN LEU 67 - HN LEU 67 (1.00) kept HE3 TRP 27 - HE3 TRP 27 (0.03) kept Peak 66 (9.44, 9.44, 119.76 ppm): 1 diagonal assignment: * HN SER 48 - HN SER 48 (1.00) kept Peak 67 (8.06, 8.06, 119.69 ppm): 1 diagonal assignment: * HN GLN 32 - HN GLN 32 (1.00) kept Peak 68 (7.25, 7.25, 119.50 ppm): 1 diagonal assignment: * HN PHE 59 - HN PHE 59 (0.77) kept Peak 69 (7.76, 7.76, 119.36 ppm): 1 diagonal assignment: * HN GLU- 36 - HN GLU- 36 (1.00) kept Peak 70 (8.52, 8.52, 119.25 ppm): 1 diagonal assignment: * HN ASP- 78 - HN ASP- 78 (1.00) kept Peak 71 (9.27, 9.27, 119.07 ppm): 1 diagonal assignment: * HN THR 77 - HN THR 77 (1.00) kept Peak 72 (7.84, 7.84, 118.81 ppm): 2 diagonal assignments: * HN PHE 55 - HN PHE 55 (0.79) kept HN LEU 31 - HN LEU 31 (0.39) kept Peak 73 (7.91, 7.91, 118.70 ppm): 1 diagonal assignment: * HN ILE 89 - HN ILE 89 (1.00) kept Peak 74 (7.43, 7.43, 118.69 ppm): 1 diagonal assignment: * HN ALA 120 - HN ALA 120 (0.85) kept Peak 75 (8.46, 8.46, 118.59 ppm): 1 diagonal assignment: * HN MET 92 - HN MET 92 (1.00) kept Peak 76 (8.31, 8.31, 118.54 ppm): 2 diagonal assignments: * HN GLN 30 - HN GLN 30 (1.00) kept HN LYS+ 99 - HN LYS+ 99 (0.02) kept Peak 77 (6.46, 6.46, 118.53 ppm): 1 diagonal assignment: * HN ALA 64 - HN ALA 64 (1.00) kept Peak 78 (8.97, 8.97, 118.18 ppm): 1 diagonal assignment: * HN LYS+ 106 - HN LYS+ 106 (1.00) kept Peak 79 (8.33, 8.33, 118.17 ppm): 2 diagonal assignments: * HN LYS+ 99 - HN LYS+ 99 (1.00) kept HN GLN 30 - HN GLN 30 (0.02) kept Peak 80 (7.69, 7.69, 117.92 ppm): 1 diagonal assignment: * HN TRP 87 - HN TRP 87 (1.00) kept Peak 82 (7.88, 7.88, 117.58 ppm): 1 diagonal assignment: * HN LYS+ 38 - HN LYS+ 38 (1.00) kept Peak 83 (7.27, 7.27, 117.25 ppm): 1 diagonal assignment: * HN LYS+ 66 - HN LYS+ 66 (1.00) kept Peak 84 (8.46, 8.46, 117.19 ppm): 1 diagonal assignment: * HN THR 46 - HN THR 46 (1.00) kept Peak 85 (7.72, 7.72, 117.18 ppm): 1 diagonal assignment: * HN ALA 61 - HN ALA 61 (1.00) kept Peak 86 (8.17, 8.17, 116.99 ppm): 1 diagonal assignment: * HN GLN 116 - HN GLN 116 (1.00) kept Peak 87 (6.63, 6.63, 116.57 ppm): 1 diagonal assignment: * HN TRP 49 - HN TRP 49 (1.00) kept Peak 88 (7.51, 7.51, 116.39 ppm): 1 diagonal assignment: * HN LYS+ 121 - HN LYS+ 121 (0.80) kept Peak 89 (8.12, 8.12, 116.43 ppm): 1 diagonal assignment: * HN THR 26 - HN THR 26 (1.00) kept Peak 90 (7.80, 7.80, 116.22 ppm): 1 diagonal assignment: * HN ASP- 105 - HN ASP- 105 (1.00) kept Peak 91 (7.69, 7.69, 115.83 ppm): 1 diagonal assignment: * HN GLN 17 - HN GLN 17 (1.00) kept Peak 92 (8.80, 8.80, 115.33 ppm): 1 diagonal assignment: * HN ASN 28 - HN ASN 28 (1.00) kept Peak 93 (8.03, 8.03, 115.19 ppm): 1 diagonal assignment: * HN THR 94 - HN THR 94 (1.00) kept Peak 94 (8.66, 8.66, 115.11 ppm): 1 diagonal assignment: * HN SER 117 - HN SER 117 (1.00) kept Peak 95 (7.59, 7.59, 115.08 ppm): 2 diagonal assignments: * HN ILE 56 - HN ILE 56 (1.00) kept HZ2 TRP 87 - HZ2 TRP 87 (0.01) kept Peak 96 (8.60, 8.60, 114.88 ppm): 1 diagonal assignment: * HN GLY 109 - HN GLY 109 (0.75) kept Peak 97 (6.90, 6.90, 114.80 ppm): 1 diagonal assignment: * HN LYS+ 65 - HN LYS+ 65 (0.69) kept Peak 98 (8.82, 8.82, 114.58 ppm): 1 diagonal assignment: * HN ASN 69 - HN ASN 69 (1.00) kept Peak 99 (8.24, 8.24, 114.58 ppm): 1 diagonal assignment: * HN SER 13 - HN SER 13 (1.00) kept Peak 100 (7.75, 7.75, 114.55 ppm): 1 diagonal assignment: * HN THR 39 - HN THR 39 (1.00) kept Peak 101 (8.64, 8.64, 114.33 ppm): 1 diagonal assignment: * HN SER 82 - HN SER 82 (1.00) kept Peak 102 (7.24, 7.24, 114.00 ppm): 1 diagonal assignment: * HN HIS 122 - HN HIS 122 (0.31) kept Peak 103 (7.68, 7.68, 113.30 ppm): 1 diagonal assignment: * HD21 ASN 69 - HD21 ASN 69 (0.56) kept Peak 104 (6.66, 6.66, 113.30 ppm): 1 diagonal assignment: * HD22 ASN 69 - HD22 ASN 69 (0.56) kept Peak 105 (7.45, 7.45, 112.50 ppm): 1 diagonal assignment: * HE21 GLN 17 - HE21 GLN 17 (0.71) kept Peak 106 (6.81, 6.81, 112.50 ppm): 2 diagonal assignments: * HE22 GLN 17 - HE22 GLN 17 (0.71) kept HE22 GLN 32 - HE22 GLN 32 (0.31) kept Peak 107 (7.57, 7.57, 112.27 ppm): 1 diagonal assignment: * HE21 GLN 32 - HE21 GLN 32 (1.00) kept Peak 108 (6.80, 6.80, 112.28 ppm): 3 diagonal assignments: * HE22 GLN 32 - HE22 GLN 32 (1.00) kept HE22 GLN 90 - HE22 GLN 90 (0.37) kept HE22 GLN 17 - HE22 GLN 17 (0.09) kept Peak 109 (7.91, 7.91, 112.05 ppm): 1 diagonal assignment: * HN SER 37 - HN SER 37 (1.00) kept Peak 110 (7.39, 7.39, 112.01 ppm): 1 diagonal assignment: * HE21 GLN 90 - HE21 GLN 90 (1.00) kept Peak 111 (6.80, 6.80, 112.00 ppm): 2 diagonal assignments: * HE22 GLN 90 - HE22 GLN 90 (1.00) kept HE22 GLN 32 - HE22 GLN 32 (0.38) kept Peak 112 (7.61, 7.61, 111.81 ppm): 1 diagonal assignment: * HD21 ASN 28 - HD21 ASN 28 (1.00) kept Peak 113 (6.97, 6.97, 111.81 ppm): 1 diagonal assignment: * HD22 ASN 28 - HD22 ASN 28 (1.00) kept Peak 114 (7.18, 7.18, 111.61 ppm): 1 diagonal assignment: * HE21 GLN 30 - HE21 GLN 30 (1.00) kept Peak 115 (8.05, 8.05, 111.48 ppm): 1 diagonal assignment: * HN SER 85 - HN SER 85 (1.00) kept Peak 116 (7.41, 7.41, 111.00 ppm): 1 diagonal assignment: * HE21 GLN 116 - HE21 GLN 116 (1.00) kept Peak 117 (6.83, 6.83, 111.00 ppm): 1 diagonal assignment: * HE22 GLN 116 - HE22 GLN 116 (1.00) kept Peak 118 (8.66, 8.66, 110.73 ppm): 1 diagonal assignment: * HN GLY 16 - HN GLY 16 (0.96) kept Peak 119 (8.09, 8.09, 110.83 ppm): 1 diagonal assignment: * HN CYS 53 - HN CYS 53 (1.00) kept Peak 120 (7.37, 7.37, 110.13 ppm): 1 diagonal assignment: * HD21 ASN 35 - HD21 ASN 35 (1.00) kept Peak 121 (6.53, 6.53, 110.12 ppm): 1 diagonal assignment: * HD22 ASN 35 - HD22 ASN 35 (1.00) kept Peak 122 (7.33, 7.33, 104.59 ppm): 1 diagonal assignment: * HN THR 23 - HN THR 23 (1.00) kept Peak 123 (8.85, 8.85, 104.25 ppm): 1 diagonal assignment: * HN GLY 101 - HN GLY 101 (1.00) kept Peak 124 (6.64, 6.64, 111.61 ppm): 1 diagonal assignment: * HE22 GLN 30 - HE22 GLN 30 (1.00) kept Peak 125 (8.18, 8.18, 120.93 ppm): 3 diagonal assignments: * HN PHE 60 - HN PHE 60 (0.98) kept HN THR 118 - HN THR 118 (0.77) kept HN GLU- 15 - HN GLU- 15 (0.16) kept Peak 126 (7.87, 7.87, 121.30 ppm): 2 diagonal assignments: * HN ARG+ 54 - HN ARG+ 54 (0.89) kept HN ASP- 62 - HN ASP- 62 (0.11) kept Peak 127 (8.09, 8.09, 121.65 ppm): 2 diagonal assignments: * HN LEU 80 - HN LEU 80 (0.89) kept HN ALA 34 - HN ALA 34 (0.68) kept Peak 129 (7.85, 7.85, 118.81 ppm): 2 diagonal assignments: * HN LEU 31 - HN LEU 31 (0.93) kept HN PHE 55 - HN PHE 55 (0.26) kept Peak 130 (8.27, 8.27, 122.56 ppm): 1 diagonal assignment: * HN VAL 18 - HN VAL 18 (0.93) kept Peak 131 (8.20, 8.20, 120.98 ppm): 3 diagonal assignments: * HN GLU- 15 - HN GLU- 15 (1.00) kept HN PHE 60 - HN PHE 60 (0.23) kept HN THR 118 - HN THR 118 (0.07) kept Peak 134 (9.57, 9.57, 121.38 ppm): 1 diagonal assignment: * HN GLY 51 - HN GLY 51 (1.00) kept Peak 268 (8.43, 8.43, 117.70 ppm): 1 diagonal assignment: * HN ASP- 113 - HN ASP- 113 (0.85) kept Peak 269 (4.29, 8.48, 122.27 ppm): 12 chemical-shift based assignments, quality = 0.942, support = 3.35, residual support = 42.3: O HA MET 11 - HN MET 11 2.82 +/- 0.04 96.429% * 66.1178% (0.95 3.38 42.79) = 98.293% kept HA ALA 12 - HN MET 11 5.03 +/- 0.47 3.520% * 31.4514% (0.73 2.09 12.27) = 1.707% kept HA GLU- 14 - HN MET 11 10.64 +/- 1.14 0.049% * 0.2511% (0.61 0.02 0.02) = 0.000% HA THR 39 - HN MET 11 20.52 +/- 2.68 0.001% * 0.1278% (0.31 0.02 0.02) = 0.000% HA ASP- 44 - HN MET 11 29.16 +/- 2.47 0.000% * 0.3822% (0.92 0.02 0.02) = 0.000% HA ILE 103 - HN MET 11 30.16 +/- 2.71 0.000% * 0.3164% (0.76 0.02 0.02) = 0.000% HA GLU- 79 - HN MET 11 30.60 +/- 3.75 0.000% * 0.1554% (0.38 0.02 0.02) = 0.000% HB THR 77 - HN MET 11 35.42 +/- 3.30 0.000% * 0.3591% (0.87 0.02 0.02) = 0.000% HA SER 85 - HN MET 11 39.54 +/- 3.86 0.000% * 0.3591% (0.87 0.02 0.02) = 0.000% HA ASP- 86 - HN MET 11 38.69 +/- 4.16 0.000% * 0.2844% (0.69 0.02 0.02) = 0.000% HA LEU 104 - HN MET 11 31.70 +/- 2.53 0.000% * 0.1032% (0.25 0.02 0.02) = 0.000% HA1 GLY 51 - HN MET 11 39.92 +/- 2.53 0.000% * 0.0922% (0.22 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 270 (4.31, 8.37, 125.10 ppm): 9 chemical-shift based assignments, quality = 0.534, support = 2.9, residual support = 12.3: O HA ALA 12 - HN ALA 12 2.70 +/- 0.21 43.834% * 58.7647% (0.71 2.38 12.25) = 53.986% kept O HA MET 11 - HN ALA 12 2.59 +/- 0.18 56.023% * 39.1883% (0.32 3.50 12.27) = 46.013% kept HA GLU- 14 - HN ALA 12 7.83 +/- 0.85 0.143% * 0.4979% (0.72 0.02 0.02) = 0.001% HA LEU 104 - HN ALA 12 29.45 +/- 1.84 0.000% * 0.3813% (0.55 0.02 0.02) = 0.000% HA ASP- 44 - HN ALA 12 26.72 +/- 1.49 0.000% * 0.2051% (0.30 0.02 0.02) = 0.000% HA ILE 103 - HN ALA 12 27.94 +/- 1.88 0.000% * 0.1244% (0.18 0.02 0.02) = 0.000% HA ASP- 86 - HN ALA 12 37.01 +/- 2.87 0.000% * 0.4979% (0.72 0.02 0.02) = 0.000% HB THR 77 - HN ALA 12 33.31 +/- 2.08 0.000% * 0.1702% (0.25 0.02 0.02) = 0.000% HA SER 85 - HN ALA 12 37.75 +/- 2.54 0.000% * 0.1702% (0.25 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 271 (4.33, 8.24, 114.58 ppm): 6 chemical-shift based assignments, quality = 0.139, support = 1.7, residual support = 5.18: O HA ALA 12 - HN SER 13 2.48 +/- 0.20 96.250% * 38.8239% (0.14 1.71 5.09) = 94.875% kept HA GLU- 14 - HN SER 13 4.39 +/- 0.40 3.749% * 53.8317% (0.20 1.62 6.84) = 5.125% kept HA PHE 59 - HN SER 13 24.64 +/- 0.77 0.000% * 1.7670% (0.53 0.02 0.02) = 0.000% HA LEU 104 - HN SER 13 27.94 +/- 1.42 0.000% * 1.7670% (0.53 0.02 0.02) = 0.000% HA TRP 87 - HN SER 13 36.12 +/- 2.34 0.000% * 3.2921% (0.98 0.02 0.02) = 0.000% HA ASP- 86 - HN SER 13 35.30 +/- 2.51 0.000% * 0.5182% (0.15 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 272 (3.87, 8.24, 114.58 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 2.05, residual support = 7.81: O QB SER 13 - HN SER 13 2.98 +/- 0.27 99.967% * 95.3764% (0.87 2.05 7.81) = 100.000% kept HB3 SER 37 - HN SER 13 14.18 +/- 2.81 0.027% * 1.0490% (0.98 0.02 0.02) = 0.000% HB THR 39 - HN SER 13 15.88 +/- 1.85 0.006% * 0.9598% (0.90 0.02 0.02) = 0.000% HB THR 118 - HN SER 13 27.70 +/- 1.02 0.000% * 0.9598% (0.90 0.02 0.02) = 0.000% HB3 SER 82 - HN SER 13 29.60 +/- 2.51 0.000% * 0.6059% (0.57 0.02 0.02) = 0.000% HA ILE 89 - HN SER 13 33.67 +/- 1.85 0.000% * 1.0490% (0.98 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 273 (4.43, 8.27, 122.56 ppm): 9 chemical-shift based assignments, quality = 0.806, support = 5.47, residual support = 51.1: O HA GLN 17 - HN VAL 18 2.42 +/- 0.01 99.825% * 98.3719% (0.81 5.47 51.13) = 100.000% kept HA GLU- 15 - HN VAL 18 7.22 +/- 0.13 0.140% * 0.1073% (0.24 0.02 0.02) = 0.000% HA VAL 42 - HN VAL 18 11.41 +/- 0.45 0.009% * 0.3973% (0.89 0.02 0.02) = 0.000% HA PRO 58 - HN VAL 18 10.41 +/- 0.73 0.017% * 0.0958% (0.21 0.02 0.02) = 0.000% HA THR 46 - HN VAL 18 13.96 +/- 0.85 0.003% * 0.3289% (0.74 0.02 0.02) = 0.000% HA SER 13 - HN VAL 18 13.68 +/- 0.73 0.003% * 0.1073% (0.24 0.02 0.02) = 0.000% HA SER 37 - HN VAL 18 17.76 +/- 0.97 0.001% * 0.3595% (0.81 0.02 0.02) = 0.000% HA PHE 55 - HN VAL 18 16.27 +/- 0.83 0.001% * 0.1468% (0.33 0.02 0.02) = 0.000% HA GLN 90 - HN VAL 18 21.69 +/- 0.56 0.000% * 0.0852% (0.19 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 274 (4.02, 8.27, 122.56 ppm): 8 chemical-shift based assignments, quality = 0.362, support = 5.74, residual support = 78.6: O HA VAL 18 - HN VAL 18 2.85 +/- 0.02 99.263% * 96.1878% (0.36 5.74 78.61) = 99.997% kept HA1 GLY 16 - HN VAL 18 6.54 +/- 0.12 0.689% * 0.4003% (0.43 0.02 0.02) = 0.003% HA VAL 70 - HN VAL 18 10.73 +/- 0.45 0.036% * 0.7745% (0.84 0.02 0.02) = 0.000% HB2 SER 37 - HN VAL 18 15.61 +/- 0.80 0.004% * 0.7149% (0.77 0.02 0.02) = 0.000% HA GLN 116 - HN VAL 18 16.56 +/- 0.68 0.003% * 0.7745% (0.84 0.02 0.02) = 0.000% HA LYS+ 33 - HN VAL 18 16.11 +/- 0.62 0.003% * 0.5055% (0.55 0.02 0.02) = 0.000% HA GLU- 29 - HN VAL 18 17.19 +/- 0.47 0.002% * 0.3671% (0.40 0.02 0.02) = 0.000% HB2 SER 82 - HN VAL 18 22.70 +/- 0.69 0.000% * 0.2756% (0.30 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 275 (4.41, 8.32, 122.30 ppm): 10 chemical-shift based assignments, quality = 0.672, support = 2.12, residual support = 6.84: O HA SER 13 - HN GLU- 14 2.53 +/- 0.23 98.929% * 94.8236% (0.67 2.12 6.84) = 99.990% kept HA GLU- 15 - HN GLU- 14 5.52 +/- 0.31 1.040% * 0.8962% (0.67 0.02 1.17) = 0.010% HA GLN 17 - HN GLU- 14 10.71 +/- 0.51 0.019% * 0.6743% (0.51 0.02 0.02) = 0.000% HA SER 37 - HN GLU- 14 13.73 +/- 2.48 0.010% * 0.6743% (0.51 0.02 0.02) = 0.000% HA LEU 40 - HN GLU- 14 17.49 +/- 1.28 0.001% * 0.7757% (0.58 0.02 0.02) = 0.000% HA PRO 58 - HN GLU- 14 21.61 +/- 1.10 0.000% * 0.8785% (0.66 0.02 0.02) = 0.000% HA VAL 42 - HN GLU- 14 18.59 +/- 1.09 0.001% * 0.1838% (0.14 0.02 0.02) = 0.000% HA THR 46 - HN GLU- 14 24.70 +/- 1.20 0.000% * 0.7436% (0.56 0.02 0.02) = 0.000% HA LEU 123 - HN GLU- 14 22.37 +/- 0.71 0.000% * 0.2067% (0.16 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 14 25.58 +/- 1.17 0.000% * 0.1433% (0.11 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 276 (7.72, 8.66, 110.73 ppm): 6 chemical-shift based assignments, quality = 0.132, support = 4.33, residual support = 18.5: HN GLN 17 - HN GLY 16 2.37 +/- 0.10 99.978% * 88.7366% (0.13 4.33 18.51) = 100.000% kept HN ALA 61 - HN GLY 16 12.71 +/- 0.72 0.005% * 3.0006% (0.97 0.02 0.02) = 0.000% HN THR 39 - HN GLY 16 11.73 +/- 1.79 0.016% * 0.4671% (0.15 0.02 0.02) = 0.000% HN TRP 27 - HN GLY 16 16.65 +/- 0.81 0.001% * 2.0795% (0.67 0.02 0.02) = 0.000% HN ALA 91 - HN GLY 16 26.76 +/- 0.75 0.000% * 2.9216% (0.94 0.02 0.02) = 0.000% HE3 TRP 87 - HN GLY 16 29.48 +/- 1.61 0.000% * 2.7946% (0.90 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 277 (8.66, 7.69, 115.83 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 4.33, residual support = 18.5: T HN GLY 16 - HN GLN 17 2.37 +/- 0.10 100.000% * 99.8536% (1.00 10.00 4.33 18.51) = 100.000% kept HN SER 117 - HN GLN 17 21.12 +/- 0.54 0.000% * 0.0898% (0.90 1.00 0.02 0.02) = 0.000% HN SER 82 - HN GLN 17 24.06 +/- 0.69 0.000% * 0.0567% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 278 (4.42, 8.66, 110.73 ppm): 9 chemical-shift based assignments, quality = 0.505, support = 2.62, residual support = 8.31: O HA GLU- 15 - HN GLY 16 2.67 +/- 0.15 97.073% * 29.9853% (0.47 2.60 7.64) = 93.826% kept HA GLN 17 - HN GLY 16 4.88 +/- 0.11 2.812% * 68.0999% (0.97 2.90 18.51) = 6.173% kept HA SER 13 - HN GLY 16 8.97 +/- 0.52 0.079% * 0.2306% (0.47 0.02 0.02) = 0.001% HA SER 37 - HN GLY 16 13.14 +/- 1.83 0.010% * 0.4696% (0.97 0.02 0.02) = 0.000% HA VAL 42 - HN GLY 16 12.60 +/- 0.89 0.010% * 0.3255% (0.67 0.02 0.02) = 0.000% HA LEU 40 - HN GLY 16 12.34 +/- 1.18 0.012% * 0.1462% (0.30 0.02 0.02) = 0.000% HA PRO 58 - HN GLY 16 15.17 +/- 0.73 0.003% * 0.2124% (0.44 0.02 0.02) = 0.000% HA THR 46 - HN GLY 16 19.70 +/- 0.59 0.001% * 0.4573% (0.94 0.02 0.02) = 0.000% HA PHE 55 - HN GLY 16 21.58 +/- 0.81 0.000% * 0.0731% (0.15 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 279 (4.00, 8.66, 110.73 ppm): 10 chemical-shift based assignments, quality = 0.778, support = 0.0197, residual support = 0.0197: HA VAL 18 - HN GLY 16 6.48 +/- 0.22 60.032% * 12.6997% (0.90 0.02 0.02) = 75.081% kept HA VAL 70 - HN GLY 16 7.17 +/- 1.22 38.413% * 6.1679% (0.44 0.02 0.02) = 23.333% kept HA LYS+ 33 - HN GLY 16 12.88 +/- 1.23 0.953% * 10.5138% (0.75 0.02 0.02) = 0.987% HA GLU- 29 - HN GLY 16 16.50 +/- 1.13 0.205% * 12.3380% (0.87 0.02 0.02) = 0.249% HA GLN 32 - HN GLY 16 16.01 +/- 1.42 0.246% * 9.4500% (0.67 0.02 0.02) = 0.229% HA GLN 116 - HN GLY 16 19.07 +/- 0.59 0.088% * 6.1679% (0.44 0.02 0.02) = 0.054% HA SER 48 - HN GLY 16 23.33 +/- 0.73 0.027% * 12.6997% (0.90 0.02 0.02) = 0.034% HB2 SER 82 - HN GLY 16 26.47 +/- 1.07 0.012% * 13.2768% (0.94 0.02 0.02) = 0.016% HD2 PRO 52 - HN GLY 16 24.93 +/- 0.73 0.018% * 6.6964% (0.47 0.02 0.02) = 0.012% HA ALA 88 - HN GLY 16 30.23 +/- 0.78 0.005% * 9.9899% (0.71 0.02 0.02) = 0.005% Distance limit 3.39 A violated in 20 structures by 2.45 A, eliminated. Peak unassigned. Peak 280 (4.42, 7.69, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.936, support = 4.95, residual support = 74.5: O HA GLN 17 - HN GLN 17 2.89 +/- 0.01 62.354% * 82.0744% (0.99 5.29 83.53) = 89.100% kept HA GLU- 15 - HN GLN 17 3.15 +/- 0.09 37.575% * 16.6609% (0.49 2.19 0.77) = 10.900% kept HA SER 13 - HN GLN 17 9.91 +/- 0.49 0.040% * 0.1523% (0.49 0.02 0.02) = 0.000% HA VAL 42 - HN GLN 17 12.39 +/- 0.66 0.011% * 0.2150% (0.69 0.02 0.02) = 0.000% HA SER 37 - HN GLN 17 14.75 +/- 1.62 0.005% * 0.3102% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN GLN 17 13.72 +/- 0.74 0.006% * 0.1403% (0.45 0.02 0.02) = 0.000% HA LEU 40 - HN GLN 17 13.32 +/- 0.89 0.007% * 0.0966% (0.31 0.02 0.02) = 0.000% HA THR 46 - HN GLN 17 17.91 +/- 0.63 0.001% * 0.3020% (0.97 0.02 0.02) = 0.000% HA PHE 55 - HN GLN 17 20.02 +/- 0.84 0.001% * 0.0483% (0.15 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 281 (7.45, 6.81, 112.50 ppm): 8 chemical-shift based assignments, quality = 0.699, support = 1.0, residual support = 83.5: O T HE21 GLN 17 - HE22 GLN 17 1.73 +/- 0.00 100.000% * 98.2610% (0.70 10.00 1.00 83.53) = 100.000% kept T HE21 GLN 17 - HE22 GLN 32 22.40 +/- 2.47 0.000% * 1.1303% (0.40 10.00 0.02 0.02) = 0.000% HN LEU 123 - HE22 GLN 17 21.51 +/- 0.96 0.000% * 0.1720% (0.61 1.00 0.02 0.02) = 0.000% HN ALA 124 - HE22 GLN 17 23.57 +/- 1.11 0.000% * 0.1876% (0.67 1.00 0.02 0.02) = 0.000% HN ALA 120 - HE22 GLN 17 22.49 +/- 0.80 0.000% * 0.0268% (0.10 1.00 0.02 0.02) = 0.000% HN LEU 123 - HE22 GLN 32 28.75 +/- 1.15 0.000% * 0.0989% (0.35 1.00 0.02 0.02) = 0.000% HN ALA 124 - HE22 GLN 32 31.37 +/- 1.18 0.000% * 0.1079% (0.38 1.00 0.02 0.02) = 0.000% HN ALA 120 - HE22 GLN 32 30.88 +/- 0.97 0.000% * 0.0154% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.44 A violated in 0 structures by 0.00 A, kept. Peak 282 (6.82, 7.45, 112.50 ppm): 5 chemical-shift based assignments, quality = 0.633, support = 1.0, residual support = 83.5: O HE22 GLN 17 - HE21 GLN 17 1.73 +/- 0.00 100.000% * 95.1713% (0.63 1.00 83.53) = 100.000% kept HD2 HIS 122 - HE21 GLN 17 18.28 +/- 0.69 0.000% * 1.4579% (0.48 0.02 0.02) = 0.000% HE22 GLN 116 - HE21 GLN 17 22.38 +/- 1.83 0.000% * 1.5412% (0.51 0.02 0.02) = 0.000% HE22 GLN 32 - HE21 GLN 17 22.40 +/- 2.47 0.000% * 1.0331% (0.34 0.02 0.02) = 0.000% HE22 GLN 90 - HE21 GLN 17 31.18 +/- 1.55 0.000% * 0.7966% (0.26 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 284 (4.01, 7.69, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.319, support = 3.57, residual support = 25.9: O HA1 GLY 16 - HN GLN 17 3.20 +/- 0.08 91.310% * 23.0098% (0.22 3.49 18.51) = 77.286% kept HA VAL 18 - HN GLN 17 4.78 +/- 0.07 8.328% * 74.1256% (0.65 3.87 51.13) = 22.707% kept HA VAL 70 - HN GLN 17 8.54 +/- 0.94 0.309% * 0.5914% (1.00 0.02 0.02) = 0.007% HB2 SER 37 - HN GLN 17 12.65 +/- 1.37 0.029% * 0.3119% (0.53 0.02 0.02) = 0.000% HA LYS+ 33 - HN GLN 17 13.79 +/- 1.03 0.016% * 0.4951% (0.84 0.02 0.02) = 0.000% HA GLU- 29 - HN GLN 17 16.38 +/- 0.88 0.005% * 0.4072% (0.69 0.02 0.02) = 0.000% HA GLN 116 - HN GLN 17 18.60 +/- 0.55 0.002% * 0.5914% (1.00 0.02 0.02) = 0.000% HA SER 48 - HN GLN 17 21.18 +/- 0.78 0.001% * 0.1320% (0.22 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 17 25.03 +/- 0.96 0.000% * 0.3356% (0.57 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.03 A, kept. Peak 288 (5.57, 8.93, 131.32 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 2.0, residual support = 4.23: HA LEU 73 - HN ILE 19 2.74 +/- 0.50 100.000% *100.0000% (0.87 2.00 4.23) = 100.000% kept Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 289 (4.01, 8.93, 131.32 ppm): 9 chemical-shift based assignments, quality = 0.647, support = 4.86, residual support = 22.8: O HA VAL 18 - HN ILE 19 2.24 +/- 0.03 99.941% * 96.8814% (0.65 4.86 22.81) = 100.000% kept HA VAL 70 - HN ILE 19 9.59 +/- 0.40 0.017% * 0.6155% (1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HN ILE 19 8.60 +/- 0.45 0.032% * 0.1373% (0.22 0.02 0.02) = 0.000% HA LYS+ 33 - HN ILE 19 12.65 +/- 0.59 0.003% * 0.5153% (0.84 0.02 0.02) = 0.000% HA GLU- 29 - HN ILE 19 12.85 +/- 0.49 0.003% * 0.4238% (0.69 0.02 0.02) = 0.000% HB2 SER 37 - HN ILE 19 13.23 +/- 0.57 0.002% * 0.3246% (0.53 0.02 0.02) = 0.000% HA GLN 116 - HN ILE 19 18.49 +/- 0.53 0.000% * 0.6155% (1.00 0.02 0.02) = 0.000% HB2 SER 82 - HN ILE 19 19.26 +/- 0.74 0.000% * 0.3493% (0.57 0.02 0.02) = 0.000% HA SER 48 - HN ILE 19 16.89 +/- 0.71 0.001% * 0.1373% (0.22 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 290 (4.17, 8.93, 131.32 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 6.6, residual support = 171.4: O HA ILE 19 - HN ILE 19 2.90 +/- 0.02 99.965% * 99.1173% (0.87 6.60 171.42) = 100.000% kept HA THR 26 - HN ILE 19 11.73 +/- 0.47 0.024% * 0.1823% (0.53 0.02 0.02) = 0.000% HA CYS 53 - HN ILE 19 15.84 +/- 0.85 0.004% * 0.3457% (1.00 0.02 0.02) = 0.000% HA GLU- 25 - HN ILE 19 14.68 +/- 0.34 0.006% * 0.2241% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HN ILE 19 21.18 +/- 0.55 0.001% * 0.0771% (0.22 0.02 0.02) = 0.000% HA SER 82 - HN ILE 19 20.69 +/- 0.54 0.001% * 0.0535% (0.15 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 291 (4.17, 8.71, 131.46 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 5.05, residual support = 25.5: O HA ILE 19 - HN ALA 20 2.19 +/- 0.01 99.989% * 98.9679% (0.97 5.05 25.54) = 100.000% kept HA THR 26 - HN ALA 20 10.54 +/- 0.36 0.008% * 0.1525% (0.38 0.02 0.02) = 0.000% HA GLU- 25 - HN ALA 20 13.87 +/- 0.24 0.002% * 0.3253% (0.80 0.02 0.02) = 0.000% HA CYS 53 - HN ALA 20 16.49 +/- 0.74 0.001% * 0.3982% (0.98 0.02 0.02) = 0.000% HA SER 82 - HN ALA 20 18.89 +/- 0.70 0.000% * 0.1013% (0.25 0.02 0.02) = 0.000% HA GLU- 114 - HN ALA 20 24.28 +/- 0.46 0.000% * 0.0550% (0.14 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 292 (4.63, 8.71, 131.46 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 3.14, residual support = 15.2: O HA ALA 20 - HN ALA 20 2.88 +/- 0.03 99.923% * 99.6545% (0.97 3.14 15.24) = 100.000% kept HA LEU 71 - HN ALA 20 9.55 +/- 0.31 0.077% * 0.3455% (0.53 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 293 (8.46, 7.93, 121.01 ppm): 10 chemical-shift based assignments, quality = 0.764, support = 3.93, residual support = 10.4: T HN LYS+ 74 - HN CYS 21 2.55 +/- 0.34 99.872% * 99.2410% (0.76 10.00 3.93 10.43) = 100.000% kept HN THR 46 - HN CYS 21 8.43 +/- 0.39 0.091% * 0.1299% (1.00 1.00 0.02 0.02) = 0.000% T HN LYS+ 74 - HN ILE 119 17.98 +/- 0.37 0.001% * 0.3136% (0.24 10.00 0.02 0.02) = 0.000% HN LYS+ 112 - HN ILE 119 10.19 +/- 0.15 0.031% * 0.0102% (0.08 1.00 0.02 0.02) = 0.000% HN MET 92 - HN CYS 21 15.86 +/- 1.88 0.002% * 0.1228% (0.95 1.00 0.02 0.02) = 0.000% HN THR 46 - HN ILE 119 17.58 +/- 0.35 0.001% * 0.0410% (0.32 1.00 0.02 0.02) = 0.000% HN MET 92 - HN ILE 119 18.69 +/- 0.37 0.001% * 0.0388% (0.30 1.00 0.02 0.02) = 0.000% HN MET 11 - HN CYS 21 23.00 +/- 3.16 0.000% * 0.0534% (0.41 1.00 0.02 0.02) = 0.000% HN LYS+ 112 - HN CYS 21 22.27 +/- 0.60 0.000% * 0.0324% (0.25 1.00 0.02 0.02) = 0.000% HN MET 11 - HN ILE 119 32.51 +/- 1.97 0.000% * 0.0169% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 294 (4.62, 7.93, 121.01 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 2.86, residual support = 13.9: O HA ALA 20 - HN CYS 21 2.21 +/- 0.01 99.991% * 99.2362% (0.95 2.86 13.89) = 100.000% kept HA LEU 71 - HN CYS 21 10.70 +/- 0.24 0.008% * 0.1634% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HN ILE 119 19.83 +/- 0.46 0.000% * 0.2194% (0.30 0.02 0.02) = 0.000% HA LYS+ 102 - HN CYS 21 20.41 +/- 0.88 0.000% * 0.2503% (0.34 0.02 0.02) = 0.000% HA LEU 71 - HN ILE 119 16.58 +/- 0.48 0.001% * 0.0516% (0.07 0.02 0.02) = 0.000% HA LYS+ 102 - HN ILE 119 17.82 +/- 0.27 0.000% * 0.0791% (0.11 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 295 (4.22, 7.86, 120.86 ppm): 4 chemical-shift based assignments, quality = 0.832, support = 3.84, residual support = 41.0: O HA ASP- 62 - HN ASP- 62 2.82 +/- 0.02 99.985% * 98.9885% (0.83 3.84 41.03) = 100.000% kept HA SER 117 - HN ASP- 62 12.34 +/- 0.33 0.014% * 0.3881% (0.63 0.02 0.02) = 0.000% HB THR 26 - HN ASP- 62 22.12 +/- 0.81 0.000% * 0.5298% (0.85 0.02 0.02) = 0.000% HA SER 82 - HN ASP- 62 27.30 +/- 0.51 0.000% * 0.0936% (0.15 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 296 (4.37, 7.86, 120.86 ppm): 7 chemical-shift based assignments, quality = 0.523, support = 1.5, residual support = 6.59: HA PHE 59 - HN ASP- 62 3.64 +/- 0.22 98.607% * 92.4913% (0.52 1.50 6.59) = 99.981% kept HA ILE 56 - HN ASP- 62 7.56 +/- 0.22 1.264% * 1.2332% (0.52 0.02 0.02) = 0.017% HA ASP- 113 - HN ASP- 62 13.34 +/- 0.28 0.044% * 2.0287% (0.86 0.02 0.02) = 0.001% HA LEU 123 - HN ASP- 62 12.39 +/- 0.64 0.072% * 0.9897% (0.42 0.02 0.02) = 0.001% HA LYS+ 99 - HN ASP- 62 16.87 +/- 0.56 0.011% * 1.6281% (0.69 0.02 0.02) = 0.000% HA ASN 35 - HN ASP- 62 22.07 +/- 1.21 0.002% * 1.3153% (0.56 0.02 0.02) = 0.000% HA TRP 87 - HN ASP- 62 26.73 +/- 0.59 0.001% * 0.3137% (0.13 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.04 A, kept. Peak 297 (7.32, 9.10, 120.75 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 3.39, residual support = 23.6: HN THR 23 - HN HIS 22 2.33 +/- 0.14 99.878% * 97.3180% (0.69 3.39 23.62) = 99.999% kept HE3 TRP 27 - HN HIS 22 7.37 +/- 0.53 0.104% * 0.8348% (1.00 0.02 0.02) = 0.001% HN LYS+ 81 - HN HIS 22 10.07 +/- 0.64 0.017% * 0.1465% (0.18 0.02 0.02) = 0.000% QE PHE 95 - HN HIS 22 14.76 +/- 0.57 0.002% * 0.6076% (0.73 0.02 0.02) = 0.000% QD PHE 55 - HN HIS 22 21.83 +/- 0.83 0.000% * 0.8348% (1.00 0.02 0.02) = 0.000% HN LEU 67 - HN HIS 22 19.88 +/- 0.37 0.000% * 0.2582% (0.31 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 298 (4.62, 9.10, 120.75 ppm): 3 chemical-shift based assignments, quality = 0.945, support = 0.02, residual support = 5.24: HA ALA 20 - HN HIS 22 5.66 +/- 0.12 99.495% * 62.6587% (0.95 0.02 5.24) = 99.878% kept HA LEU 71 - HN HIS 22 13.78 +/- 0.27 0.483% * 14.7469% (0.22 0.02 0.02) = 0.114% HA LYS+ 102 - HN HIS 22 23.16 +/- 0.96 0.022% * 22.5944% (0.34 0.02 0.02) = 0.008% Distance limit 3.77 A violated in 20 structures by 1.88 A, eliminated. Peak unassigned. Peak 299 (8.11, 7.33, 104.59 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 3.86, residual support = 14.3: T HN THR 26 - HN THR 23 4.13 +/- 0.13 97.048% * 99.8319% (0.69 10.00 3.86 14.28) = 99.998% kept HN LEU 80 - HN THR 23 7.52 +/- 0.37 2.877% * 0.0496% (0.34 1.00 0.02 7.25) = 0.001% HN ALA 34 - HN THR 23 14.04 +/- 0.40 0.066% * 0.0362% (0.25 1.00 0.02 0.02) = 0.000% HN CYS 53 - HN THR 23 19.43 +/- 0.59 0.009% * 0.0823% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.01 A, kept. Peak 300 (9.10, 7.33, 104.59 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 3.39, residual support = 23.6: T HN HIS 22 - HN THR 23 2.33 +/- 0.14 99.839% * 99.9047% (0.99 10.00 3.39 23.62) = 100.000% kept HN ASP- 76 - HN THR 23 7.00 +/- 0.42 0.161% * 0.0953% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 301 (8.78, 9.21, 123.27 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 7.81, residual support = 37.1: T HN GLU- 25 - HN VAL 24 2.69 +/- 0.05 99.218% * 99.8571% (0.98 10.00 7.81 37.08) = 100.000% kept HN ASN 28 - HN VAL 24 6.07 +/- 0.13 0.771% * 0.0419% (0.41 1.00 0.02 13.28) = 0.000% HN ASP- 44 - HN VAL 24 12.47 +/- 0.45 0.011% * 0.1010% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 302 (9.21, 8.78, 120.28 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 7.81, residual support = 37.1: T HN VAL 24 - HN GLU- 25 2.69 +/- 0.05 100.000% *100.0000% (1.00 10.00 7.81 37.08) = 100.000% kept Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 303 (8.12, 8.78, 120.28 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 5.31, residual support = 27.6: T HN THR 26 - HN GLU- 25 2.82 +/- 0.05 99.998% * 99.9840% (0.97 10.00 5.31 27.60) = 100.000% kept HN LEU 71 - HN GLU- 25 17.89 +/- 0.40 0.002% * 0.0160% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 304 (8.78, 8.12, 116.43 ppm): 3 chemical-shift based assignments, quality = 0.974, support = 5.28, residual support = 27.4: T HN GLU- 25 - HN THR 26 2.82 +/- 0.05 92.008% * 93.2795% (0.98 10.00 5.31 27.60) = 99.387% kept HN ASN 28 - HN THR 26 4.24 +/- 0.10 7.985% * 6.6262% (0.41 1.00 3.39 0.16) = 0.613% HN ASP- 44 - HN THR 26 13.61 +/- 0.48 0.007% * 0.0943% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 305 (7.74, 8.12, 116.43 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 4.4, residual support = 22.0: HN TRP 27 - HN THR 26 2.64 +/- 0.02 99.989% * 98.4364% (0.99 4.40 22.01) = 100.000% kept HD1 TRP 87 - HN THR 26 14.49 +/- 1.68 0.005% * 0.2737% (0.61 0.02 0.02) = 0.000% HN GLU- 36 - HN THR 26 15.27 +/- 0.30 0.003% * 0.1125% (0.25 0.02 0.02) = 0.000% HN THR 39 - HN THR 26 18.37 +/- 0.51 0.001% * 0.2920% (0.65 0.02 0.02) = 0.000% HE3 TRP 87 - HN THR 26 17.77 +/- 2.20 0.002% * 0.1694% (0.38 0.02 0.02) = 0.000% HN ALA 91 - HN THR 26 20.20 +/- 1.20 0.001% * 0.3449% (0.76 0.02 0.02) = 0.000% HN ALA 61 - HN THR 26 21.19 +/- 0.80 0.000% * 0.3100% (0.69 0.02 0.02) = 0.000% HN LYS+ 102 - HN THR 26 21.10 +/- 1.15 0.000% * 0.0611% (0.14 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 306 (7.34, 8.12, 116.43 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 3.86, residual support = 14.3: HN THR 23 - HN THR 26 4.13 +/- 0.13 95.636% * 97.8407% (0.97 3.86 14.28) = 99.989% kept HE3 TRP 27 - HN THR 26 7.72 +/- 0.07 2.285% * 0.2556% (0.49 0.02 22.01) = 0.006% HD2 HIS 22 - HN THR 26 7.96 +/- 0.45 1.992% * 0.2354% (0.45 0.02 0.02) = 0.005% QE PHE 95 - HN THR 26 17.68 +/- 0.60 0.016% * 0.4967% (0.95 0.02 0.02) = 0.000% HD21 ASN 35 - HN THR 26 14.41 +/- 1.24 0.061% * 0.0711% (0.14 0.02 0.02) = 0.000% HN LEU 67 - HN THR 26 22.49 +/- 0.52 0.004% * 0.4847% (0.92 0.02 0.02) = 0.000% HD1 TRP 49 - HN THR 26 21.93 +/- 1.21 0.005% * 0.3185% (0.61 0.02 0.02) = 0.000% QD PHE 55 - HN THR 26 25.42 +/- 0.91 0.002% * 0.2973% (0.57 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 307 (7.32, 7.73, 123.24 ppm): 12 chemical-shift based assignments, quality = 0.785, support = 3.74, residual support = 31.6: HN THR 23 - HN TRP 27 4.03 +/- 0.16 82.760% * 30.2114% (0.69 3.16 2.16) = 68.405% kept HE3 TRP 27 - HN TRP 27 5.28 +/- 0.09 16.727% * 69.0412% (1.00 4.98 95.26) = 31.595% kept HN LYS+ 81 - HN TRP 27 11.99 +/- 0.55 0.124% * 0.0487% (0.18 0.02 0.02) = 0.000% QE PHE 95 - HN TRP 27 15.65 +/- 0.58 0.025% * 0.2018% (0.73 0.02 0.02) = 0.000% QE PHE 95 - HN ALA 91 11.61 +/- 0.82 0.161% * 0.0249% (0.09 0.02 0.02) = 0.000% QD PHE 55 - HN ALA 91 14.48 +/- 1.62 0.051% * 0.0343% (0.12 0.02 0.02) = 0.000% HE3 TRP 27 - HN ALA 91 15.34 +/- 1.48 0.033% * 0.0343% (0.12 0.02 0.02) = 0.000% QD PHE 55 - HN TRP 27 23.68 +/- 0.87 0.002% * 0.2773% (1.00 0.02 0.02) = 0.000% HN LYS+ 81 - HN ALA 91 12.53 +/- 0.39 0.095% * 0.0060% (0.02 0.02 0.02) = 0.000% HN LEU 67 - HN TRP 27 20.28 +/- 0.49 0.005% * 0.0858% (0.31 0.02 0.02) = 0.000% HN THR 23 - HN ALA 91 17.19 +/- 0.93 0.015% * 0.0236% (0.08 0.02 0.02) = 0.000% HN LEU 67 - HN ALA 91 25.38 +/- 0.73 0.001% * 0.0106% (0.04 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.04 A, kept. Peak 308 (8.12, 7.73, 123.24 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.4, residual support = 22.0: T HN THR 26 - HN TRP 27 2.64 +/- 0.02 99.995% * 99.8587% (0.97 10.00 4.40 22.01) = 100.000% kept HN LEU 71 - HN TRP 27 14.10 +/- 0.40 0.004% * 0.0160% (0.15 1.00 0.02 0.02) = 0.000% T HN THR 26 - HN ALA 91 20.20 +/- 1.20 0.001% * 0.1234% (0.12 10.00 0.02 0.02) = 0.000% HN LEU 71 - HN ALA 91 24.28 +/- 1.00 0.000% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 309 (8.62, 7.73, 123.24 ppm): 8 chemical-shift based assignments, quality = 0.117, support = 6.79, residual support = 33.2: T HN GLN 90 - HN ALA 91 2.12 +/- 0.28 99.982% * 91.0962% (0.12 10.00 6.79 33.20) = 100.000% kept T HN GLN 90 - HN TRP 27 18.43 +/- 1.07 0.000% * 7.3725% (0.95 10.00 0.02 0.02) = 0.000% HN SER 82 - HN TRP 27 11.52 +/- 0.53 0.005% * 0.1735% (0.22 1.00 0.02 0.02) = 0.000% HN GLY 109 - HN ALA 91 10.11 +/- 0.50 0.010% * 0.0507% (0.07 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN TRP 27 19.27 +/- 1.03 0.000% * 0.7794% (1.00 1.00 0.02 0.02) = 0.000% HN GLY 109 - HN TRP 27 21.32 +/- 0.71 0.000% * 0.4100% (0.53 1.00 0.02 0.02) = 0.000% HN SER 82 - HN ALA 91 13.02 +/- 0.35 0.002% * 0.0214% (0.03 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN ALA 91 22.69 +/- 1.39 0.000% * 0.0963% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 310 (8.80, 7.73, 123.24 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 5.19, residual support = 46.8: T HN ASN 28 - HN TRP 27 2.69 +/- 0.07 90.507% * 99.7328% (0.99 10.00 5.19 46.83) = 99.996% kept HN GLU- 25 - HN TRP 27 3.93 +/- 0.09 9.467% * 0.0378% (0.38 1.00 0.02 0.02) = 0.004% HN ASP- 44 - HN TRP 27 11.23 +/- 0.48 0.018% * 0.0414% (0.41 1.00 0.02 0.02) = 0.000% T HN ASN 28 - HN ALA 91 19.98 +/- 1.37 0.001% * 0.1232% (0.12 10.00 0.02 0.02) = 0.000% HN ASP- 44 - HN ALA 91 13.72 +/- 0.93 0.006% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% HN ASN 69 - HN TRP 27 20.07 +/- 0.50 0.001% * 0.0490% (0.49 1.00 0.02 0.02) = 0.000% HN GLU- 25 - HN ALA 91 18.80 +/- 1.33 0.001% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% HN ASN 69 - HN ALA 91 28.61 +/- 0.74 0.000% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 311 (7.18, 10.20, 129.00 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 2.01, residual support = 95.3: O HD1 TRP 27 - HE1 TRP 27 2.64 +/- 0.00 99.799% * 96.5569% (0.76 2.01 95.26) = 99.997% kept HE21 GLN 30 - HE1 TRP 27 8.25 +/- 1.36 0.199% * 1.2475% (0.99 0.02 0.02) = 0.003% QD PHE 59 - HE1 TRP 27 16.65 +/- 0.69 0.002% * 0.9619% (0.76 0.02 0.02) = 0.000% HH2 TRP 49 - HE1 TRP 27 22.47 +/- 1.59 0.000% * 1.2337% (0.98 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 312 (6.73, 10.20, 129.00 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 1.2, residual support = 95.3: O HZ2 TRP 27 - HE1 TRP 27 2.85 +/- 0.00 99.997% * 98.2228% (0.45 1.20 95.26) = 100.000% kept HZ PHE 72 - HE1 TRP 27 16.03 +/- 0.54 0.003% * 1.7772% (0.49 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 313 (8.30, 8.80, 115.33 ppm): 6 chemical-shift based assignments, quality = 0.975, support = 5.33, residual support = 29.5: HN GLU- 29 - HN ASN 28 2.61 +/- 0.05 94.051% * 67.5929% (0.98 5.39 30.10) = 97.090% kept HN GLN 30 - HN ASN 28 4.15 +/- 0.10 5.943% * 32.0590% (0.80 3.13 8.20) = 2.910% kept HN ASP- 86 - HN ASN 28 14.98 +/- 0.99 0.003% * 0.2219% (0.87 0.02 0.02) = 0.000% HN GLU- 14 - HN ASN 28 18.26 +/- 2.03 0.001% * 0.0569% (0.22 0.02 0.02) = 0.000% HN VAL 18 - HN ASN 28 16.21 +/- 0.25 0.002% * 0.0346% (0.14 0.02 0.02) = 0.000% HE1 HIS 122 - HN ASN 28 20.78 +/- 2.06 0.000% * 0.0346% (0.14 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 314 (7.74, 8.80, 115.33 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 5.19, residual support = 46.8: HN TRP 27 - HN ASN 28 2.69 +/- 0.07 99.971% * 98.6700% (0.99 5.19 46.83) = 100.000% kept HD1 TRP 87 - HN ASN 28 13.78 +/- 1.56 0.008% * 0.2328% (0.61 0.02 0.02) = 0.000% HN GLU- 36 - HN ASN 28 12.05 +/- 0.22 0.013% * 0.0957% (0.25 0.02 0.02) = 0.000% HN THR 39 - HN ASN 28 15.11 +/- 0.43 0.003% * 0.2483% (0.65 0.02 0.02) = 0.000% HE3 TRP 87 - HN ASN 28 16.53 +/- 2.20 0.003% * 0.1441% (0.38 0.02 0.02) = 0.000% HN ALA 91 - HN ASN 28 19.98 +/- 1.37 0.001% * 0.2934% (0.76 0.02 0.02) = 0.000% HN ALA 61 - HN ASN 28 20.39 +/- 0.74 0.001% * 0.2637% (0.69 0.02 0.02) = 0.000% HN LYS+ 102 - HN ASN 28 17.07 +/- 1.21 0.002% * 0.0520% (0.14 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 315 (7.17, 8.80, 115.33 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 5.37, residual support = 46.8: HD1 TRP 27 - HN ASN 28 2.15 +/- 0.31 99.825% * 98.1328% (0.41 5.37 46.83) = 99.999% kept HE21 GLN 30 - HN ASN 28 7.04 +/- 1.41 0.175% * 0.6800% (0.76 0.02 8.20) = 0.001% QD PHE 59 - HN ASN 28 18.71 +/- 0.58 0.000% * 0.3658% (0.41 0.02 0.02) = 0.000% HH2 TRP 49 - HN ASN 28 23.83 +/- 1.60 0.000% * 0.8214% (0.92 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 316 (6.96, 8.80, 115.33 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 5.37, residual support = 95.9: HD22 ASN 28 - HN ASN 28 1.89 +/- 0.23 99.999% * 99.9294% (0.92 5.37 95.92) = 100.000% kept QE PHE 72 - HN ASN 28 15.09 +/- 0.33 0.001% * 0.0706% (0.18 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 317 (6.97, 7.61, 111.81 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 2.31, residual support = 95.9: O HD22 ASN 28 - HD21 ASN 28 1.73 +/- 0.00 100.000% * 99.6057% (0.98 2.31 95.92) = 100.000% kept QE PHE 72 - HD21 ASN 28 15.91 +/- 0.53 0.000% * 0.3943% (0.45 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 318 (4.18, 7.61, 111.81 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 1.4, residual support = 4.26: HA GLU- 25 - HD21 ASN 28 4.65 +/- 0.07 99.667% * 96.8995% (1.00 1.40 4.26) = 99.997% kept HA SER 82 - HD21 ASN 28 13.23 +/- 0.72 0.205% * 0.7843% (0.57 0.02 0.02) = 0.002% HA ILE 19 - HD21 ASN 28 14.36 +/- 0.36 0.118% * 1.3104% (0.95 0.02 0.02) = 0.002% HA CYS 53 - HD21 ASN 28 21.70 +/- 0.63 0.010% * 1.0059% (0.73 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.44 A, kept. Peak 319 (4.14, 8.80, 115.33 ppm): 8 chemical-shift based assignments, quality = 0.828, support = 5.92, residual support = 92.4: O HA ASN 28 - HN ASN 28 2.75 +/- 0.02 93.343% * 64.3291% (0.84 5.99 95.92) = 96.321% kept HA THR 26 - HN ASN 28 4.30 +/- 0.14 6.636% * 34.5626% (0.65 4.15 0.16) = 3.679% kept HA ALA 34 - HN ASN 28 12.04 +/- 0.39 0.014% * 0.2483% (0.97 0.02 0.02) = 0.000% HA1 GLY 101 - HN ASN 28 14.02 +/- 1.87 0.007% * 0.2567% (1.00 0.02 0.02) = 0.000% HA LEU 115 - HN ASN 28 23.55 +/- 0.58 0.000% * 0.2232% (0.87 0.02 0.02) = 0.000% HA GLU- 114 - HN ASN 28 27.05 +/- 0.67 0.000% * 0.2434% (0.95 0.02 0.02) = 0.000% HA ARG+ 54 - HN ASN 28 24.11 +/- 0.85 0.000% * 0.0794% (0.31 0.02 0.02) = 0.000% HA ALA 124 - HN ASN 28 30.70 +/- 0.62 0.000% * 0.0573% (0.22 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 320 (4.50, 7.73, 123.24 ppm): 10 chemical-shift based assignments, quality = 0.919, support = 4.65, residual support = 91.0: O HA TRP 27 - HN TRP 27 2.78 +/- 0.03 55.491% * 92.4743% (0.97 4.73 95.26) = 94.699% kept O HA ALA 91 - HN ALA 91 2.88 +/- 0.02 44.487% * 6.4566% (0.10 3.22 14.35) = 5.301% kept HA PRO 52 - HN ALA 91 11.80 +/- 2.03 0.017% * 0.0344% (0.08 0.02 0.02) = 0.000% HA ALA 91 - HN TRP 27 19.41 +/- 1.33 0.001% * 0.3242% (0.80 0.02 0.02) = 0.000% HA VAL 107 - HN TRP 27 21.87 +/- 0.60 0.000% * 0.2619% (0.65 0.02 0.02) = 0.000% HA VAL 107 - HN ALA 91 15.53 +/- 0.69 0.002% * 0.0324% (0.08 0.02 0.02) = 0.000% HA PRO 52 - HN TRP 27 24.76 +/- 0.60 0.000% * 0.2781% (0.69 0.02 0.02) = 0.000% HA TRP 27 - HN ALA 91 19.24 +/- 1.17 0.001% * 0.0483% (0.12 0.02 0.02) = 0.000% HA LYS+ 111 - HN ALA 91 15.57 +/- 0.28 0.002% * 0.0099% (0.02 0.02 0.02) = 0.000% HA LYS+ 111 - HN TRP 27 26.71 +/- 0.67 0.000% * 0.0801% (0.20 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 321 (4.22, 7.73, 123.24 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 4.4, residual support = 22.0: HB THR 26 - HN TRP 27 3.30 +/- 0.07 99.949% * 98.9927% (0.99 4.40 22.01) = 100.000% kept HA SER 82 - HN TRP 27 13.33 +/- 0.59 0.024% * 0.0795% (0.18 0.02 0.02) = 0.000% HA ASP- 62 - HN TRP 27 22.20 +/- 0.59 0.001% * 0.4380% (0.97 0.02 0.02) = 0.000% HA SER 82 - HN ALA 91 13.46 +/- 0.33 0.022% * 0.0098% (0.02 0.02 0.02) = 0.000% HB THR 26 - HN ALA 91 20.46 +/- 1.08 0.002% * 0.0556% (0.12 0.02 0.02) = 0.000% HA SER 117 - HN TRP 27 28.44 +/- 0.55 0.000% * 0.3296% (0.73 0.02 0.02) = 0.000% HA ASP- 62 - HN ALA 91 23.13 +/- 0.48 0.001% * 0.0541% (0.12 0.02 0.02) = 0.000% HA SER 117 - HN ALA 91 24.11 +/- 0.36 0.001% * 0.0407% (0.09 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.03 A, kept. Peak 322 (4.77, 8.12, 116.43 ppm): 1 chemical-shift based assignment, quality = 0.154, support = 0.02, residual support = 0.02: HA ASP- 105 - HN THR 26 24.70 +/- 0.67 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 4.24 A violated in 20 structures by 20.46 A, eliminated. Peak unassigned. Peak 323 (4.20, 8.12, 116.43 ppm): 6 chemical-shift based assignments, quality = 0.196, support = 4.28, residual support = 34.4: O HB THR 26 - HN THR 26 1.96 +/- 0.01 97.608% * 17.5363% (0.15 4.16 35.21) = 89.790% kept O HA GLU- 25 - HN THR 26 3.63 +/- 0.00 2.389% * 81.4800% (0.57 5.27 27.60) = 10.210% kept HA SER 82 - HN THR 26 12.88 +/- 0.74 0.001% * 0.5447% (1.00 0.02 0.02) = 0.000% HA ILE 19 - HN THR 26 11.57 +/- 0.27 0.002% * 0.1862% (0.34 0.02 0.02) = 0.000% HA ASP- 62 - HN THR 26 24.33 +/- 0.63 0.000% * 0.1685% (0.31 0.02 0.02) = 0.000% HA CYS 53 - HN THR 26 22.29 +/- 0.56 0.000% * 0.0842% (0.15 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 324 (4.82, 8.78, 120.28 ppm): 5 chemical-shift based assignments, quality = 0.637, support = 3.06, residual support = 6.37: HB THR 23 - HN GLU- 25 2.72 +/- 0.36 87.654% * 29.6911% (0.53 2.87 6.37) = 75.485% kept HA THR 23 - HN GLU- 25 3.83 +/- 0.18 12.151% * 69.5584% (0.98 3.61 6.37) = 24.514% kept HA LEU 80 - HN GLU- 25 8.19 +/- 0.58 0.188% * 0.2698% (0.69 0.02 0.02) = 0.001% HA ASP- 78 - HN GLU- 25 14.08 +/- 0.56 0.006% * 0.3715% (0.95 0.02 0.02) = 0.000% HA ASP- 105 - HN GLU- 25 24.53 +/- 0.74 0.000% * 0.1092% (0.28 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.01 A, kept. Peak 325 (4.19, 8.78, 120.28 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.95, residual support = 126.2: O HA GLU- 25 - HN GLU- 25 2.76 +/- 0.02 99.958% * 99.2613% (0.87 5.95 126.19) = 100.000% kept HA SER 82 - HN GLU- 25 10.56 +/- 0.68 0.035% * 0.3452% (0.90 0.02 0.02) = 0.000% HA ILE 19 - HN GLU- 25 13.64 +/- 0.26 0.007% * 0.2490% (0.65 0.02 0.02) = 0.000% HA CYS 53 - HN GLU- 25 22.18 +/- 0.59 0.000% * 0.1445% (0.38 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 326 (4.83, 9.21, 123.27 ppm): 5 chemical-shift based assignments, quality = 0.712, support = 5.07, residual support = 25.3: O HA THR 23 - HN VAL 24 2.21 +/- 0.06 91.529% * 74.9416% (0.73 5.06 25.32) = 97.201% kept HB THR 23 - HN VAL 24 3.35 +/- 0.15 8.074% * 24.4545% (0.22 5.39 25.32) = 2.798% kept HA LEU 80 - HN VAL 24 5.77 +/- 0.57 0.387% * 0.1391% (0.34 0.02 9.17) = 0.001% HA ASP- 78 - HN VAL 24 11.47 +/- 0.55 0.005% * 0.3935% (0.97 0.02 0.02) = 0.000% HA PHE 45 - HN VAL 24 11.50 +/- 0.58 0.005% * 0.0714% (0.18 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 327 (4.80, 7.33, 104.59 ppm): 5 chemical-shift based assignments, quality = 0.717, support = 3.36, residual support = 19.3: O HA THR 23 - HN THR 23 2.87 +/- 0.03 83.919% * 31.7731% (0.61 3.10 19.33) = 71.767% kept O HB THR 23 - HN THR 23 3.81 +/- 0.06 15.539% * 67.4918% (1.00 4.01 19.33) = 28.229% kept HA LEU 80 - HN THR 23 6.82 +/- 0.49 0.524% * 0.3193% (0.95 0.02 7.25) = 0.005% HA ASP- 78 - HN THR 23 11.82 +/- 0.45 0.018% * 0.1042% (0.31 0.02 0.02) = 0.000% HA ASP- 105 - HN THR 23 23.60 +/- 0.55 0.000% * 0.3116% (0.92 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 328 (4.64, 7.33, 104.59 ppm): 2 chemical-shift based assignments, quality = 0.728, support = 0.02, residual support = 0.02: HA ALA 20 - HN THR 23 7.08 +/- 0.11 98.620% * 46.5057% (0.73 0.02 0.02) = 98.416% kept HA LEU 71 - HN THR 23 14.45 +/- 0.32 1.380% * 53.4943% (0.84 0.02 0.02) = 1.584% kept Distance limit 3.81 A violated in 20 structures by 3.25 A, eliminated. Peak unassigned. Peak 329 (4.22, 7.33, 104.59 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 2.25, residual support = 14.3: HB THR 26 - HN THR 23 3.49 +/- 0.17 99.918% * 98.3538% (0.99 2.25 14.28) = 100.000% kept HA SER 82 - HN THR 23 11.65 +/- 0.73 0.080% * 0.1545% (0.18 0.02 0.02) = 0.000% HA ASP- 62 - HN THR 23 21.76 +/- 0.53 0.002% * 0.8513% (0.97 0.02 0.02) = 0.000% HA SER 117 - HN THR 23 28.82 +/- 0.42 0.000% * 0.6405% (0.73 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.04 A, kept. Peak 330 (7.61, 6.97, 111.81 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 2.31, residual support = 95.9: O HD21 ASN 28 - HD22 ASN 28 1.73 +/- 0.00 99.991% * 98.0964% (0.98 2.31 95.92) = 100.000% kept HZ2 TRP 87 - HD22 ASN 28 10.19 +/- 2.22 0.008% * 0.8585% (0.99 0.02 0.02) = 0.000% QE PHE 60 - HD22 ASN 28 13.24 +/- 0.56 0.001% * 0.4216% (0.49 0.02 0.02) = 0.000% HN LEU 63 - HD22 ASN 28 20.88 +/- 0.60 0.000% * 0.3561% (0.41 0.02 0.02) = 0.000% HN ILE 56 - HD22 ASN 28 23.39 +/- 0.59 0.000% * 0.2673% (0.31 0.02 0.02) = 0.000% Distance limit 2.43 A violated in 0 structures by 0.00 A, kept. Peak 331 (8.79, 8.29, 121.00 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 5.39, residual support = 30.1: T HN ASN 28 - HN GLU- 29 2.61 +/- 0.05 99.462% * 99.7796% (0.76 10.00 5.39 30.10) = 99.999% kept HN GLU- 25 - HN GLU- 29 6.25 +/- 0.09 0.532% * 0.0948% (0.73 1.00 0.02 0.02) = 0.001% HN ASP- 44 - HN GLU- 29 13.29 +/- 0.59 0.006% * 0.0998% (0.76 1.00 0.02 0.02) = 0.000% HN ASN 69 - HN GLU- 29 19.28 +/- 0.52 0.001% * 0.0258% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 332 (7.84, 8.31, 118.54 ppm): 10 chemical-shift based assignments, quality = 0.726, support = 7.04, residual support = 50.8: T HN LEU 31 - HN GLN 30 2.39 +/- 0.07 99.996% * 98.4622% (0.73 10.00 7.04 50.82) = 100.000% kept T HN PHE 55 - HN GLN 30 25.58 +/- 0.55 0.000% * 1.3086% (0.97 10.00 0.02 0.02) = 0.000% HN ASP- 62 - HN GLN 30 20.37 +/- 0.78 0.000% * 0.0877% (0.65 1.00 0.02 0.02) = 0.000% HN LEU 31 - HN LYS+ 99 13.95 +/- 0.86 0.003% * 0.0065% (0.05 1.00 0.02 0.02) = 0.000% HN ALA 88 - HN GLN 30 21.78 +/- 1.17 0.000% * 0.0713% (0.53 1.00 0.02 0.02) = 0.000% HN ASP- 62 - HN LYS+ 99 17.58 +/- 0.40 0.001% * 0.0058% (0.04 1.00 0.02 0.02) = 0.000% HN ARG+ 54 - HN GLN 30 24.70 +/- 0.58 0.000% * 0.0419% (0.31 1.00 0.02 0.02) = 0.000% HN PHE 55 - HN LYS+ 99 24.17 +/- 0.32 0.000% * 0.0086% (0.06 1.00 0.02 0.02) = 0.000% HN ALA 88 - HN LYS+ 99 26.21 +/- 0.59 0.000% * 0.0047% (0.03 1.00 0.02 0.02) = 0.000% HN ARG+ 54 - HN LYS+ 99 24.92 +/- 0.25 0.000% * 0.0027% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 334 (7.85, 8.06, 119.69 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 5.85, residual support = 44.3: T HN LEU 31 - HN GLN 32 2.81 +/- 0.10 99.870% * 99.0995% (0.98 10.00 5.85 44.27) = 100.000% kept HN LYS+ 38 - HN GLN 32 8.59 +/- 0.18 0.129% * 0.0225% (0.22 1.00 0.02 0.02) = 0.000% T HN PHE 55 - HN GLN 32 27.92 +/- 0.51 0.000% * 0.6945% (0.69 10.00 0.02 0.02) = 0.000% HN ASP- 62 - HN GLN 32 22.01 +/- 0.70 0.000% * 0.0956% (0.95 1.00 0.02 0.02) = 0.000% HN ARG+ 54 - HN GLN 32 27.32 +/- 0.54 0.000% * 0.0654% (0.65 1.00 0.02 0.02) = 0.000% HN ALA 88 - HN GLN 32 23.67 +/- 1.23 0.000% * 0.0225% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 335 (6.81, 7.57, 112.27 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 1.0, residual support = 43.8: O HE22 GLN 32 - HE21 GLN 32 1.73 +/- 0.00 100.000% * 94.7686% (0.87 1.00 43.82) = 100.000% kept HE22 GLN 17 - HE21 GLN 32 21.94 +/- 2.24 0.000% * 2.1418% (0.98 0.02 0.02) = 0.000% HD2 HIS 122 - HE21 GLN 32 24.08 +/- 1.17 0.000% * 0.6744% (0.31 0.02 0.02) = 0.000% HE22 GLN 90 - HE21 GLN 32 32.34 +/- 2.45 0.000% * 1.6699% (0.76 0.02 0.02) = 0.000% HE22 GLN 116 - HE21 GLN 32 33.60 +/- 1.63 0.000% * 0.7453% (0.34 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 336 (7.58, 6.80, 112.28 ppm): 15 chemical-shift based assignments, quality = 0.835, support = 1.0, residual support = 43.8: O T HE21 GLN 32 - HE22 GLN 32 1.73 +/- 0.00 99.997% * 97.8537% (0.83 10.00 1.00 43.82) = 100.000% kept HN ALA 84 - HE22 GLN 90 10.79 +/- 1.50 0.003% * 0.0885% (0.38 1.00 0.02 0.02) = 0.000% T HE21 GLN 32 - HE22 GLN 17 21.94 +/- 2.24 0.000% * 0.2347% (0.10 10.00 0.02 0.02) = 0.000% HN LEU 63 - HE22 GLN 17 14.43 +/- 0.81 0.000% * 0.0170% (0.07 1.00 0.02 0.02) = 0.000% HN ILE 56 - HE22 GLN 90 18.44 +/- 1.70 0.000% * 0.0648% (0.28 1.00 0.02 0.02) = 0.000% HN ALA 84 - HE22 GLN 32 23.16 +/- 1.39 0.000% * 0.2322% (0.99 1.00 0.02 0.02) = 0.000% HN LYS+ 111 - HE22 GLN 90 19.77 +/- 1.12 0.000% * 0.0885% (0.38 1.00 0.02 0.02) = 0.000% T HE21 GLN 32 - HE22 GLN 90 32.34 +/- 2.45 0.000% * 0.7458% (0.32 10.00 0.02 0.02) = 0.000% HN LEU 63 - HE22 GLN 32 26.01 +/- 0.61 0.000% * 0.1421% (0.61 1.00 0.02 0.02) = 0.000% HN ILE 56 - HE22 GLN 17 21.13 +/- 1.42 0.000% * 0.0204% (0.09 1.00 0.02 0.02) = 0.000% HN LYS+ 111 - HE22 GLN 32 31.61 +/- 1.14 0.000% * 0.2322% (0.99 1.00 0.02 0.02) = 0.000% HN ILE 56 - HE22 GLN 32 31.63 +/- 0.70 0.000% * 0.1701% (0.73 1.00 0.02 0.02) = 0.000% HN LEU 63 - HE22 GLN 90 26.35 +/- 1.17 0.000% * 0.0542% (0.23 1.00 0.02 0.02) = 0.000% HN LYS+ 111 - HE22 GLN 17 25.80 +/- 0.98 0.000% * 0.0278% (0.12 1.00 0.02 0.02) = 0.000% HN ALA 84 - HE22 GLN 17 26.00 +/- 1.04 0.000% * 0.0278% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 338 (7.75, 8.36, 120.50 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 5.3, residual support = 46.4: HN GLU- 36 - HN ASN 35 2.33 +/- 0.06 99.435% * 98.6560% (0.90 5.30 46.42) = 99.998% kept HN THR 39 - HN ASN 35 5.60 +/- 0.33 0.543% * 0.4007% (0.97 0.02 0.02) = 0.002% HN LYS+ 102 - HN ASN 35 10.38 +/- 1.22 0.017% * 0.3015% (0.73 0.02 0.02) = 0.000% HN TRP 27 - HN ASN 35 12.25 +/- 0.18 0.005% * 0.1707% (0.41 0.02 0.02) = 0.000% HD1 TRP 87 - HN ASN 35 21.38 +/- 1.12 0.000% * 0.4070% (0.98 0.02 0.02) = 0.000% HN ALA 91 - HN ASN 35 26.53 +/- 1.38 0.000% * 0.0641% (0.15 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 339 (6.53, 7.37, 110.13 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 2.0, residual support = 54.4: O T HD22 ASN 35 - HD21 ASN 35 1.73 +/- 0.00 100.000% *100.0000% (0.99 10.00 2.00 54.39) = 100.000% kept Distance limit 2.46 A violated in 0 structures by 0.00 A, kept. Peak 340 (4.38, 8.36, 120.50 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 4.26, residual support = 54.4: O HA ASN 35 - HN ASN 35 2.85 +/- 0.01 99.701% * 97.7082% (0.98 4.26 54.39) = 99.999% kept HA LEU 40 - HN ASN 35 8.30 +/- 0.75 0.196% * 0.2278% (0.49 0.02 0.02) = 0.000% HA LYS+ 99 - HN ASN 35 9.47 +/- 0.84 0.086% * 0.4197% (0.90 0.02 0.02) = 0.000% HA GLU- 15 - HN ASN 35 13.80 +/- 1.68 0.012% * 0.1444% (0.31 0.02 0.02) = 0.000% HA SER 13 - HN ASN 35 16.33 +/- 2.21 0.004% * 0.1444% (0.31 0.02 0.02) = 0.000% HA LEU 123 - HN ASN 35 21.32 +/- 0.97 0.001% * 0.4669% (1.00 0.02 0.02) = 0.000% HA ILE 56 - HN ASN 35 24.86 +/- 0.70 0.000% * 0.4638% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN ASN 35 24.28 +/- 0.83 0.000% * 0.1596% (0.34 0.02 0.02) = 0.000% HA ASP- 113 - HN ASN 35 29.32 +/- 0.72 0.000% * 0.2650% (0.57 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 342 (7.19, 6.64, 111.61 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 2.51, residual support = 161.4: O HE21 GLN 30 - HE22 GLN 30 1.73 +/- 0.00 99.950% * 97.6461% (0.90 2.51 161.43) = 100.000% kept HD1 TRP 27 - HE22 GLN 30 6.35 +/- 0.64 0.049% * 0.8614% (0.99 0.02 0.02) = 0.000% QD PHE 59 - HE22 GLN 30 14.71 +/- 0.77 0.000% * 0.8614% (0.99 0.02 0.02) = 0.000% HH2 TRP 49 - HE22 GLN 30 23.13 +/- 1.47 0.000% * 0.6311% (0.73 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 343 (6.64, 7.18, 111.61 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 2.51, residual support = 161.4: O T HE22 GLN 30 - HE21 GLN 30 1.73 +/- 0.00 100.000% * 99.8775% (0.92 10.00 2.51 161.43) = 100.000% kept HD22 ASN 69 - HE21 GLN 30 15.26 +/- 2.00 0.000% * 0.0656% (0.61 1.00 0.02 0.02) = 0.000% HN TRP 49 - HE21 GLN 30 20.63 +/- 1.05 0.000% * 0.0569% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 344 (4.46, 8.31, 118.54 ppm): 12 chemical-shift based assignments, quality = 0.207, support = 0.0196, residual support = 0.0196: HA VAL 42 - HN LYS+ 99 7.72 +/- 0.23 90.059% * 0.4257% (0.02 0.02 0.02) = 43.655% kept HA VAL 42 - HN GLN 30 12.37 +/- 0.63 5.549% * 6.4793% (0.25 0.02 0.02) = 40.943% kept HA GLN 90 - HN GLN 30 22.07 +/- 0.88 0.171% * 25.0767% (0.97 0.02 0.02) = 4.880% kept HA ALA 110 - HN GLN 30 23.67 +/- 0.71 0.111% * 25.9267% (1.00 0.02 0.02) = 3.290% kept HA VAL 107 - HN LYS+ 99 13.59 +/- 0.19 3.063% * 0.5823% (0.02 0.02 0.02) = 2.031% kept HA VAL 107 - HN GLN 30 22.11 +/- 0.73 0.166% * 8.8635% (0.34 0.02 0.02) = 1.674% kept HA PHE 55 - HN GLN 30 26.42 +/- 0.72 0.057% * 21.7040% (0.84 0.02 0.02) = 1.417% kept HA ALA 91 - HN GLN 30 22.61 +/- 1.35 0.151% * 5.7850% (0.22 0.02 0.02) = 0.997% HA ALA 110 - HN LYS+ 99 19.09 +/- 0.38 0.405% * 1.7034% (0.07 0.02 0.02) = 0.786% HA PHE 55 - HN LYS+ 99 24.20 +/- 0.35 0.096% * 1.4259% (0.05 0.02 0.02) = 0.157% HA GLN 90 - HN LYS+ 99 25.82 +/- 0.90 0.067% * 1.6475% (0.06 0.02 0.02) = 0.126% HA ALA 91 - HN LYS+ 99 23.88 +/- 0.21 0.104% * 0.3801% (0.01 0.02 0.02) = 0.045% Distance limit 4.15 A violated in 20 structures by 3.45 A, eliminated. Peak unassigned. Peak 346 (8.09, 7.95, 120.58 ppm): 4 chemical-shift based assignments, quality = 0.792, support = 4.93, residual support = 37.7: HN ALA 34 - HN LYS+ 33 2.62 +/- 0.10 55.569% * 81.2890% (0.90 4.92 42.19) = 84.965% kept HN GLN 32 - HN LYS+ 33 2.72 +/- 0.09 44.430% * 17.9907% (0.20 4.94 12.25) = 15.035% kept HN LEU 80 - HN LYS+ 33 19.36 +/- 0.56 0.000% * 0.3554% (0.97 0.02 0.02) = 0.000% HN CYS 53 - HN LYS+ 33 26.96 +/- 0.51 0.000% * 0.3650% (0.99 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 347 (7.36, 6.53, 110.12 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 2.0, residual support = 54.4: O HD21 ASN 35 - HD22 ASN 35 1.73 +/- 0.00 100.000% * 95.5852% (0.73 2.00 54.39) = 100.000% kept HD2 HIS 22 - HD22 ASN 35 19.88 +/- 1.30 0.000% * 1.3134% (1.00 0.02 0.02) = 0.000% HN THR 23 - HD22 ASN 35 17.44 +/- 1.42 0.000% * 0.4490% (0.34 0.02 0.02) = 0.000% HN LEU 67 - HD22 ASN 35 20.10 +/- 1.61 0.000% * 0.9559% (0.73 0.02 0.02) = 0.000% QE PHE 95 - HD22 ASN 35 19.30 +/- 1.18 0.000% * 0.4063% (0.31 0.02 0.02) = 0.000% HD1 TRP 49 - HD22 ASN 35 31.22 +/- 1.45 0.000% * 1.2903% (0.98 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 348 (8.36, 7.76, 119.36 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 5.3, residual support = 46.4: T HN ASN 35 - HN GLU- 36 2.33 +/- 0.06 99.995% * 99.7986% (0.99 10.00 5.30 46.42) = 100.000% kept T HN LYS+ 99 - HN GLU- 36 12.84 +/- 0.65 0.004% * 0.1363% (0.14 10.00 0.02 0.02) = 0.000% HN ALA 12 - HN GLU- 36 16.96 +/- 2.75 0.001% * 0.0651% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 349 (7.74, 7.91, 112.05 ppm): 8 chemical-shift based assignments, quality = 0.289, support = 3.88, residual support = 18.0: HN GLU- 36 - HN SER 37 2.34 +/- 0.09 94.306% * 34.3237% (0.25 3.99 19.69) = 90.010% kept HN THR 39 - HN SER 37 4.02 +/- 0.68 5.683% * 63.2211% (0.65 2.83 2.49) = 9.990% kept HN TRP 27 - HN SER 37 14.97 +/- 0.50 0.001% * 0.6837% (0.99 0.02 0.02) = 0.000% HN LYS+ 102 - HN SER 37 11.38 +/- 1.29 0.010% * 0.0933% (0.14 0.02 0.02) = 0.000% HN ALA 61 - HN SER 37 21.84 +/- 0.76 0.000% * 0.4738% (0.69 0.02 0.02) = 0.000% HD1 TRP 87 - HN SER 37 24.56 +/- 1.12 0.000% * 0.4184% (0.61 0.02 0.02) = 0.000% HN ALA 91 - HN SER 37 29.28 +/- 1.33 0.000% * 0.5271% (0.76 0.02 0.02) = 0.000% HE3 TRP 87 - HN SER 37 26.72 +/- 1.89 0.000% * 0.2589% (0.38 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 350 (7.74, 7.88, 117.58 ppm): 8 chemical-shift based assignments, quality = 0.926, support = 5.25, residual support = 27.3: HN THR 39 - HN LYS+ 38 2.88 +/- 0.33 77.777% * 83.0713% (0.95 5.44 28.77) = 94.805% kept HN GLU- 36 - HN LYS+ 38 3.66 +/- 0.18 22.163% * 15.9757% (0.57 1.75 0.63) = 5.195% kept HN LYS+ 102 - HN LYS+ 38 9.85 +/- 1.45 0.056% * 0.1212% (0.38 0.02 0.02) = 0.000% HN TRP 27 - HN LYS+ 38 15.83 +/- 0.47 0.003% * 0.2469% (0.76 0.02 0.02) = 0.000% HD1 TRP 87 - HN LYS+ 38 24.53 +/- 1.07 0.000% * 0.2982% (0.92 0.02 0.02) = 0.000% HN ALA 61 - HN LYS+ 38 21.42 +/- 0.98 0.001% * 0.1102% (0.34 0.02 0.02) = 0.000% HN ALA 91 - HN LYS+ 38 29.04 +/- 1.38 0.000% * 0.1328% (0.41 0.02 0.02) = 0.000% HE3 TRP 87 - HN LYS+ 38 26.57 +/- 1.85 0.000% * 0.0437% (0.14 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 351 (4.40, 7.76, 119.36 ppm): 11 chemical-shift based assignments, quality = 0.375, support = 4.58, residual support = 43.7: O HA ASN 35 - HN GLU- 36 3.58 +/- 0.03 86.378% * 55.1028% (0.38 4.70 46.42) = 89.737% kept HA SER 37 - HN GLU- 36 4.90 +/- 0.05 13.198% * 41.2331% (0.38 3.52 19.69) = 10.260% kept HA LEU 40 - HN GLU- 36 9.70 +/- 0.61 0.237% * 0.6245% (1.00 0.02 0.02) = 0.003% HA GLU- 15 - HN GLU- 36 14.10 +/- 1.73 0.034% * 0.5908% (0.95 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLU- 36 10.82 +/- 0.74 0.124% * 0.1557% (0.25 0.02 0.02) = 0.000% HA SER 13 - HN GLU- 36 15.69 +/- 2.36 0.021% * 0.5908% (0.95 0.02 0.02) = 0.000% HA GLN 17 - HN GLU- 36 17.78 +/- 1.09 0.006% * 0.2344% (0.38 0.02 0.02) = 0.000% HA LEU 123 - HN GLU- 36 22.23 +/- 0.91 0.002% * 0.3286% (0.53 0.02 0.02) = 0.000% HA PRO 58 - HN GLU- 36 25.89 +/- 0.84 0.001% * 0.6027% (0.97 0.02 0.02) = 0.000% HA THR 46 - HN GLU- 36 24.71 +/- 0.49 0.001% * 0.2800% (0.45 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 36 26.80 +/- 0.68 0.000% * 0.2567% (0.41 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 352 (4.08, 7.76, 119.36 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 5.57, residual support = 83.7: O HA GLU- 36 - HN GLU- 36 2.87 +/- 0.01 99.999% * 99.2475% (0.69 5.57 83.74) = 100.000% kept HA LYS+ 66 - HN GLU- 36 20.83 +/- 0.66 0.001% * 0.3562% (0.69 0.02 0.02) = 0.000% HA LYS+ 81 - HN GLU- 36 26.82 +/- 0.49 0.000% * 0.2936% (0.57 0.02 0.02) = 0.000% HA ALA 124 - HN GLU- 36 25.60 +/- 0.77 0.000% * 0.1026% (0.20 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 353 (4.42, 7.91, 112.05 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 3.84, residual support = 25.4: O HA SER 37 - HN SER 37 2.91 +/- 0.00 99.794% * 97.3392% (0.97 3.84 25.44) = 99.999% kept HA LEU 40 - HN SER 37 8.62 +/- 0.29 0.153% * 0.2761% (0.53 0.02 0.02) = 0.000% HA GLU- 15 - HN SER 37 13.06 +/- 2.03 0.025% * 0.3811% (0.73 0.02 0.02) = 0.000% HA SER 13 - HN SER 37 14.69 +/- 2.51 0.013% * 0.3811% (0.73 0.02 0.02) = 0.000% HA VAL 42 - HN SER 37 13.22 +/- 0.19 0.011% * 0.2353% (0.45 0.02 0.02) = 0.000% HA GLN 17 - HN SER 37 16.78 +/- 1.28 0.003% * 0.5065% (0.97 0.02 0.02) = 0.000% HA THR 46 - HN SER 37 24.81 +/- 0.40 0.000% * 0.5202% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN SER 37 25.01 +/- 0.78 0.000% * 0.3605% (0.69 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 354 (4.08, 7.91, 112.05 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 4.29, residual support = 19.7: O HA GLU- 36 - HN SER 37 3.43 +/- 0.06 99.996% * 98.3671% (0.34 4.29 19.69) = 100.000% kept HA LYS+ 66 - HN SER 37 19.21 +/- 0.58 0.003% * 1.2976% (0.97 0.02 0.02) = 0.000% HA LYS+ 81 - HN SER 37 27.86 +/- 0.48 0.000% * 0.3353% (0.25 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.01 A, kept. Peak 355 (4.41, 7.88, 117.58 ppm): 10 chemical-shift based assignments, quality = 0.726, support = 4.23, residual support = 8.72: O HA SER 37 - HN LYS+ 38 3.50 +/- 0.02 98.633% * 96.3507% (0.73 4.23 8.72) = 99.993% kept HA LEU 40 - HN LYS+ 38 7.31 +/- 0.19 1.201% * 0.5244% (0.84 0.02 0.02) = 0.007% HA GLU- 15 - HN LYS+ 38 13.59 +/- 2.42 0.076% * 0.6059% (0.97 0.02 0.02) = 0.000% HA SER 13 - HN LYS+ 38 15.70 +/- 2.64 0.026% * 0.6059% (0.97 0.02 0.02) = 0.000% HA VAL 42 - HN LYS+ 38 12.46 +/- 0.27 0.049% * 0.1242% (0.20 0.02 0.02) = 0.000% HA GLN 17 - HN LYS+ 38 16.90 +/- 1.62 0.010% * 0.4559% (0.73 0.02 0.02) = 0.000% HA LEU 123 - HN LYS+ 38 19.25 +/- 0.88 0.004% * 0.1398% (0.22 0.02 0.02) = 0.000% HA PRO 58 - HN LYS+ 38 24.56 +/- 1.02 0.001% * 0.5939% (0.95 0.02 0.02) = 0.000% HA THR 46 - HN LYS+ 38 24.62 +/- 0.43 0.001% * 0.5027% (0.80 0.02 0.02) = 0.000% HA ILE 56 - HN LYS+ 38 25.54 +/- 0.69 0.001% * 0.0969% (0.15 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 356 (4.09, 7.88, 117.58 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 0.632, residual support = 0.632: HA GLU- 36 - HN LYS+ 38 4.29 +/- 0.05 99.977% * 93.5619% (0.97 0.63 0.63) = 100.000% kept HA LYS+ 66 - HN LYS+ 38 18.53 +/- 0.90 0.016% * 1.0458% (0.34 0.02 0.02) = 0.000% HA ALA 124 - HN LYS+ 38 22.46 +/- 0.76 0.005% * 1.4923% (0.49 0.02 0.02) = 0.000% HA LYS+ 81 - HN LYS+ 38 28.24 +/- 0.46 0.001% * 2.7495% (0.90 0.02 0.02) = 0.000% HA ARG+ 54 - HN LYS+ 38 28.97 +/- 0.73 0.001% * 1.1506% (0.38 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.01 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 357 (4.27, 7.75, 114.55 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.92, residual support = 39.0: O HA THR 39 - HN THR 39 2.78 +/- 0.05 99.980% * 97.1810% (1.00 3.92 38.95) = 100.000% kept HA ILE 103 - HN THR 39 12.15 +/- 0.46 0.015% * 0.3599% (0.73 0.02 0.02) = 0.000% HA ASP- 44 - HN THR 39 17.06 +/- 0.79 0.002% * 0.2608% (0.53 0.02 0.02) = 0.000% HA MET 11 - HN THR 39 18.17 +/- 2.30 0.002% * 0.2413% (0.49 0.02 0.02) = 0.000% HA ALA 57 - HN THR 39 22.27 +/- 0.95 0.000% * 0.3788% (0.76 0.02 0.02) = 0.000% HA GLU- 79 - HN THR 39 25.75 +/- 1.07 0.000% * 0.4913% (0.99 0.02 0.02) = 0.000% HB THR 77 - HN THR 39 26.28 +/- 0.69 0.000% * 0.3006% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - HN THR 39 31.99 +/- 0.95 0.000% * 0.4858% (0.98 0.02 0.02) = 0.000% HA SER 85 - HN THR 39 30.50 +/- 0.80 0.000% * 0.3006% (0.61 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 358 (4.27, 8.88, 128.13 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.13, residual support = 24.9: O HA THR 39 - HN LEU 40 2.85 +/- 0.41 99.927% * 97.3206% (1.00 4.13 24.88) = 100.000% kept HA ILE 103 - HN LEU 40 10.30 +/- 0.25 0.062% * 0.3421% (0.73 0.02 0.02) = 0.000% HA ASP- 44 - HN LEU 40 14.78 +/- 0.19 0.007% * 0.2479% (0.53 0.02 0.02) = 0.000% HA MET 11 - HN LEU 40 19.71 +/- 2.09 0.002% * 0.2293% (0.49 0.02 0.02) = 0.000% HA ALA 57 - HN LEU 40 19.41 +/- 0.44 0.001% * 0.3600% (0.76 0.02 0.02) = 0.000% HA GLU- 79 - HN LEU 40 25.00 +/- 0.98 0.000% * 0.4669% (0.99 0.02 0.02) = 0.000% HB THR 77 - HN LEU 40 24.85 +/- 0.19 0.000% * 0.2857% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - HN LEU 40 29.37 +/- 0.44 0.000% * 0.4618% (0.98 0.02 0.02) = 0.000% HA SER 85 - HN LEU 40 29.89 +/- 0.52 0.000% * 0.2857% (0.61 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 2 structures by 0.15 A, kept. Peak 359 (4.40, 8.88, 128.13 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.1, residual support = 97.9: O HA LEU 40 - HN LEU 40 2.90 +/- 0.03 91.302% * 97.8432% (1.00 5.10 97.94) = 99.990% kept HA LYS+ 99 - HN LEU 40 4.51 +/- 0.30 6.916% * 0.0957% (0.25 0.02 16.08) = 0.007% HA ASN 35 - HN LEU 40 7.86 +/- 1.89 1.556% * 0.1441% (0.38 0.02 0.02) = 0.003% HA SER 37 - HN LEU 40 8.26 +/- 0.16 0.171% * 0.1441% (0.38 0.02 0.02) = 0.000% HA GLU- 15 - HN LEU 40 11.77 +/- 1.22 0.026% * 0.3632% (0.95 0.02 0.02) = 0.000% HA LEU 123 - HN LEU 40 13.02 +/- 1.16 0.013% * 0.2020% (0.53 0.02 0.02) = 0.000% HA GLN 17 - HN LEU 40 13.19 +/- 0.57 0.011% * 0.1441% (0.38 0.02 0.02) = 0.000% HA SER 13 - HN LEU 40 15.90 +/- 1.43 0.004% * 0.3632% (0.95 0.02 0.02) = 0.000% HA PRO 58 - HN LEU 40 19.26 +/- 0.38 0.001% * 0.3705% (0.97 0.02 0.02) = 0.000% HA ILE 56 - HN LEU 40 20.34 +/- 0.43 0.001% * 0.1578% (0.41 0.02 0.02) = 0.000% HA THR 46 - HN LEU 40 21.23 +/- 0.30 0.001% * 0.1721% (0.45 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 360 (4.85, 9.02, 128.16 ppm): 4 chemical-shift based assignments, quality = 0.223, support = 4.51, residual support = 71.4: O HA VAL 41 - HN VAL 41 2.94 +/- 0.00 99.991% * 97.4898% (0.22 4.51 71.36) = 100.000% kept HA PHE 45 - HN VAL 41 14.57 +/- 0.19 0.007% * 1.4827% (0.76 0.02 0.02) = 0.000% HA THR 23 - HN VAL 41 18.69 +/- 0.31 0.002% * 0.2993% (0.15 0.02 0.02) = 0.000% HA ASP- 78 - HN VAL 41 23.40 +/- 0.42 0.000% * 0.7281% (0.38 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 361 (4.40, 9.02, 128.16 ppm): 11 chemical-shift based assignments, quality = 0.992, support = 4.91, residual support = 20.2: O HA LEU 40 - HN VAL 41 2.24 +/- 0.03 92.222% * 86.9018% (1.00 4.93 20.44) = 98.935% kept HA LYS+ 99 - HN VAL 41 3.47 +/- 0.33 7.698% * 11.2067% (0.25 2.55 0.02) = 1.065% kept HA ASN 35 - HN VAL 41 7.92 +/- 0.95 0.066% * 0.1322% (0.38 0.02 0.02) = 0.000% HA SER 37 - HN VAL 41 10.98 +/- 0.46 0.007% * 0.1322% (0.38 0.02 0.02) = 0.000% HA GLU- 15 - HN VAL 41 13.58 +/- 1.18 0.002% * 0.3333% (0.95 0.02 0.02) = 0.000% HA LEU 123 - HN VAL 41 14.48 +/- 0.89 0.001% * 0.1854% (0.53 0.02 0.02) = 0.000% HA GLN 17 - HN VAL 41 13.83 +/- 0.51 0.002% * 0.1322% (0.38 0.02 0.02) = 0.000% HA PRO 58 - HN VAL 41 18.20 +/- 0.33 0.000% * 0.3400% (0.97 0.02 0.02) = 0.000% HA SER 13 - HN VAL 41 18.55 +/- 1.35 0.000% * 0.3333% (0.95 0.02 0.02) = 0.000% HA THR 46 - HN VAL 41 17.99 +/- 0.16 0.000% * 0.1580% (0.45 0.02 0.02) = 0.000% HA ILE 56 - HN VAL 41 18.09 +/- 0.39 0.000% * 0.1449% (0.41 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 362 (9.69, 9.02, 128.16 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 5.52, residual support = 19.0: T HN LEU 98 - HN VAL 41 3.16 +/- 0.19 100.000% *100.0000% (0.97 10.00 5.52 19.00) = 100.000% kept Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 363 (5.25, 8.95, 126.35 ppm): 1 chemical-shift based assignment, quality = 0.223, support = 1.27, residual support = 5.83: HA PHE 72 - HN VAL 42 2.50 +/- 0.19 100.000% *100.0000% (0.22 1.27 5.83) = 100.000% kept Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 364 (4.85, 8.95, 126.35 ppm): 4 chemical-shift based assignments, quality = 0.223, support = 5.06, residual support = 22.9: O HA VAL 41 - HN VAL 42 2.19 +/- 0.02 99.994% * 97.7524% (0.22 5.06 22.88) = 100.000% kept HA PHE 45 - HN VAL 42 11.33 +/- 0.16 0.005% * 1.3276% (0.76 0.02 0.02) = 0.000% HA THR 23 - HN VAL 42 16.12 +/- 0.38 0.001% * 0.2680% (0.15 0.02 0.02) = 0.000% HA ASP- 78 - HN VAL 42 20.20 +/- 0.28 0.000% * 0.6520% (0.38 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 365 (4.45, 8.95, 126.35 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 5.46, residual support = 87.1: O HA VAL 42 - HN VAL 42 2.93 +/- 0.01 99.919% * 98.7550% (0.87 5.46 87.14) = 100.000% kept HA GLN 17 - HN VAL 42 10.34 +/- 0.47 0.054% * 0.1286% (0.31 0.02 0.02) = 0.000% HA SER 37 - HN VAL 42 12.87 +/- 0.17 0.014% * 0.1286% (0.31 0.02 0.02) = 0.000% HA ALA 110 - HN VAL 42 15.96 +/- 0.48 0.004% * 0.2360% (0.57 0.02 0.02) = 0.000% HA THR 46 - HN VAL 42 14.55 +/- 0.28 0.007% * 0.1039% (0.25 0.02 0.02) = 0.000% HA PHE 55 - HN VAL 42 19.16 +/- 0.33 0.001% * 0.3615% (0.87 0.02 0.02) = 0.000% HA GLN 90 - HN VAL 42 21.01 +/- 0.77 0.001% * 0.2863% (0.69 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 366 (4.44, 9.16, 125.94 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 5.05, residual support = 41.6: O HA VAL 42 - HN VAL 43 2.22 +/- 0.04 99.988% * 98.8320% (1.00 5.05 41.64) = 100.000% kept HA THR 46 - HN VAL 43 11.61 +/- 0.20 0.005% * 0.2222% (0.57 0.02 0.02) = 0.000% HA GLN 17 - HN VAL 43 13.00 +/- 0.37 0.003% * 0.2539% (0.65 0.02 0.02) = 0.000% HA ALA 110 - HN VAL 43 12.73 +/- 0.52 0.003% * 0.0978% (0.25 0.02 0.02) = 0.000% HA SER 37 - HN VAL 43 16.61 +/- 0.33 0.001% * 0.2539% (0.65 0.02 0.02) = 0.000% HA PHE 55 - HN VAL 43 17.28 +/- 0.46 0.000% * 0.2065% (0.53 0.02 0.02) = 0.000% HA GLN 90 - HN VAL 43 17.48 +/- 0.84 0.000% * 0.1339% (0.34 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 368 (4.90, 8.78, 123.55 ppm): 4 chemical-shift based assignments, quality = 0.278, support = 2.76, residual support = 6.02: HA LYS+ 74 - HN ASP- 44 3.15 +/- 0.28 99.674% * 96.0243% (0.28 2.76 6.02) = 99.998% kept HA VAL 41 - HN ASP- 44 8.53 +/- 0.20 0.291% * 0.4944% (0.20 0.02 0.02) = 0.002% HA MET 92 - HN ASP- 44 12.56 +/- 0.23 0.028% * 2.1670% (0.87 0.02 0.02) = 0.001% HA HIS 122 - HN ASP- 44 15.79 +/- 0.59 0.007% * 1.3143% (0.53 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.01 A, kept. Peak 369 (4.67, 8.78, 123.55 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 3.71, residual support = 15.4: O HA VAL 43 - HN ASP- 44 2.19 +/- 0.01 99.982% * 99.0270% (0.87 3.71 15.38) = 100.000% kept HA LEU 71 - HN ASP- 44 10.13 +/- 0.21 0.010% * 0.2997% (0.49 0.02 0.02) = 0.000% HA HIS 22 - HN ASP- 44 11.03 +/- 0.47 0.007% * 0.2997% (0.49 0.02 0.02) = 0.000% HA ASN 69 - HN ASP- 44 15.81 +/- 0.27 0.001% * 0.3735% (0.61 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 370 (4.30, 8.78, 123.55 ppm): 9 chemical-shift based assignments, quality = 0.487, support = 3.77, residual support = 35.1: O HA ASP- 44 - HN ASP- 44 2.92 +/- 0.00 99.948% * 94.5214% (0.49 3.77 35.12) = 100.000% kept HB THR 77 - HN ASP- 44 11.77 +/- 0.21 0.023% * 0.4232% (0.41 0.02 0.02) = 0.000% HA ILE 103 - HN ASP- 44 12.28 +/- 0.38 0.018% * 0.3177% (0.31 0.02 0.02) = 0.000% HA LEU 104 - HN ASP- 44 15.16 +/- 0.27 0.005% * 0.7071% (0.69 0.02 0.02) = 0.000% HA ASP- 86 - HN ASP- 44 18.30 +/- 0.45 0.002% * 1.0272% (1.00 0.02 0.02) = 0.000% HA GLU- 14 - HN ASP- 44 18.37 +/- 0.89 0.002% * 1.0091% (0.98 0.02 0.02) = 0.000% HA SER 85 - HN ASP- 44 18.20 +/- 0.31 0.002% * 0.4232% (0.41 0.02 0.02) = 0.000% HA ALA 12 - HN ASP- 44 23.54 +/- 1.45 0.000% * 1.0295% (1.00 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 44 25.76 +/- 1.92 0.000% * 0.5416% (0.53 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 371 (8.02, 8.74, 125.75 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 3.3, residual support = 27.2: T HN THR 94 - HN PHE 45 3.02 +/- 0.31 99.924% * 99.8815% (0.84 10.00 3.30 27.21) = 100.000% kept HN GLU- 79 - HN PHE 45 10.59 +/- 0.54 0.076% * 0.1185% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 372 (6.84, 8.74, 125.75 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 4.94, residual support = 77.4: QD PHE 45 - HN PHE 45 1.99 +/- 0.10 99.999% * 98.3436% (0.53 4.94 77.36) = 100.000% kept HD2 HIS 122 - HN PHE 45 13.72 +/- 0.55 0.001% * 0.7302% (0.97 0.02 0.02) = 0.000% HE22 GLN 116 - HN PHE 45 18.67 +/- 0.83 0.000% * 0.7158% (0.95 0.02 0.02) = 0.000% HE22 GLN 17 - HN PHE 45 19.72 +/- 0.92 0.000% * 0.2104% (0.28 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 373 (5.96, 8.74, 125.75 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 1.89, residual support = 1.89: HA PHE 95 - HN PHE 45 3.72 +/- 0.28 100.000% *100.0000% (1.00 1.89 1.89) = 100.000% kept Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 374 (4.86, 8.74, 125.75 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 4.01, residual support = 77.4: O HA PHE 45 - HN PHE 45 2.93 +/- 0.00 99.960% * 99.5691% (0.99 4.01 77.36) = 100.000% kept HA VAL 41 - HN PHE 45 12.43 +/- 0.15 0.017% * 0.2638% (0.53 0.02 0.02) = 0.000% HA ASP- 78 - HN PHE 45 12.11 +/- 0.19 0.020% * 0.0679% (0.14 0.02 0.02) = 0.000% HA HIS 122 - HN PHE 45 17.60 +/- 0.56 0.002% * 0.0992% (0.20 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 375 (4.29, 8.74, 125.75 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.04, residual support = 13.5: O HA ASP- 44 - HN PHE 45 2.33 +/- 0.01 99.902% * 96.6739% (1.00 4.04 13.50) = 100.000% kept HB THR 77 - HN PHE 45 8.89 +/- 0.11 0.033% * 0.4740% (0.99 0.02 8.42) = 0.000% HA ALA 57 - HN PHE 45 8.48 +/- 1.10 0.054% * 0.0837% (0.18 0.02 0.02) = 0.000% HA GLU- 79 - HN PHE 45 12.80 +/- 0.76 0.004% * 0.2900% (0.61 0.02 0.02) = 0.000% HA ILE 103 - HN PHE 45 13.65 +/- 0.35 0.003% * 0.4524% (0.95 0.02 0.02) = 0.000% HA1 GLY 51 - HN PHE 45 13.64 +/- 0.60 0.003% * 0.1966% (0.41 0.02 0.02) = 0.000% HA SER 85 - HN PHE 45 16.04 +/- 0.24 0.001% * 0.4740% (0.99 0.02 0.02) = 0.000% HA ASP- 86 - HN PHE 45 16.77 +/- 0.33 0.001% * 0.2144% (0.45 0.02 0.02) = 0.000% HA THR 39 - HN PHE 45 19.25 +/- 0.20 0.000% * 0.2516% (0.53 0.02 0.02) = 0.000% HA GLU- 14 - HN PHE 45 22.39 +/- 0.86 0.000% * 0.1795% (0.38 0.02 0.02) = 0.000% HA MET 11 - HN PHE 45 30.00 +/- 1.94 0.000% * 0.4771% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HN PHE 45 27.66 +/- 1.45 0.000% * 0.2328% (0.49 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 376 (6.83, 8.46, 117.19 ppm): 6 chemical-shift based assignments, quality = 0.223, support = 4.42, residual support = 12.5: QD PHE 45 - HN THR 46 4.65 +/- 0.09 99.678% * 94.4440% (0.22 4.42 12.49) = 99.998% kept HE22 GLN 90 - HN THR 46 13.77 +/- 1.37 0.246% * 0.2962% (0.15 0.02 0.02) = 0.001% HD2 HIS 122 - HN THR 46 17.41 +/- 0.44 0.037% * 1.8158% (0.95 0.02 0.02) = 0.001% HE22 GLN 17 - HN THR 46 19.14 +/- 1.20 0.022% * 1.1642% (0.61 0.02 0.02) = 0.000% HE22 GLN 116 - HN THR 46 21.50 +/- 0.90 0.011% * 1.8524% (0.97 0.02 0.02) = 0.000% HE22 GLN 32 - HN THR 46 23.86 +/- 0.83 0.006% * 0.4273% (0.22 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.28 A, kept. Peak 377 (5.00, 8.46, 117.19 ppm): 2 chemical-shift based assignments, quality = 0.526, support = 2.74, residual support = 3.92: HA ASP- 76 - HN THR 46 2.41 +/- 0.28 100.000% * 98.8090% (0.53 2.74 3.92) = 100.000% kept HA LEU 67 - HN THR 46 19.68 +/- 0.68 0.000% * 1.1910% (0.87 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 378 (4.85, 8.46, 117.19 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 3.97, residual support = 12.5: O HA PHE 45 - HN THR 46 2.23 +/- 0.03 99.955% * 99.5063% (0.76 3.97 12.49) = 100.000% kept HA ASP- 78 - HN THR 46 8.26 +/- 0.15 0.039% * 0.2463% (0.38 0.02 0.02) = 0.000% HA THR 23 - HN THR 46 11.74 +/- 0.57 0.005% * 0.1013% (0.15 0.02 0.02) = 0.000% HA VAL 41 - HN THR 46 14.94 +/- 0.12 0.001% * 0.1461% (0.22 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 379 (4.44, 8.46, 117.19 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 3.25, residual support = 34.5: O HA THR 46 - HN THR 46 2.94 +/- 0.01 99.773% * 96.4272% (0.57 3.25 34.52) = 99.999% kept HA GLN 90 - HN THR 46 8.85 +/- 0.69 0.153% * 0.3576% (0.34 0.02 0.02) = 0.001% HA VAL 42 - HN THR 46 12.22 +/- 0.10 0.019% * 1.0460% (1.00 0.02 0.02) = 0.000% HA ALA 110 - HN THR 46 11.02 +/- 0.64 0.038% * 0.2614% (0.25 0.02 0.02) = 0.000% HA PHE 55 - HN THR 46 13.48 +/- 0.57 0.011% * 0.5515% (0.53 0.02 0.02) = 0.000% HA GLN 17 - HN THR 46 15.27 +/- 0.56 0.005% * 0.6782% (0.65 0.02 0.02) = 0.000% HA SER 37 - HN THR 46 24.80 +/- 0.37 0.000% * 0.6782% (0.65 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 381 (9.28, 8.46, 117.19 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 3.62, residual support = 12.0: HN THR 77 - HN THR 46 3.14 +/- 0.13 100.000% *100.0000% (1.00 3.62 12.01) = 100.000% kept Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 382 (4.57, 7.01, 120.97 ppm): 6 chemical-shift based assignments, quality = 0.855, support = 2.19, residual support = 10.1: O HA ALA 47 - HN ALA 47 2.94 +/- 0.01 63.272% * 62.6198% (0.90 2.36 9.98) = 75.229% kept HA CYS 50 - HN ALA 47 3.64 +/- 1.10 36.245% * 35.9889% (0.73 1.68 10.35) = 24.768% kept HA TRP 49 - HN ALA 47 6.72 +/- 0.21 0.427% * 0.3108% (0.53 0.02 15.39) = 0.003% HA VAL 108 - HN ALA 47 11.04 +/- 0.59 0.026% * 0.4731% (0.80 0.02 0.02) = 0.000% HA1 GLY 109 - HN ALA 47 11.21 +/- 0.84 0.026% * 0.4058% (0.69 0.02 0.02) = 0.000% HA CYS 21 - HN ALA 47 14.66 +/- 0.41 0.004% * 0.2015% (0.34 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 384 (4.44, 7.01, 120.97 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 3.07, residual support = 12.6: O HA THR 46 - HN ALA 47 2.36 +/- 0.03 99.878% * 96.2231% (0.57 3.07 12.64) = 100.000% kept HA GLN 90 - HN ALA 47 7.74 +/- 0.60 0.091% * 0.3780% (0.34 0.02 0.02) = 0.000% HA PHE 55 - HN ALA 47 11.10 +/- 0.65 0.010% * 0.5830% (0.53 0.02 0.02) = 0.000% HA ALA 110 - HN ALA 47 9.96 +/- 0.65 0.019% * 0.2763% (0.25 0.02 0.02) = 0.000% HA VAL 42 - HN ALA 47 15.75 +/- 0.09 0.001% * 1.1057% (1.00 0.02 0.02) = 0.000% HA GLN 17 - HN ALA 47 17.60 +/- 0.75 0.001% * 0.7169% (0.65 0.02 0.02) = 0.000% HA SER 37 - HN ALA 47 28.90 +/- 0.40 0.000% * 0.7169% (0.65 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 386 (6.62, 9.44, 119.76 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 4.43, residual support = 14.4: T HN TRP 49 - HN SER 48 2.58 +/- 0.12 90.007% * 99.8547% (0.84 10.00 4.43 14.45) = 99.992% kept HN CYS 50 - HN SER 48 3.80 +/- 0.23 9.983% * 0.0725% (0.61 1.00 0.02 0.02) = 0.008% HN VAL 83 - HN SER 48 12.17 +/- 0.53 0.009% * 0.0237% (0.20 1.00 0.02 0.02) = 0.000% HE22 GLN 30 - HN SER 48 18.27 +/- 1.08 0.001% * 0.0491% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 387 (4.57, 9.44, 119.76 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 2.07, residual support = 6.12: O HA ALA 47 - HN SER 48 2.41 +/- 0.04 98.341% * 96.7907% (0.90 2.07 6.13) = 99.989% kept HA TRP 49 - HN SER 48 5.17 +/- 0.10 1.013% * 0.5480% (0.53 0.02 14.45) = 0.006% HA CYS 50 - HN SER 48 5.74 +/- 0.52 0.641% * 0.7564% (0.73 0.02 0.02) = 0.005% HA1 GLY 109 - HN SER 48 14.38 +/- 0.57 0.002% * 0.7155% (0.69 0.02 0.02) = 0.000% HA VAL 108 - HN SER 48 14.69 +/- 0.37 0.002% * 0.8341% (0.80 0.02 0.02) = 0.000% HA CYS 21 - HN SER 48 15.26 +/- 0.77 0.002% * 0.3553% (0.34 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 388 (7.35, 6.63, 116.57 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 4.54, residual support = 76.7: HD1 TRP 49 - HN TRP 49 2.85 +/- 0.49 99.917% * 98.1569% (0.92 4.54 76.75) = 100.000% kept QE PHE 95 - HN TRP 49 11.98 +/- 0.69 0.034% * 0.3028% (0.65 0.02 0.02) = 0.000% QD PHE 55 - HN TRP 49 12.71 +/- 0.95 0.035% * 0.1167% (0.25 0.02 0.02) = 0.000% HD2 HIS 22 - HN TRP 49 15.79 +/- 1.40 0.007% * 0.3748% (0.80 0.02 0.02) = 0.000% HN THR 23 - HN TRP 49 17.12 +/- 0.69 0.004% * 0.3216% (0.69 0.02 0.02) = 0.000% HE3 TRP 27 - HN TRP 49 17.13 +/- 0.86 0.003% * 0.0926% (0.20 0.02 0.02) = 0.000% HN LEU 67 - HN TRP 49 24.67 +/- 0.56 0.000% * 0.4589% (0.98 0.02 0.02) = 0.000% HD21 ASN 35 - HN TRP 49 29.57 +/- 1.07 0.000% * 0.1757% (0.38 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 1 structures by 0.04 A, kept. Peak 389 (9.45, 6.63, 116.57 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 4.43, residual support = 14.4: T HN SER 48 - HN TRP 49 2.58 +/- 0.12 100.000% *100.0000% (0.84 10.00 4.43 14.45) = 100.000% kept Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 390 (4.58, 6.60, 121.96 ppm): 7 chemical-shift based assignments, quality = 0.937, support = 1.89, residual support = 5.27: O HA CYS 50 - HN CYS 50 2.57 +/- 0.31 72.921% * 36.7876% (0.98 1.60 6.69) = 67.723% kept O HA TRP 49 - HN CYS 50 3.22 +/- 0.18 23.940% * 52.1033% (0.87 2.56 2.34) = 31.490% kept HA ALA 47 - HN CYS 50 4.31 +/- 0.35 3.128% * 9.9634% (0.57 0.75 10.35) = 0.787% HA1 GLY 109 - HN CYS 50 12.90 +/- 0.79 0.006% * 0.4529% (0.97 0.02 0.02) = 0.000% HA VAL 108 - HN CYS 50 13.73 +/- 0.41 0.003% * 0.2104% (0.45 0.02 0.02) = 0.000% HA CYS 21 - HN CYS 50 17.17 +/- 0.56 0.001% * 0.3224% (0.69 0.02 0.02) = 0.000% HA LYS+ 102 - HN CYS 50 28.05 +/- 0.45 0.000% * 0.1601% (0.34 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 391 (4.58, 6.63, 116.57 ppm): 7 chemical-shift based assignments, quality = 0.861, support = 4.42, residual support = 70.1: O HA TRP 49 - HN TRP 49 2.93 +/- 0.01 81.187% * 50.4974% (0.87 4.63 76.75) = 90.341% kept HA CYS 50 - HN TRP 49 4.34 +/- 0.16 7.856% * 31.3129% (0.98 2.54 2.34) = 5.421% kept HA ALA 47 - HN TRP 49 4.11 +/- 0.17 10.943% * 17.5752% (0.57 2.47 15.39) = 4.238% kept HA1 GLY 109 - HN TRP 49 14.01 +/- 0.67 0.007% * 0.2429% (0.97 0.02 0.02) = 0.000% HA VAL 108 - HN TRP 49 14.96 +/- 0.39 0.005% * 0.1128% (0.45 0.02 0.02) = 0.000% HA CYS 21 - HN TRP 49 17.44 +/- 0.66 0.002% * 0.1729% (0.69 0.02 0.02) = 0.000% HA LYS+ 102 - HN TRP 49 28.96 +/- 0.37 0.000% * 0.0859% (0.34 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 392 (7.36, 11.10, 134.86 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 1.91, residual support = 76.7: O HD1 TRP 49 - HE1 TRP 49 2.64 +/- 0.00 99.991% * 96.8156% (0.92 1.91 76.75) = 100.000% kept HD2 HIS 22 - HE1 TRP 49 17.46 +/- 2.00 0.002% * 1.0865% (0.99 0.02 0.02) = 0.000% QE PHE 95 - HE1 TRP 49 13.88 +/- 1.21 0.006% * 0.2441% (0.22 0.02 0.02) = 0.000% HN THR 23 - HE1 TRP 49 17.92 +/- 1.49 0.001% * 0.2733% (0.25 0.02 0.02) = 0.000% HN LEU 67 - HE1 TRP 49 27.30 +/- 1.08 0.000% * 0.6649% (0.61 0.02 0.02) = 0.000% HD21 ASN 35 - HE1 TRP 49 30.13 +/- 1.64 0.000% * 0.9156% (0.84 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 393 (4.58, 9.57, 121.38 ppm): 7 chemical-shift based assignments, quality = 0.977, support = 1.37, residual support = 1.31: O HA CYS 50 - HN GLY 51 2.71 +/- 0.44 92.491% * 69.0968% (0.98 1.39 1.35) = 97.122% kept HA TRP 49 - HN GLY 51 4.65 +/- 0.50 6.785% * 27.8497% (0.87 0.63 0.02) = 2.872% kept HA ALA 47 - HN GLY 51 7.17 +/- 1.04 0.687% * 0.5748% (0.57 0.02 0.02) = 0.006% HA1 GLY 109 - HN GLY 51 11.54 +/- 0.90 0.026% * 0.9798% (0.97 0.02 0.02) = 0.000% HA VAL 108 - HN GLY 51 13.30 +/- 0.55 0.010% * 0.4552% (0.45 0.02 0.02) = 0.000% HA CYS 21 - HN GLY 51 20.11 +/- 0.93 0.001% * 0.6974% (0.69 0.02 0.02) = 0.000% HA LYS+ 102 - HN GLY 51 28.93 +/- 0.60 0.000% * 0.3463% (0.34 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 394 (4.26, 9.57, 121.38 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 3.18, residual support = 9.55: O HA1 GLY 51 - HN GLY 51 2.33 +/- 0.21 99.957% * 97.1812% (0.92 3.18 9.55) = 100.000% kept HA ALA 57 - HN GLY 51 10.41 +/- 0.87 0.021% * 0.6572% (0.99 0.02 0.02) = 0.000% HB THR 77 - HN GLY 51 10.40 +/- 0.92 0.015% * 0.1844% (0.28 0.02 0.02) = 0.000% HA GLU- 79 - HN GLY 51 14.49 +/- 0.70 0.002% * 0.5067% (0.76 0.02 0.02) = 0.000% HA ASP- 44 - HN GLY 51 14.02 +/- 0.66 0.003% * 0.1476% (0.22 0.02 0.02) = 0.000% HA SER 85 - HN GLY 51 17.71 +/- 0.99 0.001% * 0.1844% (0.28 0.02 0.02) = 0.000% HA SER 117 - HN GLY 51 22.29 +/- 0.64 0.000% * 0.2046% (0.31 0.02 0.02) = 0.000% HA ILE 103 - HN GLY 51 25.04 +/- 0.59 0.000% * 0.2489% (0.38 0.02 0.02) = 0.000% HA THR 39 - HN GLY 51 30.58 +/- 0.71 0.000% * 0.5538% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN GLY 51 38.09 +/- 2.30 0.000% * 0.1312% (0.20 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 395 (7.87, 8.09, 110.83 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 5.22, residual support = 29.2: T HN ARG+ 54 - HN CYS 53 2.61 +/- 0.14 99.994% * 99.1159% (0.98 10.00 5.22 29.17) = 100.000% kept T HN ASP- 62 - HN CYS 53 13.56 +/- 0.51 0.005% * 0.7343% (0.73 10.00 0.02 0.02) = 0.000% HN LEU 31 - HN CYS 53 23.71 +/- 0.62 0.000% * 0.0654% (0.65 1.00 0.02 0.02) = 0.000% HN LYS+ 38 - HN CYS 53 29.15 +/- 0.70 0.000% * 0.0845% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 396 (8.10, 7.87, 121.30 ppm): 8 chemical-shift based assignments, quality = 0.848, support = 5.22, residual support = 29.2: T HN CYS 53 - HN ARG+ 54 2.61 +/- 0.14 99.991% * 99.6035% (0.85 10.00 5.22 29.17) = 100.000% kept T HN CYS 53 - HN ASP- 62 13.56 +/- 0.51 0.005% * 0.1864% (0.16 10.00 0.02 0.02) = 0.000% HN LEU 80 - HN ARG+ 54 15.88 +/- 0.74 0.002% * 0.0763% (0.65 1.00 0.02 0.02) = 0.000% HN LEU 80 - HN ASP- 62 20.18 +/- 0.72 0.001% * 0.0143% (0.12 1.00 0.02 0.02) = 0.000% HN ALA 34 - HN ASP- 62 19.59 +/- 0.59 0.001% * 0.0118% (0.10 1.00 0.02 0.02) = 0.000% HN THR 26 - HN ARG+ 54 24.20 +/- 0.67 0.000% * 0.0379% (0.32 1.00 0.02 0.02) = 0.000% HN ALA 34 - HN ARG+ 54 26.57 +/- 0.36 0.000% * 0.0629% (0.54 1.00 0.02 0.02) = 0.000% HN THR 26 - HN ASP- 62 23.04 +/- 0.74 0.000% * 0.0071% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 397 (7.67, 7.87, 121.30 ppm): 6 chemical-shift based assignments, quality = 0.245, support = 0.0199, residual support = 0.0199: HN GLN 17 - HN ASP- 62 11.34 +/- 0.68 75.860% * 4.3392% (0.10 0.02 0.02) = 55.826% kept HD21 ASN 69 - HN ASP- 62 14.72 +/- 1.37 17.975% * 5.8573% (0.14 0.02 0.02) = 17.856% kept HN TRP 87 - HN ARG+ 54 19.99 +/- 1.08 2.869% * 29.7440% (0.69 0.02 0.02) = 14.472% kept HN GLN 17 - HN ARG+ 54 20.61 +/- 0.59 2.131% * 23.1904% (0.54 0.02 0.02) = 8.381% kept HD21 ASN 69 - HN ARG+ 54 26.00 +/- 1.13 0.542% * 31.3037% (0.72 0.02 0.02) = 2.876% kept HN TRP 87 - HN ASP- 62 25.45 +/- 0.53 0.624% * 5.5654% (0.13 0.02 0.02) = 0.589% Distance limit 3.75 A violated in 20 structures by 7.08 A, eliminated. Peak unassigned. Peak 400 (7.83, 7.59, 115.08 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 3.94, residual support = 15.5: HN PHE 55 - HN ILE 56 2.32 +/- 0.10 99.937% * 99.1179% (0.95 3.94 15.51) = 100.000% kept HN ASP- 62 - HN ILE 56 9.60 +/- 0.23 0.021% * 0.1640% (0.31 0.02 0.02) = 0.000% HN ALA 88 - HZ2 TRP 87 8.58 +/- 0.03 0.040% * 0.0200% (0.04 0.02 5.21) = 0.000% HN ALA 88 - HN ILE 56 21.44 +/- 1.00 0.000% * 0.4610% (0.87 0.02 0.02) = 0.000% HN LEU 31 - HN ILE 56 23.33 +/- 0.63 0.000% * 0.1995% (0.38 0.02 0.02) = 0.000% HN LEU 31 - HZ2 TRP 87 14.92 +/- 1.76 0.002% * 0.0087% (0.02 0.02 0.02) = 0.000% HN PHE 55 - HZ2 TRP 87 24.10 +/- 1.10 0.000% * 0.0218% (0.04 0.02 0.02) = 0.000% HN ASP- 62 - HZ2 TRP 87 25.30 +/- 0.60 0.000% * 0.0071% (0.01 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 401 (7.40, 7.59, 115.08 ppm): 8 chemical-shift based assignments, quality = 0.867, support = 4.52, residual support = 25.2: HN ALA 57 - HN ILE 56 2.49 +/- 0.15 99.987% * 98.8725% (0.87 4.52 25.25) = 100.000% kept HE21 GLN 116 - HN ILE 56 12.72 +/- 0.94 0.007% * 0.4034% (0.80 0.02 0.02) = 0.000% HN ALA 120 - HN ILE 56 14.72 +/- 0.17 0.002% * 0.2071% (0.41 0.02 0.02) = 0.000% HE21 GLN 90 - HN ILE 56 17.74 +/- 1.41 0.001% * 0.4519% (0.90 0.02 0.02) = 0.000% HE21 GLN 90 - HZ2 TRP 87 15.05 +/- 1.66 0.003% * 0.0196% (0.04 0.02 0.02) = 0.000% HN ALA 57 - HZ2 TRP 87 23.53 +/- 0.87 0.000% * 0.0190% (0.04 0.02 0.02) = 0.000% HE21 GLN 116 - HZ2 TRP 87 30.06 +/- 1.44 0.000% * 0.0175% (0.03 0.02 0.02) = 0.000% HN ALA 120 - HZ2 TRP 87 28.41 +/- 1.03 0.000% * 0.0090% (0.02 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 402 (4.41, 7.59, 115.08 ppm): 20 chemical-shift based assignments, quality = 0.154, support = 5.05, residual support = 117.1: O HA ILE 56 - HN ILE 56 2.92 +/- 0.01 99.256% * 85.3839% (0.15 5.05 117.09) = 99.983% kept HA PRO 58 - HN ILE 56 7.22 +/- 0.15 0.439% * 2.0733% (0.95 0.02 0.02) = 0.011% HA THR 46 - HN ILE 56 7.85 +/- 0.50 0.286% * 1.7550% (0.80 0.02 0.02) = 0.006% HA GLN 17 - HN ILE 56 16.45 +/- 0.88 0.003% * 1.5915% (0.73 0.02 0.02) = 0.000% HA VAL 42 - HN ILE 56 15.50 +/- 0.39 0.005% * 0.4337% (0.20 0.02 0.02) = 0.000% HA GLU- 15 - HN ILE 56 21.86 +/- 0.82 0.001% * 2.1152% (0.97 0.02 0.02) = 0.000% HA LEU 40 - HN ILE 56 21.57 +/- 0.38 0.001% * 1.8307% (0.84 0.02 0.02) = 0.000% HA LEU 123 - HN ILE 56 20.06 +/- 0.38 0.001% * 0.4880% (0.22 0.02 0.02) = 0.000% HA THR 46 - HZ2 TRP 87 16.10 +/- 0.43 0.004% * 0.0762% (0.03 0.02 0.02) = 0.000% HA SER 13 - HN ILE 56 28.35 +/- 1.22 0.000% * 2.1152% (0.97 0.02 0.02) = 0.000% HA SER 37 - HN ILE 56 29.33 +/- 0.40 0.000% * 1.5915% (0.73 0.02 0.02) = 0.000% HA LEU 40 - HZ2 TRP 87 20.90 +/- 0.82 0.001% * 0.0794% (0.04 0.02 0.02) = 0.000% HA VAL 42 - HZ2 TRP 87 16.87 +/- 0.57 0.003% * 0.0188% (0.01 0.02 0.02) = 0.000% HA GLU- 15 - HZ2 TRP 87 25.85 +/- 1.83 0.000% * 0.0918% (0.04 0.02 0.02) = 0.000% HA PRO 58 - HZ2 TRP 87 25.94 +/- 0.71 0.000% * 0.0900% (0.04 0.02 0.02) = 0.000% HA GLN 17 - HZ2 TRP 87 24.98 +/- 1.02 0.000% * 0.0691% (0.03 0.02 0.02) = 0.000% HA SER 37 - HZ2 TRP 87 25.41 +/- 1.48 0.000% * 0.0691% (0.03 0.02 0.02) = 0.000% HA SER 13 - HZ2 TRP 87 30.43 +/- 3.15 0.000% * 0.0918% (0.04 0.02 0.02) = 0.000% HA ILE 56 - HZ2 TRP 87 23.00 +/- 0.92 0.000% * 0.0147% (0.01 0.02 0.02) = 0.000% HA LEU 123 - HZ2 TRP 87 31.07 +/- 0.98 0.000% * 0.0212% (0.01 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 403 (7.59, 7.41, 127.14 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 4.52, residual support = 25.2: HN ILE 56 - HN ALA 57 2.49 +/- 0.15 99.920% * 98.3644% (0.98 4.52 25.25) = 100.000% kept HN LEU 63 - HN ALA 57 9.18 +/- 0.24 0.044% * 0.4095% (0.92 0.02 0.02) = 0.000% HN LYS+ 111 - HN ALA 57 9.62 +/- 0.49 0.035% * 0.3978% (0.90 0.02 0.02) = 0.000% HN ALA 84 - HN ALA 57 20.32 +/- 0.62 0.000% * 0.3978% (0.90 0.02 0.02) = 0.000% HD21 ASN 28 - HN ALA 57 23.55 +/- 0.75 0.000% * 0.1369% (0.31 0.02 0.02) = 0.000% HZ2 TRP 87 - HN ALA 57 23.53 +/- 0.87 0.000% * 0.0777% (0.18 0.02 0.02) = 0.000% HE21 GLN 32 - HN ALA 57 29.68 +/- 0.86 0.000% * 0.2159% (0.49 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 404 (8.20, 7.25, 119.50 ppm): 4 chemical-shift based assignments, quality = 0.468, support = 4.4, residual support = 20.3: T HN PHE 60 - HN PHE 59 3.03 +/- 0.09 99.334% * 97.7864% (0.47 10.00 4.40 20.30) = 99.999% kept T HN THR 118 - HN PHE 59 9.68 +/- 0.30 0.096% * 0.6051% (0.29 10.00 0.02 5.68) = 0.001% HN GLN 116 - HN PHE 59 7.24 +/- 0.36 0.568% * 0.0282% (0.14 1.00 0.02 0.02) = 0.000% T HN GLU- 15 - HN PHE 59 19.74 +/- 0.81 0.001% * 1.5803% (0.76 10.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 405 (4.37, 7.25, 119.50 ppm): 7 chemical-shift based assignments, quality = 0.326, support = 4.2, residual support = 49.6: O HA PHE 59 - HN PHE 59 2.71 +/- 0.02 70.557% * 61.4729% (0.24 4.97 56.38) = 80.607% kept HA ILE 56 - HN PHE 59 3.14 +/- 0.07 29.415% * 35.4740% (0.69 0.99 21.21) = 19.392% kept HA ASP- 113 - HN PHE 59 10.31 +/- 0.31 0.024% * 0.7187% (0.69 0.02 0.02) = 0.000% HA LEU 123 - HN PHE 59 14.93 +/- 0.39 0.003% * 0.6417% (0.62 0.02 0.02) = 0.000% HA LYS+ 99 - HN PHE 59 18.88 +/- 0.51 0.001% * 0.7943% (0.76 0.02 0.02) = 0.000% HA LEU 40 - HN PHE 59 18.18 +/- 0.27 0.001% * 0.1586% (0.15 0.02 0.02) = 0.000% HA ASN 35 - HN PHE 59 24.44 +/- 1.09 0.000% * 0.7398% (0.71 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 406 (4.27, 7.41, 127.14 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 4.21, residual support = 23.2: O HA ALA 57 - HN ALA 57 2.88 +/- 0.02 99.877% * 96.4522% (0.76 4.21 23.21) = 99.999% kept HA1 GLY 51 - HN ALA 57 9.69 +/- 0.27 0.070% * 0.5871% (0.98 0.02 0.02) = 0.000% HA ASP- 44 - HN ALA 57 10.59 +/- 0.79 0.044% * 0.3151% (0.53 0.02 0.02) = 0.000% HB THR 77 - HN ALA 57 15.01 +/- 0.77 0.005% * 0.3633% (0.61 0.02 0.02) = 0.000% HA GLU- 79 - HN ALA 57 17.44 +/- 0.74 0.002% * 0.5937% (0.99 0.02 0.02) = 0.000% HA ILE 103 - HN ALA 57 20.39 +/- 0.40 0.001% * 0.4349% (0.73 0.02 0.02) = 0.000% HA THR 39 - HN ALA 57 24.18 +/- 0.48 0.000% * 0.5990% (1.00 0.02 0.02) = 0.000% HA SER 85 - HN ALA 57 23.28 +/- 0.63 0.000% * 0.3633% (0.61 0.02 0.02) = 0.000% HA MET 11 - HN ALA 57 32.23 +/- 1.54 0.000% * 0.2915% (0.49 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 407 (4.38, 7.41, 127.14 ppm): 9 chemical-shift based assignments, quality = 0.971, support = 4.38, residual support = 25.3: O HA ILE 56 - HN ALA 57 3.16 +/- 0.09 93.315% * 68.0560% (0.99 4.34 25.25) = 96.903% kept HA PRO 58 - HN ALA 57 4.91 +/- 0.06 6.653% * 30.5045% (0.34 5.65 25.30) = 3.097% kept HA ASP- 113 - HN ALA 57 12.40 +/- 0.30 0.026% * 0.1793% (0.57 0.02 0.02) = 0.000% HA LEU 123 - HN ALA 57 18.94 +/- 0.40 0.002% * 0.3160% (1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HN ALA 57 21.66 +/- 0.45 0.001% * 0.2841% (0.90 0.02 0.02) = 0.000% HA LEU 40 - HN ALA 57 20.85 +/- 0.30 0.001% * 0.1542% (0.49 0.02 0.02) = 0.000% HA GLU- 15 - HN ALA 57 19.97 +/- 0.80 0.002% * 0.0978% (0.31 0.02 0.02) = 0.000% HA ASN 35 - HN ALA 57 26.48 +/- 0.95 0.000% * 0.3105% (0.98 0.02 0.02) = 0.000% HA SER 13 - HN ALA 57 26.40 +/- 1.25 0.000% * 0.0978% (0.31 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 408 (8.20, 7.72, 117.18 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 5.37, residual support = 41.6: T HN PHE 60 - HN ALA 61 2.74 +/- 0.14 99.955% * 97.7864% (0.61 10.00 5.37 41.64) = 100.000% kept T HN THR 118 - HN ALA 61 12.05 +/- 0.38 0.014% * 0.6051% (0.38 10.00 0.02 0.02) = 0.000% T HN GLU- 15 - HN ALA 61 15.68 +/- 0.86 0.003% * 1.5803% (0.98 10.00 0.02 0.02) = 0.000% HN GLN 116 - HN ALA 61 10.76 +/- 0.39 0.028% * 0.0282% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 409 (7.27, 7.72, 117.18 ppm): 5 chemical-shift based assignments, quality = 0.531, support = 4.3, residual support = 30.2: QD PHE 60 - HN ALA 61 3.91 +/- 0.91 55.205% * 49.1516% (0.57 4.77 41.64) = 71.991% kept HN PHE 59 - HN ALA 61 4.25 +/- 0.19 40.615% * 24.1082% (0.41 3.22 0.83) = 25.979% kept QE PHE 59 - HN ALA 61 6.65 +/- 0.41 2.893% * 26.2921% (0.80 1.80 0.83) = 2.018% kept HN LYS+ 66 - HN ALA 61 7.46 +/- 0.18 1.284% * 0.3571% (0.98 0.02 0.02) = 0.012% HN LYS+ 81 - HN ALA 61 21.42 +/- 0.69 0.002% * 0.0909% (0.25 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 410 (4.40, 7.72, 117.18 ppm): 11 chemical-shift based assignments, quality = 0.965, support = 1.13, residual support = 1.13: HA PRO 58 - HN ALA 61 3.36 +/- 0.14 97.614% * 90.6006% (0.97 1.13 1.13) = 99.981% kept HA ILE 56 - HN ALA 61 6.58 +/- 0.14 1.766% * 0.6836% (0.41 0.02 0.02) = 0.014% HA GLN 17 - HN ALA 61 8.79 +/- 0.83 0.457% * 0.6241% (0.38 0.02 0.02) = 0.003% HA THR 46 - HN ALA 61 10.66 +/- 0.85 0.113% * 0.7455% (0.45 0.02 0.02) = 0.001% HA GLU- 15 - HN ALA 61 14.33 +/- 0.79 0.018% * 1.5729% (0.95 0.02 0.02) = 0.000% HA LEU 40 - HN ALA 61 16.25 +/- 0.30 0.008% * 1.6628% (1.00 0.02 0.02) = 0.000% HA LEU 123 - HN ALA 61 14.72 +/- 0.57 0.014% * 0.8748% (0.53 0.02 0.02) = 0.000% HA SER 13 - HN ALA 61 20.82 +/- 1.18 0.002% * 1.5729% (0.95 0.02 0.02) = 0.000% HA LYS+ 99 - HN ALA 61 17.36 +/- 0.53 0.005% * 0.4146% (0.25 0.02 0.02) = 0.000% HA ASN 35 - HN ALA 61 21.96 +/- 1.19 0.001% * 0.6241% (0.38 0.02 0.02) = 0.000% HA SER 37 - HN ALA 61 22.83 +/- 0.65 0.001% * 0.6241% (0.38 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 411 (4.28, 7.72, 117.18 ppm): 12 chemical-shift based assignments, quality = 0.411, support = 2.0, residual support = 1.99: HA ALA 57 - HN ALA 61 4.33 +/- 0.20 98.748% * 84.4582% (0.41 2.00 1.99) = 99.974% kept HA ASP- 44 - HN ALA 61 9.41 +/- 0.82 1.082% * 1.7827% (0.87 0.02 0.02) = 0.023% HA1 GLY 51 - HN ALA 61 15.26 +/- 0.43 0.053% * 1.4924% (0.73 0.02 0.02) = 0.001% HB THR 77 - HN ALA 61 17.17 +/- 0.64 0.026% * 1.8972% (0.92 0.02 0.02) = 0.001% HA ILE 103 - HN ALA 61 17.64 +/- 0.40 0.023% * 2.0145% (0.98 0.02 0.02) = 0.001% HA GLU- 79 - HN ALA 61 17.96 +/- 0.63 0.020% * 1.8432% (0.90 0.02 0.02) = 0.000% HA THR 39 - HN ALA 61 19.06 +/- 0.56 0.014% * 1.7166% (0.84 0.02 0.02) = 0.000% HA GLU- 14 - HN ALA 61 17.70 +/- 0.93 0.023% * 0.3171% (0.15 0.02 0.02) = 0.000% HA SER 85 - HN ALA 61 25.12 +/- 0.48 0.003% * 1.8972% (0.92 0.02 0.02) = 0.000% HA MET 11 - HN ALA 61 26.68 +/- 1.47 0.002% * 1.7166% (0.84 0.02 0.02) = 0.000% HA ALA 12 - HN ALA 61 23.64 +/- 0.95 0.004% * 0.4576% (0.22 0.02 0.02) = 0.000% HA ASP- 86 - HN ALA 61 26.33 +/- 0.54 0.002% * 0.4067% (0.20 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.06 A, kept. Peak 412 (7.86, 7.59, 120.97 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 5.87, residual support = 42.6: T HN ASP- 62 - HN LEU 63 2.44 +/- 0.09 99.991% * 99.7221% (0.98 10.00 5.87 42.60) = 100.000% kept HN ARG+ 54 - HN LEU 63 13.93 +/- 0.32 0.003% * 0.0939% (0.92 1.00 0.02 0.02) = 0.000% HN PHE 55 - HN LEU 63 12.75 +/- 0.24 0.005% * 0.0382% (0.38 1.00 0.02 0.02) = 0.000% HN LEU 31 - HN LEU 63 18.37 +/- 0.71 0.001% * 0.0962% (0.95 1.00 0.02 0.02) = 0.000% HN LYS+ 38 - HN LEU 63 19.18 +/- 0.80 0.000% * 0.0495% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 413 (6.47, 7.59, 120.97 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 6.93, residual support = 54.9: T HN ALA 64 - HN LEU 63 2.77 +/- 0.07 100.000% *100.0000% (0.97 10.00 6.93 54.93) = 100.000% kept Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 414 (6.91, 6.46, 118.53 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.58, residual support = 27.7: T HN LYS+ 65 - HN ALA 64 2.54 +/- 0.10 100.000% *100.0000% (0.97 10.00 4.58 27.74) = 100.000% kept Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 415 (7.59, 6.46, 118.53 ppm): 7 chemical-shift based assignments, quality = 0.991, support = 6.93, residual support = 54.9: HN LEU 63 - HN ALA 64 2.77 +/- 0.07 99.982% * 99.0202% (0.99 6.93 54.93) = 100.000% kept HN ILE 56 - HN ALA 64 12.43 +/- 0.28 0.012% * 0.2727% (0.95 0.02 0.02) = 0.000% HN LYS+ 111 - HN ALA 64 14.86 +/- 0.43 0.004% * 0.1748% (0.61 0.02 0.02) = 0.000% HD21 ASN 28 - HN ALA 64 19.92 +/- 0.54 0.001% * 0.1748% (0.61 0.02 0.02) = 0.000% HN ALA 84 - HN ALA 64 22.70 +/- 0.33 0.000% * 0.1748% (0.61 0.02 0.02) = 0.000% HZ2 TRP 87 - HN ALA 64 23.62 +/- 0.57 0.000% * 0.1185% (0.41 0.02 0.02) = 0.000% HE21 GLN 32 - HN ALA 64 22.56 +/- 0.80 0.000% * 0.0642% (0.22 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 416 (6.47, 6.90, 114.80 ppm): 1 chemical-shift based assignment, quality = 0.667, support = 4.58, residual support = 27.7: T HN ALA 64 - HN LYS+ 65 2.54 +/- 0.10 100.000% *100.0000% (0.67 10.00 4.58 27.74) = 100.000% kept Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 417 (7.27, 6.90, 114.80 ppm): 5 chemical-shift based assignments, quality = 0.677, support = 6.22, residual support = 27.8: HN LYS+ 66 - HN LYS+ 65 2.62 +/- 0.13 99.423% * 99.3396% (0.68 6.22 27.75) = 99.999% kept QD PHE 60 - HN LYS+ 65 6.59 +/- 0.30 0.434% * 0.1844% (0.39 0.02 0.02) = 0.001% QE PHE 59 - HN LYS+ 65 8.66 +/- 0.34 0.079% * 0.2608% (0.55 0.02 0.02) = 0.000% HN PHE 59 - HN LYS+ 65 8.96 +/- 0.24 0.064% * 0.1339% (0.28 0.02 0.02) = 0.000% HN LYS+ 81 - HN LYS+ 65 24.66 +/- 0.54 0.000% * 0.0812% (0.17 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 418 (4.22, 6.90, 114.80 ppm): 4 chemical-shift based assignments, quality = 0.667, support = 0.989, residual support = 3.74: HA ASP- 62 - HN LYS+ 65 3.30 +/- 0.12 99.985% * 96.1873% (0.67 0.99 3.74) = 100.000% kept HA SER 117 - HN LYS+ 65 14.76 +/- 0.46 0.013% * 1.4630% (0.50 0.02 0.02) = 0.000% HB THR 26 - HN LYS+ 65 20.66 +/- 0.75 0.002% * 1.9969% (0.68 0.02 0.02) = 0.000% HA SER 82 - HN LYS+ 65 28.04 +/- 0.48 0.000% * 0.3528% (0.12 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 419 (6.91, 7.27, 117.25 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 6.22, residual support = 27.8: T HN LYS+ 65 - HN LYS+ 66 2.62 +/- 0.13 100.000% *100.0000% (0.97 10.00 6.22 27.75) = 100.000% kept Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 420 (4.08, 7.27, 117.25 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 5.0, residual support = 112.8: O HA LYS+ 66 - HN LYS+ 66 2.89 +/- 0.05 99.999% * 99.7558% (0.97 5.00 112.78) = 100.000% kept HA GLU- 36 - HN LYS+ 66 21.83 +/- 0.84 0.001% * 0.1411% (0.34 0.02 0.02) = 0.000% HA LYS+ 81 - HN LYS+ 66 27.47 +/- 0.44 0.000% * 0.1031% (0.25 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 421 (6.95, 7.34, 119.88 ppm): 2 chemical-shift based assignments, quality = 0.076, support = 0.0199, residual support = 46.7: HD22 ASN 28 - HE3 TRP 27 5.78 +/- 0.29 99.958% * 11.1670% (0.08 0.02 46.83) = 99.669% kept HD22 ASN 28 - HN LEU 67 21.25 +/- 0.54 0.042% * 88.8330% (0.61 0.02 0.02) = 0.331% Distance limit 4.32 A violated in 19 structures by 1.46 A, eliminated. Peak unassigned. Peak 422 (4.99, 7.34, 119.88 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 6.06, residual support = 60.2: O HA LEU 67 - HN LEU 67 2.94 +/- 0.00 99.879% * 99.8757% (1.00 6.06 60.17) = 100.000% kept HA ASP- 76 - HE3 TRP 27 9.18 +/- 0.77 0.117% * 0.0092% (0.03 0.02 0.02) = 0.000% HA ASP- 76 - HN LEU 67 19.33 +/- 0.38 0.001% * 0.0736% (0.22 0.02 0.02) = 0.000% HA LEU 67 - HE3 TRP 27 17.87 +/- 0.93 0.002% * 0.0414% (0.13 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 423 (4.08, 7.34, 119.88 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 4.48, residual support = 9.77: O HA LYS+ 66 - HN LEU 67 3.32 +/- 0.35 99.954% * 99.6381% (0.97 4.48 9.77) = 100.000% kept HA LYS+ 81 - HE3 TRP 27 13.17 +/- 1.01 0.033% * 0.0144% (0.03 0.02 0.02) = 0.000% HA GLU- 36 - HN LEU 67 19.63 +/- 0.82 0.003% * 0.1571% (0.34 0.02 0.02) = 0.000% HA GLU- 36 - HE3 TRP 27 17.01 +/- 0.68 0.007% * 0.0197% (0.04 0.02 0.02) = 0.000% HA LYS+ 66 - HE3 TRP 27 20.19 +/- 0.54 0.002% * 0.0559% (0.12 0.02 0.02) = 0.000% HA LYS+ 81 - HN LEU 67 27.77 +/- 0.55 0.000% * 0.1148% (0.25 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 424 (7.97, 8.82, 114.58 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 5.26, residual support = 26.2: T HN VAL 70 - HN ASN 69 2.39 +/- 0.50 99.997% * 99.9644% (0.87 10.00 5.26 26.23) = 100.000% kept HN LYS+ 33 - HN ASN 69 14.56 +/- 0.92 0.003% * 0.0356% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 425 (4.69, 8.82, 114.58 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 5.45, residual support = 59.8: O HA ASN 69 - HN ASN 69 2.89 +/- 0.02 99.992% * 99.3543% (0.76 5.45 59.85) = 100.000% kept HA VAL 43 - HN ASN 69 14.21 +/- 0.41 0.007% * 0.2321% (0.49 0.02 0.02) = 0.000% HA HIS 22 - HN ASN 69 22.28 +/- 0.36 0.000% * 0.4136% (0.87 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 426 (6.65, 7.68, 113.30 ppm): 3 chemical-shift based assignments, quality = 0.518, support = 3.24, residual support = 59.8: O T HD22 ASN 69 - HD21 ASN 69 1.73 +/- 0.00 100.000% * 99.9103% (0.52 10.00 3.24 59.85) = 100.000% kept HE22 GLN 30 - HD21 ASN 69 15.04 +/- 1.54 0.000% * 0.0656% (0.34 1.00 0.02 0.02) = 0.000% HN TRP 49 - HD21 ASN 69 29.84 +/- 0.99 0.000% * 0.0241% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 427 (7.69, 6.66, 113.30 ppm): 4 chemical-shift based assignments, quality = 0.518, support = 3.24, residual support = 59.8: O HD21 ASN 69 - HD22 ASN 69 1.73 +/- 0.00 99.998% * 98.5172% (0.52 3.24 59.85) = 100.000% kept HN GLN 17 - HD22 ASN 69 10.90 +/- 0.88 0.002% * 0.6568% (0.56 0.02 0.02) = 0.000% HN TRP 87 - HD22 ASN 69 30.91 +/- 1.21 0.000% * 0.6227% (0.53 0.02 0.02) = 0.000% HE3 TRP 87 - HD22 ASN 69 30.91 +/- 1.59 0.000% * 0.2032% (0.17 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 428 (6.97, 7.98, 124.64 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 1.5, residual support = 35.5: QE PHE 72 - HN VAL 70 3.38 +/- 0.74 99.992% * 97.1675% (0.45 1.50 35.53) = 100.000% kept HD22 ASN 28 - HN VAL 70 18.44 +/- 0.50 0.008% * 2.8325% (0.98 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.02 A, kept. Peak 429 (8.83, 7.98, 124.64 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 5.26, residual support = 26.2: T HN ASN 69 - HN VAL 70 2.39 +/- 0.50 99.992% * 99.9392% (0.87 10.00 5.26 26.23) = 100.000% kept HN GLY 101 - HN VAL 70 12.59 +/- 0.86 0.007% * 0.0287% (0.25 1.00 0.02 0.02) = 0.000% HN ASN 28 - HN VAL 70 17.83 +/- 0.54 0.001% * 0.0320% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 430 (4.73, 7.98, 124.64 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 1.07, residual support = 1.07: HA PRO 68 - HN VAL 70 3.87 +/- 0.51 100.000% *100.0000% (0.99 1.07 1.07) = 100.000% kept Distance limit 4.15 A violated in 0 structures by 0.13 A, kept. Peak 431 (4.00, 7.98, 124.64 ppm): 11 chemical-shift based assignments, quality = 0.835, support = 3.89, residual support = 81.5: O HA VAL 70 - HN VAL 70 2.92 +/- 0.02 99.647% * 96.2765% (0.84 3.89 81.55) = 99.998% kept HA VAL 18 - HN VAL 70 8.41 +/- 0.73 0.208% * 0.5713% (0.97 0.02 0.02) = 0.001% HB2 SER 37 - HN VAL 70 9.34 +/- 0.95 0.115% * 0.1171% (0.20 0.02 0.02) = 0.000% HA LYS+ 33 - HN VAL 70 12.31 +/- 0.66 0.019% * 0.5906% (1.00 0.02 0.02) = 0.000% HA GLU- 29 - HN VAL 70 17.13 +/- 0.57 0.002% * 0.5802% (0.98 0.02 0.02) = 0.000% HA GLN 116 - HN VAL 70 16.79 +/- 0.46 0.003% * 0.4944% (0.84 0.02 0.02) = 0.000% HA GLN 32 - HN VAL 70 14.90 +/- 0.62 0.006% * 0.1827% (0.31 0.02 0.02) = 0.000% HA SER 48 - HN VAL 70 25.03 +/- 0.65 0.000% * 0.3351% (0.57 0.02 0.02) = 0.000% HB2 SER 82 - HN VAL 70 27.42 +/- 0.65 0.000% * 0.5464% (0.92 0.02 0.02) = 0.000% HD2 PRO 52 - HN VAL 70 25.30 +/- 0.63 0.000% * 0.1037% (0.18 0.02 0.02) = 0.000% HA ALA 88 - HN VAL 70 30.40 +/- 0.54 0.000% * 0.2019% (0.34 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 432 (4.65, 8.15, 128.27 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.71, residual support = 127.7: O HA LEU 71 - HN LEU 71 2.92 +/- 0.01 99.877% * 99.7911% (1.00 5.71 127.67) = 100.000% kept HA VAL 43 - HN LEU 71 9.12 +/- 0.19 0.108% * 0.0778% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HN LEU 71 12.65 +/- 0.21 0.015% * 0.1311% (0.38 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 433 (4.01, 8.15, 128.27 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.89, residual support = 30.6: O HA VAL 70 - HN LEU 71 2.29 +/- 0.03 99.687% * 98.0665% (1.00 4.89 30.65) = 99.999% kept HB2 SER 37 - HN LEU 71 7.42 +/- 0.74 0.108% * 0.1952% (0.49 0.02 0.02) = 0.000% HA VAL 18 - HN LEU 71 7.80 +/- 0.52 0.070% * 0.2755% (0.69 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 71 9.11 +/- 0.53 0.027% * 0.3479% (0.87 0.02 0.02) = 0.000% HA1 GLY 16 - HN LEU 71 8.35 +/- 1.67 0.104% * 0.0794% (0.20 0.02 0.02) = 0.000% HA GLU- 29 - HN LEU 71 13.29 +/- 0.42 0.003% * 0.2912% (0.73 0.02 0.02) = 0.000% HA GLN 116 - HN LEU 71 18.09 +/- 0.37 0.000% * 0.4011% (1.00 0.02 0.02) = 0.000% HB2 SER 82 - HN LEU 71 23.82 +/- 0.58 0.000% * 0.2433% (0.61 0.02 0.02) = 0.000% HA SER 48 - HN LEU 71 23.57 +/- 0.49 0.000% * 0.1000% (0.25 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 434 (4.88, 8.15, 128.27 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 2.0, residual support = 2.75: HA VAL 41 - HN LEU 71 3.37 +/- 0.25 99.928% * 98.6149% (1.00 2.00 2.75) = 99.999% kept HA HIS 122 - HN LEU 71 11.79 +/- 0.57 0.060% * 0.8255% (0.84 0.02 0.02) = 0.001% HA PHE 45 - HN LEU 71 15.42 +/- 0.20 0.012% * 0.5596% (0.57 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 435 (8.93, 8.15, 128.27 ppm): 3 chemical-shift based assignments, quality = 0.606, support = 2.31, residual support = 2.26: HN VAL 42 - HN LEU 71 4.56 +/- 0.17 90.589% * 80.0257% (0.61 2.34 2.30) = 98.402% kept HN LEU 73 - HN LEU 71 7.17 +/- 0.10 6.042% * 18.8672% (0.61 0.55 0.02) = 1.547% kept HN ILE 19 - HN LEU 71 7.97 +/- 0.37 3.369% * 1.1071% (0.98 0.02 0.02) = 0.051% Distance limit 4.41 A violated in 0 structures by 0.14 A, kept. Peak 436 (6.67, 9.36, 127.59 ppm): 3 chemical-shift based assignments, quality = 0.448, support = 5.38, residual support = 82.8: QD PHE 72 - HN PHE 72 2.34 +/- 0.35 99.964% * 98.8734% (0.45 5.38 82.75) = 100.000% kept HD22 ASN 69 - HN PHE 72 10.15 +/- 0.85 0.027% * 0.5958% (0.73 0.02 0.02) = 0.000% QE PHE 45 - HN PHE 72 11.56 +/- 0.25 0.009% * 0.5308% (0.65 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 437 (5.26, 9.36, 127.59 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 5.11, residual support = 82.8: O HA PHE 72 - HN PHE 72 2.93 +/- 0.01 100.000% *100.0000% (0.53 5.11 82.75) = 100.000% kept Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 438 (4.65, 9.36, 127.59 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.25, residual support = 19.0: O HA LEU 71 - HN PHE 72 2.20 +/- 0.02 99.899% * 99.7729% (1.00 5.25 18.98) = 100.000% kept HA VAL 43 - HN PHE 72 7.34 +/- 0.23 0.073% * 0.0846% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HN PHE 72 8.61 +/- 0.25 0.028% * 0.1426% (0.38 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 439 (4.83, 9.36, 127.59 ppm): 5 chemical-shift based assignments, quality = 0.487, support = 0.02, residual support = 0.02: HA THR 23 - HN PHE 72 15.74 +/- 0.28 16.454% * 29.8815% (0.73 0.02 0.02) = 38.617% kept HA PHE 45 - HN PHE 72 12.66 +/- 0.27 60.529% * 7.2068% (0.18 0.02 0.02) = 34.263% kept HA ASP- 78 - HN PHE 72 20.51 +/- 0.23 3.342% * 39.7133% (0.97 0.02 0.02) = 10.425% kept HB THR 23 - HN PHE 72 16.36 +/- 0.30 13.049% * 9.1616% (0.22 0.02 0.02) = 9.390% kept HA LEU 80 - HN PHE 72 18.34 +/- 0.46 6.626% * 14.0368% (0.34 0.02 0.02) = 7.305% kept Distance limit 4.29 A violated in 20 structures by 7.35 A, eliminated. Peak unassigned. Peak 440 (7.61, 8.95, 120.59 ppm): 5 chemical-shift based assignments, quality = 0.487, support = 0.75, residual support = 0.749: QE PHE 60 - HN LEU 73 3.55 +/- 0.80 99.413% * 87.1585% (0.49 0.75 0.75) = 99.982% kept HN LEU 63 - HN LEU 73 9.85 +/- 0.53 0.408% * 1.9618% (0.41 0.02 0.02) = 0.009% HD21 ASN 28 - HN LEU 73 11.86 +/- 0.33 0.129% * 4.6773% (0.98 0.02 2.91) = 0.007% HZ2 TRP 87 - HN LEU 73 16.52 +/- 0.89 0.018% * 4.7296% (0.99 0.02 0.02) = 0.001% HN ILE 56 - HN LEU 73 14.94 +/- 0.38 0.033% * 1.4728% (0.31 0.02 0.02) = 0.001% Distance limit 4.40 A violated in 0 structures by 0.07 A, kept. Peak 441 (5.57, 8.95, 120.59 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 6.36, residual support = 162.0: O HA LEU 73 - HN LEU 73 2.93 +/- 0.01 100.000% *100.0000% (0.95 6.36 162.03) = 100.000% kept Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 442 (5.26, 8.95, 120.59 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 5.12, residual support = 31.4: O HA PHE 72 - HN LEU 73 2.31 +/- 0.04 100.000% *100.0000% (0.53 5.12 31.39) = 100.000% kept Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 443 (4.66, 8.95, 120.59 ppm): 5 chemical-shift based assignments, quality = 0.526, support = 3.78, residual support = 8.36: HA VAL 43 - HN LEU 73 2.99 +/- 0.30 97.834% * 98.5656% (0.53 3.78 8.37) = 99.987% kept HA LEU 71 - HN LEU 73 6.24 +/- 0.08 1.326% * 0.8283% (0.84 0.02 0.02) = 0.011% HA ALA 20 - HN LEU 73 6.93 +/- 0.39 0.782% * 0.1342% (0.14 0.02 0.02) = 0.001% HA HIS 22 - HN LEU 73 11.51 +/- 0.30 0.035% * 0.1962% (0.20 0.02 0.02) = 0.000% HA ASN 69 - HN LEU 73 12.22 +/- 0.22 0.023% * 0.2757% (0.28 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 444 (7.90, 8.48, 121.30 ppm): 5 chemical-shift based assignments, quality = 0.124, support = 3.93, residual support = 10.4: T HN CYS 21 - HN LYS+ 74 2.55 +/- 0.34 99.993% * 95.8247% (0.12 10.00 3.93 10.43) = 100.000% kept T HN ILE 119 - HN LYS+ 74 17.98 +/- 0.37 0.001% * 3.0978% (0.40 10.00 0.02 0.02) = 0.000% HN SER 37 - HN LYS+ 74 16.13 +/- 0.55 0.002% * 0.5176% (0.67 1.00 0.02 0.02) = 0.000% HN ILE 89 - HN LYS+ 74 16.19 +/- 0.56 0.002% * 0.4381% (0.57 1.00 0.02 0.02) = 0.000% HN LYS+ 38 - HN LYS+ 74 16.42 +/- 0.72 0.002% * 0.1218% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 445 (8.94, 8.48, 121.30 ppm): 4 chemical-shift based assignments, quality = 0.564, support = 3.98, residual support = 16.3: T HN ILE 19 - HN LYS+ 74 4.33 +/- 0.28 52.929% * 73.0055% (0.54 10.00 3.25 8.34) = 75.763% kept HN LEU 73 - HN LYS+ 74 4.43 +/- 0.02 45.967% * 26.8899% (0.64 1.00 6.28 41.13) = 24.235% kept HN VAL 42 - HN LYS+ 74 8.31 +/- 0.25 1.091% * 0.0857% (0.64 1.00 0.02 0.02) = 0.002% HN LYS+ 106 - HN LYS+ 74 17.23 +/- 0.25 0.013% * 0.0189% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 446 (5.56, 8.48, 121.30 ppm): 1 chemical-shift based assignment, quality = 0.684, support = 5.59, residual support = 41.1: O HA LEU 73 - HN LYS+ 74 2.35 +/- 0.10 100.000% *100.0000% (0.68 5.59 41.13) = 100.000% kept Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 447 (4.90, 8.48, 121.30 ppm): 4 chemical-shift based assignments, quality = 0.197, support = 6.11, residual support = 177.8: O HA LYS+ 74 - HN LYS+ 74 2.94 +/- 0.00 99.916% * 98.1617% (0.20 6.11 177.84) = 100.000% kept HA VAL 41 - HN LYS+ 74 9.69 +/- 0.23 0.078% * 0.2286% (0.14 0.02 0.02) = 0.000% HA MET 92 - HN LYS+ 74 15.83 +/- 0.33 0.004% * 1.0020% (0.61 0.02 0.02) = 0.000% HA HIS 122 - HN LYS+ 74 18.82 +/- 0.56 0.001% * 0.6077% (0.37 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 448 (4.63, 8.48, 121.30 ppm): 2 chemical-shift based assignments, quality = 0.684, support = 3.73, residual support = 8.19: HA ALA 20 - HN LYS+ 74 2.76 +/- 0.43 99.882% * 99.7088% (0.68 3.73 8.19) = 100.000% kept HA LEU 71 - HN LYS+ 74 9.03 +/- 0.21 0.118% * 0.2912% (0.37 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 449 (4.91, 8.53, 128.95 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 6.04, residual support = 27.8: O HA LYS+ 74 - HN VAL 75 2.20 +/- 0.03 99.995% * 99.3387% (0.61 6.04 27.84) = 100.000% kept HA MET 92 - HN VAL 75 11.59 +/- 0.35 0.005% * 0.5407% (1.00 0.02 0.02) = 0.000% HA HIS 122 - HN VAL 75 19.19 +/- 0.58 0.000% * 0.1206% (0.22 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 450 (4.99, 9.10, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.223, support = 3.75, residual support = 36.2: O HA ASP- 76 - HN ASP- 76 2.86 +/- 0.05 99.999% * 97.6633% (0.22 3.75 36.16) = 100.000% kept HA LEU 67 - HN ASP- 76 20.70 +/- 0.63 0.001% * 2.3367% (1.00 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 451 (4.50, 9.14, 128.89 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 3.42, residual support = 9.35: O HA VAL 107 - HN VAL 108 2.26 +/- 0.01 99.891% * 97.6608% (0.65 3.42 9.35) = 100.000% kept HA LYS+ 111 - HN VAL 108 7.18 +/- 0.39 0.104% * 0.1746% (0.20 0.02 0.02) = 0.000% HA ALA 91 - HN VAL 108 13.32 +/- 0.64 0.002% * 0.7067% (0.80 0.02 0.02) = 0.000% HA PRO 52 - HN VAL 108 13.09 +/- 0.33 0.003% * 0.6062% (0.69 0.02 0.02) = 0.000% HA TRP 27 - HN VAL 108 20.47 +/- 0.67 0.000% * 0.8517% (0.97 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 452 (8.52, 9.27, 119.07 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.61, residual support = 29.0: T HN ASP- 78 - HN THR 77 2.78 +/- 0.08 99.177% * 99.9203% (0.98 10.00 5.61 28.97) = 99.999% kept HN VAL 75 - HN THR 77 6.23 +/- 0.25 0.821% * 0.0618% (0.61 1.00 0.02 0.34) = 0.001% HN LYS+ 112 - HN THR 77 17.71 +/- 0.49 0.002% * 0.0179% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 453 (9.28, 8.52, 119.25 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 5.61, residual support = 29.0: T HN THR 77 - HN ASP- 78 2.78 +/- 0.08 100.000% *100.0000% (1.00 10.00 5.61 28.97) = 100.000% kept Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 454 (8.02, 8.52, 119.25 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 3.63, residual support = 13.6: T HN GLU- 79 - HN ASP- 78 2.34 +/- 0.08 99.986% * 99.9158% (0.99 10.00 3.63 13.64) = 100.000% kept HN THR 94 - HN ASP- 78 10.35 +/- 0.39 0.014% * 0.0842% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 455 (8.53, 8.02, 121.50 ppm): 2 chemical-shift based assignments, quality = 0.563, support = 3.63, residual support = 13.6: T HN ASP- 78 - HN GLU- 79 2.34 +/- 0.08 99.939% * 99.9001% (0.56 10.00 3.63 13.64) = 100.000% kept HN VAL 75 - HN GLU- 79 8.07 +/- 0.51 0.061% * 0.0999% (0.56 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 458 (4.27, 8.02, 121.50 ppm): 9 chemical-shift based assignments, quality = 0.604, support = 4.24, residual support = 53.5: O HA GLU- 79 - HN GLU- 79 2.66 +/- 0.05 99.135% * 97.3619% (0.60 4.24 53.46) = 99.997% kept HB THR 77 - HN GLU- 79 6.02 +/- 0.43 0.823% * 0.2809% (0.37 0.02 0.02) = 0.002% HA SER 85 - HN GLU- 79 11.16 +/- 0.61 0.019% * 0.2809% (0.37 0.02 0.02) = 0.000% HA ASP- 44 - HN GLU- 79 12.14 +/- 0.55 0.011% * 0.2436% (0.32 0.02 0.02) = 0.000% HA ALA 57 - HN GLU- 79 13.62 +/- 0.59 0.006% * 0.3539% (0.47 0.02 0.02) = 0.000% HA1 GLY 51 - HN GLU- 79 14.29 +/- 0.45 0.004% * 0.4539% (0.60 0.02 0.02) = 0.000% HA ILE 103 - HN GLU- 79 22.69 +/- 0.98 0.000% * 0.3363% (0.44 0.02 0.02) = 0.000% HA THR 39 - HN GLU- 79 25.96 +/- 0.62 0.000% * 0.4631% (0.61 0.02 0.02) = 0.000% HA MET 11 - HN GLU- 79 31.02 +/- 2.74 0.000% * 0.2254% (0.30 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 459 (4.86, 8.02, 121.50 ppm): 4 chemical-shift based assignments, quality = 0.0825, support = 3.71, residual support = 13.6: O HA ASP- 78 - HN GLU- 79 3.60 +/- 0.08 98.990% * 93.6056% (0.08 3.71 13.64) = 99.960% kept HA PHE 45 - HN GLU- 79 7.82 +/- 0.57 1.005% * 3.6952% (0.60 0.02 0.02) = 0.040% HA VAL 41 - HN GLU- 79 19.09 +/- 0.58 0.004% * 1.9615% (0.32 0.02 0.02) = 0.000% HA HIS 122 - HN GLU- 79 27.07 +/- 0.68 0.001% * 0.7378% (0.12 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 460 (5.00, 9.27, 119.07 ppm): 2 chemical-shift based assignments, quality = 0.526, support = 4.53, residual support = 11.4: O HA ASP- 76 - HN THR 77 2.27 +/- 0.02 100.000% * 99.2768% (0.53 4.53 11.43) = 100.000% kept HA LEU 67 - HN THR 77 22.71 +/- 0.63 0.000% * 0.7232% (0.87 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 461 (4.58, 9.27, 119.07 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 1.22, residual support = 2.45: HA ALA 47 - HN THR 77 3.09 +/- 0.15 99.307% * 88.9804% (0.57 1.22 2.45) = 99.981% kept HA CYS 50 - HN THR 77 7.90 +/- 0.89 0.494% * 2.5184% (0.98 0.02 0.02) = 0.014% HA TRP 49 - HN THR 77 9.59 +/- 0.28 0.119% * 2.2286% (0.87 0.02 0.02) = 0.003% HA CYS 21 - HN THR 77 11.58 +/- 0.40 0.038% * 1.7648% (0.69 0.02 0.02) = 0.001% HA1 GLY 109 - HN THR 77 13.37 +/- 0.45 0.016% * 2.4795% (0.97 0.02 0.02) = 0.000% HA VAL 108 - HN THR 77 12.28 +/- 0.29 0.026% * 1.1519% (0.45 0.02 0.02) = 0.000% HA LYS+ 102 - HN THR 77 22.98 +/- 0.49 0.001% * 0.8764% (0.34 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 462 (4.45, 9.27, 119.07 ppm): 7 chemical-shift based assignments, quality = 0.247, support = 1.22, residual support = 11.9: HA THR 46 - HN THR 77 4.57 +/- 0.10 85.599% * 80.8939% (0.25 1.22 12.01) = 99.249% kept HA GLN 90 - HN THR 77 6.32 +/- 0.52 14.072% * 3.6403% (0.69 0.02 0.02) = 0.734% HA ALA 110 - HN THR 77 12.95 +/- 0.41 0.169% * 3.0004% (0.57 0.02 0.02) = 0.007% HA VAL 42 - HN THR 77 14.88 +/- 0.20 0.072% * 4.5970% (0.87 0.02 0.02) = 0.005% HA PHE 55 - HN THR 77 15.32 +/- 0.58 0.062% * 4.5970% (0.87 0.02 0.02) = 0.004% HA GLN 17 - HN THR 77 17.90 +/- 0.45 0.024% * 1.6357% (0.31 0.02 0.02) = 0.001% HA SER 37 - HN THR 77 26.96 +/- 0.43 0.002% * 1.6357% (0.31 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.38 A, kept. Peak 463 (4.29, 9.27, 119.07 ppm): 12 chemical-shift based assignments, quality = 0.764, support = 4.02, residual support = 37.7: O HB THR 77 - HN THR 77 3.49 +/- 0.01 97.633% * 95.9602% (0.76 4.02 37.70) = 99.994% kept HA GLU- 79 - HN THR 77 6.85 +/- 0.38 1.828% * 0.1735% (0.28 0.02 0.02) = 0.003% HA ASP- 44 - HN THR 77 8.93 +/- 0.18 0.348% * 0.5214% (0.84 0.02 0.02) = 0.002% HA SER 85 - HN THR 77 11.18 +/- 0.26 0.091% * 0.4770% (0.76 0.02 0.02) = 0.000% HA ASP- 86 - HN THR 77 13.39 +/- 0.28 0.031% * 0.4998% (0.80 0.02 0.02) = 0.000% HA1 GLY 51 - HN THR 77 12.01 +/- 0.80 0.064% * 0.0963% (0.15 0.02 0.02) = 0.000% HA ILE 103 - HN THR 77 19.84 +/- 0.37 0.003% * 0.4038% (0.65 0.02 0.02) = 0.000% HA GLU- 14 - HN THR 77 24.43 +/- 1.05 0.001% * 0.4533% (0.73 0.02 0.02) = 0.000% HA LEU 104 - HN THR 77 22.93 +/- 0.25 0.001% * 0.2129% (0.34 0.02 0.02) = 0.000% HA ALA 12 - HN THR 77 29.40 +/- 2.05 0.000% * 0.5214% (0.84 0.02 0.02) = 0.000% HA THR 39 - HN THR 77 24.45 +/- 0.31 0.001% * 0.1390% (0.22 0.02 0.02) = 0.000% HA MET 11 - HN THR 77 31.89 +/- 2.44 0.000% * 0.5414% (0.87 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 465 (8.07, 7.29, 121.74 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 4.9, residual support = 32.3: T HN LEU 80 - HN LYS+ 81 3.89 +/- 0.16 90.733% * 98.5772% (0.65 10.00 4.90 32.28) = 99.993% kept HN SER 85 - HN LYS+ 81 5.76 +/- 0.25 9.248% * 0.0683% (0.45 1.00 0.02 0.02) = 0.007% T HN ALA 34 - HN LYS+ 81 22.10 +/- 0.48 0.003% * 1.1646% (0.76 10.00 0.02 0.02) = 0.000% HN CYS 53 - HN LYS+ 81 17.40 +/- 0.43 0.011% * 0.0626% (0.41 1.00 0.02 0.02) = 0.000% HN GLN 32 - HN LYS+ 81 19.92 +/- 0.63 0.005% * 0.1273% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.13 A, kept. Peak 466 (8.64, 7.29, 121.74 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.48, residual support = 19.1: T HN SER 82 - HN LYS+ 81 2.67 +/- 0.11 99.983% * 99.8569% (1.00 10.00 4.48 19.13) = 100.000% kept HN GLN 90 - HN LYS+ 81 11.42 +/- 0.39 0.017% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HN GLY 16 - HN LYS+ 81 24.90 +/- 0.70 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN LYS+ 81 25.97 +/- 1.15 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HN SER 117 - HN LYS+ 81 29.52 +/- 0.53 0.000% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 467 (4.82, 7.29, 121.74 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 5.17, residual support = 32.3: O HA LEU 80 - HN LYS+ 81 2.36 +/- 0.10 98.730% * 98.4845% (0.69 5.17 32.28) = 99.993% kept HA ASP- 78 - HN LYS+ 81 5.14 +/- 0.32 1.062% * 0.5251% (0.95 0.02 0.02) = 0.006% HA THR 23 - HN LYS+ 81 7.09 +/- 0.58 0.171% * 0.5441% (0.98 0.02 0.02) = 0.001% HB THR 23 - HN LYS+ 81 9.14 +/- 0.79 0.037% * 0.2920% (0.53 0.02 0.02) = 0.000% HA ASP- 105 - HN LYS+ 81 26.61 +/- 0.70 0.000% * 0.1543% (0.28 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 468 (4.10, 7.29, 121.74 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 5.31, residual support = 106.5: O HA LYS+ 81 - HN LYS+ 81 2.77 +/- 0.04 99.996% * 98.8989% (0.99 5.31 106.47) = 100.000% kept HA ARG+ 54 - HN LYS+ 81 19.51 +/- 1.05 0.001% * 0.2731% (0.73 0.02 0.02) = 0.000% HA ASN 28 - HN LYS+ 81 16.05 +/- 0.62 0.003% * 0.0837% (0.22 0.02 0.02) = 0.000% HA GLU- 36 - HN LYS+ 81 28.07 +/- 0.58 0.000% * 0.3557% (0.95 0.02 0.02) = 0.000% HA LEU 115 - HN LYS+ 81 25.00 +/- 0.41 0.000% * 0.0744% (0.20 0.02 0.02) = 0.000% HA ALA 124 - HN LYS+ 81 36.94 +/- 0.57 0.000% * 0.3141% (0.84 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 469 (4.17, 8.64, 114.33 ppm): 6 chemical-shift based assignments, quality = 0.249, support = 4.2, residual support = 34.9: O HA SER 82 - HN SER 82 2.81 +/- 0.03 99.969% * 94.1439% (0.25 4.20 34.92) = 100.000% kept HA GLU- 25 - HN SER 82 11.61 +/- 0.60 0.022% * 1.4399% (0.80 0.02 0.02) = 0.000% HA THR 26 - HN SER 82 13.89 +/- 0.63 0.007% * 0.6749% (0.38 0.02 0.02) = 0.000% HA ILE 19 - HN SER 82 17.89 +/- 0.64 0.002% * 1.7354% (0.97 0.02 0.02) = 0.000% HA CYS 53 - HN SER 82 19.22 +/- 0.49 0.001% * 1.7626% (0.98 0.02 0.02) = 0.000% HA GLU- 114 - HN SER 82 28.92 +/- 0.55 0.000% * 0.2434% (0.14 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 470 (4.78, 8.64, 114.33 ppm): 2 chemical-shift based assignments, quality = 0.197, support = 0.0199, residual support = 0.0199: HB THR 23 - HN SER 82 8.67 +/- 0.75 99.845% * 32.4951% (0.20 0.02 0.02) = 99.679% kept HA ASP- 105 - HN SER 82 26.28 +/- 1.07 0.155% * 67.5049% (0.41 0.02 0.02) = 0.321% Distance limit 4.17 A violated in 20 structures by 4.50 A, eliminated. Peak unassigned. Peak 471 (6.59, 8.64, 114.33 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 21.2: T HN VAL 83 - HN SER 82 2.67 +/- 0.08 99.997% * 99.9274% (1.00 10.00 5.62 21.23) = 100.000% kept HN CYS 50 - HN SER 82 15.60 +/- 0.53 0.003% * 0.0726% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 472 (7.29, 8.64, 114.33 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 4.48, residual support = 19.1: HN LYS+ 81 - HN SER 82 2.67 +/- 0.11 99.984% * 99.3302% (1.00 4.48 19.13) = 100.000% kept HE3 TRP 27 - HN SER 82 11.85 +/- 0.93 0.015% * 0.0989% (0.22 0.02 0.02) = 0.000% QD PHE 60 - HN SER 82 17.44 +/- 0.53 0.001% * 0.3559% (0.80 0.02 0.02) = 0.000% QD PHE 55 - HN SER 82 23.08 +/- 0.86 0.000% * 0.0778% (0.18 0.02 0.02) = 0.000% HN LYS+ 66 - HN SER 82 27.69 +/- 0.51 0.000% * 0.1372% (0.31 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 473 (7.58, 6.59, 123.60 ppm): 5 chemical-shift based assignments, quality = 0.748, support = 7.56, residual support = 42.1: T HN ALA 84 - HN VAL 83 2.58 +/- 0.04 99.999% * 99.6823% (0.75 10.00 7.56 42.06) = 100.000% kept HE21 GLN 32 - HN VAL 83 20.29 +/- 1.76 0.001% * 0.0840% (0.63 1.00 0.02 0.02) = 0.000% HN ILE 56 - HN VAL 83 20.86 +/- 0.67 0.000% * 0.0730% (0.55 1.00 0.02 0.02) = 0.000% HN LYS+ 111 - HN VAL 83 22.20 +/- 0.69 0.000% * 0.0997% (0.75 1.00 0.02 0.02) = 0.000% HN LEU 63 - HN VAL 83 23.49 +/- 0.47 0.000% * 0.0610% (0.46 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 474 (8.64, 6.59, 123.60 ppm): 5 chemical-shift based assignments, quality = 0.755, support = 5.62, residual support = 21.2: T HN SER 82 - HN VAL 83 2.67 +/- 0.08 99.974% * 99.8569% (0.75 10.00 5.62 21.23) = 100.000% kept HN GLN 90 - HN VAL 83 10.62 +/- 0.25 0.026% * 0.0375% (0.28 1.00 0.02 0.02) = 0.000% HN GLY 16 - HN VAL 83 24.62 +/- 0.86 0.000% * 0.0525% (0.40 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN VAL 83 22.56 +/- 1.54 0.000% * 0.0222% (0.17 1.00 0.02 0.02) = 0.000% HN SER 117 - HN VAL 83 28.34 +/- 0.83 0.000% * 0.0308% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 475 (8.05, 7.58, 119.96 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.77, residual support = 20.5: T HN SER 85 - HN ALA 84 2.58 +/- 0.05 99.993% * 99.8725% (0.99 10.00 3.77 20.48) = 100.000% kept HN THR 94 - HN ALA 84 13.16 +/- 0.41 0.006% * 0.0224% (0.22 1.00 0.02 0.02) = 0.000% HN GLN 32 - HN ALA 84 19.49 +/- 0.64 0.001% * 0.0874% (0.87 1.00 0.02 0.02) = 0.000% HN ALA 34 - HN ALA 84 21.58 +/- 0.48 0.000% * 0.0176% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 476 (6.59, 7.58, 119.96 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 7.56, residual support = 42.1: T HN VAL 83 - HN ALA 84 2.58 +/- 0.04 99.995% * 99.9274% (1.00 10.00 7.56 42.06) = 100.000% kept HN CYS 50 - HN ALA 84 13.74 +/- 0.45 0.005% * 0.0726% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 477 (4.11, 7.58, 119.96 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 2.25, residual support = 5.0: HA LYS+ 81 - HN ALA 84 3.33 +/- 0.15 99.982% * 95.6829% (0.80 2.25 5.00) = 100.000% kept HA ASN 28 - HN ALA 84 15.29 +/- 0.61 0.012% * 0.5165% (0.49 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 84 19.56 +/- 0.78 0.003% * 1.0240% (0.97 0.02 0.02) = 0.000% HA LEU 115 - HN ALA 84 23.12 +/- 0.56 0.001% * 0.4757% (0.45 0.02 0.02) = 0.000% HA ALA 34 - HN ALA 84 23.46 +/- 0.48 0.001% * 0.3275% (0.31 0.02 0.02) = 0.000% HA GLU- 36 - HN ALA 84 27.37 +/- 0.54 0.000% * 0.7289% (0.69 0.02 0.02) = 0.000% HA1 GLY 101 - HN ALA 84 22.58 +/- 1.82 0.001% * 0.1858% (0.18 0.02 0.02) = 0.000% HA ALA 124 - HN ALA 84 35.35 +/- 0.65 0.000% * 1.0587% (1.00 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 478 (4.16, 6.59, 123.60 ppm): 6 chemical-shift based assignments, quality = 0.42, support = 0.0198, residual support = 0.0198: HA GLU- 25 - HN VAL 83 10.59 +/- 0.77 72.325% * 13.1508% (0.34 0.02 0.02) = 62.050% kept HA THR 26 - HN VAL 83 13.23 +/- 0.85 19.023% * 21.2999% (0.55 0.02 0.02) = 26.434% kept HA CYS 53 - HN VAL 83 18.27 +/- 0.63 3.072% * 27.0775% (0.70 0.02 0.02) = 5.426% kept HA ILE 19 - HN VAL 83 17.23 +/- 0.67 4.009% * 20.1488% (0.52 0.02 0.02) = 5.270% kept HA1 GLY 101 - HN VAL 83 21.51 +/- 2.08 1.279% * 7.3142% (0.19 0.02 0.02) = 0.610% HA GLU- 114 - HN VAL 83 27.01 +/- 0.82 0.293% * 11.0089% (0.28 0.02 0.02) = 0.210% Distance limit 4.17 A violated in 20 structures by 5.88 A, eliminated. Peak unassigned. Peak 479 (8.06, 6.59, 123.60 ppm): 5 chemical-shift based assignments, quality = 0.577, support = 2.6, residual support = 5.18: T HN SER 85 - HN VAL 83 4.31 +/- 0.07 73.427% * 99.5391% (0.58 10.00 2.60 5.18) = 99.984% kept HN LEU 80 - HN VAL 83 5.16 +/- 0.45 26.535% * 0.0444% (0.26 1.00 0.02 0.02) = 0.016% T HN CYS 53 - HN VAL 83 18.21 +/- 0.73 0.013% * 0.2281% (0.13 10.00 0.02 0.02) = 0.000% HN GLN 32 - HN VAL 83 17.56 +/- 0.62 0.017% * 0.1300% (0.75 1.00 0.02 0.02) = 0.000% HN ALA 34 - HN VAL 83 19.94 +/- 0.49 0.008% * 0.0584% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.07 A, kept. Peak 480 (8.63, 7.58, 119.96 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 4.28, residual support = 7.04: HN SER 82 - HN ALA 84 3.62 +/- 0.09 99.271% * 99.2391% (0.87 4.28 7.04) = 99.997% kept HN GLN 90 - HN ALA 84 8.26 +/- 0.24 0.727% * 0.3673% (0.69 0.02 0.02) = 0.003% HN ILE 103 - HN ALA 84 23.08 +/- 1.15 0.002% * 0.2603% (0.49 0.02 0.02) = 0.000% HN GLY 16 - HN ALA 84 25.55 +/- 0.72 0.001% * 0.1333% (0.25 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 481 (8.32, 8.05, 111.48 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 3.33, residual support = 13.4: HN ASP- 86 - HN SER 85 2.53 +/- 0.05 99.998% * 97.4558% (0.80 3.33 13.42) = 100.000% kept HN GLN 30 - HN SER 85 19.13 +/- 0.71 0.001% * 0.6336% (0.87 0.02 0.02) = 0.000% HN GLU- 29 - HN SER 85 17.95 +/- 0.71 0.001% * 0.2741% (0.38 0.02 0.02) = 0.000% HN LYS+ 99 - HN SER 85 26.37 +/- 0.65 0.000% * 0.4725% (0.65 0.02 0.02) = 0.000% HE1 HIS 122 - HN SER 85 28.02 +/- 1.53 0.000% * 0.5304% (0.73 0.02 0.02) = 0.000% HN GLU- 14 - HN SER 85 30.62 +/- 1.99 0.000% * 0.6336% (0.87 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 482 (7.59, 8.05, 111.48 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 3.77, residual support = 20.5: HN ALA 84 - HN SER 85 2.58 +/- 0.05 99.928% * 97.8183% (0.90 3.77 20.48) = 100.000% kept HZ2 TRP 87 - HN SER 85 8.76 +/- 0.22 0.067% * 0.1013% (0.18 0.02 0.02) = 0.000% HD21 ASN 28 - HN SER 85 14.28 +/- 0.68 0.004% * 0.1786% (0.31 0.02 0.02) = 0.000% HN ILE 56 - HN SER 85 21.33 +/- 0.63 0.000% * 0.5671% (0.98 0.02 0.02) = 0.000% HN LYS+ 111 - HN SER 85 22.42 +/- 0.52 0.000% * 0.5189% (0.90 0.02 0.02) = 0.000% HN LEU 63 - HN SER 85 25.69 +/- 0.40 0.000% * 0.5341% (0.92 0.02 0.02) = 0.000% HE21 GLN 32 - HN SER 85 24.28 +/- 1.80 0.000% * 0.2816% (0.49 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 483 (6.58, 8.05, 111.48 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 2.6, residual support = 5.18: T HN VAL 83 - HN SER 85 4.31 +/- 0.07 99.941% * 99.9526% (0.87 10.00 2.60 5.18) = 100.000% kept HN CYS 50 - HN SER 85 14.92 +/- 0.44 0.059% * 0.0474% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.28 A, kept. Peak 484 (4.29, 8.05, 111.48 ppm): 12 chemical-shift based assignments, quality = 0.985, support = 3.64, residual support = 18.0: O HA SER 85 - HN SER 85 2.80 +/- 0.02 96.712% * 72.4150% (0.99 3.65 18.04) = 98.959% kept HA ASP- 86 - HN SER 85 5.01 +/- 0.04 2.944% * 24.9792% (0.45 2.79 13.42) = 1.039% kept HB THR 77 - HN SER 85 7.52 +/- 0.47 0.280% * 0.3964% (0.99 0.02 0.02) = 0.002% HA GLU- 79 - HN SER 85 9.61 +/- 0.31 0.060% * 0.2426% (0.61 0.02 0.02) = 0.000% HA ASP- 44 - HN SER 85 16.36 +/- 0.31 0.002% * 0.3999% (1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HN SER 85 19.41 +/- 1.04 0.001% * 0.1644% (0.41 0.02 0.02) = 0.000% HA ILE 103 - HN SER 85 23.98 +/- 0.89 0.000% * 0.3783% (0.95 0.02 0.02) = 0.000% HA ALA 57 - HN SER 85 20.80 +/- 0.59 0.001% * 0.0700% (0.18 0.02 0.02) = 0.000% HA THR 39 - HN SER 85 29.19 +/- 0.80 0.000% * 0.2104% (0.53 0.02 0.02) = 0.000% HA MET 11 - HN SER 85 36.43 +/- 3.14 0.000% * 0.3990% (1.00 0.02 0.02) = 0.000% HA GLU- 14 - HN SER 85 30.65 +/- 1.25 0.000% * 0.1501% (0.38 0.02 0.02) = 0.000% HA ALA 12 - HN SER 85 34.61 +/- 2.65 0.000% * 0.1947% (0.49 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 485 (4.15, 8.05, 111.48 ppm): 9 chemical-shift based assignments, quality = 0.61, support = 0.02, residual support = 0.02: HA THR 26 - HN SER 85 17.41 +/- 0.78 15.560% * 23.1039% (0.98 0.02 0.02) = 39.758% kept HA GLU- 25 - HN SER 85 14.61 +/- 0.85 45.126% * 4.1279% (0.18 0.02 0.02) = 20.602% kept HA CYS 53 - HN SER 85 18.58 +/- 0.60 11.167% * 14.2963% (0.61 0.02 0.02) = 17.656% kept HA ASN 28 - HN SER 85 17.31 +/- 0.69 16.185% * 5.2476% (0.22 0.02 0.02) = 9.393% kept HA ILE 19 - HN SER 85 20.73 +/- 0.50 5.502% * 8.0401% (0.34 0.02 0.02) = 4.892% kept HA1 GLY 101 - HN SER 85 24.55 +/- 1.74 2.172% * 13.3446% (0.57 0.02 0.02) = 3.206% kept HA GLU- 114 - HN SER 85 27.80 +/- 0.62 0.979% * 17.1158% (0.73 0.02 0.02) = 1.852% kept HA ALA 34 - HN SER 85 25.78 +/- 0.53 1.490% * 8.8463% (0.38 0.02 0.02) = 1.458% kept HA LEU 115 - HN SER 85 25.06 +/- 0.55 1.820% * 5.8774% (0.25 0.02 0.02) = 1.183% kept Distance limit 3.73 A violated in 20 structures by 9.03 A, eliminated. Peak unassigned. Peak 486 (8.05, 8.31, 124.24 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.33, residual support = 13.4: T HN SER 85 - HN ASP- 86 2.53 +/- 0.05 99.997% * 99.7141% (0.99 10.00 3.33 13.42) = 100.000% kept HN THR 94 - HN ASP- 86 14.94 +/- 0.34 0.002% * 0.0224% (0.22 1.00 0.02 0.02) = 0.000% T HN ALA 34 - HN ASP- 86 23.11 +/- 0.75 0.000% * 0.1762% (0.18 10.00 0.02 0.02) = 0.000% HN GLN 32 - HN ASP- 86 20.76 +/- 0.92 0.000% * 0.0873% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 487 (7.69, 8.31, 124.24 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 3.69, residual support = 22.4: HN TRP 87 - HN ASP- 86 2.56 +/- 0.03 99.638% * 98.7385% (0.95 3.69 22.41) = 99.999% kept HE3 TRP 87 - HN ASP- 86 6.54 +/- 0.13 0.362% * 0.1746% (0.31 0.02 22.41) = 0.001% HN GLN 17 - HN ASP- 86 26.84 +/- 0.75 0.000% * 0.5646% (1.00 0.02 0.02) = 0.000% HD21 ASN 69 - HN ASP- 86 31.07 +/- 1.44 0.000% * 0.5223% (0.92 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 488 (4.31, 8.31, 124.24 ppm): 9 chemical-shift based assignments, quality = 0.843, support = 4.03, residual support = 40.8: O HA ASP- 86 - HN ASP- 86 2.78 +/- 0.01 78.567% * 85.9317% (0.87 4.05 41.75) = 96.592% kept O HA SER 85 - HN ASP- 86 3.51 +/- 0.01 19.313% * 12.3201% (0.15 3.27 13.42) = 3.404% kept HA TRP 87 - HN ASP- 86 5.12 +/- 0.03 2.023% * 0.1359% (0.28 0.02 22.41) = 0.004% HB THR 77 - HN ASP- 86 8.61 +/- 0.43 0.094% * 0.0754% (0.15 0.02 0.02) = 0.000% HA ASP- 44 - HN ASP- 86 16.24 +/- 0.33 0.002% * 0.0967% (0.20 0.02 0.02) = 0.000% HA LEU 104 - HN ASP- 86 26.60 +/- 1.00 0.000% * 0.4717% (0.97 0.02 0.02) = 0.000% HA GLU- 14 - HN ASP- 86 31.05 +/- 1.37 0.000% * 0.4512% (0.92 0.02 0.02) = 0.000% HA ALA 12 - HN ASP- 86 34.90 +/- 2.74 0.000% * 0.4083% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 86 36.53 +/- 3.30 0.000% * 0.1088% (0.22 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 489 (8.31, 7.69, 117.92 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 3.69, residual support = 22.4: HN ASP- 86 - HN TRP 87 2.56 +/- 0.03 99.998% * 98.4310% (1.00 3.69 22.41) = 100.000% kept HN GLU- 29 - HN TRP 87 18.30 +/- 1.34 0.001% * 0.3883% (0.73 0.02 0.02) = 0.000% HN GLN 30 - HN TRP 87 19.31 +/- 1.24 0.001% * 0.5336% (1.00 0.02 0.02) = 0.000% HN LYS+ 99 - HN TRP 87 24.14 +/- 0.57 0.000% * 0.1651% (0.31 0.02 0.02) = 0.000% HE1 HIS 122 - HN TRP 87 26.45 +/- 1.86 0.000% * 0.2007% (0.38 0.02 0.02) = 0.000% HN GLU- 14 - HN TRP 87 31.41 +/- 2.20 0.000% * 0.2813% (0.53 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 490 (4.33, 7.69, 117.92 ppm): 6 chemical-shift based assignments, quality = 0.857, support = 4.11, residual support = 66.9: O HA TRP 87 - HN TRP 87 2.93 +/- 0.01 77.543% * 80.9782% (0.90 4.16 69.86) = 93.848% kept O HA ASP- 86 - HN TRP 87 3.60 +/- 0.01 22.456% * 18.3299% (0.25 3.39 22.41) = 6.152% kept HA LEU 104 - HN TRP 87 25.15 +/- 0.80 0.000% * 0.2983% (0.69 0.02 0.02) = 0.000% HA PHE 59 - HN TRP 87 24.87 +/- 0.58 0.000% * 0.1630% (0.38 0.02 0.02) = 0.000% HA GLU- 14 - HN TRP 87 31.46 +/- 1.38 0.000% * 0.1340% (0.31 0.02 0.02) = 0.000% HA ALA 12 - HN TRP 87 35.53 +/- 2.62 0.000% * 0.0967% (0.22 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 491 (7.73, 10.56, 128.74 ppm): 6 chemical-shift based assignments, quality = 0.295, support = 1.88, residual support = 69.9: O HD1 TRP 87 - HE1 TRP 87 2.64 +/- 0.00 98.731% * 23.6436% (0.28 1.87 69.86) = 96.279% kept HE3 TRP 87 - HE1 TRP 87 5.48 +/- 0.00 1.227% * 73.4755% (0.73 2.22 69.86) = 3.720% kept HN TRP 27 - HE1 TRP 87 11.68 +/- 1.80 0.022% * 0.8172% (0.90 0.02 0.02) = 0.001% HN ALA 91 - HE1 TRP 87 11.13 +/- 0.53 0.018% * 0.9031% (0.99 0.02 0.02) = 0.001% HN ALA 61 - HE1 TRP 87 21.25 +/- 0.54 0.000% * 0.8794% (0.97 0.02 0.02) = 0.000% HN THR 39 - HE1 TRP 87 22.93 +/- 1.02 0.000% * 0.2812% (0.31 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 492 (6.74, 10.56, 128.74 ppm): 2 chemical-shift based assignments, quality = 0.799, support = 0.02, residual support = 0.02: HZ2 TRP 27 - HE1 TRP 87 9.47 +/- 1.01 99.215% * 80.1831% (0.80 0.02 0.02) = 99.805% kept HZ PHE 72 - HE1 TRP 87 21.83 +/- 0.84 0.785% * 19.8169% (0.20 0.02 0.02) = 0.195% Distance limit 4.09 A violated in 20 structures by 5.38 A, eliminated. Peak unassigned. Peak 493 (4.31, 7.82, 121.71 ppm): 9 chemical-shift based assignments, quality = 0.287, support = 3.04, residual support = 5.11: O HA TRP 87 - HN ALA 88 2.83 +/- 0.03 62.368% * 75.7939% (0.28 3.09 5.21) = 98.152% kept HA ASP- 86 - HN ALA 88 4.40 +/- 0.06 4.413% * 18.1232% (0.87 0.24 0.02) = 1.661% kept HA SER 85 - HN ALA 88 3.14 +/- 0.06 33.124% * 0.2718% (0.15 0.02 0.02) = 0.187% HB THR 77 - HN ALA 88 8.37 +/- 0.21 0.093% * 0.2718% (0.15 0.02 0.02) = 0.001% HA ASP- 44 - HN ALA 88 16.82 +/- 0.26 0.001% * 0.3487% (0.20 0.02 0.02) = 0.000% HA LEU 104 - HN ALA 88 26.95 +/- 0.65 0.000% * 1.7003% (0.97 0.02 0.02) = 0.000% HA GLU- 14 - HN ALA 88 33.61 +/- 1.29 0.000% * 1.6264% (0.92 0.02 0.02) = 0.000% HA ALA 12 - HN ALA 88 37.77 +/- 2.53 0.000% * 1.4716% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN ALA 88 39.54 +/- 3.09 0.000% * 0.3923% (0.22 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 494 (4.32, 7.91, 118.70 ppm): 6 chemical-shift based assignments, quality = 0.604, support = 0.776, residual support = 18.2: HA TRP 87 - HN ILE 89 4.64 +/- 0.07 87.007% * 74.5973% (0.61 0.80 18.89) = 96.407% kept HA ASP- 86 - HN ILE 89 6.37 +/- 0.07 12.983% * 18.6312% (0.53 0.23 0.12) = 3.593% kept HA LEU 104 - HN ILE 89 25.23 +/- 0.54 0.003% * 2.9202% (0.95 0.02 0.02) = 0.000% HA PHE 59 - HN ILE 89 23.19 +/- 0.49 0.006% * 0.4763% (0.15 0.02 0.02) = 0.000% HA GLU- 14 - HN ILE 89 31.04 +/- 1.20 0.001% * 1.8724% (0.61 0.02 0.02) = 0.000% HA ALA 12 - HN ILE 89 35.44 +/- 2.36 0.000% * 1.5026% (0.49 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.35 A, kept. Peak 495 (7.72, 8.62, 127.39 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 6.79, residual support = 33.2: HN ALA 91 - HN GLN 90 2.12 +/- 0.28 99.989% * 99.1425% (0.92 6.79 33.20) = 100.000% kept HE3 TRP 87 - HN GLN 90 10.14 +/- 0.11 0.011% * 0.3052% (0.97 0.02 0.02) = 0.000% HN ALA 61 - HN GLN 90 19.67 +/- 0.68 0.000% * 0.3052% (0.97 0.02 0.02) = 0.000% HN TRP 27 - HN GLN 90 18.43 +/- 1.07 0.000% * 0.1918% (0.61 0.02 0.02) = 0.000% HN GLN 17 - HN GLN 90 25.94 +/- 0.55 0.000% * 0.0554% (0.18 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 496 (4.48, 8.62, 127.39 ppm): 6 chemical-shift based assignments, quality = 0.405, support = 5.23, residual support = 85.0: O HA GLN 90 - HN GLN 90 2.86 +/- 0.07 92.269% * 37.3157% (0.34 5.46 92.15) = 87.833% kept HA ALA 91 - HN GLN 90 4.37 +/- 0.27 7.720% * 61.7802% (0.87 3.56 33.20) = 12.167% kept HA ALA 110 - HN GLN 90 14.15 +/- 0.34 0.006% * 0.1795% (0.45 0.02 0.02) = 0.000% HA VAL 107 - HN GLN 90 16.81 +/- 0.43 0.002% * 0.3864% (0.97 0.02 0.02) = 0.000% HA TRP 27 - HN GLN 90 18.99 +/- 1.03 0.001% * 0.2590% (0.65 0.02 0.02) = 0.000% HA PHE 55 - HN GLN 90 18.38 +/- 1.19 0.001% * 0.0792% (0.20 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 497 (6.79, 7.39, 112.01 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 1.0, residual support = 92.1: O T HE22 GLN 90 - HE21 GLN 90 1.73 +/- 0.00 100.000% * 98.1366% (0.92 10.00 1.00 92.15) = 100.000% kept T HE22 GLN 32 - HE21 GLN 90 31.79 +/- 2.33 0.000% * 1.7760% (0.83 10.00 0.02 0.02) = 0.000% HE22 GLN 17 - HE21 GLN 90 30.48 +/- 1.61 0.000% * 0.0874% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 498 (7.38, 6.80, 112.00 ppm): 12 chemical-shift based assignments, quality = 0.764, support = 1.0, residual support = 92.1: O HE21 GLN 90 - HE22 GLN 90 1.73 +/- 0.00 99.862% * 94.3291% (0.76 1.00 92.15) = 99.999% kept HD1 TRP 49 - HE22 GLN 90 8.05 +/- 2.20 0.093% * 0.3809% (0.15 0.02 1.46) = 0.000% HD21 ASN 35 - HE22 GLN 32 7.27 +/- 1.21 0.044% * 0.6127% (0.25 0.02 7.96) = 0.000% HN ALA 57 - HE22 GLN 90 20.00 +/- 1.78 0.000% * 0.5496% (0.22 0.02 0.02) = 0.000% HD2 HIS 22 - HE22 GLN 90 20.57 +/- 1.85 0.000% * 0.6156% (0.25 0.02 0.02) = 0.000% HD2 HIS 22 - HE22 GLN 32 18.67 +/- 1.44 0.000% * 0.2362% (0.10 0.02 0.02) = 0.000% HD21 ASN 35 - HE22 GLN 90 31.28 +/- 1.98 0.000% * 1.5970% (0.65 0.02 0.02) = 0.000% HE21 GLN 90 - HE22 GLN 32 31.79 +/- 2.33 0.000% * 0.7238% (0.29 0.02 0.02) = 0.000% HE21 GLN 116 - HE22 GLN 90 30.04 +/- 1.27 0.000% * 0.4323% (0.18 0.02 0.02) = 0.000% HN ALA 57 - HE22 GLN 32 30.95 +/- 0.73 0.000% * 0.2109% (0.09 0.02 0.02) = 0.000% HD1 TRP 49 - HE22 GLN 32 32.93 +/- 1.27 0.000% * 0.1461% (0.06 0.02 0.02) = 0.000% HE21 GLN 116 - HE22 GLN 32 33.84 +/- 1.62 0.000% * 0.1659% (0.07 0.02 0.02) = 0.000% Distance limit 2.43 A violated in 0 structures by 0.00 A, kept. Peak 499 (8.62, 7.72, 122.85 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 6.79, residual support = 33.2: T HN GLN 90 - HN ALA 91 2.12 +/- 0.28 99.982% * 99.6698% (0.95 10.00 6.79 33.20) = 100.000% kept HN GLY 109 - HN ALA 91 10.11 +/- 0.50 0.010% * 0.0554% (0.53 1.00 0.02 0.02) = 0.000% HN SER 82 - HN ALA 91 13.02 +/- 0.35 0.002% * 0.0235% (0.22 1.00 0.02 0.02) = 0.000% T HN GLN 90 - HN TRP 27 18.43 +/- 1.07 0.000% * 0.1232% (0.12 10.00 0.02 0.02) = 0.000% HN SER 82 - HN TRP 27 11.52 +/- 0.53 0.005% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN ALA 91 22.69 +/- 1.39 0.000% * 0.1054% (1.00 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN TRP 27 19.27 +/- 1.03 0.000% * 0.0130% (0.12 1.00 0.02 0.02) = 0.000% HN GLY 109 - HN TRP 27 21.32 +/- 0.71 0.000% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 500 (5.58, 7.72, 122.85 ppm): 2 chemical-shift based assignments, quality = 0.135, support = 0.02, residual support = 29.7: HA LEU 73 - HN TRP 27 8.64 +/- 0.42 98.684% * 10.9973% (0.08 0.02 32.92) = 90.256% kept HA LEU 73 - HN ALA 91 17.88 +/- 0.83 1.316% * 89.0027% (0.65 0.02 0.02) = 9.744% kept Distance limit 4.27 A violated in 20 structures by 4.35 A, eliminated. Peak unassigned. Peak 501 (4.49, 7.72, 122.85 ppm): 10 chemical-shift based assignments, quality = 0.842, support = 3.49, residual support = 28.6: O HA ALA 91 - HN ALA 91 2.88 +/- 0.02 44.485% * 84.1132% (1.00 3.22 14.35) = 82.334% kept O HA TRP 27 - HN TRP 27 2.78 +/- 0.03 55.488% * 14.4685% (0.12 4.73 95.26) = 17.666% kept HA PRO 52 - HN ALA 91 11.80 +/- 2.03 0.017% * 0.1784% (0.34 0.02 0.02) = 0.000% HA VAL 107 - HN ALA 91 15.53 +/- 0.69 0.002% * 0.4947% (0.95 0.02 0.02) = 0.000% HA ALA 110 - HN ALA 91 12.39 +/- 0.29 0.007% * 0.0916% (0.18 0.02 0.02) = 0.000% HA TRP 27 - HN ALA 91 19.24 +/- 1.17 0.001% * 0.4947% (0.95 0.02 0.02) = 0.000% HA ALA 91 - HN TRP 27 19.41 +/- 1.33 0.001% * 0.0645% (0.12 0.02 0.02) = 0.000% HA VAL 107 - HN TRP 27 21.87 +/- 0.60 0.000% * 0.0611% (0.12 0.02 0.02) = 0.000% HA PRO 52 - HN TRP 27 24.76 +/- 0.60 0.000% * 0.0220% (0.04 0.02 0.02) = 0.000% HA ALA 110 - HN TRP 27 22.45 +/- 0.66 0.000% * 0.0113% (0.02 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 502 (7.73, 8.46, 118.59 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 3.55, residual support = 14.2: HN ALA 91 - HN MET 92 4.11 +/- 0.34 99.501% * 98.2284% (0.99 3.55 14.21) = 99.999% kept HD1 TRP 87 - HN MET 92 10.51 +/- 1.41 0.385% * 0.1552% (0.28 0.02 0.02) = 0.001% HE3 TRP 87 - HN MET 92 13.80 +/- 0.96 0.069% * 0.4052% (0.73 0.02 0.02) = 0.000% HN ALA 61 - HN MET 92 15.75 +/- 1.74 0.033% * 0.5385% (0.97 0.02 0.02) = 0.000% HN TRP 27 - HN MET 92 19.22 +/- 1.65 0.010% * 0.5005% (0.90 0.02 0.02) = 0.000% HN THR 39 - HN MET 92 26.68 +/- 1.05 0.001% * 0.1722% (0.31 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 503 (4.88, 8.46, 118.59 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 4.52, residual support = 63.9: O HA MET 92 - HN MET 92 2.83 +/- 0.04 99.643% * 96.4866% (0.25 4.52 63.86) = 99.998% kept HA PHE 45 - HN MET 92 8.13 +/- 1.52 0.356% * 0.4273% (0.25 0.02 0.02) = 0.002% HA VAL 41 - HN MET 92 19.98 +/- 0.87 0.001% * 1.3723% (0.80 0.02 0.02) = 0.000% HA HIS 122 - HN MET 92 23.90 +/- 0.55 0.000% * 1.7138% (1.00 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 504 (4.50, 8.46, 118.59 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 3.55, residual support = 14.2: O HA ALA 91 - HN MET 92 2.41 +/- 0.24 99.956% * 98.2746% (0.80 3.55 14.21) = 100.000% kept HA PRO 52 - HN MET 92 9.71 +/- 1.50 0.029% * 0.4747% (0.69 0.02 0.02) = 0.000% HA VAL 107 - HN MET 92 12.54 +/- 0.55 0.007% * 0.4470% (0.65 0.02 0.02) = 0.000% HA LYS+ 111 - HN MET 92 12.48 +/- 0.79 0.008% * 0.1368% (0.20 0.02 0.02) = 0.000% HA TRP 27 - HN MET 92 19.04 +/- 1.63 0.000% * 0.6669% (0.97 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 505 (8.75, 8.03, 115.19 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 3.3, residual support = 27.2: T HN PHE 45 - HN THR 94 3.02 +/- 0.31 96.662% * 99.8946% (0.95 10.00 3.30 27.21) = 99.996% kept HN ALA 110 - HN THR 94 5.54 +/- 0.37 3.338% * 0.1054% (1.00 1.00 0.02 0.02) = 0.004% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 506 (5.60, 8.03, 115.19 ppm): 1 chemical-shift based assignment, quality = 0.135, support = 0.02, residual support = 0.02: HA LYS+ 106 - HN THR 94 8.96 +/- 0.18 100.000% *100.0000% (0.14 0.02 0.02) = 100.000% kept Distance limit 4.20 A violated in 20 structures by 4.75 A, eliminated. Peak unassigned. Peak 507 (5.04, 8.03, 115.19 ppm): 2 chemical-shift based assignments, quality = 0.223, support = 4.09, residual support = 15.5: O HA PRO 93 - HN THR 94 2.16 +/- 0.01 99.964% * 99.5674% (0.22 4.09 15.46) = 100.000% kept HA ASP- 76 - HN THR 94 8.16 +/- 0.35 0.036% * 0.4326% (0.20 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 508 (4.91, 8.03, 115.19 ppm): 3 chemical-shift based assignments, quality = 0.979, support = 0.02, residual support = 0.02: HA MET 92 - HN THR 94 5.72 +/- 0.11 92.373% * 54.6147% (1.00 0.02 0.02) = 95.251% kept HA LYS+ 74 - HN THR 94 8.73 +/- 0.31 7.547% * 33.1992% (0.61 0.02 0.02) = 4.731% kept HA HIS 122 - HN THR 94 18.59 +/- 0.58 0.080% * 12.1862% (0.22 0.02 0.02) = 0.018% Distance limit 3.64 A violated in 20 structures by 2.01 A, eliminated. Peak unassigned. Peak 509 (9.56, 9.87, 125.46 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 2.0, residual support = 45.5: HN VAL 107 - HN PHE 95 3.20 +/- 0.21 99.986% * 99.0525% (0.97 2.00 45.55) = 100.000% kept HN GLY 51 - HN PHE 95 14.38 +/- 0.64 0.014% * 0.9475% (0.92 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 510 (7.01, 9.87, 125.46 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 3.87, residual support = 73.5: QD PHE 95 - HN PHE 95 3.42 +/- 0.36 99.739% * 99.3385% (0.87 3.87 73.54) = 99.999% kept HN ALA 47 - HN PHE 95 11.08 +/- 0.49 0.093% * 0.5138% (0.87 0.02 0.02) = 0.000% QE PHE 72 - HN PHE 95 10.36 +/- 0.94 0.168% * 0.1477% (0.25 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.03 A, kept. Peak 511 (5.96, 9.87, 125.46 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.33, residual support = 73.5: O HA PHE 95 - HN PHE 95 2.93 +/- 0.01 100.000% *100.0000% (1.00 4.33 73.54) = 100.000% kept Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 512 (4.94, 9.87, 125.46 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 3.16, residual support = 14.2: O HA THR 94 - HN PHE 95 2.23 +/- 0.04 99.967% * 99.0684% (0.65 3.16 14.20) = 100.000% kept HA LYS+ 74 - HN PHE 95 10.16 +/- 0.32 0.011% * 0.7400% (0.76 0.02 0.02) = 0.000% HA MET 92 - HN PHE 95 9.13 +/- 0.14 0.021% * 0.1916% (0.20 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 513 (5.96, 9.32, 123.66 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 4.0, residual support = 12.0: O HA PHE 95 - HN MET 96 2.26 +/- 0.02 100.000% *100.0000% (0.95 4.00 11.99) = 100.000% kept Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 514 (5.31, 9.32, 123.66 ppm): 2 chemical-shift based assignments, quality = 0.938, support = 4.09, residual support = 115.5: O HA MET 96 - HN MET 96 2.92 +/- 0.00 99.707% * 99.9026% (0.94 4.09 115.54) = 100.000% kept HA PHE 72 - HN MET 96 7.73 +/- 0.23 0.293% * 0.0974% (0.19 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 515 (7.80, 8.40, 123.79 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 4.62, residual support = 59.7: T HN ASP- 105 - HN PHE 97 3.52 +/- 0.18 99.998% * 99.9802% (1.00 10.00 4.62 59.66) = 100.000% kept HN ALA 88 - HN PHE 97 20.97 +/- 0.41 0.002% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 516 (7.12, 8.40, 123.79 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.09, residual support = 62.6: QD PHE 97 - HN PHE 97 2.97 +/- 0.61 99.997% * 98.9921% (0.80 4.09 62.56) = 100.000% kept HZ3 TRP 87 - HN PHE 97 18.62 +/- 0.83 0.002% * 0.5241% (0.87 0.02 0.02) = 0.000% HE3 TRP 49 - HN PHE 97 22.11 +/- 0.87 0.001% * 0.4838% (0.80 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 1 structures by 0.04 A, kept. Peak 517 (5.62, 8.40, 123.79 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.01, residual support = 10.5: HA LYS+ 106 - HN PHE 97 3.18 +/- 0.27 100.000% *100.0000% (0.98 3.01 10.52) = 100.000% kept Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 518 (5.31, 8.40, 123.79 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 6.07, residual support = 45.7: O HA MET 96 - HN PHE 97 2.23 +/- 0.02 99.984% * 99.9343% (0.99 6.07 45.73) = 100.000% kept HA PHE 72 - HN PHE 97 9.58 +/- 0.22 0.016% * 0.0657% (0.20 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 519 (9.01, 9.69, 125.68 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 5.52, residual support = 19.0: T HN VAL 41 - HN LEU 98 3.16 +/- 0.19 100.000% *100.0000% (0.69 10.00 5.52 19.00) = 100.000% kept Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 520 (5.50, 9.69, 125.68 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 5.21, residual support = 82.5: O HA LEU 98 - HN LEU 98 2.92 +/- 0.01 100.000% *100.0000% (0.80 5.21 82.53) = 100.000% kept Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 521 (5.36, 9.69, 125.68 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.52, residual support = 11.2: O HA PHE 97 - HN LEU 98 2.19 +/- 0.00 100.000% *100.0000% (0.98 3.52 11.18) = 100.000% kept Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 522 (4.42, 9.69, 125.68 ppm): 8 chemical-shift based assignments, quality = 0.476, support = 1.2, residual support = 3.72: HA VAL 42 - HN LEU 98 3.52 +/- 0.25 83.176% * 25.2995% (0.45 0.83 0.51) = 64.936% kept HA LEU 40 - HN LEU 98 4.71 +/- 0.24 16.761% * 67.7861% (0.53 1.89 9.68) = 35.061% kept HA SER 37 - HN LEU 98 14.05 +/- 0.52 0.022% * 1.3186% (0.97 0.02 0.02) = 0.001% HA GLN 17 - HN LEU 98 15.00 +/- 0.41 0.014% * 1.3186% (0.97 0.02 0.02) = 0.001% HA THR 46 - HN LEU 98 16.48 +/- 0.28 0.008% * 1.3542% (0.99 0.02 0.02) = 0.000% HA GLU- 15 - HN LEU 98 15.80 +/- 1.02 0.011% * 0.9922% (0.73 0.02 0.02) = 0.000% HA PRO 58 - HN LEU 98 17.33 +/- 0.44 0.006% * 0.9385% (0.69 0.02 0.02) = 0.000% HA SER 13 - HN LEU 98 21.23 +/- 1.14 0.002% * 0.9922% (0.73 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 523 (7.77, 8.33, 118.17 ppm): 10 chemical-shift based assignments, quality = 0.916, support = 0.691, residual support = 1.13: HN LYS+ 102 - HN LYS+ 99 3.21 +/- 0.25 95.468% * 50.0798% (0.95 0.60 1.18) = 96.152% kept HN ASP- 105 - HN LYS+ 99 5.57 +/- 0.20 4.084% * 46.7964% (0.18 3.02 0.02) = 3.844% kept HN THR 39 - HN LYS+ 99 9.23 +/- 0.40 0.181% * 0.6642% (0.38 0.02 0.02) = 0.002% HN GLU- 36 - HN LYS+ 99 12.84 +/- 0.65 0.026% * 1.4171% (0.80 0.02 0.02) = 0.001% HN GLU- 36 - HN GLN 30 9.17 +/- 0.29 0.188% * 0.0931% (0.05 0.02 0.02) = 0.000% HN THR 39 - HN GLN 30 12.08 +/- 0.50 0.037% * 0.0436% (0.02 0.02 0.02) = 0.000% HD1 TRP 87 - HN LYS+ 99 21.20 +/- 0.53 0.001% * 0.7276% (0.41 0.02 0.02) = 0.000% HN LYS+ 102 - HN GLN 30 16.04 +/- 1.22 0.007% * 0.1100% (0.06 0.02 0.02) = 0.000% HD1 TRP 87 - HN GLN 30 17.07 +/- 1.44 0.005% * 0.0478% (0.03 0.02 0.02) = 0.000% HN ASP- 105 - HN GLN 30 18.59 +/- 0.78 0.003% * 0.0204% (0.01 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.02 A, kept. Peak 524 (5.51, 8.33, 118.17 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 3.86, residual support = 14.8: O HA LEU 98 - HN LYS+ 99 2.20 +/- 0.02 99.999% * 99.9659% (0.99 3.86 14.85) = 100.000% kept HA LEU 98 - HN GLN 30 15.52 +/- 0.83 0.001% * 0.0341% (0.07 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 525 (4.37, 8.33, 118.17 ppm): 14 chemical-shift based assignments, quality = 0.801, support = 4.98, residual support = 175.6: O HA LYS+ 99 - HN LYS+ 99 2.92 +/- 0.01 99.857% * 98.1406% (0.80 4.98 175.63) = 100.000% kept HA ASN 35 - HN LYS+ 99 9.89 +/- 0.88 0.077% * 0.3181% (0.65 0.02 0.02) = 0.000% HA LEU 123 - HN LYS+ 99 14.32 +/- 0.85 0.008% * 0.2394% (0.49 0.02 0.02) = 0.000% HA ASN 35 - HN GLN 30 10.55 +/- 0.22 0.045% * 0.0209% (0.04 0.02 0.02) = 0.000% HA PHE 59 - HN LYS+ 99 17.21 +/- 0.49 0.002% * 0.2983% (0.61 0.02 0.02) = 0.000% HA ASP- 113 - HN LYS+ 99 20.74 +/- 0.34 0.001% * 0.4906% (1.00 0.02 0.02) = 0.000% HA ILE 56 - HN LYS+ 99 19.69 +/- 0.34 0.001% * 0.2983% (0.61 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLN 30 14.72 +/- 0.70 0.006% * 0.0259% (0.05 0.02 0.02) = 0.000% HA TRP 87 - HN LYS+ 99 24.49 +/- 0.74 0.000% * 0.0759% (0.15 0.02 0.02) = 0.000% HA PHE 59 - HN GLN 30 22.04 +/- 0.79 0.001% * 0.0196% (0.04 0.02 0.02) = 0.000% HA ILE 56 - HN GLN 30 23.03 +/- 0.65 0.000% * 0.0196% (0.04 0.02 0.02) = 0.000% HA LEU 123 - HN GLN 30 24.65 +/- 0.74 0.000% * 0.0157% (0.03 0.02 0.02) = 0.000% HA TRP 87 - HN GLN 30 21.28 +/- 1.59 0.001% * 0.0050% (0.01 0.02 0.02) = 0.000% HA ASP- 113 - HN GLN 30 29.70 +/- 0.64 0.000% * 0.0322% (0.07 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 526 (8.85, 10.11, 128.03 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.61, residual support = 14.9: T HN GLY 101 - HN GLU- 100 2.72 +/- 0.27 93.635% * 99.9864% (1.00 10.00 3.61 14.95) = 99.999% kept HN LEU 40 - HN GLU- 100 4.52 +/- 0.56 6.365% * 0.0136% (0.14 1.00 0.02 0.02) = 0.001% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 527 (4.37, 10.11, 128.03 ppm): 7 chemical-shift based assignments, quality = 0.991, support = 6.83, residual support = 40.3: O HA LYS+ 99 - HN GLU- 100 2.18 +/- 0.01 67.921% * 98.8251% (0.99 6.83 40.34) = 99.972% kept HA LEU 40 - HN GLU- 100 2.72 +/- 0.76 31.889% * 0.0578% (0.20 0.02 0.02) = 0.027% HA ASN 35 - HN GLU- 100 6.42 +/- 0.96 0.189% * 0.2695% (0.92 0.02 0.02) = 0.001% HA LEU 123 - HN GLU- 100 15.24 +/- 1.03 0.001% * 0.2338% (0.80 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 100 21.79 +/- 0.60 0.000% * 0.2619% (0.90 0.02 0.02) = 0.000% HA PHE 59 - HN GLU- 100 18.90 +/- 0.77 0.000% * 0.0901% (0.31 0.02 0.02) = 0.000% HA ASP- 113 - HN GLU- 100 23.88 +/- 0.41 0.000% * 0.2619% (0.90 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 529 (7.77, 8.85, 104.25 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.13, residual support = 12.5: HN LYS+ 102 - HN GLY 101 2.26 +/- 0.28 99.849% * 98.8238% (0.95 3.13 12.52) = 100.000% kept HN THR 39 - HN GLY 101 7.37 +/- 0.48 0.098% * 0.2505% (0.38 0.02 0.02) = 0.000% HN GLU- 36 - HN GLY 101 9.90 +/- 0.77 0.017% * 0.5344% (0.80 0.02 0.02) = 0.000% HN ASP- 105 - HN GLY 101 8.71 +/- 0.35 0.036% * 0.1169% (0.18 0.02 0.02) = 0.000% HD1 TRP 87 - HN GLY 101 21.12 +/- 0.88 0.000% * 0.2744% (0.41 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 530 (8.33, 7.76, 120.90 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 0.598, residual support = 1.18: HN LYS+ 99 - HN LYS+ 102 3.21 +/- 0.25 99.725% * 92.4844% (0.98 0.60 1.18) = 99.995% kept HE1 HIS 122 - HN LYS+ 102 12.24 +/- 3.59 0.138% * 2.9837% (0.95 0.02 0.02) = 0.004% HN ASN 35 - HN LYS+ 102 10.38 +/- 1.22 0.129% * 0.4867% (0.15 0.02 0.02) = 0.001% HN GLN 30 - HN LYS+ 102 16.04 +/- 1.22 0.008% * 0.7865% (0.25 0.02 0.02) = 0.000% HN GLU- 14 - HN LYS+ 102 23.12 +/- 1.65 0.001% * 2.6346% (0.84 0.02 0.02) = 0.000% HN ASP- 86 - HN LYS+ 102 25.49 +/- 1.04 0.000% * 0.6242% (0.20 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.01 A, kept. Peak 531 (8.85, 7.76, 120.90 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.13, residual support = 12.5: T HN GLY 101 - HN LYS+ 102 2.26 +/- 0.28 99.964% * 99.9864% (1.00 10.00 3.13 12.52) = 100.000% kept HN LEU 40 - HN LYS+ 102 8.65 +/- 0.49 0.036% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 532 (10.10, 8.85, 104.25 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 3.61, residual support = 14.9: T HN GLU- 100 - HN GLY 101 2.72 +/- 0.27 100.000% *100.0000% (0.80 10.00 3.61 14.95) = 100.000% kept Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 533 (4.37, 8.85, 104.25 ppm): 7 chemical-shift based assignments, quality = 0.99, support = 1.43, residual support = 1.43: HA LYS+ 99 - HN GLY 101 3.48 +/- 0.31 80.037% * 94.6250% (0.99 1.43 1.43) = 99.909% kept HA LEU 40 - HN GLY 101 4.61 +/- 0.71 18.291% * 0.2643% (0.20 0.02 0.02) = 0.064% HA ASN 35 - HN GLY 101 6.84 +/- 0.84 1.658% * 1.2330% (0.92 0.02 0.02) = 0.027% HA LEU 123 - HN GLY 101 16.88 +/- 0.91 0.008% * 1.0695% (0.80 0.02 0.02) = 0.000% HA ILE 56 - HN GLY 101 21.99 +/- 0.73 0.001% * 1.1979% (0.90 0.02 0.02) = 0.000% HA PHE 59 - HN GLY 101 19.63 +/- 0.82 0.003% * 0.4123% (0.31 0.02 0.02) = 0.000% HA ASP- 113 - HN GLY 101 23.92 +/- 0.49 0.001% * 1.1979% (0.90 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.01 A, kept. Peak 534 (4.14, 8.85, 104.25 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 2.86, residual support = 15.4: O HA1 GLY 101 - HN GLY 101 2.47 +/- 0.11 99.874% * 96.7495% (1.00 2.86 15.44) = 99.999% kept HA ALA 34 - HN GLY 101 8.26 +/- 1.42 0.118% * 0.6546% (0.97 0.02 0.02) = 0.001% HA ASN 28 - HN GLY 101 12.97 +/- 1.04 0.005% * 0.5666% (0.84 0.02 0.02) = 0.000% HA LEU 115 - HN GLY 101 18.12 +/- 0.57 0.001% * 0.5884% (0.87 0.02 0.02) = 0.000% HA THR 26 - HN GLY 101 18.44 +/- 1.07 0.001% * 0.4388% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HN GLY 101 19.78 +/- 0.49 0.000% * 0.6417% (0.95 0.02 0.02) = 0.000% HA ALA 124 - HN GLY 101 19.09 +/- 0.73 0.001% * 0.1510% (0.22 0.02 0.02) = 0.000% HA ARG+ 54 - HN GLY 101 26.54 +/- 0.88 0.000% * 0.2094% (0.31 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 535 (9.36, 8.62, 122.05 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 6.77, residual support = 39.0: HN LEU 104 - HN ILE 103 4.51 +/- 0.04 99.955% * 99.4084% (0.49 6.77 38.98) = 100.000% kept HN PHE 72 - HN ILE 103 16.28 +/- 0.35 0.045% * 0.5916% (0.98 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.19 A, kept. Peak 536 (4.60, 8.62, 122.05 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 5.98, residual support = 22.4: O HA LYS+ 102 - HN ILE 103 2.21 +/- 0.06 99.999% * 99.2660% (0.97 5.98 22.36) = 100.000% kept HA CYS 21 - HN ILE 103 21.07 +/- 0.88 0.000% * 0.2365% (0.69 0.02 0.02) = 0.000% HA1 GLY 109 - HN ILE 103 19.06 +/- 0.45 0.000% * 0.1174% (0.34 0.02 0.02) = 0.000% HA ALA 20 - HN ILE 103 20.93 +/- 0.75 0.000% * 0.1063% (0.31 0.02 0.02) = 0.000% HA CYS 50 - HN ILE 103 25.41 +/- 0.84 0.000% * 0.1063% (0.31 0.02 0.02) = 0.000% HA TRP 49 - HN ILE 103 29.59 +/- 0.37 0.000% * 0.1676% (0.49 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 537 (4.28, 8.62, 122.05 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 7.03, residual support = 138.4: O HA ILE 103 - HN ILE 103 2.81 +/- 0.02 99.977% * 98.0117% (0.98 7.03 138.44) = 100.000% kept HA THR 39 - HN ILE 103 12.23 +/- 0.38 0.015% * 0.2375% (0.84 0.02 0.02) = 0.000% HA ASP- 44 - HN ILE 103 14.15 +/- 0.43 0.006% * 0.2466% (0.87 0.02 0.02) = 0.000% HB THR 77 - HN ILE 103 22.50 +/- 0.48 0.000% * 0.2625% (0.92 0.02 0.02) = 0.000% HA ALA 57 - HN ILE 103 21.65 +/- 0.55 0.000% * 0.1169% (0.41 0.02 0.02) = 0.000% HA GLU- 79 - HN ILE 103 25.93 +/- 1.44 0.000% * 0.2550% (0.90 0.02 0.02) = 0.000% HA SER 85 - HN ILE 103 25.97 +/- 0.80 0.000% * 0.2625% (0.92 0.02 0.02) = 0.000% HA1 GLY 51 - HN ILE 103 28.42 +/- 0.55 0.000% * 0.2065% (0.73 0.02 0.02) = 0.000% HA MET 11 - HN ILE 103 30.45 +/- 2.28 0.000% * 0.2375% (0.84 0.02 0.02) = 0.000% HA ASP- 86 - HN ILE 103 23.74 +/- 1.17 0.000% * 0.0563% (0.20 0.02 0.02) = 0.000% HA GLU- 14 - HN ILE 103 26.12 +/- 1.19 0.000% * 0.0439% (0.15 0.02 0.02) = 0.000% HA ALA 12 - HN ILE 103 29.75 +/- 1.87 0.000% * 0.0633% (0.22 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 538 (7.80, 9.38, 128.74 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 7.36, residual support = 36.3: T HN ASP- 105 - HN LEU 104 2.26 +/- 0.09 100.000% * 99.9802% (1.00 10.00 7.36 36.29) = 100.000% kept HN ALA 88 - HN LEU 104 24.70 +/- 0.64 0.000% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 539 (5.50, 9.38, 128.74 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 2.92, residual support = 6.25: HA LEU 98 - HN LEU 104 2.32 +/- 0.21 100.000% *100.0000% (0.80 2.92 6.25) = 100.000% kept Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 540 (4.29, 9.38, 128.74 ppm): 12 chemical-shift based assignments, quality = 0.946, support = 6.91, residual support = 39.0: O HA ILE 103 - HN LEU 104 2.18 +/- 0.01 99.989% * 97.9008% (0.95 6.91 38.98) = 100.000% kept HA ASP- 44 - HN LEU 104 11.94 +/- 0.30 0.004% * 0.2995% (1.00 0.02 0.02) = 0.000% HA THR 39 - HN LEU 104 10.98 +/- 0.32 0.006% * 0.1576% (0.53 0.02 0.02) = 0.000% HB THR 77 - HN LEU 104 21.72 +/- 0.44 0.000% * 0.2968% (0.99 0.02 0.02) = 0.000% HA ALA 57 - HN LEU 104 18.32 +/- 0.52 0.000% * 0.0525% (0.18 0.02 0.02) = 0.000% HA SER 85 - HN LEU 104 26.51 +/- 0.63 0.000% * 0.2968% (0.99 0.02 0.02) = 0.000% HA GLU- 79 - HN LEU 104 24.97 +/- 1.08 0.000% * 0.1817% (0.61 0.02 0.02) = 0.000% HA GLU- 14 - HN LEU 104 23.67 +/- 1.04 0.000% * 0.1124% (0.38 0.02 0.02) = 0.000% HA MET 11 - HN LEU 104 28.92 +/- 2.06 0.000% * 0.2988% (1.00 0.02 0.02) = 0.000% HA ASP- 86 - HN LEU 104 24.97 +/- 0.96 0.000% * 0.1343% (0.45 0.02 0.02) = 0.000% HA1 GLY 51 - HN LEU 104 25.99 +/- 0.43 0.000% * 0.1231% (0.41 0.02 0.02) = 0.000% HA ALA 12 - HN LEU 104 27.80 +/- 1.60 0.000% * 0.1458% (0.49 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 541 (8.39, 7.80, 116.22 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 4.62, residual support = 59.7: T HN PHE 97 - HN ASP- 105 3.52 +/- 0.18 99.931% * 99.7623% (0.73 10.00 4.62 59.66) = 100.000% kept HN LEU 115 - HN ASP- 105 12.43 +/- 0.31 0.055% * 0.0998% (0.73 1.00 0.02 0.02) = 0.000% HN ASN 35 - HN ASP- 105 15.66 +/- 0.68 0.014% * 0.0382% (0.28 1.00 0.02 0.02) = 0.000% HN ALA 12 - HN ASP- 105 28.78 +/- 1.77 0.000% * 0.0998% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.01 A, kept. Peak 542 (9.39, 7.80, 116.22 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 7.36, residual support = 36.3: T HN LEU 104 - HN ASP- 105 2.26 +/- 0.09 99.998% * 99.9822% (0.87 10.00 7.36 36.29) = 100.000% kept HN PHE 72 - HN ASP- 105 14.16 +/- 0.32 0.002% * 0.0178% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 543 (5.63, 8.97, 118.18 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 5.19, residual support = 134.2: O HA LYS+ 106 - HN LYS+ 106 2.87 +/- 0.01 100.000% *100.0000% (0.95 5.19 134.24) = 100.000% kept Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 544 (4.80, 8.97, 118.18 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 3.48, residual support = 20.2: O HA ASP- 105 - HN LYS+ 106 2.66 +/- 0.09 99.999% * 98.2511% (0.92 3.48 20.18) = 100.000% kept HA LEU 80 - HN LYS+ 106 23.73 +/- 0.60 0.000% * 0.5787% (0.95 0.02 0.02) = 0.000% HB THR 23 - HN LYS+ 106 25.30 +/- 0.63 0.000% * 0.6104% (1.00 0.02 0.02) = 0.000% HA THR 23 - HN LYS+ 106 23.63 +/- 0.58 0.000% * 0.3710% (0.61 0.02 0.02) = 0.000% HA ASP- 78 - HN LYS+ 106 23.18 +/- 0.39 0.000% * 0.1888% (0.31 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 545 (4.80, 7.80, 116.22 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 4.36, residual support = 39.8: O HA ASP- 105 - HN ASP- 105 2.81 +/- 0.05 99.999% * 98.6000% (0.92 4.36 39.80) = 100.000% kept HA LEU 80 - HN ASP- 105 23.74 +/- 0.64 0.000% * 0.4632% (0.95 0.02 0.02) = 0.000% HB THR 23 - HN ASP- 105 24.05 +/- 0.63 0.000% * 0.4886% (1.00 0.02 0.02) = 0.000% HA THR 23 - HN ASP- 105 22.76 +/- 0.57 0.000% * 0.2970% (0.61 0.02 0.02) = 0.000% HA ASP- 78 - HN ASP- 105 24.28 +/- 0.49 0.000% * 0.1511% (0.31 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 546 (4.29, 7.80, 116.22 ppm): 12 chemical-shift based assignments, quality = 0.466, support = 5.01, residual support = 23.7: O HA LEU 104 - HN ASP- 105 3.58 +/- 0.02 55.706% * 51.7332% (0.34 6.43 36.29) = 58.999% kept HA ILE 103 - HN ASP- 105 3.72 +/- 0.11 44.193% * 45.3174% (0.65 2.97 5.48) = 41.001% kept HA ASP- 44 - HN ASP- 105 10.98 +/- 0.31 0.068% * 0.3943% (0.84 0.02 0.02) = 0.001% HA THR 39 - HN ASP- 105 12.76 +/- 0.27 0.027% * 0.1051% (0.22 0.02 0.02) = 0.000% HB THR 77 - HN ASP- 105 20.78 +/- 0.37 0.001% * 0.3607% (0.76 0.02 0.02) = 0.000% HA GLU- 14 - HN ASP- 105 24.32 +/- 1.04 0.001% * 0.3428% (0.73 0.02 0.02) = 0.000% HA ASP- 86 - HN ASP- 105 24.70 +/- 1.02 0.001% * 0.3780% (0.80 0.02 0.02) = 0.000% HA SER 85 - HN ASP- 105 25.94 +/- 0.62 0.000% * 0.3607% (0.76 0.02 0.02) = 0.000% HA ALA 12 - HN ASP- 105 28.76 +/- 1.51 0.000% * 0.3943% (0.84 0.02 0.02) = 0.000% HA GLU- 79 - HN ASP- 105 24.51 +/- 0.95 0.001% * 0.1312% (0.28 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 105 30.12 +/- 2.00 0.000% * 0.4095% (0.87 0.02 0.02) = 0.000% HA1 GLY 51 - HN ASP- 105 24.28 +/- 0.46 0.001% * 0.0728% (0.15 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 547 (7.14, 9.57, 125.50 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 1.5, residual support = 2.48: QD PHE 97 - HN VAL 107 4.13 +/- 0.31 99.976% * 98.5222% (0.87 1.50 2.48) = 100.000% kept HZ3 TRP 87 - HN VAL 107 19.50 +/- 1.17 0.010% * 1.2126% (0.80 0.02 0.02) = 0.000% HE3 TRP 49 - HN VAL 107 18.60 +/- 0.93 0.013% * 0.2652% (0.18 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.04 A, kept. Peak 548 (5.62, 9.57, 125.50 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 4.28, residual support = 25.3: O HA LYS+ 106 - HN VAL 107 2.19 +/- 0.02 100.000% *100.0000% (0.98 4.28 25.34) = 100.000% kept Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 549 (4.49, 9.57, 125.50 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.66, residual support = 55.0: O HA VAL 107 - HN VAL 107 2.93 +/- 0.00 99.702% * 98.5976% (0.95 3.66 55.05) = 100.000% kept HA ALA 110 - HN VAL 107 7.83 +/- 0.27 0.283% * 0.0998% (0.18 0.02 0.02) = 0.000% HA ALA 91 - HN VAL 107 14.59 +/- 0.22 0.007% * 0.5688% (1.00 0.02 0.02) = 0.000% HA PRO 52 - HN VAL 107 14.51 +/- 0.30 0.007% * 0.1945% (0.34 0.02 0.02) = 0.000% HA TRP 27 - HN VAL 107 17.46 +/- 0.61 0.002% * 0.5393% (0.95 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 550 (7.14, 7.80, 116.22 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 5.81, residual support = 59.7: QD PHE 97 - HN ASP- 105 3.74 +/- 0.38 99.995% * 99.6145% (0.87 5.81 59.66) = 100.000% kept HZ3 TRP 87 - HN ASP- 105 21.24 +/- 1.18 0.004% * 0.3163% (0.80 0.02 0.02) = 0.000% HE3 TRP 49 - HN ASP- 105 24.92 +/- 0.91 0.001% * 0.0692% (0.18 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 551 (4.93, 8.60, 114.88 ppm): 3 chemical-shift based assignments, quality = 0.26, support = 0.02, residual support = 0.02: HA THR 94 - HN GLY 109 3.33 +/- 0.25 97.014% * 19.2756% (0.26 0.02 0.02) = 96.077% kept HA MET 92 - HN GLY 109 6.06 +/- 0.24 2.961% * 25.3346% (0.34 0.02 0.02) = 3.855% kept HA LYS+ 74 - HN GLY 109 13.36 +/- 0.54 0.024% * 55.3898% (0.74 0.02 0.02) = 0.069% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 552 (4.58, 8.60, 114.88 ppm): 7 chemical-shift based assignments, quality = 0.562, support = 2.24, residual support = 8.65: O HA1 GLY 109 - HN GLY 109 2.39 +/- 0.18 42.703% * 62.8533% (0.73 2.07 9.44) = 57.255% kept O HA VAL 108 - HN GLY 109 2.26 +/- 0.02 57.288% * 34.9784% (0.34 2.48 7.59) = 42.745% kept HA CYS 50 - HN GLY 109 10.82 +/- 0.87 0.005% * 0.6175% (0.74 0.02 0.02) = 0.000% HA ALA 47 - HN GLY 109 11.84 +/- 0.45 0.003% * 0.3567% (0.43 0.02 0.02) = 0.000% HA TRP 49 - HN GLY 109 15.39 +/- 0.80 0.001% * 0.5465% (0.65 0.02 0.02) = 0.000% HA CYS 21 - HN GLY 109 20.27 +/- 0.49 0.000% * 0.4328% (0.52 0.02 0.02) = 0.000% HA LYS+ 102 - HN GLY 109 19.23 +/- 0.35 0.000% * 0.2149% (0.26 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 553 (7.59, 8.75, 122.21 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 3.04, residual support = 9.12: HN LYS+ 111 - HN ALA 110 3.08 +/- 0.18 99.152% * 97.3099% (0.90 3.04 9.12) = 99.994% kept HN ILE 56 - HN ALA 110 7.09 +/- 0.60 0.825% * 0.6993% (0.98 0.02 6.28) = 0.006% HN LEU 63 - HN ALA 110 13.17 +/- 0.33 0.017% * 0.6586% (0.92 0.02 0.02) = 0.000% HN ALA 84 - HN ALA 110 17.97 +/- 0.60 0.003% * 0.6398% (0.90 0.02 0.02) = 0.000% HZ2 TRP 87 - HN ALA 110 19.08 +/- 1.39 0.002% * 0.1249% (0.18 0.02 0.02) = 0.000% HD21 ASN 28 - HN ALA 110 21.53 +/- 0.84 0.001% * 0.2202% (0.31 0.02 0.02) = 0.000% HE21 GLN 32 - HN ALA 110 28.94 +/- 1.23 0.000% * 0.3473% (0.49 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 554 (4.57, 8.75, 122.21 ppm): 6 chemical-shift based assignments, quality = 0.714, support = 1.83, residual support = 4.84: O HA1 GLY 109 - HN ALA 110 3.09 +/- 0.17 65.447% * 61.3442% (0.69 2.07 6.28) = 76.145% kept HA VAL 108 - HN ALA 110 3.45 +/- 0.10 34.454% * 36.5045% (0.80 1.06 0.25) = 23.854% kept HA CYS 50 - HN ALA 110 10.02 +/- 0.78 0.067% * 0.6273% (0.73 0.02 0.02) = 0.001% HA ALA 47 - HN ALA 110 11.69 +/- 0.48 0.024% * 0.7748% (0.90 0.02 0.02) = 0.000% HA TRP 49 - HN ALA 110 14.62 +/- 0.76 0.007% * 0.4545% (0.53 0.02 0.02) = 0.000% HA CYS 21 - HN ALA 110 20.33 +/- 0.56 0.001% * 0.2947% (0.34 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 555 (4.49, 8.75, 122.21 ppm): 5 chemical-shift based assignments, quality = 0.175, support = 2.74, residual support = 9.58: O HA ALA 110 - HN ALA 110 2.26 +/- 0.01 99.702% * 88.1192% (0.18 2.74 9.58) = 99.990% kept HA VAL 107 - HN ALA 110 6.23 +/- 0.16 0.229% * 3.4786% (0.95 0.02 0.02) = 0.009% HA PRO 52 - HN ALA 110 7.92 +/- 0.32 0.055% * 1.2544% (0.34 0.02 0.02) = 0.001% HA ALA 91 - HN ALA 110 10.00 +/- 0.28 0.014% * 3.6692% (1.00 0.02 0.02) = 0.001% HA TRP 27 - HN ALA 110 20.74 +/- 0.67 0.000% * 3.4786% (0.95 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 556 (8.49, 7.58, 125.75 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 5.45, residual support = 26.8: T HN LYS+ 112 - HN LYS+ 111 4.19 +/- 0.09 99.855% * 99.8172% (0.99 10.00 5.45 26.79) = 100.000% kept HN THR 46 - HN LYS+ 111 13.20 +/- 0.65 0.108% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% HN LYS+ 74 - HN LYS+ 111 17.82 +/- 0.59 0.017% * 0.0570% (0.57 1.00 0.02 0.02) = 0.000% HN ASP- 78 - HN LYS+ 111 17.52 +/- 0.55 0.019% * 0.0155% (0.15 1.00 0.02 0.02) = 0.000% HN MET 11 - HN LYS+ 111 37.79 +/- 2.27 0.000% * 0.0903% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.22 A, kept. Peak 557 (8.75, 7.58, 125.75 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.04, residual support = 9.12: T HN ALA 110 - HN LYS+ 111 3.08 +/- 0.18 99.917% * 99.9053% (1.00 10.00 3.04 9.12) = 100.000% kept HN PHE 45 - HN LYS+ 111 10.18 +/- 0.44 0.083% * 0.0947% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 558 (6.86, 7.58, 125.75 ppm): 3 chemical-shift based assignments, quality = 0.88, support = 0.02, residual support = 0.02: QD PHE 45 - HN LYS+ 111 10.78 +/- 0.31 60.948% * 58.2608% (1.00 0.02 0.02) = 81.315% kept HD2 HIS 122 - HN LYS+ 111 13.01 +/- 0.47 20.009% * 21.8659% (0.38 0.02 0.02) = 10.019% kept HE22 GLN 116 - HN LYS+ 111 13.13 +/- 0.44 19.043% * 19.8732% (0.34 0.02 0.02) = 8.666% kept Distance limit 4.33 A violated in 20 structures by 5.59 A, eliminated. Peak unassigned. Peak 559 (4.48, 7.58, 125.75 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 3.04, residual support = 9.11: O HA ALA 110 - HN LYS+ 111 2.80 +/- 0.19 97.196% * 95.7604% (0.45 3.04 9.12) = 99.960% kept HA VAL 107 - HN LYS+ 111 5.17 +/- 0.21 2.732% * 1.3555% (0.97 0.02 0.02) = 0.040% HA PHE 55 - HN LYS+ 111 9.85 +/- 0.65 0.057% * 0.2780% (0.20 0.02 0.02) = 0.000% HA ALA 91 - HN LYS+ 111 12.82 +/- 0.31 0.011% * 1.2184% (0.87 0.02 0.02) = 0.000% HA GLN 90 - HN LYS+ 111 16.44 +/- 0.90 0.003% * 0.4791% (0.34 0.02 0.02) = 0.000% HA TRP 27 - HN LYS+ 111 22.63 +/- 0.68 0.000% * 0.9086% (0.65 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.04 A, kept. Peak 560 (4.54, 8.49, 124.18 ppm): 3 chemical-shift based assignments, quality = 0.526, support = 7.22, residual support = 26.8: O HA LYS+ 111 - HN LYS+ 112 2.25 +/- 0.03 99.974% * 99.4684% (0.53 7.22 26.79) = 100.000% kept HA VAL 108 - HN LYS+ 112 8.95 +/- 0.18 0.026% * 0.2967% (0.57 0.02 0.02) = 0.000% HA ALA 47 - HN LYS+ 112 16.65 +/- 0.61 0.001% * 0.2349% (0.45 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 561 (8.17, 8.43, 117.70 ppm): 5 chemical-shift based assignments, quality = 0.806, support = 3.84, residual support = 20.2: T HN GLU- 114 - HN ASP- 113 2.46 +/- 0.09 97.807% * 99.7300% (0.81 10.00 3.84 20.18) = 99.998% kept HN GLN 116 - HN ASP- 113 4.71 +/- 0.15 2.062% * 0.0946% (0.76 1.00 0.02 1.50) = 0.002% HN THR 118 - HN ASP- 113 7.56 +/- 0.25 0.122% * 0.0682% (0.55 1.00 0.02 0.02) = 0.000% HN PHE 60 - HN ASP- 113 11.69 +/- 0.20 0.009% * 0.0433% (0.35 1.00 0.02 0.02) = 0.000% HN LEU 71 - HN ASP- 113 23.09 +/- 0.29 0.000% * 0.0639% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 562 (8.43, 8.16, 121.97 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 3.84, residual support = 20.2: T HN ASP- 113 - HN GLU- 114 2.46 +/- 0.09 100.000% *100.0000% (1.00 10.00 3.84 20.18) = 100.000% kept Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 563 (4.15, 8.16, 121.97 ppm): 7 chemical-shift based assignments, quality = 0.956, support = 3.65, residual support = 37.8: O HA GLU- 114 - HN GLU- 114 2.81 +/- 0.02 97.113% * 58.2961% (0.97 3.63 38.23) = 97.984% kept HA LEU 115 - HN GLU- 114 5.07 +/- 0.07 2.869% * 40.6068% (0.53 4.64 17.29) = 2.016% kept HA CYS 53 - HN GLU- 114 11.89 +/- 0.40 0.018% * 0.1027% (0.31 0.02 0.02) = 0.000% HA1 GLY 101 - HN GLU- 114 22.49 +/- 0.62 0.000% * 0.2888% (0.87 0.02 0.02) = 0.000% HA ALA 34 - HN GLU- 114 25.44 +/- 0.33 0.000% * 0.2287% (0.69 0.02 0.02) = 0.000% HA ASN 28 - HN GLU- 114 26.86 +/- 0.72 0.000% * 0.1620% (0.49 0.02 0.02) = 0.000% HA THR 26 - HN GLU- 114 30.16 +/- 0.62 0.000% * 0.3149% (0.95 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 564 (4.53, 8.43, 117.70 ppm): 4 chemical-shift based assignments, quality = 0.739, support = 2.08, residual support = 5.09: HA LYS+ 111 - HN ASP- 113 3.32 +/- 0.07 99.779% * 99.1581% (0.74 2.08 5.09) = 99.999% kept HA VAL 108 - HN ASP- 113 9.88 +/- 0.11 0.146% * 0.2742% (0.21 0.02 0.02) = 0.000% HA PRO 52 - HN ASP- 113 11.28 +/- 0.74 0.072% * 0.3751% (0.29 0.02 0.02) = 0.000% HA ALA 47 - HN ASP- 113 19.03 +/- 0.57 0.003% * 0.1926% (0.15 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 565 (4.37, 8.43, 117.70 ppm): 7 chemical-shift based assignments, quality = 0.851, support = 3.29, residual support = 13.9: O HA ASP- 113 - HN ASP- 113 2.82 +/- 0.02 99.806% * 98.0260% (0.85 3.29 13.86) = 99.999% kept HA ILE 56 - HN ASP- 113 8.47 +/- 0.28 0.142% * 0.3626% (0.52 0.02 0.02) = 0.001% HA PHE 59 - HN ASP- 113 10.06 +/- 0.31 0.050% * 0.3626% (0.52 0.02 0.02) = 0.000% HA LEU 123 - HN ASP- 113 17.60 +/- 0.16 0.002% * 0.2910% (0.41 0.02 0.02) = 0.000% HA LYS+ 99 - HN ASP- 113 22.05 +/- 0.40 0.000% * 0.4787% (0.68 0.02 0.02) = 0.000% HA ASN 35 - HN ASP- 113 28.99 +/- 0.97 0.000% * 0.3868% (0.55 0.02 0.02) = 0.000% HA TRP 87 - HN ASP- 113 25.56 +/- 1.06 0.000% * 0.0922% (0.13 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 566 (8.18, 8.40, 122.87 ppm): 6 chemical-shift based assignments, quality = 0.915, support = 7.53, residual support = 84.6: T HN GLN 116 - HN LEU 115 2.74 +/- 0.08 36.744% * 85.2748% (0.99 10.00 8.18 103.86) = 77.741% kept HN GLU- 114 - HN LEU 115 2.51 +/- 0.08 61.690% * 14.5409% (0.65 1.00 5.23 17.29) = 22.256% kept HN THR 118 - HN LEU 115 4.68 +/- 0.16 1.532% * 0.0814% (0.95 1.00 0.02 0.02) = 0.003% HN PHE 60 - HN LEU 115 8.81 +/- 0.23 0.034% * 0.0658% (0.76 1.00 0.02 0.02) = 0.000% HN LEU 71 - HN LEU 115 19.40 +/- 0.30 0.000% * 0.0239% (0.28 1.00 0.02 0.02) = 0.000% HN GLU- 15 - HN LEU 115 25.36 +/- 0.76 0.000% * 0.0133% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 567 (8.39, 8.17, 116.99 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 8.18, residual support = 103.9: T HN LEU 115 - HN GLN 116 2.74 +/- 0.08 99.993% * 99.8619% (0.98 10.00 8.18 103.86) = 100.000% kept HN PHE 97 - HN GLN 116 13.45 +/- 0.40 0.007% * 0.0999% (0.98 1.00 0.02 0.02) = 0.000% HN ALA 12 - HN GLN 116 33.20 +/- 1.29 0.000% * 0.0382% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 568 (8.67, 8.17, 116.99 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 5.61, residual support = 27.9: T HN SER 117 - HN GLN 116 2.71 +/- 0.13 99.999% * 99.8966% (0.97 10.00 5.61 27.89) = 100.000% kept HN GLY 16 - HN GLN 116 20.90 +/- 0.63 0.001% * 0.0829% (0.80 1.00 0.02 0.02) = 0.000% HN SER 82 - HN GLN 116 28.69 +/- 0.52 0.000% * 0.0205% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 569 (8.18, 8.66, 115.11 ppm): 6 chemical-shift based assignments, quality = 0.972, support = 4.63, residual support = 19.1: T HN GLN 116 - HN SER 117 2.71 +/- 0.13 55.201% * 50.9371% (0.99 10.00 5.61 27.89) = 57.510% kept T HN THR 118 - HN SER 117 2.83 +/- 0.07 42.731% * 48.6147% (0.95 10.00 3.31 7.27) = 42.488% kept HN GLU- 114 - HN SER 117 4.69 +/- 0.11 2.052% * 0.0332% (0.65 1.00 0.02 0.81) = 0.001% T HN PHE 60 - HN SER 117 10.69 +/- 0.38 0.015% * 0.3928% (0.76 10.00 0.02 0.02) = 0.000% HN LEU 71 - HN SER 117 19.36 +/- 0.40 0.000% * 0.0143% (0.28 1.00 0.02 0.02) = 0.000% HN GLU- 15 - HN SER 117 25.42 +/- 0.70 0.000% * 0.0079% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 570 (6.84, 7.41, 111.00 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 2.5, residual support = 123.1: O HE22 GLN 116 - HE21 GLN 116 1.73 +/- 0.00 99.994% * 98.5282% (0.95 2.50 123.14) = 100.000% kept HD2 HIS 122 - HE21 GLN 116 9.32 +/- 1.12 0.005% * 0.8028% (0.96 0.02 0.02) = 0.000% QD PHE 45 - HE21 GLN 116 17.44 +/- 0.98 0.000% * 0.4377% (0.53 0.02 0.02) = 0.000% HE22 GLN 17 - HE21 GLN 116 22.80 +/- 1.91 0.000% * 0.2313% (0.28 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 571 (7.42, 6.83, 111.00 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 2.5, residual support = 123.1: O T HE21 GLN 116 - HE22 GLN 116 1.73 +/- 0.00 99.824% * 99.7477% (0.90 10.00 2.50 123.14) = 100.000% kept HN ALA 120 - HE22 GLN 116 5.36 +/- 0.87 0.169% * 0.1090% (0.98 1.00 0.02 0.30) = 0.000% HN ALA 124 - HE22 GLN 116 8.81 +/- 0.96 0.007% * 0.0195% (0.18 1.00 0.02 0.02) = 0.000% HN ALA 57 - HE22 GLN 116 13.32 +/- 0.89 0.001% * 0.0929% (0.84 1.00 0.02 0.02) = 0.000% HE21 GLN 90 - HE22 GLN 116 30.75 +/- 1.02 0.000% * 0.0309% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 572 (4.37, 8.17, 116.99 ppm): 7 chemical-shift based assignments, quality = 0.997, support = 0.749, residual support = 1.5: HA ASP- 113 - HN GLN 116 3.75 +/- 0.08 93.626% * 91.8913% (1.00 0.75 1.50) = 99.890% kept HA PHE 59 - HN GLN 116 6.31 +/- 0.37 4.500% * 1.4896% (0.61 0.02 0.02) = 0.078% HA ILE 56 - HN GLN 116 7.29 +/- 0.29 1.815% * 1.4896% (0.61 0.02 0.02) = 0.031% HA LEU 123 - HN GLN 116 13.17 +/- 0.22 0.051% * 1.1954% (0.49 0.02 0.02) = 0.001% HA LYS+ 99 - HN GLN 116 18.84 +/- 0.49 0.006% * 1.9665% (0.80 0.02 0.02) = 0.000% HA ASN 35 - HN GLN 116 25.93 +/- 1.06 0.001% * 1.5887% (0.65 0.02 0.02) = 0.000% HA TRP 87 - HN GLN 116 26.61 +/- 0.91 0.001% * 0.3789% (0.15 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 573 (4.01, 8.17, 116.99 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 7.03, residual support = 123.1: O HA GLN 116 - HN GLN 116 2.77 +/- 0.04 99.996% * 98.6467% (1.00 7.03 123.14) = 100.000% kept HA VAL 18 - HN GLN 116 17.95 +/- 0.56 0.001% * 0.1928% (0.69 0.02 0.02) = 0.000% HA VAL 70 - HN GLN 116 19.24 +/- 0.36 0.001% * 0.2807% (1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HN GLN 116 19.52 +/- 0.74 0.001% * 0.0556% (0.20 0.02 0.02) = 0.000% HA SER 48 - HN GLN 116 21.15 +/- 1.10 0.001% * 0.0700% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HN GLN 116 28.05 +/- 0.44 0.000% * 0.2435% (0.87 0.02 0.02) = 0.000% HB2 SER 37 - HN GLN 116 26.34 +/- 0.83 0.000% * 0.1366% (0.49 0.02 0.02) = 0.000% HA GLU- 29 - HN GLN 116 29.63 +/- 0.61 0.000% * 0.2038% (0.73 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 116 30.07 +/- 0.76 0.000% * 0.1703% (0.61 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 574 (4.13, 8.40, 122.87 ppm): 9 chemical-shift based assignments, quality = 0.968, support = 7.74, residual support = 214.7: O HA LEU 115 - HN LEU 115 2.80 +/- 0.03 81.162% * 71.1121% (1.00 8.00 232.78) = 91.602% kept O HA GLU- 114 - HN LEU 115 3.57 +/- 0.02 18.827% * 28.1031% (0.65 4.87 17.29) = 8.398% kept HA ARG+ 54 - HN LEU 115 13.14 +/- 0.30 0.008% * 0.1153% (0.65 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 115 15.77 +/- 0.54 0.003% * 0.0938% (0.53 0.02 0.02) = 0.000% HA1 GLY 101 - HN LEU 115 21.32 +/- 0.66 0.000% * 0.1427% (0.80 0.02 0.02) = 0.000% HA ALA 34 - HN LEU 115 23.59 +/- 0.37 0.000% * 0.1686% (0.95 0.02 0.02) = 0.000% HA ASN 28 - HN LEU 115 25.21 +/- 0.66 0.000% * 0.1782% (1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HN LEU 115 25.47 +/- 0.53 0.000% * 0.0312% (0.18 0.02 0.02) = 0.000% HA THR 26 - HN LEU 115 28.26 +/- 0.58 0.000% * 0.0550% (0.31 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 575 (4.22, 8.66, 115.11 ppm): 4 chemical-shift based assignments, quality = 0.375, support = 3.53, residual support = 17.6: O HA SER 117 - HN SER 117 2.76 +/- 0.02 99.988% * 96.8417% (0.38 3.53 17.57) = 100.000% kept HA ASP- 62 - HN SER 117 12.44 +/- 0.37 0.012% * 1.3841% (0.95 0.02 0.02) = 0.000% HB THR 26 - HN SER 117 29.55 +/- 0.63 0.000% * 1.1182% (0.76 0.02 0.02) = 0.000% HA SER 82 - HN SER 117 31.51 +/- 0.73 0.000% * 0.6560% (0.45 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 576 (7.91, 7.43, 118.69 ppm): 4 chemical-shift based assignments, quality = 0.828, support = 5.98, residual support = 49.2: T HN ILE 119 - HN ALA 120 2.65 +/- 0.05 99.999% * 99.2864% (0.83 10.00 5.98 49.21) = 100.000% kept T HN CYS 21 - HN ALA 120 22.42 +/- 0.47 0.000% * 0.4963% (0.41 10.00 0.02 0.02) = 0.000% HN SER 37 - HN ALA 120 23.67 +/- 0.49 0.000% * 0.1068% (0.89 1.00 0.02 0.02) = 0.000% HN ILE 89 - HN ALA 120 28.14 +/- 0.41 0.000% * 0.1105% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 577 (7.23, 7.51, 116.39 ppm): 4 chemical-shift based assignments, quality = 0.802, support = 6.76, residual support = 51.8: HN HIS 122 - HN LYS+ 121 2.94 +/- 0.21 98.598% * 99.4568% (0.80 6.76 51.81) = 99.999% kept QE PHE 59 - HN LYS+ 121 6.17 +/- 0.37 1.378% * 0.0733% (0.20 0.02 0.02) = 0.001% HN PHE 59 - HN LYS+ 121 11.89 +/- 0.19 0.024% * 0.1784% (0.49 0.02 0.02) = 0.000% HH2 TRP 87 - HN LYS+ 121 28.81 +/- 1.13 0.000% * 0.2915% (0.79 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.02 A, kept. Peak 578 (7.47, 7.24, 114.00 ppm): 4 chemical-shift based assignments, quality = 0.257, support = 6.15, residual support = 38.9: HN LEU 123 - HN HIS 122 2.52 +/- 0.24 98.592% * 99.5990% (0.26 6.15 38.95) = 99.998% kept HN ALA 124 - HN HIS 122 5.13 +/- 0.37 1.407% * 0.1112% (0.09 0.02 0.02) = 0.002% HE21 GLN 17 - HN HIS 122 19.73 +/- 0.82 0.001% * 0.1521% (0.12 0.02 0.02) = 0.000% HZ2 TRP 49 - HN HIS 122 27.50 +/- 0.83 0.000% * 0.1376% (0.11 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 579 (7.24, 7.46, 121.46 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 6.15, residual support = 38.9: HN HIS 122 - HN LEU 123 2.52 +/- 0.24 99.909% * 99.1734% (0.87 6.15 38.95) = 100.000% kept QE PHE 59 - HN LEU 123 8.56 +/- 0.63 0.086% * 0.1956% (0.53 0.02 0.02) = 0.000% HN PHE 59 - HN LEU 123 13.59 +/- 0.37 0.005% * 0.3334% (0.90 0.02 0.02) = 0.000% HH2 TRP 87 - HN LEU 123 30.66 +/- 1.02 0.000% * 0.2977% (0.80 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 580 (4.38, 7.45, 128.80 ppm): 9 chemical-shift based assignments, quality = 0.998, support = 4.62, residual support = 15.7: O HA LEU 123 - HN ALA 124 3.60 +/- 0.02 99.906% * 97.9271% (1.00 4.62 15.66) = 100.000% kept HA ASP- 113 - HN ALA 124 13.64 +/- 0.28 0.034% * 0.2405% (0.57 0.02 0.02) = 0.000% HA LYS+ 99 - HN ALA 124 15.22 +/- 0.91 0.019% * 0.3810% (0.90 0.02 0.02) = 0.000% HA ILE 56 - HN ALA 124 17.08 +/- 0.31 0.009% * 0.4211% (0.99 0.02 0.02) = 0.000% HA LEU 40 - HN ALA 124 15.61 +/- 0.76 0.016% * 0.2068% (0.49 0.02 0.02) = 0.000% HA PRO 58 - HN ALA 124 16.52 +/- 0.51 0.011% * 0.1449% (0.34 0.02 0.02) = 0.000% HA ASN 35 - HN ALA 124 22.84 +/- 1.25 0.002% * 0.4164% (0.98 0.02 0.02) = 0.000% HA GLU- 15 - HN ALA 124 21.28 +/- 0.64 0.002% * 0.1311% (0.31 0.02 0.02) = 0.000% HA SER 13 - HN ALA 124 26.17 +/- 1.21 0.001% * 0.1311% (0.31 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 581 (4.11, 7.45, 128.80 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 1.93, residual support = 9.87: O HA ALA 124 - HN ALA 124 2.66 +/- 0.27 99.986% * 96.1297% (1.00 1.93 9.87) = 100.000% kept HA LEU 115 - HN ALA 124 12.17 +/- 0.25 0.013% * 0.4482% (0.45 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 124 22.97 +/- 0.45 0.000% * 0.9648% (0.97 0.02 0.02) = 0.000% HA ALA 34 - HN ALA 124 21.02 +/- 0.87 0.000% * 0.3085% (0.31 0.02 0.02) = 0.000% HA1 GLY 101 - HN ALA 124 20.30 +/- 0.74 0.001% * 0.1751% (0.18 0.02 0.02) = 0.000% HA GLU- 36 - HN ALA 124 25.78 +/- 0.89 0.000% * 0.6867% (0.69 0.02 0.02) = 0.000% HA ASN 28 - HN ALA 124 27.60 +/- 0.56 0.000% * 0.4866% (0.49 0.02 0.02) = 0.000% HA LYS+ 81 - HN ALA 124 34.80 +/- 0.61 0.000% * 0.8005% (0.80 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 582 (4.88, 7.46, 121.46 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.88, residual support = 38.9: O HA HIS 122 - HN LEU 123 3.35 +/- 0.10 99.981% * 99.4706% (1.00 4.88 38.95) = 100.000% kept HA VAL 41 - HN LEU 123 14.46 +/- 0.72 0.016% * 0.3262% (0.80 0.02 0.02) = 0.000% HA PHE 45 - HN LEU 123 20.81 +/- 0.53 0.002% * 0.1016% (0.25 0.02 0.02) = 0.000% HA MET 92 - HN LEU 123 23.73 +/- 0.44 0.001% * 0.1016% (0.25 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 583 (4.38, 7.46, 121.46 ppm): 9 chemical-shift based assignments, quality = 0.998, support = 6.29, residual support = 202.9: O HA LEU 123 - HN LEU 123 2.92 +/- 0.02 99.948% * 98.4684% (1.00 6.29 202.89) = 100.000% kept HA LYS+ 99 - HN LEU 123 12.77 +/- 0.89 0.016% * 0.2815% (0.90 0.02 0.02) = 0.000% HA LEU 40 - HN LEU 123 13.03 +/- 0.73 0.013% * 0.1528% (0.49 0.02 0.02) = 0.000% HA ASP- 113 - HN LEU 123 13.48 +/- 0.21 0.010% * 0.1777% (0.57 0.02 0.02) = 0.000% HA ILE 56 - HN LEU 123 15.51 +/- 0.35 0.004% * 0.3111% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN LEU 123 14.96 +/- 0.45 0.006% * 0.1071% (0.34 0.02 0.02) = 0.000% HA ASN 35 - HN LEU 123 20.35 +/- 1.28 0.001% * 0.3077% (0.98 0.02 0.02) = 0.000% HA GLU- 15 - HN LEU 123 18.97 +/- 0.57 0.001% * 0.0969% (0.31 0.02 0.02) = 0.000% HA SER 13 - HN LEU 123 24.12 +/- 1.11 0.000% * 0.0969% (0.31 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 584 (6.81, 7.24, 114.00 ppm): 5 chemical-shift based assignments, quality = 0.109, support = 6.46, residual support = 72.2: HD2 HIS 122 - HN HIS 122 2.65 +/- 0.46 99.893% * 97.1245% (0.11 6.46 72.20) = 100.000% kept HE22 GLN 116 - HN HIS 122 9.54 +/- 1.02 0.107% * 0.3322% (0.12 0.02 0.02) = 0.000% HE22 GLN 17 - HN HIS 122 20.89 +/- 0.73 0.001% * 0.9545% (0.35 0.02 0.02) = 0.000% HE22 GLN 32 - HN HIS 122 27.11 +/- 1.15 0.000% * 0.8447% (0.31 0.02 0.02) = 0.000% HE22 GLN 90 - HN HIS 122 31.44 +/- 1.09 0.000% * 0.7442% (0.27 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 585 (4.88, 7.24, 114.00 ppm): 3 chemical-shift based assignments, quality = 0.295, support = 5.13, residual support = 72.2: O HA HIS 122 - HN HIS 122 2.84 +/- 0.07 99.985% * 99.2749% (0.30 5.13 72.20) = 100.000% kept HA VAL 41 - HN HIS 122 12.62 +/- 0.72 0.014% * 0.4626% (0.35 0.02 0.02) = 0.000% HA PHE 45 - HN HIS 122 18.56 +/- 0.50 0.001% * 0.2625% (0.20 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 588 (3.95, 7.51, 116.39 ppm): 12 chemical-shift based assignments, quality = 0.53, support = 5.81, residual support = 270.6: O HA LYS+ 121 - HN LYS+ 121 2.73 +/- 0.03 80.694% * 53.4626% (0.49 6.26 319.37) = 84.694% kept O HA ALA 120 - HN LYS+ 121 3.53 +/- 0.01 17.350% * 44.9272% (0.77 3.31 1.02) = 15.303% kept QB SER 117 - HN LYS+ 121 5.12 +/- 0.25 1.949% * 0.0783% (0.22 0.02 0.02) = 0.003% HA LYS+ 65 - HN LYS+ 121 14.30 +/- 0.34 0.004% * 0.2525% (0.72 0.02 0.02) = 0.000% HA2 GLY 16 - HN LYS+ 121 17.94 +/- 0.87 0.001% * 0.2664% (0.76 0.02 0.02) = 0.000% HB THR 94 - HN LYS+ 121 17.38 +/- 0.39 0.001% * 0.1934% (0.55 0.02 0.02) = 0.000% QB SER 48 - HN LYS+ 121 24.86 +/- 0.54 0.000% * 0.2255% (0.64 0.02 0.02) = 0.000% HA2 GLY 51 - HN LYS+ 121 23.61 +/- 0.20 0.000% * 0.1481% (0.42 0.02 0.02) = 0.000% HD2 PRO 52 - HN LYS+ 121 21.83 +/- 0.59 0.000% * 0.0869% (0.25 0.02 0.02) = 0.000% QB SER 85 - HN LYS+ 121 29.56 +/- 0.48 0.000% * 0.2664% (0.76 0.02 0.02) = 0.000% HA GLN 32 - HN LYS+ 121 24.46 +/- 1.04 0.000% * 0.0493% (0.14 0.02 0.02) = 0.000% HA ALA 88 - HN LYS+ 121 30.37 +/- 0.29 0.000% * 0.0434% (0.12 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 589 (3.96, 7.43, 118.69 ppm): 13 chemical-shift based assignments, quality = 0.733, support = 3.59, residual support = 10.9: O HA ALA 120 - HN ALA 120 2.81 +/- 0.03 93.808% * 65.1347% (0.74 3.58 11.07) = 98.493% kept HA LYS+ 121 - HN ALA 120 5.04 +/- 0.10 2.894% * 32.2407% (0.35 3.78 1.02) = 1.504% kept QB SER 117 - HN ALA 120 4.94 +/- 0.18 3.286% * 0.0614% (0.12 0.02 6.04) = 0.003% HA LYS+ 65 - HN ALA 120 13.63 +/- 0.33 0.007% * 0.4529% (0.92 0.02 0.02) = 0.000% HA2 GLY 16 - HN ALA 120 17.79 +/- 0.82 0.002% * 0.4529% (0.92 0.02 0.02) = 0.000% HB THR 94 - HN ALA 120 17.63 +/- 0.41 0.002% * 0.2035% (0.41 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 120 20.79 +/- 0.57 0.001% * 0.2388% (0.49 0.02 0.02) = 0.000% QB SER 48 - HN ALA 120 24.20 +/- 0.62 0.000% * 0.2570% (0.52 0.02 0.02) = 0.000% HA2 GLY 51 - HN ALA 120 22.23 +/- 0.23 0.000% * 0.1401% (0.28 0.02 0.02) = 0.000% QB SER 85 - HN ALA 120 29.80 +/- 0.46 0.000% * 0.4529% (0.92 0.02 0.02) = 0.000% HA GLN 32 - HN ALA 120 25.98 +/- 0.97 0.000% * 0.1548% (0.31 0.02 0.02) = 0.000% HA SER 48 - HN ALA 120 25.18 +/- 0.93 0.000% * 0.0700% (0.14 0.02 0.02) = 0.000% HA ALA 88 - HN ALA 120 30.53 +/- 0.32 0.000% * 0.1401% (0.28 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 591 (2.52, 6.83, 111.00 ppm): 5 chemical-shift based assignments, quality = 0.32, support = 3.49, residual support = 123.1: O HG2 GLN 116 - HE22 GLN 116 3.60 +/- 0.20 67.315% * 37.8031% (0.25 3.53 123.14) = 56.222% kept O HG3 GLN 116 - HE22 GLN 116 4.07 +/- 0.14 32.667% * 60.6559% (0.41 3.43 123.14) = 43.778% kept HB3 PHE 95 - HE22 GLN 116 14.23 +/- 0.82 0.018% * 0.2652% (0.31 0.02 0.02) = 0.000% HB3 TRP 87 - HE22 GLN 116 29.39 +/- 0.98 0.000% * 0.4183% (0.49 0.02 0.02) = 0.000% HG2 GLU- 25 - HE22 GLN 116 35.38 +/- 1.15 0.000% * 0.8574% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 592 (1.67, 7.45, 128.80 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 4.58, residual support = 15.7: HB2 LEU 123 - HN ALA 124 2.05 +/- 0.11 99.897% * 96.5117% (0.76 4.58 15.66) = 100.000% kept HB2 LYS+ 121 - HN ALA 124 6.52 +/- 0.14 0.101% * 0.4003% (0.73 0.02 0.02) = 0.000% QD LYS+ 65 - HN ALA 124 14.67 +/- 0.84 0.001% * 0.4213% (0.76 0.02 0.02) = 0.000% QD LYS+ 102 - HN ALA 124 17.74 +/- 1.33 0.000% * 0.5215% (0.95 0.02 0.02) = 0.000% QD LYS+ 38 - HN ALA 124 18.24 +/- 1.55 0.000% * 0.5215% (0.95 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN ALA 124 17.96 +/- 0.63 0.000% * 0.2683% (0.49 0.02 0.02) = 0.000% HG3 PRO 93 - HN ALA 124 22.71 +/- 0.39 0.000% * 0.4414% (0.80 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN ALA 124 20.77 +/- 0.60 0.000% * 0.1091% (0.20 0.02 0.02) = 0.000% HB2 LEU 73 - HN ALA 124 22.05 +/- 0.73 0.000% * 0.1375% (0.25 0.02 0.02) = 0.000% HB3 MET 92 - HN ALA 124 24.55 +/- 0.85 0.000% * 0.2069% (0.38 0.02 0.02) = 0.000% HB VAL 83 - HN ALA 124 31.11 +/- 0.84 0.000% * 0.4605% (0.84 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 593 (1.36, 7.45, 128.80 ppm): 16 chemical-shift based assignments, quality = 0.647, support = 2.06, residual support = 9.87: O QB ALA 124 - HN ALA 124 2.33 +/- 0.33 99.986% * 88.5525% (0.65 2.06 9.87) = 100.000% kept HB2 LEU 63 - HN ALA 124 12.62 +/- 0.47 0.006% * 0.4994% (0.38 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 124 14.88 +/- 0.80 0.002% * 0.7533% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 124 16.18 +/- 0.66 0.001% * 1.1542% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 124 15.84 +/- 0.93 0.002% * 0.7533% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 124 17.41 +/- 0.47 0.001% * 1.0169% (0.76 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 124 17.84 +/- 1.11 0.001% * 1.0169% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 124 19.16 +/- 1.48 0.001% * 0.9140% (0.69 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 124 18.44 +/- 0.63 0.001% * 0.6477% (0.49 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 124 20.47 +/- 0.46 0.000% * 1.1933% (0.90 0.02 0.02) = 0.000% HB3 LEU 73 - HN ALA 124 22.76 +/- 0.55 0.000% * 0.8608% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ALA 124 25.17 +/- 1.83 0.000% * 0.6477% (0.49 0.02 0.02) = 0.000% QB ALA 84 - HN ALA 124 27.61 +/- 0.43 0.000% * 1.1542% (0.87 0.02 0.02) = 0.000% QB ALA 12 - HN ALA 124 24.65 +/- 1.07 0.000% * 0.2330% (0.18 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 124 25.96 +/- 0.78 0.000% * 0.2330% (0.18 0.02 0.02) = 0.000% HB3 LEU 80 - HN ALA 124 31.75 +/- 0.79 0.000% * 0.3700% (0.28 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 594 (3.95, 7.46, 121.46 ppm): 10 chemical-shift based assignments, quality = 0.976, support = 5.35, residual support = 27.2: HA ALA 120 - HN LEU 123 3.03 +/- 0.17 76.110% * 72.6812% (0.99 5.68 30.00) = 90.012% kept HA LYS+ 121 - HN LEU 123 3.72 +/- 0.15 23.696% * 25.9023% (0.84 2.40 2.43) = 9.987% kept QB SER 117 - HN LEU 123 8.37 +/- 0.24 0.175% * 0.1258% (0.49 0.02 0.02) = 0.000% HA LYS+ 65 - HN LEU 123 12.86 +/- 0.47 0.013% * 0.1775% (0.69 0.02 0.02) = 0.000% HA2 GLY 16 - HN LEU 123 16.05 +/- 0.72 0.004% * 0.1975% (0.76 0.02 0.02) = 0.000% HB THR 94 - HN LEU 123 19.91 +/- 0.56 0.001% * 0.2317% (0.90 0.02 0.02) = 0.000% QB SER 48 - HN LEU 123 26.58 +/- 0.70 0.000% * 0.2493% (0.97 0.02 0.02) = 0.000% HA2 GLY 51 - HN LEU 123 25.95 +/- 0.35 0.000% * 0.1975% (0.76 0.02 0.02) = 0.000% QB SER 85 - HN LEU 123 31.32 +/- 0.59 0.000% * 0.1975% (0.76 0.02 0.02) = 0.000% HD2 PRO 52 - HN LEU 123 24.40 +/- 0.55 0.000% * 0.0399% (0.15 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 595 (2.76, 7.46, 121.46 ppm): 5 chemical-shift based assignments, quality = 0.985, support = 5.28, residual support = 38.0: HB3 HIS 122 - HN LEU 123 3.93 +/- 0.49 90.483% * 80.0817% (0.99 5.37 38.95) = 97.485% kept QE LYS+ 121 - HN LEU 123 6.42 +/- 0.87 9.513% * 19.6475% (0.76 1.71 2.43) = 2.515% kept HG2 GLN 30 - HN LEU 123 23.72 +/- 0.73 0.002% * 0.0836% (0.28 0.02 0.02) = 0.000% HB3 ASP- 78 - HN LEU 123 29.58 +/- 0.74 0.001% * 0.1464% (0.49 0.02 0.02) = 0.000% HB3 ASN 28 - HN LEU 123 27.33 +/- 0.58 0.001% * 0.0407% (0.14 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 596 (1.85, 7.46, 121.46 ppm): 14 chemical-shift based assignments, quality = 0.764, support = 5.93, residual support = 202.9: HG LEU 123 - HN LEU 123 3.49 +/- 0.09 95.600% * 96.8605% (0.76 5.93 202.89) = 99.994% kept QB LYS+ 66 - HN LEU 123 6.07 +/- 0.47 3.760% * 0.0846% (0.20 0.02 0.02) = 0.003% HB3 ASP- 105 - HN LEU 123 8.95 +/- 0.65 0.378% * 0.3268% (0.76 0.02 0.02) = 0.001% HG3 PRO 68 - HN LEU 123 11.34 +/- 1.88 0.187% * 0.3710% (0.87 0.02 0.02) = 0.001% QB LYS+ 106 - HN LEU 123 13.31 +/- 0.42 0.032% * 0.1917% (0.45 0.02 0.02) = 0.000% HB ILE 103 - HN LEU 123 16.24 +/- 0.67 0.010% * 0.3572% (0.84 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 123 16.04 +/- 0.76 0.011% * 0.2082% (0.49 0.02 0.02) = 0.000% HB VAL 41 - HN LEU 123 16.21 +/- 0.72 0.010% * 0.1459% (0.34 0.02 0.02) = 0.000% QB LYS+ 33 - HN LEU 123 19.56 +/- 1.22 0.003% * 0.2767% (0.65 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 123 21.91 +/- 1.21 0.002% * 0.3268% (0.76 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 123 23.42 +/- 0.67 0.001% * 0.3424% (0.80 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 123 17.45 +/- 0.39 0.006% * 0.0579% (0.14 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 123 30.30 +/- 0.50 0.000% * 0.2421% (0.57 0.02 0.02) = 0.000% QB LYS+ 81 - HN LEU 123 30.69 +/- 0.54 0.000% * 0.2082% (0.49 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.07 A, kept. Peak 597 (1.67, 7.46, 121.46 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 6.33, residual support = 202.9: O HB2 LEU 123 - HN LEU 123 2.42 +/- 0.11 98.306% * 97.4516% (0.76 6.33 202.89) = 99.995% kept HB2 LYS+ 121 - HN LEU 123 4.78 +/- 0.21 1.686% * 0.2925% (0.73 0.02 2.43) = 0.005% QD LYS+ 65 - HN LEU 123 13.32 +/- 0.71 0.004% * 0.3078% (0.76 0.02 0.02) = 0.000% QD LYS+ 102 - HN LEU 123 16.09 +/- 1.29 0.001% * 0.3810% (0.95 0.02 0.02) = 0.000% QD LYS+ 38 - HN LEU 123 16.34 +/- 1.72 0.001% * 0.3810% (0.95 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LEU 123 17.24 +/- 0.67 0.001% * 0.1960% (0.49 0.02 0.02) = 0.000% HG3 PRO 93 - HN LEU 123 20.96 +/- 0.40 0.000% * 0.3225% (0.80 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN LEU 123 18.25 +/- 0.60 0.001% * 0.0797% (0.20 0.02 0.02) = 0.000% HB2 LEU 73 - HN LEU 123 19.27 +/- 0.72 0.000% * 0.1004% (0.25 0.02 0.02) = 0.000% HB3 MET 92 - HN LEU 123 22.64 +/- 0.83 0.000% * 0.1512% (0.38 0.02 0.02) = 0.000% HB VAL 83 - HN LEU 123 28.48 +/- 0.85 0.000% * 0.3364% (0.84 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 598 (0.85, 7.46, 121.46 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 6.81, residual support = 202.9: QD1 LEU 123 - HN LEU 123 2.40 +/- 0.26 96.604% * 98.8831% (0.90 6.81 202.89) = 99.998% kept QD2 LEU 123 - HN LEU 123 4.30 +/- 0.09 3.237% * 0.0500% (0.15 0.02 202.89) = 0.002% QG1 VAL 70 - HN LEU 123 8.38 +/- 0.51 0.068% * 0.2224% (0.69 0.02 0.02) = 0.000% HB3 LEU 104 - HN LEU 123 9.11 +/- 0.76 0.040% * 0.3209% (0.99 0.02 0.02) = 0.000% HB3 LEU 63 - HN LEU 123 9.31 +/- 0.79 0.048% * 0.0500% (0.15 0.02 0.02) = 0.000% QD1 LEU 71 - HN LEU 123 15.52 +/- 0.90 0.002% * 0.2904% (0.90 0.02 0.02) = 0.000% QG1 VAL 18 - HN LEU 123 14.85 +/- 1.00 0.002% * 0.1833% (0.57 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 599 (3.45, 7.46, 121.46 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.38, residual support = 38.9: HB2 HIS 122 - HN LEU 123 4.26 +/- 0.21 99.927% * 99.3374% (1.00 5.38 38.95) = 100.000% kept HA LYS+ 112 - HN LEU 123 14.53 +/- 0.32 0.066% * 0.3313% (0.90 0.02 0.02) = 0.000% HB THR 46 - HN LEU 123 20.84 +/- 0.74 0.007% * 0.3313% (0.90 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 601 (3.96, 7.24, 114.00 ppm): 12 chemical-shift based assignments, quality = 0.249, support = 6.52, residual support = 33.7: O HA LYS+ 121 - HN HIS 122 3.59 +/- 0.06 69.237% * 42.4166% (0.20 7.05 51.81) = 63.569% kept HA ALA 120 - HN HIS 122 4.21 +/- 0.49 29.857% * 56.3689% (0.33 5.61 2.03) = 36.430% kept QB SER 117 - HN HIS 122 7.53 +/- 0.22 0.845% * 0.0530% (0.09 0.02 0.02) = 0.001% HA LYS+ 65 - HN HIS 122 12.52 +/- 0.38 0.040% * 0.1962% (0.33 0.02 0.02) = 0.000% HA2 GLY 16 - HN HIS 122 15.66 +/- 0.92 0.011% * 0.2051% (0.34 0.02 0.02) = 0.000% HB THR 94 - HN HIS 122 17.52 +/- 0.62 0.006% * 0.1375% (0.23 0.02 0.02) = 0.000% QB SER 48 - HN HIS 122 24.82 +/- 0.61 0.001% * 0.1624% (0.27 0.02 0.02) = 0.000% HD2 PRO 52 - HN HIS 122 22.58 +/- 0.58 0.001% * 0.0725% (0.12 0.02 0.02) = 0.000% HA2 GLY 51 - HN HIS 122 24.35 +/- 0.22 0.001% * 0.1035% (0.17 0.02 0.02) = 0.000% HA GLN 32 - HN HIS 122 22.17 +/- 1.12 0.001% * 0.0421% (0.07 0.02 0.02) = 0.000% QB SER 85 - HN HIS 122 29.19 +/- 0.62 0.000% * 0.2051% (0.34 0.02 0.02) = 0.000% HA ALA 88 - HN HIS 122 30.35 +/- 0.60 0.000% * 0.0372% (0.06 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 602 (3.70, 7.24, 114.00 ppm): 7 chemical-shift based assignments, quality = 0.253, support = 2.96, residual support = 5.33: HA ILE 119 - HN HIS 122 3.92 +/- 0.26 74.568% * 43.7143% (0.27 2.51 5.63) = 69.915% kept HA THR 118 - HN HIS 122 4.77 +/- 0.27 25.389% * 55.2452% (0.21 4.00 4.64) = 30.085% kept HD3 PRO 58 - HN HIS 122 14.53 +/- 0.24 0.028% * 0.1265% (0.10 0.02 0.02) = 0.000% HA2 GLY 109 - HN HIS 122 17.43 +/- 0.38 0.010% * 0.1405% (0.11 0.02 0.02) = 0.000% HA VAL 75 - HN HIS 122 20.91 +/- 0.61 0.003% * 0.2394% (0.19 0.02 0.02) = 0.000% HB2 TRP 49 - HN HIS 122 27.87 +/- 0.72 0.001% * 0.3126% (0.24 0.02 0.02) = 0.000% HA ALA 84 - HN HIS 122 27.19 +/- 0.63 0.001% * 0.2215% (0.17 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 603 (3.47, 7.24, 114.00 ppm): 4 chemical-shift based assignments, quality = 0.109, support = 5.86, residual support = 72.2: O HB2 HIS 122 - HN HIS 122 3.56 +/- 0.07 97.426% * 98.6172% (0.11 5.86 72.20) = 99.995% kept HA LEU 63 - HN HIS 122 6.62 +/- 0.33 2.537% * 0.1911% (0.06 0.02 0.02) = 0.005% HA LYS+ 112 - HN HIS 122 13.32 +/- 0.29 0.037% * 0.6177% (0.20 0.02 0.02) = 0.000% HB2 HIS 22 - HN HIS 122 27.60 +/- 0.54 0.000% * 0.5740% (0.19 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 604 (2.76, 7.24, 114.00 ppm): 4 chemical-shift based assignments, quality = 0.321, support = 5.99, residual support = 71.3: O HB3 HIS 122 - HN HIS 122 2.60 +/- 0.20 93.449% * 59.1140% (0.33 5.98 72.20) = 95.395% kept QE LYS+ 121 - HN HIS 122 5.37 +/- 1.03 6.551% * 40.7099% (0.21 6.27 51.81) = 4.605% kept HG2 GLN 30 - HN HIS 122 22.01 +/- 0.71 0.000% * 0.0375% (0.06 0.02 0.02) = 0.000% HB3 ASP- 78 - HN HIS 122 27.50 +/- 0.78 0.000% * 0.1386% (0.23 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 605 (1.66, 7.24, 114.00 ppm): 12 chemical-shift based assignments, quality = 0.328, support = 7.28, residual support = 51.3: HB2 LYS+ 121 - HN HIS 122 3.02 +/- 0.28 89.584% * 72.1467% (0.33 7.37 51.81) = 95.888% kept HB2 LEU 123 - HN HIS 122 4.54 +/- 0.26 10.364% * 26.7430% (0.17 5.31 38.95) = 4.112% kept QD LYS+ 65 - HN HIS 122 13.17 +/- 0.65 0.016% * 0.1997% (0.34 0.02 0.02) = 0.000% QD LYS+ 38 - HN HIS 122 15.51 +/- 1.76 0.007% * 0.2051% (0.35 0.02 0.02) = 0.000% QD LYS+ 102 - HN HIS 122 14.66 +/- 1.24 0.008% * 0.1503% (0.26 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN HIS 122 16.35 +/- 0.63 0.004% * 0.0851% (0.15 0.02 0.02) = 0.000% QB ALA 57 - HN HIS 122 14.61 +/- 0.24 0.008% * 0.0362% (0.06 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN HIS 122 15.81 +/- 0.74 0.005% * 0.0516% (0.09 0.02 0.02) = 0.000% HG3 PRO 93 - HN HIS 122 19.00 +/- 0.38 0.002% * 0.1089% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN HIS 122 16.32 +/- 0.69 0.004% * 0.0319% (0.05 0.02 0.02) = 0.000% HB VAL 83 - HN HIS 122 26.12 +/- 0.87 0.000% * 0.2051% (0.35 0.02 0.02) = 0.000% HB3 MET 92 - HN HIS 122 20.43 +/- 0.92 0.001% * 0.0362% (0.06 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 606 (1.52, 7.24, 114.00 ppm): 9 chemical-shift based assignments, quality = 0.32, support = 6.55, residual support = 51.8: HB3 LYS+ 121 - HN HIS 122 3.28 +/- 0.55 74.415% * 67.7782% (0.35 6.46 51.81) = 86.629% kept HD2 LYS+ 121 - HN HIS 122 4.35 +/- 1.02 24.899% * 31.2594% (0.15 7.11 51.81) = 13.368% kept QD LYS+ 66 - HN HIS 122 7.76 +/- 0.94 0.513% * 0.1713% (0.28 0.02 0.02) = 0.002% HG LEU 104 - HN HIS 122 9.15 +/- 0.79 0.136% * 0.2097% (0.35 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN HIS 122 13.62 +/- 0.46 0.014% * 0.1975% (0.33 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN HIS 122 13.44 +/- 0.61 0.017% * 0.0730% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN HIS 122 17.06 +/- 0.94 0.004% * 0.1919% (0.32 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN HIS 122 20.87 +/- 1.66 0.001% * 0.0595% (0.10 0.02 0.02) = 0.000% QG2 THR 26 - HN HIS 122 20.39 +/- 0.49 0.001% * 0.0595% (0.10 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.03 A, kept. Peak 607 (0.86, 7.24, 114.00 ppm): 7 chemical-shift based assignments, quality = 0.307, support = 6.33, residual support = 38.9: QD1 LEU 123 - HN HIS 122 3.03 +/- 0.51 97.125% * 98.4916% (0.31 6.33 38.95) = 99.993% kept QG1 VAL 70 - HN HIS 122 7.55 +/- 0.42 0.688% * 0.3556% (0.35 0.02 0.02) = 0.003% HB3 LEU 63 - HN HIS 122 7.61 +/- 0.72 1.000% * 0.2321% (0.23 0.02 0.02) = 0.002% HB3 LEU 104 - HN HIS 122 7.36 +/- 0.87 1.140% * 0.1888% (0.19 0.02 0.02) = 0.002% QG1 VAL 18 - HN HIS 122 13.44 +/- 0.98 0.021% * 0.3580% (0.35 0.02 0.02) = 0.000% QD1 LEU 71 - HN HIS 122 14.37 +/- 0.81 0.012% * 0.3112% (0.31 0.02 0.02) = 0.000% QG1 VAL 108 - HN HIS 122 14.52 +/- 0.39 0.013% * 0.0628% (0.06 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.02 A, kept. Peak 608 (3.70, 7.51, 116.39 ppm): 7 chemical-shift based assignments, quality = 0.512, support = 2.59, residual support = 8.62: HA THR 118 - HN LYS+ 121 3.18 +/- 0.13 80.133% * 48.3665% (0.49 2.68 10.68) = 79.524% kept HA ILE 119 - HN LYS+ 121 4.03 +/- 0.10 19.850% * 50.2744% (0.61 2.21 0.63) = 20.476% kept HD3 PRO 58 - HN LYS+ 121 13.97 +/- 0.16 0.011% * 0.1653% (0.22 0.02 0.02) = 0.000% HA2 GLY 109 - HN LYS+ 121 15.99 +/- 0.34 0.005% * 0.1835% (0.25 0.02 0.02) = 0.000% HA VAL 75 - HN LYS+ 121 21.92 +/- 0.37 0.001% * 0.3127% (0.42 0.02 0.02) = 0.000% HB2 TRP 49 - HN LYS+ 121 27.37 +/- 0.69 0.000% * 0.4083% (0.55 0.02 0.02) = 0.000% HA ALA 84 - HN LYS+ 121 27.50 +/- 0.46 0.000% * 0.2893% (0.39 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 609 (1.66, 7.51, 116.39 ppm): 12 chemical-shift based assignments, quality = 0.758, support = 6.78, residual support = 319.4: O HB2 LYS+ 121 - HN LYS+ 121 2.07 +/- 0.03 99.245% * 98.2091% (0.76 6.78 319.37) = 99.999% kept HB2 LEU 123 - HN LYS+ 121 4.72 +/- 0.22 0.750% * 0.1490% (0.39 0.02 2.43) = 0.001% QD LYS+ 65 - HN LYS+ 121 14.34 +/- 0.60 0.001% * 0.2954% (0.77 0.02 0.02) = 0.000% QD LYS+ 102 - HN LYS+ 121 15.68 +/- 1.24 0.001% * 0.2223% (0.58 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LYS+ 121 13.63 +/- 0.69 0.001% * 0.0763% (0.20 0.02 0.02) = 0.000% QD LYS+ 38 - HN LYS+ 121 17.67 +/- 1.58 0.000% * 0.3034% (0.79 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN LYS+ 121 14.18 +/- 0.60 0.001% * 0.0472% (0.12 0.02 0.02) = 0.000% QB ALA 57 - HN LYS+ 121 14.53 +/- 0.12 0.001% * 0.0536% (0.14 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN LYS+ 121 17.37 +/- 0.53 0.000% * 0.1258% (0.33 0.02 0.02) = 0.000% HG3 PRO 93 - HN LYS+ 121 18.18 +/- 0.30 0.000% * 0.1610% (0.42 0.02 0.02) = 0.000% HB3 MET 92 - HN LYS+ 121 19.68 +/- 0.85 0.000% * 0.0536% (0.14 0.02 0.02) = 0.000% HB VAL 83 - HN LYS+ 121 26.88 +/- 0.84 0.000% * 0.3034% (0.79 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 610 (1.50, 7.51, 116.39 ppm): 8 chemical-shift based assignments, quality = 0.597, support = 5.52, residual support = 284.9: HD2 LYS+ 121 - HN LYS+ 121 2.74 +/- 0.55 60.843% * 82.9150% (0.64 5.80 319.37) = 89.183% kept QB ALA 120 - HN LYS+ 121 2.92 +/- 0.03 39.044% * 15.6706% (0.22 3.16 1.02) = 10.816% kept QD LYS+ 66 - HN LYS+ 121 8.95 +/- 1.09 0.064% * 0.1467% (0.33 0.02 0.02) = 0.000% HG LEU 115 - HN LYS+ 121 9.46 +/- 0.34 0.038% * 0.0992% (0.22 0.02 0.02) = 0.000% HB3 LEU 40 - HN LYS+ 121 12.26 +/- 0.69 0.008% * 0.1737% (0.39 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN LYS+ 121 14.80 +/- 0.63 0.002% * 0.3095% (0.70 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN LYS+ 121 18.91 +/- 0.52 0.001% * 0.3560% (0.80 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 121 21.92 +/- 0.38 0.000% * 0.3293% (0.74 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.01 A, kept. Peak 611 (1.15, 7.51, 116.39 ppm): 6 chemical-shift based assignments, quality = 0.774, support = 5.81, residual support = 319.3: HG2 LYS+ 121 - HN LYS+ 121 3.87 +/- 0.19 90.561% * 99.0614% (0.77 5.81 319.37) = 99.990% kept HG13 ILE 119 - HN LYS+ 121 5.86 +/- 0.43 8.432% * 0.0699% (0.16 0.02 0.63) = 0.007% QG2 VAL 107 - HN LYS+ 121 8.30 +/- 0.22 0.956% * 0.3500% (0.79 0.02 0.02) = 0.004% HG13 ILE 103 - HN LYS+ 121 14.00 +/- 0.45 0.042% * 0.2284% (0.52 0.02 0.02) = 0.000% QB ALA 20 - HN LYS+ 121 19.58 +/- 0.44 0.006% * 0.2284% (0.52 0.02 0.02) = 0.000% HB3 LEU 31 - HN LYS+ 121 21.99 +/- 0.96 0.003% * 0.0618% (0.14 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.06 A, kept. Peak 612 (0.85, 7.51, 116.39 ppm): 7 chemical-shift based assignments, quality = 0.719, support = 2.21, residual support = 2.43: QD1 LEU 123 - HN LYS+ 121 4.45 +/- 0.06 85.500% * 96.6313% (0.72 2.21 2.43) = 99.949% kept HB3 LEU 104 - HN LYS+ 121 8.50 +/- 0.48 1.899% * 0.9679% (0.79 0.02 0.02) = 0.022% QD2 LEU 123 - HN LYS+ 121 6.34 +/- 0.14 10.271% * 0.1507% (0.12 0.02 2.43) = 0.019% QG1 VAL 70 - HN LYS+ 121 9.88 +/- 0.44 0.747% * 0.6708% (0.55 0.02 0.02) = 0.006% HB3 LEU 63 - HN LYS+ 121 9.13 +/- 0.84 1.476% * 0.1507% (0.12 0.02 0.02) = 0.003% QG1 VAL 18 - HN LYS+ 121 14.70 +/- 0.87 0.071% * 0.5529% (0.45 0.02 0.02) = 0.000% QD1 LEU 71 - HN LYS+ 121 16.46 +/- 0.76 0.035% * 0.8758% (0.72 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.40 A, kept. Peak 613 (2.04, 7.43, 118.69 ppm): 11 chemical-shift based assignments, quality = 0.905, support = 5.1, residual support = 49.2: HB ILE 119 - HN ALA 120 2.65 +/- 0.26 99.965% * 97.5111% (0.90 5.10 49.21) = 100.000% kept HB2 LYS+ 111 - HN ALA 120 11.14 +/- 0.28 0.023% * 0.1203% (0.28 0.02 0.02) = 0.000% HB VAL 108 - HN ALA 120 15.09 +/- 0.30 0.003% * 0.3256% (0.77 0.02 0.02) = 0.000% HB3 PRO 68 - HN ALA 120 15.49 +/- 0.91 0.003% * 0.2364% (0.56 0.02 0.02) = 0.000% HB2 PRO 93 - HN ALA 120 16.56 +/- 0.73 0.002% * 0.1747% (0.41 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ALA 120 18.88 +/- 0.44 0.001% * 0.2979% (0.71 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ALA 120 20.33 +/- 0.63 0.001% * 0.3889% (0.92 0.02 0.02) = 0.000% HB2 GLN 30 - HN ALA 120 22.80 +/- 0.66 0.000% * 0.3820% (0.90 0.02 0.02) = 0.000% QB GLU- 15 - HN ALA 120 18.30 +/- 0.57 0.001% * 0.0972% (0.23 0.02 0.02) = 0.000% HB2 GLN 17 - HN ALA 120 19.33 +/- 0.58 0.001% * 0.0972% (0.23 0.02 0.02) = 0.000% HG3 GLN 30 - HN ALA 120 24.71 +/- 0.78 0.000% * 0.3687% (0.87 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 614 (1.49, 7.43, 118.69 ppm): 9 chemical-shift based assignments, quality = 0.486, support = 3.34, residual support = 10.9: O QB ALA 120 - HN ALA 120 2.09 +/- 0.04 98.519% * 51.3556% (0.49 3.35 11.07) = 98.738% kept HD2 LYS+ 121 - HN ALA 120 4.49 +/- 0.68 1.393% * 46.3940% (0.49 3.02 1.02) = 1.261% kept HG LEU 115 - HN ALA 120 7.84 +/- 0.34 0.038% * 0.3068% (0.49 0.02 0.02) = 0.000% QD LYS+ 66 - HN ALA 120 8.13 +/- 1.08 0.040% * 0.1154% (0.18 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 120 11.54 +/- 2.25 0.007% * 0.0900% (0.14 0.02 0.02) = 0.000% HB3 LEU 40 - HN ALA 120 13.91 +/- 0.58 0.001% * 0.4456% (0.71 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN ALA 120 13.79 +/- 0.71 0.001% * 0.3537% (0.56 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN ALA 120 18.72 +/- 0.60 0.000% * 0.5383% (0.85 0.02 0.02) = 0.000% QG2 THR 26 - HN ALA 120 22.34 +/- 0.43 0.000% * 0.4006% (0.63 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 615 (0.97, 7.43, 118.69 ppm): 8 chemical-shift based assignments, quality = 0.486, support = 5.76, residual support = 49.2: QG2 ILE 119 - HN ALA 120 3.14 +/- 0.37 99.429% * 96.6923% (0.49 5.76 49.21) = 99.997% kept QD1 LEU 67 - HN ALA 120 9.08 +/- 2.27 0.435% * 0.5107% (0.74 0.02 0.02) = 0.002% QD2 LEU 40 - HN ALA 120 10.68 +/- 0.54 0.083% * 0.4874% (0.71 0.02 0.02) = 0.000% QG2 ILE 103 - HN ALA 120 12.29 +/- 0.46 0.033% * 0.5720% (0.83 0.02 0.02) = 0.000% QD1 ILE 103 - HN ALA 120 14.79 +/- 0.52 0.011% * 0.4631% (0.67 0.02 0.02) = 0.000% QD2 LEU 71 - HN ALA 120 16.48 +/- 0.43 0.006% * 0.5327% (0.77 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN ALA 120 19.33 +/- 0.72 0.002% * 0.6155% (0.89 0.02 0.02) = 0.000% HB VAL 75 - HN ALA 120 20.09 +/- 0.47 0.002% * 0.1262% (0.18 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 616 (3.96, 8.66, 115.11 ppm): 12 chemical-shift based assignments, quality = 0.249, support = 3.39, residual support = 17.6: O QB SER 117 - HN SER 117 2.19 +/- 0.12 99.899% * 85.8432% (0.25 3.39 17.57) = 99.998% kept HA ALA 120 - HN SER 117 7.58 +/- 0.11 0.062% * 1.9193% (0.95 0.02 6.04) = 0.001% HA LYS+ 121 - HN SER 117 8.27 +/- 0.28 0.037% * 1.1487% (0.57 0.02 0.02) = 0.000% HB THR 94 - HN SER 117 15.55 +/- 0.47 0.001% * 1.3125% (0.65 0.02 0.02) = 0.000% HA LYS+ 65 - HN SER 117 16.69 +/- 0.38 0.001% * 1.8730% (0.92 0.02 0.02) = 0.000% HA2 GLY 16 - HN SER 117 21.09 +/- 0.82 0.000% * 1.9581% (0.97 0.02 0.02) = 0.000% HD2 PRO 52 - HN SER 117 17.85 +/- 0.80 0.000% * 0.6921% (0.34 0.02 0.02) = 0.000% HA2 GLY 51 - HN SER 117 19.49 +/- 0.44 0.000% * 0.9876% (0.49 0.02 0.02) = 0.000% QB SER 48 - HN SER 117 22.48 +/- 0.61 0.000% * 1.5506% (0.76 0.02 0.02) = 0.000% QB SER 85 - HN SER 117 28.22 +/- 0.57 0.000% * 1.9581% (0.97 0.02 0.02) = 0.000% HA GLN 32 - HN SER 117 27.94 +/- 1.05 0.000% * 0.4015% (0.20 0.02 0.02) = 0.000% HA ALA 88 - HN SER 117 28.17 +/- 0.49 0.000% * 0.3553% (0.18 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 617 (2.52, 8.66, 115.11 ppm): 5 chemical-shift based assignments, quality = 0.387, support = 5.48, residual support = 27.9: HG3 GLN 116 - HN SER 117 4.89 +/- 0.88 44.966% * 69.0974% (0.49 5.36 27.89) = 65.587% kept HG2 GLN 116 - HN SER 117 4.70 +/- 0.72 54.427% * 29.9507% (0.20 5.71 27.89) = 34.411% kept HB3 PHE 95 - HN SER 117 10.45 +/- 0.42 0.603% * 0.1322% (0.25 0.02 0.02) = 0.002% HB3 TRP 87 - HN SER 117 24.85 +/- 0.92 0.003% * 0.3001% (0.57 0.02 0.02) = 0.000% HG2 GLU- 25 - HN SER 117 32.66 +/- 0.80 0.001% * 0.5196% (0.98 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.41 A, kept. Peak 618 (2.36, 8.66, 115.11 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 4.88, residual support = 27.9: HB2 GLN 116 - HN SER 117 3.12 +/- 0.21 99.901% * 98.7691% (0.97 4.88 27.89) = 100.000% kept HB2 PRO 58 - HN SER 117 10.85 +/- 0.99 0.063% * 0.3049% (0.73 0.02 0.02) = 0.000% HB3 PHE 97 - HN SER 117 11.99 +/- 0.42 0.034% * 0.4199% (1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HN SER 117 21.72 +/- 0.90 0.001% * 0.3765% (0.90 0.02 0.02) = 0.000% QG GLU- 79 - HN SER 117 23.53 +/- 0.86 0.001% * 0.1296% (0.31 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.06 A, kept. Peak 620 (2.53, 8.17, 116.99 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 7.36, residual support = 123.1: HG2 GLN 116 - HN GLN 116 3.48 +/- 0.17 99.802% * 99.4322% (0.73 7.36 123.14) = 99.999% kept HB3 PHE 95 - HN GLN 116 9.88 +/- 0.32 0.197% * 0.2978% (0.80 0.02 0.02) = 0.001% HG2 GLU- 25 - HN GLN 116 31.92 +/- 0.66 0.000% * 0.2700% (0.73 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.02 A, kept. Peak 621 (2.37, 8.17, 116.99 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 7.64, residual support = 123.1: O HB2 GLN 116 - HN GLN 116 2.06 +/- 0.04 99.975% * 99.1554% (0.98 7.64 123.14) = 100.000% kept HB2 PRO 58 - HN GLN 116 8.59 +/- 0.93 0.023% * 0.1187% (0.45 0.02 0.02) = 0.000% HB3 PHE 97 - HN GLN 116 12.73 +/- 0.32 0.002% * 0.2375% (0.90 0.02 0.02) = 0.000% HB2 GLU- 100 - HN GLN 116 22.93 +/- 0.71 0.000% * 0.2648% (1.00 0.02 0.02) = 0.000% QG GLU- 79 - HN GLN 116 22.02 +/- 0.86 0.000% * 0.1499% (0.57 0.02 0.02) = 0.000% QG GLN 32 - HN GLN 116 26.58 +/- 0.70 0.000% * 0.0736% (0.28 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 622 (1.99, 8.17, 116.99 ppm): 11 chemical-shift based assignments, quality = 0.796, support = 7.47, residual support = 99.7: HB2 LEU 115 - HN GLN 116 3.49 +/- 0.28 88.168% * 67.5029% (0.80 7.61 103.86) = 96.018% kept QB GLU- 114 - HN GLN 116 5.27 +/- 0.22 7.799% * 31.6252% (0.69 4.16 0.44) = 3.979% kept HB2 LYS+ 111 - HN GLN 116 6.05 +/- 0.24 3.625% * 0.0342% (0.15 0.02 0.02) = 0.002% HG3 PRO 58 - HN GLN 116 8.98 +/- 0.70 0.373% * 0.1851% (0.84 0.02 0.02) = 0.001% HB2 LEU 67 - HN GLN 116 15.15 +/- 0.82 0.015% * 0.0911% (0.41 0.02 0.02) = 0.000% HG2 PRO 68 - HN GLN 116 18.73 +/- 0.56 0.004% * 0.1851% (0.84 0.02 0.02) = 0.000% HB VAL 18 - HN GLN 116 16.55 +/- 0.79 0.009% * 0.0438% (0.20 0.02 0.02) = 0.000% HB ILE 19 - HN GLN 116 21.29 +/- 0.60 0.002% * 0.1693% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HN GLN 116 20.15 +/- 0.84 0.003% * 0.0438% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN GLN 116 20.92 +/- 0.61 0.002% * 0.0438% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLN 116 31.28 +/- 0.50 0.000% * 0.0756% (0.34 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.21 A, kept. Peak 623 (1.46, 8.17, 116.99 ppm): 10 chemical-shift based assignments, quality = 0.761, support = 8.56, residual support = 103.9: HG LEU 115 - HN GLN 116 2.36 +/- 0.93 88.369% * 43.4719% (0.73 8.62 103.86) = 86.414% kept HB3 LEU 115 - HN GLN 116 3.97 +/- 0.15 10.818% * 55.8271% (0.98 8.20 103.86) = 13.585% kept QB ALA 120 - HN GLN 116 6.62 +/- 0.21 0.754% * 0.1009% (0.73 0.02 0.30) = 0.002% QG LYS+ 66 - HN GLN 116 10.16 +/- 0.66 0.047% * 0.0522% (0.38 0.02 0.02) = 0.000% HG LEU 67 - HN GLN 116 15.47 +/- 1.86 0.003% * 0.1390% (1.00 0.02 0.02) = 0.000% HG LEU 40 - HN GLN 116 16.05 +/- 0.40 0.003% * 0.1362% (0.98 0.02 0.02) = 0.000% HB3 LEU 67 - HN GLN 116 15.45 +/- 1.01 0.004% * 0.0309% (0.22 0.02 0.02) = 0.000% HB3 LEU 40 - HN GLN 116 17.64 +/- 0.45 0.002% * 0.0676% (0.49 0.02 0.02) = 0.000% HG LEU 73 - HN GLN 116 19.59 +/- 0.47 0.001% * 0.0787% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN GLN 116 22.16 +/- 1.64 0.000% * 0.0955% (0.69 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 624 (0.45, 8.17, 116.99 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 7.61, residual support = 103.9: QD1 LEU 115 - HN GLN 116 3.71 +/- 0.37 99.987% * 99.6305% (0.49 7.61 103.86) = 100.000% kept QG1 VAL 75 - HN GLN 116 16.78 +/- 0.65 0.013% * 0.3695% (0.69 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.02 A, kept. Peak 625 (0.58, 8.17, 116.99 ppm): 9 chemical-shift based assignments, quality = 0.566, support = 10.0, residual support = 103.9: QD2 LEU 115 - HN GLN 116 2.34 +/- 0.38 99.651% * 98.5890% (0.57 10.00 103.86) = 99.999% kept QD2 LEU 63 - HN GLN 116 7.25 +/- 0.84 0.200% * 0.2910% (0.84 0.02 0.02) = 0.001% QD1 LEU 63 - HN GLN 116 7.50 +/- 0.42 0.142% * 0.3124% (0.90 0.02 0.02) = 0.000% QD1 LEU 104 - HN GLN 116 13.45 +/- 0.40 0.004% * 0.1075% (0.31 0.02 0.02) = 0.000% QD1 LEU 73 - HN GLN 116 17.79 +/- 0.60 0.001% * 0.3124% (0.90 0.02 0.02) = 0.000% QG2 VAL 41 - HN GLN 116 16.66 +/- 0.61 0.001% * 0.0969% (0.28 0.02 0.02) = 0.000% QD2 LEU 98 - HN GLN 116 15.79 +/- 0.72 0.002% * 0.0538% (0.15 0.02 0.02) = 0.000% QD2 LEU 80 - HN GLN 116 20.86 +/- 0.64 0.000% * 0.1833% (0.53 0.02 0.02) = 0.000% QD1 LEU 80 - HN GLN 116 22.34 +/- 1.16 0.000% * 0.0538% (0.15 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 626 (1.03, 8.17, 116.99 ppm): 4 chemical-shift based assignments, quality = 0.721, support = 1.48, residual support = 14.3: QD1 ILE 119 - HN GLN 116 4.54 +/- 0.46 85.331% * 89.4458% (0.73 1.50 14.48) = 98.674% kept HG3 LYS+ 112 - HN GLN 116 6.46 +/- 0.57 13.821% * 7.3206% (0.38 0.24 0.02) = 1.308% kept QG2 VAL 108 - HN GLN 116 10.14 +/- 0.38 0.749% * 1.6455% (1.00 0.02 0.02) = 0.016% HB2 LEU 104 - HN GLN 116 14.26 +/- 0.35 0.100% * 1.5881% (0.97 0.02 0.02) = 0.002% Distance limit 4.70 A violated in 0 structures by 0.03 A, kept. Peak 627 (3.45, 8.40, 122.87 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 0.75, residual support = 2.24: HA LYS+ 112 - HN LEU 115 3.39 +/- 0.13 99.953% * 94.6610% (0.90 0.75 2.24) = 99.999% kept HB2 HIS 122 - HN LEU 115 13.66 +/- 0.33 0.024% * 2.8147% (1.00 0.02 0.02) = 0.001% HB THR 46 - HN LEU 115 14.24 +/- 1.28 0.022% * 2.5243% (0.90 0.02 0.02) = 0.001% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 628 (2.34, 8.40, 122.87 ppm): 7 chemical-shift based assignments, quality = 0.223, support = 5.24, residual support = 103.8: HB2 GLN 116 - HN LEU 115 4.55 +/- 0.10 98.310% * 95.8182% (0.22 5.24 103.86) = 99.980% kept HB2 PRO 58 - HN LEU 115 9.79 +/- 0.84 1.126% * 1.3154% (0.80 0.02 0.02) = 0.016% HG2 PRO 52 - HN LEU 115 12.78 +/- 1.29 0.257% * 0.7365% (0.45 0.02 0.02) = 0.002% HB3 PHE 97 - HN LEU 115 12.08 +/- 0.36 0.290% * 0.5603% (0.34 0.02 0.02) = 0.002% HB2 GLU- 79 - HN LEU 115 21.80 +/- 0.68 0.008% * 0.2535% (0.15 0.02 0.02) = 0.000% HB2 GLU- 100 - HN LEU 115 22.51 +/- 0.72 0.007% * 0.2535% (0.15 0.02 0.02) = 0.000% HG3 GLU- 25 - HN LEU 115 31.62 +/- 0.60 0.001% * 1.0627% (0.65 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.39 A, kept. Peak 629 (1.99, 8.40, 122.87 ppm): 11 chemical-shift based assignments, quality = 0.795, support = 7.25, residual support = 222.6: O HB2 LEU 115 - HN LEU 115 2.17 +/- 0.12 88.514% * 63.7734% (0.80 7.37 232.78) = 95.267% kept QB GLU- 114 - HN LEU 115 3.33 +/- 0.26 7.924% * 35.3764% (0.69 4.77 17.29) = 4.731% kept HB2 LYS+ 111 - HN LEU 115 3.74 +/- 0.17 3.548% * 0.0333% (0.15 0.02 0.02) = 0.002% HG3 PRO 58 - HN LEU 115 9.74 +/- 0.62 0.012% * 0.1805% (0.84 0.02 0.02) = 0.000% HB2 LEU 67 - HN LEU 115 15.90 +/- 0.89 0.001% * 0.0888% (0.41 0.02 0.02) = 0.000% HG2 PRO 68 - HN LEU 115 20.04 +/- 0.58 0.000% * 0.1805% (0.84 0.02 0.02) = 0.000% HB VAL 18 - HN LEU 115 16.62 +/- 0.81 0.000% * 0.0428% (0.20 0.02 0.02) = 0.000% HB ILE 19 - HN LEU 115 20.93 +/- 0.61 0.000% * 0.1651% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HN LEU 115 20.60 +/- 0.80 0.000% * 0.0428% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN LEU 115 21.49 +/- 0.69 0.000% * 0.0428% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LEU 115 29.93 +/- 0.52 0.000% * 0.0737% (0.34 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 630 (1.46, 8.40, 122.87 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 7.5, residual support = 232.8: HG LEU 115 - HN LEU 115 3.09 +/- 0.66 64.150% * 42.3551% (0.73 7.52 232.78) = 57.243% kept O HB3 LEU 115 - HN LEU 115 3.36 +/- 0.26 35.691% * 56.8622% (0.98 7.48 232.78) = 42.757% kept QB ALA 120 - HN LEU 115 8.28 +/- 0.15 0.132% * 0.1127% (0.73 0.02 0.02) = 0.000% QG LYS+ 66 - HN LEU 115 11.77 +/- 0.72 0.016% * 0.0582% (0.38 0.02 0.02) = 0.000% HG LEU 67 - HN LEU 115 16.36 +/- 1.85 0.003% * 0.1552% (1.00 0.02 0.02) = 0.000% HG LEU 40 - HN LEU 115 15.98 +/- 0.34 0.003% * 0.1521% (0.98 0.02 0.02) = 0.000% HB3 LEU 40 - HN LEU 115 17.70 +/- 0.39 0.001% * 0.0755% (0.49 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 115 18.82 +/- 0.51 0.001% * 0.0879% (0.57 0.02 0.02) = 0.000% HB3 LEU 67 - HN LEU 115 16.19 +/- 0.97 0.002% * 0.0345% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 115 21.34 +/- 1.64 0.001% * 0.1066% (0.69 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.01 A, kept. Peak 631 (1.14, 8.40, 122.87 ppm): 7 chemical-shift based assignments, quality = 0.526, support = 1.84, residual support = 5.55: QG2 VAL 107 - HN LEU 115 3.10 +/- 0.22 97.231% * 93.2957% (0.53 1.84 5.55) = 99.979% kept HG13 ILE 119 - HN LEU 115 6.96 +/- 0.81 0.948% * 1.3975% (0.73 0.02 9.33) = 0.015% HD3 LYS+ 112 - HN LEU 115 6.29 +/- 0.74 1.765% * 0.2969% (0.15 0.02 2.24) = 0.006% HG2 LYS+ 121 - HN LEU 115 11.29 +/- 0.31 0.046% * 1.4708% (0.76 0.02 0.02) = 0.001% QB ALA 20 - HN LEU 115 18.15 +/- 0.64 0.003% * 1.9202% (1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HN LEU 115 15.09 +/- 0.41 0.008% * 0.2969% (0.15 0.02 0.02) = 0.000% HB3 LEU 31 - HN LEU 115 23.75 +/- 1.00 0.001% * 1.3220% (0.69 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 632 (0.61, 8.40, 122.87 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 9.04, residual support = 232.8: QD2 LEU 115 - HN LEU 115 3.70 +/- 0.45 97.955% * 98.8218% (0.65 9.05 232.78) = 99.998% kept QD1 LEU 63 - HN LEU 115 7.40 +/- 0.39 1.947% * 0.1043% (0.31 0.02 0.02) = 0.002% QD1 LEU 104 - HN LEU 115 13.40 +/- 0.39 0.052% * 0.3029% (0.90 0.02 0.02) = 0.000% QG2 ILE 89 - HN LEU 115 15.24 +/- 0.48 0.023% * 0.1152% (0.34 0.02 0.02) = 0.000% QG1 VAL 83 - HN LEU 115 19.97 +/- 0.79 0.005% * 0.3195% (0.95 0.02 0.02) = 0.000% QD1 LEU 73 - HN LEU 115 16.98 +/- 0.67 0.013% * 0.1043% (0.31 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 115 19.53 +/- 0.60 0.005% * 0.2320% (0.69 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 633 (0.45, 8.40, 122.87 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 7.38, residual support = 232.8: QD1 LEU 115 - HN LEU 115 3.66 +/- 0.22 99.980% * 99.6808% (0.80 7.38 232.78) = 100.000% kept QG1 VAL 75 - HN LEU 115 15.34 +/- 0.66 0.020% * 0.3192% (0.95 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 634 (1.84, 8.62, 122.05 ppm): 14 chemical-shift based assignments, quality = 0.561, support = 6.78, residual support = 138.4: O HB ILE 103 - HN ILE 103 2.07 +/- 0.03 91.482% * 38.5075% (0.53 6.76 138.44) = 87.362% kept HG12 ILE 103 - HN ILE 103 3.13 +/- 0.22 8.461% * 60.2325% (0.80 6.95 138.44) = 12.638% kept HB3 ASP- 105 - HN ILE 103 8.82 +/- 0.11 0.016% * 0.0971% (0.45 0.02 5.48) = 0.000% QB LYS+ 106 - HN ILE 103 7.93 +/- 0.44 0.032% * 0.0428% (0.20 0.02 0.02) = 0.000% HB VAL 41 - HN ILE 103 10.00 +/- 1.08 0.009% * 0.1401% (0.65 0.02 0.02) = 0.000% QB LYS+ 33 - HN ILE 103 15.52 +/- 0.93 0.001% * 0.0739% (0.34 0.02 0.02) = 0.000% HG LEU 123 - HN ILE 103 18.89 +/- 0.58 0.000% * 0.2122% (0.98 0.02 0.02) = 0.000% QB LYS+ 66 - HN ILE 103 16.68 +/- 0.66 0.000% * 0.0971% (0.45 0.02 0.02) = 0.000% HG3 PRO 68 - HN ILE 103 20.34 +/- 1.63 0.000% * 0.1226% (0.57 0.02 0.02) = 0.000% HB3 PRO 52 - HN ILE 103 23.60 +/- 0.79 0.000% * 0.2122% (0.98 0.02 0.02) = 0.000% HG2 PRO 93 - HN ILE 103 20.25 +/- 0.29 0.000% * 0.0482% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ILE 103 27.69 +/- 0.56 0.000% * 0.1054% (0.49 0.02 0.02) = 0.000% QB LYS+ 81 - HN ILE 103 24.90 +/- 1.10 0.000% * 0.0482% (0.22 0.02 0.02) = 0.000% HB3 GLN 90 - HN ILE 103 25.71 +/- 0.70 0.000% * 0.0602% (0.28 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 635 (1.15, 8.62, 122.05 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 6.26, residual support = 138.4: HG13 ILE 103 - HN ILE 103 4.11 +/- 0.12 99.564% * 98.5504% (0.65 6.26 138.44) = 99.999% kept HG2 LYS+ 121 - HN ILE 103 13.10 +/- 0.84 0.109% * 0.4701% (0.97 0.02 0.02) = 0.001% QG2 VAL 107 - HN ILE 103 13.02 +/- 0.21 0.102% * 0.4828% (0.99 0.02 0.02) = 0.001% HB3 LEU 31 - HN ILE 103 12.40 +/- 1.47 0.196% * 0.0853% (0.18 0.02 0.02) = 0.000% QB ALA 20 - HN ILE 103 19.45 +/- 0.60 0.009% * 0.3151% (0.65 0.02 0.02) = 0.000% HG13 ILE 119 - HN ILE 103 16.99 +/- 0.47 0.021% * 0.0964% (0.20 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.28 A, kept. Peak 636 (0.98, 8.62, 122.05 ppm): 8 chemical-shift based assignments, quality = 0.79, support = 6.09, residual support = 138.4: QG2 ILE 103 - HN ILE 103 3.50 +/- 0.04 39.356% * 70.5750% (1.00 6.33 138.44) = 61.939% kept QD1 ILE 103 - HN ILE 103 3.22 +/- 0.59 59.896% * 28.4931% (0.45 5.70 138.44) = 38.057% kept QD2 LEU 40 - HN ILE 103 6.86 +/- 0.34 0.707% * 0.2151% (0.97 0.02 0.02) = 0.003% QD1 LEU 67 - HN ILE 103 12.49 +/- 1.68 0.026% * 0.2185% (0.98 0.02 0.02) = 0.000% QD2 LEU 71 - HN ILE 103 14.80 +/- 0.36 0.007% * 0.1262% (0.57 0.02 0.02) = 0.000% HB VAL 75 - HN ILE 103 16.50 +/- 0.50 0.003% * 0.0916% (0.41 0.02 0.02) = 0.000% QG2 ILE 119 - HN ILE 103 15.72 +/- 0.29 0.005% * 0.0620% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN ILE 103 20.92 +/- 0.40 0.001% * 0.2185% (0.98 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 637 (1.55, 9.38, 128.74 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 7.42, residual support = 219.5: HG LEU 104 - HN LEU 104 2.93 +/- 0.30 98.492% * 97.6149% (0.45 7.42 219.54) = 99.994% kept HG2 LYS+ 106 - HN LEU 104 6.49 +/- 0.68 1.228% * 0.4032% (0.69 0.02 0.02) = 0.005% HB3 LYS+ 121 - HN LEU 104 8.15 +/- 0.59 0.267% * 0.2632% (0.45 0.02 0.02) = 0.001% HB3 LYS+ 111 - HN LEU 104 14.85 +/- 0.38 0.007% * 0.3323% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN LEU 104 17.49 +/- 1.46 0.003% * 0.5818% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN LEU 104 17.29 +/- 0.78 0.003% * 0.3560% (0.61 0.02 0.02) = 0.000% QG LYS+ 81 - HN LEU 104 24.65 +/- 0.62 0.000% * 0.4486% (0.76 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.01 A, kept. Peak 638 (1.00, 9.38, 128.74 ppm): 7 chemical-shift based assignments, quality = 0.25, support = 7.22, residual support = 178.1: O HB2 LEU 104 - HN LEU 104 2.37 +/- 0.06 79.777% * 41.4422% (0.22 7.38 219.54) = 77.046% kept QG2 ILE 103 - HN LEU 104 3.07 +/- 0.10 17.203% * 57.2156% (0.34 6.65 38.98) = 22.937% kept QD2 LEU 40 - HN LEU 104 4.19 +/- 0.31 2.969% * 0.2454% (0.49 0.02 0.02) = 0.017% QD1 LEU 67 - HN LEU 104 9.33 +/- 2.09 0.045% * 0.2260% (0.45 0.02 0.02) = 0.000% QD1 ILE 119 - HN LEU 104 12.16 +/- 0.33 0.004% * 0.2454% (0.49 0.02 0.02) = 0.000% HB VAL 75 - HN LEU 104 15.34 +/- 0.29 0.001% * 0.4997% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN LEU 104 18.56 +/- 0.32 0.000% * 0.1257% (0.25 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 639 (0.72, 9.38, 128.74 ppm): 5 chemical-shift based assignments, quality = 0.795, support = 7.86, residual support = 208.5: QD2 LEU 104 - HN LEU 104 2.72 +/- 0.29 90.411% * 65.8463% (0.80 8.02 219.54) = 94.826% kept QD1 LEU 98 - HN LEU 104 4.18 +/- 0.44 9.579% * 33.9122% (0.69 4.82 6.25) = 5.174% kept QD1 ILE 19 - HN LEU 104 16.08 +/- 0.51 0.002% * 0.1326% (0.65 0.02 0.02) = 0.000% QG2 VAL 18 - HN LEU 104 14.03 +/- 0.59 0.006% * 0.0456% (0.22 0.02 0.02) = 0.000% QG2 THR 46 - HN LEU 104 16.58 +/- 0.62 0.002% * 0.0633% (0.31 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 640 (3.00, 7.80, 116.22 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 7.65, residual support = 59.7: HB2 PHE 97 - HN ASP- 105 2.12 +/- 0.17 99.646% * 98.8464% (0.69 7.65 59.66) = 100.000% kept QE LYS+ 106 - HN ASP- 105 6.02 +/- 0.86 0.270% * 0.0938% (0.25 0.02 20.18) = 0.000% QE LYS+ 99 - HN ASP- 105 8.00 +/- 0.70 0.049% * 0.3375% (0.90 0.02 0.02) = 0.000% QE LYS+ 102 - HN ASP- 105 8.48 +/- 0.56 0.032% * 0.1547% (0.41 0.02 0.02) = 0.000% QE LYS+ 38 - HN ASP- 105 15.09 +/- 0.94 0.001% * 0.2434% (0.65 0.02 0.02) = 0.000% HB3 TRP 27 - HN ASP- 105 17.20 +/- 0.57 0.000% * 0.2732% (0.73 0.02 0.02) = 0.000% HB3 PHE 60 - HN ASP- 105 13.73 +/- 0.93 0.002% * 0.0509% (0.14 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 641 (2.37, 7.80, 116.22 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 5.48, residual support = 59.7: HB3 PHE 97 - HN ASP- 105 3.21 +/- 0.52 99.853% * 98.6848% (0.90 5.48 59.66) = 99.999% kept HB2 GLU- 100 - HN ASP- 105 10.63 +/- 0.63 0.121% * 0.4019% (1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HN ASP- 105 14.99 +/- 0.39 0.014% * 0.3939% (0.98 0.02 0.02) = 0.000% HB2 PRO 58 - HN ASP- 105 17.98 +/- 0.87 0.005% * 0.1802% (0.45 0.02 0.02) = 0.000% QG GLN 32 - HN ASP- 105 17.52 +/- 1.09 0.006% * 0.1117% (0.28 0.02 0.02) = 0.000% QG GLU- 79 - HN ASP- 105 20.45 +/- 1.25 0.002% * 0.2275% (0.57 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 642 (2.24, 7.80, 116.22 ppm): 11 chemical-shift based assignments, quality = 0.801, support = 4.51, residual support = 39.8: O HB2 ASP- 105 - HN ASP- 105 3.72 +/- 0.09 99.634% * 97.3606% (0.80 4.51 39.80) = 99.999% kept HG12 ILE 119 - HN ASP- 105 11.67 +/- 0.77 0.118% * 0.3704% (0.69 0.02 0.02) = 0.000% HG2 GLU- 100 - HN ASP- 105 11.87 +/- 0.46 0.099% * 0.2625% (0.49 0.02 0.02) = 0.000% HB2 ASP- 44 - HN ASP- 105 12.47 +/- 0.50 0.073% * 0.1067% (0.20 0.02 0.02) = 0.000% HB3 PHE 72 - HN ASP- 105 13.33 +/- 0.67 0.050% * 0.1499% (0.28 0.02 0.02) = 0.000% HG3 MET 92 - HN ASP- 105 18.78 +/- 0.42 0.006% * 0.5392% (1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HN ASP- 105 21.53 +/- 0.70 0.003% * 0.5285% (0.98 0.02 0.02) = 0.000% HB3 ASP- 76 - HN ASP- 105 21.18 +/- 0.53 0.003% * 0.3053% (0.57 0.02 0.02) = 0.000% QG GLU- 15 - HN ASP- 105 17.92 +/- 1.35 0.009% * 0.0730% (0.14 0.02 0.02) = 0.000% QG GLN 90 - HN ASP- 105 21.85 +/- 0.83 0.003% * 0.1839% (0.34 0.02 0.02) = 0.000% QG GLU- 14 - HN ASP- 105 22.80 +/- 1.42 0.002% * 0.1200% (0.22 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 643 (1.87, 7.80, 116.22 ppm): 13 chemical-shift based assignments, quality = 0.775, support = 4.38, residual support = 38.2: O HB3 ASP- 105 - HN ASP- 105 2.93 +/- 0.13 93.091% * 34.1310% (0.76 4.39 39.80) = 93.017% kept QB LYS+ 106 - HN ASP- 105 4.98 +/- 0.15 4.017% * 46.6427% (0.98 4.68 20.18) = 5.486% kept HB ILE 103 - HN ASP- 105 5.33 +/- 0.25 2.867% * 17.8338% (0.69 2.55 5.48) = 1.497% kept HB3 LYS+ 38 - HN ASP- 105 14.31 +/- 0.47 0.007% * 0.1477% (0.73 0.02 0.02) = 0.000% HB ILE 56 - HN ASP- 105 15.91 +/- 0.48 0.004% * 0.1764% (0.87 0.02 0.02) = 0.000% QB LYS+ 33 - HN ASP- 105 16.31 +/- 0.65 0.003% * 0.1764% (0.87 0.02 0.02) = 0.000% HG3 PRO 68 - HN ASP- 105 17.13 +/- 1.56 0.003% * 0.1316% (0.65 0.02 0.02) = 0.000% HB3 GLN 30 - HN ASP- 105 16.73 +/- 0.84 0.003% * 0.1070% (0.53 0.02 0.02) = 0.000% HB2 MET 92 - HN ASP- 105 17.10 +/- 0.35 0.002% * 0.0763% (0.38 0.02 0.02) = 0.000% HB3 GLN 90 - HN ASP- 105 23.83 +/- 0.41 0.000% * 0.1878% (0.92 0.02 0.02) = 0.000% HB3 PRO 58 - HN ASP- 105 18.88 +/- 0.44 0.001% * 0.0453% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ASP- 105 23.12 +/- 0.56 0.000% * 0.1477% (0.73 0.02 0.02) = 0.000% QB LYS+ 81 - HN ASP- 105 24.54 +/- 0.64 0.000% * 0.1963% (0.97 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 644 (1.55, 7.80, 116.22 ppm): 7 chemical-shift based assignments, quality = 0.538, support = 5.62, residual support = 30.2: HG LEU 104 - HN ASP- 105 4.61 +/- 0.20 56.575% * 52.0697% (0.45 6.66 36.29) = 62.165% kept HG2 LYS+ 106 - HN ASP- 105 4.99 +/- 0.53 38.331% * 46.7531% (0.69 3.90 20.18) = 37.818% kept HB3 LYS+ 121 - HN ASP- 105 7.02 +/- 0.57 4.916% * 0.1563% (0.45 0.02 0.02) = 0.016% HB3 LYS+ 111 - HN ASP- 105 12.64 +/- 0.40 0.134% * 0.1974% (0.57 0.02 0.02) = 0.001% HD3 LYS+ 74 - HN ASP- 105 16.50 +/- 0.82 0.028% * 0.2115% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN ASP- 105 18.82 +/- 1.38 0.013% * 0.3456% (0.99 0.02 0.02) = 0.000% QG LYS+ 81 - HN ASP- 105 24.17 +/- 0.54 0.003% * 0.2665% (0.76 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.03 A, kept. Peak 645 (1.00, 7.80, 116.22 ppm): 7 chemical-shift based assignments, quality = 0.281, support = 4.77, residual support = 21.0: HB2 LEU 104 - HN ASP- 105 2.86 +/- 0.13 40.422% * 58.1040% (0.22 6.57 36.29) = 50.381% kept QG2 ILE 103 - HN ASP- 105 2.67 +/- 0.28 58.131% * 39.7824% (0.34 2.94 5.48) = 49.607% kept QD2 LEU 40 - HN ASP- 105 5.09 +/- 0.36 1.368% * 0.3864% (0.49 0.02 0.02) = 0.011% QD1 LEU 67 - HN ASP- 105 9.37 +/- 2.24 0.064% * 0.3559% (0.45 0.02 0.02) = 0.000% QD1 ILE 119 - HN ASP- 105 10.91 +/- 0.32 0.012% * 0.3864% (0.49 0.02 0.02) = 0.000% HB VAL 75 - HN ASP- 105 14.87 +/- 0.20 0.002% * 0.7869% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN ASP- 105 17.93 +/- 0.35 0.001% * 0.1980% (0.25 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 646 (2.24, 8.97, 118.18 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 3.62, residual support = 20.2: HB2 ASP- 105 - HN LYS+ 106 2.28 +/- 0.16 99.942% * 97.7025% (0.98 3.62 20.18) = 100.000% kept HB2 MET 96 - HN LYS+ 106 8.55 +/- 0.30 0.040% * 0.1700% (0.31 0.02 2.16) = 0.000% HG12 ILE 119 - HN LYS+ 106 10.16 +/- 0.58 0.016% * 0.2264% (0.41 0.02 0.02) = 0.000% HG3 MET 92 - HN LYS+ 106 15.79 +/- 0.52 0.001% * 0.4940% (0.90 0.02 0.02) = 0.000% HG2 GLU- 100 - HN LYS+ 106 16.17 +/- 0.46 0.001% * 0.4209% (0.76 0.02 0.02) = 0.000% HB3 ASP- 76 - HN LYS+ 106 20.65 +/- 0.44 0.000% * 0.4601% (0.84 0.02 0.02) = 0.000% HB2 GLU- 29 - HN LYS+ 106 23.99 +/- 0.70 0.000% * 0.4411% (0.80 0.02 0.02) = 0.000% QG GLN 90 - HN LYS+ 106 20.11 +/- 0.75 0.000% * 0.0850% (0.15 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 647 (1.87, 8.97, 118.18 ppm): 13 chemical-shift based assignments, quality = 0.946, support = 5.12, residual support = 116.2: O QB LYS+ 106 - HN LYS+ 106 3.14 +/- 0.25 73.217% * 64.5167% (0.98 5.40 134.24) = 84.160% kept HB3 ASP- 105 - HN LYS+ 106 3.74 +/- 0.11 26.422% * 33.6464% (0.76 3.61 20.18) = 15.839% kept HB ILE 103 - HN LYS+ 106 7.87 +/- 0.30 0.327% * 0.1675% (0.69 0.02 0.02) = 0.001% HB ILE 56 - HN LYS+ 106 13.10 +/- 0.48 0.014% * 0.2115% (0.87 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 106 14.36 +/- 0.46 0.008% * 0.0915% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LYS+ 106 18.44 +/- 0.68 0.002% * 0.1771% (0.73 0.02 0.02) = 0.000% QB LYS+ 33 - HN LYS+ 106 19.30 +/- 0.59 0.001% * 0.2115% (0.87 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 106 19.48 +/- 1.41 0.001% * 0.1577% (0.65 0.02 0.02) = 0.000% HB3 GLN 30 - HN LYS+ 106 19.25 +/- 0.84 0.002% * 0.1283% (0.53 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 106 21.54 +/- 0.35 0.001% * 0.2251% (0.92 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 106 20.84 +/- 0.64 0.001% * 0.1771% (0.73 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 106 17.23 +/- 0.42 0.003% * 0.0543% (0.22 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 106 24.09 +/- 0.60 0.000% * 0.2353% (0.97 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 650 (0.25, 8.97, 118.18 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 2.23, residual support = 2.35: QG2 THR 118 - HN LYS+ 106 3.99 +/- 0.53 100.000% *100.0000% (0.53 2.23 2.35) = 100.000% kept Distance limit 4.53 A violated in 0 structures by 0.01 A, kept. Peak 651 (3.20, 9.57, 125.50 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 2.31, residual support = 45.5: HB2 PHE 95 - HN VAL 107 2.03 +/- 0.24 100.000% *100.0000% (1.00 2.31 45.55) = 100.000% kept Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 652 (2.41, 9.57, 125.50 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 3.33, residual support = 55.0: O HB VAL 107 - HN VAL 107 2.33 +/- 0.05 99.977% * 98.4307% (0.99 3.33 55.05) = 100.000% kept HB3 PHE 45 - HN VAL 107 10.69 +/- 0.25 0.011% * 0.4093% (0.69 0.02 0.02) = 0.000% QE LYS+ 112 - HN VAL 107 10.84 +/- 0.61 0.011% * 0.4093% (0.69 0.02 0.02) = 0.000% QG GLU- 79 - HN VAL 107 17.29 +/- 1.00 0.001% * 0.2236% (0.38 0.02 0.02) = 0.000% QG GLN 32 - HN VAL 107 19.80 +/- 0.99 0.000% * 0.4093% (0.69 0.02 0.02) = 0.000% HG2 GLU- 29 - HN VAL 107 23.84 +/- 0.77 0.000% * 0.1179% (0.20 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 653 (1.88, 9.57, 125.50 ppm): 13 chemical-shift based assignments, quality = 0.526, support = 4.87, residual support = 25.3: QB LYS+ 106 - HN VAL 107 3.33 +/- 0.12 96.891% * 95.1012% (0.53 4.87 25.34) = 99.992% kept HB3 ASP- 105 - HN VAL 107 6.13 +/- 0.25 2.684% * 0.1850% (0.25 0.02 0.02) = 0.005% HB ILE 56 - HN VAL 107 9.59 +/- 0.55 0.179% * 0.6850% (0.92 0.02 0.02) = 0.001% HB2 MET 92 - HN VAL 107 11.35 +/- 0.31 0.063% * 0.6655% (0.90 0.02 0.02) = 0.000% HB ILE 103 - HN VAL 107 9.99 +/- 0.37 0.142% * 0.1469% (0.20 0.02 0.02) = 0.000% HB3 PRO 58 - HN VAL 107 14.36 +/- 0.40 0.015% * 0.5389% (0.73 0.02 0.02) = 0.000% HB3 GLN 30 - HN VAL 107 17.24 +/- 0.79 0.005% * 0.7274% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN VAL 107 19.07 +/- 1.19 0.003% * 0.7355% (0.99 0.02 0.02) = 0.000% HB3 GLN 90 - HN VAL 107 18.32 +/- 0.25 0.004% * 0.3051% (0.41 0.02 0.02) = 0.000% QB LYS+ 33 - HN VAL 107 18.21 +/- 0.54 0.004% * 0.2531% (0.34 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN VAL 107 17.09 +/- 0.59 0.005% * 0.1652% (0.22 0.02 0.02) = 0.000% QB LYS+ 81 - HN VAL 107 21.12 +/- 0.46 0.002% * 0.3612% (0.49 0.02 0.02) = 0.000% HG3 PRO 68 - HN VAL 107 18.88 +/- 1.11 0.003% * 0.1300% (0.18 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 654 (1.12, 9.57, 125.50 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 3.52, residual support = 55.0: QG1 VAL 107 - HN VAL 107 2.92 +/- 0.13 99.778% * 89.8524% (0.20 3.52 55.05) = 99.995% kept HG13 ILE 119 - HN VAL 107 8.74 +/- 0.74 0.153% * 2.5540% (0.99 0.02 0.02) = 0.004% HG2 LYS+ 121 - HN VAL 107 10.76 +/- 0.37 0.042% * 0.6425% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN VAL 107 13.00 +/- 0.66 0.014% * 1.5629% (0.61 0.02 0.02) = 0.000% HB3 LEU 31 - HN VAL 107 16.70 +/- 1.03 0.003% * 2.5711% (1.00 0.02 0.02) = 0.000% QB ALA 20 - HN VAL 107 15.33 +/- 0.44 0.005% * 1.5629% (0.61 0.02 0.02) = 0.000% QG1 VAL 24 - HN VAL 107 15.62 +/- 1.51 0.006% * 1.2543% (0.49 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 655 (2.05, 9.14, 128.89 ppm): 12 chemical-shift based assignments, quality = 0.946, support = 3.76, residual support = 60.3: O HB VAL 108 - HN VAL 108 2.83 +/- 0.46 99.786% * 96.9662% (0.95 3.76 60.33) = 99.999% kept HB2 PRO 93 - HN VAL 108 9.09 +/- 0.58 0.142% * 0.5156% (0.95 0.02 0.02) = 0.001% HB ILE 119 - HN VAL 108 12.04 +/- 0.51 0.027% * 0.4165% (0.76 0.02 0.02) = 0.000% HG3 PRO 52 - HN VAL 108 12.12 +/- 0.94 0.025% * 0.0954% (0.18 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN VAL 108 16.43 +/- 0.45 0.004% * 0.5342% (0.98 0.02 0.02) = 0.000% HG2 PRO 58 - HN VAL 108 13.35 +/- 0.47 0.013% * 0.0954% (0.18 0.02 0.02) = 0.000% HB2 GLN 30 - HN VAL 108 21.33 +/- 0.96 0.001% * 0.4165% (0.76 0.02 0.02) = 0.000% HB3 GLU- 100 - HN VAL 108 21.18 +/- 0.34 0.001% * 0.3744% (0.69 0.02 0.02) = 0.000% HG3 GLN 30 - HN VAL 108 22.72 +/- 0.92 0.001% * 0.2443% (0.45 0.02 0.02) = 0.000% HB3 PRO 68 - HN VAL 108 22.85 +/- 0.34 0.001% * 0.0841% (0.15 0.02 0.02) = 0.000% HB2 GLU- 14 - HN VAL 108 27.99 +/- 1.38 0.000% * 0.1213% (0.22 0.02 0.02) = 0.000% HG2 MET 11 - HN VAL 108 35.94 +/- 2.57 0.000% * 0.1359% (0.25 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 656 (1.13, 9.14, 128.89 ppm): 7 chemical-shift based assignments, quality = 0.278, support = 2.97, residual support = 9.35: QG2 VAL 107 - HN VAL 108 3.43 +/- 0.06 99.781% * 91.5326% (0.28 2.97 9.35) = 99.996% kept HG13 ILE 119 - HN VAL 108 11.00 +/- 0.90 0.102% * 2.1003% (0.95 0.02 0.02) = 0.002% HD3 LYS+ 112 - HN VAL 108 12.03 +/- 0.88 0.061% * 0.7573% (0.34 0.02 0.02) = 0.001% HG2 LYS+ 121 - HN VAL 108 12.70 +/- 0.36 0.039% * 1.0807% (0.49 0.02 0.02) = 0.000% QB ALA 20 - HN VAL 108 17.48 +/- 0.48 0.006% * 1.9259% (0.87 0.02 0.02) = 0.000% HB3 LEU 31 - HN VAL 108 19.95 +/- 1.08 0.003% * 2.0495% (0.92 0.02 0.02) = 0.000% QG1 VAL 24 - HN VAL 108 17.09 +/- 1.56 0.008% * 0.5536% (0.25 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 658 (1.07, 9.14, 128.89 ppm): 4 chemical-shift based assignments, quality = 0.246, support = 0.0197, residual support = 9.21: QG1 VAL 107 - HN VAL 108 4.13 +/- 0.07 99.514% * 8.8393% (0.25 0.02 9.35) = 98.501% kept HG LEU 63 - HN VAL 108 11.59 +/- 0.41 0.210% * 34.2108% (0.97 0.02 0.02) = 0.805% HG3 LYS+ 112 - HN VAL 108 11.35 +/- 0.83 0.257% * 21.5009% (0.61 0.02 0.02) = 0.620% QG2 VAL 24 - HN VAL 108 17.45 +/- 0.80 0.019% * 35.4490% (1.00 0.02 0.02) = 0.074% Distance limit 3.39 A violated in 19 structures by 0.74 A, eliminated. Peak unassigned. Peak 659 (3.73, 9.10, 128.88 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 4.64, residual support = 27.1: O HA VAL 75 - HN ASP- 76 2.20 +/- 0.01 99.997% * 98.7019% (0.69 4.64 27.11) = 100.000% kept HA ALA 61 - HN ASP- 76 14.00 +/- 0.52 0.002% * 0.4253% (0.69 0.02 0.02) = 0.000% HD3 PRO 58 - HN ASP- 76 15.34 +/- 0.50 0.001% * 0.5715% (0.92 0.02 0.02) = 0.000% HD2 PRO 68 - HN ASP- 76 21.94 +/- 0.68 0.000% * 0.3014% (0.49 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 660 (2.90, 9.10, 128.88 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.71, residual support = 36.2: O HB2 ASP- 76 - HN ASP- 76 2.53 +/- 0.34 99.623% * 98.7709% (1.00 3.71 36.16) = 99.999% kept HB2 ASP- 78 - HN ASP- 76 6.96 +/- 0.35 0.369% * 0.3870% (0.73 0.02 4.46) = 0.001% HB2 ASN 28 - HN ASP- 76 13.66 +/- 0.31 0.006% * 0.0822% (0.15 0.02 0.02) = 0.000% QE LYS+ 33 - HN ASP- 76 17.00 +/- 1.09 0.002% * 0.1187% (0.22 0.02 0.02) = 0.000% HB2 ASN 69 - HN ASP- 76 23.00 +/- 0.44 0.000% * 0.5225% (0.98 0.02 0.02) = 0.000% QE LYS+ 66 - HN ASP- 76 20.91 +/- 0.76 0.000% * 0.1187% (0.22 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.01 A, kept. Peak 661 (2.25, 9.10, 128.88 ppm): 11 chemical-shift based assignments, quality = 0.278, support = 3.74, residual support = 36.2: O HB3 ASP- 76 - HN ASP- 76 2.75 +/- 0.44 99.719% * 89.7306% (0.28 3.74 36.16) = 99.997% kept HB2 ASP- 44 - HN ASP- 76 8.36 +/- 0.36 0.177% * 0.7728% (0.45 0.02 0.02) = 0.002% QG GLN 90 - HN ASP- 76 10.76 +/- 0.85 0.057% * 1.1150% (0.65 0.02 0.02) = 0.001% HB3 PHE 72 - HN ASP- 76 11.89 +/- 0.64 0.022% * 0.9758% (0.57 0.02 0.02) = 0.000% HB2 GLU- 29 - HN ASP- 76 13.83 +/- 0.39 0.009% * 1.6305% (0.95 0.02 0.02) = 0.000% HG3 MET 92 - HN ASP- 76 13.69 +/- 0.87 0.009% * 1.4951% (0.87 0.02 0.02) = 0.000% HG12 ILE 119 - HN ASP- 76 19.34 +/- 0.80 0.001% * 1.6305% (0.95 0.02 0.02) = 0.000% QG GLU- 14 - HN ASP- 76 18.21 +/- 1.71 0.002% * 0.8390% (0.49 0.02 0.02) = 0.000% QG GLU- 15 - HN ASP- 76 17.58 +/- 1.21 0.003% * 0.5879% (0.34 0.02 0.02) = 0.000% HB2 ASP- 105 - HN ASP- 76 19.50 +/- 0.26 0.001% * 0.8390% (0.49 0.02 0.02) = 0.000% HG2 GLU- 100 - HN ASP- 76 24.27 +/- 0.74 0.000% * 0.3837% (0.22 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 662 (0.45, 9.10, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 4.97, residual support = 27.1: QG1 VAL 75 - HN ASP- 76 3.04 +/- 0.24 99.992% * 99.7156% (0.69 4.97 27.11) = 100.000% kept QD1 LEU 115 - HN ASP- 76 14.87 +/- 0.43 0.008% * 0.2844% (0.49 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 663 (0.13, 9.10, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 4.64, residual support = 27.1: QG2 VAL 75 - HN ASP- 76 3.98 +/- 0.21 99.809% * 99.6073% (0.98 4.64 27.11) = 99.999% kept QG2 VAL 42 - HN ASP- 76 11.84 +/- 1.24 0.191% * 0.3927% (0.90 0.02 0.02) = 0.001% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 664 (3.69, 8.60, 114.88 ppm): 6 chemical-shift based assignments, quality = 0.427, support = 2.2, residual support = 9.44: O HA2 GLY 109 - HN GLY 109 2.87 +/- 0.19 99.962% * 94.2644% (0.43 2.20 9.44) = 100.000% kept HA THR 118 - HN GLY 109 12.81 +/- 0.22 0.013% * 1.3100% (0.65 0.02 0.02) = 0.000% HA ILE 119 - HN GLY 109 14.16 +/- 0.34 0.007% * 1.4575% (0.73 0.02 0.02) = 0.000% HB2 TRP 49 - HN GLY 109 14.75 +/- 0.74 0.006% * 1.3941% (0.70 0.02 0.02) = 0.000% HA ALA 84 - HN GLY 109 14.84 +/- 0.68 0.006% * 1.1542% (0.58 0.02 0.02) = 0.000% HA VAL 75 - HN GLY 109 14.48 +/- 0.59 0.006% * 0.4199% (0.21 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 666 (1.22, 8.60, 114.88 ppm): 8 chemical-shift based assignments, quality = 0.684, support = 0.0196, residual support = 0.0196: HG3 LYS+ 111 - HN GLY 109 5.65 +/- 0.36 95.540% * 20.3763% (0.70 0.02 0.02) = 98.211% kept HD2 LYS+ 112 - HN GLY 109 11.53 +/- 1.74 3.145% * 4.3683% (0.15 0.02 0.02) = 0.693% HG12 ILE 89 - HN GLY 109 13.50 +/- 0.90 0.582% * 21.3024% (0.73 0.02 0.02) = 0.626% HG2 LYS+ 74 - HN GLY 109 13.39 +/- 0.58 0.597% * 13.3882% (0.46 0.02 0.02) = 0.403% HG3 LYS+ 99 - HN GLY 109 21.17 +/- 0.36 0.037% * 12.4970% (0.43 0.02 0.02) = 0.023% HG LEU 71 - HN GLY 109 22.36 +/- 0.84 0.027% * 14.2794% (0.49 0.02 0.02) = 0.019% HG13 ILE 19 - HN GLY 109 21.70 +/- 0.57 0.032% * 8.2844% (0.28 0.02 0.02) = 0.013% HB3 LEU 71 - HN GLY 109 21.10 +/- 0.76 0.039% * 5.5041% (0.19 0.02 0.02) = 0.011% Distance limit 4.47 A violated in 20 structures by 1.17 A, eliminated. Peak unassigned. Peak 667 (0.90, 8.60, 114.88 ppm): 4 chemical-shift based assignments, quality = 0.655, support = 3.09, residual support = 7.59: QG1 VAL 108 - HN GLY 109 2.28 +/- 0.13 99.996% * 98.9381% (0.65 3.09 7.59) = 100.000% kept QD1 LEU 40 - HN GLY 109 14.44 +/- 0.37 0.002% * 0.5069% (0.52 0.02 0.02) = 0.000% HB3 LEU 63 - HN GLY 109 14.24 +/- 0.42 0.002% * 0.2517% (0.26 0.02 0.02) = 0.000% QD2 LEU 67 - HN GLY 109 17.20 +/- 1.02 0.001% * 0.3034% (0.31 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 668 (3.69, 8.75, 122.21 ppm): 6 chemical-shift based assignments, quality = 0.566, support = 2.35, residual support = 6.28: O HA2 GLY 109 - HN ALA 110 3.51 +/- 0.18 99.853% * 94.6063% (0.57 2.35 6.28) = 99.998% kept HA THR 118 - HN ALA 110 12.35 +/- 0.30 0.054% * 1.2319% (0.87 0.02 0.02) = 0.001% HA ILE 119 - HN ALA 110 13.17 +/- 0.42 0.037% * 1.3706% (0.97 0.02 0.02) = 0.001% HB2 TRP 49 - HN ALA 110 14.13 +/- 0.63 0.025% * 1.3110% (0.92 0.02 0.02) = 0.000% HA ALA 84 - HN ALA 110 15.89 +/- 0.61 0.012% * 1.0853% (0.76 0.02 0.02) = 0.000% HA VAL 75 - HN ALA 110 14.68 +/- 0.64 0.019% * 0.3949% (0.28 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.28 A, kept. Peak 669 (1.84, 8.75, 122.21 ppm): 14 chemical-shift based assignments, quality = 0.222, support = 0.748, residual support = 6.59: HG2 PRO 93 - HN ALA 110 2.82 +/- 0.50 97.026% * 54.6666% (0.22 0.75 6.62) = 99.667% kept HB3 PRO 52 - HN ALA 110 5.84 +/- 0.75 2.684% * 6.4182% (0.98 0.02 0.02) = 0.324% QB LYS+ 106 - HN ALA 110 8.34 +/- 0.14 0.219% * 1.2958% (0.20 0.02 0.02) = 0.005% HG2 ARG+ 54 - HN ALA 110 12.16 +/- 0.73 0.024% * 3.1872% (0.49 0.02 0.02) = 0.001% HB3 ASP- 105 - HN ALA 110 13.07 +/- 0.26 0.016% * 2.9356% (0.45 0.02 0.02) = 0.001% HG12 ILE 103 - HN ALA 110 15.89 +/- 0.57 0.005% * 5.2431% (0.80 0.02 0.02) = 0.001% HB3 GLN 90 - HN ALA 110 13.60 +/- 0.47 0.011% * 1.8205% (0.28 0.02 0.02) = 0.000% HG LEU 123 - HN ALA 110 17.95 +/- 0.78 0.002% * 6.4182% (0.98 0.02 0.02) = 0.000% QB LYS+ 66 - HN ALA 110 15.78 +/- 0.46 0.005% * 2.9356% (0.45 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 110 16.62 +/- 0.44 0.004% * 3.4450% (0.53 0.02 0.02) = 0.000% HB VAL 41 - HN ALA 110 18.32 +/- 0.82 0.002% * 4.2358% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HN ALA 110 19.45 +/- 0.47 0.001% * 1.4578% (0.22 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 110 23.87 +/- 0.87 0.000% * 3.7071% (0.57 0.02 0.02) = 0.000% QB LYS+ 33 - HN ALA 110 22.90 +/- 0.53 0.001% * 2.2335% (0.34 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 670 (1.44, 8.75, 122.21 ppm): 12 chemical-shift based assignments, quality = 0.687, support = 2.12, residual support = 9.58: O QB ALA 110 - HN ALA 110 2.65 +/- 0.05 99.659% * 90.9431% (0.69 2.12 9.58) = 99.998% kept HB3 LEU 115 - HN ALA 110 6.93 +/- 0.24 0.320% * 0.5134% (0.41 0.02 0.02) = 0.002% QB ALA 61 - HN ALA 110 11.95 +/- 0.33 0.012% * 1.1201% (0.90 0.02 0.02) = 0.000% QG LYS+ 66 - HN ALA 110 15.74 +/- 0.68 0.002% * 1.2378% (0.99 0.02 0.02) = 0.000% HG LEU 73 - HN ALA 110 17.26 +/- 0.64 0.001% * 1.1201% (0.90 0.02 0.02) = 0.000% HB3 LEU 67 - HN ALA 110 18.82 +/- 0.91 0.001% * 1.2242% (0.98 0.02 0.02) = 0.000% HG LEU 80 - HN ALA 110 19.42 +/- 1.28 0.001% * 0.9069% (0.73 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 110 17.81 +/- 0.51 0.001% * 0.5134% (0.41 0.02 0.02) = 0.000% HB2 LEU 80 - HN ALA 110 17.26 +/- 0.80 0.001% * 0.2780% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 110 22.32 +/- 1.34 0.000% * 1.0000% (0.80 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 110 19.39 +/- 1.29 0.001% * 0.3855% (0.31 0.02 0.02) = 0.000% HG12 ILE 19 - HN ALA 110 21.45 +/- 0.62 0.000% * 0.7575% (0.61 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 671 (2.02, 7.58, 125.75 ppm): 12 chemical-shift based assignments, quality = 0.997, support = 7.05, residual support = 314.9: O HB2 LYS+ 111 - HN LYS+ 111 3.42 +/- 0.31 75.014% * 98.2127% (1.00 7.06 315.03) = 99.950% kept QB GLU- 114 - HN LYS+ 111 4.17 +/- 0.24 24.900% * 0.1467% (0.53 0.02 1.84) = 0.050% HB ILE 119 - HN LYS+ 111 11.04 +/- 0.56 0.079% * 0.0695% (0.25 0.02 0.02) = 0.000% HB2 GLN 17 - HN LYS+ 111 21.57 +/- 0.90 0.001% * 0.2734% (0.98 0.02 0.02) = 0.000% QB GLU- 15 - HN LYS+ 111 22.97 +/- 0.76 0.001% * 0.2734% (0.98 0.02 0.02) = 0.000% HB3 PRO 68 - HN LYS+ 111 23.32 +/- 0.51 0.001% * 0.2501% (0.90 0.02 0.02) = 0.000% HB ILE 19 - HN LYS+ 111 21.01 +/- 0.74 0.002% * 0.1250% (0.45 0.02 0.02) = 0.000% HG2 PRO 68 - HN LYS+ 111 22.91 +/- 0.69 0.001% * 0.1047% (0.38 0.02 0.02) = 0.000% HG3 GLN 30 - HN LYS+ 111 24.76 +/- 1.00 0.001% * 0.1467% (0.53 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LYS+ 111 28.22 +/- 0.68 0.000% * 0.2419% (0.87 0.02 0.02) = 0.000% HB2 GLN 30 - HN LYS+ 111 23.49 +/- 0.92 0.001% * 0.0695% (0.25 0.02 0.02) = 0.000% HB3 GLU- 100 - HN LYS+ 111 24.95 +/- 0.43 0.001% * 0.0861% (0.31 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.02 A, kept. Peak 672 (1.52, 7.58, 125.75 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 5.39, residual support = 315.0: O HB3 LYS+ 111 - HN LYS+ 111 2.29 +/- 0.26 99.984% * 98.0424% (0.92 5.39 315.03) = 100.000% kept HB3 LYS+ 121 - HN LYS+ 111 13.66 +/- 0.41 0.004% * 0.3864% (0.98 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN LYS+ 111 13.99 +/- 0.96 0.004% * 0.3535% (0.90 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN LYS+ 111 12.02 +/- 0.44 0.006% * 0.1621% (0.41 0.02 0.02) = 0.000% QD LYS+ 66 - HN LYS+ 111 16.47 +/- 0.89 0.001% * 0.3156% (0.80 0.02 0.02) = 0.000% HG LEU 104 - HN LYS+ 111 17.55 +/- 0.31 0.001% * 0.3864% (0.98 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN LYS+ 111 18.18 +/- 0.67 0.001% * 0.1345% (0.34 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 111 20.78 +/- 0.57 0.000% * 0.1096% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN LYS+ 111 26.76 +/- 1.20 0.000% * 0.1096% (0.28 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.01 A, kept. Peak 673 (1.22, 7.58, 125.75 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 6.56, residual support = 315.0: HG3 LYS+ 111 - HN LYS+ 111 3.05 +/- 0.30 98.422% * 98.8220% (0.92 6.56 315.03) = 99.999% kept HD2 LYS+ 112 - HN LYS+ 111 7.89 +/- 1.45 1.563% * 0.0646% (0.20 0.02 26.79) = 0.001% HG2 LYS+ 74 - HN LYS+ 111 15.02 +/- 0.69 0.009% * 0.1981% (0.61 0.02 0.02) = 0.000% HG12 ILE 89 - HN LYS+ 111 17.68 +/- 0.78 0.003% * 0.3152% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN LYS+ 111 21.04 +/- 0.37 0.001% * 0.1849% (0.57 0.02 0.02) = 0.000% HG LEU 71 - HN LYS+ 111 23.07 +/- 0.71 0.001% * 0.2113% (0.65 0.02 0.02) = 0.000% HG13 ILE 19 - HN LYS+ 111 22.57 +/- 0.67 0.001% * 0.1226% (0.38 0.02 0.02) = 0.000% HB3 LEU 71 - HN LYS+ 111 21.86 +/- 0.67 0.001% * 0.0814% (0.25 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 1 structures by 0.04 A, kept. Peak 674 (0.80, 7.58, 125.75 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 2.28, residual support = 2.28: QD1 ILE 56 - HN LYS+ 111 3.58 +/- 0.31 99.918% * 97.6137% (0.76 2.28 2.28) = 99.999% kept HG3 LYS+ 121 - HN LYS+ 111 13.47 +/- 0.44 0.040% * 1.0792% (0.97 0.02 0.02) = 0.000% QD2 LEU 73 - HN LYS+ 111 15.45 +/- 1.59 0.020% * 0.5443% (0.49 0.02 0.02) = 0.000% QD2 LEU 123 - HN LYS+ 111 15.06 +/- 0.51 0.019% * 0.3814% (0.34 0.02 0.02) = 0.000% HG LEU 31 - HN LYS+ 111 22.15 +/- 0.73 0.002% * 0.3814% (0.34 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.04 A, kept. Peak 675 (3.46, 8.49, 124.18 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.85, residual support = 239.6: O HA LYS+ 112 - HN LYS+ 112 2.74 +/- 0.01 99.993% * 99.5303% (0.87 5.85 239.56) = 100.000% kept HB THR 46 - HN LYS+ 112 14.34 +/- 1.43 0.006% * 0.1338% (0.34 0.02 0.02) = 0.000% HB2 HIS 122 - HN LYS+ 112 17.95 +/- 0.39 0.001% * 0.2380% (0.61 0.02 0.02) = 0.000% HB2 HIS 22 - HN LYS+ 112 26.95 +/- 0.88 0.000% * 0.0978% (0.25 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 676 (2.02, 8.49, 124.18 ppm): 14 chemical-shift based assignments, quality = 0.867, support = 7.2, residual support = 26.8: HB2 LYS+ 111 - HN LYS+ 112 4.10 +/- 0.16 85.171% * 97.8918% (0.87 7.20 26.79) = 99.984% kept QB GLU- 114 - HN LYS+ 112 5.58 +/- 0.18 14.039% * 0.0872% (0.28 0.02 0.02) = 0.015% HB ILE 119 - HN LYS+ 112 10.67 +/- 0.40 0.281% * 0.1526% (0.49 0.02 0.02) = 0.001% HB VAL 108 - HN LYS+ 112 10.73 +/- 0.39 0.288% * 0.0872% (0.28 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN LYS+ 112 11.26 +/- 0.48 0.205% * 0.0698% (0.22 0.02 0.02) = 0.000% HB2 GLN 17 - HN LYS+ 112 22.67 +/- 1.01 0.003% * 0.2510% (0.80 0.02 0.02) = 0.000% HB3 PRO 68 - HN LYS+ 112 24.08 +/- 0.54 0.002% * 0.3135% (1.00 0.02 0.02) = 0.000% QB GLU- 15 - HN LYS+ 112 24.30 +/- 0.71 0.002% * 0.2510% (0.80 0.02 0.02) = 0.000% HG3 GLN 30 - HN LYS+ 112 27.59 +/- 0.97 0.001% * 0.2510% (0.80 0.02 0.02) = 0.000% HB2 GLN 30 - HN LYS+ 112 26.31 +/- 0.84 0.001% * 0.1526% (0.49 0.02 0.02) = 0.000% HB ILE 19 - HN LYS+ 112 23.35 +/- 0.68 0.003% * 0.0698% (0.22 0.02 0.02) = 0.000% HB3 GLU- 100 - HN LYS+ 112 27.88 +/- 0.50 0.001% * 0.1775% (0.57 0.02 0.02) = 0.000% HG2 PRO 68 - HN LYS+ 112 23.67 +/- 0.54 0.002% * 0.0549% (0.18 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LYS+ 112 31.54 +/- 0.62 0.000% * 0.1901% (0.61 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.04 A, kept. Peak 677 (1.39, 8.49, 124.18 ppm): 13 chemical-shift based assignments, quality = 0.764, support = 5.83, residual support = 239.6: O HB2 LYS+ 112 - HN LYS+ 112 2.28 +/- 0.42 99.901% * 96.5474% (0.76 5.83 239.56) = 100.000% kept HB3 PRO 93 - HN LYS+ 112 8.29 +/- 0.92 0.089% * 0.0669% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LYS+ 112 15.06 +/- 0.43 0.003% * 0.2806% (0.65 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LYS+ 112 13.70 +/- 0.87 0.004% * 0.1628% (0.38 0.02 0.02) = 0.000% HB VAL 42 - HN LYS+ 112 17.34 +/- 0.36 0.001% * 0.4003% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 112 18.78 +/- 0.93 0.001% * 0.4003% (0.92 0.02 0.02) = 0.000% QB LEU 98 - HN LYS+ 112 19.03 +/- 0.30 0.001% * 0.2979% (0.69 0.02 0.02) = 0.000% HB3 LEU 73 - HN LYS+ 112 21.74 +/- 0.57 0.000% * 0.3762% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 112 19.41 +/- 0.69 0.001% * 0.1783% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 112 25.42 +/- 1.29 0.000% * 0.3622% (0.84 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 112 23.13 +/- 0.93 0.000% * 0.1081% (0.25 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 112 30.03 +/- 1.44 0.000% * 0.4003% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 112 29.94 +/- 0.81 0.000% * 0.4185% (0.97 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.02 A, kept. Peak 678 (1.18, 8.49, 124.18 ppm): 6 chemical-shift based assignments, quality = 0.822, support = 6.04, residual support = 239.6: O HB3 LYS+ 112 - HN LYS+ 112 3.27 +/- 0.38 71.171% * 61.6585% (0.90 5.90 239.56) = 81.859% kept HD2 LYS+ 112 - HN LYS+ 112 4.49 +/- 1.40 25.686% * 37.8559% (0.49 6.67 239.56) = 18.138% kept QG2 VAL 107 - HN LYS+ 112 5.55 +/- 0.17 3.088% * 0.0461% (0.20 0.02 0.02) = 0.003% QG2 THR 94 - HN LYS+ 112 10.98 +/- 0.38 0.053% * 0.2022% (0.87 0.02 0.02) = 0.000% HG13 ILE 103 - HN LYS+ 112 18.46 +/- 0.49 0.002% * 0.1414% (0.61 0.02 0.02) = 0.000% HB3 LEU 71 - HN LYS+ 112 24.36 +/- 0.53 0.000% * 0.0958% (0.41 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 680 (0.38, 8.49, 124.18 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 6.37, residual support = 239.6: HG2 LYS+ 112 - HN LYS+ 112 3.45 +/- 0.48 99.873% * 98.2160% (0.34 6.37 239.56) = 99.999% kept QB ALA 47 - HN LYS+ 112 12.63 +/- 0.53 0.055% * 0.7235% (0.80 0.02 0.02) = 0.000% QG1 VAL 42 - HN LYS+ 112 12.60 +/- 0.30 0.054% * 0.6207% (0.69 0.02 0.02) = 0.000% QB ALA 64 - HN LYS+ 112 15.03 +/- 0.39 0.018% * 0.4398% (0.49 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 681 (0.80, 8.49, 124.18 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 1.74, residual support = 8.57: QD1 ILE 56 - HN LYS+ 112 4.01 +/- 0.30 99.901% * 96.8852% (0.76 1.74 8.57) = 99.999% kept HG3 LYS+ 121 - HN LYS+ 112 15.02 +/- 0.47 0.039% * 1.4086% (0.97 0.02 0.02) = 0.001% QD2 LEU 123 - HN LYS+ 112 14.71 +/- 0.41 0.044% * 0.4979% (0.34 0.02 0.02) = 0.000% QD2 LEU 73 - HN LYS+ 112 17.78 +/- 1.49 0.014% * 0.7104% (0.49 0.02 0.02) = 0.000% HG LEU 31 - HN LYS+ 112 25.59 +/- 0.72 0.002% * 0.4979% (0.34 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.20 A, kept. Peak 682 (1.06, 8.49, 124.18 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 6.11, residual support = 239.6: HG3 LYS+ 112 - HN LYS+ 112 3.42 +/- 0.40 99.689% * 99.2395% (0.87 6.11 239.56) = 100.000% kept QG2 VAL 108 - HN LYS+ 112 9.37 +/- 0.38 0.271% * 0.0578% (0.15 0.02 0.02) = 0.000% HG LEU 63 - HN LYS+ 112 12.99 +/- 0.86 0.038% * 0.3669% (0.98 0.02 0.02) = 0.000% QG2 VAL 24 - HN LYS+ 112 22.79 +/- 0.69 0.001% * 0.3357% (0.90 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.22 A, kept. Peak 683 (3.46, 8.43, 117.70 ppm): 4 chemical-shift based assignments, quality = 0.739, support = 5.06, residual support = 15.0: O HA LYS+ 112 - HN ASP- 113 3.53 +/- 0.02 99.980% * 99.4580% (0.74 5.06 14.99) = 100.000% kept HB2 HIS 122 - HN ASP- 113 16.99 +/- 0.31 0.008% * 0.2746% (0.52 0.02 0.02) = 0.000% HB THR 46 - HN ASP- 113 16.38 +/- 1.40 0.012% * 0.1545% (0.29 0.02 0.02) = 0.000% HB2 HIS 22 - HN ASP- 113 28.83 +/- 0.82 0.000% * 0.1129% (0.21 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 684 (2.69, 8.43, 117.70 ppm): 1 chemical-shift based assignment, quality = 0.823, support = 3.29, residual support = 13.9: O QB ASP- 113 - HN ASP- 113 2.16 +/- 0.06 100.000% *100.0000% (0.82 3.29 13.86) = 100.000% kept Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 685 (2.33, 8.43, 117.70 ppm): 7 chemical-shift based assignments, quality = 0.263, support = 2.56, residual support = 20.2: QG GLU- 114 - HN ASP- 113 4.41 +/- 0.25 99.296% * 92.8466% (0.26 2.56 20.18) = 99.990% kept HB2 PRO 58 - HN ASP- 113 11.43 +/- 0.86 0.393% * 1.1423% (0.41 0.02 0.02) = 0.005% HG2 PRO 52 - HN ASP- 113 12.72 +/- 1.48 0.221% * 1.7935% (0.65 0.02 0.02) = 0.004% HG2 MET 92 - HN ASP- 113 15.23 +/- 1.89 0.085% * 0.5852% (0.21 0.02 0.02) = 0.001% HB2 GLU- 79 - HN ASP- 113 24.01 +/- 0.69 0.004% * 0.8808% (0.32 0.02 0.02) = 0.000% HG3 GLU- 25 - HN ASP- 113 34.60 +/- 0.68 0.000% * 2.1664% (0.79 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 113 34.37 +/- 0.81 0.000% * 0.5852% (0.21 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.03 A, kept. Peak 686 (2.02, 8.43, 117.70 ppm): 12 chemical-shift based assignments, quality = 0.819, support = 3.23, residual support = 6.27: HB2 LYS+ 111 - HN ASP- 113 3.19 +/- 0.43 85.852% * 64.1512% (0.85 3.24 5.09) = 92.141% kept QB GLU- 114 - HN ASP- 113 4.37 +/- 0.16 14.017% * 33.5109% (0.45 3.20 20.18) = 7.859% kept HB ILE 119 - HN ASP- 113 9.61 +/- 0.38 0.127% * 0.0991% (0.21 0.02 0.02) = 0.000% HB2 GLN 17 - HN ASP- 113 23.67 +/- 0.90 0.001% * 0.3896% (0.84 0.02 0.02) = 0.000% HB3 PRO 68 - HN ASP- 113 23.90 +/- 0.46 0.001% * 0.3565% (0.76 0.02 0.02) = 0.000% QB GLU- 15 - HN ASP- 113 24.59 +/- 0.66 0.001% * 0.3896% (0.84 0.02 0.02) = 0.000% HG2 PRO 68 - HN ASP- 113 23.30 +/- 0.58 0.001% * 0.1492% (0.32 0.02 0.02) = 0.000% HB ILE 19 - HN ASP- 113 24.33 +/- 0.65 0.001% * 0.1782% (0.38 0.02 0.02) = 0.000% HG3 GLN 30 - HN ASP- 113 28.51 +/- 0.92 0.000% * 0.2091% (0.45 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ASP- 113 27.18 +/- 0.59 0.000% * 0.1227% (0.26 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ASP- 113 32.91 +/- 0.59 0.000% * 0.3448% (0.74 0.02 0.02) = 0.000% HB2 GLN 30 - HN ASP- 113 27.06 +/- 0.83 0.000% * 0.0991% (0.21 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 687 (1.39, 8.43, 117.70 ppm): 13 chemical-shift based assignments, quality = 0.651, support = 5.02, residual support = 15.0: HB2 LYS+ 112 - HN ASP- 113 3.36 +/- 0.18 99.758% * 96.0169% (0.65 5.02 14.99) = 100.000% kept HB3 PRO 93 - HN ASP- 113 10.30 +/- 0.92 0.151% * 0.0772% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ASP- 113 11.90 +/- 1.14 0.058% * 0.1878% (0.32 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ASP- 113 14.51 +/- 0.55 0.017% * 0.3237% (0.55 0.02 0.02) = 0.000% HB VAL 42 - HN ASP- 113 17.57 +/- 0.33 0.005% * 0.4619% (0.79 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ASP- 113 19.32 +/- 0.88 0.003% * 0.4619% (0.79 0.02 0.02) = 0.000% QB LEU 98 - HN ASP- 113 18.75 +/- 0.27 0.003% * 0.3437% (0.59 0.02 0.02) = 0.000% HB3 LEU 73 - HN ASP- 113 22.79 +/- 0.51 0.001% * 0.4340% (0.74 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ASP- 113 21.02 +/- 0.67 0.002% * 0.2057% (0.35 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ASP- 113 24.51 +/- 1.31 0.001% * 0.4179% (0.71 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ASP- 113 30.38 +/- 0.86 0.000% * 0.4828% (0.82 0.02 0.02) = 0.000% QB ALA 12 - HN ASP- 113 30.51 +/- 1.28 0.000% * 0.4619% (0.79 0.02 0.02) = 0.000% HB2 LEU 80 - HN ASP- 113 24.97 +/- 0.85 0.001% * 0.1248% (0.21 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.04 A, kept. Peak 688 (1.18, 8.43, 117.70 ppm): 6 chemical-shift based assignments, quality = 0.736, support = 4.92, residual support = 15.0: HB3 LYS+ 112 - HN ASP- 113 3.61 +/- 0.28 83.851% * 59.6932% (0.76 4.83 14.99) = 91.985% kept HD2 LYS+ 112 - HN ASP- 113 5.77 +/- 0.92 10.969% * 39.7325% (0.41 5.92 14.99) = 8.010% kept QG2 VAL 107 - HN ASP- 113 5.77 +/- 0.16 5.099% * 0.0546% (0.17 0.02 0.02) = 0.005% QG2 THR 94 - HN ASP- 113 11.73 +/- 0.37 0.074% * 0.2392% (0.74 0.02 0.02) = 0.000% HG13 ILE 103 - HN ASP- 113 18.15 +/- 0.49 0.005% * 0.1672% (0.52 0.02 0.02) = 0.000% HB3 LEU 71 - HN ASP- 113 24.71 +/- 0.42 0.001% * 0.1134% (0.35 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.02 A, kept. Peak 689 (4.37, 8.16, 121.97 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 3.2, residual support = 20.2: O HA ASP- 113 - HN GLU- 114 3.62 +/- 0.02 99.210% * 97.9707% (1.00 3.20 20.18) = 99.997% kept HA ILE 56 - HN GLU- 114 8.76 +/- 0.30 0.506% * 0.3728% (0.61 0.02 0.02) = 0.002% HA PHE 59 - HN GLU- 114 9.74 +/- 0.28 0.266% * 0.3728% (0.61 0.02 0.02) = 0.001% HA LEU 123 - HN GLU- 114 16.33 +/- 0.17 0.012% * 0.2992% (0.49 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLU- 114 19.91 +/- 0.40 0.004% * 0.4921% (0.80 0.02 0.02) = 0.000% HA ASN 35 - HN GLU- 114 26.94 +/- 1.01 0.001% * 0.3976% (0.65 0.02 0.02) = 0.000% HA TRP 87 - HN GLU- 114 24.57 +/- 1.01 0.001% * 0.0948% (0.15 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 690 (2.68, 8.16, 121.97 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 3.2, residual support = 20.2: QB ASP- 113 - HN GLU- 114 2.49 +/- 0.12 99.993% * 99.8558% (0.97 3.20 20.18) = 100.000% kept HB2 ASP- 62 - HN GLU- 114 12.58 +/- 0.38 0.007% * 0.1442% (0.22 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 691 (2.32, 8.16, 121.97 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 4.52, residual support = 38.2: QG GLU- 114 - HN GLU- 114 2.62 +/- 0.33 99.988% * 97.7855% (0.84 4.52 38.23) = 100.000% kept HG2 PRO 52 - HN GLU- 114 13.34 +/- 1.35 0.008% * 0.5080% (0.98 0.02 0.02) = 0.000% HG2 MET 92 - HN GLU- 114 15.12 +/- 1.67 0.004% * 0.3961% (0.76 0.02 0.02) = 0.000% HB2 GLU- 79 - HN GLU- 114 23.52 +/- 0.64 0.000% * 0.4648% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HN GLU- 114 32.49 +/- 0.80 0.000% * 0.3961% (0.76 0.02 0.02) = 0.000% HG3 GLU- 25 - HN GLU- 114 33.24 +/- 0.68 0.000% * 0.4496% (0.87 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 692 (2.01, 8.16, 121.97 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 2.82, residual support = 19.5: HB2 LYS+ 111 - HN GLU- 114 2.03 +/- 0.36 64.669% * 35.9927% (0.90 2.00 1.84) = 51.549% kept O QB GLU- 114 - HN GLU- 114 2.23 +/- 0.13 35.331% * 61.9208% (0.84 3.69 38.23) = 48.451% kept HB2 GLN 17 - HN GLU- 114 23.07 +/- 0.83 0.000% * 0.3796% (0.95 0.02 0.02) = 0.000% QB GLU- 15 - HN GLU- 114 23.57 +/- 0.72 0.000% * 0.3796% (0.95 0.02 0.02) = 0.000% HG2 PRO 68 - HN GLU- 114 22.19 +/- 0.64 0.000% * 0.2757% (0.69 0.02 0.02) = 0.000% HB ILE 19 - HN GLU- 114 23.17 +/- 0.64 0.000% * 0.3067% (0.76 0.02 0.02) = 0.000% HB3 PRO 68 - HN GLU- 114 22.87 +/- 0.44 0.000% * 0.2434% (0.61 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLU- 114 31.62 +/- 0.57 0.000% * 0.4013% (1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HN GLU- 114 27.12 +/- 0.91 0.000% * 0.1001% (0.25 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 693 (1.52, 8.16, 121.97 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 0.571, residual support = 1.84: HB3 LYS+ 111 - HN GLU- 114 3.03 +/- 0.33 99.788% * 84.1520% (0.92 0.57 1.84) = 99.995% kept HD2 LYS+ 121 - HN GLU- 114 9.42 +/- 0.88 0.148% * 1.3119% (0.41 0.02 0.02) = 0.002% HB3 LYS+ 121 - HN GLU- 114 11.50 +/- 0.71 0.044% * 3.1279% (0.98 0.02 0.02) = 0.002% QD LYS+ 66 - HN GLU- 114 15.18 +/- 1.09 0.009% * 2.5553% (0.80 0.02 0.02) = 0.000% HG LEU 104 - HN GLU- 114 17.09 +/- 0.37 0.004% * 3.1279% (0.98 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN GLU- 114 16.96 +/- 0.86 0.004% * 2.8619% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN GLU- 114 18.53 +/- 0.64 0.002% * 1.0885% (0.34 0.02 0.02) = 0.000% QG2 THR 26 - HN GLU- 114 23.27 +/- 0.52 0.001% * 0.8873% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN GLU- 114 28.38 +/- 1.23 0.000% * 0.8873% (0.28 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 694 (1.14, 8.16, 121.97 ppm): 7 chemical-shift based assignments, quality = 0.519, support = 1.48, residual support = 3.76: QG2 VAL 107 - HN GLU- 114 4.46 +/- 0.16 91.521% * 74.2334% (0.53 1.48 3.84) = 98.073% kept HD3 LYS+ 112 - HN GLU- 114 6.98 +/- 0.44 6.744% * 19.4378% (0.15 1.33 0.02) = 1.892% kept HG13 ILE 119 - HN GLU- 114 9.17 +/- 0.84 1.396% * 1.3803% (0.73 0.02 0.02) = 0.028% HG2 LYS+ 121 - HN GLU- 114 11.88 +/- 0.53 0.279% * 1.4527% (0.76 0.02 0.02) = 0.006% QB ALA 20 - HN GLU- 114 20.01 +/- 0.62 0.012% * 1.8967% (1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HN GLU- 114 15.87 +/- 0.53 0.046% * 0.2933% (0.15 0.02 0.02) = 0.000% HB3 LEU 31 - HN GLU- 114 25.34 +/- 1.02 0.003% * 1.3057% (0.69 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 695 (3.82, 8.85, 104.25 ppm): 6 chemical-shift based assignments, quality = 0.566, support = 3.86, residual support = 14.9: O HA GLU- 100 - HN GLY 101 3.25 +/- 0.21 99.974% * 96.9913% (0.57 3.86 14.95) = 100.000% kept HA GLN 30 - HN GLY 101 13.59 +/- 1.05 0.023% * 0.5381% (0.61 0.02 0.02) = 0.000% HA VAL 83 - HN GLY 101 22.02 +/- 1.17 0.001% * 0.5381% (0.61 0.02 0.02) = 0.000% HB2 CYS 53 - HN GLY 101 24.71 +/- 1.09 0.001% * 0.8562% (0.97 0.02 0.02) = 0.000% HD2 PRO 58 - HN GLY 101 24.30 +/- 0.81 0.001% * 0.6094% (0.69 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLY 101 28.53 +/- 0.86 0.000% * 0.4668% (0.53 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 696 (3.54, 8.85, 104.25 ppm): 3 chemical-shift based assignments, quality = 0.526, support = 2.86, residual support = 15.4: O HA2 GLY 101 - HN GLY 101 2.94 +/- 0.03 99.995% * 99.4114% (0.53 2.86 15.44) = 100.000% kept HB2 TRP 27 - HN GLY 101 15.96 +/- 0.96 0.004% * 0.2943% (0.22 0.02 0.02) = 0.000% HD2 PRO 93 - HN GLY 101 23.09 +/- 0.46 0.000% * 0.2943% (0.22 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 697 (3.82, 10.11, 128.03 ppm): 6 chemical-shift based assignments, quality = 0.566, support = 6.39, residual support = 75.9: O HA GLU- 100 - HN GLU- 100 2.19 +/- 0.04 99.997% * 98.1588% (0.57 6.39 75.93) = 100.000% kept HA GLN 30 - HN GLU- 100 12.92 +/- 0.78 0.003% * 0.3293% (0.61 0.02 0.02) = 0.000% HB2 CYS 53 - HN GLU- 100 24.81 +/- 0.95 0.000% * 0.5240% (0.97 0.02 0.02) = 0.000% HD2 PRO 58 - HN GLU- 100 23.79 +/- 0.67 0.000% * 0.3729% (0.69 0.02 0.02) = 0.000% HA VAL 83 - HN GLU- 100 23.37 +/- 0.89 0.000% * 0.3293% (0.61 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 100 28.99 +/- 0.68 0.000% * 0.2856% (0.53 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 698 (2.10, 10.11, 128.03 ppm): 8 chemical-shift based assignments, quality = 0.687, support = 4.33, residual support = 75.9: HG3 GLU- 100 - HN GLU- 100 2.67 +/- 0.17 99.971% * 97.4567% (0.69 4.33 75.93) = 100.000% kept QB GLN 32 - HN GLU- 100 11.36 +/- 0.86 0.021% * 0.6420% (0.98 0.02 0.02) = 0.000% HB2 PRO 68 - HN GLU- 100 14.39 +/- 1.69 0.006% * 0.6420% (0.98 0.02 0.02) = 0.000% HB VAL 24 - HN GLU- 100 19.90 +/- 0.86 0.001% * 0.6196% (0.95 0.02 0.02) = 0.000% HB2 GLU- 14 - HN GLU- 100 19.46 +/- 1.38 0.001% * 0.1458% (0.22 0.02 0.02) = 0.000% HG2 MET 11 - HN GLU- 100 23.73 +/- 3.56 0.001% * 0.1296% (0.20 0.02 0.02) = 0.000% HG2 PRO 58 - HN GLU- 100 23.33 +/- 0.77 0.000% * 0.1821% (0.28 0.02 0.02) = 0.000% HG3 PRO 52 - HN GLU- 100 27.06 +/- 1.26 0.000% * 0.1821% (0.28 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 699 (1.76, 10.11, 128.03 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 5.61, residual support = 40.3: HB2 LYS+ 99 - HN GLU- 100 4.43 +/- 0.08 99.715% * 99.1246% (0.73 5.61 40.34) = 99.999% kept HB VAL 43 - HN GLU- 100 11.91 +/- 0.51 0.280% * 0.4068% (0.84 0.02 0.02) = 0.001% QD LYS+ 81 - HN GLU- 100 27.58 +/- 0.94 0.002% * 0.3722% (0.76 0.02 0.02) = 0.000% HB ILE 89 - HN GLU- 100 24.38 +/- 0.61 0.004% * 0.0964% (0.20 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.10 A, kept. Peak 700 (1.32, 10.11, 128.03 ppm): 9 chemical-shift based assignments, quality = 0.897, support = 6.39, residual support = 40.3: HG2 LYS+ 99 - HN GLU- 100 3.45 +/- 0.37 98.000% * 98.3955% (0.90 6.39 40.34) = 99.993% kept HG2 LYS+ 38 - HN GLU- 100 7.44 +/- 1.52 1.835% * 0.3314% (0.97 0.02 0.02) = 0.006% HB2 LEU 31 - HN GLU- 100 11.29 +/- 0.95 0.120% * 0.1944% (0.57 0.02 0.02) = 0.000% HB2 LEU 63 - HN GLU- 100 14.39 +/- 0.85 0.025% * 0.1060% (0.31 0.02 0.02) = 0.000% QG2 THR 77 - HN GLU- 100 19.06 +/- 0.56 0.004% * 0.2083% (0.61 0.02 0.02) = 0.000% HB3 ASP- 44 - HN GLU- 100 16.18 +/- 0.65 0.012% * 0.0764% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN GLU- 100 22.80 +/- 0.63 0.001% * 0.2221% (0.65 0.02 0.02) = 0.000% QB ALA 88 - HN GLU- 100 24.62 +/- 0.82 0.001% * 0.3248% (0.95 0.02 0.02) = 0.000% HB3 LEU 80 - HN GLU- 100 22.95 +/- 0.83 0.001% * 0.1412% (0.41 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 702 (1.77, 8.33, 118.17 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 4.62, residual support = 175.6: O HB2 LYS+ 99 - HN LYS+ 99 2.72 +/- 0.20 99.940% * 98.8243% (0.99 4.62 175.63) = 100.000% kept HB VAL 43 - HN LYS+ 99 10.73 +/- 0.33 0.029% * 0.4087% (0.95 0.02 0.02) = 0.000% HB VAL 43 - HN GLN 30 11.39 +/- 0.79 0.023% * 0.0269% (0.06 0.02 0.02) = 0.000% HB3 GLN 17 - HN LYS+ 99 19.97 +/- 0.60 0.001% * 0.2446% (0.57 0.02 0.02) = 0.000% HB3 GLN 17 - HN GLN 30 14.79 +/- 1.03 0.005% * 0.0161% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN GLN 30 17.22 +/- 0.84 0.002% * 0.0281% (0.07 0.02 0.02) = 0.000% QD LYS+ 81 - HN LYS+ 99 27.06 +/- 0.83 0.000% * 0.4235% (0.98 0.02 0.02) = 0.000% QD LYS+ 81 - HN GLN 30 19.05 +/- 0.86 0.001% * 0.0278% (0.06 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 703 (1.41, 8.33, 118.17 ppm): 24 chemical-shift based assignments, quality = 0.566, support = 3.51, residual support = 14.8: QB LEU 98 - HN LYS+ 99 3.28 +/- 0.11 97.969% * 92.9849% (0.57 3.51 14.85) = 99.998% kept HD3 LYS+ 121 - HN LYS+ 99 11.84 +/- 1.93 0.115% * 0.8121% (0.87 0.02 0.02) = 0.001% HB3 LEU 67 - HN LYS+ 99 11.60 +/- 0.67 0.054% * 0.4197% (0.45 0.02 0.02) = 0.000% HG12 ILE 19 - HN GLN 30 8.75 +/- 0.67 0.328% * 0.0552% (0.06 0.02 13.89) = 0.000% HG LEU 73 - HN GLN 30 6.84 +/- 0.29 1.240% * 0.0095% (0.01 0.02 4.99) = 0.000% HG LEU 73 - HN LYS+ 99 12.09 +/- 0.38 0.041% * 0.1444% (0.15 0.02 0.02) = 0.000% HG12 ILE 19 - HN LYS+ 99 17.46 +/- 0.86 0.005% * 0.8396% (0.90 0.02 0.02) = 0.000% QB ALA 61 - HN LYS+ 99 16.66 +/- 0.29 0.006% * 0.5678% (0.61 0.02 0.02) = 0.000% QB ALA 110 - HN LYS+ 99 17.82 +/- 0.32 0.004% * 0.7820% (0.84 0.02 0.02) = 0.000% QG LYS+ 66 - HN LYS+ 99 15.06 +/- 0.69 0.011% * 0.2603% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN GLN 30 11.85 +/- 0.33 0.046% * 0.0514% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 99 18.72 +/- 0.32 0.003% * 0.7820% (0.84 0.02 0.02) = 0.000% HG LEU 80 - HN GLN 30 12.01 +/- 0.58 0.044% * 0.0493% (0.05 0.02 0.02) = 0.000% QB LEU 98 - HN GLN 30 12.19 +/- 0.80 0.042% * 0.0348% (0.04 0.02 0.02) = 0.000% HB2 LEU 80 - HN GLN 30 13.28 +/- 0.42 0.023% * 0.0594% (0.06 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 99 21.94 +/- 0.61 0.001% * 0.9035% (0.97 0.02 0.02) = 0.000% QB ALA 12 - HN GLN 30 14.21 +/- 2.66 0.048% * 0.0190% (0.02 0.02 0.02) = 0.000% HG LEU 80 - HN LYS+ 99 22.34 +/- 1.04 0.001% * 0.7496% (0.80 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 99 21.40 +/- 1.60 0.001% * 0.2890% (0.31 0.02 0.02) = 0.000% QB ALA 61 - HN GLN 30 16.74 +/- 0.85 0.006% * 0.0373% (0.04 0.02 0.02) = 0.000% HB3 LEU 67 - HN GLN 30 16.16 +/- 0.82 0.007% * 0.0276% (0.03 0.02 0.02) = 0.000% QB ALA 110 - HN GLN 30 20.80 +/- 0.60 0.002% * 0.0514% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN GLN 30 24.66 +/- 2.16 0.001% * 0.0534% (0.06 0.02 0.02) = 0.000% QG LYS+ 66 - HN GLN 30 19.95 +/- 0.72 0.002% * 0.0171% (0.02 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.01 A, kept. Peak 704 (0.72, 8.33, 118.17 ppm): 10 chemical-shift based assignments, quality = 0.797, support = 2.99, residual support = 19.4: QD2 LEU 104 - HN LYS+ 99 2.53 +/- 0.35 96.391% * 46.3830% (0.80 2.96 19.55) = 96.929% kept QD1 LEU 98 - HN LYS+ 99 4.78 +/- 0.43 2.668% * 53.0868% (0.69 3.95 14.85) = 3.070% kept QD1 ILE 19 - HN GLN 30 5.87 +/- 0.47 0.897% * 0.0167% (0.04 0.02 13.89) = 0.000% QD1 ILE 19 - HN LYS+ 99 15.13 +/- 0.56 0.003% * 0.2534% (0.65 0.02 0.02) = 0.000% QG2 VAL 18 - HN LYS+ 99 14.35 +/- 0.56 0.004% * 0.0872% (0.22 0.02 0.02) = 0.000% QD1 LEU 98 - HN GLN 30 11.33 +/- 0.87 0.016% * 0.0177% (0.05 0.02 0.02) = 0.000% QG2 THR 46 - HN LYS+ 99 17.72 +/- 0.61 0.001% * 0.1209% (0.31 0.02 0.02) = 0.000% QG2 VAL 18 - HN GLN 30 11.46 +/- 0.31 0.015% * 0.0057% (0.01 0.02 0.02) = 0.000% QD2 LEU 104 - HN GLN 30 15.94 +/- 0.86 0.002% * 0.0206% (0.05 0.02 0.02) = 0.000% QG2 THR 46 - HN GLN 30 13.80 +/- 0.44 0.005% * 0.0079% (0.02 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 706 (0.59, 8.33, 118.17 ppm): 14 chemical-shift based assignments, quality = 0.853, support = 4.11, residual support = 19.3: QD1 LEU 104 - HN LYS+ 99 3.68 +/- 0.21 67.853% * 93.8309% (0.87 4.13 19.55) = 98.221% kept QD1 LEU 73 - HN GLN 30 4.24 +/- 0.29 31.034% * 3.7083% (0.06 2.49 4.99) = 1.775% kept QD1 LEU 63 - HN LYS+ 99 9.53 +/- 0.53 0.234% * 0.4539% (0.87 0.02 0.02) = 0.002% QD1 LEU 73 - HN LYS+ 99 11.00 +/- 0.50 0.101% * 0.4539% (0.87 0.02 0.02) = 0.001% QD2 LEU 63 - HN LYS+ 99 10.02 +/- 1.11 0.207% * 0.1455% (0.28 0.02 0.02) = 0.000% QD2 LEU 80 - HN GLN 30 8.90 +/- 0.40 0.364% * 0.0341% (0.07 0.02 0.02) = 0.000% QD2 LEU 115 - HN LYS+ 99 15.14 +/- 0.51 0.014% * 0.5221% (1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HN LYS+ 99 17.28 +/- 0.55 0.006% * 0.5186% (0.99 0.02 0.02) = 0.000% QG1 VAL 83 - HN GLN 30 10.58 +/- 0.71 0.138% * 0.0141% (0.03 0.02 0.02) = 0.000% QG1 VAL 83 - HN LYS+ 99 17.32 +/- 0.85 0.007% * 0.2151% (0.41 0.02 0.02) = 0.000% QD1 LEU 63 - HN GLN 30 14.51 +/- 0.45 0.018% * 0.0298% (0.06 0.02 0.02) = 0.000% QD1 LEU 104 - HN GLN 30 16.11 +/- 0.60 0.010% * 0.0298% (0.06 0.02 0.02) = 0.000% QD2 LEU 63 - HN GLN 30 15.68 +/- 0.93 0.012% * 0.0096% (0.02 0.02 0.02) = 0.000% QD2 LEU 115 - HN GLN 30 20.64 +/- 0.78 0.002% * 0.0343% (0.07 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 707 (2.38, 9.69, 125.68 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 4.13, residual support = 11.2: HB3 PHE 97 - HN LEU 98 3.76 +/- 0.21 99.204% * 97.6035% (0.65 4.13 11.18) = 99.995% kept HB2 GLU- 100 - HN LEU 98 8.68 +/- 0.20 0.704% * 0.6549% (0.90 0.02 0.02) = 0.005% QG GLN 32 - HN LEU 98 13.27 +/- 1.01 0.061% * 0.3842% (0.53 0.02 0.02) = 0.000% QG GLU- 79 - HN LEU 98 17.60 +/- 1.26 0.012% * 0.6100% (0.84 0.02 0.02) = 0.000% HB2 GLN 116 - HN LEU 98 17.67 +/- 0.43 0.010% * 0.5848% (0.80 0.02 0.02) = 0.000% HB2 PRO 58 - HN LEU 98 18.17 +/- 0.79 0.008% * 0.1626% (0.22 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.01 A, kept. Peak 708 (1.84, 9.69, 125.68 ppm): 14 chemical-shift based assignments, quality = 0.715, support = 2.35, residual support = 23.5: HB VAL 41 - HN LEU 98 4.98 +/- 0.90 48.378% * 40.9262% (0.65 2.52 19.00) = 52.250% kept HG12 ILE 103 - HN LEU 98 5.10 +/- 0.58 39.694% * 44.2850% (0.80 2.20 29.09) = 46.390% kept HB3 ASP- 105 - HN LEU 98 7.10 +/- 0.30 4.114% * 12.1479% (0.45 1.08 4.43) = 1.319% kept HB ILE 103 - HN LEU 98 7.06 +/- 0.14 4.124% * 0.2647% (0.53 0.02 29.09) = 0.029% QB LYS+ 106 - HN LEU 98 7.48 +/- 0.50 3.126% * 0.0996% (0.20 0.02 0.02) = 0.008% QB LYS+ 66 - HN LEU 98 11.69 +/- 0.53 0.205% * 0.2255% (0.45 0.02 0.02) = 0.001% QB LYS+ 33 - HN LEU 98 11.71 +/- 0.60 0.205% * 0.1716% (0.34 0.02 0.02) = 0.001% HG LEU 123 - HN LEU 98 14.63 +/- 0.72 0.054% * 0.4931% (0.98 0.02 0.02) = 0.001% HG3 PRO 68 - HN LEU 98 14.84 +/- 1.38 0.062% * 0.2848% (0.57 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 98 20.28 +/- 0.84 0.008% * 0.4931% (0.98 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 98 17.22 +/- 0.41 0.020% * 0.1120% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 98 22.80 +/- 0.54 0.004% * 0.2449% (0.49 0.02 0.02) = 0.000% QB LYS+ 81 - HN LEU 98 22.35 +/- 0.49 0.004% * 0.1120% (0.22 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 98 23.58 +/- 0.44 0.003% * 0.1399% (0.28 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 1 structures by 0.26 A, kept. Peak 709 (1.41, 9.69, 125.68 ppm): 13 chemical-shift based assignments, quality = 0.835, support = 5.17, residual support = 82.5: O QB LEU 98 - HN LEU 98 3.12 +/- 0.13 96.142% * 97.1155% (0.84 5.17 82.53) = 99.996% kept HB VAL 42 - HN LEU 98 5.53 +/- 0.48 3.570% * 0.0788% (0.18 0.02 0.51) = 0.003% HD3 LYS+ 121 - HN LEU 98 11.70 +/- 2.11 0.114% * 0.4489% (1.00 0.02 0.02) = 0.001% HB3 LEU 67 - HN LEU 98 9.78 +/- 0.35 0.106% * 0.1002% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LEU 98 14.56 +/- 0.30 0.010% * 0.4459% (0.99 0.02 0.02) = 0.000% HG12 ILE 19 - HN LEU 98 14.26 +/- 0.72 0.011% * 0.2911% (0.65 0.02 0.02) = 0.000% QB ALA 61 - HN LEU 98 13.74 +/- 0.32 0.014% * 0.1535% (0.34 0.02 0.02) = 0.000% QB ALA 110 - HN LEU 98 15.09 +/- 0.31 0.008% * 0.2547% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 98 13.68 +/- 0.94 0.015% * 0.1002% (0.22 0.02 0.02) = 0.000% HB2 LEU 80 - HN LEU 98 18.18 +/- 0.46 0.003% * 0.4410% (0.98 0.02 0.02) = 0.000% HG LEU 80 - HN LEU 98 18.73 +/- 0.97 0.002% * 0.2367% (0.53 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 98 20.04 +/- 1.62 0.002% * 0.2547% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LEU 98 16.69 +/- 0.54 0.004% * 0.0788% (0.18 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 710 (0.99, 9.69, 125.68 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 4.48, residual support = 9.68: QD2 LEU 40 - HN LEU 98 2.31 +/- 0.44 98.259% * 98.2829% (0.97 4.48 9.68) = 99.995% kept QG2 ILE 103 - HN LEU 98 5.61 +/- 0.23 0.856% * 0.3941% (0.87 0.02 29.09) = 0.003% QD1 LEU 67 - HN LEU 98 7.67 +/- 1.28 0.218% * 0.4297% (0.95 0.02 0.02) = 0.001% QD1 ILE 103 - HN LEU 98 5.92 +/- 0.32 0.630% * 0.0899% (0.20 0.02 29.09) = 0.001% QD2 LEU 71 - HN LEU 98 9.88 +/- 0.20 0.028% * 0.1263% (0.28 0.02 0.02) = 0.000% HB VAL 75 - HN LEU 98 12.32 +/- 0.25 0.008% * 0.3299% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN LEU 98 15.21 +/- 0.31 0.002% * 0.3472% (0.76 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 711 (0.73, 9.69, 125.68 ppm): 7 chemical-shift based assignments, quality = 0.378, support = 4.43, residual support = 74.2: QD1 LEU 98 - HN LEU 98 3.10 +/- 0.82 67.021% * 55.9244% (0.38 4.68 82.53) = 87.682% kept QG1 VAL 41 - HN LEU 98 3.79 +/- 0.12 22.525% * 16.6299% (0.15 3.38 19.00) = 8.763% kept QD2 LEU 104 - HN LEU 98 5.44 +/- 0.67 5.815% * 25.9843% (0.99 0.82 6.25) = 3.535% kept QG1 VAL 43 - HN LEU 98 5.02 +/- 0.62 4.570% * 0.1771% (0.28 0.02 0.02) = 0.019% QG2 VAL 18 - HN LEU 98 11.15 +/- 0.57 0.042% * 0.3100% (0.49 0.02 0.02) = 0.000% QD1 ILE 19 - HN LEU 98 12.60 +/- 0.53 0.017% * 0.5880% (0.92 0.02 0.02) = 0.000% QG2 THR 46 - HN LEU 98 14.20 +/- 0.66 0.009% * 0.3863% (0.61 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 712 (0.58, 9.69, 125.68 ppm): 9 chemical-shift based assignments, quality = 0.172, support = 4.39, residual support = 73.4: QD2 LEU 98 - HN LEU 98 3.14 +/- 0.79 83.282% * 35.6447% (0.15 4.68 82.53) = 86.207% kept QG2 VAL 41 - HN LEU 98 5.02 +/- 0.54 9.612% * 39.8447% (0.28 2.90 19.00) = 11.122% kept QD1 LEU 104 - HN LEU 98 5.65 +/- 0.25 4.331% * 20.6835% (0.31 1.36 6.25) = 2.602% kept QD1 LEU 63 - HN LEU 98 6.86 +/- 0.36 1.345% * 0.8856% (0.90 0.02 0.02) = 0.035% QD2 LEU 63 - HN LEU 98 7.80 +/- 1.10 0.855% * 0.8248% (0.84 0.02 0.02) = 0.020% QD1 LEU 73 - HN LEU 98 8.14 +/- 0.51 0.524% * 0.8856% (0.90 0.02 0.02) = 0.013% QD2 LEU 115 - HN LEU 98 12.99 +/- 0.60 0.027% * 0.5591% (0.57 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 98 14.28 +/- 0.47 0.016% * 0.5195% (0.53 0.02 0.02) = 0.000% QD1 LEU 80 - HN LEU 98 16.29 +/- 0.90 0.007% * 0.1524% (0.15 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 713 (2.99, 8.40, 123.79 ppm): 7 chemical-shift based assignments, quality = 0.946, support = 4.84, residual support = 62.6: O HB2 PHE 97 - HN PHE 97 2.58 +/- 0.26 96.893% * 98.7252% (0.95 4.84 62.56) = 99.993% kept QE LYS+ 106 - HN PHE 97 5.22 +/- 0.93 2.997% * 0.2270% (0.53 0.02 10.52) = 0.007% QE LYS+ 99 - HN PHE 97 9.35 +/- 0.54 0.049% * 0.2616% (0.61 0.02 0.02) = 0.000% QE LYS+ 102 - HN PHE 97 9.93 +/- 0.48 0.037% * 0.0755% (0.18 0.02 0.02) = 0.000% HB3 PHE 60 - HN PHE 97 11.50 +/- 1.06 0.016% * 0.1471% (0.34 0.02 0.02) = 0.000% HB3 TRP 27 - HN PHE 97 14.12 +/- 0.57 0.004% * 0.4163% (0.97 0.02 0.02) = 0.000% QE LYS+ 38 - HN PHE 97 15.49 +/- 1.09 0.003% * 0.1471% (0.34 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 714 (2.63, 8.40, 123.79 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 5.6, residual support = 45.7: HG2 MET 96 - HN PHE 97 3.64 +/- 0.25 99.963% * 99.4689% (0.73 5.60 45.73) = 100.000% kept HB2 ASP- 62 - HN PHE 97 14.49 +/- 0.85 0.030% * 0.1221% (0.25 0.02 0.02) = 0.000% HB2 PRO 52 - HN PHE 97 18.20 +/- 0.89 0.007% * 0.4090% (0.84 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 715 (2.38, 8.40, 123.79 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 5.19, residual support = 62.6: O HB3 PHE 97 - HN PHE 97 3.58 +/- 0.30 97.551% * 96.5063% (0.34 5.19 62.56) = 99.992% kept HB VAL 107 - HN PHE 97 6.76 +/- 0.30 2.331% * 0.3031% (0.28 0.02 2.48) = 0.008% HB2 GLU- 100 - HN PHE 97 11.92 +/- 0.38 0.079% * 0.6613% (0.61 0.02 0.02) = 0.001% QG GLN 32 - HN PHE 97 16.14 +/- 1.00 0.014% * 0.9107% (0.84 0.02 0.02) = 0.000% QG GLU- 79 - HN PHE 97 17.43 +/- 1.30 0.009% * 1.0879% (1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HN PHE 97 15.28 +/- 0.43 0.017% * 0.5307% (0.49 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 716 (2.24, 8.40, 123.79 ppm): 8 chemical-shift based assignments, quality = 0.518, support = 5.25, residual support = 50.1: HB2 MET 96 - HN PHE 97 4.12 +/- 0.11 79.567% * 35.2399% (0.31 6.07 45.73) = 68.757% kept HB2 ASP- 105 - HN PHE 97 5.24 +/- 0.33 20.125% * 63.3080% (0.98 3.44 59.66) = 31.242% kept HG12 ILE 119 - HN PHE 97 11.61 +/- 0.85 0.177% * 0.1546% (0.41 0.02 0.02) = 0.001% HG2 GLU- 100 - HN PHE 97 13.09 +/- 0.41 0.081% * 0.2873% (0.76 0.02 0.02) = 0.001% HG3 MET 92 - HN PHE 97 16.25 +/- 0.37 0.021% * 0.3372% (0.90 0.02 0.02) = 0.000% HB3 ASP- 76 - HN PHE 97 17.79 +/- 0.52 0.013% * 0.3140% (0.84 0.02 0.02) = 0.000% HB2 GLU- 29 - HN PHE 97 19.02 +/- 0.67 0.008% * 0.3010% (0.80 0.02 0.02) = 0.000% QG GLN 90 - HN PHE 97 19.03 +/- 0.83 0.009% * 0.0580% (0.15 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 717 (1.90, 8.40, 123.79 ppm): 8 chemical-shift based assignments, quality = 0.154, support = 6.07, residual support = 45.7: HB3 MET 96 - HN PHE 97 4.42 +/- 0.07 99.608% * 91.3867% (0.15 6.07 45.73) = 99.995% kept HB2 MET 92 - HN PHE 97 14.41 +/- 0.42 0.085% * 1.6916% (0.87 0.02 0.02) = 0.002% HB3 GLN 30 - HN PHE 97 14.32 +/- 0.79 0.094% * 1.4161% (0.73 0.02 0.02) = 0.001% HB3 LYS+ 38 - HN PHE 97 14.78 +/- 0.77 0.076% * 1.0260% (0.53 0.02 0.02) = 0.001% HB ILE 56 - HN PHE 97 13.93 +/- 0.45 0.105% * 0.7319% (0.38 0.02 0.02) = 0.001% HB3 PRO 58 - HN PHE 97 17.62 +/- 0.42 0.025% * 1.9116% (0.98 0.02 0.02) = 0.001% HB3 GLU- 14 - HN PHE 97 22.43 +/- 1.17 0.006% * 0.7319% (0.38 0.02 0.02) = 0.000% HG3 MET 11 - HN PHE 97 29.89 +/- 2.50 0.001% * 1.1041% (0.57 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.19 A, kept. Peak 718 (1.00, 8.40, 123.79 ppm): 6 chemical-shift based assignments, quality = 0.625, support = 1.23, residual support = 1.25: QG2 ILE 103 - HN PHE 97 3.68 +/- 0.31 88.064% * 46.4513% (0.61 1.26 1.20) = 87.920% kept QD2 LEU 40 - HN PHE 97 5.31 +/- 0.38 11.092% * 50.6096% (0.76 1.09 1.56) = 12.066% kept QD1 LEU 67 - HN PHE 97 9.28 +/- 1.56 0.551% * 0.8862% (0.73 0.02 0.02) = 0.010% HB VAL 75 - HN PHE 97 11.40 +/- 0.18 0.106% * 1.1545% (0.95 0.02 0.02) = 0.003% QD1 ILE 119 - HN PHE 97 10.59 +/- 0.33 0.166% * 0.3043% (0.25 0.02 0.02) = 0.001% HG3 LYS+ 74 - HN PHE 97 14.91 +/- 0.29 0.021% * 0.5941% (0.49 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 719 (2.52, 9.32, 123.66 ppm): 5 chemical-shift based assignments, quality = 0.236, support = 4.0, residual support = 12.0: HB3 PHE 95 - HN MET 96 3.16 +/- 0.10 99.972% * 95.7142% (0.24 4.00 11.99) = 100.000% kept HB3 TRP 87 - HN MET 96 14.51 +/- 0.36 0.011% * 1.0876% (0.54 0.02 0.02) = 0.000% HG3 GLN 116 - HN MET 96 16.13 +/- 0.39 0.006% * 0.9351% (0.46 0.02 0.02) = 0.000% HG2 GLU- 25 - HN MET 96 19.40 +/- 0.75 0.002% * 1.8830% (0.93 0.02 0.02) = 0.000% HG2 GLN 116 - HN MET 96 14.97 +/- 0.46 0.009% * 0.3802% (0.19 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 720 (2.21, 9.32, 123.66 ppm): 8 chemical-shift based assignments, quality = 0.944, support = 4.06, residual support = 115.5: O HB2 MET 96 - HN MET 96 2.76 +/- 0.14 99.781% * 98.0856% (0.94 4.06 115.54) = 99.999% kept HB2 ASP- 105 - HN MET 96 8.00 +/- 0.17 0.174% * 0.2171% (0.42 0.02 0.02) = 0.000% HB VAL 70 - HN MET 96 11.47 +/- 0.32 0.021% * 0.3517% (0.69 0.02 0.02) = 0.000% HB3 ASP- 76 - HN MET 96 13.56 +/- 0.53 0.008% * 0.3327% (0.65 0.02 0.02) = 0.000% QG GLN 17 - HN MET 96 14.79 +/- 0.49 0.004% * 0.3133% (0.61 0.02 0.02) = 0.000% HG2 GLU- 100 - HN MET 96 15.87 +/- 0.53 0.003% * 0.3701% (0.72 0.02 0.02) = 0.000% HG3 MET 92 - HN MET 96 13.48 +/- 0.39 0.008% * 0.0747% (0.15 0.02 0.02) = 0.000% HB2 GLU- 25 - HN MET 96 19.02 +/- 0.63 0.001% * 0.2548% (0.50 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 721 (1.94, 9.32, 123.66 ppm): 7 chemical-shift based assignments, quality = 0.574, support = 3.97, residual support = 115.5: O HB3 MET 96 - HN MET 96 2.82 +/- 0.14 99.917% * 97.5401% (0.57 3.97 115.54) = 100.000% kept HB2 LEU 40 - HN MET 96 11.52 +/- 0.34 0.023% * 0.7668% (0.89 0.02 0.02) = 0.000% HB VAL 18 - HN MET 96 10.99 +/- 1.36 0.038% * 0.4265% (0.50 0.02 0.02) = 0.000% HB2 LEU 67 - HN MET 96 11.95 +/- 0.60 0.019% * 0.2254% (0.26 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN MET 96 17.00 +/- 0.43 0.002% * 0.6491% (0.76 0.02 0.02) = 0.000% HB3 GLU- 14 - HN MET 96 20.65 +/- 1.22 0.001% * 0.2502% (0.29 0.02 0.02) = 0.000% HG3 MET 11 - HN MET 96 28.90 +/- 2.34 0.000% * 0.1420% (0.17 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 722 (1.80, 9.32, 123.66 ppm): 9 chemical-shift based assignments, quality = 0.187, support = 1.5, residual support = 16.4: HB VAL 43 - HN MET 96 3.70 +/- 0.18 99.395% * 76.2797% (0.19 1.50 16.41) = 99.977% kept HB2 LEU 71 - HN MET 96 11.51 +/- 0.37 0.117% * 4.4580% (0.82 0.02 0.02) = 0.007% HG2 PRO 93 - HN MET 96 10.99 +/- 0.44 0.159% * 2.5016% (0.46 0.02 0.02) = 0.005% QB LYS+ 102 - HN MET 96 12.19 +/- 0.19 0.081% * 3.7319% (0.69 0.02 0.02) = 0.004% QB LYS+ 65 - HN MET 96 13.58 +/- 0.23 0.042% * 4.2927% (0.79 0.02 0.02) = 0.002% HB2 LYS+ 99 - HN MET 96 11.72 +/- 0.53 0.106% * 1.4289% (0.26 0.02 0.02) = 0.002% QB LYS+ 66 - HN MET 96 12.25 +/- 0.48 0.081% * 1.2815% (0.24 0.02 0.02) = 0.001% HB3 GLN 17 - HN MET 96 16.30 +/- 0.39 0.014% * 4.7442% (0.87 0.02 0.02) = 0.001% QD LYS+ 81 - HN MET 96 19.24 +/- 0.73 0.005% * 1.2815% (0.24 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.02 A, kept. Peak 723 (1.19, 9.32, 123.66 ppm): 6 chemical-shift based assignments, quality = 0.848, support = 1.31, residual support = 1.31: QG2 THR 94 - HN MET 96 4.42 +/- 0.16 99.443% * 94.7091% (0.85 1.32 1.31) = 99.994% kept HB3 LEU 71 - HN MET 96 12.06 +/- 0.52 0.252% * 1.5193% (0.89 0.02 0.02) = 0.004% HD2 LYS+ 112 - HN MET 96 16.23 +/- 0.88 0.044% * 1.5743% (0.93 0.02 0.02) = 0.001% HB3 LYS+ 112 - HN MET 96 16.07 +/- 0.30 0.044% * 1.3932% (0.82 0.02 0.02) = 0.001% HG3 LYS+ 111 - HN MET 96 13.31 +/- 0.41 0.136% * 0.4466% (0.26 0.02 0.02) = 0.001% HG12 ILE 89 - HN MET 96 14.49 +/- 0.25 0.081% * 0.3576% (0.21 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.03 A, kept. Peak 724 (0.75, 9.32, 123.66 ppm): 6 chemical-shift based assignments, quality = 0.757, support = 2.96, residual support = 16.4: QG1 VAL 43 - HN MET 96 4.42 +/- 0.47 93.319% * 96.6032% (0.76 2.96 16.41) = 99.953% kept QG1 VAL 41 - HN MET 96 8.09 +/- 0.34 2.856% * 0.4949% (0.57 0.02 0.02) = 0.016% QG2 VAL 18 - HN MET 96 9.05 +/- 0.60 1.658% * 0.7874% (0.91 0.02 0.02) = 0.014% QG2 THR 46 - HN MET 96 9.50 +/- 0.65 1.124% * 0.8141% (0.94 0.02 0.02) = 0.010% QD2 LEU 104 - HN MET 96 9.93 +/- 0.53 0.861% * 0.5925% (0.69 0.02 0.02) = 0.006% QD1 ILE 19 - HN MET 96 12.78 +/- 0.38 0.183% * 0.7078% (0.82 0.02 0.02) = 0.001% Distance limit 4.54 A violated in 0 structures by 0.12 A, kept. Peak 725 (0.58, 9.32, 123.66 ppm): 9 chemical-shift based assignments, quality = 0.763, support = 0.0196, residual support = 0.045: QD1 LEU 63 - HN MET 96 5.30 +/- 0.16 49.518% * 19.4267% (0.85 0.02 0.02) = 68.938% kept QD2 LEU 63 - HN MET 96 7.07 +/- 0.36 9.173% * 18.0932% (0.79 0.02 0.02) = 11.894% kept QD1 LEU 73 - HN MET 96 7.86 +/- 0.71 5.507% * 19.4267% (0.85 0.02 0.02) = 7.667% kept QD2 LEU 98 - HN MET 96 6.12 +/- 0.66 23.943% * 3.3423% (0.15 0.02 0.46) = 5.735% kept QG2 VAL 41 - HN MET 96 7.28 +/- 0.72 9.067% * 6.0227% (0.26 0.02 0.02) = 3.913% kept QD2 LEU 115 - HN MET 96 10.22 +/- 0.56 1.005% * 12.2638% (0.54 0.02 0.02) = 0.883% QD1 LEU 104 - HN MET 96 10.06 +/- 0.30 1.074% * 6.6858% (0.29 0.02 0.02) = 0.515% QD2 LEU 80 - HN MET 96 11.44 +/- 0.43 0.493% * 11.3966% (0.50 0.02 0.02) = 0.402% QD1 LEU 80 - HN MET 96 13.35 +/- 1.03 0.221% * 3.3423% (0.15 0.02 0.02) = 0.053% Distance limit 4.48 A violated in 0 structures by 0.24 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 726 (0.10, 9.32, 123.66 ppm): 3 chemical-shift based assignments, quality = 0.516, support = 0.02, residual support = 0.02: QD1 ILE 89 - HN MET 96 10.07 +/- 0.22 22.715% * 55.1266% (0.72 0.02 0.02) = 50.669% kept QG2 VAL 83 - HN MET 96 10.47 +/- 0.56 18.331% * 35.1112% (0.46 0.02 0.02) = 26.043% kept QD2 LEU 31 - HN MET 96 8.57 +/- 0.65 58.955% * 9.7622% (0.13 0.02 0.02) = 23.288% kept Distance limit 4.34 A violated in 20 structures by 3.48 A, eliminated. Peak unassigned. Peak 727 (3.21, 9.87, 125.46 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 3.87, residual support = 73.5: O HB2 PHE 95 - HN PHE 95 2.40 +/- 0.13 100.000% *100.0000% (0.87 3.87 73.54) = 100.000% kept Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 728 (2.54, 9.87, 125.46 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 4.2, residual support = 73.5: O HB3 PHE 95 - HN PHE 95 3.58 +/- 0.10 99.963% * 99.3270% (0.98 4.20 73.54) = 100.000% kept HG2 GLN 116 - HN PHE 95 13.53 +/- 0.40 0.035% * 0.4566% (0.95 0.02 0.02) = 0.000% HG2 GLU- 25 - HN PHE 95 22.41 +/- 0.91 0.002% * 0.2164% (0.45 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 729 (2.41, 9.87, 125.46 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 3.24, residual support = 45.5: HB VAL 107 - HN PHE 95 3.95 +/- 0.22 97.803% * 98.3880% (0.99 3.24 45.55) = 99.990% kept HB3 PHE 45 - HN PHE 95 7.73 +/- 0.21 1.862% * 0.4204% (0.69 0.02 1.89) = 0.008% QE LYS+ 112 - HN PHE 95 10.75 +/- 0.83 0.288% * 0.4204% (0.69 0.02 0.02) = 0.001% QG GLU- 79 - HN PHE 95 15.17 +/- 0.99 0.036% * 0.2297% (0.38 0.02 0.02) = 0.000% QG GLN 32 - HN PHE 95 19.80 +/- 1.04 0.007% * 0.4204% (0.69 0.02 0.02) = 0.000% HG2 GLU- 29 - HN PHE 95 23.03 +/- 0.72 0.003% * 0.1211% (0.20 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 730 (1.18, 9.87, 125.46 ppm): 6 chemical-shift based assignments, quality = 0.856, support = 3.98, residual support = 14.7: QG2 THR 94 - HN PHE 95 2.37 +/- 0.28 93.737% * 78.5080% (0.87 3.97 14.20) = 98.306% kept QG2 VAL 107 - HN PHE 95 3.94 +/- 0.29 6.217% * 20.3965% (0.20 4.52 45.55) = 1.694% kept HG13 ILE 103 - HN PHE 95 9.10 +/- 0.28 0.036% * 0.2767% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 112 - HN PHE 95 13.10 +/- 0.40 0.004% * 0.4092% (0.90 0.02 0.02) = 0.000% HD2 LYS+ 112 - HN PHE 95 13.43 +/- 1.29 0.005% * 0.2221% (0.49 0.02 0.02) = 0.000% HB3 LEU 71 - HN PHE 95 16.38 +/- 0.53 0.001% * 0.1876% (0.41 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 731 (3.96, 8.03, 115.19 ppm): 12 chemical-shift based assignments, quality = 0.647, support = 3.08, residual support = 25.3: O HB THR 94 - HN THR 94 2.52 +/- 0.15 99.912% * 93.8032% (0.65 3.08 25.33) = 100.000% kept HD2 PRO 52 - HN THR 94 9.04 +/- 0.63 0.056% * 0.3212% (0.34 0.02 0.02) = 0.000% QB SER 48 - HN THR 94 11.55 +/- 0.30 0.011% * 0.7197% (0.76 0.02 0.02) = 0.000% HA2 GLY 51 - HN THR 94 12.38 +/- 0.49 0.008% * 0.4584% (0.49 0.02 0.02) = 0.000% QB SER 85 - HN THR 94 15.33 +/- 0.33 0.002% * 0.9089% (0.97 0.02 0.02) = 0.000% QB SER 117 - HN THR 94 13.66 +/- 0.63 0.005% * 0.2348% (0.25 0.02 0.02) = 0.000% HA LYS+ 65 - HN THR 94 18.50 +/- 0.67 0.001% * 0.8694% (0.92 0.02 0.02) = 0.000% HA ALA 120 - HN THR 94 18.86 +/- 0.63 0.001% * 0.8909% (0.95 0.02 0.02) = 0.000% HA ALA 88 - HN THR 94 13.99 +/- 0.45 0.003% * 0.1649% (0.18 0.02 0.02) = 0.000% HA LYS+ 121 - HN THR 94 18.58 +/- 0.42 0.001% * 0.5332% (0.57 0.02 0.02) = 0.000% HA2 GLY 16 - HN THR 94 21.10 +/- 0.57 0.000% * 0.9089% (0.97 0.02 0.02) = 0.000% HA GLN 32 - HN THR 94 21.73 +/- 0.73 0.000% * 0.1864% (0.20 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 732 (3.06, 8.03, 115.19 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 2.96, residual support = 27.2: HB2 PHE 45 - HN THR 94 2.56 +/- 0.44 99.968% * 98.8926% (0.95 2.96 27.21) = 100.000% kept QE LYS+ 111 - HN THR 94 11.04 +/- 0.47 0.023% * 0.7071% (1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HN THR 94 13.16 +/- 0.88 0.008% * 0.4003% (0.57 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 733 (2.44, 8.03, 115.19 ppm): 8 chemical-shift based assignments, quality = 0.566, support = 1.5, residual support = 27.2: HB3 PHE 45 - HN THR 94 4.17 +/- 0.42 95.011% * 91.6934% (0.57 1.50 27.21) = 99.969% kept HB VAL 107 - HN THR 94 7.43 +/- 0.38 4.023% * 0.4274% (0.20 0.02 0.02) = 0.020% QE LYS+ 112 - HN THR 94 10.92 +/- 0.79 0.354% * 1.2226% (0.57 0.02 0.02) = 0.005% HG3 MET 96 - HN THR 94 10.23 +/- 0.31 0.483% * 0.6004% (0.28 0.02 1.31) = 0.003% HB3 ASP- 62 - HN THR 94 14.39 +/- 0.83 0.078% * 1.4833% (0.69 0.02 0.02) = 0.001% HB3 ASP- 86 - HN THR 94 15.31 +/- 0.46 0.045% * 2.1403% (0.99 0.02 0.02) = 0.001% HG2 GLU- 29 - HN THR 94 22.57 +/- 0.78 0.004% * 2.1403% (0.99 0.02 0.02) = 0.000% HG2 GLU- 36 - HN THR 94 25.86 +/- 1.16 0.002% * 0.2922% (0.14 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.06 A, kept. Peak 734 (2.06, 8.03, 115.19 ppm): 11 chemical-shift based assignments, quality = 0.98, support = 4.39, residual support = 15.4: O HB2 PRO 93 - HN THR 94 4.21 +/- 0.06 86.959% * 97.8361% (0.98 4.39 15.46) = 99.956% kept HB VAL 108 - HN THR 94 6.39 +/- 0.96 10.475% * 0.3125% (0.69 0.02 0.02) = 0.038% HG3 PRO 52 - HN THR 94 8.46 +/- 1.48 2.226% * 0.1870% (0.41 0.02 0.02) = 0.005% HB2 ARG+ 54 - HN THR 94 13.00 +/- 1.11 0.119% * 0.3477% (0.76 0.02 0.02) = 0.000% HG2 PRO 58 - HN THR 94 12.60 +/- 1.03 0.142% * 0.1870% (0.41 0.02 0.02) = 0.000% HB ILE 119 - HN THR 94 15.12 +/- 0.79 0.043% * 0.2040% (0.45 0.02 0.02) = 0.000% HB2 GLN 30 - HN THR 94 17.67 +/- 0.90 0.017% * 0.2040% (0.45 0.02 0.02) = 0.000% HG3 GLN 30 - HN THR 94 18.48 +/- 1.00 0.013% * 0.0900% (0.20 0.02 0.02) = 0.000% HB3 GLU- 100 - HN THR 94 22.68 +/- 0.30 0.004% * 0.1708% (0.38 0.02 0.02) = 0.000% HB2 GLU- 14 - HN THR 94 24.41 +/- 1.45 0.002% * 0.2215% (0.49 0.02 0.02) = 0.000% HG2 MET 11 - HN THR 94 33.14 +/- 2.35 0.000% * 0.2394% (0.53 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 735 (1.36, 8.03, 115.19 ppm): 16 chemical-shift based assignments, quality = 0.875, support = 2.69, residual support = 14.6: O HB3 PRO 93 - HN THR 94 3.96 +/- 0.07 85.616% * 70.2638% (0.90 2.74 15.46) = 94.695% kept HB3 ASP- 44 - HN THR 94 5.51 +/- 0.48 13.340% * 25.2318% (0.49 1.81 0.02) = 5.299% kept QB ALA 84 - HN THR 94 10.30 +/- 0.33 0.280% * 0.4967% (0.87 0.02 0.02) = 0.002% HG3 LYS+ 106 - HN THR 94 11.21 +/- 0.49 0.176% * 0.4967% (0.87 0.02 0.02) = 0.001% HB VAL 42 - HN THR 94 11.90 +/- 0.42 0.122% * 0.3242% (0.57 0.02 0.02) = 0.001% HB3 LEU 73 - HN THR 94 12.57 +/- 0.71 0.088% * 0.3704% (0.65 0.02 0.02) = 0.001% HB2 LEU 63 - HN THR 94 11.68 +/- 0.58 0.141% * 0.2149% (0.38 0.02 0.02) = 0.000% HG LEU 98 - HN THR 94 13.18 +/- 0.93 0.067% * 0.4376% (0.76 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN THR 94 13.43 +/- 0.75 0.062% * 0.4376% (0.76 0.02 0.02) = 0.000% HB3 LEU 80 - HN THR 94 13.16 +/- 1.07 0.070% * 0.1592% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN THR 94 17.89 +/- 1.22 0.011% * 0.3242% (0.57 0.02 0.02) = 0.000% QB ALA 124 - HN THR 94 19.36 +/- 0.73 0.007% * 0.3704% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN THR 94 20.78 +/- 0.98 0.004% * 0.3933% (0.69 0.02 0.02) = 0.000% HB2 LEU 31 - HN THR 94 17.96 +/- 0.61 0.010% * 0.1003% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN THR 94 21.90 +/- 0.61 0.003% * 0.2787% (0.49 0.02 0.02) = 0.000% QB ALA 12 - HN THR 94 25.14 +/- 1.89 0.001% * 0.1003% (0.18 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 736 (1.21, 8.03, 115.19 ppm): 7 chemical-shift based assignments, quality = 0.341, support = 3.52, residual support = 25.3: QG2 THR 94 - HN THR 94 3.69 +/- 0.14 99.519% * 94.3589% (0.34 3.52 25.33) = 99.994% kept HG3 LYS+ 111 - HN THR 94 10.37 +/- 0.39 0.213% * 1.3127% (0.84 0.02 0.02) = 0.003% HG12 ILE 89 - HN THR 94 10.69 +/- 0.26 0.172% * 1.2011% (0.76 0.02 0.02) = 0.002% HD2 LYS+ 112 - HN THR 94 13.76 +/- 1.15 0.043% * 1.1412% (0.73 0.02 0.02) = 0.001% HB3 LYS+ 112 - HN THR 94 14.01 +/- 0.68 0.037% * 0.4851% (0.31 0.02 0.02) = 0.000% HB3 LEU 71 - HN THR 94 17.50 +/- 0.77 0.009% * 1.2585% (0.80 0.02 0.02) = 0.000% HG LEU 71 - HN THR 94 18.70 +/- 0.92 0.007% * 0.2425% (0.15 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 737 (0.64, 8.03, 115.19 ppm): 2 chemical-shift based assignments, quality = 0.888, support = 0.0198, residual support = 0.0198: QG2 ILE 89 - HN THR 94 6.24 +/- 0.26 96.899% * 76.3346% (0.90 0.02 0.02) = 99.017% kept QG1 VAL 83 - HN THR 94 11.18 +/- 0.52 3.101% * 23.6654% (0.28 0.02 0.02) = 0.983% Distance limit 4.43 A violated in 20 structures by 1.81 A, eliminated. Peak unassigned. Peak 738 (2.27, 8.46, 118.59 ppm): 9 chemical-shift based assignments, quality = 0.173, support = 3.88, residual support = 60.5: HG3 MET 92 - HN MET 92 4.09 +/- 0.33 95.619% * 40.3551% (0.14 4.04 63.86) = 94.807% kept QG GLN 90 - HN MET 92 7.31 +/- 0.63 4.072% * 51.8003% (0.87 0.81 0.02) = 5.182% kept HB2 ASP- 44 - HN MET 92 11.55 +/- 1.21 0.266% * 1.4458% (0.98 0.02 0.02) = 0.009% HB3 PHE 72 - HN MET 92 17.81 +/- 1.48 0.018% * 1.3616% (0.92 0.02 0.02) = 0.001% HG12 ILE 119 - HN MET 92 17.72 +/- 0.74 0.017% * 0.7760% (0.53 0.02 0.02) = 0.000% QG GLU- 15 - HN MET 92 24.45 +/- 1.60 0.003% * 1.4750% (1.00 0.02 0.02) = 0.000% QG GLU- 14 - HN MET 92 26.45 +/- 2.18 0.002% * 1.4234% (0.97 0.02 0.02) = 0.000% HB2 GLU- 29 - HN MET 92 23.62 +/- 1.64 0.003% * 0.2919% (0.20 0.02 0.02) = 0.000% QB MET 11 - HN MET 92 33.61 +/- 2.23 0.000% * 1.0710% (0.73 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.09 A, kept. Peak 739 (1.89, 8.46, 118.59 ppm): 11 chemical-shift based assignments, quality = 0.998, support = 3.94, residual support = 63.9: O HB2 MET 92 - HN MET 92 2.48 +/- 0.42 99.312% * 97.6996% (1.00 3.94 63.86) = 99.999% kept HB3 GLN 90 - HN MET 92 6.54 +/- 0.48 0.597% * 0.0871% (0.18 0.02 0.02) = 0.001% HB ILE 56 - HN MET 92 9.70 +/- 1.07 0.068% * 0.3218% (0.65 0.02 0.02) = 0.000% QB LYS+ 106 - HN MET 92 11.71 +/- 0.53 0.011% * 0.1240% (0.25 0.02 0.02) = 0.000% QB LYS+ 81 - HN MET 92 13.84 +/- 1.48 0.008% * 0.1107% (0.22 0.02 0.02) = 0.000% HB3 PRO 58 - HN MET 92 17.46 +/- 1.57 0.002% * 0.4800% (0.97 0.02 0.02) = 0.000% HB3 GLN 30 - HN MET 92 20.85 +/- 1.64 0.001% * 0.4705% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN MET 92 28.37 +/- 1.56 0.000% * 0.3983% (0.80 0.02 0.02) = 0.000% QB LYS+ 33 - HN MET 92 23.19 +/- 1.24 0.000% * 0.0673% (0.14 0.02 0.02) = 0.000% HB3 GLU- 14 - HN MET 92 28.55 +/- 2.02 0.000% * 0.0871% (0.18 0.02 0.02) = 0.000% HG3 MET 11 - HN MET 92 37.55 +/- 2.68 0.000% * 0.1535% (0.31 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 740 (1.71, 8.46, 118.59 ppm): 10 chemical-shift based assignments, quality = 0.562, support = 4.23, residual support = 63.2: O HB3 MET 92 - HN MET 92 3.62 +/- 0.29 93.059% * 77.4590% (0.57 4.25 63.86) = 98.899% kept HG3 PRO 93 - HN MET 92 6.42 +/- 0.47 4.103% * 19.3988% (0.20 3.04 1.30) = 1.092% kept HB ILE 89 - HN MET 92 7.95 +/- 1.56 2.238% * 0.1606% (0.25 0.02 0.02) = 0.005% QG1 ILE 56 - HN MET 92 9.07 +/- 0.58 0.491% * 0.4923% (0.76 0.02 0.02) = 0.003% QD LYS+ 106 - HN MET 92 12.87 +/- 0.98 0.052% * 0.5777% (0.90 0.02 0.02) = 0.000% HB2 LEU 73 - HN MET 92 15.54 +/- 1.29 0.021% * 0.4678% (0.73 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN MET 92 14.20 +/- 1.51 0.032% * 0.2888% (0.45 0.02 0.02) = 0.000% QD LYS+ 99 - HN MET 92 22.95 +/- 0.37 0.002% * 0.5947% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN MET 92 23.62 +/- 0.63 0.001% * 0.4167% (0.65 0.02 0.02) = 0.000% HB2 LEU 123 - HN MET 92 25.20 +/- 0.56 0.001% * 0.1434% (0.22 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 741 (1.25, 8.46, 118.59 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 3.55, residual support = 14.2: QB ALA 91 - HN MET 92 2.89 +/- 0.65 98.521% * 96.7014% (1.00 3.55 14.21) = 99.994% kept QG2 ILE 56 - HN MET 92 7.43 +/- 1.17 1.371% * 0.3749% (0.69 0.02 0.02) = 0.005% HG2 LYS+ 74 - HN MET 92 11.81 +/- 1.93 0.093% * 0.3530% (0.65 0.02 0.02) = 0.000% QG2 THR 23 - HN MET 92 16.38 +/- 1.55 0.009% * 0.1080% (0.20 0.02 0.02) = 0.000% HG13 ILE 19 - HN MET 92 21.67 +/- 1.64 0.001% * 0.4734% (0.87 0.02 0.02) = 0.000% QB ALA 34 - HN MET 92 19.08 +/- 0.79 0.002% * 0.2656% (0.49 0.02 0.02) = 0.000% QG2 THR 39 - HN MET 92 21.55 +/- 0.92 0.001% * 0.5445% (1.00 0.02 0.02) = 0.000% HG LEU 71 - HN MET 92 23.53 +/- 1.56 0.001% * 0.3310% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN MET 92 25.04 +/- 0.57 0.000% * 0.3749% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN MET 92 28.76 +/- 1.99 0.000% * 0.4734% (0.87 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.03 A, kept. Peak 742 (3.88, 7.72, 122.85 ppm): 12 chemical-shift based assignments, quality = 0.607, support = 2.49, residual support = 7.37: HA ILE 89 - HN ALA 91 3.85 +/- 0.38 99.565% * 96.1995% (0.61 2.49 7.37) = 100.000% kept HB3 SER 82 - HN ALA 91 14.39 +/- 0.36 0.041% * 0.2232% (0.18 0.02 0.02) = 0.000% HB3 SER 82 - HN TRP 27 10.61 +/- 0.70 0.301% * 0.0276% (0.02 0.02 0.02) = 0.000% HB THR 118 - HN ALA 91 19.35 +/- 0.50 0.007% * 1.2057% (0.95 0.02 0.02) = 0.000% HB3 SER 37 - HN TRP 27 15.05 +/- 0.69 0.033% * 0.0955% (0.07 0.02 0.02) = 0.000% HB THR 39 - HN TRP 27 16.55 +/- 1.29 0.020% * 0.0706% (0.06 0.02 0.02) = 0.000% HA ILE 89 - HN TRP 27 17.00 +/- 1.24 0.014% * 0.0955% (0.07 0.02 0.02) = 0.000% QB SER 13 - HN TRP 27 18.00 +/- 2.22 0.014% * 0.0647% (0.05 0.02 0.02) = 0.000% HB3 SER 37 - HN ALA 91 28.84 +/- 1.22 0.001% * 0.7731% (0.61 0.02 0.02) = 0.000% HB THR 39 - HN ALA 91 28.07 +/- 1.54 0.001% * 0.5714% (0.45 0.02 0.02) = 0.000% HB THR 118 - HN TRP 27 22.95 +/- 0.61 0.003% * 0.1490% (0.12 0.02 0.02) = 0.000% QB SER 13 - HN ALA 91 30.14 +/- 1.38 0.000% * 0.5240% (0.41 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.14 A, kept. Peak 743 (2.17, 7.72, 122.85 ppm): 14 chemical-shift based assignments, quality = 0.726, support = 4.96, residual support = 33.2: HB2 GLN 90 - HN ALA 91 3.90 +/- 0.68 66.849% * 98.1053% (0.73 4.96 33.20) = 99.985% kept HG3 GLU- 29 - HN TRP 27 5.56 +/- 0.34 9.552% * 0.0604% (0.11 0.02 0.02) = 0.009% HB2 GLU- 25 - HN TRP 27 4.87 +/- 0.10 19.559% * 0.0133% (0.02 0.02 0.02) = 0.004% HB3 GLU- 29 - HN TRP 27 6.47 +/- 0.12 3.628% * 0.0354% (0.07 0.02 0.02) = 0.002% HB3 GLU- 79 - HN ALA 91 12.23 +/- 0.67 0.085% * 0.1079% (0.20 0.02 0.02) = 0.000% HB3 GLU- 79 - HN TRP 27 10.04 +/- 0.90 0.255% * 0.0133% (0.02 0.02 0.02) = 0.000% QB GLU- 36 - HN TRP 27 13.21 +/- 0.40 0.050% * 0.0168% (0.03 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ALA 91 24.36 +/- 1.25 0.002% * 0.4888% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN TRP 27 18.14 +/- 2.04 0.010% * 0.0637% (0.12 0.02 0.02) = 0.000% HB2 GLU- 25 - HN ALA 91 21.35 +/- 1.49 0.004% * 0.1079% (0.20 0.02 0.02) = 0.000% HB3 GLU- 29 - HN ALA 91 25.17 +/- 1.24 0.001% * 0.2868% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN ALA 91 30.36 +/- 2.34 0.000% * 0.5156% (0.95 0.02 0.02) = 0.000% HB2 GLN 90 - HN TRP 27 20.38 +/- 0.92 0.004% * 0.0489% (0.09 0.02 0.02) = 0.000% QB GLU- 36 - HN ALA 91 27.54 +/- 1.22 0.001% * 0.1359% (0.25 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.17 A, kept. Peak 744 (1.86, 7.72, 122.85 ppm): 28 chemical-shift based assignments, quality = 0.991, support = 4.96, residual support = 33.2: HB3 GLN 90 - HN ALA 91 3.23 +/- 0.84 90.644% * 96.1676% (0.99 4.96 33.20) = 99.995% kept HB2 MET 92 - HN ALA 91 5.48 +/- 0.84 4.145% * 0.0604% (0.15 0.02 14.21) = 0.003% HB3 GLN 30 - HN TRP 27 5.95 +/- 0.53 4.574% * 0.0121% (0.03 0.02 0.02) = 0.001% QB LYS+ 81 - HN ALA 91 11.63 +/- 0.39 0.080% * 0.3778% (0.97 0.02 0.02) = 0.000% QB LYS+ 106 - HN ALA 91 13.88 +/- 0.97 0.044% * 0.3703% (0.95 0.02 0.02) = 0.000% HB3 PRO 52 - HN ALA 91 10.04 +/- 2.02 0.137% * 0.0976% (0.25 0.02 0.02) = 0.000% QB LYS+ 33 - HN TRP 27 9.78 +/- 0.74 0.235% * 0.0484% (0.12 0.02 0.02) = 0.000% HB ILE 56 - HN ALA 91 12.57 +/- 0.74 0.041% * 0.2216% (0.57 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ALA 91 14.24 +/- 1.83 0.015% * 0.3778% (0.97 0.02 0.02) = 0.000% QB LYS+ 81 - HN TRP 27 12.75 +/- 0.49 0.045% * 0.0467% (0.12 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 91 21.13 +/- 1.36 0.003% * 0.3703% (0.95 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ALA 91 21.14 +/- 0.96 0.003% * 0.3837% (0.98 0.02 0.02) = 0.000% QB LYS+ 33 - HN ALA 91 24.00 +/- 1.08 0.001% * 0.3914% (1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HN TRP 27 17.25 +/- 0.84 0.007% * 0.0458% (0.12 0.02 0.02) = 0.000% HB3 GLN 30 - HN ALA 91 21.48 +/- 1.21 0.003% * 0.0976% (0.25 0.02 0.02) = 0.000% HB ILE 103 - HN TRP 27 19.43 +/- 1.00 0.003% * 0.0458% (0.12 0.02 0.02) = 0.000% HB3 GLN 90 - HN TRP 27 20.67 +/- 0.88 0.003% * 0.0479% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN TRP 27 18.77 +/- 1.51 0.005% * 0.0199% (0.05 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 91 30.38 +/- 0.59 0.000% * 0.3613% (0.92 0.02 0.02) = 0.000% HB3 ASP- 105 - HN TRP 27 21.66 +/- 0.63 0.002% * 0.0474% (0.12 0.02 0.02) = 0.000% HG3 PRO 68 - HN TRP 27 22.86 +/- 0.53 0.002% * 0.0446% (0.11 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN TRP 27 23.33 +/- 1.29 0.001% * 0.0467% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ALA 91 30.00 +/- 1.92 0.000% * 0.1609% (0.41 0.02 0.02) = 0.000% HB ILE 56 - HN TRP 27 21.75 +/- 0.63 0.002% * 0.0274% (0.07 0.02 0.02) = 0.000% HG LEU 123 - HN ALA 91 27.22 +/- 0.77 0.001% * 0.0976% (0.25 0.02 0.02) = 0.000% HB2 MET 92 - HN TRP 27 19.67 +/- 2.10 0.002% * 0.0075% (0.02 0.02 0.02) = 0.000% HB3 PRO 52 - HN TRP 27 23.56 +/- 0.89 0.001% * 0.0121% (0.03 0.02 0.02) = 0.000% HG LEU 123 - HN TRP 27 26.70 +/- 0.64 0.001% * 0.0121% (0.03 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 2 structures by 0.18 A, kept. Peak 745 (1.26, 7.72, 122.85 ppm): 20 chemical-shift based assignments, quality = 0.923, support = 3.62, residual support = 14.4: O QB ALA 91 - HN ALA 91 2.49 +/- 0.30 98.298% * 96.2084% (0.92 3.62 14.35) = 99.999% kept QG2 THR 23 - HN TRP 27 5.58 +/- 0.45 1.563% * 0.0293% (0.05 0.02 2.16) = 0.000% QG2 ILE 56 - HN ALA 91 9.74 +/- 0.52 0.039% * 0.5321% (0.92 0.02 0.02) = 0.000% QB ALA 34 - HN TRP 27 9.57 +/- 0.42 0.038% * 0.0544% (0.09 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN ALA 91 12.98 +/- 0.58 0.006% * 0.2163% (0.38 0.02 0.02) = 0.000% HG13 ILE 19 - HN TRP 27 10.36 +/- 0.32 0.022% * 0.0432% (0.07 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 91 15.41 +/- 0.87 0.002% * 0.2370% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN TRP 27 11.66 +/- 0.54 0.012% * 0.0267% (0.05 0.02 0.02) = 0.000% HG LEU 71 - HN TRP 27 11.96 +/- 1.50 0.011% * 0.0243% (0.04 0.02 0.02) = 0.000% QG2 THR 39 - HN TRP 27 14.42 +/- 1.12 0.004% * 0.0657% (0.11 0.02 0.02) = 0.000% QB ALA 34 - HN ALA 91 20.09 +/- 1.09 0.000% * 0.4405% (0.76 0.02 0.02) = 0.000% QG2 ILE 56 - HN TRP 27 16.15 +/- 0.52 0.002% * 0.0657% (0.11 0.02 0.02) = 0.000% QG2 THR 39 - HN ALA 91 23.08 +/- 1.20 0.000% * 0.5321% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN TRP 27 18.05 +/- 1.97 0.001% * 0.0711% (0.12 0.02 0.02) = 0.000% QB ALA 91 - HN TRP 27 16.71 +/- 0.83 0.001% * 0.0657% (0.11 0.02 0.02) = 0.000% HG13 ILE 19 - HN ALA 91 22.77 +/- 0.72 0.000% * 0.3496% (0.61 0.02 0.02) = 0.000% HG LEU 71 - HN ALA 91 24.84 +/- 1.60 0.000% * 0.1966% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ALA 91 30.18 +/- 2.13 0.000% * 0.5751% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ALA 91 27.15 +/- 1.21 0.000% * 0.2370% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN TRP 27 19.78 +/- 0.88 0.001% * 0.0293% (0.05 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 747 (2.48, 6.80, 112.00 ppm): 8 chemical-shift based assignments, quality = 0.316, support = 0.0199, residual support = 0.0199: HG2 GLU- 36 - HE22 GLN 32 7.81 +/- 1.60 76.981% * 7.7282% (0.20 0.02 0.02) = 58.723% kept HB3 TRP 87 - HE22 GLN 90 10.64 +/- 1.46 22.071% * 18.6359% (0.49 0.02 0.02) = 40.601% kept HG3 MET 96 - HE22 GLN 32 19.03 +/- 1.36 0.591% * 4.5337% (0.12 0.02 0.02) = 0.265% HG3 MET 96 - HE22 GLN 90 23.01 +/- 1.18 0.164% * 11.8170% (0.31 0.02 0.02) = 0.192% HG3 GLN 116 - HE22 GLN 90 28.43 +/- 1.40 0.048% * 21.6759% (0.57 0.02 0.02) = 0.102% HB3 TRP 87 - HE22 GLN 32 24.82 +/- 2.17 0.121% * 7.1499% (0.19 0.02 0.02) = 0.085% HG2 GLU- 36 - HE22 GLN 90 36.06 +/- 1.92 0.011% * 20.1433% (0.53 0.02 0.02) = 0.023% HG3 GLN 116 - HE22 GLN 32 35.38 +/- 0.76 0.012% * 8.3162% (0.22 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 16 structures by 1.94 A, eliminated. Peak unassigned. Peak 748 (4.63, 7.76, 120.90 ppm): 3 chemical-shift based assignments, quality = 0.175, support = 5.16, residual support = 160.3: O HA LYS+ 102 - HN LYS+ 102 2.91 +/- 0.01 99.991% * 96.9751% (0.18 5.16 160.30) = 100.000% kept HA LEU 71 - HN LYS+ 102 13.95 +/- 0.68 0.009% * 0.8827% (0.41 0.02 0.02) = 0.000% HA ALA 20 - HN LYS+ 102 20.62 +/- 0.89 0.001% * 2.1423% (1.00 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 749 (4.15, 7.76, 120.90 ppm): 9 chemical-shift based assignments, quality = 0.607, support = 3.13, residual support = 12.5: O HA1 GLY 101 - HN LYS+ 102 3.44 +/- 0.12 99.763% * 96.2266% (0.61 3.13 12.52) = 99.999% kept HA ALA 34 - HN LYS+ 102 10.35 +/- 1.50 0.200% * 0.4167% (0.41 0.02 0.02) = 0.001% HA ASN 28 - HN LYS+ 102 14.59 +/- 1.27 0.020% * 0.2527% (0.25 0.02 0.02) = 0.000% HA THR 26 - HN LYS+ 102 20.28 +/- 1.22 0.003% * 1.0046% (0.99 0.02 0.02) = 0.000% HA GLU- 114 - HN LYS+ 102 19.33 +/- 0.51 0.003% * 0.7746% (0.76 0.02 0.02) = 0.000% HA LEU 115 - HN LYS+ 102 18.19 +/- 0.38 0.005% * 0.2818% (0.28 0.02 0.02) = 0.000% HA ILE 19 - HN LYS+ 102 19.92 +/- 0.84 0.003% * 0.3128% (0.31 0.02 0.02) = 0.000% HA CYS 53 - HN LYS+ 102 24.08 +/- 0.36 0.001% * 0.5738% (0.57 0.02 0.02) = 0.000% HA GLU- 25 - HN LYS+ 102 20.01 +/- 1.26 0.003% * 0.1564% (0.15 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 750 (3.54, 7.76, 120.90 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 3.13, residual support = 12.5: O HA2 GLY 101 - HN LYS+ 102 3.20 +/- 0.22 99.995% * 97.9813% (0.28 3.13 12.52) = 100.000% kept HB2 TRP 27 - HN LYS+ 102 17.55 +/- 1.05 0.004% * 1.0094% (0.45 0.02 0.02) = 0.000% HD2 PRO 93 - HN LYS+ 102 23.32 +/- 0.13 0.001% * 1.0094% (0.45 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 751 (2.01, 7.76, 120.90 ppm): 9 chemical-shift based assignments, quality = 0.794, support = 0.02, residual support = 0.02: QB GLU- 15 - HN LYS+ 102 16.93 +/- 1.38 17.542% * 13.6482% (0.95 0.02 0.02) = 23.055% kept QB GLU- 114 - HN LYS+ 102 16.87 +/- 0.59 17.154% * 12.0512% (0.84 0.02 0.02) = 19.907% kept HB ILE 19 - HN LYS+ 102 17.15 +/- 0.89 15.061% * 11.0262% (0.76 0.02 0.02) = 15.992% kept HG2 PRO 68 - HN LYS+ 102 18.05 +/- 2.58 15.553% * 9.9106% (0.69 0.02 0.02) = 14.843% kept HB3 PRO 68 - HN LYS+ 102 18.94 +/- 1.27 8.388% * 8.7509% (0.61 0.02 0.02) = 7.069% kept HG3 GLN 30 - HN LYS+ 102 17.07 +/- 1.04 15.910% * 3.5976% (0.25 0.02 0.02) = 5.512% kept HB2 LYS+ 111 - HN LYS+ 102 21.64 +/- 0.75 3.854% * 12.9393% (0.90 0.02 0.02) = 4.803% kept HB2 GLN 17 - HN LYS+ 102 21.82 +/- 0.75 3.510% * 13.6482% (0.95 0.02 0.02) = 4.613% kept HB3 GLU- 25 - HN LYS+ 102 22.44 +/- 1.31 3.028% * 14.4279% (1.00 0.02 0.02) = 4.207% kept Distance limit 4.35 A violated in 20 structures by 8.10 A, eliminated. Peak unassigned. Peak 752 (1.81, 7.76, 120.90 ppm): 10 chemical-shift based assignments, quality = 0.98, support = 4.69, residual support = 160.3: O QB LYS+ 102 - HN LYS+ 102 2.35 +/- 0.20 99.530% * 97.6711% (0.98 4.69 160.30) = 99.999% kept HG12 ILE 103 - HN LYS+ 102 6.11 +/- 0.21 0.399% * 0.1907% (0.45 0.02 22.36) = 0.001% HB VAL 41 - HN LYS+ 102 8.48 +/- 1.01 0.062% * 0.2579% (0.61 0.02 0.02) = 0.000% HB2 LEU 71 - HN LYS+ 102 11.76 +/- 0.76 0.007% * 0.3814% (0.90 0.02 0.02) = 0.000% QB LYS+ 66 - HN LYS+ 102 15.86 +/- 0.64 0.001% * 0.3405% (0.80 0.02 0.02) = 0.000% QB LYS+ 65 - HN LYS+ 102 19.22 +/- 0.39 0.000% * 0.3926% (0.92 0.02 0.02) = 0.000% HG2 PRO 93 - HN LYS+ 102 22.94 +/- 0.26 0.000% * 0.4169% (0.98 0.02 0.02) = 0.000% HG LEU 123 - HN LYS+ 102 18.51 +/- 0.70 0.000% * 0.0947% (0.22 0.02 0.02) = 0.000% HB3 GLN 17 - HN LYS+ 102 21.90 +/- 0.95 0.000% * 0.1596% (0.38 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 102 26.16 +/- 0.81 0.000% * 0.0947% (0.22 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 753 (1.42, 7.76, 120.90 ppm): 12 chemical-shift based assignments, quality = 0.278, support = 3.86, residual support = 119.0: HG2 LYS+ 102 - HN LYS+ 102 3.45 +/- 0.54 60.093% * 60.6174% (0.28 4.40 160.30) = 74.052% kept QB LEU 98 - HN LYS+ 102 3.73 +/- 0.32 39.834% * 32.0414% (0.28 2.33 1.13) = 25.947% kept HD3 LYS+ 121 - HN LYS+ 102 14.69 +/- 1.89 0.025% * 0.5611% (0.57 0.02 0.02) = 0.000% HB3 LEU 67 - HN LYS+ 102 14.08 +/- 0.62 0.014% * 0.7574% (0.76 0.02 0.02) = 0.000% HG LEU 73 - HN LYS+ 102 13.23 +/- 0.73 0.021% * 0.3719% (0.38 0.02 0.02) = 0.000% HG12 ILE 19 - HN LYS+ 102 18.75 +/- 1.20 0.003% * 0.9888% (1.00 0.02 0.02) = 0.000% QB ALA 61 - HN LYS+ 102 18.95 +/- 0.39 0.002% * 0.8888% (0.90 0.02 0.02) = 0.000% QG LYS+ 66 - HN LYS+ 102 17.69 +/- 0.67 0.004% * 0.5611% (0.57 0.02 0.02) = 0.000% QB ALA 110 - HN LYS+ 102 19.91 +/- 0.29 0.002% * 0.9888% (1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 102 20.41 +/- 0.58 0.002% * 0.5214% (0.53 0.02 0.02) = 0.000% HG LEU 80 - HN LYS+ 102 22.85 +/- 1.43 0.001% * 0.9823% (0.99 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 102 22.68 +/- 1.08 0.001% * 0.7196% (0.73 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 754 (0.74, 7.76, 120.90 ppm): 7 chemical-shift based assignments, quality = 0.737, support = 0.762, residual support = 0.494: QD2 LEU 104 - HN LYS+ 102 3.98 +/- 0.26 72.928% * 30.5250% (0.95 0.22 0.27) = 73.026% kept QD1 LEU 98 - HN LYS+ 102 5.59 +/- 0.89 13.678% * 59.0950% (0.18 2.27 1.13) = 26.516% kept QG1 VAL 41 - HN LYS+ 102 5.58 +/- 0.67 12.751% * 1.0126% (0.34 0.02 0.02) = 0.424% QG1 VAL 43 - HN LYS+ 102 9.28 +/- 0.86 0.599% * 1.5618% (0.53 0.02 0.02) = 0.031% QD1 ILE 19 - HN LYS+ 102 15.90 +/- 0.90 0.020% * 2.9620% (1.00 0.02 0.02) = 0.002% QG2 VAL 18 - HN LYS+ 102 16.18 +/- 0.59 0.018% * 2.2687% (0.76 0.02 0.02) = 0.001% QG2 THR 46 - HN LYS+ 102 19.28 +/- 0.63 0.006% * 2.5750% (0.87 0.02 0.02) = 0.001% Distance limit 4.13 A violated in 0 structures by 0.01 A, kept. Peak 755 (3.88, 8.62, 127.39 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 6.12, residual support = 31.6: O HA ILE 89 - HN GLN 90 2.21 +/- 0.02 99.997% * 98.6256% (0.61 6.12 31.64) = 100.000% kept HB3 SER 82 - HN GLN 90 12.91 +/- 0.34 0.003% * 0.0930% (0.18 0.02 0.02) = 0.000% HB THR 118 - HN GLN 90 20.76 +/- 0.40 0.000% * 0.5025% (0.95 0.02 0.02) = 0.000% HB3 SER 37 - HN GLN 90 29.06 +/- 0.99 0.000% * 0.3222% (0.61 0.02 0.02) = 0.000% HB THR 39 - HN GLN 90 28.48 +/- 1.42 0.000% * 0.2382% (0.45 0.02 0.02) = 0.000% QB SER 13 - HN GLN 90 30.62 +/- 1.38 0.000% * 0.2184% (0.41 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 756 (2.26, 8.62, 127.39 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 5.51, residual support = 92.1: QG GLN 90 - HN GLN 90 2.98 +/- 0.61 94.666% * 97.7451% (0.90 5.51 92.15) = 99.986% kept HG3 MET 92 - HN GLN 90 6.84 +/- 2.35 5.317% * 0.2398% (0.61 0.02 0.02) = 0.014% HB2 ASP- 44 - HN GLN 90 14.58 +/- 0.78 0.012% * 0.2871% (0.73 0.02 0.02) = 0.000% HB3 PHE 72 - HN GLN 90 20.45 +/- 1.08 0.002% * 0.3302% (0.84 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLN 90 22.34 +/- 0.61 0.001% * 0.3919% (0.99 0.02 0.02) = 0.000% HB2 GLU- 29 - HN GLN 90 23.12 +/- 1.10 0.001% * 0.2871% (0.73 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLN 90 20.92 +/- 0.67 0.001% * 0.0986% (0.25 0.02 0.02) = 0.000% QG GLU- 15 - HN GLN 90 26.42 +/- 1.55 0.000% * 0.2398% (0.61 0.02 0.02) = 0.000% QG GLU- 14 - HN GLN 90 27.90 +/- 1.65 0.000% * 0.3022% (0.76 0.02 0.02) = 0.000% QB MET 11 - HN GLN 90 34.80 +/- 2.02 0.000% * 0.0782% (0.20 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 758 (1.87, 8.62, 127.39 ppm): 13 chemical-shift based assignments, quality = 0.923, support = 5.67, residual support = 92.1: O HB3 GLN 90 - HN GLN 90 3.12 +/- 0.37 97.665% * 96.9071% (0.92 5.67 92.15) = 99.996% kept HB2 MET 92 - HN GLN 90 6.56 +/- 1.40 2.209% * 0.1389% (0.38 0.02 0.02) = 0.003% QB LYS+ 81 - HN GLN 90 10.40 +/- 0.43 0.088% * 0.3573% (0.97 0.02 0.02) = 0.000% QB LYS+ 106 - HN GLN 90 14.58 +/- 0.65 0.014% * 0.3629% (0.98 0.02 0.02) = 0.000% HB ILE 56 - HN GLN 90 14.39 +/- 0.72 0.013% * 0.3211% (0.87 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN GLN 90 16.00 +/- 1.57 0.007% * 0.2688% (0.73 0.02 0.02) = 0.000% HB ILE 103 - HN GLN 90 21.42 +/- 0.90 0.001% * 0.2543% (0.69 0.02 0.02) = 0.000% HB3 ASP- 105 - HN GLN 90 22.12 +/- 0.63 0.001% * 0.2829% (0.76 0.02 0.02) = 0.000% HB3 GLN 30 - HN GLN 90 21.43 +/- 1.08 0.001% * 0.1948% (0.53 0.02 0.02) = 0.000% QB LYS+ 33 - HN GLN 90 24.02 +/- 0.90 0.001% * 0.3211% (0.87 0.02 0.02) = 0.000% HB3 PRO 58 - HN GLN 90 21.87 +/- 0.94 0.001% * 0.0824% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN GLN 90 30.31 +/- 1.64 0.000% * 0.2688% (0.73 0.02 0.02) = 0.000% HG3 PRO 68 - HN GLN 90 31.42 +/- 0.57 0.000% * 0.2395% (0.65 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.04 A, kept. Peak 759 (0.64, 8.62, 127.39 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 6.43, residual support = 31.6: QG2 ILE 89 - HN GLN 90 3.12 +/- 0.28 100.000% *100.0000% (0.65 6.43 31.64) = 100.000% kept Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 760 (0.11, 8.62, 127.39 ppm): 4 chemical-shift based assignments, quality = 0.487, support = 5.56, residual support = 31.6: QD1 ILE 89 - HN GLN 90 4.39 +/- 0.19 94.626% * 99.5197% (0.49 5.56 31.64) = 99.990% kept QG2 VAL 83 - HN GLN 90 7.25 +/- 0.26 4.793% * 0.1834% (0.25 0.02 0.02) = 0.009% QG2 VAL 75 - HN GLN 90 10.57 +/- 0.93 0.551% * 0.1834% (0.25 0.02 0.02) = 0.001% QG2 VAL 42 - HN GLN 90 16.96 +/- 0.92 0.030% * 0.1135% (0.15 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.15 A, kept. Peak 761 (3.98, 7.91, 118.70 ppm): 13 chemical-shift based assignments, quality = 0.991, support = 3.86, residual support = 5.54: O HA ALA 88 - HN ILE 89 2.71 +/- 0.05 98.612% * 96.9792% (0.99 3.86 5.54) = 99.998% kept QB SER 85 - HN ILE 89 5.58 +/- 0.06 1.307% * 0.1129% (0.22 0.02 0.02) = 0.002% HB2 SER 82 - HN ILE 89 9.28 +/- 0.27 0.063% * 0.3279% (0.65 0.02 0.02) = 0.000% HA SER 48 - HN ILE 89 12.53 +/- 1.03 0.012% * 0.4892% (0.97 0.02 0.02) = 0.000% HD2 PRO 52 - HN ILE 89 14.24 +/- 1.32 0.006% * 0.4397% (0.87 0.02 0.02) = 0.000% HA VAL 18 - HN ILE 89 21.58 +/- 0.56 0.000% * 0.2870% (0.57 0.02 0.02) = 0.000% HA GLN 32 - HN ILE 89 24.11 +/- 1.01 0.000% * 0.4969% (0.98 0.02 0.02) = 0.000% HA GLU- 29 - HN ILE 89 21.97 +/- 1.10 0.000% * 0.2667% (0.53 0.02 0.02) = 0.000% HA LYS+ 33 - HN ILE 89 26.82 +/- 0.95 0.000% * 0.1903% (0.38 0.02 0.02) = 0.000% HA LYS+ 65 - HN ILE 89 27.90 +/- 0.35 0.000% * 0.1409% (0.28 0.02 0.02) = 0.000% HA GLN 116 - HN ILE 89 26.12 +/- 0.56 0.000% * 0.0782% (0.15 0.02 0.02) = 0.000% HA VAL 70 - HN ILE 89 26.57 +/- 0.55 0.000% * 0.0782% (0.15 0.02 0.02) = 0.000% HA2 GLY 16 - HN ILE 89 29.13 +/- 0.63 0.000% * 0.1129% (0.22 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 762 (3.89, 7.91, 118.70 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 5.91, residual support = 208.1: O HA ILE 89 - HN ILE 89 2.82 +/- 0.01 99.999% * 98.3313% (0.34 5.91 208.14) = 100.000% kept HB THR 118 - HN ILE 89 22.87 +/- 0.40 0.000% * 0.7085% (0.73 0.02 0.02) = 0.000% HA PHE 60 - HN ILE 89 20.51 +/- 0.55 0.001% * 0.2172% (0.22 0.02 0.02) = 0.000% HB3 SER 37 - HN ILE 89 28.03 +/- 0.80 0.000% * 0.3328% (0.34 0.02 0.02) = 0.000% HB THR 39 - HN ILE 89 27.88 +/- 1.16 0.000% * 0.2172% (0.22 0.02 0.02) = 0.000% QB SER 13 - HN ILE 89 30.14 +/- 1.77 0.000% * 0.1931% (0.20 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 763 (1.75, 7.91, 118.70 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 5.48, residual support = 208.1: O HB ILE 89 - HN ILE 89 2.57 +/- 0.04 99.861% * 98.8846% (0.45 5.48 208.14) = 99.999% kept QD LYS+ 81 - HN ILE 89 8.12 +/- 0.89 0.136% * 0.3609% (0.45 0.02 0.02) = 0.000% HB VAL 43 - HN ILE 89 14.63 +/- 0.51 0.003% * 0.4235% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN ILE 89 26.49 +/- 0.51 0.000% * 0.3309% (0.41 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 764 (1.23, 7.91, 118.70 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 5.61, residual support = 208.1: HG12 ILE 89 - HN ILE 89 1.91 +/- 0.03 99.962% * 97.8608% (0.76 5.61 208.14) = 100.000% kept QB ALA 91 - HN ILE 89 7.32 +/- 0.70 0.037% * 0.1409% (0.31 0.02 7.37) = 0.000% HG2 LYS+ 74 - HN ILE 89 14.35 +/- 0.70 0.001% * 0.3960% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN ILE 89 19.75 +/- 0.78 0.000% * 0.3136% (0.69 0.02 0.02) = 0.000% HG13 ILE 19 - HN ILE 89 22.60 +/- 0.68 0.000% * 0.2953% (0.65 0.02 0.02) = 0.000% HG LEU 71 - HN ILE 89 24.49 +/- 1.53 0.000% * 0.4094% (0.90 0.02 0.02) = 0.000% QG2 THR 39 - HN ILE 89 23.22 +/- 0.90 0.000% * 0.1409% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ILE 89 27.68 +/- 0.60 0.000% * 0.3813% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ILE 89 29.33 +/- 1.68 0.000% * 0.0618% (0.14 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 765 (0.63, 7.91, 118.70 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.93, residual support = 208.1: QG2 ILE 89 - HN ILE 89 3.71 +/- 0.00 97.562% * 99.7711% (1.00 5.93 208.14) = 99.996% kept QG1 VAL 83 - HN ILE 89 6.88 +/- 0.15 2.436% * 0.1770% (0.53 0.02 0.02) = 0.004% QD1 LEU 104 - HN ILE 89 22.76 +/- 0.40 0.002% * 0.0519% (0.15 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 766 (-0.07, 7.91, 118.70 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 5.43, residual support = 208.1: HG13 ILE 89 - HN ILE 89 2.85 +/- 0.14 100.000% *100.0000% (0.90 5.43 208.14) = 100.000% kept Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 768 (3.99, 7.82, 121.71 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 1.63, residual support = 10.5: O HA ALA 88 - HN ALA 88 2.29 +/- 0.01 99.977% * 91.6032% (0.84 1.63 10.55) = 100.000% kept HB2 SER 82 - HN ALA 88 9.52 +/- 0.44 0.020% * 1.2050% (0.90 0.02 0.02) = 0.000% HA SER 48 - HN ALA 88 15.44 +/- 1.08 0.001% * 1.3170% (0.98 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 88 17.07 +/- 1.41 0.001% * 0.8149% (0.61 0.02 0.02) = 0.000% HA GLU- 29 - HN ALA 88 23.26 +/- 1.28 0.000% * 1.0759% (0.80 0.02 0.02) = 0.000% HA VAL 18 - HN ALA 88 24.38 +/- 0.59 0.000% * 1.1223% (0.84 0.02 0.02) = 0.000% HA GLN 32 - HN ALA 88 25.40 +/- 1.23 0.000% * 1.0759% (0.80 0.02 0.02) = 0.000% HA LYS+ 33 - HN ALA 88 28.46 +/- 1.15 0.000% * 0.8692% (0.65 0.02 0.02) = 0.000% HA GLN 116 - HN ALA 88 28.87 +/- 0.64 0.000% * 0.4583% (0.34 0.02 0.02) = 0.000% HA VAL 70 - HN ALA 88 28.92 +/- 0.71 0.000% * 0.4583% (0.34 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 769 (1.33, 7.82, 121.71 ppm): 12 chemical-shift based assignments, quality = 0.726, support = 1.8, residual support = 10.5: O QB ALA 88 - HN ALA 88 2.51 +/- 0.03 98.246% * 91.0257% (0.73 1.80 10.55) = 99.995% kept QB ALA 84 - HN ALA 88 4.98 +/- 0.11 1.642% * 0.2150% (0.15 0.02 0.02) = 0.004% QG2 THR 77 - HN ALA 88 8.30 +/- 0.19 0.077% * 0.4753% (0.34 0.02 0.02) = 0.000% HB3 LEU 80 - HN ALA 88 9.65 +/- 0.61 0.033% * 0.9572% (0.69 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 88 18.28 +/- 0.39 0.001% * 0.6247% (0.45 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 88 21.18 +/- 1.20 0.000% * 1.1639% (0.84 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ALA 88 22.07 +/- 0.84 0.000% * 1.2497% (0.90 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 88 21.57 +/- 1.08 0.000% * 0.3102% (0.22 0.02 0.02) = 0.000% HB2 LEU 63 - HN ALA 88 25.06 +/- 0.38 0.000% * 0.7889% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ALA 88 30.07 +/- 0.61 0.000% * 1.3934% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ALA 88 31.11 +/- 1.27 0.000% * 1.3658% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 88 30.65 +/- 0.82 0.000% * 0.4301% (0.31 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 770 (3.42, 7.69, 117.92 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 3.84, residual support = 69.9: O HB2 TRP 87 - HN TRP 87 3.85 +/- 0.02 99.969% * 99.1872% (0.73 3.84 69.86) = 100.000% kept HB THR 46 - HN TRP 87 15.24 +/- 0.27 0.026% * 0.2427% (0.34 0.02 0.02) = 0.000% HB2 PHE 60 - HN TRP 87 20.61 +/- 0.56 0.004% * 0.4603% (0.65 0.02 0.02) = 0.000% HB2 HIS 122 - HN TRP 87 28.89 +/- 0.82 0.001% * 0.1098% (0.15 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.10 A, kept. Peak 771 (2.93, 7.69, 117.92 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 3.93, residual support = 22.4: HB2 ASP- 86 - HN TRP 87 2.74 +/- 0.11 99.968% * 97.4769% (0.80 3.93 22.41) = 100.000% kept HB2 ASP- 78 - HN TRP 87 11.86 +/- 0.44 0.017% * 0.3258% (0.53 0.02 0.02) = 0.000% HB2 ASN 28 - HN TRP 87 16.66 +/- 1.37 0.002% * 0.6193% (1.00 0.02 0.02) = 0.000% HB2 ASP- 76 - HN TRP 87 12.45 +/- 0.34 0.012% * 0.0956% (0.15 0.02 0.02) = 0.000% QE LYS+ 33 - HN TRP 87 23.37 +/- 1.28 0.000% * 0.6070% (0.98 0.02 0.02) = 0.000% QE LYS+ 65 - HN TRP 87 26.65 +/- 0.81 0.000% * 0.5977% (0.97 0.02 0.02) = 0.000% HB2 ASN 35 - HN TRP 87 24.17 +/- 1.26 0.000% * 0.2777% (0.45 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 772 (2.50, 7.69, 117.92 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 3.37, residual support = 69.9: O HB3 TRP 87 - HN TRP 87 3.26 +/- 0.05 99.990% * 99.1360% (1.00 3.37 69.86) = 100.000% kept HG2 GLU- 25 - HN TRP 87 16.08 +/- 1.83 0.010% * 0.2867% (0.49 0.02 0.02) = 0.000% HG3 GLN 116 - HN TRP 87 29.39 +/- 0.81 0.000% * 0.5773% (0.98 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.10 A, kept. Peak 773 (1.30, 7.69, 117.92 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 2.25, residual support = 5.2: QB ALA 88 - HN TRP 87 4.54 +/- 0.02 94.938% * 96.6995% (0.53 2.25 5.21) = 99.922% kept QG2 THR 77 - HN TRP 87 7.54 +/- 0.32 4.688% * 1.4635% (0.90 0.02 0.02) = 0.075% QG2 THR 23 - HN TRP 87 12.06 +/- 1.30 0.352% * 0.8586% (0.53 0.02 0.02) = 0.003% QB ALA 34 - HN TRP 87 18.82 +/- 0.78 0.020% * 0.3633% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN TRP 87 28.71 +/- 1.19 0.002% * 0.3633% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN TRP 87 27.91 +/- 0.53 0.002% * 0.2518% (0.15 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.18 A, kept. Peak 774 (0.08, 7.69, 117.92 ppm): 3 chemical-shift based assignments, quality = 0.797, support = 2.03, residual support = 18.1: QD1 ILE 89 - HN TRP 87 3.95 +/- 0.06 58.988% * 77.6469% (0.76 2.33 18.89) = 83.804% kept QG2 VAL 83 - HN TRP 87 4.21 +/- 0.24 40.987% * 21.5957% (0.97 0.51 14.02) = 16.196% kept QD2 LEU 31 - HN TRP 87 14.52 +/- 0.91 0.025% * 0.7574% (0.87 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 775 (0.10, 10.56, 128.74 ppm): 2 chemical-shift based assignments, quality = 0.46, support = 0.88, residual support = 14.2: QG2 VAL 83 - HE1 TRP 87 1.90 +/- 0.11 98.615% * 24.2193% (0.45 0.85 14.02) = 95.789% kept QD1 ILE 89 - HE1 TRP 87 3.91 +/- 0.08 1.385% * 75.7807% (0.73 1.63 18.89) = 4.211% kept Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 776 (3.97, 8.31, 124.24 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 3.33, residual support = 13.4: QB SER 85 - HN ASP- 86 3.02 +/- 0.03 93.276% * 96.0042% (0.76 3.33 13.42) = 99.973% kept HA ALA 88 - HN ASP- 86 5.11 +/- 0.04 3.970% * 0.5179% (0.69 0.02 0.02) = 0.023% HB2 SER 82 - HN ASP- 86 5.59 +/- 0.55 2.715% * 0.1163% (0.15 0.02 0.02) = 0.004% QB SER 48 - HN ASP- 86 12.53 +/- 0.88 0.020% * 0.1678% (0.22 0.02 0.02) = 0.000% HA SER 48 - HN ASP- 86 15.27 +/- 0.91 0.006% * 0.3380% (0.45 0.02 0.02) = 0.000% HD2 PRO 52 - HN ASP- 86 18.33 +/- 1.22 0.002% * 0.6761% (0.90 0.02 0.02) = 0.000% HB THR 94 - HN ASP- 86 13.81 +/- 0.80 0.011% * 0.1163% (0.15 0.02 0.02) = 0.000% HA GLN 32 - HN ASP- 86 22.62 +/- 0.88 0.001% * 0.5475% (0.73 0.02 0.02) = 0.000% HA LYS+ 65 - HN ASP- 86 29.55 +/- 0.41 0.000% * 0.6297% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HN ASP- 86 30.04 +/- 0.74 0.000% * 0.5762% (0.76 0.02 0.02) = 0.000% HA ALA 120 - HN ASP- 86 32.79 +/- 0.61 0.000% * 0.3099% (0.41 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 777 (3.82, 8.31, 124.24 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 2.25, residual support = 10.8: HA VAL 83 - HN ASP- 86 3.25 +/- 0.12 99.992% * 95.3192% (0.61 2.25 10.83) = 100.000% kept HB2 CYS 53 - HN ASP- 86 18.40 +/- 0.85 0.003% * 1.3481% (0.97 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 86 19.30 +/- 1.50 0.003% * 0.7350% (0.53 0.02 0.02) = 0.000% HA GLN 30 - HN ASP- 86 21.39 +/- 0.93 0.001% * 0.8473% (0.61 0.02 0.02) = 0.000% HD2 PRO 58 - HN ASP- 86 24.65 +/- 0.75 0.001% * 0.9596% (0.69 0.02 0.02) = 0.000% HA GLU- 100 - HN ASP- 86 26.99 +/- 1.00 0.000% * 0.7909% (0.57 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 778 (2.93, 8.31, 124.24 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 5.03, residual support = 41.7: O HB2 ASP- 86 - HN ASP- 86 2.64 +/- 0.34 99.976% * 98.5288% (0.98 5.03 41.75) = 100.000% kept HB2 ASP- 78 - HN ASP- 86 11.58 +/- 0.53 0.021% * 0.1111% (0.28 0.02 0.02) = 0.000% HB2 ASN 28 - HN ASP- 86 15.77 +/- 1.00 0.003% * 0.3584% (0.90 0.02 0.02) = 0.000% QE LYS+ 33 - HN ASP- 86 22.89 +/- 1.20 0.000% * 0.3200% (0.80 0.02 0.02) = 0.000% HB2 ASN 35 - HN ASP- 86 24.15 +/- 1.09 0.000% * 0.2902% (0.73 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASP- 86 27.07 +/- 0.83 0.000% * 0.3917% (0.98 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 779 (2.46, 8.31, 124.24 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 3.56, residual support = 41.7: O HB3 ASP- 86 - HN ASP- 86 2.69 +/- 0.68 99.996% * 96.0949% (0.41 3.56 41.75) = 100.000% kept HG3 MET 96 - HN ASP- 86 18.50 +/- 0.80 0.002% * 1.3024% (0.99 0.02 0.02) = 0.000% HG2 GLU- 29 - HN ASP- 86 19.79 +/- 1.21 0.002% * 0.3653% (0.28 0.02 0.02) = 0.000% HG2 GLU- 36 - HN ASP- 86 28.05 +/- 1.00 0.000% * 1.1398% (0.87 0.02 0.02) = 0.000% HB3 ASP- 62 - HN ASP- 86 27.99 +/- 0.66 0.000% * 1.0976% (0.84 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 780 (3.97, 8.05, 111.48 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 3.15, residual support = 18.0: O QB SER 85 - HN SER 85 2.19 +/- 0.06 98.664% * 95.7835% (0.76 3.15 18.04) = 99.994% kept HA ALA 88 - HN SER 85 4.78 +/- 0.04 0.921% * 0.5465% (0.69 0.02 0.02) = 0.005% HB2 SER 82 - HN SER 85 5.48 +/- 0.13 0.403% * 0.1228% (0.15 0.02 2.00) = 0.001% QB SER 48 - HN SER 85 10.74 +/- 0.88 0.008% * 0.1771% (0.22 0.02 0.02) = 0.000% HA SER 48 - HN SER 85 13.44 +/- 0.97 0.002% * 0.3567% (0.45 0.02 0.02) = 0.000% HD2 PRO 52 - HN SER 85 17.24 +/- 1.09 0.000% * 0.7135% (0.90 0.02 0.02) = 0.000% HB THR 94 - HN SER 85 14.17 +/- 0.68 0.001% * 0.1228% (0.15 0.02 0.02) = 0.000% HA GLN 32 - HN SER 85 23.64 +/- 0.67 0.000% * 0.5777% (0.73 0.02 0.02) = 0.000% HA LYS+ 65 - HN SER 85 29.18 +/- 0.39 0.000% * 0.6645% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HN SER 85 29.73 +/- 0.53 0.000% * 0.6080% (0.76 0.02 0.02) = 0.000% HA ALA 120 - HN SER 85 33.05 +/- 0.51 0.000% * 0.3271% (0.41 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 781 (3.70, 8.05, 111.48 ppm): 7 chemical-shift based assignments, quality = 0.487, support = 3.27, residual support = 20.5: O HA ALA 84 - HN SER 85 3.62 +/- 0.00 99.893% * 96.1679% (0.49 3.27 20.48) = 99.999% kept HA VAL 75 - HN SER 85 11.74 +/- 0.29 0.087% * 0.6359% (0.53 0.02 0.02) = 0.001% HB2 TRP 49 - HN SER 85 16.05 +/- 0.82 0.014% * 0.8302% (0.69 0.02 0.02) = 0.000% HA2 GLY 109 - HN SER 85 20.50 +/- 0.79 0.003% * 0.3731% (0.31 0.02 0.02) = 0.000% HD3 PRO 58 - HN SER 85 23.60 +/- 0.51 0.001% * 0.3361% (0.28 0.02 0.02) = 0.000% HA ILE 119 - HN SER 85 28.37 +/- 0.53 0.000% * 0.9237% (0.76 0.02 0.02) = 0.000% HA THR 118 - HN SER 85 28.34 +/- 0.58 0.000% * 0.7331% (0.61 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 782 (1.36, 8.05, 111.48 ppm): 16 chemical-shift based assignments, quality = 0.998, support = 3.87, residual support = 20.5: QB ALA 84 - HN SER 85 2.58 +/- 0.05 99.285% * 95.9092% (1.00 3.87 20.48) = 99.998% kept HB3 LEU 80 - HN SER 85 5.93 +/- 0.31 0.709% * 0.2615% (0.53 0.02 0.02) = 0.002% HB3 PRO 93 - HN SER 85 17.66 +/- 0.45 0.001% * 0.4971% (1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HN SER 85 17.57 +/- 0.40 0.001% * 0.3799% (0.76 0.02 0.02) = 0.000% HB3 LEU 73 - HN SER 85 17.01 +/- 0.87 0.001% * 0.1866% (0.38 0.02 0.02) = 0.000% HG LEU 98 - HN SER 85 21.52 +/- 0.83 0.000% * 0.4797% (0.97 0.02 0.02) = 0.000% HB2 LEU 31 - HN SER 85 19.40 +/- 0.60 0.001% * 0.1866% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN SER 85 22.49 +/- 1.27 0.000% * 0.3015% (0.61 0.02 0.02) = 0.000% HB2 LEU 63 - HN SER 85 24.27 +/- 0.42 0.000% * 0.3216% (0.65 0.02 0.02) = 0.000% HB VAL 42 - HN SER 85 22.31 +/- 0.54 0.000% * 0.1534% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN SER 85 24.07 +/- 0.71 0.000% * 0.1534% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN SER 85 27.40 +/- 0.73 0.000% * 0.2420% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN SER 85 24.90 +/- 1.41 0.000% * 0.1240% (0.25 0.02 0.02) = 0.000% QB ALA 124 - HN SER 85 31.02 +/- 0.85 0.000% * 0.4458% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN SER 85 28.60 +/- 1.59 0.000% * 0.2044% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN SER 85 28.58 +/- 1.09 0.000% * 0.1534% (0.31 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 783 (3.70, 7.58, 119.96 ppm): 7 chemical-shift based assignments, quality = 0.487, support = 3.93, residual support = 18.2: O HA ALA 84 - HN ALA 84 2.84 +/- 0.02 99.907% * 96.7913% (0.49 3.93 18.21) = 99.999% kept HA VAL 75 - HN ALA 84 9.22 +/- 0.30 0.087% * 0.5325% (0.53 0.02 0.02) = 0.000% HB2 TRP 49 - HN ALA 84 15.48 +/- 0.79 0.004% * 0.6952% (0.69 0.02 0.02) = 0.000% HA2 GLY 109 - HN ALA 84 19.32 +/- 0.82 0.001% * 0.3124% (0.31 0.02 0.02) = 0.000% HD3 PRO 58 - HN ALA 84 21.64 +/- 0.52 0.001% * 0.2814% (0.28 0.02 0.02) = 0.000% HA ILE 119 - HN ALA 84 26.15 +/- 0.53 0.000% * 0.7734% (0.76 0.02 0.02) = 0.000% HA THR 118 - HN ALA 84 26.33 +/- 0.61 0.000% * 0.6138% (0.61 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 784 (1.66, 7.58, 119.96 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 5.33, residual support = 42.1: HB VAL 83 - HN ALA 84 3.07 +/- 0.11 99.963% * 97.8502% (0.99 5.33 42.06) = 100.000% kept HD2 LYS+ 74 - HN ALA 84 15.04 +/- 0.89 0.008% * 0.1522% (0.41 0.02 0.02) = 0.000% HB3 MET 92 - HN ALA 84 13.65 +/- 1.98 0.018% * 0.0648% (0.18 0.02 0.02) = 0.000% HG3 PRO 93 - HN ALA 84 16.10 +/- 0.47 0.005% * 0.1948% (0.53 0.02 0.02) = 0.000% QB ALA 57 - HN ALA 84 16.37 +/- 0.71 0.005% * 0.0648% (0.18 0.02 0.02) = 0.000% QD LYS+ 65 - HN ALA 84 24.52 +/- 0.80 0.000% * 0.3573% (0.97 0.02 0.02) = 0.000% QD LYS+ 102 - HN ALA 84 23.78 +/- 1.08 0.000% * 0.2689% (0.73 0.02 0.02) = 0.000% QD LYS+ 38 - HN ALA 84 25.57 +/- 1.52 0.000% * 0.3670% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 121 - HN ALA 84 27.47 +/- 0.56 0.000% * 0.3502% (0.95 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN ALA 84 24.94 +/- 1.01 0.000% * 0.0923% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ALA 84 24.70 +/- 0.87 0.000% * 0.0571% (0.15 0.02 0.02) = 0.000% HB2 LEU 123 - HN ALA 84 31.98 +/- 0.64 0.000% * 0.1802% (0.49 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 785 (1.36, 7.58, 119.96 ppm): 16 chemical-shift based assignments, quality = 0.867, support = 4.25, residual support = 18.2: O QB ALA 84 - HN ALA 84 2.02 +/- 0.06 95.080% * 95.6494% (0.87 4.25 18.21) = 99.992% kept HB3 LEU 80 - HN ALA 84 3.65 +/- 0.51 4.917% * 0.1443% (0.28 0.02 0.02) = 0.008% HB3 LEU 73 - HN ALA 84 14.49 +/- 0.86 0.001% * 0.3357% (0.65 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 84 16.00 +/- 0.57 0.000% * 0.4654% (0.90 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 84 15.30 +/- 0.41 0.001% * 0.2526% (0.49 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 84 19.43 +/- 0.85 0.000% * 0.3966% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 84 20.75 +/- 1.34 0.000% * 0.4502% (0.87 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 84 19.88 +/- 0.56 0.000% * 0.2938% (0.57 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 84 17.32 +/- 0.51 0.000% * 0.0909% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ALA 84 22.62 +/- 1.35 0.000% * 0.2526% (0.49 0.02 0.02) = 0.000% HB2 LEU 63 - HN ALA 84 21.90 +/- 0.42 0.000% * 0.1948% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 84 25.88 +/- 0.71 0.000% * 0.3966% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 84 26.82 +/- 1.67 0.000% * 0.3565% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 84 26.14 +/- 1.07 0.000% * 0.2938% (0.57 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 84 29.22 +/- 0.85 0.000% * 0.3357% (0.65 0.02 0.02) = 0.000% QB ALA 12 - HN ALA 84 26.17 +/- 2.66 0.000% * 0.0909% (0.18 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 786 (0.60, 7.58, 119.96 ppm): 6 chemical-shift based assignments, quality = 0.691, support = 5.84, residual support = 41.4: QG1 VAL 83 - HN ALA 84 4.16 +/- 0.11 76.466% * 93.4194% (0.69 5.93 42.06) = 98.343% kept QD2 LEU 80 - HN ALA 84 5.25 +/- 0.62 23.397% * 5.1436% (0.95 0.24 0.02) = 1.657% kept QD1 LEU 73 - HN ALA 84 12.21 +/- 0.45 0.117% * 0.2781% (0.61 0.02 0.02) = 0.000% QD1 LEU 63 - HN ALA 84 17.70 +/- 0.41 0.013% * 0.2781% (0.61 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 84 20.84 +/- 0.54 0.005% * 0.4233% (0.92 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 84 22.82 +/- 0.55 0.003% * 0.4575% (1.00 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.10 A, kept. Peak 787 (0.07, 7.58, 119.96 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 6.34, residual support = 42.1: QG2 VAL 83 - HN ALA 84 3.49 +/- 0.17 93.531% * 99.3008% (0.76 6.34 42.06) = 99.986% kept QD1 ILE 89 - HN ALA 84 5.50 +/- 0.12 6.287% * 0.1994% (0.49 0.02 13.94) = 0.013% QG2 VAL 43 - HN ALA 84 10.36 +/- 0.39 0.149% * 0.0912% (0.22 0.02 0.02) = 0.000% QD2 LEU 31 - HN ALA 84 13.22 +/- 0.44 0.033% * 0.4087% (1.00 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 788 (4.00, 6.59, 123.60 ppm): 10 chemical-shift based assignments, quality = 0.755, support = 4.1, residual support = 21.2: HB2 SER 82 - HN VAL 83 3.23 +/- 0.27 99.631% * 97.0119% (0.75 4.10 21.23) = 99.999% kept HA ALA 88 - HN VAL 83 8.51 +/- 0.07 0.330% * 0.2679% (0.43 0.02 0.02) = 0.001% HA SER 48 - HN VAL 83 13.66 +/- 0.75 0.022% * 0.3789% (0.60 0.02 0.02) = 0.000% HA GLU- 29 - HN VAL 83 16.40 +/- 0.65 0.007% * 0.4638% (0.74 0.02 0.02) = 0.000% HA VAL 18 - HN VAL 83 18.94 +/- 0.53 0.003% * 0.4690% (0.75 0.02 0.02) = 0.000% HD2 PRO 52 - HN VAL 83 17.99 +/- 1.00 0.004% * 0.1614% (0.26 0.02 0.02) = 0.000% HA GLN 32 - HN VAL 83 19.71 +/- 0.59 0.002% * 0.2489% (0.40 0.02 0.02) = 0.000% HA LYS+ 33 - HN VAL 83 22.27 +/- 0.66 0.001% * 0.4243% (0.68 0.02 0.02) = 0.000% HA VAL 70 - HN VAL 83 24.10 +/- 0.47 0.001% * 0.2870% (0.46 0.02 0.02) = 0.000% HA GLN 116 - HN VAL 83 27.92 +/- 0.69 0.000% * 0.2870% (0.46 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 789 (3.82, 6.59, 123.60 ppm): 6 chemical-shift based assignments, quality = 0.458, support = 4.74, residual support = 87.1: O HA VAL 83 - HN VAL 83 2.81 +/- 0.01 99.995% * 97.7230% (0.46 4.74 87.08) = 100.000% kept HB2 CYS 53 - HN VAL 83 17.07 +/- 0.73 0.002% * 0.6558% (0.73 0.02 0.02) = 0.000% HA GLN 30 - HN VAL 83 17.67 +/- 0.71 0.002% * 0.4122% (0.46 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 83 19.25 +/- 1.19 0.001% * 0.3575% (0.40 0.02 0.02) = 0.000% HD2 PRO 58 - HN VAL 83 22.90 +/- 0.73 0.000% * 0.4668% (0.52 0.02 0.02) = 0.000% HA GLU- 100 - HN VAL 83 24.84 +/- 1.16 0.000% * 0.3847% (0.43 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 790 (1.66, 6.59, 123.60 ppm): 12 chemical-shift based assignments, quality = 0.748, support = 4.81, residual support = 87.1: O HB VAL 83 - HN VAL 83 2.21 +/- 0.11 99.996% * 97.6241% (0.75 4.81 87.08) = 100.000% kept HD2 LYS+ 74 - HN VAL 83 15.06 +/- 0.91 0.001% * 0.1682% (0.31 0.02 0.02) = 0.000% HB3 MET 92 - HN VAL 83 15.40 +/- 2.11 0.001% * 0.0717% (0.13 0.02 0.02) = 0.000% HG3 PRO 93 - HN VAL 83 17.72 +/- 0.52 0.000% * 0.2153% (0.40 0.02 0.02) = 0.000% QB ALA 57 - HN VAL 83 17.14 +/- 0.78 0.001% * 0.0717% (0.13 0.02 0.02) = 0.000% QD LYS+ 102 - HN VAL 83 23.15 +/- 1.31 0.000% * 0.2971% (0.55 0.02 0.02) = 0.000% QD LYS+ 38 - HN VAL 83 24.39 +/- 1.45 0.000% * 0.4056% (0.75 0.02 0.02) = 0.000% QD LYS+ 65 - HN VAL 83 24.42 +/- 0.93 0.000% * 0.3949% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 121 - HN VAL 83 27.69 +/- 0.74 0.000% * 0.3871% (0.71 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN VAL 83 26.33 +/- 1.05 0.000% * 0.1020% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN VAL 83 26.10 +/- 0.95 0.000% * 0.0631% (0.12 0.02 0.02) = 0.000% HB2 LEU 123 - HN VAL 83 32.10 +/- 0.76 0.000% * 0.1992% (0.37 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 791 (1.39, 6.59, 123.60 ppm): 13 chemical-shift based assignments, quality = 0.187, support = 0.0199, residual support = 0.0199: HB2 LEU 80 - HN VAL 83 3.95 +/- 0.51 99.756% * 2.8578% (0.19 0.02 0.02) = 99.388% kept HB3 LEU 73 - HN VAL 83 13.43 +/- 0.86 0.091% * 9.9416% (0.65 0.02 0.02) = 0.316% HB3 LYS+ 74 - HN VAL 83 13.28 +/- 0.46 0.093% * 4.7118% (0.31 0.02 0.02) = 0.153% QB LEU 98 - HN VAL 83 18.08 +/- 1.00 0.013% * 7.8727% (0.52 0.02 0.02) = 0.035% HB VAL 42 - HN VAL 83 19.44 +/- 0.69 0.009% * 10.5799% (0.70 0.02 0.02) = 0.033% HG3 LYS+ 33 - HN VAL 83 20.81 +/- 1.42 0.007% * 11.0607% (0.73 0.02 0.02) = 0.025% HG3 LYS+ 106 - HN VAL 83 20.96 +/- 1.62 0.005% * 7.4142% (0.49 0.02 0.02) = 0.014% HB3 PRO 93 - HN VAL 83 17.31 +/- 0.61 0.019% * 1.7684% (0.12 0.02 0.02) = 0.012% QB ALA 12 - HN VAL 83 24.83 +/- 2.73 0.003% * 10.5799% (0.70 0.02 0.02) = 0.010% HG3 LYS+ 65 - HN VAL 83 26.02 +/- 1.13 0.002% * 10.5799% (0.70 0.02 0.02) = 0.006% HG3 LYS+ 102 - HN VAL 83 26.06 +/- 2.00 0.001% * 9.5730% (0.63 0.02 0.02) = 0.005% HB2 LYS+ 112 - HN VAL 83 27.26 +/- 0.76 0.001% * 8.7588% (0.58 0.02 0.02) = 0.003% HD3 LYS+ 121 - HN VAL 83 28.56 +/- 1.59 0.001% * 4.3014% (0.28 0.02 0.02) = 0.001% Distance limit 3.72 A violated in 6 structures by 0.38 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 792 (0.61, 6.59, 123.60 ppm): 5 chemical-shift based assignments, quality = 0.742, support = 5.33, residual support = 85.9: QG1 VAL 83 - HN VAL 83 2.41 +/- 0.27 89.124% * 89.2141% (0.75 5.38 87.08) = 98.643% kept QD2 LEU 80 - HN VAL 83 3.91 +/- 0.60 10.677% * 10.2411% (0.31 1.49 0.02) = 1.357% kept QG2 ILE 89 - HN VAL 83 6.78 +/- 0.14 0.199% * 0.2029% (0.46 0.02 0.02) = 0.000% QD1 LEU 104 - HN VAL 83 22.44 +/- 0.76 0.000% * 0.2164% (0.49 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 83 21.52 +/- 0.63 0.000% * 0.1256% (0.28 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 793 (0.09, 6.59, 123.60 ppm): 3 chemical-shift based assignments, quality = 0.74, support = 5.32, residual support = 87.1: QG2 VAL 83 - HN VAL 83 3.62 +/- 0.08 97.243% * 99.4012% (0.74 5.32 87.08) = 99.990% kept QD1 ILE 89 - HN VAL 83 6.59 +/- 0.16 2.681% * 0.3677% (0.73 0.02 0.02) = 0.010% QD2 LEU 31 - HN VAL 83 11.99 +/- 0.47 0.077% * 0.2311% (0.46 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 794 (4.01, 8.64, 114.33 ppm): 11 chemical-shift based assignments, quality = 0.867, support = 4.32, residual support = 34.9: O HB2 SER 82 - HN SER 82 2.95 +/- 0.62 99.784% * 96.8666% (0.87 4.32 34.92) = 100.000% kept HA ALA 88 - HN SER 82 9.12 +/- 0.15 0.186% * 0.1438% (0.28 0.02 0.02) = 0.000% HA SER 48 - HN SER 82 13.30 +/- 0.77 0.020% * 0.2517% (0.49 0.02 0.02) = 0.000% HA GLU- 29 - HN SER 82 17.57 +/- 0.55 0.003% * 0.4892% (0.95 0.02 0.02) = 0.000% HA VAL 18 - HN SER 82 20.01 +/- 0.57 0.002% * 0.4774% (0.92 0.02 0.02) = 0.000% HA LYS+ 33 - HN SER 82 23.73 +/- 0.67 0.001% * 0.5160% (1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HN SER 82 18.56 +/- 0.74 0.003% * 0.0700% (0.14 0.02 0.02) = 0.000% HA VAL 70 - HN SER 82 25.78 +/- 0.41 0.000% * 0.4638% (0.90 0.02 0.02) = 0.000% HA GLN 32 - HN SER 82 21.42 +/- 0.65 0.001% * 0.1289% (0.25 0.02 0.02) = 0.000% HA GLN 116 - HN SER 82 29.52 +/- 0.51 0.000% * 0.4638% (0.90 0.02 0.02) = 0.000% HB2 SER 37 - HN SER 82 27.10 +/- 0.96 0.000% * 0.1289% (0.25 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 795 (3.87, 8.64, 114.33 ppm): 8 chemical-shift based assignments, quality = 0.687, support = 3.71, residual support = 34.9: O HB3 SER 82 - HN SER 82 2.48 +/- 0.37 99.974% * 96.1738% (0.69 3.71 34.92) = 100.000% kept HA ILE 89 - HN SER 82 10.46 +/- 0.15 0.024% * 0.7556% (1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 82 19.76 +/- 0.92 0.001% * 0.1495% (0.20 0.02 0.02) = 0.000% HA GLN 30 - HN SER 82 18.90 +/- 0.67 0.001% * 0.1166% (0.15 0.02 0.02) = 0.000% HB3 SER 37 - HN SER 82 25.92 +/- 0.59 0.000% * 0.7556% (1.00 0.02 0.02) = 0.000% QB SER 13 - HN SER 82 26.94 +/- 2.02 0.000% * 0.7147% (0.95 0.02 0.02) = 0.000% HB THR 39 - HN SER 82 26.77 +/- 1.35 0.000% * 0.7292% (0.97 0.02 0.02) = 0.000% HB THR 118 - HN SER 82 26.46 +/- 0.54 0.000% * 0.6050% (0.80 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 796 (1.87, 8.64, 114.33 ppm): 13 chemical-shift based assignments, quality = 0.965, support = 5.08, residual support = 19.1: QB LYS+ 81 - HN SER 82 3.10 +/- 0.07 99.962% * 96.7226% (0.97 5.08 19.13) = 100.000% kept HB3 GLN 90 - HN SER 82 13.03 +/- 0.44 0.019% * 0.3640% (0.92 0.02 0.02) = 0.000% HB2 MET 92 - HN SER 82 15.94 +/- 2.53 0.009% * 0.1480% (0.38 0.02 0.02) = 0.000% HB3 GLN 30 - HN SER 82 16.85 +/- 0.79 0.004% * 0.2074% (0.53 0.02 0.02) = 0.000% QB LYS+ 106 - HN SER 82 19.49 +/- 1.03 0.002% * 0.3865% (0.98 0.02 0.02) = 0.000% QB LYS+ 33 - HN SER 82 19.91 +/- 0.78 0.001% * 0.3420% (0.87 0.02 0.02) = 0.000% HB ILE 56 - HN SER 82 21.43 +/- 0.59 0.001% * 0.3420% (0.87 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN SER 82 21.41 +/- 1.45 0.001% * 0.2863% (0.73 0.02 0.02) = 0.000% HB ILE 103 - HN SER 82 24.33 +/- 1.50 0.000% * 0.2708% (0.69 0.02 0.02) = 0.000% HB3 ASP- 105 - HN SER 82 26.54 +/- 0.74 0.000% * 0.3013% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN SER 82 28.75 +/- 1.40 0.000% * 0.2863% (0.73 0.02 0.02) = 0.000% HG3 PRO 68 - HN SER 82 31.56 +/- 0.48 0.000% * 0.2551% (0.65 0.02 0.02) = 0.000% HB3 PRO 58 - HN SER 82 26.56 +/- 0.71 0.000% * 0.0878% (0.22 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 797 (1.58, 8.64, 114.33 ppm): 3 chemical-shift based assignments, quality = 0.249, support = 5.08, residual support = 19.1: QG LYS+ 81 - HN SER 82 4.53 +/- 0.15 99.985% * 98.7607% (0.25 5.08 19.13) = 100.000% kept HG3 ARG+ 54 - HN SER 82 22.18 +/- 1.14 0.008% * 0.7584% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 106 - HN SER 82 22.68 +/- 1.92 0.007% * 0.4809% (0.31 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 798 (0.61, 8.64, 114.33 ppm): 7 chemical-shift based assignments, quality = 0.914, support = 4.15, residual support = 18.7: QG1 VAL 83 - HN SER 82 4.50 +/- 0.26 63.642% * 78.7443% (0.95 4.50 21.23) = 87.787% kept QD2 LEU 80 - HN SER 82 5.01 +/- 0.60 34.280% * 20.3304% (0.69 1.60 0.21) = 12.208% kept QG2 ILE 89 - HN SER 82 8.11 +/- 0.23 1.927% * 0.1262% (0.34 0.02 0.02) = 0.004% QD1 LEU 73 - HN SER 82 12.50 +/- 0.41 0.134% * 0.1141% (0.31 0.02 0.02) = 0.000% QD1 LEU 63 - HN SER 82 19.28 +/- 0.44 0.010% * 0.1141% (0.31 0.02 0.02) = 0.000% QD2 LEU 115 - HN SER 82 22.75 +/- 0.57 0.004% * 0.2392% (0.65 0.02 0.02) = 0.000% QD1 LEU 104 - HN SER 82 24.31 +/- 0.67 0.003% * 0.3317% (0.90 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.06 A, kept. Peak 799 (1.87, 7.29, 121.74 ppm): 13 chemical-shift based assignments, quality = 0.965, support = 5.22, residual support = 106.5: O QB LYS+ 81 - HN LYS+ 81 2.14 +/- 0.14 99.995% * 96.8069% (0.97 5.22 106.47) = 100.000% kept HB3 GLN 90 - HN LYS+ 81 12.43 +/- 0.45 0.003% * 0.3546% (0.92 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 81 15.57 +/- 2.21 0.001% * 0.1442% (0.38 0.02 0.02) = 0.000% HB3 GLN 30 - HN LYS+ 81 17.03 +/- 0.77 0.000% * 0.2021% (0.53 0.02 0.02) = 0.000% QB LYS+ 106 - HN LYS+ 81 19.78 +/- 0.74 0.000% * 0.3765% (0.98 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 81 19.48 +/- 1.53 0.000% * 0.2789% (0.73 0.02 0.02) = 0.000% QB LYS+ 33 - HN LYS+ 81 20.16 +/- 0.74 0.000% * 0.3332% (0.87 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 81 20.29 +/- 0.67 0.000% * 0.3332% (0.87 0.02 0.02) = 0.000% HB ILE 103 - HN LYS+ 81 25.20 +/- 1.15 0.000% * 0.2639% (0.69 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LYS+ 81 26.64 +/- 0.45 0.000% * 0.2936% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LYS+ 81 29.26 +/- 1.60 0.000% * 0.2789% (0.73 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 81 25.04 +/- 0.81 0.000% * 0.0855% (0.22 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 81 30.93 +/- 0.54 0.000% * 0.2485% (0.65 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 800 (1.55, 7.29, 121.74 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.69, residual support = 106.5: QG LYS+ 81 - HN LYS+ 81 2.84 +/- 0.39 99.991% * 98.9320% (0.97 5.69 106.47) = 100.000% kept HD3 LYS+ 74 - HN LYS+ 81 14.76 +/- 1.04 0.007% * 0.1229% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN LYS+ 81 22.12 +/- 0.90 0.001% * 0.3409% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 106 - HN LYS+ 81 23.08 +/- 1.70 0.000% * 0.3326% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN LYS+ 81 25.13 +/- 0.50 0.000% * 0.1112% (0.31 0.02 0.02) = 0.000% HG LEU 104 - HN LYS+ 81 27.64 +/- 0.68 0.000% * 0.0802% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 121 - HN LYS+ 81 29.97 +/- 0.49 0.000% * 0.0802% (0.22 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 801 (0.58, 7.29, 121.74 ppm): 9 chemical-shift based assignments, quality = 0.301, support = 4.99, residual support = 32.3: QD1 LEU 80 - HN LYS+ 81 3.78 +/- 0.35 85.148% * 20.4567% (0.15 4.78 32.28) = 60.411% kept QD2 LEU 80 - HN LYS+ 81 5.35 +/- 0.52 14.755% * 77.3611% (0.53 5.30 32.28) = 39.588% kept QD1 LEU 73 - HN LYS+ 81 12.63 +/- 0.43 0.062% * 0.4972% (0.90 0.02 0.02) = 0.001% QD1 LEU 63 - HN LYS+ 81 18.81 +/- 0.50 0.006% * 0.4972% (0.90 0.02 0.02) = 0.000% QG2 VAL 41 - HN LYS+ 81 16.46 +/- 0.53 0.013% * 0.1541% (0.28 0.02 0.02) = 0.000% QD2 LEU 63 - HN LYS+ 81 20.56 +/- 0.60 0.003% * 0.4631% (0.84 0.02 0.02) = 0.000% QD2 LEU 98 - HN LYS+ 81 17.30 +/- 0.67 0.010% * 0.0855% (0.15 0.02 0.02) = 0.000% QD2 LEU 115 - HN LYS+ 81 21.94 +/- 0.63 0.002% * 0.3139% (0.57 0.02 0.02) = 0.000% QD1 LEU 104 - HN LYS+ 81 24.55 +/- 0.47 0.001% * 0.1711% (0.31 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.01 A, kept. Peak 802 (2.91, 8.02, 121.50 ppm): 7 chemical-shift based assignments, quality = 0.542, support = 2.74, residual support = 8.75: HB2 ASP- 76 - HN GLU- 79 2.47 +/- 0.71 76.781% * 33.4616% (0.51 2.19 5.84) = 62.727% kept HB2 ASP- 78 - HN GLU- 79 3.34 +/- 0.27 23.209% * 65.7795% (0.60 3.67 13.64) = 37.273% kept HB2 ASP- 86 - HN GLU- 79 11.97 +/- 0.58 0.009% * 0.0495% (0.08 0.02 0.02) = 0.000% HB2 ASN 28 - HN GLU- 79 16.46 +/- 0.74 0.001% * 0.1502% (0.25 0.02 0.02) = 0.000% QE LYS+ 33 - HN GLU- 79 20.25 +/- 1.30 0.000% * 0.1923% (0.32 0.02 0.02) = 0.000% QE LYS+ 65 - HN GLU- 79 19.40 +/- 0.85 0.001% * 0.1016% (0.17 0.02 0.02) = 0.000% HB2 ASN 69 - HN GLU- 79 27.00 +/- 0.59 0.000% * 0.2654% (0.44 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 804 (2.34, 8.02, 121.50 ppm): 7 chemical-shift based assignments, quality = 0.0941, support = 3.92, residual support = 53.5: O HB2 GLU- 79 - HN GLU- 79 2.32 +/- 0.19 99.996% * 92.0479% (0.09 3.92 53.46) = 100.000% kept HG2 PRO 52 - HN GLU- 79 13.88 +/- 0.79 0.002% * 1.3639% (0.27 0.02 0.02) = 0.000% HG3 GLU- 25 - HN GLU- 79 16.29 +/- 0.70 0.001% * 1.9680% (0.39 0.02 0.02) = 0.000% HB2 PRO 58 - HN GLU- 79 19.84 +/- 0.82 0.000% * 2.4359% (0.49 0.02 0.02) = 0.000% HB3 PHE 97 - HN GLU- 79 21.25 +/- 0.70 0.000% * 1.0377% (0.21 0.02 0.02) = 0.000% HB2 GLN 116 - HN GLU- 79 24.93 +/- 0.61 0.000% * 0.6773% (0.14 0.02 0.02) = 0.000% HB2 GLU- 100 - HN GLU- 79 27.88 +/- 1.01 0.000% * 0.4694% (0.09 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 805 (2.15, 8.02, 121.50 ppm): 6 chemical-shift based assignments, quality = 0.588, support = 3.78, residual support = 53.5: O HB3 GLU- 79 - HN GLU- 79 2.83 +/- 0.32 99.933% * 98.1587% (0.59 3.78 53.46) = 100.000% kept HB2 GLN 90 - HN GLU- 79 10.40 +/- 0.84 0.063% * 0.4115% (0.47 0.02 0.02) = 0.000% HB3 GLU- 29 - HN GLU- 79 18.43 +/- 0.65 0.002% * 0.4970% (0.56 0.02 0.02) = 0.000% HG3 GLU- 29 - HN GLU- 79 17.63 +/- 0.64 0.002% * 0.3048% (0.35 0.02 0.02) = 0.000% QB GLU- 36 - HN GLU- 79 23.51 +/- 0.76 0.000% * 0.5337% (0.60 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLU- 79 27.50 +/- 2.41 0.000% * 0.0943% (0.11 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.03 A, kept. Peak 819 (2.79, 8.52, 119.25 ppm): 5 chemical-shift based assignments, quality = 0.487, support = 3.95, residual support = 35.9: O HB3 ASP- 78 - HN ASP- 78 2.74 +/- 0.38 99.396% * 97.1566% (0.49 3.95 35.90) = 99.994% kept QB CYS 50 - HN ASP- 78 7.17 +/- 0.57 0.478% * 0.9749% (0.97 0.02 0.02) = 0.005% QE LYS+ 74 - HN ASP- 78 9.40 +/- 1.32 0.123% * 0.9901% (0.98 0.02 0.02) = 0.001% HB2 PHE 72 - HN ASP- 78 16.31 +/- 0.56 0.003% * 0.2249% (0.22 0.02 0.02) = 0.000% HB3 ASN 69 - HN ASP- 78 27.98 +/- 0.32 0.000% * 0.6535% (0.65 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 820 (2.91, 8.52, 119.25 ppm): 7 chemical-shift based assignments, quality = 0.958, support = 4.8, residual support = 31.1: O HB2 ASP- 78 - HN ASP- 78 2.45 +/- 0.39 84.274% * 50.3164% (0.98 4.69 35.90) = 84.569% kept HB2 ASP- 76 - HN ASP- 78 3.66 +/- 0.68 15.716% * 49.2289% (0.84 5.38 4.46) = 15.431% kept HB2 ASP- 86 - HN ASP- 78 11.58 +/- 0.39 0.009% * 0.0296% (0.14 0.02 0.02) = 0.000% HB2 ASN 28 - HN ASP- 78 17.68 +/- 0.36 0.001% * 0.0900% (0.41 0.02 0.02) = 0.000% QE LYS+ 33 - HN ASP- 78 21.45 +/- 1.16 0.000% * 0.1152% (0.53 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASP- 78 19.66 +/- 0.87 0.000% * 0.0609% (0.28 0.02 0.02) = 0.000% HB2 ASN 69 - HN ASP- 78 27.65 +/- 0.47 0.000% * 0.1590% (0.73 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 821 (3.59, 8.52, 119.25 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 4.72, residual support = 29.0: O HA THR 77 - HN ASP- 78 3.52 +/- 0.04 99.887% * 99.6700% (0.92 4.72 28.97) = 100.000% kept HD2 PRO 93 - HN ASP- 78 11.95 +/- 0.45 0.067% * 0.1141% (0.25 0.02 0.02) = 0.000% HB2 TRP 27 - HN ASP- 78 12.87 +/- 0.35 0.042% * 0.1141% (0.25 0.02 0.02) = 0.000% HA LEU 31 - HN ASP- 78 19.37 +/- 0.49 0.004% * 0.1019% (0.22 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 822 (5.01, 8.52, 119.25 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 2.92, residual support = 4.46: HA ASP- 76 - HN ASP- 78 3.70 +/- 0.23 99.999% * 99.7030% (0.95 2.92 4.46) = 100.000% kept HA LEU 67 - HN ASP- 78 24.76 +/- 0.62 0.001% * 0.2970% (0.41 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 823 (3.58, 9.27, 119.07 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 4.02, residual support = 37.7: O HA THR 77 - HN THR 77 2.76 +/- 0.03 99.937% * 99.4290% (0.98 4.02 37.70) = 100.000% kept HD2 PRO 93 - HN THR 77 9.89 +/- 0.34 0.049% * 0.2855% (0.57 0.02 0.02) = 0.000% HB2 TRP 27 - HN THR 77 12.16 +/- 0.42 0.014% * 0.2855% (0.57 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 824 (2.90, 9.27, 119.07 ppm): 6 chemical-shift based assignments, quality = 0.947, support = 3.98, residual support = 15.2: HB2 ASP- 76 - HN THR 77 4.28 +/- 0.34 67.046% * 63.6989% (1.00 4.22 11.43) = 78.359% kept HB2 ASP- 78 - HN THR 77 4.95 +/- 0.52 32.926% * 35.8211% (0.76 3.10 28.97) = 21.641% kept HB2 ASN 28 - HN THR 77 17.09 +/- 0.40 0.017% * 0.0529% (0.18 0.02 0.02) = 0.000% QE LYS+ 33 - HN THR 77 20.56 +/- 1.10 0.006% * 0.0754% (0.25 0.02 0.02) = 0.000% HB2 ASN 69 - HN THR 77 25.81 +/- 0.42 0.001% * 0.2918% (0.97 0.02 0.02) = 0.000% QE LYS+ 66 - HN THR 77 21.62 +/- 0.81 0.004% * 0.0598% (0.20 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 825 (2.24, 9.27, 119.07 ppm): 11 chemical-shift based assignments, quality = 0.566, support = 3.64, residual support = 11.4: HB3 ASP- 76 - HN THR 77 4.20 +/- 0.31 94.720% * 95.2549% (0.57 3.64 11.43) = 99.977% kept QG GLN 90 - HN THR 77 7.45 +/- 0.67 3.363% * 0.3155% (0.34 0.02 0.02) = 0.012% HG3 MET 92 - HN THR 77 9.79 +/- 0.99 0.810% * 0.9250% (1.00 0.02 0.02) = 0.008% HB2 ASP- 44 - HN THR 77 9.22 +/- 0.48 0.986% * 0.1831% (0.20 0.02 0.02) = 0.002% HB3 PHE 72 - HN THR 77 14.42 +/- 0.75 0.065% * 0.2572% (0.28 0.02 0.02) = 0.000% HB2 GLU- 29 - HN THR 77 17.94 +/- 0.45 0.017% * 0.9067% (0.98 0.02 0.02) = 0.000% HB2 ASP- 105 - HN THR 77 19.21 +/- 0.21 0.011% * 0.7407% (0.80 0.02 0.02) = 0.000% HG12 ILE 119 - HN THR 77 18.99 +/- 0.67 0.012% * 0.6354% (0.69 0.02 0.02) = 0.000% QG GLU- 14 - HN THR 77 21.61 +/- 1.64 0.006% * 0.2059% (0.22 0.02 0.02) = 0.000% QG GLU- 15 - HN THR 77 20.65 +/- 1.15 0.007% * 0.1252% (0.14 0.02 0.02) = 0.000% HG2 GLU- 100 - HN THR 77 26.50 +/- 0.70 0.002% * 0.4503% (0.49 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.05 A, kept. Peak 826 (1.32, 9.27, 119.07 ppm): 9 chemical-shift based assignments, quality = 0.607, support = 4.02, residual support = 37.7: QG2 THR 77 - HN THR 77 2.01 +/- 0.15 99.933% * 96.0911% (0.61 4.02 37.70) = 100.000% kept HB3 LEU 80 - HN THR 77 7.59 +/- 1.13 0.045% * 0.3238% (0.41 0.02 0.02) = 0.000% QB ALA 88 - HN THR 77 10.02 +/- 0.23 0.007% * 0.7450% (0.95 0.02 0.02) = 0.000% HB3 ASP- 44 - HN THR 77 9.17 +/- 0.40 0.013% * 0.1753% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN THR 77 17.72 +/- 0.44 0.000% * 0.5095% (0.65 0.02 0.02) = 0.000% HB2 LEU 63 - HN THR 77 15.80 +/- 0.39 0.000% * 0.2431% (0.31 0.02 0.02) = 0.000% HB2 LEU 31 - HN THR 77 17.83 +/- 0.40 0.000% * 0.4459% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN THR 77 24.94 +/- 0.41 0.000% * 0.7063% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN THR 77 26.46 +/- 1.43 0.000% * 0.7600% (0.97 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 827 (0.38, 9.27, 119.07 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 1.22, residual support = 2.45: QB ALA 47 - HN THR 77 4.21 +/- 0.32 99.646% * 97.1243% (0.90 1.22 2.45) = 99.996% kept QG1 VAL 42 - HN THR 77 11.82 +/- 0.46 0.233% * 1.4176% (0.80 0.02 0.02) = 0.003% QB ALA 64 - HN THR 77 13.61 +/- 0.33 0.100% * 0.6644% (0.38 0.02 0.02) = 0.001% HG2 LYS+ 112 - HN THR 77 17.61 +/- 0.50 0.021% * 0.7937% (0.45 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 1 structures by 0.15 A, kept. Peak 828 (3.72, 8.53, 128.95 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.14, residual support = 83.3: O HA VAL 75 - HN VAL 75 2.93 +/- 0.00 99.945% * 99.3915% (0.97 5.14 83.34) = 100.000% kept HD3 PRO 58 - HN VAL 75 12.71 +/- 0.51 0.016% * 0.3926% (0.98 0.02 0.02) = 0.000% HA ALA 61 - HN VAL 75 10.99 +/- 0.50 0.038% * 0.1366% (0.34 0.02 0.02) = 0.000% HD2 PRO 68 - HN VAL 75 18.31 +/- 0.75 0.002% * 0.0793% (0.20 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 829 (2.28, 8.53, 128.95 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 0.75, residual support = 0.749: HB2 ASP- 44 - HN VAL 75 4.33 +/- 0.33 97.116% * 87.0932% (0.87 0.75 0.75) = 99.934% kept HB3 PHE 72 - HN VAL 75 8.43 +/- 0.79 2.376% * 2.0462% (0.76 0.02 0.02) = 0.057% QG GLN 90 - HN VAL 75 12.63 +/- 0.68 0.176% * 1.8392% (0.69 0.02 0.02) = 0.004% QG GLU- 15 - HN VAL 75 15.45 +/- 1.23 0.058% * 2.5328% (0.95 0.02 0.02) = 0.002% HG2 MET 92 - HN VAL 75 12.78 +/- 0.95 0.182% * 0.4689% (0.18 0.02 0.02) = 0.001% QG GLU- 14 - HN VAL 75 17.13 +/- 1.52 0.032% * 2.2364% (0.84 0.02 0.02) = 0.001% HG12 ILE 119 - HN VAL 75 15.49 +/- 0.88 0.050% * 0.9133% (0.34 0.02 0.02) = 0.001% QB MET 11 - HN VAL 75 24.21 +/- 1.89 0.004% * 2.4012% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HN VAL 75 21.65 +/- 0.63 0.007% * 0.4689% (0.18 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 1 structures by 0.10 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 830 (1.43, 8.53, 128.95 ppm): 14 chemical-shift based assignments, quality = 0.217, support = 4.32, residual support = 26.9: HB3 LYS+ 74 - HN VAL 75 4.16 +/- 0.09 92.492% * 43.5647% (0.20 4.43 27.84) = 96.620% kept HG LEU 73 - HN VAL 75 7.58 +/- 0.46 2.812% * 49.1473% (0.76 1.29 0.48) = 3.314% kept HG LEU 80 - HN VAL 75 9.18 +/- 1.09 1.142% * 0.8622% (0.87 0.02 0.54) = 0.024% HB2 LEU 80 - HN VAL 75 7.86 +/- 0.60 2.277% * 0.3390% (0.34 0.02 0.54) = 0.019% QB ALA 61 - HN VAL 75 10.16 +/- 0.54 0.452% * 0.9742% (0.98 0.02 0.02) = 0.011% QB ALA 110 - HN VAL 75 11.16 +/- 0.62 0.279% * 0.8302% (0.84 0.02 0.02) = 0.006% HG12 ILE 19 - HN VAL 75 10.95 +/- 0.18 0.280% * 0.7596% (0.76 0.02 0.02) = 0.005% HB3 LEU 67 - HN VAL 75 14.96 +/- 0.76 0.045% * 0.9917% (1.00 0.02 0.02) = 0.001% QG LYS+ 66 - HN VAL 75 15.64 +/- 0.64 0.034% * 0.9175% (0.92 0.02 0.02) = 0.001% HB3 LEU 115 - HN VAL 75 13.55 +/- 0.55 0.080% * 0.2763% (0.28 0.02 0.02) = 0.001% HG LEU 40 - HN VAL 75 14.47 +/- 1.12 0.059% * 0.2763% (0.28 0.02 0.02) = 0.000% HG LEU 67 - HN VAL 75 16.09 +/- 0.88 0.030% * 0.1967% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN VAL 75 20.82 +/- 0.94 0.006% * 0.6430% (0.65 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN VAL 75 19.48 +/- 1.63 0.011% * 0.2213% (0.22 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 831 (1.26, 8.53, 128.95 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 5.7, residual support = 27.8: HG2 LYS+ 74 - HN VAL 75 2.95 +/- 0.50 99.277% * 95.2368% (0.45 5.70 27.84) = 99.996% kept QG2 ILE 56 - HN VAL 75 7.78 +/- 0.45 0.434% * 0.6465% (0.87 0.02 0.02) = 0.003% QB ALA 91 - HN VAL 75 10.27 +/- 0.36 0.076% * 0.7193% (0.97 0.02 0.02) = 0.001% HG13 ILE 19 - HN VAL 75 10.94 +/- 0.17 0.058% * 0.5120% (0.69 0.02 0.02) = 0.000% QB ALA 34 - HN VAL 75 11.59 +/- 0.40 0.041% * 0.5120% (0.69 0.02 0.02) = 0.000% QG2 THR 23 - HN VAL 75 10.34 +/- 0.40 0.079% * 0.2542% (0.34 0.02 0.02) = 0.000% QG2 THR 39 - HN VAL 75 14.50 +/- 1.11 0.012% * 0.7193% (0.97 0.02 0.02) = 0.000% HG LEU 71 - HN VAL 75 13.44 +/- 1.25 0.019% * 0.3064% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN VAL 75 20.51 +/- 2.47 0.002% * 0.7306% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN VAL 75 18.47 +/- 0.81 0.003% * 0.3628% (0.49 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 832 (1.00, 8.53, 128.95 ppm): 6 chemical-shift based assignments, quality = 0.936, support = 4.42, residual support = 82.1: O HB VAL 75 - HN VAL 75 2.42 +/- 0.12 97.040% * 57.3737% (0.95 4.38 83.34) = 97.834% kept HG3 LYS+ 74 - HN VAL 75 4.51 +/- 0.40 2.937% * 41.9767% (0.49 6.23 27.84) = 2.166% kept QD2 LEU 40 - HN VAL 75 11.93 +/- 0.65 0.007% * 0.2116% (0.76 0.02 0.02) = 0.000% QD1 LEU 67 - HN VAL 75 12.07 +/- 0.87 0.007% * 0.2011% (0.73 0.02 0.02) = 0.000% QG2 ILE 103 - HN VAL 75 13.40 +/- 0.36 0.003% * 0.1679% (0.61 0.02 0.02) = 0.000% QD1 ILE 119 - HN VAL 75 12.54 +/- 0.44 0.005% * 0.0690% (0.25 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 833 (0.76, 8.53, 128.95 ppm): 9 chemical-shift based assignments, quality = 0.612, support = 0.758, residual support = 1.23: QG2 THR 46 - HN VAL 75 4.10 +/- 0.53 70.163% * 18.8750% (0.69 0.34 1.87) = 57.103% kept QD2 LEU 73 - HN VAL 75 5.96 +/- 1.15 15.181% * 53.0347% (0.41 1.58 0.48) = 34.716% kept QG1 VAL 43 - HN VAL 75 6.18 +/- 0.65 8.607% * 18.6790% (0.97 0.24 0.02) = 6.932% kept QG2 VAL 18 - HN VAL 75 6.55 +/- 0.45 5.018% * 5.6146% (0.80 0.09 0.02) = 1.215% kept QG1 VAL 41 - HN VAL 75 11.07 +/- 0.44 0.197% * 1.6289% (1.00 0.02 0.02) = 0.014% QD1 ILE 19 - HN VAL 75 9.80 +/- 0.33 0.391% * 0.5569% (0.34 0.02 0.02) = 0.009% HG LEU 31 - HN VAL 75 11.12 +/- 0.40 0.194% * 0.9243% (0.57 0.02 0.02) = 0.008% QD1 ILE 56 - HN VAL 75 10.90 +/- 0.49 0.224% * 0.3231% (0.20 0.02 0.02) = 0.003% QD2 LEU 104 - HN VAL 75 15.76 +/- 0.62 0.025% * 0.3635% (0.22 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.02 A, kept. Peak 834 (0.45, 8.53, 128.95 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 5.14, residual support = 83.3: QG1 VAL 75 - HN VAL 75 3.64 +/- 0.14 99.931% * 99.6791% (0.92 5.14 83.34) = 100.000% kept QD1 LEU 115 - HN VAL 75 12.29 +/- 0.47 0.069% * 0.3209% (0.76 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 835 (0.11, 8.53, 128.95 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 4.98, residual support = 83.3: QG2 VAL 75 - HN VAL 75 2.98 +/- 0.29 99.369% * 99.5150% (0.49 4.98 83.34) = 99.998% kept QG2 VAL 42 - HN VAL 75 8.45 +/- 1.18 0.380% * 0.2802% (0.34 0.02 0.02) = 0.001% QD1 ILE 89 - HN VAL 75 8.50 +/- 0.57 0.251% * 0.2048% (0.25 0.02 0.02) = 0.001% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 836 (1.41, 8.48, 121.30 ppm): 14 chemical-shift based assignments, quality = 0.652, support = 4.33, residual support = 165.3: O HB3 LYS+ 74 - HN LYS+ 74 2.82 +/- 0.21 65.926% * 81.4547% (0.71 4.22 177.84) = 90.859% kept HB3 LEU 73 - HN LYS+ 74 3.18 +/- 0.23 33.455% * 16.1444% (0.11 5.41 41.13) = 9.139% kept HG12 ILE 19 - HN LYS+ 74 6.72 +/- 0.18 0.373% * 0.2345% (0.43 0.02 8.34) = 0.001% HB2 LEU 80 - HN LYS+ 74 9.73 +/- 0.65 0.042% * 0.3731% (0.68 0.02 0.02) = 0.000% HG LEU 80 - HN LYS+ 74 10.03 +/- 1.12 0.043% * 0.1882% (0.34 0.02 0.02) = 0.000% HB VAL 42 - HN LYS+ 74 8.78 +/- 0.63 0.083% * 0.0765% (0.14 0.02 0.02) = 0.000% QB ALA 61 - HN LYS+ 74 9.91 +/- 0.71 0.042% * 0.1193% (0.22 0.02 0.02) = 0.000% QB LEU 98 - HN LYS+ 74 12.89 +/- 0.43 0.008% * 0.3354% (0.61 0.02 0.02) = 0.000% QB ALA 110 - HN LYS+ 74 14.09 +/- 0.62 0.004% * 0.2034% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 74 12.74 +/- 0.81 0.009% * 0.0964% (0.18 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 74 16.24 +/- 2.11 0.003% * 0.2345% (0.43 0.02 0.02) = 0.000% HB3 LEU 67 - HN LYS+ 74 13.10 +/- 0.93 0.007% * 0.0765% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 74 13.44 +/- 1.02 0.006% * 0.0765% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LYS+ 74 20.54 +/- 1.92 0.001% * 0.3866% (0.71 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 837 (0.80, 8.48, 121.30 ppm): 5 chemical-shift based assignments, quality = 0.197, support = 5.78, residual support = 41.1: QD2 LEU 73 - HN LYS+ 74 3.74 +/- 0.30 99.523% * 97.2671% (0.20 5.78 41.13) = 99.999% kept HG LEU 31 - HN LYS+ 74 9.58 +/- 0.34 0.398% * 0.2119% (0.12 0.02 0.02) = 0.001% QD1 ILE 56 - HN LYS+ 74 13.03 +/- 0.52 0.062% * 0.6366% (0.37 0.02 0.02) = 0.000% QD2 LEU 123 - HN LYS+ 74 17.23 +/- 0.78 0.012% * 0.6851% (0.40 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LYS+ 74 20.19 +/- 0.68 0.004% * 1.1993% (0.70 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.13 A, kept. Peak 838 (1.70, 8.48, 121.30 ppm): 10 chemical-shift based assignments, quality = 0.636, support = 5.61, residual support = 41.1: HB2 LEU 73 - HN LYS+ 74 3.41 +/- 0.65 99.831% * 97.9271% (0.64 5.61 41.13) = 100.000% kept QG1 ILE 56 - HN LYS+ 74 12.23 +/- 0.58 0.079% * 0.2202% (0.40 0.02 0.02) = 0.000% QD LYS+ 106 - HN LYS+ 74 15.06 +/- 1.24 0.022% * 0.3856% (0.70 0.02 0.02) = 0.000% HB3 MET 92 - HN LYS+ 74 15.92 +/- 0.46 0.014% * 0.2973% (0.54 0.02 0.02) = 0.000% QD LYS+ 99 - HN LYS+ 74 16.93 +/- 0.47 0.011% * 0.3881% (0.71 0.02 0.02) = 0.000% HG3 PRO 93 - HN LYS+ 74 15.24 +/- 1.23 0.023% * 0.1327% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN LYS+ 74 17.38 +/- 0.90 0.010% * 0.1744% (0.32 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LYS+ 74 22.34 +/- 1.06 0.002% * 0.2516% (0.46 0.02 0.02) = 0.000% QD LYS+ 102 - HN LYS+ 74 19.31 +/- 0.87 0.005% * 0.0770% (0.14 0.02 0.02) = 0.000% HB2 LEU 123 - HN LYS+ 74 21.47 +/- 0.56 0.002% * 0.1460% (0.27 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 839 (1.82, 8.48, 121.30 ppm): 9 chemical-shift based assignments, quality = 0.548, support = 0.0197, residual support = 0.0197: HB VAL 41 - HN LYS+ 74 10.09 +/- 0.33 33.887% * 15.4986% (0.71 0.02 0.02) = 52.115% kept HB2 LEU 71 - HN LYS+ 74 9.60 +/- 0.37 45.519% * 5.8297% (0.27 0.02 0.02) = 26.332% kept QB LYS+ 66 - HN LYS+ 74 14.21 +/- 0.44 4.370% * 14.9905% (0.68 0.02 0.02) = 6.500% kept QB LYS+ 65 - HN LYS+ 74 12.88 +/- 0.41 7.872% * 6.3858% (0.29 0.02 0.02) = 4.988% kept HG12 ILE 103 - HN LYS+ 74 15.52 +/- 0.66 2.591% * 14.6936% (0.67 0.02 0.02) = 3.778% kept HG2 PRO 93 - HN LYS+ 74 15.58 +/- 1.17 2.775% * 11.8708% (0.54 0.02 0.02) = 3.269% kept HB3 PRO 52 - HN LYS+ 74 17.33 +/- 0.82 1.363% * 11.2793% (0.51 0.02 0.02) = 1.526% kept QB LYS+ 102 - HN LYS+ 74 17.99 +/- 0.47 1.050% * 8.1723% (0.37 0.02 0.02) = 0.852% HG LEU 123 - HN LYS+ 74 19.93 +/- 0.66 0.572% * 11.2793% (0.51 0.02 0.02) = 0.641% Distance limit 4.42 A violated in 20 structures by 4.00 A, eliminated. Peak unassigned. Peak 840 (2.28, 8.95, 120.59 ppm): 9 chemical-shift based assignments, quality = 0.77, support = 4.93, residual support = 30.0: HB3 PHE 72 - HN LEU 73 3.51 +/- 0.47 87.892% * 68.8916% (0.76 5.10 31.39) = 94.524% kept HB2 ASP- 44 - HN LEU 73 5.30 +/- 0.55 11.819% * 29.6756% (0.87 1.94 6.64) = 5.475% kept QG GLU- 15 - HN LEU 73 10.82 +/- 1.37 0.186% * 0.3341% (0.95 0.02 0.02) = 0.001% QG GLU- 14 - HN LEU 73 13.82 +/- 1.54 0.042% * 0.2950% (0.84 0.02 0.02) = 0.000% HG12 ILE 119 - HN LEU 73 13.79 +/- 0.98 0.036% * 0.1205% (0.34 0.02 0.02) = 0.000% QG GLN 90 - HN LEU 73 17.95 +/- 0.77 0.006% * 0.2426% (0.69 0.02 0.02) = 0.000% QB MET 11 - HN LEU 73 20.13 +/- 1.86 0.004% * 0.3168% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 73 16.71 +/- 0.72 0.009% * 0.0619% (0.18 0.02 0.02) = 0.000% HG2 MET 92 - HN LEU 73 17.81 +/- 0.68 0.006% * 0.0619% (0.18 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 841 (1.69, 8.95, 120.59 ppm): 11 chemical-shift based assignments, quality = 0.991, support = 6.16, residual support = 162.0: O HB2 LEU 73 - HN LEU 73 3.09 +/- 0.43 99.779% * 98.0085% (0.99 6.16 162.03) = 100.000% kept QD LYS+ 106 - HN LEU 73 12.47 +/- 1.13 0.037% * 0.2880% (0.90 0.02 0.02) = 0.000% QD LYS+ 99 - HN LEU 73 13.02 +/- 0.47 0.023% * 0.2786% (0.87 0.02 0.02) = 0.000% QG1 ILE 56 - HN LEU 73 11.24 +/- 0.42 0.056% * 0.0801% (0.25 0.02 0.02) = 0.000% QD LYS+ 38 - HN LEU 73 14.02 +/- 2.75 0.056% * 0.0562% (0.18 0.02 0.02) = 0.000% HB3 MET 92 - HN LEU 73 16.05 +/- 0.36 0.007% * 0.3183% (0.99 0.02 0.02) = 0.000% HG3 PRO 93 - HN LEU 73 15.52 +/- 0.89 0.008% * 0.2206% (0.69 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN LEU 73 13.03 +/- 0.93 0.022% * 0.0562% (0.18 0.02 0.02) = 0.000% QD LYS+ 102 - HN LEU 73 15.92 +/- 0.82 0.007% * 0.1563% (0.49 0.02 0.02) = 0.000% HB2 LEU 123 - HN LEU 73 17.87 +/- 0.56 0.004% * 0.2332% (0.73 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LEU 73 20.53 +/- 0.99 0.002% * 0.3038% (0.95 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 842 (1.40, 8.95, 120.59 ppm): 15 chemical-shift based assignments, quality = 0.44, support = 5.58, residual support = 127.0: O HB3 LEU 73 - HN LEU 73 3.71 +/- 0.17 69.804% * 34.7395% (0.41 6.18 162.03) = 77.279% kept HB VAL 42 - HN LEU 73 4.52 +/- 0.57 25.855% * 23.8747% (0.49 3.59 2.71) = 19.671% kept HB3 LYS+ 74 - HN LEU 73 6.57 +/- 0.22 2.404% * 39.7174% (0.87 3.35 41.13) = 3.043% kept HG12 ILE 19 - HN LEU 73 7.31 +/- 0.43 1.338% * 0.0760% (0.28 0.02 4.23) = 0.003% QB LEU 98 - HN LEU 73 9.49 +/- 0.42 0.265% * 0.2729% (1.00 0.02 0.02) = 0.002% HG3 LYS+ 33 - HN LEU 73 11.46 +/- 0.77 0.090% * 0.1548% (0.57 0.02 0.02) = 0.000% HB2 LEU 80 - HN LEU 73 12.76 +/- 0.48 0.044% * 0.1878% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LEU 73 12.31 +/- 0.95 0.058% * 0.1331% (0.49 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 73 16.28 +/- 1.79 0.015% * 0.2524% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LEU 73 16.75 +/- 2.03 0.014% * 0.2284% (0.84 0.02 0.02) = 0.000% HG LEU 80 - HN LEU 73 13.19 +/- 0.94 0.040% * 0.0541% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 73 13.29 +/- 0.58 0.034% * 0.0609% (0.22 0.02 0.02) = 0.000% QB ALA 110 - HN LEU 73 13.75 +/- 0.51 0.029% * 0.0609% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 73 17.25 +/- 0.92 0.007% * 0.1026% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 73 20.18 +/- 0.38 0.003% * 0.0844% (0.31 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.03 A, kept. Peak 843 (0.78, 8.95, 120.59 ppm): 7 chemical-shift based assignments, quality = 0.953, support = 7.4, residual support = 155.0: QD2 LEU 73 - HN LEU 73 2.54 +/- 0.69 75.370% * 85.3812% (0.98 7.60 162.03) = 95.455% kept QG1 VAL 43 - HN LEU 73 3.88 +/- 0.69 21.913% * 13.9741% (0.38 3.25 8.37) = 4.542% kept QG2 VAL 18 - HN LEU 73 5.12 +/- 0.52 2.274% * 0.0454% (0.20 0.02 0.02) = 0.002% QG1 VAL 41 - HN LEU 73 6.93 +/- 0.35 0.323% * 0.1298% (0.57 0.02 0.58) = 0.001% HG LEU 31 - HN LEU 73 8.48 +/- 0.46 0.106% * 0.2287% (1.00 0.02 3.18) = 0.000% QD1 ILE 56 - HN LEU 73 11.98 +/- 0.41 0.012% * 0.1836% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LEU 73 16.21 +/- 0.71 0.002% * 0.0572% (0.25 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 844 (0.57, 8.95, 120.59 ppm): 8 chemical-shift based assignments, quality = 0.572, support = 5.5, residual support = 139.6: QD1 LEU 73 - HN LEU 73 4.18 +/- 0.18 56.486% * 78.7797% (0.57 6.16 162.03) = 86.130% kept QG2 VAL 41 - HN LEU 73 4.57 +/- 0.45 35.864% * 19.9276% (0.61 1.45 0.58) = 13.833% kept QD1 LEU 63 - HN LEU 73 6.80 +/- 0.34 3.154% * 0.2559% (0.57 0.02 0.02) = 0.016% QD2 LEU 98 - HN LEU 73 7.08 +/- 0.71 2.818% * 0.1858% (0.41 0.02 0.02) = 0.010% QD2 LEU 63 - HN LEU 73 8.20 +/- 0.64 1.071% * 0.4520% (1.00 0.02 0.02) = 0.009% QD2 LEU 80 - HN LEU 73 9.77 +/- 0.58 0.363% * 0.1006% (0.22 0.02 0.02) = 0.001% QD1 LEU 80 - HN LEU 73 11.40 +/- 1.03 0.171% * 0.1858% (0.41 0.02 0.02) = 0.001% QD2 LEU 115 - HN LEU 73 12.72 +/- 0.70 0.074% * 0.1127% (0.25 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 845 (0.39, 8.95, 120.59 ppm): 4 chemical-shift based assignments, quality = 0.531, support = 1.67, residual support = 2.01: QG1 VAL 42 - HN LEU 73 4.41 +/- 0.53 81.368% * 34.8252% (0.45 1.60 2.71) = 70.381% kept QB ALA 64 - HN LEU 73 5.79 +/- 0.41 18.500% * 64.4547% (0.73 1.83 0.34) = 29.617% kept QB ALA 47 - HN LEU 73 13.29 +/- 0.18 0.116% * 0.5500% (0.57 0.02 0.02) = 0.002% HG2 LYS+ 112 - HN LEU 73 18.64 +/- 0.69 0.016% * 0.1701% (0.18 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.05 A, kept. Peak 846 (0.07, 8.95, 120.59 ppm): 4 chemical-shift based assignments, quality = 0.247, support = 1.95, residual support = 8.3: QG2 VAL 43 - HN LEU 73 4.33 +/- 0.26 83.021% * 91.8333% (0.25 1.96 8.37) = 99.179% kept QD2 LEU 31 - HN LEU 73 5.74 +/- 0.40 16.503% * 3.7557% (1.00 0.02 3.18) = 0.806% QG2 VAL 83 - HN LEU 73 11.14 +/- 0.32 0.308% * 2.7272% (0.73 0.02 0.02) = 0.011% QD1 ILE 89 - HN LEU 73 12.44 +/- 0.67 0.168% * 1.6838% (0.45 0.02 0.02) = 0.004% Distance limit 4.42 A violated in 0 structures by 0.06 A, kept. Peak 847 (2.84, 9.36, 127.59 ppm): 4 chemical-shift based assignments, quality = 0.551, support = 4.24, residual support = 80.4: O HB2 PHE 72 - HN PHE 72 2.91 +/- 0.61 95.136% * 45.7302% (0.53 4.32 82.75) = 94.418% kept HA ALA 64 - HN PHE 72 5.49 +/- 0.39 4.752% * 54.1281% (0.97 2.79 41.18) = 5.582% kept HB3 ASN 69 - HN PHE 72 10.04 +/- 0.36 0.097% * 0.0621% (0.15 0.02 0.02) = 0.000% HB3 ASN 35 - HN PHE 72 13.41 +/- 0.66 0.016% * 0.0796% (0.20 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 848 (2.28, 9.36, 127.59 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 5.24, residual support = 82.7: O HB3 PHE 72 - HN PHE 72 3.03 +/- 0.62 97.986% * 97.5999% (0.76 5.24 82.75) = 99.991% kept QG GLU- 15 - HN PHE 72 6.95 +/- 1.36 1.633% * 0.4611% (0.95 0.02 0.02) = 0.008% HB2 ASP- 44 - HN PHE 72 8.94 +/- 0.60 0.231% * 0.4228% (0.87 0.02 0.02) = 0.001% QG GLU- 14 - HN PHE 72 10.58 +/- 1.44 0.116% * 0.4071% (0.84 0.02 0.02) = 0.000% QB MET 11 - HN PHE 72 16.67 +/- 1.71 0.006% * 0.4372% (0.90 0.02 0.02) = 0.000% HG12 ILE 119 - HN PHE 72 14.67 +/- 0.95 0.011% * 0.1663% (0.34 0.02 0.02) = 0.000% HG3 GLU- 36 - HN PHE 72 14.75 +/- 1.16 0.014% * 0.0854% (0.18 0.02 0.02) = 0.000% QG GLN 90 - HN PHE 72 21.71 +/- 0.73 0.001% * 0.3348% (0.69 0.02 0.02) = 0.000% HG2 MET 92 - HN PHE 72 22.00 +/- 0.60 0.001% * 0.0854% (0.18 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 849 (1.24, 9.36, 127.59 ppm): 10 chemical-shift based assignments, quality = 0.988, support = 3.29, residual support = 17.7: HG LEU 71 - HN PHE 72 4.71 +/- 0.74 42.550% * 91.8815% (0.99 3.51 18.98) = 93.062% kept HG13 ILE 19 - HN PHE 72 4.64 +/- 0.57 51.039% * 5.6693% (0.95 0.23 0.02) = 6.888% kept QG2 THR 39 - HN PHE 72 7.34 +/- 1.69 4.832% * 0.3413% (0.65 0.02 0.02) = 0.039% HG3 LYS+ 38 - HN PHE 72 13.12 +/- 3.57 0.984% * 0.1980% (0.38 0.02 0.02) = 0.005% HG2 LYS+ 74 - HN PHE 72 10.34 +/- 0.43 0.329% * 0.5265% (1.00 0.02 0.02) = 0.004% HG3 LYS+ 99 - HN PHE 72 12.06 +/- 0.98 0.143% * 0.5277% (1.00 0.02 0.02) = 0.002% QG2 ILE 56 - HN PHE 72 12.61 +/- 0.50 0.103% * 0.1175% (0.22 0.02 0.02) = 0.000% QB ALA 91 - HN PHE 72 18.14 +/- 0.32 0.011% * 0.3413% (0.65 0.02 0.02) = 0.000% HG12 ILE 89 - HN PHE 72 21.31 +/- 0.77 0.004% * 0.2169% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN PHE 72 22.30 +/- 0.48 0.003% * 0.1800% (0.34 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.07 A, kept. Peak 850 (0.96, 9.36, 127.59 ppm): 7 chemical-shift based assignments, quality = 0.957, support = 5.21, residual support = 19.2: QD2 LEU 71 - HN PHE 72 3.17 +/- 0.12 86.529% * 91.0445% (0.97 5.26 18.98) = 98.744% kept QD1 LEU 67 - HN PHE 72 6.12 +/- 1.82 12.810% * 7.8144% (0.31 1.41 35.56) = 1.255% kept QD2 LEU 40 - HN PHE 72 7.82 +/- 0.68 0.517% * 0.0998% (0.28 0.02 0.02) = 0.001% HG3 LYS+ 74 - HN PHE 72 10.20 +/- 0.47 0.085% * 0.1889% (0.53 0.02 0.02) = 0.000% QG2 ILE 119 - HN PHE 72 12.13 +/- 0.52 0.028% * 0.3465% (0.97 0.02 0.02) = 0.000% QD1 ILE 103 - HN PHE 72 13.34 +/- 0.42 0.016% * 0.3583% (1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HN PHE 72 13.60 +/- 0.32 0.014% * 0.1476% (0.41 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 851 (4.02, 9.36, 127.59 ppm): 8 chemical-shift based assignments, quality = 0.363, support = 1.5, residual support = 10.2: HA VAL 18 - HN PHE 72 3.47 +/- 0.53 89.488% * 26.9828% (0.31 1.50 6.99) = 88.723% kept HA VAL 70 - HN PHE 72 5.93 +/- 0.20 4.380% * 69.2013% (0.80 1.48 35.53) = 11.137% kept HA1 GLY 16 - HN PHE 72 6.89 +/- 1.31 5.824% * 0.6137% (0.53 0.02 0.02) = 0.131% HB2 SER 37 - HN PHE 72 10.57 +/- 0.41 0.147% * 1.0118% (0.87 0.02 0.02) = 0.005% HA LYS+ 33 - HN PHE 72 11.02 +/- 0.56 0.113% * 0.5678% (0.49 0.02 0.02) = 0.002% HA GLU- 29 - HN PHE 72 13.15 +/- 0.43 0.039% * 0.3979% (0.34 0.02 0.02) = 0.001% HA GLN 116 - HN PHE 72 17.37 +/- 0.40 0.007% * 0.9340% (0.80 0.02 0.02) = 0.000% HB2 SER 82 - HN PHE 72 21.59 +/- 0.56 0.002% * 0.2908% (0.25 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 852 (2.20, 8.15, 128.27 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 5.95, residual support = 30.6: HB VAL 70 - HN LEU 71 4.06 +/- 0.08 83.033% * 98.8780% (0.98 5.96 30.65) = 99.979% kept HB2 LYS+ 38 - HN LEU 71 8.45 +/- 2.74 15.593% * 0.0942% (0.28 0.02 0.02) = 0.018% QG GLN 17 - HN LEU 71 9.63 +/- 1.25 0.569% * 0.3380% (1.00 0.02 0.02) = 0.002% HB2 MET 96 - HN LEU 71 10.94 +/- 0.47 0.232% * 0.2192% (0.65 0.02 0.02) = 0.001% HG2 GLU- 100 - HN LEU 71 9.78 +/- 0.89 0.554% * 0.0754% (0.22 0.02 0.02) = 0.001% HB2 GLU- 25 - HN LEU 71 18.52 +/- 0.45 0.009% * 0.3358% (0.99 0.02 0.02) = 0.000% HB3 ASP- 76 - HN LEU 71 18.72 +/- 0.71 0.009% * 0.0593% (0.18 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 853 (1.81, 8.15, 128.27 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 5.72, residual support = 127.7: O HB2 LEU 71 - HN LEU 71 2.52 +/- 0.27 97.767% * 98.3105% (0.98 5.72 127.67) = 99.996% kept HB VAL 41 - HN LEU 71 5.41 +/- 0.97 2.155% * 0.1573% (0.45 0.02 2.75) = 0.004% QB LYS+ 66 - HN LEU 71 10.17 +/- 0.36 0.028% * 0.2270% (0.65 0.02 0.02) = 0.000% QB LYS+ 65 - HN LEU 71 11.55 +/- 0.33 0.012% * 0.3477% (0.99 0.02 0.02) = 0.000% QB LYS+ 102 - HN LEU 71 12.08 +/- 0.67 0.010% * 0.3500% (1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HN LEU 71 11.02 +/- 0.94 0.019% * 0.1846% (0.53 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 71 12.54 +/- 0.50 0.008% * 0.1083% (0.31 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 71 21.22 +/- 0.75 0.000% * 0.3146% (0.90 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 855 (1.24, 8.15, 128.27 ppm): 10 chemical-shift based assignments, quality = 0.776, support = 0.0198, residual support = 52.0: QG2 THR 39 - HN LEU 71 3.71 +/- 1.68 64.643% * 9.8331% (0.65 0.02 0.02) = 56.345% kept HG LEU 71 - HN LEU 71 3.94 +/- 0.72 30.477% * 15.0657% (0.99 0.02 127.67) = 40.701% kept HG3 LYS+ 38 - HN LEU 71 9.36 +/- 3.08 4.264% * 5.7048% (0.38 0.02 0.02) = 2.157% kept HG13 ILE 19 - HN LEU 71 7.98 +/- 0.83 0.329% * 14.3788% (0.95 0.02 0.02) = 0.419% HG3 LYS+ 99 - HN LEU 71 8.09 +/- 1.03 0.270% * 15.2002% (1.00 0.02 0.02) = 0.364% HG2 LYS+ 74 - HN LEU 71 14.05 +/- 0.42 0.008% * 15.1664% (1.00 0.02 0.02) = 0.011% QG2 ILE 56 - HN LEU 71 14.78 +/- 0.49 0.006% * 3.3841% (0.22 0.02 0.02) = 0.002% QB ALA 91 - HN LEU 71 20.20 +/- 0.75 0.001% * 9.8331% (0.65 0.02 0.02) = 0.001% HG12 ILE 89 - HN LEU 71 23.29 +/- 0.82 0.000% * 6.2490% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN LEU 71 23.38 +/- 0.42 0.000% * 5.1849% (0.34 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.02 A, kept. Peak 856 (0.86, 8.15, 128.27 ppm): 7 chemical-shift based assignments, quality = 0.911, support = 5.27, residual support = 77.0: QG1 VAL 70 - HN LEU 71 3.88 +/- 0.34 48.595% * 52.6210% (0.98 5.17 30.65) = 52.182% kept QD1 LEU 71 - HN LEU 71 3.82 +/- 0.72 50.158% * 46.7131% (0.84 5.39 127.67) = 47.813% kept QG1 VAL 18 - HN LEU 71 8.17 +/- 1.04 0.727% * 0.2076% (1.00 0.02 0.02) = 0.003% HB3 LEU 63 - HN LEU 71 8.98 +/- 0.91 0.359% * 0.1426% (0.69 0.02 0.02) = 0.001% QD1 LEU 123 - HN LEU 71 10.92 +/- 0.74 0.103% * 0.1734% (0.84 0.02 0.02) = 0.000% HB3 LEU 104 - HN LEU 71 12.27 +/- 0.41 0.051% * 0.1011% (0.49 0.02 0.02) = 0.000% QG1 VAL 108 - HN LEU 71 17.27 +/- 0.33 0.006% * 0.0411% (0.20 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 857 (0.19, 8.15, 128.27 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 6.16, residual support = 30.6: QG2 VAL 70 - HN LEU 71 2.18 +/- 0.30 100.000% *100.0000% (0.73 6.16 30.65) = 100.000% kept Distance limit 3.12 A violated in 0 structures by 0.01 A, kept. Peak 858 (2.19, 7.98, 124.64 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 4.31, residual support = 81.5: O HB VAL 70 - HN VAL 70 2.52 +/- 0.19 99.766% * 98.3055% (0.76 4.31 81.55) = 99.999% kept QG GLN 17 - HN VAL 70 8.49 +/- 1.04 0.106% * 0.4982% (0.84 0.02 0.02) = 0.001% HB2 LYS+ 38 - HN VAL 70 10.73 +/- 2.46 0.123% * 0.3377% (0.57 0.02 0.02) = 0.000% HB2 MET 96 - HN VAL 70 14.04 +/- 0.50 0.004% * 0.2035% (0.34 0.02 0.02) = 0.000% HB2 GLU- 25 - HN VAL 70 22.21 +/- 0.69 0.000% * 0.5506% (0.92 0.02 0.02) = 0.000% HG3 GLU- 29 - HN VAL 70 19.15 +/- 0.77 0.001% * 0.1045% (0.18 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 859 (1.44, 7.98, 124.64 ppm): 11 chemical-shift based assignments, quality = 0.75, support = 0.426, residual support = 1.56: HB3 LEU 67 - HN VAL 70 3.62 +/- 0.82 80.214% * 17.3514% (0.87 0.24 0.41) = 68.275% kept HG LEU 67 - HN VAL 70 5.06 +/- 0.90 16.504% * 34.7110% (0.49 0.85 0.41) = 28.101% kept HG LEU 40 - HN VAL 70 7.16 +/- 0.68 1.880% * 38.3666% (0.61 0.75 32.92) = 3.539% kept QG LYS+ 66 - HN VAL 70 9.17 +/- 0.33 0.440% * 1.6534% (0.98 0.02 0.02) = 0.036% HG LEU 73 - HN VAL 70 10.47 +/- 0.40 0.246% * 1.6719% (0.99 0.02 0.02) = 0.020% HG12 ILE 19 - HN VAL 70 10.01 +/- 0.89 0.520% * 0.6935% (0.41 0.02 0.02) = 0.018% QB ALA 61 - HN VAL 70 11.21 +/- 0.59 0.161% * 1.2249% (0.73 0.02 0.02) = 0.010% HG2 LYS+ 102 - HN VAL 70 16.82 +/- 1.24 0.012% * 1.5957% (0.95 0.02 0.02) = 0.001% HB3 LEU 115 - HN VAL 70 16.92 +/- 0.52 0.013% * 1.0231% (0.61 0.02 0.02) = 0.001% QB ALA 110 - HN VAL 70 18.84 +/- 0.50 0.007% * 0.8211% (0.49 0.02 0.02) = 0.000% HG LEU 80 - HN VAL 70 22.46 +/- 1.03 0.002% * 0.8875% (0.53 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 1 structures by 0.08 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 860 (0.86, 7.98, 124.64 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 4.84, residual support = 81.5: QG1 VAL 70 - HN VAL 70 2.64 +/- 0.41 98.744% * 98.2347% (0.92 4.84 81.55) = 99.995% kept QD1 LEU 71 - HN VAL 70 6.43 +/- 0.91 0.901% * 0.4401% (1.00 0.02 30.65) = 0.004% QD1 LEU 123 - HN VAL 70 8.77 +/- 0.86 0.104% * 0.4401% (1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HN VAL 70 9.16 +/- 0.92 0.097% * 0.3676% (0.84 0.02 0.02) = 0.000% HB3 LEU 63 - HN VAL 70 8.44 +/- 0.79 0.147% * 0.1501% (0.34 0.02 0.02) = 0.000% HB3 LEU 104 - HN VAL 70 13.23 +/- 0.48 0.008% * 0.3676% (0.84 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 861 (0.18, 7.98, 124.64 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.89, residual support = 81.5: QG2 VAL 70 - HN VAL 70 3.74 +/- 0.13 100.000% *100.0000% (0.98 3.89 81.55) = 100.000% kept Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 862 (2.90, 6.66, 113.30 ppm): 6 chemical-shift based assignments, quality = 0.55, support = 2.99, residual support = 59.8: O HB2 ASN 69 - HD22 ASN 69 3.70 +/- 0.22 99.550% * 98.4367% (0.55 2.99 59.85) = 99.999% kept QE LYS+ 33 - HD22 ASN 69 13.07 +/- 2.57 0.276% * 0.1497% (0.12 0.02 0.02) = 0.000% QE LYS+ 66 - HD22 ASN 69 11.49 +/- 1.88 0.170% * 0.1497% (0.12 0.02 0.02) = 0.000% HB2 ASP- 76 - HD22 ASN 69 24.72 +/- 1.17 0.001% * 0.6722% (0.56 0.02 0.02) = 0.000% HB2 ASN 28 - HD22 ASN 69 21.66 +/- 1.52 0.003% * 0.1037% (0.09 0.02 0.02) = 0.000% HB2 ASP- 78 - HD22 ASN 69 29.16 +/- 1.11 0.000% * 0.4881% (0.41 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.01 A, kept. Peak 863 (0.86, 6.66, 113.30 ppm): 6 chemical-shift based assignments, quality = 0.559, support = 3.29, residual support = 26.2: QG1 VAL 70 - HD22 ASN 69 3.49 +/- 1.29 88.707% * 97.6054% (0.56 3.29 26.23) = 99.927% kept QD1 LEU 71 - HD22 ASN 69 8.62 +/- 1.99 10.183% * 0.5621% (0.53 0.02 0.02) = 0.066% QD1 LEU 123 - HD22 ASN 69 8.55 +/- 2.09 0.828% * 0.5621% (0.53 0.02 0.02) = 0.005% HB3 LEU 63 - HD22 ASN 69 10.88 +/- 1.73 0.175% * 0.3126% (0.30 0.02 0.02) = 0.001% QG1 VAL 18 - HD22 ASN 69 12.52 +/- 1.05 0.048% * 0.5734% (0.54 0.02 0.02) = 0.000% HB3 LEU 104 - HD22 ASN 69 12.59 +/- 1.85 0.059% * 0.3844% (0.36 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 2 structures by 0.24 A, kept. Peak 864 (4.99, 8.82, 114.58 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 3.04, residual support = 3.04: HA LEU 67 - HN ASN 69 3.52 +/- 0.45 100.000% *100.0000% (0.92 3.04 3.04) = 100.000% kept Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 865 (3.74, 8.82, 114.58 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 6.06, residual support = 29.0: HD2 PRO 68 - HN ASN 69 2.55 +/- 0.48 99.971% * 99.1958% (0.80 6.06 28.99) = 100.000% kept HA ALA 61 - HN ASN 69 12.32 +/- 0.91 0.026% * 0.3865% (0.95 0.02 0.02) = 0.000% HD3 PRO 58 - HN ASN 69 18.91 +/- 0.60 0.001% * 0.2643% (0.65 0.02 0.02) = 0.000% HA VAL 75 - HN ASN 69 19.76 +/- 0.42 0.001% * 0.1534% (0.38 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 866 (3.33, 8.82, 114.58 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 6.06, residual support = 29.0: HD3 PRO 68 - HN ASN 69 3.65 +/- 0.27 99.981% * 98.4873% (0.99 6.06 28.99) = 100.000% kept HB2 PHE 59 - HN ASN 69 16.43 +/- 0.58 0.013% * 0.2505% (0.76 0.02 0.02) = 0.000% QB PHE 55 - HN ASN 69 21.35 +/- 0.55 0.003% * 0.3163% (0.97 0.02 0.02) = 0.000% HB3 CYS 53 - HN ASN 69 22.88 +/- 0.98 0.002% * 0.3163% (0.97 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN ASN 69 25.35 +/- 1.45 0.001% * 0.3026% (0.92 0.02 0.02) = 0.000% HD3 PRO 93 - HN ASN 69 25.53 +/- 0.40 0.001% * 0.3270% (1.00 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 867 (2.86, 8.82, 114.58 ppm): 3 chemical-shift based assignments, quality = 0.441, support = 0.02, residual support = 0.02: HA ALA 64 - HN ASN 69 6.80 +/- 0.73 90.330% * 14.1837% (0.31 0.02 0.02) = 76.689% kept QE LYS+ 66 - HN ASN 69 10.19 +/- 0.51 9.017% * 39.8620% (0.87 0.02 0.02) = 21.515% kept HB3 ASN 35 - HN ASN 69 16.07 +/- 1.00 0.653% * 45.9543% (1.00 0.02 0.02) = 1.796% kept Distance limit 3.79 A violated in 20 structures by 2.89 A, eliminated. Peak unassigned. Peak 868 (2.17, 8.82, 114.58 ppm): 9 chemical-shift based assignments, quality = 0.154, support = 3.84, residual support = 26.2: HB VAL 70 - HN ASN 69 4.16 +/- 0.32 98.348% * 89.1808% (0.15 3.84 26.23) = 99.972% kept HB2 LYS+ 38 - HN ASN 69 11.56 +/- 2.01 0.606% * 2.9821% (0.99 0.02 0.02) = 0.021% QG GLN 17 - HN ASN 69 9.45 +/- 1.03 0.946% * 0.5954% (0.20 0.02 0.02) = 0.006% QB GLU- 36 - HN ASN 69 13.97 +/- 0.74 0.075% * 0.5269% (0.18 0.02 0.02) = 0.000% HB3 GLU- 29 - HN ASN 69 18.76 +/- 0.62 0.013% * 1.2369% (0.41 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ASN 69 21.22 +/- 0.66 0.006% * 2.4092% (0.80 0.02 0.02) = 0.000% HB2 GLU- 25 - HN ASN 69 24.42 +/- 0.56 0.003% * 0.8365% (0.28 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ASN 69 23.81 +/- 0.39 0.003% * 0.4072% (0.14 0.02 0.02) = 0.000% HB2 GLN 90 - HN ASN 69 31.61 +/- 0.48 0.001% * 1.8249% (0.61 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.01 A, kept. Peak 869 (2.03, 8.82, 114.58 ppm): 14 chemical-shift based assignments, quality = 0.813, support = 6.03, residual support = 29.0: O HB3 PRO 68 - HN ASN 69 4.27 +/- 0.24 32.339% * 86.3495% (0.99 6.04 28.99) = 79.233% kept HG2 PRO 68 - HN ASN 69 3.77 +/- 0.98 61.976% * 11.7905% (0.14 6.04 28.99) = 20.734% kept QB GLU- 15 - HN ASN 69 6.37 +/- 0.76 5.354% * 0.2096% (0.73 0.02 0.02) = 0.032% HB2 GLN 17 - HN ASN 69 11.61 +/- 0.88 0.133% * 0.2096% (0.73 0.02 0.02) = 0.001% HB2 GLN 30 - HN ASN 69 13.47 +/- 0.83 0.044% * 0.1634% (0.57 0.02 0.02) = 0.000% HG3 GLN 30 - HN ASN 69 15.40 +/- 0.94 0.020% * 0.2504% (0.87 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ASN 69 14.02 +/- 1.14 0.026% * 0.1868% (0.65 0.02 0.02) = 0.000% HB ILE 119 - HN ASN 69 14.70 +/- 0.56 0.025% * 0.1634% (0.57 0.02 0.02) = 0.000% HB ILE 19 - HN ASN 69 12.40 +/- 0.48 0.071% * 0.0506% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ASN 69 23.24 +/- 0.70 0.002% * 0.2312% (0.80 0.02 0.02) = 0.000% QB GLU- 114 - HN ASN 69 18.99 +/- 0.74 0.006% * 0.0643% (0.22 0.02 0.02) = 0.000% HB VAL 108 - HN ASN 69 22.35 +/- 0.49 0.002% * 0.0985% (0.34 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ASN 69 24.89 +/- 0.64 0.001% * 0.1519% (0.53 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ASN 69 25.03 +/- 0.67 0.001% * 0.0803% (0.28 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 870 (1.88, 8.82, 114.58 ppm): 13 chemical-shift based assignments, quality = 0.375, support = 5.6, residual support = 29.0: HG3 PRO 68 - HN ASN 69 3.58 +/- 0.39 99.393% * 92.8934% (0.38 5.60 28.99) = 99.995% kept HB3 LYS+ 38 - HN ASN 69 11.10 +/- 2.49 0.346% * 0.8357% (0.95 0.02 0.02) = 0.003% QB LYS+ 33 - HN ASN 69 11.34 +/- 1.36 0.180% * 0.5358% (0.61 0.02 0.02) = 0.001% HB3 GLN 30 - HN ASN 69 14.47 +/- 0.65 0.029% * 0.7074% (0.80 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ASN 69 14.90 +/- 0.71 0.023% * 0.4300% (0.49 0.02 0.02) = 0.000% QB LYS+ 106 - HN ASN 69 17.11 +/- 0.45 0.010% * 0.7074% (0.80 0.02 0.02) = 0.000% HB3 PRO 58 - HN ASN 69 17.98 +/- 0.75 0.007% * 0.3961% (0.45 0.02 0.02) = 0.000% HB ILE 56 - HN ASN 69 21.22 +/- 0.50 0.003% * 0.8815% (1.00 0.02 0.02) = 0.000% HB ILE 103 - HN ASN 69 18.72 +/- 0.54 0.006% * 0.3632% (0.41 0.02 0.02) = 0.000% HB2 MET 92 - HN ASN 69 26.30 +/- 0.78 0.001% * 0.5715% (0.65 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ASN 69 24.87 +/- 0.70 0.001% * 0.3961% (0.45 0.02 0.02) = 0.000% QB LYS+ 81 - HN ASN 69 27.94 +/- 0.47 0.001% * 0.6751% (0.76 0.02 0.02) = 0.000% HB3 GLN 90 - HN ASN 69 31.47 +/- 0.47 0.000% * 0.6068% (0.69 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 871 (0.87, 8.82, 114.58 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 4.46, residual support = 26.2: QG1 VAL 70 - HN ASN 69 3.12 +/- 0.50 98.509% * 97.9102% (0.73 4.46 26.23) = 99.994% kept QD1 LEU 123 - HN ASN 69 8.21 +/- 0.69 0.573% * 0.2941% (0.49 0.02 0.02) = 0.002% HB3 LEU 63 - HN ASN 69 9.54 +/- 0.67 0.276% * 0.5831% (0.97 0.02 0.02) = 0.002% QD1 LEU 71 - HN ASN 69 8.02 +/- 1.16 0.528% * 0.2941% (0.49 0.02 0.02) = 0.002% QG1 VAL 18 - HN ASN 69 10.81 +/- 0.81 0.091% * 0.5047% (0.84 0.02 0.02) = 0.000% HB3 LEU 104 - HN ASN 69 13.78 +/- 0.48 0.021% * 0.1196% (0.20 0.02 0.02) = 0.000% QG1 VAL 108 - HN ASN 69 20.21 +/- 0.33 0.002% * 0.2941% (0.49 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.02 A, kept. Peak 872 (3.75, 7.34, 119.88 ppm): 8 chemical-shift based assignments, quality = 0.972, support = 3.96, residual support = 18.3: HD2 PRO 68 - HN LEU 67 4.55 +/- 0.46 49.064% * 96.3907% (1.00 4.00 18.15) = 97.286% kept HA VAL 24 - HE3 TRP 27 4.58 +/- 0.40 48.662% * 2.6903% (0.04 2.59 22.00) = 2.693% kept HA ALA 61 - HN LEU 67 7.72 +/- 0.45 2.141% * 0.4667% (0.97 0.02 0.02) = 0.021% HD3 PRO 58 - HN LEU 67 13.88 +/- 0.65 0.062% * 0.1493% (0.31 0.02 0.02) = 0.000% HA ALA 61 - HE3 TRP 27 14.84 +/- 0.60 0.042% * 0.0587% (0.12 0.02 0.02) = 0.000% HA VAL 24 - HN LEU 67 21.36 +/- 0.49 0.005% * 0.1650% (0.34 0.02 0.02) = 0.000% HD2 PRO 68 - HE3 TRP 27 18.90 +/- 1.19 0.011% * 0.0607% (0.13 0.02 0.02) = 0.000% HD3 PRO 58 - HE3 TRP 27 18.06 +/- 0.58 0.013% * 0.0188% (0.04 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 873 (3.34, 7.34, 119.88 ppm): 12 chemical-shift based assignments, quality = 0.764, support = 4.13, residual support = 18.2: HD3 PRO 68 - HN LEU 67 3.83 +/- 0.40 99.731% * 97.2863% (0.76 4.13 18.15) = 99.999% kept HB2 PHE 59 - HN LEU 67 11.71 +/- 0.81 0.139% * 0.2535% (0.41 0.02 0.02) = 0.000% QB PHE 55 - HN LEU 67 16.90 +/- 0.67 0.015% * 0.4235% (0.69 0.02 0.02) = 0.000% HB3 CYS 53 - HN LEU 67 18.60 +/- 1.08 0.009% * 0.5832% (0.95 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN LEU 67 20.37 +/- 1.28 0.006% * 0.6043% (0.98 0.02 0.02) = 0.000% HB3 CYS 53 - HE3 TRP 27 15.10 +/- 0.72 0.033% * 0.0733% (0.12 0.02 0.02) = 0.000% HD3 PRO 93 - HN LEU 67 21.55 +/- 0.73 0.003% * 0.4937% (0.80 0.02 0.02) = 0.000% HD3 PRO 93 - HE3 TRP 27 16.41 +/- 0.75 0.019% * 0.0621% (0.10 0.02 0.02) = 0.000% HB2 PHE 59 - HE3 TRP 27 16.04 +/- 0.58 0.023% * 0.0319% (0.05 0.02 0.02) = 0.000% QB PHE 55 - HE3 TRP 27 18.77 +/- 0.73 0.009% * 0.0532% (0.09 0.02 0.02) = 0.000% HD3 PRO 68 - HE3 TRP 27 19.26 +/- 0.76 0.008% * 0.0592% (0.10 0.02 0.02) = 0.000% HD2 ARG+ 54 - HE3 TRP 27 21.66 +/- 1.49 0.004% * 0.0760% (0.12 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.01 A, kept. Peak 874 (2.85, 7.34, 119.88 ppm): 6 chemical-shift based assignments, quality = 0.635, support = 1.34, residual support = 4.6: HA ALA 64 - HN LEU 67 3.42 +/- 0.42 97.185% * 20.2380% (0.65 0.97 4.03) = 90.047% kept QE LYS+ 66 - HN LEU 67 6.41 +/- 0.35 2.750% * 79.0635% (0.53 4.68 9.77) = 9.953% kept HB3 ASN 35 - HE3 TRP 27 13.73 +/- 1.05 0.032% * 0.0674% (0.10 0.02 0.02) = 0.000% HB3 ASN 35 - HN LEU 67 19.27 +/- 1.04 0.003% * 0.5364% (0.84 0.02 0.02) = 0.000% HA ALA 64 - HE3 TRP 27 13.98 +/- 0.56 0.027% * 0.0522% (0.08 0.02 0.02) = 0.000% QE LYS+ 66 - HE3 TRP 27 20.31 +/- 0.52 0.003% * 0.0425% (0.07 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 875 (1.98, 7.34, 119.88 ppm): 18 chemical-shift based assignments, quality = 0.607, support = 4.98, residual support = 59.2: O HB2 LEU 67 - HN LEU 67 2.89 +/- 0.48 96.466% * 53.5658% (0.61 5.01 60.17) = 97.700% kept HG2 PRO 68 - HN LEU 67 5.89 +/- 0.61 2.707% * 44.9266% (0.65 3.94 18.15) = 2.299% kept HB VAL 18 - HN LEU 67 8.68 +/- 0.83 0.241% * 0.1203% (0.34 0.02 0.02) = 0.001% HB ILE 19 - HE3 TRP 27 7.68 +/- 0.52 0.393% * 0.0251% (0.07 0.02 0.02) = 0.000% HB ILE 19 - HN LEU 67 12.17 +/- 0.49 0.025% * 0.1997% (0.57 0.02 0.02) = 0.000% HG3 PRO 58 - HN LEU 67 14.52 +/- 0.66 0.010% * 0.3404% (0.97 0.02 0.02) = 0.000% HB2 LEU 115 - HN LEU 67 14.83 +/- 0.95 0.009% * 0.3336% (0.95 0.02 0.02) = 0.000% QB GLU- 114 - HN LEU 67 15.78 +/- 1.27 0.006% * 0.1717% (0.49 0.02 0.02) = 0.000% HB3 GLU- 25 - HE3 TRP 27 9.90 +/- 0.20 0.086% * 0.0088% (0.02 0.02 0.02) = 0.000% HB VAL 18 - HE3 TRP 27 11.14 +/- 0.74 0.044% * 0.0151% (0.04 0.02 0.02) = 0.000% HB2 LEU 67 - HE3 TRP 27 15.62 +/- 0.90 0.005% * 0.0269% (0.08 0.02 0.02) = 0.000% HB2 LEU 115 - HE3 TRP 27 18.98 +/- 0.70 0.002% * 0.0419% (0.12 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN LEU 67 20.59 +/- 0.56 0.001% * 0.0544% (0.15 0.02 0.02) = 0.000% HG3 PRO 58 - HE3 TRP 27 20.51 +/- 0.64 0.001% * 0.0428% (0.12 0.02 0.02) = 0.000% QB GLU- 114 - HE3 TRP 27 18.38 +/- 0.62 0.002% * 0.0216% (0.06 0.02 0.02) = 0.000% HG2 PRO 68 - HE3 TRP 27 20.23 +/- 0.92 0.001% * 0.0287% (0.08 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LEU 67 25.38 +/- 0.61 0.000% * 0.0698% (0.20 0.02 0.02) = 0.000% HB3 ARG+ 54 - HE3 TRP 27 20.55 +/- 0.81 0.001% * 0.0068% (0.02 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.06 A, kept. Peak 876 (1.82, 7.34, 119.88 ppm): 20 chemical-shift based assignments, quality = 0.939, support = 4.31, residual support = 9.39: QB LYS+ 66 - HN LEU 67 3.25 +/- 0.50 86.264% * 76.5973% (0.95 4.42 9.77) = 96.134% kept QB LYS+ 65 - HN LEU 67 4.73 +/- 0.25 12.494% * 21.2592% (0.76 1.52 0.02) = 3.864% kept HG LEU 123 - HN LEU 67 8.49 +/- 0.84 0.285% * 0.1375% (0.38 0.02 0.02) = 0.001% HB2 LEU 71 - HN LEU 67 10.68 +/- 0.33 0.081% * 0.2661% (0.73 0.02 0.02) = 0.000% HB3 GLN 17 - HN LEU 67 9.49 +/- 0.76 0.242% * 0.0816% (0.22 0.02 0.02) = 0.000% HB VAL 41 - HE3 TRP 27 8.79 +/- 0.90 0.387% * 0.0369% (0.10 0.02 0.02) = 0.000% HB VAL 41 - HN LEU 67 12.71 +/- 0.59 0.028% * 0.2934% (0.80 0.02 0.02) = 0.000% HB2 LEU 71 - HE3 TRP 27 10.14 +/- 0.76 0.135% * 0.0334% (0.09 0.02 0.02) = 0.000% QB LYS+ 102 - HN LEU 67 16.41 +/- 0.85 0.006% * 0.3179% (0.87 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 67 17.17 +/- 0.93 0.004% * 0.2370% (0.65 0.02 0.02) = 0.000% HG12 ILE 103 - HE3 TRP 27 13.05 +/- 0.84 0.031% * 0.0298% (0.08 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 67 19.73 +/- 1.10 0.002% * 0.3632% (0.99 0.02 0.02) = 0.000% QB LYS+ 102 - HE3 TRP 27 16.10 +/- 0.86 0.008% * 0.0400% (0.11 0.02 0.02) = 0.000% HG2 PRO 93 - HE3 TRP 27 16.69 +/- 0.95 0.006% * 0.0457% (0.12 0.02 0.02) = 0.000% QB LYS+ 66 - HE3 TRP 27 17.15 +/- 0.48 0.005% * 0.0436% (0.12 0.02 0.02) = 0.000% QB LYS+ 65 - HE3 TRP 27 16.86 +/- 0.43 0.006% * 0.0352% (0.10 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 67 21.27 +/- 1.41 0.001% * 0.1375% (0.38 0.02 0.02) = 0.000% HB3 GLN 17 - HE3 TRP 27 14.98 +/- 0.76 0.012% * 0.0103% (0.03 0.02 0.02) = 0.000% HB3 PRO 52 - HE3 TRP 27 19.07 +/- 0.81 0.003% * 0.0173% (0.05 0.02 0.02) = 0.000% HG LEU 123 - HE3 TRP 27 22.64 +/- 0.64 0.001% * 0.0173% (0.05 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.05 A, kept. Peak 877 (1.46, 7.34, 119.88 ppm): 22 chemical-shift based assignments, quality = 0.818, support = 5.34, residual support = 57.6: HG LEU 67 - HN LEU 67 3.60 +/- 0.88 39.766% * 61.8171% (1.00 5.50 60.17) = 74.830% kept O HB3 LEU 67 - HN LEU 67 3.30 +/- 0.57 48.690% * 13.5498% (0.25 4.82 60.17) = 20.083% kept QG LYS+ 66 - HN LEU 67 4.46 +/- 0.21 7.185% * 23.2440% (0.41 5.02 9.77) = 5.084% kept HG LEU 73 - HE3 TRP 27 5.22 +/- 0.67 3.761% * 0.0172% (0.08 0.02 32.92) = 0.002% HG LEU 40 - HN LEU 67 9.10 +/- 0.95 0.130% * 0.2233% (0.99 0.02 0.02) = 0.001% HB3 LEU 40 - HN LEU 67 9.31 +/- 1.29 0.114% * 0.1010% (0.45 0.02 0.02) = 0.000% QB ALA 61 - HN LEU 67 7.84 +/- 0.35 0.247% * 0.0348% (0.15 0.02 0.02) = 0.000% QB ALA 120 - HN LEU 67 10.65 +/- 0.66 0.039% * 0.1548% (0.69 0.02 0.02) = 0.000% HB3 LEU 115 - HN LEU 67 13.28 +/- 0.97 0.011% * 0.2233% (0.99 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 67 12.62 +/- 0.47 0.013% * 0.1367% (0.61 0.02 0.02) = 0.000% HG LEU 115 - HN LEU 67 14.36 +/- 1.19 0.008% * 0.1548% (0.69 0.02 0.02) = 0.000% HG LEU 40 - HE3 TRP 27 13.83 +/- 1.15 0.009% * 0.0281% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 67 19.38 +/- 1.16 0.001% * 0.1636% (0.73 0.02 0.02) = 0.000% HB3 LEU 40 - HE3 TRP 27 14.69 +/- 0.78 0.006% * 0.0127% (0.06 0.02 0.02) = 0.000% HG LEU 67 - HE3 TRP 27 16.94 +/- 1.10 0.002% * 0.0283% (0.13 0.02 0.02) = 0.000% HB3 LEU 115 - HE3 TRP 27 17.91 +/- 0.54 0.002% * 0.0281% (0.12 0.02 0.02) = 0.000% QB ALA 61 - HE3 TRP 27 13.87 +/- 0.58 0.008% * 0.0044% (0.02 0.02 0.02) = 0.000% HB3 LEU 67 - HE3 TRP 27 15.67 +/- 1.00 0.004% * 0.0071% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 102 - HE3 TRP 27 18.47 +/- 1.24 0.001% * 0.0206% (0.09 0.02 0.02) = 0.000% QG LYS+ 66 - HE3 TRP 27 18.17 +/- 0.69 0.002% * 0.0116% (0.05 0.02 0.02) = 0.000% HG LEU 115 - HE3 TRP 27 20.39 +/- 0.87 0.001% * 0.0195% (0.09 0.02 0.02) = 0.000% QB ALA 120 - HE3 TRP 27 20.43 +/- 0.36 0.001% * 0.0195% (0.09 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 878 (0.96, 7.34, 119.88 ppm): 14 chemical-shift based assignments, quality = 0.308, support = 4.23, residual support = 60.1: QD1 LEU 67 - HN LEU 67 3.75 +/- 0.49 93.362% * 93.2864% (0.31 4.23 60.17) = 99.925% kept QG2 ILE 119 - HN LEU 67 6.99 +/- 0.73 3.435% * 1.3777% (0.97 0.02 0.02) = 0.054% QD2 LEU 71 - HN LEU 67 8.40 +/- 0.57 0.908% * 1.3777% (0.97 0.02 0.02) = 0.014% QD2 LEU 40 - HN LEU 67 8.74 +/- 0.72 0.795% * 0.3969% (0.28 0.02 0.02) = 0.004% QD2 LEU 71 - HE3 TRP 27 9.81 +/- 0.53 0.376% * 0.1732% (0.12 0.02 0.02) = 0.001% HG3 LYS+ 74 - HE3 TRP 27 9.18 +/- 0.61 0.518% * 0.0944% (0.07 0.02 0.02) = 0.001% QD1 ILE 103 - HE3 TRP 27 11.21 +/- 0.71 0.167% * 0.1791% (0.13 0.02 0.02) = 0.000% QD1 ILE 103 - HN LEU 67 15.81 +/- 0.76 0.020% * 1.4244% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN LEU 67 14.43 +/- 0.73 0.035% * 0.7511% (0.53 0.02 0.02) = 0.000% QG2 ILE 103 - HN LEU 67 14.65 +/- 0.98 0.034% * 0.5869% (0.41 0.02 0.02) = 0.000% QD2 LEU 40 - HE3 TRP 27 11.26 +/- 0.89 0.188% * 0.0499% (0.03 0.02 0.02) = 0.000% QD1 LEU 67 - HE3 TRP 27 12.81 +/- 1.20 0.086% * 0.0554% (0.04 0.02 0.02) = 0.000% QG2 ILE 103 - HE3 TRP 27 13.08 +/- 0.58 0.063% * 0.0738% (0.05 0.02 0.02) = 0.000% QG2 ILE 119 - HE3 TRP 27 17.21 +/- 0.54 0.012% * 0.1732% (0.12 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.07 A, kept. Peak 879 (3.95, 7.27, 117.25 ppm): 9 chemical-shift based assignments, quality = 0.606, support = 6.09, residual support = 27.8: O HA LYS+ 65 - HN LYS+ 66 3.55 +/- 0.05 98.621% * 96.5631% (0.61 6.09 27.75) = 99.994% kept HA2 GLY 16 - HN LYS+ 66 7.92 +/- 0.74 1.013% * 0.3591% (0.69 0.02 0.02) = 0.004% HA ALA 120 - HN LYS+ 66 9.56 +/- 0.33 0.266% * 0.5045% (0.97 0.02 0.02) = 0.001% HA LYS+ 121 - HN LYS+ 66 12.46 +/- 0.36 0.054% * 0.4688% (0.90 0.02 0.02) = 0.000% QB SER 117 - HN LYS+ 66 13.25 +/- 0.39 0.037% * 0.2960% (0.57 0.02 0.02) = 0.000% HB THR 94 - HN LYS+ 66 18.47 +/- 0.46 0.005% * 0.4945% (0.95 0.02 0.02) = 0.000% QB SER 48 - HN LYS+ 66 21.61 +/- 0.76 0.002% * 0.5182% (0.99 0.02 0.02) = 0.000% HA2 GLY 51 - HN LYS+ 66 21.62 +/- 0.47 0.002% * 0.4367% (0.84 0.02 0.02) = 0.000% QB SER 85 - HN LYS+ 66 27.87 +/- 0.36 0.000% * 0.3591% (0.69 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 880 (3.50, 7.27, 117.25 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 1.6, residual support = 5.55: HA LEU 63 - HN LYS+ 66 3.56 +/- 0.15 99.995% * 98.5917% (0.99 1.60 5.55) = 100.000% kept HA2 GLY 101 - HN LYS+ 66 20.06 +/- 0.67 0.003% * 0.5562% (0.45 0.02 0.02) = 0.000% HB2 HIS 22 - HN LYS+ 66 22.68 +/- 0.59 0.002% * 0.8521% (0.69 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 881 (2.85, 7.27, 117.25 ppm): 4 chemical-shift based assignments, quality = 0.869, support = 3.95, residual support = 18.1: HA ALA 64 - HN LYS+ 66 4.12 +/- 0.29 72.742% * 75.0673% (0.95 3.79 6.85) = 89.427% kept QE LYS+ 66 - HN LYS+ 66 5.00 +/- 0.42 26.201% * 24.6360% (0.22 5.29 112.78) = 10.571% kept HB2 PHE 72 - HN LYS+ 66 8.39 +/- 0.50 1.053% * 0.0931% (0.22 0.02 0.19) = 0.002% HB3 ASN 35 - HN LYS+ 66 21.24 +/- 0.94 0.004% * 0.2036% (0.49 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 882 (1.81, 7.27, 117.25 ppm): 8 chemical-shift based assignments, quality = 0.759, support = 5.27, residual support = 85.0: O QB LYS+ 66 - HN LYS+ 66 2.31 +/- 0.12 79.233% * 34.6976% (0.65 4.93 112.78) = 67.298% kept QB LYS+ 65 - HN LYS+ 66 2.94 +/- 0.19 20.745% * 64.3975% (0.99 5.97 27.75) = 32.702% kept HB3 GLN 17 - HN LYS+ 66 9.86 +/- 0.85 0.016% * 0.1145% (0.53 0.02 0.02) = 0.000% HB2 LEU 71 - HN LYS+ 66 12.46 +/- 0.41 0.003% * 0.2133% (0.98 0.02 0.02) = 0.000% HB VAL 41 - HN LYS+ 66 14.16 +/- 0.45 0.002% * 0.0976% (0.45 0.02 0.02) = 0.000% QB LYS+ 102 - HN LYS+ 66 17.62 +/- 0.52 0.000% * 0.2172% (1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HN LYS+ 66 18.37 +/- 0.74 0.000% * 0.1952% (0.90 0.02 0.02) = 0.000% HG12 ILE 103 - HN LYS+ 66 18.02 +/- 0.69 0.000% * 0.0672% (0.31 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 883 (1.47, 7.27, 117.25 ppm): 10 chemical-shift based assignments, quality = 0.255, support = 4.32, residual support = 98.2: QG LYS+ 66 - HN LYS+ 66 2.76 +/- 0.39 95.445% * 21.0443% (0.15 4.55 112.78) = 85.860% kept HG LEU 67 - HN LYS+ 66 5.65 +/- 0.99 4.357% * 75.8927% (0.87 2.92 9.77) = 14.136% kept QB ALA 120 - HN LYS+ 66 9.82 +/- 0.27 0.063% * 0.5784% (0.97 0.02 0.02) = 0.002% HG LEU 40 - HN LYS+ 66 10.60 +/- 0.72 0.040% * 0.4580% (0.76 0.02 0.02) = 0.001% HB3 LEU 40 - HN LYS+ 66 11.10 +/- 0.90 0.037% * 0.4799% (0.80 0.02 0.02) = 0.001% HB3 LEU 115 - HN LYS+ 66 11.68 +/- 0.46 0.022% * 0.4580% (0.76 0.02 0.02) = 0.000% HG LEU 115 - HN LYS+ 66 12.54 +/- 1.02 0.014% * 0.5784% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN LYS+ 66 12.67 +/- 0.47 0.013% * 0.1186% (0.20 0.02 0.02) = 0.000% HG LEU 73 - HN LYS+ 66 13.61 +/- 0.51 0.009% * 0.1666% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LYS+ 66 20.77 +/- 1.15 0.001% * 0.2249% (0.38 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.02 A, kept. Peak 884 (0.40, 7.27, 117.25 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 3.13, residual support = 6.85: QB ALA 64 - HN LYS+ 66 4.37 +/- 0.16 100.000% *100.0000% (0.95 3.13 6.85) = 100.000% kept Distance limit 4.38 A violated in 0 structures by 0.06 A, kept. Peak 885 (3.96, 6.90, 114.80 ppm): 12 chemical-shift based assignments, quality = 0.638, support = 6.08, residual support = 161.2: O HA LYS+ 65 - HN LYS+ 65 2.80 +/- 0.04 99.549% * 97.8046% (0.64 6.08 161.24) = 99.998% kept HA2 GLY 16 - HN LYS+ 65 7.29 +/- 0.75 0.414% * 0.3361% (0.67 0.02 0.02) = 0.001% HA ALA 120 - HN LYS+ 65 11.65 +/- 0.42 0.020% * 0.3295% (0.65 0.02 0.02) = 0.000% HA LYS+ 121 - HN LYS+ 65 14.44 +/- 0.40 0.005% * 0.1972% (0.39 0.02 0.02) = 0.000% QB SER 117 - HN LYS+ 65 14.27 +/- 0.42 0.006% * 0.0868% (0.17 0.02 0.02) = 0.000% HB THR 94 - HN LYS+ 65 17.49 +/- 0.53 0.002% * 0.2253% (0.45 0.02 0.02) = 0.000% QB SER 48 - HN LYS+ 65 19.64 +/- 0.74 0.001% * 0.2662% (0.53 0.02 0.02) = 0.000% HA2 GLY 51 - HN LYS+ 65 19.86 +/- 0.54 0.001% * 0.1695% (0.34 0.02 0.02) = 0.000% HD2 PRO 52 - HN LYS+ 65 19.28 +/- 0.62 0.001% * 0.1188% (0.24 0.02 0.02) = 0.000% QB SER 85 - HN LYS+ 65 26.26 +/- 0.33 0.000% * 0.3361% (0.67 0.02 0.02) = 0.000% HA GLN 32 - HN LYS+ 65 20.88 +/- 0.71 0.001% * 0.0689% (0.14 0.02 0.02) = 0.000% HA ALA 88 - HN LYS+ 65 28.15 +/- 0.37 0.000% * 0.0610% (0.12 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 886 (2.85, 6.90, 114.80 ppm): 4 chemical-shift based assignments, quality = 0.654, support = 4.73, residual support = 27.7: O HA ALA 64 - HN LYS+ 65 3.60 +/- 0.03 95.093% * 99.5849% (0.65 4.73 27.74) = 99.995% kept QE LYS+ 66 - HN LYS+ 65 6.66 +/- 0.62 2.975% * 0.0991% (0.15 0.02 27.75) = 0.003% HB2 PHE 72 - HN LYS+ 65 7.02 +/- 0.45 1.930% * 0.0991% (0.15 0.02 0.02) = 0.002% HB3 ASN 35 - HN LYS+ 65 21.21 +/- 1.02 0.002% * 0.2168% (0.34 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 887 (1.82, 6.90, 114.80 ppm): 10 chemical-shift based assignments, quality = 0.529, support = 6.68, residual support = 159.8: O QB LYS+ 65 - HN LYS+ 65 2.22 +/- 0.10 98.552% * 54.5944% (0.53 6.70 161.24) = 98.893% kept QB LYS+ 66 - HN LYS+ 65 4.58 +/- 0.22 1.358% * 44.3387% (0.65 4.40 27.75) = 1.107% kept HB3 GLN 17 - HN LYS+ 65 7.97 +/- 0.98 0.070% * 0.0474% (0.15 0.02 0.02) = 0.000% HG LEU 123 - HN LYS+ 65 9.95 +/- 0.56 0.013% * 0.0800% (0.26 0.02 0.02) = 0.000% HB2 LEU 71 - HN LYS+ 65 12.10 +/- 0.46 0.004% * 0.1548% (0.50 0.02 0.02) = 0.000% HB VAL 41 - HN LYS+ 65 13.96 +/- 0.41 0.002% * 0.1707% (0.55 0.02 0.02) = 0.000% HG2 PRO 93 - HN LYS+ 65 17.34 +/- 0.82 0.000% * 0.2112% (0.68 0.02 0.02) = 0.000% QB LYS+ 102 - HN LYS+ 65 18.52 +/- 0.47 0.000% * 0.1849% (0.60 0.02 0.02) = 0.000% HG12 ILE 103 - HN LYS+ 65 18.35 +/- 0.68 0.000% * 0.1379% (0.45 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 65 18.42 +/- 0.92 0.000% * 0.0800% (0.26 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 888 (1.48, 6.90, 114.80 ppm): 10 chemical-shift based assignments, quality = 0.137, support = 5.42, residual support = 161.2: HG2 LYS+ 65 - HN LYS+ 65 2.87 +/- 0.43 98.391% * 91.2780% (0.14 5.42 161.24) = 99.984% kept HG LEU 67 - HN LYS+ 65 7.03 +/- 1.23 1.382% * 0.8948% (0.36 0.02 0.02) = 0.014% QB ALA 120 - HN LYS+ 65 11.42 +/- 0.34 0.037% * 1.6088% (0.65 0.02 0.02) = 0.001% HB3 LEU 40 - HN LYS+ 65 12.08 +/- 1.04 0.027% * 1.6969% (0.69 0.02 0.02) = 0.001% HB2 LYS+ 74 - HN LYS+ 65 10.53 +/- 0.44 0.053% * 0.8278% (0.34 0.02 0.02) = 0.000% HG LEU 115 - HN LYS+ 65 12.63 +/- 1.06 0.020% * 1.6088% (0.65 0.02 0.02) = 0.000% HG LEU 40 - HN LYS+ 65 11.48 +/- 0.70 0.038% * 0.6992% (0.28 0.02 0.02) = 0.000% HB3 LEU 115 - HN LYS+ 65 11.57 +/- 0.53 0.034% * 0.6992% (0.28 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN LYS+ 65 13.86 +/- 1.07 0.012% * 0.2624% (0.11 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 65 15.31 +/- 0.61 0.005% * 0.4241% (0.17 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.01 A, kept. Peak 890 (1.35, 6.90, 114.80 ppm): 17 chemical-shift based assignments, quality = 0.208, support = 4.9, residual support = 143.9: HG3 LYS+ 65 - HN LYS+ 65 3.34 +/- 0.41 90.121% * 43.3422% (0.17 5.24 161.24) = 89.151% kept HB2 LEU 63 - HN LYS+ 65 5.05 +/- 0.17 9.302% * 51.0835% (0.50 2.12 1.35) = 10.845% kept HB VAL 42 - HN LYS+ 65 8.64 +/- 0.39 0.375% * 0.1655% (0.17 0.02 0.02) = 0.001% HB3 ASP- 44 - HN LYS+ 65 10.74 +/- 0.69 0.094% * 0.5542% (0.58 0.02 0.02) = 0.001% QB ALA 124 - HN LYS+ 65 13.59 +/- 0.46 0.025% * 0.6277% (0.65 0.02 0.02) = 0.000% HB3 PRO 93 - HN LYS+ 65 15.42 +/- 0.49 0.011% * 0.6577% (0.68 0.02 0.02) = 0.000% HG LEU 98 - HN LYS+ 65 15.69 +/- 0.94 0.010% * 0.6577% (0.68 0.02 0.02) = 0.000% HB3 LEU 73 - HN LYS+ 65 13.06 +/- 0.74 0.030% * 0.2048% (0.21 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LYS+ 65 17.57 +/- 0.41 0.005% * 0.3491% (0.36 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 65 17.27 +/- 0.59 0.005% * 0.2728% (0.28 0.02 0.02) = 0.000% QB ALA 84 - HN LYS+ 65 20.56 +/- 0.34 0.002% * 0.6621% (0.69 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN LYS+ 65 16.52 +/- 0.59 0.007% * 0.1162% (0.12 0.02 0.02) = 0.000% HB2 LEU 31 - HN LYS+ 65 19.42 +/- 0.59 0.003% * 0.2975% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 65 17.65 +/- 1.24 0.006% * 0.1313% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LYS+ 65 19.60 +/- 0.43 0.003% * 0.2490% (0.26 0.02 0.02) = 0.000% HB3 LEU 80 - HN LYS+ 65 22.62 +/- 0.91 0.001% * 0.4025% (0.42 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 65 22.18 +/- 0.73 0.001% * 0.2263% (0.24 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.01 A, kept. Peak 891 (0.40, 6.90, 114.80 ppm): 1 chemical-shift based assignment, quality = 0.654, support = 4.73, residual support = 27.7: QB ALA 64 - HN LYS+ 65 2.63 +/- 0.18 100.000% *100.0000% (0.65 4.73 27.74) = 100.000% kept Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 892 (3.74, 6.46, 118.53 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 0.75, residual support = 7.14: HA ALA 61 - HN ALA 64 3.66 +/- 0.16 99.040% * 95.1123% (0.95 0.75 7.14) = 99.980% kept HD2 PRO 68 - HN ALA 64 8.60 +/- 0.48 0.651% * 2.1470% (0.80 0.02 0.02) = 0.015% HD3 PRO 58 - HN ALA 64 9.81 +/- 0.29 0.276% * 1.7345% (0.65 0.02 0.02) = 0.005% HA VAL 75 - HN ALA 64 14.01 +/- 0.29 0.032% * 1.0063% (0.38 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 893 (2.85, 6.46, 118.53 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 4.22, residual support = 20.1: O HA ALA 64 - HN ALA 64 2.84 +/- 0.02 97.203% * 99.5356% (0.95 4.22 20.13) = 99.997% kept HB2 PHE 72 - HN ALA 64 5.41 +/- 0.56 2.543% * 0.1109% (0.22 0.02 41.18) = 0.003% QE LYS+ 66 - HN ALA 64 7.76 +/- 0.50 0.254% * 0.1109% (0.22 0.02 6.85) = 0.000% HB3 ASN 35 - HN ALA 64 19.79 +/- 0.94 0.001% * 0.2425% (0.49 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 894 (1.80, 6.46, 118.53 ppm): 9 chemical-shift based assignments, quality = 0.874, support = 4.66, residual support = 26.0: QB LYS+ 65 - HN ALA 64 4.36 +/- 0.14 67.160% * 82.3707% (0.92 4.85 27.74) = 91.617% kept QB LYS+ 66 - HN ALA 64 5.00 +/- 0.34 31.150% * 16.2339% (0.34 2.59 6.85) = 8.375% kept HB3 GLN 17 - HN ALA 64 8.77 +/- 0.60 1.133% * 0.3072% (0.84 0.02 2.45) = 0.006% HB2 LEU 71 - HN ALA 64 10.86 +/- 0.46 0.288% * 0.3479% (0.95 0.02 0.02) = 0.002% HB VAL 41 - HN ALA 64 12.07 +/- 0.38 0.149% * 0.0728% (0.20 0.02 0.02) = 0.000% HG2 PRO 93 - HN ALA 64 15.46 +/- 0.82 0.035% * 0.2231% (0.61 0.02 0.02) = 0.000% QB LYS+ 102 - HN ALA 64 16.89 +/- 0.53 0.020% * 0.3072% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN ALA 64 14.17 +/- 1.06 0.062% * 0.0728% (0.20 0.02 0.02) = 0.000% QD LYS+ 81 - HN ALA 64 23.50 +/- 0.81 0.003% * 0.0644% (0.18 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 895 (1.35, 6.46, 118.53 ppm): 17 chemical-shift based assignments, quality = 0.726, support = 7.28, residual support = 54.9: HB2 LEU 63 - HN ALA 64 2.81 +/- 0.15 97.063% * 96.8329% (0.73 7.28 54.93) = 99.997% kept HG3 LYS+ 65 - HN ALA 64 5.55 +/- 0.51 1.999% * 0.0913% (0.25 0.02 27.74) = 0.002% HB VAL 42 - HN ALA 64 6.47 +/- 0.45 0.721% * 0.0913% (0.25 0.02 0.02) = 0.001% HB3 ASP- 44 - HN ALA 64 8.47 +/- 0.66 0.147% * 0.3058% (0.84 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 64 13.45 +/- 0.53 0.009% * 0.3629% (0.99 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 64 13.48 +/- 1.03 0.009% * 0.3629% (0.99 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 64 13.45 +/- 0.39 0.009% * 0.3463% (0.95 0.02 0.02) = 0.000% HB3 LEU 73 - HN ALA 64 11.34 +/- 0.64 0.025% * 0.1130% (0.31 0.02 0.34) = 0.000% HG3 LYS+ 106 - HN ALA 64 15.26 +/- 0.50 0.004% * 0.1926% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 64 16.24 +/- 0.52 0.003% * 0.1505% (0.41 0.02 0.02) = 0.000% QB ALA 84 - HN ALA 64 18.91 +/- 0.31 0.001% * 0.3653% (1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 64 17.67 +/- 0.59 0.002% * 0.1641% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ALA 64 15.22 +/- 0.45 0.004% * 0.0641% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ALA 64 17.76 +/- 0.43 0.002% * 0.1374% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ALA 64 16.73 +/- 1.15 0.002% * 0.0725% (0.20 0.02 0.02) = 0.000% HB3 LEU 80 - HN ALA 64 20.70 +/- 0.88 0.001% * 0.2221% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 64 20.33 +/- 0.81 0.001% * 0.1249% (0.34 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 896 (1.05, 6.46, 118.53 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 6.78, residual support = 54.9: HG LEU 63 - HN ALA 64 4.68 +/- 0.61 78.080% * 98.5895% (0.53 6.78 54.93) = 99.967% kept QD1 ILE 119 - HN ALA 64 5.90 +/- 0.61 21.420% * 0.1094% (0.20 0.02 0.02) = 0.030% QG2 VAL 108 - HN ALA 64 13.23 +/- 0.68 0.178% * 0.3353% (0.61 0.02 0.02) = 0.001% HB2 LEU 104 - HN ALA 64 12.97 +/- 0.57 0.200% * 0.2479% (0.45 0.02 0.02) = 0.001% HG3 LYS+ 112 - HN ALA 64 14.94 +/- 0.97 0.089% * 0.5104% (0.92 0.02 0.02) = 0.001% QG2 VAL 24 - HN ALA 64 17.49 +/- 0.52 0.034% * 0.2075% (0.38 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.33 A, kept. Peak 897 (0.88, 6.46, 118.53 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 6.79, residual support = 54.9: HB3 LEU 63 - HN ALA 64 3.34 +/- 0.37 93.849% * 99.3382% (0.97 6.79 54.93) = 99.991% kept QG1 VAL 18 - HN ALA 64 6.03 +/- 0.66 3.463% * 0.1595% (0.53 0.02 8.51) = 0.006% QG1 VAL 70 - HN ALA 64 7.17 +/- 0.65 1.544% * 0.1246% (0.41 0.02 0.02) = 0.002% QD1 LEU 123 - HN ALA 64 7.45 +/- 0.43 1.000% * 0.0675% (0.22 0.02 0.02) = 0.001% QD1 LEU 71 - HN ALA 64 10.43 +/- 0.83 0.128% * 0.0675% (0.22 0.02 0.02) = 0.000% QG1 VAL 108 - HN ALA 64 14.68 +/- 0.32 0.017% * 0.2427% (0.80 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.03 A, kept. Peak 898 (0.57, 6.46, 118.53 ppm): 8 chemical-shift based assignments, quality = 0.841, support = 6.18, residual support = 54.9: QD2 LEU 63 - HN ALA 64 4.46 +/- 0.25 51.429% * 60.6017% (1.00 5.89 54.93) = 63.356% kept QD1 LEU 63 - HN ALA 64 4.54 +/- 0.24 46.346% * 38.8910% (0.57 6.68 54.93) = 36.640% kept QD2 LEU 115 - HN ALA 64 8.37 +/- 0.60 1.283% * 0.0513% (0.25 0.02 0.02) = 0.001% QG2 VAL 41 - HN ALA 64 9.90 +/- 0.35 0.444% * 0.1247% (0.61 0.02 0.02) = 0.001% QD1 LEU 73 - HN ALA 64 10.74 +/- 0.49 0.280% * 0.1164% (0.57 0.02 0.34) = 0.001% QD2 LEU 98 - HN ALA 64 11.66 +/- 0.73 0.172% * 0.0845% (0.41 0.02 0.02) = 0.000% QD1 LEU 80 - HN ALA 64 17.04 +/- 1.19 0.018% * 0.0845% (0.41 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 64 15.69 +/- 0.69 0.028% * 0.0458% (0.22 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.02 A, kept. Peak 899 (0.40, 6.46, 118.53 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 4.22, residual support = 20.1: O QB ALA 64 - HN ALA 64 2.07 +/- 0.07 100.000% *100.0000% (0.95 4.22 20.13) = 100.000% kept Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 900 (4.22, 7.59, 120.97 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.26, residual support = 42.6: O HA ASP- 62 - HN LEU 63 3.60 +/- 0.02 99.900% * 99.3648% (0.97 5.26 42.60) = 100.000% kept HA SER 117 - HN LEU 63 11.47 +/- 0.33 0.097% * 0.1609% (0.41 0.02 0.02) = 0.000% HB THR 26 - HN LEU 63 21.40 +/- 0.67 0.002% * 0.3134% (0.80 0.02 0.02) = 0.000% HA SER 82 - HN LEU 63 26.95 +/- 0.44 0.001% * 0.1609% (0.41 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 901 (3.93, 7.59, 120.97 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 1.5, residual support = 10.7: HA PHE 60 - HN LEU 63 3.13 +/- 0.27 99.754% * 92.4872% (0.69 1.50 10.74) = 99.997% kept QB SER 117 - HN LEU 63 11.04 +/- 0.39 0.060% * 1.7794% (0.99 0.02 0.02) = 0.001% HA ALA 120 - HN LEU 63 9.58 +/- 0.34 0.134% * 0.6124% (0.34 0.02 0.02) = 0.001% HA LYS+ 121 - HN LEU 63 12.02 +/- 0.32 0.034% * 1.3720% (0.76 0.02 0.02) = 0.001% HB THR 94 - HN LEU 63 14.55 +/- 0.49 0.011% * 1.2332% (0.69 0.02 0.02) = 0.000% HA2 GLY 51 - HN LEU 63 17.72 +/- 0.34 0.003% * 1.4995% (0.84 0.02 0.02) = 0.000% QB SER 48 - HN LEU 63 18.50 +/- 0.76 0.003% * 1.0164% (0.57 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 902 (3.51, 7.59, 120.97 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 7.54, residual support = 244.9: O HA LEU 63 - HN LEU 63 2.78 +/- 0.01 99.999% * 99.6052% (0.76 7.54 244.88) = 100.000% kept HA2 GLY 101 - HN LEU 63 19.73 +/- 0.75 0.001% * 0.2769% (0.80 0.02 0.02) = 0.000% HB2 HIS 22 - HN LEU 63 20.92 +/- 0.63 0.001% * 0.1179% (0.34 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 903 (2.65, 7.59, 120.97 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.26, residual support = 42.6: HB2 ASP- 62 - HN LEU 63 3.32 +/- 0.37 99.966% * 99.7500% (0.98 5.26 42.60) = 100.000% kept QB ASP- 113 - HN LEU 63 13.60 +/- 0.23 0.025% * 0.0766% (0.20 0.02 0.02) = 0.000% HB2 PRO 52 - HN LEU 63 16.31 +/- 0.80 0.008% * 0.1734% (0.45 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 904 (2.45, 7.59, 120.97 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 5.26, residual support = 42.6: HB3 ASP- 62 - HN LEU 63 2.94 +/- 0.37 99.986% * 98.9556% (0.95 5.26 42.60) = 100.000% kept HG3 MET 96 - HN LEU 63 13.62 +/- 0.38 0.013% * 0.3671% (0.92 0.02 0.02) = 0.000% HG2 GLU- 36 - HN LEU 63 22.99 +/- 1.66 0.001% * 0.2887% (0.73 0.02 0.02) = 0.000% HG2 GLU- 29 - HN LEU 63 23.91 +/- 0.80 0.000% * 0.1635% (0.41 0.02 0.02) = 0.000% HB3 ASP- 86 - HN LEU 63 25.93 +/- 0.62 0.000% * 0.2251% (0.57 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.01 A, kept. Peak 905 (1.35, 7.59, 120.97 ppm): 17 chemical-shift based assignments, quality = 0.726, support = 8.18, residual support = 244.9: O HB2 LEU 63 - HN LEU 63 2.15 +/- 0.12 99.760% * 97.1711% (0.73 8.18 244.88) = 100.000% kept HG3 LYS+ 65 - HN LEU 63 6.62 +/- 0.62 0.134% * 0.0815% (0.25 0.02 1.35) = 0.000% HB3 ASP- 44 - HN LEU 63 8.39 +/- 0.47 0.032% * 0.2732% (0.84 0.02 0.02) = 0.000% HB VAL 42 - HN LEU 63 7.67 +/- 0.41 0.060% * 0.0815% (0.25 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 63 12.15 +/- 0.36 0.003% * 0.3241% (0.99 0.02 0.02) = 0.000% QB ALA 124 - HN LEU 63 12.25 +/- 0.45 0.003% * 0.3094% (0.95 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 63 14.13 +/- 1.02 0.001% * 0.3241% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 63 13.68 +/- 0.48 0.002% * 0.1344% (0.41 0.02 0.02) = 0.000% HB3 LEU 73 - HN LEU 63 13.24 +/- 0.61 0.002% * 0.1009% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 63 14.52 +/- 0.45 0.001% * 0.1721% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LEU 63 15.63 +/- 0.40 0.001% * 0.1227% (0.38 0.02 0.02) = 0.000% QB ALA 84 - HN LEU 63 19.25 +/- 0.34 0.000% * 0.3263% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN LEU 63 15.99 +/- 0.48 0.001% * 0.0573% (0.18 0.02 0.02) = 0.000% HB2 LEU 31 - HN LEU 63 19.52 +/- 0.65 0.000% * 0.1466% (0.45 0.02 0.02) = 0.000% HB3 LEU 80 - HN LEU 63 21.67 +/- 0.98 0.000% * 0.1984% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 63 20.67 +/- 0.86 0.000% * 0.1116% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 63 19.13 +/- 1.14 0.000% * 0.0647% (0.20 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 906 (1.07, 7.59, 120.97 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 7.61, residual support = 244.9: HG LEU 63 - HN LEU 63 3.24 +/- 0.54 99.128% * 99.5070% (1.00 7.61 244.88) = 100.000% kept QG1 VAL 107 - HN LEU 63 7.69 +/- 0.31 0.824% * 0.0459% (0.18 0.02 0.13) = 0.000% HG3 LYS+ 112 - HN LEU 63 12.47 +/- 0.95 0.044% * 0.1903% (0.73 0.02 0.02) = 0.000% QG2 VAL 24 - HN LEU 63 18.68 +/- 0.53 0.004% * 0.2568% (0.98 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 3 structures by 0.25 A, kept. Peak 907 (0.88, 7.59, 120.97 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 7.61, residual support = 244.9: O HB3 LEU 63 - HN LEU 63 3.39 +/- 0.14 96.236% * 99.4092% (0.97 7.61 244.88) = 99.997% kept QD1 LEU 123 - HN LEU 63 6.54 +/- 0.51 2.280% * 0.0603% (0.22 0.02 0.02) = 0.001% QG1 VAL 18 - HN LEU 63 7.63 +/- 0.62 0.892% * 0.1424% (0.53 0.02 0.02) = 0.001% QG1 VAL 70 - HN LEU 63 8.34 +/- 0.59 0.522% * 0.1113% (0.41 0.02 0.02) = 0.001% QG1 VAL 108 - HN LEU 63 13.62 +/- 0.20 0.023% * 0.2167% (0.80 0.02 0.02) = 0.000% QD1 LEU 71 - HN LEU 63 12.43 +/- 0.82 0.046% * 0.0603% (0.22 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 908 (0.58, 7.59, 120.97 ppm): 9 chemical-shift based assignments, quality = 0.859, support = 7.39, residual support = 244.9: QD2 LEU 63 - HN LEU 63 3.29 +/- 0.86 59.905% * 49.1197% (0.84 7.52 244.88) = 60.760% kept QD1 LEU 63 - HN LEU 63 3.77 +/- 0.31 37.679% * 50.4291% (0.90 7.19 244.88) = 39.236% kept QD2 LEU 115 - HN LEU 63 6.11 +/- 0.56 2.282% * 0.0886% (0.57 0.02 0.02) = 0.004% QD1 LEU 73 - HN LEU 63 12.26 +/- 0.59 0.025% * 0.1403% (0.90 0.02 0.02) = 0.000% QG2 VAL 41 - HN LEU 63 11.33 +/- 0.41 0.041% * 0.0435% (0.28 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 63 11.67 +/- 0.58 0.035% * 0.0483% (0.31 0.02 0.02) = 0.000% QD2 LEU 98 - HN LEU 63 12.41 +/- 0.74 0.026% * 0.0241% (0.15 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 63 16.75 +/- 0.74 0.004% * 0.0823% (0.53 0.02 0.02) = 0.000% QD1 LEU 80 - HN LEU 63 18.13 +/- 1.19 0.002% * 0.0241% (0.15 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.01 A, kept. Peak 909 (2.65, 7.86, 120.86 ppm): 3 chemical-shift based assignments, quality = 0.845, support = 3.84, residual support = 41.0: O HB2 ASP- 62 - HN ASP- 62 2.58 +/- 0.42 99.990% * 99.6576% (0.84 3.84 41.03) = 100.000% kept HB2 PRO 52 - HN ASP- 62 15.45 +/- 0.73 0.004% * 0.2375% (0.39 0.02 0.02) = 0.000% QB ASP- 113 - HN ASP- 62 13.67 +/- 0.20 0.007% * 0.1048% (0.17 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.04 A, kept. Peak 910 (2.45, 7.86, 120.86 ppm): 5 chemical-shift based assignments, quality = 0.815, support = 3.84, residual support = 41.0: O HB3 ASP- 62 - HN ASP- 62 2.49 +/- 0.35 99.997% * 98.5738% (0.82 3.84 41.03) = 100.000% kept HG3 MET 96 - HN ASP- 62 15.53 +/- 0.44 0.002% * 0.5012% (0.80 0.02 0.02) = 0.000% HG2 GLU- 36 - HN ASP- 62 24.90 +/- 1.73 0.000% * 0.3943% (0.63 0.02 0.02) = 0.000% HG2 GLU- 29 - HN ASP- 62 25.15 +/- 0.93 0.000% * 0.2232% (0.35 0.02 0.02) = 0.000% HB3 ASP- 86 - HN ASP- 62 26.63 +/- 0.73 0.000% * 0.3074% (0.49 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 911 (1.84, 7.86, 120.86 ppm): 14 chemical-shift based assignments, quality = 0.386, support = 0.0195, residual support = 0.0195: QB LYS+ 66 - HN ASP- 62 5.97 +/- 0.22 89.837% * 5.0993% (0.32 0.02 0.02) = 81.761% kept HG LEU 123 - HN ASP- 62 9.81 +/- 0.70 5.255% * 12.8527% (0.82 0.02 0.02) = 12.056% kept HG3 PRO 68 - HN ASP- 62 12.88 +/- 0.35 0.915% * 8.7895% (0.56 0.02 0.02) = 1.435% kept HG2 ARG+ 54 - HN ASP- 62 12.93 +/- 0.55 0.912% * 7.6923% (0.49 0.02 0.02) = 1.252% kept HB3 PRO 52 - HN ASP- 62 14.53 +/- 0.98 0.487% * 12.8527% (0.82 0.02 0.02) = 1.117% kept HB3 ASP- 105 - HN ASP- 62 13.60 +/- 0.76 0.693% * 7.1484% (0.45 0.02 0.02) = 0.884% HB VAL 41 - HN ASP- 62 15.63 +/- 0.45 0.287% * 7.6923% (0.49 0.02 0.02) = 0.394% QB LYS+ 106 - HN ASP- 62 13.85 +/- 0.46 0.590% * 3.3879% (0.21 0.02 0.02) = 0.357% HG2 PRO 93 - HN ASP- 62 13.73 +/- 0.72 0.665% * 2.3795% (0.15 0.02 0.02) = 0.282% HG12 ILE 103 - HN ASP- 62 18.35 +/- 0.65 0.111% * 9.8662% (0.63 0.02 0.02) = 0.195% QB LYS+ 33 - HN ASP- 62 18.03 +/- 0.90 0.127% * 5.5858% (0.35 0.02 0.02) = 0.126% HB ILE 103 - HN ASP- 62 19.85 +/- 0.41 0.068% * 8.2409% (0.52 0.02 0.02) = 0.100% HB3 GLN 90 - HN ASP- 62 22.97 +/- 0.97 0.028% * 4.6346% (0.29 0.02 0.02) = 0.024% QB LYS+ 81 - HN ASP- 62 23.40 +/- 0.60 0.026% * 3.7777% (0.24 0.02 0.02) = 0.017% Distance limit 4.23 A violated in 20 structures by 1.66 A, eliminated. Peak unassigned. Peak 912 (1.42, 7.86, 120.86 ppm): 12 chemical-shift based assignments, quality = 0.796, support = 2.79, residual support = 8.32: QB ALA 61 - HN ASP- 62 2.75 +/- 0.17 97.867% * 94.7960% (0.80 2.79 8.32) = 99.990% kept QG LYS+ 66 - HN ASP- 62 5.43 +/- 0.62 2.002% * 0.4468% (0.52 0.02 0.02) = 0.010% HB3 LEU 67 - HN ASP- 62 9.60 +/- 0.81 0.062% * 0.5898% (0.69 0.02 0.02) = 0.000% QB ALA 110 - HN ASP- 62 10.80 +/- 0.41 0.030% * 0.7366% (0.86 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ASP- 62 12.24 +/- 0.74 0.015% * 0.3585% (0.42 0.02 0.02) = 0.000% HG12 ILE 19 - HN ASP- 62 14.19 +/- 0.72 0.006% * 0.7301% (0.85 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ASP- 62 13.84 +/- 0.77 0.007% * 0.3875% (0.45 0.02 0.02) = 0.000% HG LEU 73 - HN ASP- 62 14.05 +/- 0.70 0.006% * 0.3028% (0.35 0.02 0.02) = 0.000% QB LEU 98 - HN ASP- 62 15.87 +/- 0.36 0.003% * 0.1837% (0.21 0.02 0.02) = 0.000% HG LEU 80 - HN ASP- 62 21.68 +/- 1.57 0.001% * 0.7349% (0.86 0.02 0.02) = 0.000% HB2 LEU 80 - HN ASP- 62 20.48 +/- 1.03 0.001% * 0.5060% (0.59 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ASP- 62 22.66 +/- 1.24 0.000% * 0.2273% (0.27 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 913 (1.82, 7.59, 120.97 ppm): 10 chemical-shift based assignments, quality = 0.847, support = 1.59, residual support = 3.27: QB LYS+ 65 - HN LEU 63 4.72 +/- 0.20 46.205% * 54.9224% (0.76 1.93 1.35) = 54.204% kept QB LYS+ 66 - HN LEU 63 4.63 +/- 0.30 51.828% * 41.3556% (0.95 1.18 5.55) = 45.783% kept HG LEU 123 - HN LEU 63 8.61 +/- 0.59 1.357% * 0.2791% (0.38 0.02 0.02) = 0.008% HB2 LEU 71 - HN LEU 63 13.08 +/- 0.43 0.099% * 0.5399% (0.73 0.02 0.02) = 0.001% HG2 PRO 93 - HN LEU 63 13.98 +/- 0.74 0.070% * 0.7370% (0.99 0.02 0.02) = 0.001% HB VAL 41 - HN LEU 63 13.60 +/- 0.43 0.078% * 0.5954% (0.80 0.02 0.02) = 0.001% HB3 GLN 17 - HN LEU 63 11.23 +/- 0.75 0.274% * 0.1655% (0.22 0.02 0.02) = 0.001% HG12 ILE 103 - HN LEU 63 16.24 +/- 0.69 0.028% * 0.4810% (0.65 0.02 0.02) = 0.000% QB LYS+ 102 - HN LEU 63 17.16 +/- 0.50 0.019% * 0.6450% (0.87 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 63 15.31 +/- 1.05 0.042% * 0.2791% (0.38 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 914 (3.93, 7.72, 117.18 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 5.03, residual support = 41.6: O HA PHE 60 - HN ALA 61 3.61 +/- 0.02 99.808% * 97.6333% (0.69 5.03 41.64) = 99.999% kept QB SER 117 - HN ALA 61 12.93 +/- 0.39 0.048% * 0.5605% (0.99 0.02 0.02) = 0.000% HB THR 94 - HN ALA 61 13.57 +/- 0.83 0.038% * 0.3885% (0.69 0.02 0.02) = 0.000% HA2 GLY 51 - HN ALA 61 14.29 +/- 0.47 0.027% * 0.4724% (0.84 0.02 0.02) = 0.000% HA ALA 120 - HN ALA 61 13.06 +/- 0.33 0.045% * 0.1929% (0.34 0.02 0.02) = 0.000% HA LYS+ 121 - HN ALA 61 15.57 +/- 0.32 0.016% * 0.4322% (0.76 0.02 0.02) = 0.000% QB SER 48 - HN ALA 61 15.41 +/- 0.83 0.018% * 0.3202% (0.57 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 915 (3.74, 7.72, 117.18 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 2.75, residual support = 17.9: O HA ALA 61 - HN ALA 61 2.78 +/- 0.04 98.128% * 98.6156% (0.95 2.75 17.89) = 99.991% kept HD3 PRO 58 - HN ALA 61 5.40 +/- 0.14 1.854% * 0.4913% (0.65 0.02 1.13) = 0.009% HD2 PRO 68 - HN ALA 61 13.14 +/- 0.54 0.009% * 0.6081% (0.80 0.02 0.02) = 0.000% HA VAL 75 - HN ALA 61 13.26 +/- 0.60 0.009% * 0.2850% (0.38 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 916 (3.41, 7.72, 117.18 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 4.87, residual support = 41.6: HB2 PHE 60 - HN ALA 61 2.85 +/- 0.31 99.893% * 99.4652% (0.84 4.87 41.64) = 100.000% kept HB THR 46 - HN ALA 61 9.14 +/- 0.61 0.106% * 0.0967% (0.20 0.02 0.02) = 0.000% HB2 TRP 87 - HN ALA 61 23.27 +/- 0.66 0.000% * 0.4382% (0.90 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 917 (2.97, 7.72, 117.18 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 5.03, residual support = 41.6: HB3 PHE 60 - HN ALA 61 3.22 +/- 0.53 99.944% * 99.1967% (0.98 5.03 41.64) = 100.000% kept QE LYS+ 106 - HN ALA 61 14.99 +/- 1.24 0.016% * 0.3493% (0.87 0.02 0.02) = 0.000% HB2 PHE 97 - HN ALA 61 13.53 +/- 0.43 0.029% * 0.1655% (0.41 0.02 0.02) = 0.000% HB3 TRP 27 - HN ALA 61 16.46 +/- 0.71 0.010% * 0.1511% (0.38 0.02 0.02) = 0.000% HB2 ASN 35 - HN ALA 61 23.01 +/- 1.53 0.001% * 0.1374% (0.34 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.01 A, kept. Peak 918 (1.44, 7.72, 117.18 ppm): 11 chemical-shift based assignments, quality = 0.726, support = 4.0, residual support = 17.9: O QB ALA 61 - HN ALA 61 2.04 +/- 0.08 99.905% * 95.4570% (0.73 4.00 17.89) = 100.000% kept QG LYS+ 66 - HN ALA 61 7.70 +/- 0.62 0.039% * 0.6446% (0.98 0.02 0.02) = 0.000% HB3 LEU 115 - HN ALA 61 7.91 +/- 0.43 0.032% * 0.3988% (0.61 0.02 0.02) = 0.000% HB3 LEU 67 - HN ALA 61 10.79 +/- 0.85 0.006% * 0.5704% (0.87 0.02 0.02) = 0.000% QB ALA 110 - HN ALA 61 9.75 +/- 0.40 0.009% * 0.3201% (0.49 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 61 11.42 +/- 1.12 0.004% * 0.3201% (0.49 0.02 0.02) = 0.000% HG LEU 73 - HN ALA 61 12.93 +/- 0.77 0.002% * 0.6518% (0.99 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 61 13.77 +/- 0.76 0.001% * 0.3988% (0.61 0.02 0.02) = 0.000% HG12 ILE 19 - HN ALA 61 13.18 +/- 0.79 0.001% * 0.2703% (0.41 0.02 0.02) = 0.000% HG LEU 80 - HN ALA 61 19.38 +/- 1.60 0.000% * 0.3460% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 61 23.03 +/- 1.22 0.000% * 0.6221% (0.95 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 920 (3.72, 7.25, 119.50 ppm): 4 chemical-shift based assignments, quality = 0.756, support = 6.07, residual support = 37.7: HD3 PRO 58 - HN PHE 59 2.30 +/- 0.04 99.861% * 99.4970% (0.76 6.07 37.67) = 100.000% kept HA ALA 61 - HN PHE 59 6.91 +/- 0.16 0.137% * 0.1141% (0.26 0.02 0.83) = 0.000% HA VAL 75 - HN PHE 59 15.41 +/- 0.52 0.001% * 0.3227% (0.74 0.02 0.02) = 0.000% HD2 PRO 68 - HN PHE 59 15.63 +/- 0.62 0.001% * 0.0662% (0.15 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 921 (3.33, 7.25, 119.50 ppm): 6 chemical-shift based assignments, quality = 0.765, support = 4.37, residual support = 56.4: O HB2 PHE 59 - HN PHE 59 2.28 +/- 0.15 99.713% * 98.1834% (0.76 4.37 56.38) = 99.999% kept QB PHE 55 - HN PHE 59 6.35 +/- 0.20 0.232% * 0.4292% (0.73 0.02 0.02) = 0.001% HB3 CYS 53 - HN PHE 59 9.18 +/- 0.78 0.031% * 0.3117% (0.53 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN PHE 59 10.11 +/- 1.00 0.017% * 0.2752% (0.47 0.02 0.02) = 0.000% HD3 PRO 93 - HN PHE 59 11.87 +/- 0.34 0.005% * 0.3936% (0.67 0.02 0.02) = 0.000% HD3 PRO 68 - HN PHE 59 14.78 +/- 0.57 0.002% * 0.4069% (0.69 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 922 (3.17, 7.25, 119.50 ppm): 3 chemical-shift based assignments, quality = 0.669, support = 4.98, residual support = 56.4: O HB3 PHE 59 - HN PHE 59 2.46 +/- 0.15 99.955% * 99.8371% (0.67 4.98 56.38) = 100.000% kept HB2 PHE 95 - HN PHE 59 9.00 +/- 0.43 0.044% * 0.0714% (0.12 0.02 0.02) = 0.000% HB3 TRP 49 - HN PHE 59 17.90 +/- 0.70 0.001% * 0.0915% (0.15 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 923 (2.38, 7.25, 119.50 ppm): 6 chemical-shift based assignments, quality = 0.192, support = 6.27, residual support = 37.7: O HB2 PRO 58 - HN PHE 59 3.31 +/- 0.48 99.340% * 95.4431% (0.19 6.27 37.67) = 99.993% kept HB2 GLN 116 - HN PHE 59 8.32 +/- 0.43 0.617% * 1.0197% (0.64 0.02 0.02) = 0.007% HB3 PHE 97 - HN PHE 59 13.44 +/- 0.47 0.030% * 0.8386% (0.53 0.02 0.02) = 0.000% QG GLU- 79 - HN PHE 59 16.95 +/- 1.00 0.011% * 0.9775% (0.62 0.02 0.02) = 0.000% HB2 GLU- 100 - HN PHE 59 23.54 +/- 0.31 0.001% * 1.1269% (0.71 0.02 0.02) = 0.000% QG GLN 32 - HN PHE 59 24.05 +/- 0.72 0.001% * 0.5942% (0.38 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.01 A, kept. Peak 924 (2.08, 7.25, 119.50 ppm): 8 chemical-shift based assignments, quality = 0.756, support = 6.27, residual support = 37.7: HG2 PRO 58 - HN PHE 59 2.80 +/- 0.40 99.662% * 98.7223% (0.76 6.27 37.67) = 100.000% kept HB2 PRO 93 - HN PHE 59 8.94 +/- 0.74 0.169% * 0.1321% (0.32 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN PHE 59 9.14 +/- 0.48 0.130% * 0.0563% (0.14 0.02 0.02) = 0.000% HG3 PRO 52 - HN PHE 59 12.07 +/- 0.80 0.021% * 0.3149% (0.76 0.02 0.02) = 0.000% HB VAL 108 - HN PHE 59 13.28 +/- 0.53 0.015% * 0.0435% (0.10 0.02 0.02) = 0.000% HB2 GLU- 14 - HN PHE 59 21.70 +/- 1.64 0.001% * 0.3205% (0.77 0.02 0.02) = 0.000% HB2 PRO 68 - HN PHE 59 17.68 +/- 1.03 0.002% * 0.0893% (0.21 0.02 0.02) = 0.000% HG2 MET 11 - HN PHE 59 30.38 +/- 2.03 0.000% * 0.3212% (0.77 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 925 (1.90, 7.25, 119.50 ppm): 8 chemical-shift based assignments, quality = 0.685, support = 6.21, residual support = 37.3: O HB3 PRO 58 - HN PHE 59 3.94 +/- 0.30 90.107% * 90.6204% (0.69 6.27 37.67) = 99.007% kept HB ILE 56 - HN PHE 59 5.75 +/- 0.10 9.796% * 8.3582% (0.19 2.08 21.21) = 0.993% HB2 MET 92 - HN PHE 59 14.68 +/- 0.44 0.036% * 0.2340% (0.56 0.02 0.02) = 0.000% HB3 MET 96 - HN PHE 59 14.08 +/- 0.49 0.048% * 0.0804% (0.19 0.02 0.02) = 0.000% HB3 GLN 30 - HN PHE 59 19.99 +/- 0.73 0.006% * 0.1825% (0.44 0.02 0.02) = 0.000% HB3 GLU- 14 - HN PHE 59 21.90 +/- 1.56 0.004% * 0.1696% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN PHE 59 23.79 +/- 2.29 0.003% * 0.1210% (0.29 0.02 0.02) = 0.000% HG3 MET 11 - HN PHE 59 30.69 +/- 1.49 0.000% * 0.2340% (0.56 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.28 A, kept. Peak 926 (1.71, 7.25, 119.50 ppm): 9 chemical-shift based assignments, quality = 0.669, support = 5.15, residual support = 21.2: QG1 ILE 56 - HN PHE 59 4.45 +/- 0.20 99.295% * 98.1158% (0.67 5.15 21.21) = 99.999% kept QD LYS+ 106 - HN PHE 59 14.35 +/- 0.74 0.098% * 0.3516% (0.62 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN PHE 59 12.41 +/- 0.48 0.220% * 0.1498% (0.26 0.02 0.02) = 0.000% HB3 MET 92 - HN PHE 59 13.73 +/- 0.74 0.127% * 0.1968% (0.35 0.02 0.02) = 0.000% HB2 LEU 73 - HN PHE 59 15.13 +/- 0.41 0.068% * 0.2663% (0.47 0.02 0.02) = 0.000% QD LYS+ 99 - HN PHE 59 17.51 +/- 0.48 0.028% * 0.3667% (0.64 0.02 0.02) = 0.000% HB2 LEU 123 - HN PHE 59 13.48 +/- 0.40 0.133% * 0.0677% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN PHE 59 18.91 +/- 0.93 0.018% * 0.3355% (0.59 0.02 0.02) = 0.000% HB ILE 89 - HN PHE 59 19.52 +/- 0.56 0.015% * 0.1498% (0.26 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.21 A, kept. Peak 927 (3.76, 7.41, 127.14 ppm): 4 chemical-shift based assignments, quality = 0.351, support = 0.02, residual support = 1.93: HA ALA 61 - HN ALA 57 8.54 +/- 0.26 98.554% * 14.7090% (0.34 0.02 1.99) = 97.230% kept HD2 PRO 68 - HN ALA 57 18.91 +/- 0.53 0.862% * 22.6869% (0.53 0.02 0.02) = 1.312% kept HA VAL 24 - HN ALA 57 21.06 +/- 0.73 0.460% * 41.6148% (0.97 0.02 0.02) = 1.285% kept HA LYS+ 38 - HN ALA 57 26.17 +/- 0.80 0.124% * 20.9893% (0.49 0.02 0.02) = 0.174% Distance limit 3.45 A violated in 20 structures by 5.06 A, eliminated. Peak unassigned. Peak 928 (3.36, 7.41, 127.14 ppm): 4 chemical-shift based assignments, quality = 0.368, support = 0.02, residual support = 0.02: HB3 CYS 53 - HN ALA 57 5.99 +/- 0.75 59.584% * 30.3140% (0.34 0.02 0.02) = 56.192% kept HD2 ARG+ 54 - HN ALA 57 6.56 +/- 0.88 36.811% * 36.5352% (0.41 0.02 0.02) = 41.840% kept HD3 PRO 93 - HN ALA 57 9.58 +/- 0.55 3.521% * 17.5871% (0.20 0.02 0.02) = 1.927% kept HD3 PRO 68 - HN ALA 57 18.10 +/- 0.55 0.084% * 15.5637% (0.18 0.02 0.02) = 0.041% Distance limit 4.40 A violated in 13 structures by 0.99 A, eliminated. Peak unassigned. Peak 929 (1.90, 7.41, 127.14 ppm): 8 chemical-shift based assignments, quality = 0.57, support = 4.51, residual support = 25.3: HB ILE 56 - HN ALA 57 4.28 +/- 0.09 76.268% * 23.6538% (0.25 4.79 25.25) = 50.471% kept HB3 PRO 58 - HN ALA 57 5.23 +/- 0.18 23.576% * 75.0906% (0.90 4.23 25.30) = 49.528% kept HB2 MET 92 - HN ALA 57 12.98 +/- 0.66 0.103% * 0.2877% (0.73 0.02 0.02) = 0.001% HB3 MET 96 - HN ALA 57 15.07 +/- 0.65 0.041% * 0.0988% (0.25 0.02 0.02) = 0.000% HB3 GLN 30 - HN ALA 57 20.78 +/- 0.70 0.006% * 0.2243% (0.57 0.02 0.02) = 0.000% HB3 GLU- 14 - HN ALA 57 23.06 +/- 1.74 0.004% * 0.2084% (0.53 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ALA 57 26.47 +/- 2.31 0.002% * 0.1487% (0.38 0.02 0.02) = 0.000% HG3 MET 11 - HN ALA 57 32.21 +/- 1.52 0.000% * 0.2877% (0.73 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.01 A, kept. Peak 930 (1.64, 7.41, 127.14 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 4.58, residual support = 23.2: O QB ALA 57 - HN ALA 57 2.10 +/- 0.03 99.983% * 97.7426% (0.92 4.58 23.21) = 100.000% kept HD2 LYS+ 74 - HN ALA 57 9.70 +/- 0.75 0.012% * 0.4581% (0.99 0.02 0.02) = 0.000% QD LYS+ 65 - HN ALA 57 11.77 +/- 0.72 0.004% * 0.2250% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ALA 57 14.39 +/- 0.42 0.001% * 0.4145% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 121 - HN ALA 57 15.92 +/- 0.15 0.001% * 0.2432% (0.53 0.02 0.02) = 0.000% HB3 LEU 123 - HN ALA 57 18.46 +/- 0.42 0.000% * 0.2990% (0.65 0.02 0.02) = 0.000% HB VAL 83 - HN ALA 57 19.58 +/- 0.84 0.000% * 0.1900% (0.41 0.02 0.02) = 0.000% QD LYS+ 33 - HN ALA 57 23.21 +/- 1.21 0.000% * 0.2990% (0.65 0.02 0.02) = 0.000% QD LYS+ 38 - HN ALA 57 24.51 +/- 3.10 0.000% * 0.1285% (0.28 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 931 (1.26, 7.41, 127.14 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 4.79, residual support = 25.2: QG2 ILE 56 - HN ALA 57 3.36 +/- 0.21 99.739% * 97.2053% (0.87 4.79 25.25) = 99.999% kept QB ALA 91 - HN ALA 57 11.49 +/- 1.90 0.117% * 0.4517% (0.97 0.02 0.02) = 0.001% HG2 LYS+ 74 - HN ALA 57 10.40 +/- 0.91 0.125% * 0.2098% (0.45 0.02 0.02) = 0.000% QG2 THR 39 - HN ALA 57 18.89 +/- 1.00 0.004% * 0.4517% (0.97 0.02 0.02) = 0.000% HG13 ILE 19 - HN ALA 57 18.08 +/- 0.68 0.004% * 0.3215% (0.69 0.02 0.02) = 0.000% QB ALA 34 - HN ALA 57 18.46 +/- 0.54 0.004% * 0.3215% (0.69 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 57 19.33 +/- 0.66 0.003% * 0.1596% (0.34 0.02 0.02) = 0.000% HG LEU 71 - HN ALA 57 20.58 +/- 0.82 0.002% * 0.1924% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ALA 57 22.73 +/- 0.64 0.001% * 0.2278% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ALA 57 27.40 +/- 2.95 0.000% * 0.4587% (0.98 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.01 A, kept. Peak 932 (2.88, 7.68, 113.30 ppm): 5 chemical-shift based assignments, quality = 0.363, support = 3.63, residual support = 59.8: O HB2 ASN 69 - HD21 ASN 69 2.67 +/- 0.43 99.967% * 98.2916% (0.36 3.63 59.85) = 100.000% kept QE LYS+ 66 - HD21 ASN 69 11.75 +/- 1.36 0.024% * 0.6989% (0.47 0.02 0.02) = 0.000% HB3 ASN 35 - HD21 ASN 69 14.66 +/- 2.44 0.009% * 0.4402% (0.30 0.02 0.02) = 0.000% HB2 ASP- 76 - HD21 ASN 69 24.15 +/- 1.28 0.000% * 0.4402% (0.30 0.02 0.02) = 0.000% HB2 ASP- 78 - HD21 ASN 69 28.66 +/- 1.13 0.000% * 0.1291% (0.09 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.01 A, kept. Peak 933 (0.88, 7.68, 113.30 ppm): 6 chemical-shift based assignments, quality = 0.318, support = 4.15, residual support = 26.2: QG1 VAL 70 - HD21 ASN 69 3.33 +/- 1.13 88.758% * 97.4971% (0.32 4.15 26.23) = 99.962% kept QD1 LEU 71 - HD21 ASN 69 7.84 +/- 2.04 10.218% * 0.2831% (0.19 0.02 0.02) = 0.033% QD1 LEU 123 - HD21 ASN 69 9.08 +/- 1.44 0.732% * 0.2831% (0.19 0.02 0.02) = 0.002% HB3 LEU 63 - HD21 ASN 69 10.86 +/- 1.41 0.209% * 0.8299% (0.56 0.02 0.02) = 0.002% QG1 VAL 18 - HD21 ASN 69 12.00 +/- 0.99 0.080% * 0.5700% (0.39 0.02 0.02) = 0.001% QG1 VAL 108 - HD21 ASN 69 20.59 +/- 1.14 0.003% * 0.5368% (0.36 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 2 structures by 0.10 A, kept. Peak 934 (4.37, 7.68, 113.30 ppm): 7 chemical-shift based assignments, quality = 0.406, support = 0.0199, residual support = 0.0199: HA LYS+ 99 - HD21 ASN 69 9.68 +/- 1.44 21.085% * 19.7883% (0.53 0.02 0.02) = 44.161% kept HA LEU 123 - HD21 ASN 69 11.04 +/- 1.51 16.745% * 14.3693% (0.39 0.02 0.02) = 25.467% kept HA LEU 40 - HD21 ASN 69 8.35 +/- 1.55 53.892% * 2.8311% (0.08 0.02 0.02) = 16.148% kept HA ASN 35 - HD21 ASN 69 12.61 +/- 2.70 6.721% * 17.4728% (0.47 0.02 0.02) = 12.429% kept HA PHE 59 - HD21 ASN 69 16.50 +/- 1.45 1.173% * 8.6000% (0.23 0.02 0.02) = 1.068% kept HA ILE 56 - HD21 ASN 69 20.84 +/- 1.34 0.260% * 16.7505% (0.45 0.02 0.02) = 0.461% HA ASP- 113 - HD21 ASN 69 23.61 +/- 1.47 0.124% * 20.1881% (0.54 0.02 0.02) = 0.266% Distance limit 4.73 A violated in 20 structures by 2.70 A, eliminated. Peak unassigned. Peak 935 (3.33, 7.59, 115.08 ppm): 12 chemical-shift based assignments, quality = 0.965, support = 4.28, residual support = 15.5: QB PHE 55 - HN ILE 56 3.01 +/- 0.30 91.829% * 97.6878% (0.97 4.28 15.51) = 99.961% kept HB3 CYS 53 - HN ILE 56 5.05 +/- 0.32 4.594% * 0.4568% (0.97 0.02 0.02) = 0.023% HB2 PHE 59 - HN ILE 56 5.66 +/- 0.18 2.356% * 0.3618% (0.76 0.02 21.21) = 0.009% HD2 ARG+ 54 - HN ILE 56 6.91 +/- 0.51 0.794% * 0.4370% (0.92 0.02 0.02) = 0.004% HD3 PRO 93 - HN ILE 56 7.49 +/- 0.54 0.420% * 0.4723% (1.00 0.02 0.02) = 0.002% HD3 PRO 68 - HN ILE 56 19.83 +/- 0.50 0.001% * 0.4692% (0.99 0.02 0.02) = 0.000% HD3 PRO 93 - HZ2 TRP 87 17.65 +/- 1.12 0.003% * 0.0205% (0.04 0.02 0.02) = 0.000% HB3 CYS 53 - HZ2 TRP 87 19.34 +/- 0.65 0.001% * 0.0198% (0.04 0.02 0.02) = 0.000% QB PHE 55 - HZ2 TRP 87 22.54 +/- 1.38 0.001% * 0.0198% (0.04 0.02 0.02) = 0.000% HB2 PHE 59 - HZ2 TRP 87 22.47 +/- 0.85 0.001% * 0.0157% (0.03 0.02 0.02) = 0.000% HD2 ARG+ 54 - HZ2 TRP 87 26.91 +/- 1.04 0.000% * 0.0190% (0.04 0.02 0.02) = 0.000% HD3 PRO 68 - HZ2 TRP 87 28.84 +/- 0.92 0.000% * 0.0204% (0.04 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.03 A, kept. Peak 936 (1.89, 7.59, 115.08 ppm): 28 chemical-shift based assignments, quality = 0.867, support = 6.0, residual support = 117.1: O HB ILE 56 - HN ILE 56 2.37 +/- 0.09 99.329% * 97.6355% (0.87 6.00 117.09) = 99.999% kept HB3 PRO 58 - HN ILE 56 7.24 +/- 0.18 0.129% * 0.3004% (0.80 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ILE 56 6.03 +/- 0.55 0.506% * 0.0657% (0.18 0.02 0.02) = 0.000% HB2 MET 92 - HN ILE 56 11.12 +/- 0.59 0.010% * 0.3548% (0.95 0.02 0.02) = 0.000% QB LYS+ 106 - HN ILE 56 13.22 +/- 0.59 0.003% * 0.1682% (0.45 0.02 0.02) = 0.000% HB3 GLN 90 - HN ILE 56 15.49 +/- 1.44 0.001% * 0.1280% (0.34 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ILE 56 16.52 +/- 0.42 0.001% * 0.0742% (0.20 0.02 0.02) = 0.000% HB3 GLN 30 - HN ILE 56 21.67 +/- 0.63 0.000% * 0.3743% (1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HZ2 TRP 87 11.32 +/- 0.28 0.009% * 0.0067% (0.02 0.02 0.02) = 0.000% HB2 MET 92 - HZ2 TRP 87 14.79 +/- 3.18 0.004% * 0.0154% (0.04 0.02 0.02) = 0.000% QB LYS+ 81 - HN ILE 56 19.70 +/- 0.62 0.000% * 0.1542% (0.41 0.02 0.02) = 0.000% HB3 GLN 30 - HZ2 TRP 87 16.04 +/- 1.76 0.001% * 0.0162% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ILE 56 27.37 +/- 2.09 0.000% * 0.3620% (0.97 0.02 0.02) = 0.000% QB LYS+ 106 - HZ2 TRP 87 14.70 +/- 1.70 0.002% * 0.0073% (0.02 0.02 0.02) = 0.000% QB LYS+ 33 - HN ILE 56 23.01 +/- 0.62 0.000% * 0.1043% (0.28 0.02 0.02) = 0.000% HB ILE 103 - HN ILE 56 21.46 +/- 0.50 0.000% * 0.0579% (0.15 0.02 0.02) = 0.000% HB3 GLN 90 - HZ2 TRP 87 14.99 +/- 0.37 0.002% * 0.0056% (0.01 0.02 0.02) = 0.000% HG3 PRO 68 - HN ILE 56 22.11 +/- 0.46 0.000% * 0.0508% (0.14 0.02 0.02) = 0.000% HB ILE 56 - HZ2 TRP 87 21.38 +/- 1.16 0.000% * 0.0141% (0.04 0.02 0.02) = 0.000% QB LYS+ 33 - HZ2 TRP 87 18.53 +/- 1.57 0.001% * 0.0045% (0.01 0.02 0.02) = 0.000% HB ILE 103 - HZ2 TRP 87 17.32 +/- 1.90 0.001% * 0.0025% (0.01 0.02 0.02) = 0.000% HB3 LYS+ 38 - HZ2 TRP 87 24.47 +/- 1.29 0.000% * 0.0157% (0.04 0.02 0.02) = 0.000% HG3 MET 11 - HN ILE 56 34.14 +/- 1.62 0.000% * 0.0579% (0.15 0.02 0.02) = 0.000% HB3 ASP- 105 - HZ2 TRP 87 21.67 +/- 1.35 0.000% * 0.0032% (0.01 0.02 0.02) = 0.000% HB3 PRO 58 - HZ2 TRP 87 27.62 +/- 0.73 0.000% * 0.0130% (0.03 0.02 0.02) = 0.000% HG2 ARG+ 54 - HZ2 TRP 87 24.70 +/- 1.22 0.000% * 0.0029% (0.01 0.02 0.02) = 0.000% HG3 PRO 68 - HZ2 TRP 87 30.26 +/- 1.02 0.000% * 0.0022% (0.01 0.02 0.02) = 0.000% HG3 MET 11 - HZ2 TRP 87 34.76 +/- 4.14 0.000% * 0.0025% (0.01 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 937 (1.71, 7.59, 115.08 ppm): 18 chemical-shift based assignments, quality = 0.867, support = 5.17, residual support = 117.1: QG1 ILE 56 - HN ILE 56 4.12 +/- 0.04 98.030% * 98.0276% (0.87 5.17 117.09) = 99.998% kept HB3 MET 92 - HN ILE 56 10.17 +/- 0.79 0.493% * 0.1958% (0.45 0.02 0.02) = 0.001% HD2 LYS+ 111 - HN ILE 56 11.49 +/- 0.57 0.221% * 0.1490% (0.34 0.02 2.28) = 0.000% QD LYS+ 106 - HN ILE 56 14.92 +/- 0.92 0.047% * 0.3498% (0.80 0.02 0.02) = 0.000% HB2 LEU 73 - HN ILE 56 16.26 +/- 0.43 0.026% * 0.2649% (0.61 0.02 0.02) = 0.000% HB ILE 89 - HZ2 TRP 87 9.01 +/- 0.02 0.896% * 0.0065% (0.01 0.02 18.89) = 0.000% HB ILE 89 - HN ILE 56 16.41 +/- 0.80 0.026% * 0.1490% (0.34 0.02 0.02) = 0.000% QD LYS+ 99 - HN ILE 56 21.02 +/- 0.36 0.006% * 0.3648% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN ILE 56 22.39 +/- 0.77 0.004% * 0.3338% (0.76 0.02 0.02) = 0.000% QD LYS+ 106 - HZ2 TRP 87 14.60 +/- 2.38 0.084% * 0.0152% (0.03 0.02 0.02) = 0.000% HB2 LEU 123 - HN ILE 56 18.44 +/- 0.36 0.012% * 0.0674% (0.15 0.02 0.02) = 0.000% HB2 LEU 73 - HZ2 TRP 87 14.25 +/- 1.20 0.067% * 0.0115% (0.03 0.02 0.02) = 0.000% HB3 MET 92 - HZ2 TRP 87 15.45 +/- 2.88 0.065% * 0.0085% (0.02 0.02 0.02) = 0.000% QG1 ILE 56 - HZ2 TRP 87 18.31 +/- 0.86 0.013% * 0.0164% (0.04 0.02 0.02) = 0.000% QD LYS+ 99 - HZ2 TRP 87 22.49 +/- 0.76 0.004% * 0.0158% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 99 - HZ2 TRP 87 22.63 +/- 0.89 0.004% * 0.0145% (0.03 0.02 0.02) = 0.000% HD2 LYS+ 111 - HZ2 TRP 87 25.08 +/- 1.71 0.002% * 0.0065% (0.01 0.02 0.02) = 0.000% HB2 LEU 123 - HZ2 TRP 87 31.07 +/- 0.95 0.001% * 0.0029% (0.01 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.26 A, kept. Peak 938 (1.45, 7.59, 115.08 ppm): 28 chemical-shift based assignments, quality = 0.256, support = 0.85, residual support = 5.71: QB ALA 110 - HN ILE 56 3.98 +/- 0.50 91.100% * 22.7634% (0.20 0.90 6.28) = 90.888% kept HB3 LEU 115 - HN ILE 56 7.00 +/- 0.25 3.702% * 47.5460% (0.92 0.40 0.02) = 7.715% kept HG LEU 115 - HN ILE 56 7.75 +/- 0.58 2.291% * 12.9401% (0.38 0.27 0.02) = 1.299% kept QB ALA 61 - HN ILE 56 7.79 +/- 0.23 1.984% * 0.9624% (0.38 0.02 0.02) = 0.084% QG LYS+ 66 - HN ILE 56 13.48 +/- 0.64 0.081% * 1.8621% (0.73 0.02 0.02) = 0.007% QB ALA 120 - HN ILE 56 14.16 +/- 0.15 0.053% * 0.9624% (0.38 0.02 0.02) = 0.002% HG LEU 73 - HN ILE 56 17.64 +/- 0.51 0.015% * 2.2998% (0.90 0.02 0.02) = 0.002% HG LEU 67 - HN ILE 56 18.41 +/- 1.14 0.013% * 2.1420% (0.84 0.02 0.02) = 0.001% HG LEU 40 - HN ILE 56 19.16 +/- 0.62 0.008% * 2.3672% (0.92 0.02 0.02) = 0.001% HB3 LEU 67 - HN ILE 56 17.90 +/- 0.86 0.013% * 1.3492% (0.53 0.02 0.02) = 0.001% HG LEU 80 - HZ2 TRP 87 9.87 +/- 1.08 0.632% * 0.0248% (0.01 0.02 0.02) = 0.001% HG LEU 80 - HN ILE 56 19.91 +/- 1.52 0.008% * 0.5709% (0.22 0.02 0.02) = 0.000% HG LEU 73 - HZ2 TRP 87 15.44 +/- 1.19 0.036% * 0.0998% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 56 26.31 +/- 1.38 0.001% * 2.4748% (0.97 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 56 19.49 +/- 0.71 0.008% * 0.3957% (0.15 0.02 0.02) = 0.000% HB3 LEU 40 - HN ILE 56 20.78 +/- 0.59 0.005% * 0.5075% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 102 - HZ2 TRP 87 21.54 +/- 1.52 0.005% * 0.1074% (0.04 0.02 0.02) = 0.000% HG LEU 40 - HZ2 TRP 87 21.54 +/- 1.24 0.004% * 0.1027% (0.04 0.02 0.02) = 0.000% QB ALA 110 - HZ2 TRP 87 17.65 +/- 1.06 0.015% * 0.0220% (0.01 0.02 0.02) = 0.000% HB3 LEU 115 - HZ2 TRP 87 23.24 +/- 1.19 0.003% * 0.1027% (0.04 0.02 0.02) = 0.000% QB ALA 61 - HZ2 TRP 87 21.12 +/- 0.58 0.005% * 0.0418% (0.02 0.02 0.02) = 0.000% HG LEU 67 - HZ2 TRP 87 26.21 +/- 0.98 0.001% * 0.0930% (0.04 0.02 0.02) = 0.000% QG LYS+ 66 - HZ2 TRP 87 26.03 +/- 0.78 0.001% * 0.0808% (0.03 0.02 0.02) = 0.000% HB3 LEU 67 - HZ2 TRP 87 25.06 +/- 0.72 0.002% * 0.0586% (0.02 0.02 0.02) = 0.000% HG12 ILE 19 - HZ2 TRP 87 20.93 +/- 1.50 0.006% * 0.0172% (0.01 0.02 0.02) = 0.000% HB3 LEU 40 - HZ2 TRP 87 22.63 +/- 0.82 0.003% * 0.0220% (0.01 0.02 0.02) = 0.000% HG LEU 115 - HZ2 TRP 87 25.63 +/- 1.24 0.002% * 0.0418% (0.02 0.02 0.02) = 0.000% QB ALA 120 - HZ2 TRP 87 25.62 +/- 0.91 0.002% * 0.0418% (0.02 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.07 A, kept. Peak 939 (1.27, 7.59, 115.08 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 6.38, residual support = 117.1: QG2 ILE 56 - HN ILE 56 2.69 +/- 0.17 99.840% * 98.3909% (1.00 6.38 117.09) = 100.000% kept QB ALA 91 - HN ILE 56 10.10 +/- 1.84 0.077% * 0.2238% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN ILE 56 11.10 +/- 0.66 0.022% * 0.0610% (0.20 0.02 0.02) = 0.000% QG2 THR 23 - HZ2 TRP 87 11.34 +/- 2.06 0.038% * 0.0087% (0.03 0.02 0.02) = 0.000% QB ALA 34 - HN ILE 56 19.15 +/- 0.47 0.001% * 0.2915% (0.95 0.02 0.02) = 0.000% QG2 THR 39 - HN ILE 56 19.81 +/- 0.92 0.001% * 0.2238% (0.73 0.02 0.02) = 0.000% QG2 THR 23 - HN ILE 56 19.66 +/- 0.60 0.001% * 0.1994% (0.65 0.02 0.02) = 0.000% QB ALA 91 - HZ2 TRP 87 13.06 +/- 1.14 0.009% * 0.0097% (0.03 0.02 0.02) = 0.000% HG13 ILE 19 - HN ILE 56 19.59 +/- 0.65 0.001% * 0.1157% (0.38 0.02 0.02) = 0.000% QB ALA 34 - HZ2 TRP 87 15.33 +/- 1.08 0.003% * 0.0127% (0.04 0.02 0.02) = 0.000% QG2 ILE 56 - HZ2 TRP 87 16.37 +/- 0.81 0.002% * 0.0134% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ILE 56 28.27 +/- 2.64 0.000% * 0.2915% (0.95 0.02 0.02) = 0.000% HG LEU 71 - HN ILE 56 21.88 +/- 0.87 0.000% * 0.0540% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ILE 56 23.41 +/- 0.54 0.000% * 0.0686% (0.22 0.02 0.02) = 0.000% QG2 THR 39 - HZ2 TRP 87 19.88 +/- 1.17 0.001% * 0.0097% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 74 - HZ2 TRP 87 16.20 +/- 0.87 0.002% * 0.0026% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 38 - HZ2 TRP 87 23.91 +/- 1.62 0.000% * 0.0127% (0.04 0.02 0.02) = 0.000% HG13 ILE 19 - HZ2 TRP 87 20.71 +/- 1.63 0.001% * 0.0050% (0.02 0.02 0.02) = 0.000% HG LEU 71 - HZ2 TRP 87 21.02 +/- 2.13 0.001% * 0.0023% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 99 - HZ2 TRP 87 23.62 +/- 0.91 0.000% * 0.0030% (0.01 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 941 (3.34, 7.87, 121.30 ppm): 12 chemical-shift based assignments, quality = 0.91, support = 5.21, residual support = 55.6: HB3 CYS 53 - HN ARG+ 54 3.92 +/- 0.25 50.120% * 34.3509% (0.94 5.07 29.17) = 59.837% kept HD2 ARG+ 54 - HN ARG+ 54 4.88 +/- 0.31 14.652% * 46.4708% (0.95 6.80 159.41) = 23.665% kept QB PHE 55 - HN ARG+ 54 4.41 +/- 0.18 25.322% * 18.7352% (0.76 3.42 2.43) = 16.488% kept HD3 PRO 93 - HN ARG+ 54 7.26 +/- 0.43 1.323% * 0.1226% (0.85 0.02 0.02) = 0.006% HB2 PHE 59 - HN ASP- 62 5.35 +/- 0.20 7.901% * 0.0135% (0.09 0.02 6.59) = 0.004% HB2 PHE 59 - HN ARG+ 54 9.31 +/- 0.18 0.280% * 0.0719% (0.50 0.02 0.02) = 0.001% QB PHE 55 - HN ASP- 62 10.34 +/- 0.19 0.148% * 0.0205% (0.14 0.02 0.02) = 0.000% HD3 PRO 68 - HN ASP- 62 10.61 +/- 0.51 0.131% * 0.0222% (0.15 0.02 0.02) = 0.000% HB3 CYS 53 - HN ASP- 62 12.25 +/- 1.14 0.066% * 0.0254% (0.18 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN ASP- 62 13.05 +/- 1.26 0.043% * 0.0256% (0.18 0.02 0.02) = 0.000% HD3 PRO 93 - HN ASP- 62 15.58 +/- 0.28 0.013% * 0.0229% (0.16 0.02 0.02) = 0.000% HD3 PRO 68 - HN ARG+ 54 22.83 +/- 0.57 0.001% * 0.1186% (0.82 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.01 A, kept. Peak 944 (2.03, 7.87, 121.30 ppm): 28 chemical-shift based assignments, quality = 0.263, support = 6.43, residual support = 159.4: O HB2 ARG+ 54 - HN ARG+ 54 3.27 +/- 0.39 98.894% * 91.1284% (0.26 6.43 159.41) = 99.998% kept HB ILE 119 - HN ASP- 62 7.74 +/- 0.28 0.662% * 0.1079% (0.10 0.02 0.02) = 0.001% HB2 LYS+ 111 - HN ARG+ 54 13.56 +/- 0.43 0.023% * 0.8158% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HN ASP- 62 10.70 +/- 0.81 0.109% * 0.1384% (0.13 0.02 0.02) = 0.000% HB3 PRO 68 - HN ASP- 62 12.17 +/- 1.23 0.049% * 0.1890% (0.18 0.02 0.02) = 0.000% HB VAL 108 - HN ARG+ 54 14.51 +/- 0.80 0.016% * 0.3475% (0.32 0.02 0.02) = 0.000% QB GLU- 114 - HN ARG+ 54 13.50 +/- 0.44 0.024% * 0.2268% (0.21 0.02 0.02) = 0.000% HB ILE 119 - HN ARG+ 54 16.21 +/- 0.44 0.008% * 0.5768% (0.54 0.02 0.02) = 0.000% QB GLU- 15 - HN ASP- 62 13.49 +/- 0.67 0.024% * 0.1384% (0.13 0.02 0.02) = 0.000% HB2 GLN 17 - HN ARG+ 54 18.25 +/- 0.97 0.004% * 0.7398% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ASP- 62 14.28 +/- 0.31 0.017% * 0.1527% (0.14 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ASP- 62 12.60 +/- 0.37 0.036% * 0.0530% (0.05 0.02 0.02) = 0.000% QB GLU- 114 - HN ASP- 62 12.35 +/- 0.56 0.042% * 0.0424% (0.04 0.02 0.02) = 0.000% HG2 PRO 68 - HN ASP- 62 12.31 +/- 1.08 0.044% * 0.0258% (0.02 0.02 0.02) = 0.000% QB GLU- 15 - HN ARG+ 54 22.40 +/- 0.57 0.001% * 0.7398% (0.69 0.02 0.02) = 0.000% HB ILE 19 - HN ASP- 62 13.78 +/- 0.76 0.022% * 0.0334% (0.03 0.02 0.02) = 0.000% HB3 PRO 68 - HN ARG+ 54 24.07 +/- 1.37 0.001% * 1.0098% (0.94 0.02 0.02) = 0.000% HG3 GLN 30 - HN ARG+ 54 23.83 +/- 0.93 0.001% * 0.8838% (0.82 0.02 0.02) = 0.000% HB VAL 108 - HN ASP- 62 15.90 +/- 0.51 0.009% * 0.0650% (0.06 0.02 0.02) = 0.000% HB2 GLN 30 - HN ASP- 62 17.59 +/- 0.86 0.005% * 0.1079% (0.10 0.02 0.02) = 0.000% HG3 GLN 30 - HN ASP- 62 18.97 +/- 1.10 0.003% * 0.1654% (0.15 0.02 0.02) = 0.000% HB2 GLN 30 - HN ARG+ 54 23.30 +/- 0.73 0.001% * 0.5768% (0.54 0.02 0.02) = 0.000% HB ILE 19 - HN ARG+ 54 19.49 +/- 0.41 0.003% * 0.1784% (0.17 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ARG+ 54 26.42 +/- 0.71 0.000% * 0.5360% (0.50 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ASP- 62 22.18 +/- 0.49 0.001% * 0.1233% (0.11 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ARG+ 54 30.46 +/- 0.32 0.000% * 0.6591% (0.61 0.02 0.02) = 0.000% HG2 PRO 68 - HN ARG+ 54 24.39 +/- 0.89 0.001% * 0.1379% (0.13 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ASP- 62 25.90 +/- 0.70 0.000% * 0.1003% (0.09 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.17 A, kept. Peak 945 (1.86, 7.87, 121.30 ppm): 26 chemical-shift based assignments, quality = 0.937, support = 6.38, residual support = 159.4: HG2 ARG+ 54 - HN ARG+ 54 3.22 +/- 0.36 89.396% * 96.8994% (0.94 6.38 159.41) = 99.986% kept HB ILE 56 - HN ARG+ 54 5.61 +/- 0.33 3.963% * 0.1492% (0.46 0.02 0.02) = 0.007% HB3 PRO 52 - HN ARG+ 54 5.13 +/- 0.21 6.233% * 0.0946% (0.29 0.02 0.02) = 0.007% HB3 GLN 90 - HN ARG+ 54 13.57 +/- 1.81 0.026% * 0.2959% (0.91 0.02 0.02) = 0.000% HB ILE 56 - HN ASP- 62 9.94 +/- 0.25 0.120% * 0.0279% (0.09 0.02 0.02) = 0.000% HG LEU 123 - HN ASP- 62 9.81 +/- 0.70 0.133% * 0.0177% (0.05 0.02 0.02) = 0.000% QB LYS+ 106 - HN ARG+ 54 15.68 +/- 0.45 0.008% * 0.2750% (0.85 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ASP- 62 12.93 +/- 0.55 0.026% * 0.0569% (0.18 0.02 0.02) = 0.000% HG3 PRO 68 - HN ASP- 62 12.88 +/- 0.35 0.025% * 0.0554% (0.17 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ASP- 62 13.60 +/- 0.76 0.018% * 0.0572% (0.18 0.02 0.02) = 0.000% QB LYS+ 81 - HN ARG+ 54 18.04 +/- 0.61 0.003% * 0.2830% (0.87 0.02 0.02) = 0.000% QB LYS+ 106 - HN ASP- 62 13.85 +/- 0.46 0.016% * 0.0515% (0.16 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ARG+ 54 20.02 +/- 0.39 0.002% * 0.3059% (0.94 0.02 0.02) = 0.000% HB3 PRO 52 - HN ASP- 62 14.53 +/- 0.98 0.013% * 0.0177% (0.05 0.02 0.02) = 0.000% QB LYS+ 33 - HN ASP- 62 18.03 +/- 0.90 0.003% * 0.0569% (0.18 0.02 0.02) = 0.000% HB ILE 103 - HN ARG+ 54 24.23 +/- 0.39 0.001% * 0.3005% (0.93 0.02 0.02) = 0.000% QB LYS+ 33 - HN ARG+ 54 24.51 +/- 0.53 0.001% * 0.3039% (0.94 0.02 0.02) = 0.000% HG3 PRO 68 - HN ARG+ 54 25.03 +/- 0.39 0.000% * 0.2959% (0.91 0.02 0.02) = 0.000% HG LEU 123 - HN ARG+ 54 20.78 +/- 0.67 0.001% * 0.0946% (0.29 0.02 0.02) = 0.000% HB ILE 103 - HN ASP- 62 19.85 +/- 0.41 0.002% * 0.0562% (0.17 0.02 0.02) = 0.000% HB3 GLN 30 - HN ARG+ 54 22.90 +/- 0.57 0.001% * 0.0607% (0.19 0.02 0.02) = 0.000% HB3 GLN 90 - HN ASP- 62 22.97 +/- 0.97 0.001% * 0.0554% (0.17 0.02 0.02) = 0.000% HB3 GLN 30 - HN ASP- 62 17.88 +/- 0.82 0.004% * 0.0114% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ASP- 62 20.93 +/- 2.51 0.002% * 0.0196% (0.06 0.02 0.02) = 0.000% QB LYS+ 81 - HN ASP- 62 23.40 +/- 0.60 0.001% * 0.0530% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ARG+ 54 30.10 +/- 2.19 0.000% * 0.1046% (0.32 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.04 A, kept. Peak 946 (1.42, 7.87, 121.30 ppm): 24 chemical-shift based assignments, quality = 0.163, support = 2.79, residual support = 8.32: QB ALA 61 - HN ASP- 62 2.75 +/- 0.17 96.341% * 72.1179% (0.16 2.79 8.32) = 99.923% kept QB ALA 110 - HN ARG+ 54 5.69 +/- 0.36 1.485% * 2.9948% (0.95 0.02 0.02) = 0.064% QG LYS+ 66 - HN ASP- 62 5.43 +/- 0.62 1.971% * 0.3399% (0.11 0.02 0.02) = 0.010% QB ALA 61 - HN ARG+ 54 9.50 +/- 0.51 0.059% * 2.7645% (0.87 0.02 0.02) = 0.002% HB3 LEU 67 - HN ASP- 62 9.60 +/- 0.81 0.061% * 0.4487% (0.14 0.02 0.02) = 0.000% QB ALA 110 - HN ASP- 62 10.80 +/- 0.41 0.029% * 0.5604% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ARG+ 54 13.51 +/- 0.48 0.007% * 1.4577% (0.46 0.02 0.02) = 0.000% QG LYS+ 66 - HN ARG+ 54 16.34 +/- 0.68 0.002% * 1.8164% (0.57 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ASP- 62 12.24 +/- 0.74 0.015% * 0.2728% (0.09 0.02 0.02) = 0.000% HB2 LEU 80 - HN ARG+ 54 17.13 +/- 1.07 0.002% * 2.0572% (0.65 0.02 0.02) = 0.000% HG12 ILE 19 - HN ASP- 62 14.19 +/- 0.72 0.006% * 0.5554% (0.18 0.02 0.02) = 0.000% HG LEU 80 - HN ARG+ 54 19.24 +/- 1.44 0.001% * 2.9882% (0.94 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ASP- 62 13.84 +/- 0.77 0.007% * 0.2948% (0.09 0.02 0.02) = 0.000% HG12 ILE 19 - HN ARG+ 54 20.62 +/- 0.55 0.001% * 2.9683% (0.94 0.02 0.02) = 0.000% HG LEU 73 - HN ASP- 62 14.05 +/- 0.70 0.006% * 0.2304% (0.07 0.02 0.02) = 0.000% HB3 LEU 67 - HN ARG+ 54 20.86 +/- 1.00 0.001% * 2.3980% (0.76 0.02 0.02) = 0.000% HG LEU 73 - HN ARG+ 54 19.25 +/- 0.56 0.001% * 1.2312% (0.39 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ARG+ 54 20.94 +/- 0.59 0.001% * 1.5756% (0.50 0.02 0.02) = 0.000% QB LEU 98 - HN ASP- 62 15.87 +/- 0.36 0.003% * 0.1397% (0.04 0.02 0.02) = 0.000% QB LEU 98 - HN ARG+ 54 21.07 +/- 0.39 0.000% * 0.7468% (0.24 0.02 0.02) = 0.000% HG LEU 80 - HN ASP- 62 21.68 +/- 1.57 0.000% * 0.5591% (0.18 0.02 0.02) = 0.000% HB2 LEU 80 - HN ASP- 62 20.48 +/- 1.03 0.001% * 0.3849% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ARG+ 54 29.26 +/- 1.23 0.000% * 0.9243% (0.29 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ASP- 62 22.66 +/- 1.24 0.000% * 0.1730% (0.05 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 947 (3.96, 9.57, 121.38 ppm): 12 chemical-shift based assignments, quality = 0.379, support = 3.61, residual support = 14.5: HD2 PRO 52 - HN GLY 51 2.26 +/- 0.29 75.484% * 45.4959% (0.34 3.84 16.22) = 73.761% kept O HA2 GLY 51 - HN GLY 51 2.78 +/- 0.13 24.402% * 50.0622% (0.49 2.96 9.55) = 26.238% kept QB SER 48 - HN GLY 51 7.19 +/- 0.87 0.109% * 0.5305% (0.76 0.02 0.02) = 0.001% HB THR 94 - HN GLY 51 12.58 +/- 0.61 0.003% * 0.4491% (0.65 0.02 0.02) = 0.000% QB SER 85 - HN GLY 51 17.06 +/- 0.77 0.000% * 0.6699% (0.97 0.02 0.02) = 0.000% HA ALA 88 - HN GLY 51 15.86 +/- 1.15 0.001% * 0.1216% (0.18 0.02 0.02) = 0.000% HA LYS+ 65 - HN GLY 51 22.55 +/- 0.98 0.000% * 0.6408% (0.92 0.02 0.02) = 0.000% QB SER 117 - HN GLY 51 18.98 +/- 0.67 0.000% * 0.1731% (0.25 0.02 0.02) = 0.000% HA ALA 120 - HN GLY 51 24.72 +/- 0.44 0.000% * 0.6566% (0.95 0.02 0.02) = 0.000% HA2 GLY 16 - HN GLY 51 25.72 +/- 1.02 0.000% * 0.6699% (0.97 0.02 0.02) = 0.000% HA LYS+ 121 - HN GLY 51 26.06 +/- 0.55 0.000% * 0.3930% (0.57 0.02 0.02) = 0.000% HA GLN 32 - HN GLY 51 30.61 +/- 0.93 0.000% * 0.1374% (0.20 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 948 (2.79, 6.60, 121.96 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 1.42, residual support = 6.69: O QB CYS 50 - HN CYS 50 2.58 +/- 0.27 99.794% * 96.0182% (0.69 1.42 6.69) = 99.997% kept HB3 ASP- 78 - HN CYS 50 7.76 +/- 0.61 0.165% * 1.6429% (0.84 0.02 0.02) = 0.003% QE LYS+ 74 - HN CYS 50 10.43 +/- 1.37 0.041% * 1.4283% (0.73 0.02 0.02) = 0.001% HB3 HIS 122 - HN CYS 50 24.21 +/- 0.68 0.000% * 0.3035% (0.15 0.02 0.02) = 0.000% HB3 ASN 69 - HN CYS 50 29.53 +/- 0.49 0.000% * 0.6071% (0.31 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 949 (0.39, 6.60, 121.96 ppm): 4 chemical-shift based assignments, quality = 0.566, support = 2.22, residual support = 10.4: QB ALA 47 - HN CYS 50 2.45 +/- 0.47 99.990% * 97.8943% (0.57 2.22 10.35) = 100.000% kept QB ALA 64 - HN CYS 50 15.35 +/- 0.72 0.003% * 1.1329% (0.73 0.02 0.02) = 0.000% QG1 VAL 42 - HN CYS 50 14.70 +/- 0.54 0.003% * 0.6995% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN CYS 50 14.61 +/- 0.67 0.004% * 0.2732% (0.18 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 950 (3.96, 6.63, 116.57 ppm): 12 chemical-shift based assignments, quality = 0.412, support = 3.92, residual support = 14.4: QB SER 48 - HN TRP 49 3.01 +/- 0.28 69.991% * 64.4062% (0.45 3.94 14.45) = 83.966% kept O HA SER 48 - HN TRP 49 3.54 +/- 0.05 27.515% * 31.2487% (0.22 3.85 14.45) = 16.016% kept HD2 PRO 52 - HN TRP 49 5.99 +/- 0.92 1.863% * 0.4719% (0.65 0.02 0.02) = 0.016% HA2 GLY 51 - HN TRP 49 6.75 +/- 0.49 0.594% * 0.1624% (0.22 0.02 0.02) = 0.002% QB SER 85 - HN TRP 49 13.36 +/- 0.54 0.010% * 0.7040% (0.97 0.02 0.02) = 0.000% HA ALA 88 - HN TRP 49 12.56 +/- 0.43 0.014% * 0.2999% (0.41 0.02 0.02) = 0.000% HB THR 94 - HN TRP 49 12.66 +/- 0.27 0.013% * 0.2488% (0.34 0.02 0.02) = 0.000% HA LYS+ 65 - HN TRP 49 23.58 +/- 0.77 0.000% * 0.7230% (0.99 0.02 0.02) = 0.000% HA2 GLY 16 - HN TRP 49 25.92 +/- 0.74 0.000% * 0.7040% (0.97 0.02 0.02) = 0.000% HA ALA 120 - HN TRP 49 27.37 +/- 0.34 0.000% * 0.5011% (0.69 0.02 0.02) = 0.000% HA GLN 32 - HN TRP 49 28.87 +/- 0.52 0.000% * 0.3271% (0.45 0.02 0.02) = 0.000% HA LYS+ 121 - HN TRP 49 28.43 +/- 0.27 0.000% * 0.2028% (0.28 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 952 (3.15, 6.63, 116.57 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 4.02, residual support = 76.7: O HB3 TRP 49 - HN TRP 49 3.22 +/- 0.16 99.995% * 99.4833% (0.80 4.02 76.75) = 100.000% kept HB3 PHE 59 - HN TRP 49 16.90 +/- 0.39 0.005% * 0.5167% (0.84 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 954 (3.96, 9.44, 119.76 ppm): 12 chemical-shift based assignments, quality = 0.42, support = 2.61, residual support = 9.75: O QB SER 48 - HN SER 48 2.25 +/- 0.14 77.632% * 62.5678% (0.45 2.61 9.75) = 87.549% kept O HA SER 48 - HN SER 48 2.79 +/- 0.04 22.231% * 31.0702% (0.22 2.61 9.75) = 12.450% kept HD2 PRO 52 - HN SER 48 7.45 +/- 1.02 0.099% * 0.6910% (0.65 0.02 0.02) = 0.001% HA2 GLY 51 - HN SER 48 8.76 +/- 0.29 0.024% * 0.2378% (0.22 0.02 0.02) = 0.000% QB SER 85 - HN SER 48 11.73 +/- 0.56 0.004% * 1.0308% (0.97 0.02 0.02) = 0.000% HA ALA 88 - HN SER 48 11.24 +/- 0.86 0.006% * 0.4391% (0.41 0.02 0.02) = 0.000% HB THR 94 - HN SER 48 11.77 +/- 0.55 0.004% * 0.3643% (0.34 0.02 0.02) = 0.000% HA LYS+ 65 - HN SER 48 22.92 +/- 0.63 0.000% * 1.0586% (0.99 0.02 0.02) = 0.000% HA2 GLY 16 - HN SER 48 24.87 +/- 0.76 0.000% * 1.0308% (0.97 0.02 0.02) = 0.000% HA ALA 120 - HN SER 48 27.23 +/- 0.51 0.000% * 0.7337% (0.69 0.02 0.02) = 0.000% HA GLN 32 - HN SER 48 26.77 +/- 0.57 0.000% * 0.4789% (0.45 0.02 0.02) = 0.000% HA LYS+ 121 - HN SER 48 28.08 +/- 0.38 0.000% * 0.2970% (0.28 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 955 (0.38, 9.44, 119.76 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 4.08, residual support = 6.13: QB ALA 47 - HN SER 48 2.67 +/- 0.09 99.993% * 99.1194% (0.90 4.08 6.13) = 100.000% kept QG1 VAL 42 - HN SER 48 15.00 +/- 0.42 0.003% * 0.4341% (0.80 0.02 0.02) = 0.000% QB ALA 64 - HN SER 48 15.96 +/- 0.51 0.002% * 0.2035% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN SER 48 17.61 +/- 0.70 0.001% * 0.2430% (0.45 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 957 (3.40, 7.01, 120.97 ppm): 2 chemical-shift based assignments, quality = 0.829, support = 0.02, residual support = 0.02: HB2 PHE 60 - HN ALA 47 10.16 +/- 0.75 90.650% * 52.2208% (0.84 0.02 0.02) = 91.377% kept HB2 TRP 87 - HN ALA 47 14.99 +/- 0.33 9.350% * 47.7792% (0.76 0.02 0.02) = 8.623% kept Distance limit 4.10 A violated in 20 structures by 5.89 A, eliminated. Peak unassigned. Peak 958 (2.79, 7.01, 120.97 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 2.58, residual support = 10.4: QB CYS 50 - HN ALA 47 2.48 +/- 0.57 99.214% * 98.1555% (0.97 2.58 10.35) = 99.995% kept QE LYS+ 74 - HN ALA 47 7.72 +/- 1.53 0.568% * 0.7738% (0.98 0.02 0.02) = 0.005% HB3 ASP- 78 - HN ALA 47 7.63 +/- 0.68 0.212% * 0.3843% (0.49 0.02 0.02) = 0.001% HB2 PHE 72 - HN ALA 47 14.96 +/- 0.93 0.006% * 0.1758% (0.22 0.02 0.02) = 0.000% HB3 ASN 69 - HN ALA 47 26.51 +/- 0.44 0.000% * 0.5107% (0.65 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 959 (0.74, 7.01, 120.97 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 3.2, residual support = 12.6: QG2 THR 46 - HN ALA 47 3.46 +/- 0.41 99.780% * 97.5681% (0.97 3.20 12.64) = 99.999% kept QG2 VAL 18 - HN ALA 47 10.61 +/- 0.57 0.138% * 0.5662% (0.90 0.02 0.02) = 0.001% QG1 VAL 43 - HN ALA 47 12.33 +/- 0.27 0.058% * 0.4337% (0.69 0.02 0.02) = 0.000% QD1 ILE 19 - HN ALA 47 15.81 +/- 0.33 0.013% * 0.5973% (0.95 0.02 0.02) = 0.000% QG1 VAL 41 - HN ALA 47 17.30 +/- 0.43 0.008% * 0.3073% (0.49 0.02 0.02) = 0.000% QD2 LEU 104 - HN ALA 47 20.30 +/- 0.54 0.003% * 0.5274% (0.84 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 960 (0.39, 7.01, 120.97 ppm): 4 chemical-shift based assignments, quality = 0.566, support = 2.36, residual support = 9.98: O QB ALA 47 - HN ALA 47 2.35 +/- 0.09 99.988% * 98.0228% (0.57 2.36 9.98) = 100.000% kept QG1 VAL 42 - HN ALA 47 11.89 +/- 0.45 0.006% * 0.6568% (0.45 0.02 0.02) = 0.000% QB ALA 64 - HN ALA 47 13.12 +/- 0.65 0.003% * 1.0638% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN ALA 47 13.74 +/- 0.63 0.003% * 0.2566% (0.18 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 961 (3.47, 8.46, 117.19 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 3.25, residual support = 34.5: O HB THR 46 - HN THR 46 2.99 +/- 0.30 99.956% * 96.2186% (0.25 3.25 34.52) = 100.000% kept HB2 HIS 22 - HN THR 46 11.49 +/- 0.63 0.036% * 0.8102% (0.34 0.02 0.02) = 0.000% HA LYS+ 112 - HN THR 46 15.44 +/- 0.56 0.007% * 1.8151% (0.76 0.02 0.02) = 0.000% HB2 HIS 122 - HN THR 46 19.91 +/- 0.64 0.001% * 1.1561% (0.49 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 962 (1.32, 8.46, 117.19 ppm): 9 chemical-shift based assignments, quality = 0.606, support = 3.6, residual support = 12.0: QG2 THR 77 - HN THR 46 3.29 +/- 0.21 96.854% * 95.6483% (0.61 3.60 12.01) = 99.993% kept HB3 ASP- 44 - HN THR 46 6.12 +/- 0.46 2.843% * 0.1952% (0.22 0.02 0.02) = 0.006% HB3 LEU 80 - HN THR 46 9.33 +/- 0.98 0.213% * 0.3605% (0.41 0.02 0.02) = 0.001% QB ALA 88 - HN THR 46 12.02 +/- 0.29 0.042% * 0.8294% (0.95 0.02 0.02) = 0.000% HB2 LEU 63 - HN THR 46 12.71 +/- 0.41 0.032% * 0.2706% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN THR 46 16.08 +/- 0.67 0.007% * 0.5672% (0.65 0.02 0.02) = 0.000% HB2 LEU 31 - HN THR 46 16.60 +/- 0.35 0.006% * 0.4964% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN THR 46 22.37 +/- 0.41 0.001% * 0.7863% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN THR 46 24.30 +/- 1.53 0.001% * 0.8461% (0.97 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 963 (1.03, 8.46, 117.19 ppm): 4 chemical-shift based assignments, quality = 0.95, support = 0.02, residual support = 0.02: QG2 VAL 108 - HN THR 46 9.98 +/- 1.12 75.609% * 32.0586% (0.99 0.02 0.02) = 81.439% kept QD1 ILE 119 - HN THR 46 13.04 +/- 0.38 16.630% * 25.8997% (0.80 0.02 0.02) = 14.471% kept HB2 LEU 104 - HN THR 46 18.58 +/- 0.30 2.005% * 32.0586% (0.99 0.02 0.02) = 2.159% kept HG3 LYS+ 112 - HN THR 46 15.77 +/- 1.11 5.757% * 9.9831% (0.31 0.02 0.02) = 1.931% kept Distance limit 4.53 A violated in 20 structures by 4.95 A, eliminated. Peak unassigned. Peak 964 (0.75, 8.46, 117.19 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 3.39, residual support = 34.5: QG2 THR 46 - HN THR 46 2.30 +/- 0.30 99.835% * 97.3998% (0.97 3.39 34.52) = 99.999% kept QG2 VAL 18 - HN THR 46 8.55 +/- 0.59 0.053% * 0.5949% (1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HN THR 46 8.86 +/- 0.35 0.039% * 0.5640% (0.95 0.02 0.02) = 0.000% QD2 LEU 73 - HN THR 46 9.14 +/- 1.31 0.063% * 0.0920% (0.15 0.02 0.02) = 0.000% QD1 ILE 19 - HN THR 46 12.73 +/- 0.39 0.004% * 0.4095% (0.69 0.02 0.02) = 0.000% QG1 VAL 41 - HN THR 46 13.91 +/- 0.44 0.003% * 0.4774% (0.80 0.02 0.02) = 0.000% HG LEU 31 - HN THR 46 14.55 +/- 0.49 0.002% * 0.1487% (0.25 0.02 0.02) = 0.000% QD2 LEU 104 - HN THR 46 17.74 +/- 0.58 0.001% * 0.3137% (0.53 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 965 (0.45, 8.46, 117.19 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 1.66, residual support = 1.87: QG1 VAL 75 - HN THR 46 3.86 +/- 0.58 99.827% * 99.0129% (0.92 1.66 1.87) = 99.998% kept QD1 LEU 115 - HN THR 46 11.58 +/- 0.42 0.173% * 0.9871% (0.76 0.02 0.02) = 0.002% Distance limit 4.37 A violated in 0 structures by 0.03 A, kept. Peak 966 (3.96, 8.74, 125.75 ppm): 12 chemical-shift based assignments, quality = 0.647, support = 3.3, residual support = 27.2: HB THR 94 - HN PHE 45 4.19 +/- 0.17 99.021% * 94.1909% (0.65 3.30 27.21) = 99.995% kept QB SER 48 - HN PHE 45 11.56 +/- 0.25 0.233% * 0.6747% (0.76 0.02 0.02) = 0.002% HD2 PRO 52 - HN PHE 45 10.58 +/- 0.59 0.413% * 0.3012% (0.34 0.02 0.02) = 0.001% HA2 GLY 51 - HN PHE 45 13.52 +/- 0.36 0.091% * 0.4297% (0.49 0.02 0.02) = 0.000% QB SER 85 - HN PHE 45 15.22 +/- 0.30 0.043% * 0.8520% (0.97 0.02 0.02) = 0.000% HA LYS+ 65 - HN PHE 45 16.51 +/- 0.64 0.028% * 0.8150% (0.92 0.02 0.02) = 0.000% QB SER 117 - HN PHE 45 14.38 +/- 0.41 0.063% * 0.2201% (0.25 0.02 0.02) = 0.000% HA ALA 120 - HN PHE 45 18.45 +/- 0.38 0.014% * 0.8352% (0.95 0.02 0.02) = 0.000% HA2 GLY 16 - HN PHE 45 18.65 +/- 0.52 0.013% * 0.8520% (0.97 0.02 0.02) = 0.000% HA ALA 88 - HN PHE 45 14.72 +/- 0.25 0.054% * 0.1546% (0.18 0.02 0.02) = 0.000% HA LYS+ 121 - HN PHE 45 18.31 +/- 0.28 0.015% * 0.4998% (0.57 0.02 0.02) = 0.000% HA GLN 32 - HN PHE 45 19.27 +/- 0.70 0.011% * 0.1747% (0.20 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 967 (3.06, 8.74, 125.75 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 3.68, residual support = 77.4: O HB2 PHE 45 - HN PHE 45 2.40 +/- 0.05 99.979% * 99.2225% (0.99 3.68 77.36) = 100.000% kept HB2 CYS 21 - HN PHE 45 10.39 +/- 0.85 0.017% * 0.2440% (0.45 0.02 0.02) = 0.000% QE LYS+ 111 - HN PHE 45 13.20 +/- 0.65 0.004% * 0.5335% (0.98 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 968 (2.43, 8.74, 125.75 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 4.01, residual support = 77.4: O HB3 PHE 45 - HN PHE 45 3.60 +/- 0.03 98.863% * 98.0728% (0.87 4.01 77.36) = 99.997% kept HB VAL 107 - HN PHE 45 7.78 +/- 0.29 0.994% * 0.2530% (0.45 0.02 0.02) = 0.003% QE LYS+ 112 - HN PHE 45 11.90 +/- 0.73 0.083% * 0.4895% (0.87 0.02 0.02) = 0.000% HB3 ASP- 86 - HN PHE 45 15.00 +/- 0.51 0.019% * 0.4519% (0.80 0.02 0.02) = 0.000% HB3 ASP- 62 - HN PHE 45 13.50 +/- 0.79 0.038% * 0.2118% (0.38 0.02 0.02) = 0.000% HG2 GLU- 29 - HN PHE 45 19.93 +/- 0.70 0.004% * 0.5209% (0.92 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 969 (1.33, 8.74, 125.75 ppm): 13 chemical-shift based assignments, quality = 0.482, support = 3.5, residual support = 13.4: HB3 ASP- 44 - HN PHE 45 3.35 +/- 0.27 88.807% * 64.8399% (0.49 3.53 13.50) = 97.087% kept QG2 THR 77 - HN PHE 45 5.39 +/- 0.10 5.714% * 30.1083% (0.31 2.58 8.42) = 2.901% kept HB3 PRO 93 - HN PHE 45 5.90 +/- 0.98 5.039% * 0.1165% (0.15 0.02 0.02) = 0.010% HB2 LEU 63 - HN PHE 45 10.14 +/- 0.48 0.128% * 0.4578% (0.61 0.02 0.02) = 0.001% HB3 LEU 80 - HN PHE 45 11.85 +/- 0.85 0.055% * 0.5481% (0.73 0.02 0.02) = 0.001% HG2 LYS+ 111 - HN PHE 45 12.82 +/- 0.54 0.030% * 0.6968% (0.92 0.02 0.02) = 0.000% QB ALA 84 - HN PHE 45 10.19 +/- 0.25 0.126% * 0.1322% (0.18 0.02 0.02) = 0.000% QB ALA 88 - HN PHE 45 13.10 +/- 0.31 0.027% * 0.5185% (0.69 0.02 0.02) = 0.000% HG LEU 98 - HN PHE 45 11.62 +/- 0.91 0.058% * 0.1882% (0.25 0.02 0.02) = 0.000% HB2 LEU 31 - HN PHE 45 15.52 +/- 0.57 0.010% * 0.6547% (0.87 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN PHE 45 18.88 +/- 0.38 0.003% * 0.7531% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN PHE 45 21.93 +/- 1.25 0.001% * 0.7284% (0.97 0.02 0.02) = 0.000% QB ALA 124 - HN PHE 45 19.07 +/- 0.61 0.003% * 0.2575% (0.34 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 970 (0.08, 8.74, 125.75 ppm): 3 chemical-shift based assignments, quality = 0.871, support = 0.02, residual support = 2.69: QD1 ILE 89 - HN PHE 45 7.55 +/- 0.19 57.419% * 30.6068% (0.80 0.02 3.79) = 53.254% kept QG2 VAL 83 - HN PHE 45 8.32 +/- 0.44 33.062% * 37.4664% (0.98 0.02 1.78) = 37.537% kept QD2 LEU 31 - HN PHE 45 10.28 +/- 0.56 9.519% * 31.9268% (0.84 0.02 0.02) = 9.209% kept Distance limit 4.24 A violated in 20 structures by 2.63 A, eliminated. Peak unassigned. Peak 971 (2.42, 8.46, 117.19 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 4.1, residual support = 12.5: HB3 PHE 45 - HN THR 46 3.35 +/- 0.19 99.882% * 98.4421% (1.00 4.10 12.49) = 100.000% kept HB VAL 107 - HN THR 46 11.86 +/- 0.42 0.054% * 0.3852% (0.80 0.02 0.02) = 0.000% QE LYS+ 112 - HN THR 46 13.45 +/- 0.98 0.027% * 0.4800% (1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HN THR 46 13.93 +/- 0.52 0.021% * 0.2157% (0.45 0.02 0.02) = 0.000% HG2 GLU- 29 - HN THR 46 19.47 +/- 0.71 0.003% * 0.2918% (0.61 0.02 0.02) = 0.000% HB3 ASP- 62 - HN THR 46 15.61 +/- 0.83 0.010% * 0.0651% (0.14 0.02 0.02) = 0.000% QG GLN 32 - HN THR 46 19.08 +/- 1.04 0.003% * 0.1200% (0.25 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 973 (6.59, 8.09, 110.83 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 0.75, residual support = 8.2: HN CYS 50 - HN CYS 53 5.09 +/- 0.18 99.951% * 77.1198% (0.87 1.00 0.75 8.20) = 99.985% kept T HN VAL 83 - HN CYS 53 18.21 +/- 0.73 0.049% * 22.8802% (0.97 10.00 0.02 0.02) = 0.015% Distance limit 4.65 A violated in 5 structures by 0.44 A, kept. Peak 974 (4.53, 8.09, 110.83 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 7.17, residual support = 51.6: O HA PRO 52 - HN CYS 53 3.46 +/- 0.03 99.883% * 99.5430% (0.61 7.17 51.63) = 99.999% kept HA LYS+ 111 - HN CYS 53 10.79 +/- 0.63 0.117% * 0.4570% (1.00 0.02 0.02) = 0.001% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 975 (4.16, 8.09, 110.83 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 4.79, residual support = 43.5: O HA CYS 53 - HN CYS 53 2.76 +/- 0.05 99.995% * 98.7731% (0.90 4.79 43.48) = 100.000% kept HA GLU- 114 - HN CYS 53 15.73 +/- 0.49 0.003% * 0.1892% (0.41 0.02 0.02) = 0.000% HA ILE 19 - HN CYS 53 18.74 +/- 0.54 0.001% * 0.2978% (0.65 0.02 0.02) = 0.000% HA THR 26 - HN CYS 53 24.66 +/- 0.60 0.000% * 0.3518% (0.76 0.02 0.02) = 0.000% HA GLU- 25 - HN CYS 53 24.80 +/- 0.67 0.000% * 0.1892% (0.41 0.02 0.02) = 0.000% HA1 GLY 101 - HN CYS 53 25.71 +/- 1.27 0.000% * 0.1280% (0.28 0.02 0.02) = 0.000% HA ALA 34 - HN CYS 53 26.23 +/- 0.64 0.000% * 0.0710% (0.15 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 976 (3.96, 8.09, 110.83 ppm): 12 chemical-shift based assignments, quality = 0.343, support = 7.15, residual support = 50.9: HD2 PRO 52 - HN CYS 53 2.28 +/- 0.03 97.979% * 57.7059% (0.34 7.20 51.63) = 98.646% kept HA2 GLY 51 - HN CYS 53 4.40 +/- 0.16 1.975% * 39.2863% (0.49 3.43 0.02) = 1.354% kept QB SER 48 - HN CYS 53 8.79 +/- 0.37 0.031% * 0.3592% (0.76 0.02 0.02) = 0.000% HB THR 94 - HN CYS 53 10.30 +/- 0.68 0.012% * 0.3041% (0.65 0.02 0.02) = 0.000% QB SER 85 - HN CYS 53 17.76 +/- 0.65 0.000% * 0.4536% (0.97 0.02 0.02) = 0.000% HA LYS+ 65 - HN CYS 53 19.61 +/- 0.67 0.000% * 0.4339% (0.92 0.02 0.02) = 0.000% QB SER 117 - HN CYS 53 15.96 +/- 0.48 0.001% * 0.1172% (0.25 0.02 0.02) = 0.000% HA ALA 120 - HN CYS 53 21.17 +/- 0.31 0.000% * 0.4446% (0.95 0.02 0.02) = 0.000% HA ALA 88 - HN CYS 53 16.62 +/- 1.07 0.001% * 0.0823% (0.18 0.02 0.02) = 0.000% HA2 GLY 16 - HN CYS 53 23.02 +/- 0.85 0.000% * 0.4536% (0.97 0.02 0.02) = 0.000% HA LYS+ 121 - HN CYS 53 22.49 +/- 0.33 0.000% * 0.2661% (0.57 0.02 0.02) = 0.000% HA GLN 32 - HN CYS 53 28.30 +/- 0.67 0.000% * 0.0930% (0.20 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 977 (3.82, 8.09, 110.83 ppm): 6 chemical-shift based assignments, quality = 0.936, support = 5.04, residual support = 44.4: O HB2 CYS 53 - HN CYS 53 2.65 +/- 0.35 85.406% * 57.9642% (0.98 4.92 43.48) = 89.211% kept HD3 PRO 52 - HN CYS 53 3.66 +/- 0.01 14.440% * 41.4620% (0.57 6.09 51.63) = 10.789% kept HD2 PRO 58 - HN CYS 53 7.89 +/- 0.38 0.153% * 0.1556% (0.65 0.02 0.02) = 0.000% HA VAL 83 - HN CYS 53 18.70 +/- 0.99 0.001% * 0.1361% (0.57 0.02 0.02) = 0.000% HA GLN 30 - HN CYS 53 25.03 +/- 0.73 0.000% * 0.1556% (0.65 0.02 0.02) = 0.000% HA GLU- 100 - HN CYS 53 27.86 +/- 0.64 0.000% * 0.1265% (0.53 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 978 (3.33, 8.09, 110.83 ppm): 6 chemical-shift based assignments, quality = 0.958, support = 5.61, residual support = 42.7: O HB3 CYS 53 - HN CYS 53 2.69 +/- 0.58 91.744% * 68.0236% (0.97 5.70 43.48) = 98.189% kept HD3 PRO 93 - HN CYS 53 4.84 +/- 0.34 5.168% * 12.7049% (1.00 1.03 0.02) = 1.033% kept QB PHE 55 - HN CYS 53 5.43 +/- 0.37 2.654% * 18.6095% (0.97 1.56 0.02) = 0.777% HD2 ARG+ 54 - HN CYS 53 7.37 +/- 0.35 0.364% * 0.2281% (0.92 0.02 29.17) = 0.001% HB2 PHE 59 - HN CYS 53 9.65 +/- 0.37 0.071% * 0.1889% (0.76 0.02 0.02) = 0.000% HD3 PRO 68 - HN CYS 53 23.47 +/- 0.70 0.000% * 0.2449% (0.99 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 979 (2.79, 8.09, 110.83 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 2.96, residual support = 8.2: QB CYS 50 - HN CYS 53 3.23 +/- 0.84 99.522% * 98.0457% (0.69 2.96 8.20) = 99.996% kept QE LYS+ 74 - HN CYS 53 9.86 +/- 1.25 0.384% * 0.7010% (0.73 0.02 0.02) = 0.003% HB3 ASP- 78 - HN CYS 53 11.98 +/- 0.59 0.090% * 0.8064% (0.84 0.02 0.02) = 0.001% HB3 HIS 122 - HN CYS 53 20.77 +/- 0.74 0.003% * 0.1490% (0.15 0.02 0.02) = 0.000% HB3 ASN 69 - HN CYS 53 27.61 +/- 0.68 0.001% * 0.2980% (0.31 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.01 A, kept. Peak 980 (2.30, 8.09, 110.83 ppm): 11 chemical-shift based assignments, quality = 0.249, support = 7.2, residual support = 51.6: HG2 PRO 52 - HN CYS 53 3.68 +/- 0.59 98.053% * 94.9770% (0.25 7.20 51.63) = 99.986% kept HG2 MET 92 - HN CYS 53 7.89 +/- 0.81 1.312% * 0.8088% (0.76 0.02 0.02) = 0.011% QG GLU- 114 - HN CYS 53 11.62 +/- 0.85 0.140% * 0.7270% (0.69 0.02 0.02) = 0.001% HB2 ASP- 44 - HN CYS 53 11.07 +/- 0.60 0.207% * 0.2639% (0.25 0.02 0.02) = 0.001% HB2 GLU- 79 - HN CYS 53 13.37 +/- 0.58 0.059% * 0.6419% (0.61 0.02 0.02) = 0.000% QG GLN 90 - HN CYS 53 11.37 +/- 1.08 0.206% * 0.1432% (0.14 0.02 0.02) = 0.000% HB3 PHE 72 - HN CYS 53 16.63 +/- 0.91 0.017% * 0.1853% (0.18 0.02 0.02) = 0.000% QG GLU- 15 - HN CYS 53 22.95 +/- 0.84 0.002% * 0.3610% (0.34 0.02 0.02) = 0.000% QG GLU- 14 - HN CYS 53 24.47 +/- 1.78 0.002% * 0.2356% (0.22 0.02 0.02) = 0.000% QB MET 11 - HN CYS 53 32.37 +/- 1.67 0.000% * 0.8474% (0.80 0.02 0.02) = 0.000% HG3 GLU- 36 - HN CYS 53 32.74 +/- 0.73 0.000% * 0.8088% (0.76 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 981 (2.08, 8.09, 110.83 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 7.2, residual support = 51.6: HG3 PRO 52 - HN CYS 53 3.56 +/- 0.60 76.353% * 98.8851% (0.98 7.20 51.63) = 99.969% kept HB2 PRO 93 - HN CYS 53 4.64 +/- 0.37 17.223% * 0.1152% (0.41 0.02 0.02) = 0.026% HB2 ARG+ 54 - HN CYS 53 5.79 +/- 0.55 6.154% * 0.0491% (0.18 0.02 29.17) = 0.004% HG2 PRO 58 - HN CYS 53 9.85 +/- 0.26 0.218% * 0.2748% (0.98 0.02 0.02) = 0.001% HB VAL 108 - HN CYS 53 12.70 +/- 0.75 0.050% * 0.0379% (0.14 0.02 0.02) = 0.000% HB2 GLU- 14 - HN CYS 53 26.53 +/- 1.84 0.001% * 0.2797% (1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HN CYS 53 25.80 +/- 1.10 0.001% * 0.0779% (0.28 0.02 0.02) = 0.000% HG2 MET 11 - HN CYS 53 35.89 +/- 2.17 0.000% * 0.2803% (1.00 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.01 A, kept. Peak 982 (1.85, 8.09, 110.83 ppm): 13 chemical-shift based assignments, quality = 0.664, support = 7.14, residual support = 50.0: O HB3 PRO 52 - HN CYS 53 3.60 +/- 0.31 82.402% * 56.3265% (0.65 7.37 51.63) = 92.985% kept HG2 ARG+ 54 - HN CYS 53 5.46 +/- 0.43 8.315% * 42.0606% (0.90 3.97 29.17) = 7.006% kept HB ILE 56 - HN CYS 53 5.32 +/- 0.44 9.080% * 0.0467% (0.20 0.02 0.02) = 0.009% HB3 GLN 90 - HN CYS 53 11.30 +/- 1.67 0.158% * 0.1622% (0.69 0.02 0.02) = 0.001% QB LYS+ 106 - HN CYS 53 14.34 +/- 0.34 0.022% * 0.1337% (0.57 0.02 0.02) = 0.000% QB LYS+ 81 - HN CYS 53 16.66 +/- 0.45 0.009% * 0.1432% (0.61 0.02 0.02) = 0.000% HB3 ASP- 105 - HN CYS 53 19.27 +/- 0.49 0.004% * 0.2048% (0.87 0.02 0.02) = 0.000% HG LEU 123 - HN CYS 53 21.43 +/- 0.70 0.002% * 0.1528% (0.65 0.02 0.02) = 0.000% HB ILE 103 - HN CYS 53 22.80 +/- 0.42 0.001% * 0.2180% (0.92 0.02 0.02) = 0.000% QB LYS+ 33 - HN CYS 53 24.10 +/- 0.57 0.001% * 0.1805% (0.76 0.02 0.02) = 0.000% HG12 ILE 103 - HN CYS 53 21.44 +/- 0.63 0.002% * 0.0886% (0.38 0.02 0.02) = 0.000% HG3 PRO 68 - HN CYS 53 25.70 +/- 0.56 0.001% * 0.2234% (0.95 0.02 0.02) = 0.000% HB VAL 41 - HN CYS 53 21.36 +/- 0.54 0.002% * 0.0589% (0.25 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.01 A, kept. Peak 983 (8.05, 7.85, 118.81 ppm): 8 chemical-shift based assignments, quality = 0.777, support = 5.85, residual support = 44.3: T HN GLN 32 - HN LEU 31 2.81 +/- 0.10 95.906% * 99.2679% (0.78 10.00 5.85 44.27) = 99.999% kept HN ALA 34 - HN LEU 31 4.85 +/- 0.26 4.046% * 0.0183% (0.14 1.00 0.02 5.55) = 0.001% HN THR 94 - HN PHE 55 10.45 +/- 1.03 0.045% * 0.0145% (0.11 1.00 0.02 0.02) = 0.000% HN SER 85 - HN LEU 31 19.41 +/- 0.64 0.001% * 0.1186% (0.93 1.00 0.02 0.02) = 0.000% T HN GLN 32 - HN PHE 55 27.92 +/- 0.51 0.000% * 0.4843% (0.38 10.00 0.02 0.02) = 0.000% HN THR 94 - HN LEU 31 17.67 +/- 0.67 0.002% * 0.0296% (0.23 1.00 0.02 0.02) = 0.000% HN SER 85 - HN PHE 55 22.00 +/- 0.73 0.000% * 0.0578% (0.45 1.00 0.02 0.02) = 0.000% HN ALA 34 - HN PHE 55 26.82 +/- 0.42 0.000% * 0.0089% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 984 (8.29, 7.85, 118.81 ppm): 8 chemical-shift based assignments, quality = 0.531, support = 7.0, residual support = 50.3: T HN GLN 30 - HN LEU 31 2.39 +/- 0.07 95.759% * 79.0179% (0.53 10.00 7.04 50.82) = 98.874% kept HN GLU- 29 - HN LEU 31 4.03 +/- 0.14 4.238% * 20.3379% (0.91 1.00 2.97 0.10) = 1.126% kept HN VAL 18 - HN LEU 31 14.22 +/- 0.42 0.002% * 0.0388% (0.26 1.00 0.02 0.02) = 0.000% HN ASP- 86 - HN LEU 31 18.74 +/- 0.85 0.000% * 0.0903% (0.60 1.00 0.02 0.02) = 0.000% T HN GLN 30 - HN PHE 55 25.58 +/- 0.55 0.000% * 0.3855% (0.26 10.00 0.02 0.02) = 0.000% HN VAL 18 - HN PHE 55 16.64 +/- 0.74 0.001% * 0.0189% (0.13 1.00 0.02 0.02) = 0.000% HN ASP- 86 - HN PHE 55 22.89 +/- 0.92 0.000% * 0.0440% (0.29 1.00 0.02 0.02) = 0.000% HN GLU- 29 - HN PHE 55 26.77 +/- 0.57 0.000% * 0.0667% (0.44 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 985 (4.47, 7.84, 118.81 ppm): 12 chemical-shift based assignments, quality = 0.482, support = 2.95, residual support = 19.1: O HA PHE 55 - HN PHE 55 2.88 +/- 0.02 90.590% * 94.1627% (0.48 2.95 19.15) = 99.975% kept HA TRP 27 - HN LEU 31 4.28 +/- 0.22 8.811% * 0.1773% (0.13 0.02 15.81) = 0.018% HA ALA 110 - HN PHE 55 6.86 +/- 0.48 0.557% * 0.9430% (0.71 0.02 0.31) = 0.006% HA ALA 91 - HN PHE 55 12.35 +/- 2.13 0.025% * 0.4323% (0.33 0.02 0.02) = 0.000% HA VAL 107 - HN PHE 55 13.11 +/- 0.42 0.010% * 0.5953% (0.45 0.02 0.02) = 0.000% HA GLN 90 - HN PHE 55 15.12 +/- 0.61 0.004% * 0.8419% (0.64 0.02 0.02) = 0.000% HA VAL 107 - HN LEU 31 20.67 +/- 0.77 0.001% * 0.4509% (0.34 0.02 0.02) = 0.000% HA GLN 90 - HN LEU 31 22.08 +/- 0.88 0.000% * 0.6377% (0.48 0.02 0.02) = 0.000% HA ALA 110 - HN LEU 31 22.81 +/- 0.72 0.000% * 0.7143% (0.54 0.02 0.02) = 0.000% HA ALA 91 - HN LEU 31 22.30 +/- 1.17 0.000% * 0.3274% (0.25 0.02 0.02) = 0.000% HA TRP 27 - HN PHE 55 22.83 +/- 0.55 0.000% * 0.2341% (0.18 0.02 0.02) = 0.000% HA PHE 55 - HN LEU 31 26.11 +/- 0.70 0.000% * 0.4831% (0.37 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 986 (3.33, 7.84, 118.81 ppm): 12 chemical-shift based assignments, quality = 0.787, support = 2.94, residual support = 19.1: O QB PHE 55 - HN PHE 55 2.08 +/- 0.09 99.266% * 94.2560% (0.79 2.94 19.15) = 99.995% kept HD2 ARG+ 54 - HN PHE 55 5.34 +/- 0.39 0.392% * 0.5613% (0.69 0.02 2.43) = 0.002% HB3 CYS 53 - HN PHE 55 5.59 +/- 0.23 0.268% * 0.5973% (0.73 0.02 0.02) = 0.002% HD3 PRO 93 - HN PHE 55 7.94 +/- 0.64 0.036% * 0.6457% (0.79 0.02 0.02) = 0.000% HB2 PHE 59 - HN PHE 55 7.81 +/- 0.23 0.037% * 0.5405% (0.66 0.02 0.02) = 0.000% HD3 PRO 68 - HN LEU 31 18.46 +/- 0.62 0.000% * 0.4902% (0.60 0.02 0.02) = 0.000% HD3 PRO 68 - HN PHE 55 21.75 +/- 0.51 0.000% * 0.6471% (0.79 0.02 0.02) = 0.000% HB2 PHE 59 - HN LEU 31 20.33 +/- 0.87 0.000% * 0.4094% (0.50 0.02 0.02) = 0.000% HB3 CYS 53 - HN LEU 31 21.33 +/- 0.75 0.000% * 0.4525% (0.56 0.02 0.02) = 0.000% HD3 PRO 93 - HN LEU 31 22.80 +/- 0.67 0.000% * 0.4891% (0.60 0.02 0.02) = 0.000% QB PHE 55 - HN LEU 31 23.67 +/- 0.65 0.000% * 0.4858% (0.60 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN LEU 31 27.27 +/- 1.56 0.000% * 0.4252% (0.52 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 987 (4.14, 7.84, 118.81 ppm): 16 chemical-shift based assignments, quality = 0.456, support = 3.49, residual support = 15.6: HA ASN 28 - HN LEU 31 3.20 +/- 0.16 65.003% * 66.0120% (0.50 3.56 18.58) = 81.692% kept O HA ARG+ 54 - HN PHE 55 3.58 +/- 0.03 33.628% * 28.5824% (0.25 3.16 2.43) = 18.299% kept HA THR 26 - HN LEU 31 6.68 +/- 0.18 0.792% * 0.2869% (0.39 0.02 0.02) = 0.004% HA ALA 34 - HN LEU 31 7.42 +/- 0.36 0.448% * 0.4279% (0.58 0.02 5.55) = 0.004% HA1 GLY 101 - HN LEU 31 10.83 +/- 1.90 0.076% * 0.4425% (0.60 0.02 0.02) = 0.001% HA LEU 115 - HN PHE 55 10.99 +/- 0.34 0.041% * 0.5078% (0.69 0.02 1.31) = 0.000% HA GLU- 114 - HN PHE 55 14.02 +/- 0.30 0.009% * 0.5538% (0.75 0.02 0.02) = 0.000% HA LEU 115 - HN LEU 31 21.86 +/- 0.67 0.001% * 0.3846% (0.52 0.02 0.02) = 0.000% HA1 GLY 101 - HN PHE 55 26.61 +/- 1.15 0.000% * 0.5841% (0.79 0.02 0.02) = 0.000% HA GLU- 114 - HN LEU 31 25.33 +/- 0.73 0.000% * 0.4195% (0.57 0.02 0.02) = 0.000% HA ASN 28 - HN PHE 55 25.95 +/- 0.50 0.000% * 0.4890% (0.66 0.02 0.02) = 0.000% HA ALA 34 - HN PHE 55 26.75 +/- 0.53 0.000% * 0.5650% (0.77 0.02 0.02) = 0.000% HA THR 26 - HN PHE 55 26.82 +/- 0.64 0.000% * 0.3787% (0.51 0.02 0.02) = 0.000% HA ARG+ 54 - HN LEU 31 24.18 +/- 0.80 0.000% * 0.1369% (0.19 0.02 0.02) = 0.000% HA ALA 124 - HN PHE 55 24.24 +/- 0.54 0.000% * 0.1303% (0.18 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 31 27.07 +/- 0.74 0.000% * 0.0987% (0.13 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 988 (3.63, 7.85, 118.81 ppm): 2 chemical-shift based assignments, quality = 0.602, support = 7.16, residual support = 232.1: O HA LEU 31 - HN LEU 31 2.74 +/- 0.03 100.000% * 99.8638% (0.60 7.16 232.14) = 100.000% kept HA LEU 31 - HN PHE 55 24.95 +/- 0.55 0.000% * 0.1362% (0.29 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 989 (2.03, 7.84, 118.81 ppm): 24 chemical-shift based assignments, quality = 0.489, support = 5.51, residual support = 35.8: HB2 GLN 30 - HN LEU 31 3.85 +/- 0.30 26.878% * 34.9962% (0.48 6.20 50.82) = 36.842% kept HG3 GLN 30 - HN LEU 31 4.45 +/- 0.69 16.995% * 48.1190% (0.60 6.89 50.82) = 32.032% kept HB2 ARG+ 54 - HN PHE 55 3.40 +/- 0.30 53.723% * 14.7904% (0.39 3.26 2.43) = 31.122% kept HB2 PRO 93 - HN PHE 55 6.61 +/- 1.12 2.195% * 0.0414% (0.18 0.02 0.02) = 0.004% HB3 GLU- 25 - HN LEU 31 9.93 +/- 0.37 0.091% * 0.0435% (0.19 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN PHE 55 11.57 +/- 0.39 0.037% * 0.1054% (0.45 0.02 0.02) = 0.000% QB GLU- 15 - HN LEU 31 12.45 +/- 1.15 0.029% * 0.0686% (0.29 0.02 0.02) = 0.000% HB ILE 119 - HN PHE 55 14.08 +/- 0.51 0.011% * 0.1491% (0.64 0.02 0.02) = 0.000% HB3 GLU- 100 - HN LEU 31 14.01 +/- 1.20 0.012% * 0.1223% (0.52 0.02 0.02) = 0.000% HB VAL 108 - HN PHE 55 13.90 +/- 0.83 0.013% * 0.1054% (0.45 0.02 0.02) = 0.000% HB2 GLN 17 - HN LEU 31 15.12 +/- 0.56 0.007% * 0.0686% (0.29 0.02 0.02) = 0.000% HB3 PRO 68 - HN LEU 31 18.50 +/- 0.90 0.002% * 0.1223% (0.52 0.02 0.02) = 0.000% HB2 GLN 17 - HN PHE 55 18.56 +/- 1.05 0.002% * 0.0906% (0.39 0.02 0.02) = 0.000% HB VAL 108 - HN LEU 31 20.18 +/- 1.08 0.001% * 0.0798% (0.34 0.02 0.02) = 0.000% HB3 PRO 68 - HN PHE 55 23.24 +/- 1.28 0.001% * 0.1615% (0.69 0.02 0.02) = 0.000% HG3 GLN 30 - HN PHE 55 24.69 +/- 0.95 0.000% * 0.1845% (0.79 0.02 0.02) = 0.000% HB2 GLN 30 - HN PHE 55 23.93 +/- 0.68 0.000% * 0.1491% (0.64 0.02 0.02) = 0.000% QB GLU- 15 - HN PHE 55 22.32 +/- 0.69 0.001% * 0.0906% (0.39 0.02 0.02) = 0.000% HB ILE 119 - HN LEU 31 23.40 +/- 0.71 0.000% * 0.1129% (0.48 0.02 0.02) = 0.000% HB2 PRO 93 - HN LEU 31 20.68 +/- 1.07 0.001% * 0.0314% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN LEU 31 26.07 +/- 1.15 0.000% * 0.0798% (0.34 0.02 0.02) = 0.000% HB3 GLU- 100 - HN PHE 55 29.89 +/- 0.35 0.000% * 0.1615% (0.69 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN LEU 31 26.77 +/- 0.80 0.000% * 0.0686% (0.29 0.02 0.02) = 0.000% HB3 GLU- 25 - HN PHE 55 28.00 +/- 0.67 0.000% * 0.0575% (0.25 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.01 A, kept. Peak 990 (1.34, 7.85, 118.81 ppm): 24 chemical-shift based assignments, quality = 0.777, support = 7.16, residual support = 232.1: O HB2 LEU 31 - HN LEU 31 2.40 +/- 0.15 99.752% * 96.0149% (0.78 7.16 232.14) = 100.000% kept HB3 PRO 93 - HN PHE 55 7.17 +/- 0.64 0.184% * 0.1138% (0.33 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 31 10.72 +/- 1.43 0.023% * 0.2787% (0.81 0.02 0.02) = 0.000% HB3 ASP- 44 - HN PHE 55 10.97 +/- 0.37 0.012% * 0.1564% (0.45 0.02 0.02) = 0.000% HB3 LEU 80 - HN LEU 31 14.23 +/- 0.54 0.003% * 0.3039% (0.88 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN LEU 31 12.22 +/- 0.77 0.007% * 0.1206% (0.35 0.02 0.02) = 0.000% HB3 ASP- 44 - HN LEU 31 14.77 +/- 0.72 0.002% * 0.3206% (0.93 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN PHE 55 12.33 +/- 0.51 0.006% * 0.1198% (0.35 0.02 0.02) = 0.000% HB2 LEU 63 - HN PHE 55 13.22 +/- 0.41 0.004% * 0.1553% (0.45 0.02 0.02) = 0.000% HB2 LEU 63 - HN LEU 31 16.58 +/- 0.84 0.001% * 0.3184% (0.92 0.02 0.02) = 0.000% QB ALA 84 - HN LEU 31 15.86 +/- 0.51 0.001% * 0.2455% (0.71 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN LEU 31 14.99 +/- 0.64 0.002% * 0.1564% (0.45 0.02 0.02) = 0.000% QB ALA 84 - HN PHE 55 15.66 +/- 0.57 0.001% * 0.1198% (0.35 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 31 20.66 +/- 1.03 0.000% * 0.2333% (0.68 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 31 17.56 +/- 1.13 0.001% * 0.0636% (0.18 0.02 0.02) = 0.000% QB ALA 124 - HN PHE 55 19.79 +/- 0.52 0.000% * 0.1483% (0.43 0.02 0.02) = 0.000% QB ALA 124 - HN LEU 31 22.77 +/- 0.86 0.000% * 0.3039% (0.88 0.02 0.02) = 0.000% HB3 LEU 80 - HN PHE 55 20.43 +/- 1.12 0.000% * 0.1483% (0.43 0.02 0.02) = 0.000% HG LEU 98 - HN PHE 55 21.43 +/- 1.00 0.000% * 0.1360% (0.39 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LEU 31 25.93 +/- 0.96 0.000% * 0.2455% (0.71 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN PHE 55 18.83 +/- 0.48 0.000% * 0.0310% (0.09 0.02 0.02) = 0.000% HB2 LEU 31 - HN PHE 55 26.27 +/- 0.53 0.000% * 0.1309% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN PHE 55 26.62 +/- 0.46 0.000% * 0.0763% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN PHE 55 30.80 +/- 2.03 0.000% * 0.0588% (0.17 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 991 (1.13, 7.85, 118.81 ppm): 14 chemical-shift based assignments, quality = 0.834, support = 7.16, residual support = 232.1: O HB3 LEU 31 - HN LEU 31 3.52 +/- 0.02 97.948% * 98.4120% (0.83 7.16 232.14) = 99.999% kept HD3 LYS+ 112 - HN PHE 55 8.12 +/- 0.89 0.867% * 0.0462% (0.14 0.02 2.40) = 0.000% QG1 VAL 24 - HN LEU 31 8.60 +/- 0.49 0.494% * 0.0683% (0.21 0.02 0.02) = 0.000% QB ALA 20 - HN LEU 31 10.83 +/- 0.27 0.116% * 0.2751% (0.83 0.02 0.02) = 0.000% QG2 VAL 107 - HN PHE 55 8.52 +/- 0.32 0.499% * 0.0462% (0.14 0.02 0.02) = 0.000% HG13 ILE 119 - HN PHE 55 13.01 +/- 0.24 0.038% * 0.1381% (0.42 0.02 0.02) = 0.000% QB ALA 20 - HN PHE 55 14.63 +/- 0.81 0.020% * 0.1342% (0.41 0.02 0.02) = 0.000% QG2 VAL 107 - HN LEU 31 17.35 +/- 0.65 0.007% * 0.0947% (0.29 0.02 0.02) = 0.000% HG13 ILE 119 - HN LEU 31 20.99 +/- 0.76 0.002% * 0.2831% (0.86 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN LEU 31 22.89 +/- 1.21 0.001% * 0.1614% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN PHE 55 20.78 +/- 0.31 0.002% * 0.0787% (0.24 0.02 0.02) = 0.000% QG1 VAL 24 - HN PHE 55 19.51 +/- 1.34 0.004% * 0.0333% (0.10 0.02 0.02) = 0.000% HB3 LEU 31 - HN PHE 55 26.00 +/- 0.71 0.001% * 0.1342% (0.41 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN LEU 31 28.06 +/- 0.58 0.000% * 0.0947% (0.29 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 992 (0.79, 7.85, 118.81 ppm): 10 chemical-shift based assignments, quality = 0.639, support = 7.47, residual support = 227.2: HG LEU 31 - HN LEU 31 2.77 +/- 0.46 91.589% * 63.8774% (0.64 7.59 232.14) = 97.771% kept QD2 LEU 73 - HN LEU 31 5.49 +/- 0.80 4.076% * 17.0816% (0.78 1.67 3.18) = 1.163% kept QD1 ILE 56 - HN PHE 55 5.02 +/- 0.24 3.481% * 18.3016% (0.45 3.09 15.51) = 1.065% kept QG1 VAL 41 - HN LEU 31 6.34 +/- 0.63 0.848% * 0.0429% (0.16 0.02 0.02) = 0.001% QD2 LEU 73 - HN PHE 55 15.93 +/- 1.19 0.003% * 0.0999% (0.38 0.02 0.02) = 0.000% QD1 ILE 56 - HN LEU 31 19.00 +/- 0.46 0.001% * 0.2430% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LEU 31 21.90 +/- 0.87 0.000% * 0.1684% (0.64 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN PHE 55 20.09 +/- 0.38 0.001% * 0.0821% (0.31 0.02 0.02) = 0.000% HG LEU 31 - HN PHE 55 24.23 +/- 0.54 0.000% * 0.0821% (0.31 0.02 0.02) = 0.000% QG1 VAL 41 - HN PHE 55 19.74 +/- 0.36 0.001% * 0.0209% (0.08 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.05 A, kept. Peak 993 (0.04, 7.85, 118.81 ppm): 4 chemical-shift based assignments, quality = 0.184, support = 6.91, residual support = 232.1: QD2 LEU 31 - HN LEU 31 2.23 +/- 0.18 99.888% * 97.7541% (0.18 6.91 232.14) = 99.998% kept QG2 VAL 43 - HN LEU 31 7.48 +/- 0.97 0.110% * 1.4168% (0.92 0.02 0.02) = 0.002% QG2 VAL 43 - HN PHE 55 14.28 +/- 0.62 0.002% * 0.6911% (0.45 0.02 0.02) = 0.000% QD2 LEU 31 - HN PHE 55 19.10 +/- 0.52 0.000% * 0.1380% (0.09 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 994 (0.60, 7.85, 118.81 ppm): 12 chemical-shift based assignments, quality = 0.602, support = 1.96, residual support = 3.18: QD1 LEU 73 - HN LEU 31 3.68 +/- 0.40 97.909% * 90.6136% (0.60 1.96 3.18) = 99.981% kept QD2 LEU 115 - HN PHE 55 7.92 +/- 0.25 1.219% * 0.6604% (0.43 0.02 1.31) = 0.009% QD2 LEU 80 - HN LEU 31 9.44 +/- 0.49 0.376% * 1.3812% (0.90 0.02 0.02) = 0.006% QG1 VAL 83 - HN LEU 31 10.66 +/- 0.57 0.208% * 0.9258% (0.60 0.02 0.02) = 0.002% QD1 LEU 63 - HN PHE 55 11.15 +/- 0.59 0.154% * 0.4516% (0.29 0.02 0.02) = 0.001% QD1 LEU 104 - HN LEU 31 14.44 +/- 0.66 0.040% * 1.4185% (0.92 0.02 0.02) = 0.001% QD1 LEU 63 - HN LEU 31 13.58 +/- 0.39 0.051% * 0.9258% (0.60 0.02 0.02) = 0.001% QD2 LEU 80 - HN PHE 55 17.16 +/- 0.67 0.011% * 0.6738% (0.44 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 31 19.88 +/- 0.80 0.005% * 1.3539% (0.88 0.02 0.02) = 0.000% QD1 LEU 73 - HN PHE 55 17.28 +/- 0.58 0.014% * 0.4516% (0.29 0.02 0.02) = 0.000% QG1 VAL 83 - HN PHE 55 18.32 +/- 0.77 0.008% * 0.4516% (0.29 0.02 0.02) = 0.000% QD1 LEU 104 - HN PHE 55 19.92 +/- 0.49 0.005% * 0.6920% (0.45 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 1 structures by 0.03 A, kept. Peak 995 (1.90, 7.85, 118.81 ppm): 16 chemical-shift based assignments, quality = 0.67, support = 8.0, residual support = 50.4: HB3 GLN 30 - HN LEU 31 2.84 +/- 0.22 90.875% * 87.9282% (0.68 8.05 50.82) = 98.869% kept HB ILE 56 - HN PHE 55 4.24 +/- 0.15 8.872% * 10.2991% (0.17 3.74 15.51) = 1.131% kept HB3 PRO 58 - HN PHE 55 8.05 +/- 0.27 0.195% * 0.1439% (0.44 0.02 0.02) = 0.000% HB2 MET 92 - HN PHE 55 11.86 +/- 0.62 0.019% * 0.1273% (0.39 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LEU 31 12.95 +/- 1.19 0.014% * 0.1583% (0.49 0.02 0.02) = 0.000% HB3 MET 96 - HN LEU 31 12.69 +/- 0.92 0.014% * 0.0464% (0.14 0.02 0.02) = 0.000% HB3 GLU- 14 - HN LEU 31 14.71 +/- 1.40 0.006% * 0.1129% (0.35 0.02 0.02) = 0.000% HG3 MET 11 - HN LEU 31 20.89 +/- 3.53 0.001% * 0.1703% (0.53 0.02 0.02) = 0.000% HB2 MET 92 - HN LEU 31 21.60 +/- 1.88 0.001% * 0.2610% (0.81 0.02 0.02) = 0.000% HB3 PRO 58 - HN LEU 31 24.33 +/- 0.82 0.000% * 0.2949% (0.91 0.02 0.02) = 0.000% HB3 MET 96 - HN PHE 55 16.76 +/- 0.52 0.002% * 0.0226% (0.07 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 31 22.50 +/- 0.67 0.000% * 0.1129% (0.35 0.02 0.02) = 0.000% HB3 GLN 30 - HN PHE 55 23.61 +/- 0.56 0.000% * 0.1066% (0.33 0.02 0.02) = 0.000% HB3 GLU- 14 - HN PHE 55 26.57 +/- 1.79 0.000% * 0.0551% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN PHE 55 29.64 +/- 2.17 0.000% * 0.0772% (0.24 0.02 0.02) = 0.000% HG3 MET 11 - HN PHE 55 35.75 +/- 1.56 0.000% * 0.0831% (0.26 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 996 (2.72, 7.85, 118.81 ppm): 6 chemical-shift based assignments, quality = 0.519, support = 6.48, residual support = 46.5: HG2 GLN 30 - HN LEU 31 4.62 +/- 0.41 65.993% * 76.7471% (0.49 7.24 50.82) = 86.679% kept HB3 ASN 28 - HN LEU 31 5.19 +/- 0.20 33.963% * 22.9183% (0.71 1.49 18.58) = 13.321% kept QE LYS+ 121 - HN PHE 55 17.15 +/- 0.91 0.027% * 0.0266% (0.06 0.02 0.02) = 0.000% QE LYS+ 121 - HN LEU 31 20.60 +/- 2.31 0.012% * 0.0545% (0.13 0.02 0.02) = 0.000% HG2 GLN 30 - HN PHE 55 24.63 +/- 0.82 0.003% * 0.1034% (0.24 0.02 0.02) = 0.000% HB3 ASN 28 - HN PHE 55 28.33 +/- 0.53 0.001% * 0.1502% (0.35 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.15 A, kept. Peak 997 (3.85, 7.85, 118.81 ppm): 18 chemical-shift based assignments, quality = 0.639, support = 6.46, residual support = 50.8: O HA GLN 30 - HN LEU 31 3.59 +/- 0.03 88.140% * 96.6954% (0.64 6.46 50.82) = 99.988% kept HB2 CYS 53 - HN PHE 55 5.25 +/- 0.18 9.088% * 0.0591% (0.13 0.02 0.02) = 0.006% HD3 PRO 52 - HN PHE 55 6.61 +/- 0.19 2.284% * 0.1626% (0.35 0.02 0.33) = 0.004% HB3 SER 37 - HN LEU 31 9.45 +/- 0.30 0.267% * 0.2469% (0.53 0.02 0.02) = 0.001% HB THR 39 - HN LEU 31 10.95 +/- 1.26 0.139% * 0.3167% (0.68 0.02 0.02) = 0.001% QB SER 13 - HN LEU 31 15.67 +/- 2.31 0.020% * 0.3333% (0.71 0.02 0.02) = 0.000% HB3 SER 82 - HN LEU 31 15.88 +/- 0.79 0.012% * 0.4275% (0.91 0.02 0.02) = 0.000% HB THR 118 - HN PHE 55 13.69 +/- 0.28 0.029% * 0.0474% (0.10 0.02 0.02) = 0.000% HA ILE 89 - HN PHE 55 16.86 +/- 1.26 0.009% * 0.1204% (0.26 0.02 0.02) = 0.000% HA ILE 89 - HN LEU 31 20.29 +/- 1.23 0.003% * 0.2469% (0.53 0.02 0.02) = 0.000% HB THR 118 - HN LEU 31 20.98 +/- 0.71 0.002% * 0.0971% (0.21 0.02 0.02) = 0.000% HB2 CYS 53 - HN LEU 31 21.90 +/- 0.83 0.002% * 0.1213% (0.26 0.02 0.02) = 0.000% HB3 SER 82 - HN PHE 55 24.13 +/- 0.68 0.001% * 0.2085% (0.44 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 31 26.53 +/- 0.80 0.001% * 0.3333% (0.71 0.02 0.02) = 0.000% HA GLN 30 - HN PHE 55 26.30 +/- 0.64 0.001% * 0.1461% (0.31 0.02 0.02) = 0.000% QB SER 13 - HN PHE 55 26.98 +/- 1.33 0.001% * 0.1626% (0.35 0.02 0.02) = 0.000% HB THR 39 - HN PHE 55 26.95 +/- 0.91 0.001% * 0.1545% (0.33 0.02 0.02) = 0.000% HB3 SER 37 - HN PHE 55 28.61 +/- 0.40 0.000% * 0.1204% (0.26 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 998 (4.13, 7.87, 121.30 ppm): 18 chemical-shift based assignments, quality = 0.612, support = 6.33, residual support = 159.4: O HA ARG+ 54 - HN ARG+ 54 2.72 +/- 0.03 99.865% * 96.9102% (0.61 6.33 159.41) = 100.000% kept HA LEU 115 - HN ASP- 62 8.87 +/- 0.34 0.086% * 0.0883% (0.18 0.02 0.02) = 0.000% HA LEU 115 - HN ARG+ 54 12.90 +/- 0.29 0.009% * 0.4719% (0.94 0.02 0.02) = 0.000% HA ARG+ 54 - HN ASP- 62 10.88 +/- 0.31 0.025% * 0.0572% (0.11 0.02 0.02) = 0.000% HA GLU- 114 - HN ARG+ 54 16.15 +/- 0.30 0.002% * 0.3060% (0.61 0.02 0.02) = 0.000% HA GLU- 114 - HN ASP- 62 13.32 +/- 0.30 0.007% * 0.0572% (0.11 0.02 0.02) = 0.000% HA ALA 124 - HN ASP- 62 16.07 +/- 0.60 0.002% * 0.0466% (0.09 0.02 0.02) = 0.000% HA LYS+ 81 - HN ARG+ 54 18.15 +/- 0.59 0.001% * 0.0828% (0.17 0.02 0.02) = 0.000% HA ALA 34 - HN ASP- 62 18.70 +/- 0.69 0.001% * 0.0837% (0.17 0.02 0.02) = 0.000% HA ASN 28 - HN ARG+ 54 25.08 +/- 0.58 0.000% * 0.4730% (0.95 0.02 0.02) = 0.000% HA ALA 34 - HN ARG+ 54 26.76 +/- 0.51 0.000% * 0.4474% (0.89 0.02 0.02) = 0.000% HA1 GLY 101 - HN ARG+ 54 26.87 +/- 1.27 0.000% * 0.3787% (0.76 0.02 0.02) = 0.000% HA1 GLY 101 - HN ASP- 62 20.65 +/- 1.07 0.001% * 0.0709% (0.14 0.02 0.02) = 0.000% HA ASN 28 - HN ASP- 62 21.81 +/- 0.65 0.000% * 0.0885% (0.18 0.02 0.02) = 0.000% HA ALA 124 - HN ARG+ 54 26.33 +/- 0.50 0.000% * 0.2488% (0.50 0.02 0.02) = 0.000% HA THR 26 - HN ARG+ 54 25.52 +/- 0.65 0.000% * 0.1460% (0.29 0.02 0.02) = 0.000% HA THR 26 - HN ASP- 62 22.96 +/- 0.78 0.000% * 0.0273% (0.05 0.02 0.02) = 0.000% HA LYS+ 81 - HN ASP- 62 24.33 +/- 0.50 0.000% * 0.0155% (0.03 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 1000 (3.68, 6.63, 116.57 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 4.02, residual support = 76.7: O HB2 TRP 49 - HN TRP 49 3.53 +/- 0.13 99.889% * 98.0906% (0.98 4.02 76.75) = 99.999% kept HA ALA 84 - HN TRP 49 11.45 +/- 0.36 0.090% * 0.4939% (0.99 0.02 0.02) = 0.000% HA2 GLY 109 - HN TRP 49 15.35 +/- 1.16 0.018% * 0.4469% (0.90 0.02 0.02) = 0.000% HA ILE 119 - HN TRP 49 23.03 +/- 0.33 0.001% * 0.4714% (0.95 0.02 0.02) = 0.000% HA THR 118 - HN TRP 49 24.11 +/- 0.27 0.001% * 0.4972% (1.00 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1001 (0.37, 11.10, 134.86 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 2.66, residual support = 15.4: QB ALA 47 - HE1 TRP 49 3.82 +/- 0.59 99.967% * 98.6267% (1.00 2.66 15.39) = 100.000% kept QG1 VAL 42 - HE1 TRP 49 17.39 +/- 0.89 0.013% * 0.7164% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 112 - HE1 TRP 49 18.86 +/- 1.83 0.011% * 0.5099% (0.69 0.02 0.02) = 0.000% QB ALA 64 - HE1 TRP 49 19.00 +/- 0.97 0.008% * 0.1469% (0.20 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 1002 (0.37, 6.63, 116.57 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 3.92, residual support = 15.4: QB ALA 47 - HN TRP 49 2.54 +/- 0.13 99.996% * 99.0621% (1.00 3.92 15.39) = 100.000% kept QG1 VAL 42 - HN TRP 49 15.92 +/- 0.42 0.002% * 0.4893% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN TRP 49 16.65 +/- 0.56 0.001% * 0.3483% (0.69 0.02 0.02) = 0.000% QB ALA 64 - HN TRP 49 16.75 +/- 0.58 0.001% * 0.1003% (0.20 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1003 (3.82, 7.01, 120.97 ppm): 6 chemical-shift based assignments, quality = 0.808, support = 0.0546, residual support = 0.02: HB2 CYS 53 - HN ALA 47 3.75 +/- 0.77 95.409% * 11.2569% (0.90 0.02 0.02) = 81.819% kept HD3 PRO 52 - HN ALA 47 6.95 +/- 0.57 4.299% * 54.8463% (0.41 0.21 0.02) = 17.964% kept HD2 PRO 58 - HN ALA 47 10.58 +/- 0.82 0.230% * 10.0507% (0.80 0.02 0.02) = 0.176% HA VAL 83 - HN ALA 47 14.47 +/- 0.49 0.055% * 9.1145% (0.73 0.02 0.02) = 0.038% HA GLN 30 - HN ALA 47 21.60 +/- 0.67 0.004% * 6.1096% (0.49 0.02 0.02) = 0.002% HA GLU- 100 - HN ALA 47 26.05 +/- 0.79 0.002% * 8.6220% (0.69 0.02 0.02) = 0.001% Distance limit 4.29 A violated in 1 structures by 0.08 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1004 (2.28, 8.78, 123.55 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 3.03, residual support = 35.1: O HB2 ASP- 44 - HN ASP- 44 2.57 +/- 0.23 99.101% * 96.4598% (0.87 3.03 35.12) = 99.995% kept HB3 PHE 72 - HN ASP- 44 6.33 +/- 0.86 0.876% * 0.5613% (0.76 0.02 0.02) = 0.005% QG GLU- 15 - HN ASP- 44 14.10 +/- 1.19 0.005% * 0.6947% (0.95 0.02 0.02) = 0.000% HG12 ILE 119 - HN ASP- 44 13.00 +/- 0.85 0.008% * 0.2505% (0.34 0.02 0.02) = 0.000% QG GLN 90 - HN ASP- 44 14.81 +/- 0.76 0.003% * 0.5045% (0.69 0.02 0.02) = 0.000% QG GLU- 14 - HN ASP- 44 16.79 +/- 1.53 0.002% * 0.6134% (0.84 0.02 0.02) = 0.000% HG2 MET 92 - HN ASP- 44 13.91 +/- 0.58 0.005% * 0.1286% (0.18 0.02 0.02) = 0.000% QB MET 11 - HN ASP- 44 23.45 +/- 1.81 0.000% * 0.6586% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 44 20.00 +/- 0.70 0.001% * 0.1286% (0.18 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 1005 (1.70, 8.78, 123.55 ppm): 11 chemical-shift based assignments, quality = 0.867, support = 2.72, residual support = 6.64: HB2 LEU 73 - HN ASP- 44 4.55 +/- 0.28 96.033% * 95.6479% (0.87 2.72 6.64) = 99.978% kept QG1 ILE 56 - HN ASP- 44 8.75 +/- 0.46 2.018% * 0.4910% (0.61 0.02 0.02) = 0.011% QD LYS+ 106 - HN ASP- 44 10.73 +/- 1.10 0.793% * 0.7934% (0.98 0.02 0.02) = 0.007% HB3 MET 92 - HN ASP- 44 12.15 +/- 0.29 0.280% * 0.5878% (0.73 0.02 0.02) = 0.002% HG3 PRO 93 - HN ASP- 44 11.91 +/- 0.98 0.343% * 0.2498% (0.31 0.02 0.02) = 0.001% QD LYS+ 99 - HN ASP- 44 14.64 +/- 0.48 0.093% * 0.8023% (0.99 0.02 0.02) = 0.001% HB3 LYS+ 99 - HN ASP- 44 14.56 +/- 0.86 0.098% * 0.3940% (0.49 0.02 0.02) = 0.000% HB ILE 89 - HN ASP- 44 12.49 +/- 0.27 0.237% * 0.1249% (0.15 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN ASP- 44 17.71 +/- 1.08 0.030% * 0.4910% (0.61 0.02 0.02) = 0.000% QD LYS+ 102 - HN ASP- 44 16.41 +/- 0.99 0.052% * 0.1418% (0.18 0.02 0.02) = 0.000% HB2 LEU 123 - HN ASP- 44 18.53 +/- 0.52 0.023% * 0.2761% (0.34 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 1 structures by 0.20 A, kept. Peak 1006 (1.51, 8.78, 123.55 ppm): 9 chemical-shift based assignments, quality = 0.547, support = 1.26, residual support = 6.02: HB2 LYS+ 74 - HN ASP- 44 5.40 +/- 0.36 54.783% * 62.6007% (0.65 1.22 6.02) = 72.883% kept HD3 LYS+ 74 - HN ASP- 44 5.70 +/- 0.73 42.833% * 29.7175% (0.28 1.35 6.02) = 27.052% kept QG2 THR 26 - HN ASP- 44 9.88 +/- 0.43 1.478% * 1.4203% (0.90 0.02 0.02) = 0.045% HG2 LYS+ 65 - HN ASP- 44 13.20 +/- 0.80 0.256% * 1.4981% (0.95 0.02 0.02) = 0.008% QD LYS+ 66 - HN ASP- 44 15.00 +/- 0.68 0.120% * 1.4203% (0.90 0.02 0.02) = 0.004% HD2 LYS+ 121 - HN ASP- 44 15.61 +/- 1.22 0.107% * 1.5523% (0.98 0.02 0.02) = 0.004% HG LEU 104 - HN ASP- 44 13.92 +/- 0.61 0.182% * 0.6511% (0.41 0.02 0.02) = 0.003% HB3 LYS+ 111 - HN ASP- 44 14.53 +/- 0.55 0.141% * 0.4888% (0.31 0.02 0.02) = 0.001% HB3 LYS+ 121 - HN ASP- 44 15.33 +/- 0.51 0.100% * 0.6511% (0.41 0.02 0.02) = 0.001% Distance limit 4.56 A violated in 1 structures by 0.29 A, kept. Peak 1007 (1.35, 8.78, 123.55 ppm): 14 chemical-shift based assignments, quality = 0.991, support = 3.37, residual support = 35.1: O HB3 ASP- 44 - HN ASP- 44 3.61 +/- 0.15 98.168% * 95.3636% (0.99 3.37 35.12) = 99.990% kept HB2 LEU 63 - HN ASP- 44 8.39 +/- 0.48 0.685% * 0.5408% (0.95 0.02 0.02) = 0.004% HG LEU 98 - HN ASP- 44 9.40 +/- 0.96 0.400% * 0.5408% (0.95 0.02 0.02) = 0.002% HB3 PRO 93 - HN ASP- 44 9.68 +/- 1.15 0.378% * 0.4775% (0.84 0.02 0.02) = 0.002% QB ALA 84 - HN ASP- 44 11.88 +/- 0.21 0.079% * 0.4959% (0.87 0.02 0.02) = 0.000% HB3 LEU 80 - HN ASP- 44 12.10 +/- 0.81 0.076% * 0.4959% (0.87 0.02 0.02) = 0.000% HB2 LEU 31 - HN ASP- 44 12.13 +/- 0.56 0.072% * 0.4151% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ASP- 44 11.77 +/- 0.53 0.087% * 0.1590% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ASP- 44 15.96 +/- 0.62 0.014% * 0.3698% (0.65 0.02 0.02) = 0.000% QB ALA 124 - HN ASP- 44 18.25 +/- 0.65 0.006% * 0.5666% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ASP- 44 16.01 +/- 0.50 0.014% * 0.2146% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ASP- 44 18.20 +/- 1.48 0.007% * 0.1590% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ASP- 44 17.68 +/- 0.37 0.007% * 0.1131% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ASP- 44 18.04 +/- 0.97 0.007% * 0.0882% (0.15 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.12 A, kept. Peak 1008 (0.75, 8.78, 123.55 ppm): 7 chemical-shift based assignments, quality = 0.896, support = 4.17, residual support = 15.4: QG1 VAL 43 - HN ASP- 44 4.23 +/- 0.18 80.022% * 97.7624% (0.90 4.17 15.38) = 99.873% kept QG2 VAL 18 - HN ASP- 44 6.09 +/- 0.62 10.662% * 0.5212% (1.00 0.02 0.02) = 0.071% QG2 THR 46 - HN ASP- 44 6.52 +/- 0.61 6.981% * 0.5177% (0.99 0.02 0.02) = 0.046% QG1 VAL 41 - HN ASP- 44 8.78 +/- 0.47 1.164% * 0.3793% (0.73 0.02 0.02) = 0.006% QD1 ILE 19 - HN ASP- 44 9.73 +/- 0.38 0.572% * 0.3992% (0.76 0.02 0.02) = 0.003% HG LEU 31 - HN ASP- 44 10.12 +/- 0.57 0.491% * 0.1034% (0.20 0.02 0.02) = 0.001% QD2 LEU 104 - HN ASP- 44 12.94 +/- 0.62 0.109% * 0.3168% (0.61 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.13 A, kept. Peak 1009 (0.06, 8.78, 123.55 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 3.71, residual support = 15.4: QG2 VAL 43 - HN ASP- 44 2.82 +/- 0.25 99.303% * 99.0026% (0.65 3.71 15.38) = 99.996% kept QD2 LEU 31 - HN ASP- 44 7.28 +/- 0.60 0.515% * 0.6309% (0.76 0.02 0.02) = 0.003% QG2 VAL 83 - HN ASP- 44 9.08 +/- 0.36 0.107% * 0.2548% (0.31 0.02 0.02) = 0.000% QD1 ILE 89 - HN ASP- 44 9.69 +/- 0.53 0.075% * 0.1117% (0.14 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.01 A, kept. Peak 1010 (4.84, 9.16, 125.94 ppm): 3 chemical-shift based assignments, quality = 0.524, support = 0.02, residual support = 0.02: HA PHE 45 - HN VAL 43 8.30 +/- 0.12 96.367% * 36.5033% (0.53 0.02 0.02) = 97.228% kept HA THR 23 - HN VAL 43 15.25 +/- 0.38 2.545% * 21.4145% (0.31 0.02 0.02) = 1.506% kept HA ASP- 78 - HN VAL 43 17.55 +/- 0.37 1.088% * 42.0822% (0.61 0.02 0.02) = 1.266% kept Distance limit 4.46 A violated in 20 structures by 3.79 A, eliminated. Peak unassigned. Peak 1011 (5.33, 9.16, 125.94 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 1.5, residual support = 16.4: HA MET 96 - HN VAL 43 4.45 +/- 0.16 100.000% *100.0000% (0.53 1.50 16.41) = 100.000% kept Distance limit 4.46 A violated in 0 structures by 0.06 A, kept. Peak 1012 (2.21, 9.16, 125.94 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 2.96, residual support = 16.4: HB2 MET 96 - HN VAL 43 2.57 +/- 0.46 99.843% * 97.4132% (0.97 2.96 16.41) = 99.999% kept HB VAL 70 - HN VAL 43 9.65 +/- 0.29 0.058% * 0.6123% (0.90 0.02 0.02) = 0.000% HB2 ASP- 105 - HN VAL 43 9.25 +/- 0.25 0.076% * 0.1898% (0.28 0.02 0.02) = 0.000% QG GLN 17 - HN VAL 43 13.34 +/- 0.62 0.008% * 0.5702% (0.84 0.02 0.02) = 0.000% HB3 ASP- 76 - HN VAL 43 13.71 +/- 0.66 0.008% * 0.3323% (0.49 0.02 0.02) = 0.000% HG2 GLU- 100 - HN VAL 43 13.97 +/- 0.74 0.006% * 0.3865% (0.57 0.02 0.02) = 0.000% HB2 GLU- 25 - HN VAL 43 17.41 +/- 0.53 0.002% * 0.4957% (0.73 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 1013 (1.76, 9.16, 125.94 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 4.24, residual support = 60.8: O HB VAL 43 - HN VAL 43 2.76 +/- 0.19 99.952% * 98.9801% (0.87 4.24 60.79) = 100.000% kept HB2 LYS+ 99 - HN VAL 43 10.47 +/- 0.60 0.038% * 0.4114% (0.76 0.02 0.02) = 0.000% HB3 GLN 17 - HN VAL 43 14.76 +/- 0.48 0.005% * 0.0831% (0.15 0.02 0.02) = 0.000% HB ILE 89 - HN VAL 43 14.99 +/- 0.22 0.004% * 0.0943% (0.18 0.02 0.02) = 0.000% QD LYS+ 81 - HN VAL 43 19.62 +/- 0.66 0.001% * 0.4311% (0.80 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1014 (1.37, 9.16, 125.94 ppm): 15 chemical-shift based assignments, quality = 0.808, support = 5.44, residual support = 39.2: HB VAL 42 - HN VAL 43 4.33 +/- 0.22 57.048% * 75.7808% (0.84 5.72 41.64) = 93.604% kept HG LEU 98 - HN VAL 43 5.35 +/- 1.06 24.661% * 8.6333% (0.49 1.12 0.02) = 4.610% kept HB3 ASP- 44 - HN VAL 43 6.10 +/- 0.51 7.994% * 8.7920% (0.25 2.22 15.38) = 1.522% kept HB3 LEU 73 - HN VAL 43 7.42 +/- 0.46 2.468% * 4.6255% (0.90 0.33 8.37) = 0.247% HG3 LYS+ 106 - HN VAL 43 8.45 +/- 0.61 1.127% * 0.3163% (1.00 0.02 0.02) = 0.008% QB LEU 98 - HN VAL 43 6.51 +/- 0.43 5.118% * 0.0555% (0.18 0.02 0.02) = 0.006% HB2 LEU 63 - HN VAL 43 8.31 +/- 0.38 1.176% * 0.0555% (0.18 0.02 0.02) = 0.001% HB3 PRO 93 - HN VAL 43 11.41 +/- 0.75 0.185% * 0.2051% (0.65 0.02 0.02) = 0.001% HG3 LYS+ 102 - HN VAL 43 13.86 +/- 0.99 0.057% * 0.2927% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN VAL 43 14.09 +/- 0.73 0.050% * 0.2423% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN VAL 43 14.93 +/- 0.63 0.034% * 0.2648% (0.84 0.02 0.02) = 0.000% QB ALA 84 - HN VAL 43 14.30 +/- 0.24 0.043% * 0.1923% (0.61 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN VAL 43 18.20 +/- 0.34 0.010% * 0.3060% (0.97 0.02 0.02) = 0.000% QB ALA 124 - HN VAL 43 16.11 +/- 0.87 0.022% * 0.1190% (0.38 0.02 0.02) = 0.000% QB ALA 12 - HN VAL 43 19.77 +/- 1.77 0.007% * 0.1190% (0.38 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 1015 (0.75, 9.16, 125.94 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 5.41, residual support = 60.8: QG1 VAL 43 - HN VAL 43 2.52 +/- 0.46 98.952% * 98.2656% (0.90 5.41 60.79) = 99.997% kept QG1 VAL 41 - HN VAL 43 6.07 +/- 0.53 0.694% * 0.2940% (0.73 0.02 1.89) = 0.002% QG2 VAL 18 - HN VAL 43 8.29 +/- 0.67 0.174% * 0.4040% (1.00 0.02 0.02) = 0.001% QG2 THR 46 - HN VAL 43 10.03 +/- 0.61 0.042% * 0.4013% (0.99 0.02 0.02) = 0.000% QD2 LEU 104 - HN VAL 43 9.40 +/- 0.64 0.053% * 0.2456% (0.61 0.02 0.02) = 0.000% QD1 ILE 19 - HN VAL 43 10.92 +/- 0.40 0.023% * 0.3094% (0.76 0.02 0.02) = 0.000% HG LEU 31 - HN VAL 43 9.28 +/- 0.85 0.062% * 0.0801% (0.20 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 1016 (0.56, 9.16, 125.94 ppm): 8 chemical-shift based assignments, quality = 0.71, support = 2.19, residual support = 2.04: QG2 VAL 41 - HN VAL 43 5.01 +/- 0.71 29.463% * 89.6951% (0.73 2.27 1.89) = 96.098% kept QD1 LEU 73 - HN VAL 43 5.99 +/- 0.71 10.009% * 7.2519% (0.45 0.30 8.37) = 2.639% kept QD2 LEU 98 - HN VAL 43 4.56 +/- 0.72 45.248% * 0.5716% (0.53 0.02 0.02) = 0.940% QD1 LEU 63 - HN VAL 43 5.62 +/- 0.32 12.165% * 0.4871% (0.45 0.02 0.02) = 0.215% QD2 LEU 63 - HN VAL 43 7.26 +/- 0.62 2.645% * 1.0649% (0.98 0.02 0.02) = 0.102% QD1 LEU 80 - HN VAL 43 12.86 +/- 0.97 0.091% * 0.5716% (0.53 0.02 0.02) = 0.002% QD2 LEU 80 - HN VAL 43 10.92 +/- 0.47 0.221% * 0.1676% (0.15 0.02 0.02) = 0.001% QD2 LEU 115 - HN VAL 43 11.54 +/- 0.56 0.158% * 0.1903% (0.18 0.02 0.02) = 0.001% Distance limit 4.23 A violated in 7 structures by 0.49 A, kept. Peak 1017 (0.37, 9.16, 125.94 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.15, residual support = 41.6: QG1 VAL 42 - HN VAL 43 2.57 +/- 0.44 99.856% * 99.2479% (0.97 5.15 41.64) = 100.000% kept QB ALA 64 - HN VAL 43 8.25 +/- 0.36 0.135% * 0.0791% (0.20 0.02 0.02) = 0.000% QB ALA 47 - HN VAL 43 13.10 +/- 0.22 0.008% * 0.3986% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN VAL 43 17.14 +/- 0.88 0.002% * 0.2744% (0.69 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 1018 (0.08, 9.16, 125.94 ppm): 3 chemical-shift based assignments, quality = 0.758, support = 0.02, residual support = 0.02: QD2 LEU 31 - HN VAL 43 6.59 +/- 0.78 89.165% * 27.6841% (0.73 0.02 0.02) = 86.256% kept QG2 VAL 83 - HN VAL 43 10.66 +/- 0.44 5.810% * 38.1246% (1.00 0.02 0.02) = 7.741% kept QD1 ILE 89 - HN VAL 43 11.02 +/- 0.41 5.025% * 34.1913% (0.90 0.02 0.02) = 6.003% kept Distance limit 3.95 A violated in 20 structures by 2.50 A, eliminated. Peak unassigned. Peak 1019 (1.83, 8.95, 126.35 ppm): 13 chemical-shift based assignments, quality = 0.94, support = 5.11, residual support = 22.2: HB VAL 41 - HN VAL 42 3.90 +/- 0.26 75.762% * 87.7827% (0.97 5.20 22.88) = 96.579% kept HB2 LEU 71 - HN VAL 42 4.83 +/- 0.28 22.889% * 10.2791% (0.22 2.64 2.30) = 3.417% kept HG12 ILE 103 - HN VAL 42 9.63 +/- 0.53 0.389% * 0.3502% (1.00 0.02 0.02) = 0.002% QB LYS+ 66 - HN VAL 42 10.21 +/- 0.57 0.267% * 0.2925% (0.84 0.02 0.02) = 0.001% QB LYS+ 102 - HN VAL 42 11.35 +/- 0.49 0.131% * 0.1194% (0.34 0.02 0.02) = 0.000% HB3 ASP- 105 - HN VAL 42 10.59 +/- 0.53 0.213% * 0.0540% (0.15 0.02 0.02) = 0.000% QB LYS+ 65 - HN VAL 42 11.54 +/- 0.32 0.122% * 0.0873% (0.25 0.02 0.02) = 0.000% HG LEU 123 - HN VAL 42 14.61 +/- 0.81 0.031% * 0.3140% (0.90 0.02 0.02) = 0.000% HB ILE 103 - HN VAL 42 11.92 +/- 0.20 0.097% * 0.0693% (0.20 0.02 0.02) = 0.000% HG3 PRO 68 - HN VAL 42 12.61 +/- 0.74 0.078% * 0.0780% (0.22 0.02 0.02) = 0.000% HG2 PRO 93 - HN VAL 42 17.00 +/- 0.70 0.012% * 0.1982% (0.57 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 42 19.59 +/- 0.87 0.005% * 0.3140% (0.90 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN VAL 42 20.40 +/- 0.60 0.004% * 0.0613% (0.18 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 1020 (1.38, 8.95, 126.35 ppm): 15 chemical-shift based assignments, quality = 0.98, support = 5.72, residual support = 87.1: O HB VAL 42 - HN VAL 42 2.50 +/- 0.14 98.754% * 97.1592% (0.98 5.72 87.14) = 99.998% kept HB3 LEU 73 - HN VAL 42 6.77 +/- 0.40 0.299% * 0.3278% (0.95 0.02 2.71) = 0.001% QB LEU 98 - HN VAL 42 6.81 +/- 0.33 0.274% * 0.1962% (0.57 0.02 0.51) = 0.001% HG LEU 98 - HN VAL 42 6.31 +/- 1.00 0.602% * 0.0469% (0.14 0.02 0.51) = 0.000% HG3 LYS+ 33 - HN VAL 42 10.83 +/- 0.86 0.017% * 0.3458% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN VAL 42 11.51 +/- 0.54 0.011% * 0.2648% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN VAL 42 10.48 +/- 0.34 0.020% * 0.1070% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN VAL 42 13.01 +/- 0.72 0.005% * 0.3397% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN VAL 42 13.90 +/- 0.85 0.004% * 0.3199% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN VAL 42 14.36 +/- 2.18 0.007% * 0.0963% (0.28 0.02 0.02) = 0.000% QB ALA 12 - HN VAL 42 16.56 +/- 1.64 0.002% * 0.2894% (0.84 0.02 0.02) = 0.000% HB3 PRO 93 - HN VAL 42 14.87 +/- 0.72 0.002% * 0.0771% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN VAL 42 20.65 +/- 0.40 0.000% * 0.3006% (0.87 0.02 0.02) = 0.000% HB2 LEU 80 - HN VAL 42 15.96 +/- 0.38 0.002% * 0.0607% (0.18 0.02 0.02) = 0.000% QB ALA 84 - HN VAL 42 16.83 +/- 0.21 0.001% * 0.0686% (0.20 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 1021 (0.91, 8.95, 126.35 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 0.949, residual support = 1.41: QD1 LEU 40 - HN VAL 42 4.12 +/- 0.69 96.826% * 97.3087% (0.98 0.95 1.41) = 99.944% kept QD2 LEU 67 - HN VAL 42 8.04 +/- 0.71 3.072% * 1.6738% (0.80 0.02 0.02) = 0.055% QG1 VAL 108 - HN VAL 42 13.58 +/- 0.26 0.102% * 1.0175% (0.49 0.02 0.02) = 0.001% Distance limit 4.42 A violated in 0 structures by 0.11 A, kept. Peak 1022 (0.75, 8.95, 126.35 ppm): 7 chemical-shift based assignments, quality = 0.839, support = 4.77, residual support = 35.3: QG1 VAL 43 - HN VAL 42 4.00 +/- 0.27 62.632% * 50.4973% (0.90 4.49 41.64) = 66.035% kept QG1 VAL 41 - HN VAL 42 4.44 +/- 0.09 33.452% * 48.6095% (0.73 5.33 22.88) = 33.950% kept QG2 VAL 18 - HN VAL 42 7.39 +/- 0.59 1.869% * 0.2505% (1.00 0.02 0.02) = 0.010% QD1 ILE 19 - HN VAL 42 8.65 +/- 0.42 0.652% * 0.1919% (0.76 0.02 0.02) = 0.003% QD2 LEU 104 - HN VAL 42 9.31 +/- 0.75 0.468% * 0.1523% (0.61 0.02 0.02) = 0.001% HG LEU 31 - HN VAL 42 8.64 +/- 1.08 0.825% * 0.0497% (0.20 0.02 0.02) = 0.001% QG2 THR 46 - HN VAL 42 11.77 +/- 0.55 0.102% * 0.2488% (0.99 0.02 0.02) = 0.001% Distance limit 3.99 A violated in 0 structures by 0.01 A, kept. Peak 1023 (0.56, 8.95, 126.35 ppm): 8 chemical-shift based assignments, quality = 0.726, support = 5.81, residual support = 22.9: QG2 VAL 41 - HN VAL 42 3.08 +/- 0.17 88.579% * 98.4795% (0.73 5.81 22.88) = 99.968% kept QD2 LEU 98 - HN VAL 42 5.15 +/- 0.77 5.860% * 0.2455% (0.53 0.02 0.51) = 0.016% QD1 LEU 73 - HN VAL 42 5.50 +/- 0.24 3.073% * 0.2092% (0.45 0.02 2.71) = 0.007% QD2 LEU 63 - HN VAL 42 7.16 +/- 1.08 0.885% * 0.4574% (0.98 0.02 0.02) = 0.005% QD1 LEU 63 - HN VAL 42 6.12 +/- 0.33 1.549% * 0.2092% (0.45 0.02 0.02) = 0.004% QD1 LEU 80 - HN VAL 42 14.10 +/- 0.99 0.012% * 0.2455% (0.53 0.02 0.02) = 0.000% QD2 LEU 80 - HN VAL 42 12.30 +/- 0.52 0.023% * 0.0720% (0.15 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 42 12.71 +/- 0.67 0.020% * 0.0817% (0.18 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 1024 (0.36, 8.95, 126.35 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 5.46, residual support = 87.1: QG1 VAL 42 - HN VAL 42 3.75 +/- 0.08 99.976% * 99.2618% (0.87 5.46 87.14) = 100.000% kept QB ALA 47 - HN VAL 42 15.77 +/- 0.18 0.018% * 0.3202% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN VAL 42 19.42 +/- 0.82 0.005% * 0.4180% (1.00 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 1025 (0.15, 8.95, 126.35 ppm): 3 chemical-shift based assignments, quality = 0.599, support = 5.29, residual support = 85.7: QG2 VAL 42 - HN VAL 42 2.74 +/- 0.27 75.414% * 94.7396% (0.61 5.36 87.14) = 98.317% kept QG2 VAL 70 - HN VAL 42 3.37 +/- 0.28 24.459% * 4.9993% (0.14 1.27 1.24) = 1.683% kept QG2 VAL 75 - HN VAL 42 8.09 +/- 0.40 0.127% * 0.2612% (0.45 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1026 (1.82, 9.02, 128.16 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 4.37, residual support = 71.3: O HB VAL 41 - HN VAL 41 3.31 +/- 0.21 95.191% * 97.1039% (0.90 4.37 71.36) = 99.983% kept HB2 LEU 71 - HN VAL 41 5.88 +/- 0.26 3.237% * 0.3004% (0.61 0.02 2.75) = 0.011% HG12 ILE 103 - HN VAL 41 7.46 +/- 0.45 0.884% * 0.3785% (0.76 0.02 0.02) = 0.004% QB LYS+ 102 - HN VAL 41 7.84 +/- 0.63 0.592% * 0.3785% (0.76 0.02 0.02) = 0.002% QB LYS+ 66 - HN VAL 41 11.65 +/- 0.53 0.054% * 0.4910% (0.99 0.02 0.02) = 0.000% QB LYS+ 65 - HN VAL 41 14.10 +/- 0.25 0.017% * 0.3204% (0.65 0.02 0.02) = 0.000% HG LEU 123 - HN VAL 41 15.25 +/- 0.77 0.011% * 0.2411% (0.49 0.02 0.02) = 0.000% HG2 PRO 93 - HN VAL 41 19.57 +/- 0.58 0.002% * 0.4686% (0.95 0.02 0.02) = 0.000% HB3 GLN 17 - HN VAL 41 15.44 +/- 0.75 0.011% * 0.0764% (0.15 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 41 22.48 +/- 0.90 0.001% * 0.2411% (0.49 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.02 A, kept. Peak 1027 (1.43, 9.02, 128.16 ppm): 13 chemical-shift based assignments, quality = 0.175, support = 3.96, residual support = 20.4: HG LEU 40 - HN VAL 41 3.56 +/- 0.73 96.454% * 81.3579% (0.18 3.97 20.44) = 99.929% kept HG LEU 73 - HN VAL 41 7.52 +/- 0.35 1.897% * 1.4210% (0.61 0.02 0.58) = 0.034% HB3 LEU 67 - HN VAL 41 8.68 +/- 0.40 0.840% * 2.2162% (0.95 0.02 0.02) = 0.024% HG2 LYS+ 102 - HN VAL 41 9.56 +/- 0.94 0.375% * 1.1404% (0.49 0.02 0.02) = 0.005% HG12 ILE 19 - HN VAL 41 12.52 +/- 0.82 0.088% * 2.1011% (0.90 0.02 0.02) = 0.002% HD3 LYS+ 121 - HN VAL 41 13.76 +/- 2.29 0.165% * 0.7991% (0.34 0.02 0.02) = 0.002% QG LYS+ 66 - HN VAL 41 13.42 +/- 0.52 0.058% * 1.8760% (0.80 0.02 0.02) = 0.001% QB ALA 61 - HN VAL 41 14.05 +/- 0.33 0.043% * 2.3376% (1.00 0.02 0.02) = 0.001% QB ALA 110 - HN VAL 41 17.05 +/- 0.44 0.013% * 2.2162% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN VAL 41 14.54 +/- 0.36 0.034% * 0.7231% (0.31 0.02 0.02) = 0.000% HG LEU 80 - HN VAL 41 18.95 +/- 0.76 0.007% * 2.2609% (0.97 0.02 0.02) = 0.000% HB2 LEU 80 - HN VAL 41 18.75 +/- 0.40 0.007% * 1.1404% (0.49 0.02 0.02) = 0.000% HB3 LEU 115 - HN VAL 41 16.01 +/- 0.53 0.018% * 0.4103% (0.18 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 8 structures by 0.35 A, eliminated. Peak unassigned. Peak 1028 (1.28, 9.02, 128.16 ppm): 7 chemical-shift based assignments, quality = 0.821, support = 1.36, residual support = 8.05: QB ALA 34 - HN VAL 41 4.32 +/- 0.37 70.283% * 72.0979% (0.90 1.35 9.14) = 87.744% kept QG2 THR 39 - HN VAL 41 5.08 +/- 0.41 28.712% * 24.6290% (0.28 1.49 0.19) = 12.245% kept HG3 LYS+ 38 - HN VAL 41 9.42 +/- 0.99 0.886% * 0.6276% (0.53 0.02 0.02) = 0.010% QG2 ILE 56 - HN VAL 41 14.24 +/- 0.49 0.058% * 0.8662% (0.73 0.02 0.02) = 0.001% QG2 THR 23 - HN VAL 41 17.34 +/- 0.42 0.018% * 1.1822% (0.99 0.02 0.02) = 0.000% QG2 THR 77 - HN VAL 41 15.85 +/- 0.25 0.030% * 0.2656% (0.22 0.02 0.02) = 0.000% QB ALA 91 - HN VAL 41 18.77 +/- 1.41 0.013% * 0.3316% (0.28 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.03 A, kept. Peak 1029 (0.98, 9.02, 128.16 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 4.44, residual support = 20.4: QD2 LEU 40 - HN VAL 41 2.36 +/- 0.48 99.384% * 97.7143% (0.92 4.44 20.44) = 99.998% kept QD1 LEU 67 - HN VAL 41 7.15 +/- 0.92 0.243% * 0.4514% (0.95 0.02 0.02) = 0.001% QG2 ILE 103 - HN VAL 41 8.04 +/- 0.23 0.102% * 0.4729% (0.99 0.02 0.02) = 0.000% QD2 LEU 71 - HN VAL 41 7.80 +/- 0.18 0.120% * 0.3087% (0.65 0.02 2.75) = 0.000% QD1 ILE 103 - HN VAL 41 7.89 +/- 0.51 0.137% * 0.2510% (0.53 0.02 0.02) = 0.000% QG2 ILE 119 - HN VAL 41 12.64 +/- 0.54 0.007% * 0.1628% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN VAL 41 15.51 +/- 0.28 0.002% * 0.4761% (1.00 0.02 0.02) = 0.000% HB VAL 75 - HN VAL 41 13.27 +/- 0.31 0.005% * 0.1628% (0.34 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 1030 (0.76, 9.02, 128.16 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.53, residual support = 71.4: QG1 VAL 41 - HN VAL 41 1.94 +/- 0.06 99.583% * 98.2050% (1.00 4.53 71.36) = 99.999% kept QG1 VAL 43 - HN VAL 41 5.58 +/- 0.34 0.188% * 0.4100% (0.95 0.02 1.89) = 0.001% QD2 LEU 104 - HN VAL 41 6.46 +/- 0.75 0.150% * 0.0858% (0.20 0.02 0.02) = 0.000% QD2 LEU 73 - HN VAL 41 6.99 +/- 0.72 0.058% * 0.1943% (0.45 0.02 0.58) = 0.000% HG LEU 31 - HN VAL 41 9.12 +/- 1.13 0.014% * 0.2629% (0.61 0.02 0.02) = 0.000% QG2 VAL 18 - HN VAL 41 10.86 +/- 0.59 0.003% * 0.3313% (0.76 0.02 0.02) = 0.000% QD1 ILE 19 - HN VAL 41 10.99 +/- 0.54 0.003% * 0.1338% (0.31 0.02 0.02) = 0.000% QG2 THR 46 - HN VAL 41 14.97 +/- 0.60 0.000% * 0.2804% (0.65 0.02 0.02) = 0.000% QD1 ILE 56 - HN VAL 41 14.77 +/- 0.42 0.001% * 0.0965% (0.22 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 1031 (0.56, 9.02, 128.16 ppm): 8 chemical-shift based assignments, quality = 0.657, support = 3.74, residual support = 53.3: QG2 VAL 41 - HN VAL 41 3.68 +/- 0.14 43.745% * 69.5264% (0.73 4.38 71.36) = 65.487% kept QD2 LEU 98 - HN VAL 41 3.57 +/- 0.75 54.736% * 29.2779% (0.53 2.54 19.00) = 34.505% kept QD2 LEU 63 - HN VAL 41 8.74 +/- 1.21 0.332% * 0.4289% (0.98 0.02 0.02) = 0.003% QD1 LEU 73 - HN VAL 41 7.42 +/- 0.37 0.714% * 0.1962% (0.45 0.02 0.58) = 0.003% QD1 LEU 63 - HN VAL 41 8.03 +/- 0.45 0.443% * 0.1962% (0.45 0.02 0.02) = 0.002% QD1 LEU 80 - HN VAL 41 16.38 +/- 0.76 0.006% * 0.2302% (0.53 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 41 14.51 +/- 0.62 0.012% * 0.0766% (0.18 0.02 0.02) = 0.000% QD2 LEU 80 - HN VAL 41 14.44 +/- 0.54 0.012% * 0.0675% (0.15 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1032 (0.21, 9.02, 128.16 ppm): 2 chemical-shift based assignments, quality = 0.175, support = 2.72, residual support = 2.72: QG2 VAL 70 - HN VAL 41 3.86 +/- 0.17 99.387% * 98.4483% (0.18 2.72 2.72) = 99.990% kept QG2 THR 118 - HN VAL 41 9.12 +/- 0.39 0.613% * 1.5517% (0.38 0.02 0.02) = 0.010% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 1033 (4.04, 8.88, 128.13 ppm): 4 chemical-shift based assignments, quality = 0.278, support = 1.5, residual support = 32.9: HA VAL 70 - HN LEU 40 3.34 +/- 0.37 98.425% * 90.5299% (0.28 1.50 32.92) = 99.929% kept HB2 SER 37 - HN LEU 40 7.12 +/- 1.07 1.433% * 4.0076% (0.92 0.02 0.02) = 0.064% HA1 GLY 16 - HN LEU 40 11.08 +/- 1.51 0.139% * 4.2554% (0.98 0.02 0.02) = 0.007% HA GLN 116 - HN LEU 40 18.57 +/- 0.54 0.004% * 1.2071% (0.28 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 1034 (3.84, 8.88, 128.13 ppm): 8 chemical-shift based assignments, quality = 0.411, support = 4.0, residual support = 24.9: HB THR 39 - HN LEU 40 3.42 +/- 0.28 97.072% * 95.0774% (0.41 4.00 24.88) = 99.989% kept HB3 SER 37 - HN LEU 40 6.43 +/- 0.60 2.822% * 0.3212% (0.28 0.02 0.02) = 0.010% HA GLN 30 - HN LEU 40 11.76 +/- 0.84 0.071% * 1.0929% (0.95 0.02 0.02) = 0.001% QB SER 13 - HN LEU 40 14.40 +/- 2.00 0.032% * 0.5180% (0.45 0.02 0.02) = 0.000% HB2 CYS 53 - HN LEU 40 23.55 +/- 0.85 0.001% * 0.6541% (0.57 0.02 0.02) = 0.000% HB3 SER 82 - HN LEU 40 25.78 +/- 0.90 0.001% * 0.8829% (0.76 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 40 28.25 +/- 0.52 0.000% * 1.1324% (0.98 0.02 0.02) = 0.000% HA ILE 89 - HN LEU 40 25.97 +/- 0.80 0.001% * 0.3212% (0.28 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1035 (2.99, 8.88, 128.13 ppm): 7 chemical-shift based assignments, quality = 0.558, support = 0.86, residual support = 15.6: QE LYS+ 99 - HN LEU 40 4.11 +/- 0.55 94.598% * 56.7061% (0.57 0.86 16.08) = 97.035% kept QE LYS+ 38 - HN LEU 40 8.35 +/- 1.51 4.495% * 36.1807% (0.31 1.00 0.02) = 2.942% kept HB2 PHE 97 - HN LEU 40 10.37 +/- 0.47 0.423% * 2.2574% (0.97 0.02 1.56) = 0.017% QE LYS+ 102 - HN LEU 40 12.01 +/- 1.18 0.328% * 0.3609% (0.15 0.02 0.02) = 0.002% HB3 TRP 27 - HN LEU 40 15.11 +/- 0.47 0.047% * 2.2928% (0.98 0.02 0.02) = 0.002% QE LYS+ 106 - HN LEU 40 14.77 +/- 1.12 0.064% * 1.3243% (0.57 0.02 0.02) = 0.002% HB3 PHE 60 - HN LEU 40 15.32 +/- 0.84 0.047% * 0.8779% (0.38 0.02 0.02) = 0.001% Distance limit 4.65 A violated in 0 structures by 0.01 A, kept. Peak 1036 (1.93, 8.88, 128.13 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 5.1, residual support = 97.9: O HB2 LEU 40 - HN LEU 40 2.50 +/- 0.32 99.984% * 98.9184% (0.97 5.10 97.94) = 100.000% kept HB3 MET 96 - HN LEU 40 13.44 +/- 0.52 0.005% * 0.3713% (0.92 0.02 0.02) = 0.000% HB3 GLU- 14 - HN LEU 40 15.33 +/- 1.35 0.003% * 0.2602% (0.65 0.02 0.02) = 0.000% HB VAL 18 - HN LEU 40 13.16 +/- 1.40 0.007% * 0.0895% (0.22 0.02 0.02) = 0.000% HG3 MET 11 - HN LEU 40 20.66 +/- 2.93 0.001% * 0.1803% (0.45 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN LEU 40 26.84 +/- 0.38 0.000% * 0.1803% (0.45 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 1037 (1.46, 8.88, 128.13 ppm): 10 chemical-shift based assignments, quality = 0.647, support = 5.11, residual support = 97.9: O HB3 LEU 40 - HN LEU 40 2.70 +/- 0.31 91.762% * 35.7340% (0.61 5.00 97.94) = 87.311% kept HG LEU 40 - HN LEU 40 4.38 +/- 0.29 7.553% * 63.0839% (0.92 5.81 97.94) = 12.687% kept HG LEU 67 - HN LEU 40 8.15 +/- 1.36 0.229% * 0.2308% (0.98 0.02 0.02) = 0.001% HB3 LEU 67 - HN LEU 40 7.14 +/- 0.68 0.372% * 0.0363% (0.15 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 40 9.96 +/- 0.44 0.043% * 0.1056% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 40 11.34 +/- 0.92 0.025% * 0.1333% (0.57 0.02 0.02) = 0.000% QB ALA 120 - HN LEU 40 14.52 +/- 0.65 0.005% * 0.1967% (0.84 0.02 0.02) = 0.000% QG LYS+ 66 - HN LEU 40 12.70 +/- 0.56 0.010% * 0.0655% (0.28 0.02 0.02) = 0.000% HB3 LEU 115 - HN LEU 40 18.22 +/- 0.69 0.001% * 0.2173% (0.92 0.02 0.02) = 0.000% HG LEU 115 - HN LEU 40 20.00 +/- 0.78 0.001% * 0.1967% (0.84 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1038 (1.28, 8.88, 128.13 ppm): 7 chemical-shift based assignments, quality = 0.302, support = 3.85, residual support = 23.9: QG2 THR 39 - HN LEU 40 2.18 +/- 0.54 96.233% * 41.4430% (0.28 3.94 24.88) = 96.134% kept QB ALA 34 - HN LEU 40 4.94 +/- 0.41 2.833% * 56.4812% (0.90 1.67 0.02) = 3.857% kept HG3 LYS+ 38 - HN LEU 40 7.81 +/- 1.59 0.932% * 0.3980% (0.53 0.02 0.02) = 0.009% QG2 ILE 56 - HN LEU 40 16.59 +/- 0.55 0.001% * 0.5493% (0.73 0.02 0.02) = 0.000% QG2 THR 23 - HN LEU 40 19.35 +/- 0.49 0.000% * 0.7498% (0.99 0.02 0.02) = 0.000% QG2 THR 77 - HN LEU 40 18.98 +/- 0.18 0.000% * 0.1684% (0.22 0.02 0.02) = 0.000% QB ALA 91 - HN LEU 40 21.97 +/- 1.08 0.000% * 0.2103% (0.28 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 1039 (0.85, 8.88, 128.13 ppm): 6 chemical-shift based assignments, quality = 0.839, support = 1.48, residual support = 32.1: QG1 VAL 70 - HN LEU 40 3.21 +/- 0.69 95.261% * 62.5215% (0.84 1.50 32.92) = 97.612% kept QD1 LEU 71 - HN LEU 40 6.12 +/- 0.93 4.198% * 34.6054% (0.98 0.71 0.02) = 2.381% kept QD1 LEU 123 - HN LEU 40 10.53 +/- 1.10 0.166% * 0.9783% (0.98 0.02 0.02) = 0.003% HB3 LEU 104 - HN LEU 40 10.03 +/- 0.37 0.173% * 0.9213% (0.92 0.02 0.02) = 0.003% QG1 VAL 18 - HN LEU 40 11.28 +/- 1.16 0.066% * 0.7247% (0.73 0.02 0.02) = 0.001% HB3 LEU 63 - HN LEU 40 10.54 +/- 0.84 0.136% * 0.2489% (0.25 0.02 0.02) = 0.001% Distance limit 4.02 A violated in 0 structures by 0.03 A, kept. Peak 1040 (0.97, 8.88, 128.13 ppm): 7 chemical-shift based assignments, quality = 0.534, support = 4.8, residual support = 96.1: QD2 LEU 40 - HN LEU 40 4.24 +/- 0.18 84.756% * 76.9614% (0.53 4.88 97.94) = 98.132% kept QD2 LEU 71 - HN LEU 40 6.69 +/- 0.25 5.812% * 20.7950% (0.98 0.71 0.02) = 1.818% kept QD1 LEU 67 - HN LEU 40 6.53 +/- 0.88 8.755% * 0.3395% (0.57 0.02 0.02) = 0.045% QD1 ILE 103 - HN LEU 40 11.35 +/- 0.58 0.258% * 0.5536% (0.92 0.02 0.02) = 0.002% QG2 ILE 103 - HN LEU 40 11.08 +/- 0.24 0.278% * 0.4120% (0.69 0.02 0.02) = 0.002% QG2 ILE 119 - HN LEU 40 12.83 +/- 0.71 0.124% * 0.4583% (0.76 0.02 0.02) = 0.001% HG3 LYS+ 74 - HN LEU 40 17.71 +/- 0.40 0.016% * 0.4802% (0.80 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.11 A, kept. Peak 1041 (0.20, 8.88, 128.13 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 6.01, residual support = 32.9: QG2 VAL 70 - HN LEU 40 3.21 +/- 0.41 100.000% *100.0000% (0.57 6.01 32.92) = 100.000% kept Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 1042 (4.11, 7.75, 114.55 ppm): 7 chemical-shift based assignments, quality = 0.271, support = 1.48, residual support = 3.2: HA ALA 34 - HN THR 39 3.40 +/- 0.54 97.847% * 18.3697% (0.22 1.46 3.48) = 91.691% kept HA GLU- 36 - HN THR 39 6.76 +/- 0.13 2.096% * 77.7085% (0.80 1.72 0.15) = 8.307% kept HA ASN 28 - HN THR 39 12.99 +/- 0.42 0.049% * 0.4235% (0.38 0.02 0.02) = 0.001% HA ALA 124 - HN THR 39 19.95 +/- 0.83 0.004% * 1.0891% (0.97 0.02 0.02) = 0.000% HA LEU 115 - HN THR 39 20.80 +/- 0.95 0.004% * 0.3849% (0.34 0.02 0.02) = 0.000% HA ARG+ 54 - HN THR 39 27.26 +/- 0.85 0.001% * 1.0121% (0.90 0.02 0.02) = 0.000% HA LYS+ 81 - HN THR 39 28.16 +/- 0.67 0.000% * 1.0121% (0.90 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.01 A, kept. Peak 1043 (4.42, 7.75, 114.55 ppm): 8 chemical-shift based assignments, quality = 0.823, support = 2.73, residual support = 9.14: HA SER 37 - HN THR 39 4.63 +/- 1.21 68.049% * 51.0523% (0.90 2.52 2.49) = 70.286% kept HA LEU 40 - HN THR 39 5.25 +/- 0.60 31.347% * 46.8468% (0.65 3.21 24.88) = 29.711% kept HA GLU- 15 - HN THR 39 12.37 +/- 1.72 0.208% * 0.3770% (0.84 0.02 0.02) = 0.002% HA VAL 42 - HN THR 39 10.84 +/- 0.82 0.306% * 0.1539% (0.34 0.02 0.02) = 0.001% HA GLN 17 - HN THR 39 15.16 +/- 1.25 0.041% * 0.4048% (0.90 0.02 0.02) = 0.000% HA SER 13 - HN THR 39 15.22 +/- 1.82 0.043% * 0.3770% (0.84 0.02 0.02) = 0.000% HA PRO 58 - HN THR 39 22.45 +/- 1.08 0.003% * 0.3614% (0.80 0.02 0.02) = 0.000% HA THR 46 - HN THR 39 23.39 +/- 0.76 0.002% * 0.4269% (0.95 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.01 A, kept. Peak 1044 (3.84, 7.75, 114.55 ppm): 8 chemical-shift based assignments, quality = 0.385, support = 3.54, residual support = 31.8: O HB THR 39 - HN THR 39 2.62 +/- 0.39 58.481% * 71.8568% (0.41 3.92 38.95) = 80.472% kept HB3 SER 37 - HN THR 39 3.23 +/- 1.53 41.465% * 24.5926% (0.28 1.98 2.49) = 19.527% kept HA GLN 30 - HN THR 39 10.19 +/- 0.58 0.042% * 0.8433% (0.95 0.02 0.02) = 0.001% QB SER 13 - HN THR 39 13.89 +/- 2.45 0.012% * 0.3997% (0.45 0.02 0.02) = 0.000% HB3 SER 82 - HN THR 39 25.67 +/- 0.89 0.000% * 0.6813% (0.76 0.02 0.02) = 0.000% HB2 CYS 53 - HN THR 39 26.07 +/- 1.10 0.000% * 0.5047% (0.57 0.02 0.02) = 0.000% HD3 PRO 52 - HN THR 39 30.86 +/- 1.14 0.000% * 0.8738% (0.98 0.02 0.02) = 0.000% HA ILE 89 - HN THR 39 27.30 +/- 1.18 0.000% * 0.2479% (0.28 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.04 A, kept. Peak 1045 (1.27, 7.75, 114.55 ppm): 7 chemical-shift based assignments, quality = 0.676, support = 3.74, residual support = 27.5: QG2 THR 39 - HN THR 39 3.51 +/- 0.41 62.706% * 21.6375% (0.49 3.79 38.95) = 54.295% kept QB ALA 34 - HN THR 39 4.06 +/- 0.25 28.532% * 23.4345% (1.00 2.00 3.48) = 26.756% kept HG3 LYS+ 38 - HN THR 39 5.03 +/- 0.57 8.713% * 54.3467% (0.76 6.06 28.77) = 18.949% kept HG13 ILE 19 - HN THR 39 12.34 +/- 1.26 0.043% * 0.0465% (0.20 0.02 0.02) = 0.000% QG2 ILE 56 - HN THR 39 19.00 +/- 0.74 0.003% * 0.2168% (0.92 0.02 0.02) = 0.000% QG2 THR 23 - HN THR 39 18.94 +/- 0.56 0.003% * 0.2037% (0.87 0.02 0.02) = 0.000% QB ALA 91 - HN THR 39 23.64 +/- 1.39 0.001% * 0.1143% (0.49 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.02 A, kept. Peak 1046 (3.79, 7.88, 117.58 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 6.07, residual support = 212.4: O HA LYS+ 38 - HN LYS+ 38 2.39 +/- 0.30 98.936% * 99.2578% (0.80 6.07 212.38) = 99.997% kept HA GLU- 100 - HN LYS+ 38 5.62 +/- 1.70 1.062% * 0.2311% (0.57 0.02 0.02) = 0.002% HA VAL 24 - HN LYS+ 38 17.47 +/- 0.30 0.001% * 0.1135% (0.28 0.02 0.02) = 0.000% HA VAL 83 - HN LYS+ 38 24.29 +/- 0.60 0.000% * 0.2147% (0.53 0.02 0.02) = 0.000% HD2 PRO 58 - HN LYS+ 38 26.86 +/- 0.82 0.000% * 0.1830% (0.45 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 1047 (2.18, 7.88, 117.58 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.63, residual support = 212.4: O HB2 LYS+ 38 - HN LYS+ 38 3.16 +/- 0.25 99.898% * 99.1614% (1.00 5.63 212.38) = 100.000% kept HB VAL 70 - HN LYS+ 38 11.02 +/- 0.83 0.058% * 0.0697% (0.20 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LYS+ 38 12.93 +/- 0.88 0.022% * 0.1201% (0.34 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LYS+ 38 14.98 +/- 0.75 0.009% * 0.2557% (0.73 0.02 0.02) = 0.000% QG GLN 17 - HN LYS+ 38 15.28 +/- 2.32 0.010% * 0.0878% (0.25 0.02 0.02) = 0.000% HB2 GLU- 25 - HN LYS+ 38 19.05 +/- 0.63 0.002% * 0.1201% (0.34 0.02 0.02) = 0.000% HB2 GLN 90 - HN LYS+ 38 31.87 +/- 0.78 0.000% * 0.1853% (0.53 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1048 (1.89, 7.88, 117.58 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 5.2, residual support = 212.4: O HB3 LYS+ 38 - HN LYS+ 38 4.02 +/- 0.12 92.074% * 97.9168% (0.90 5.20 212.38) = 99.992% kept QB LYS+ 33 - HN LYS+ 38 6.14 +/- 0.33 7.595% * 0.0831% (0.20 0.02 0.02) = 0.007% HB3 GLN 30 - HN LYS+ 38 10.62 +/- 0.72 0.288% * 0.4160% (0.99 0.02 0.02) = 0.001% QB LYS+ 106 - HN LYS+ 38 17.28 +/- 0.42 0.015% * 0.1432% (0.34 0.02 0.02) = 0.000% HG3 MET 11 - HN LYS+ 38 19.35 +/- 3.92 0.023% * 0.0934% (0.22 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 38 26.49 +/- 0.97 0.001% * 0.3764% (0.90 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 38 27.40 +/- 1.11 0.001% * 0.4160% (0.99 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 38 26.34 +/- 0.60 0.001% * 0.3208% (0.76 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 38 26.19 +/- 0.42 0.001% * 0.1296% (0.31 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 38 31.80 +/- 0.68 0.000% * 0.1047% (0.25 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1049 (1.31, 7.88, 117.58 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 5.85, residual support = 212.4: HG2 LYS+ 38 - HN LYS+ 38 3.37 +/- 0.17 99.441% * 98.4016% (0.65 5.85 212.38) = 99.999% kept HG2 LYS+ 99 - HN LYS+ 38 8.79 +/- 0.78 0.375% * 0.2737% (0.53 0.02 0.02) = 0.001% HB2 LEU 31 - HN LYS+ 38 9.73 +/- 0.25 0.178% * 0.1158% (0.22 0.02 0.02) = 0.000% QG2 THR 77 - HN LYS+ 38 21.01 +/- 0.43 0.002% * 0.4920% (0.95 0.02 0.02) = 0.000% QG2 THR 23 - HN LYS+ 38 18.57 +/- 0.61 0.004% * 0.0803% (0.15 0.02 0.02) = 0.000% QB ALA 88 - HN LYS+ 38 26.57 +/- 1.01 0.000% * 0.4920% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LYS+ 38 28.15 +/- 0.53 0.000% * 0.1446% (0.28 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.01 A, kept. Peak 1050 (2.18, 7.75, 114.55 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.55, residual support = 28.8: HB2 LYS+ 38 - HN THR 39 3.41 +/- 0.81 99.342% * 99.1497% (1.00 5.55 28.77) = 99.999% kept HB VAL 70 - HN THR 39 8.55 +/- 0.89 0.580% * 0.0706% (0.20 0.02 0.02) = 0.000% HB3 GLU- 29 - HN THR 39 14.01 +/- 0.55 0.031% * 0.1218% (0.34 0.02 0.02) = 0.000% HG3 GLU- 29 - HN THR 39 16.16 +/- 0.54 0.013% * 0.2592% (0.73 0.02 0.02) = 0.000% QG GLN 17 - HN THR 39 14.01 +/- 1.79 0.029% * 0.0890% (0.25 0.02 0.02) = 0.000% HB2 GLU- 25 - HN THR 39 20.01 +/- 0.59 0.004% * 0.1218% (0.34 0.02 0.02) = 0.000% HB2 GLN 90 - HN THR 39 31.20 +/- 0.93 0.000% * 0.1878% (0.53 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 1051 (3.87, 7.91, 112.05 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 3.44, residual support = 25.4: O HB3 SER 37 - HN SER 37 2.62 +/- 0.07 98.420% * 97.2024% (0.99 3.44 25.44) = 99.991% kept HB THR 39 - HN SER 37 5.58 +/- 0.79 1.417% * 0.5659% (0.99 0.02 2.49) = 0.008% QB SER 13 - HN SER 37 13.55 +/- 3.14 0.030% * 0.5596% (0.98 0.02 0.02) = 0.000% HA GLN 30 - HN SER 37 8.34 +/- 0.83 0.133% * 0.1130% (0.20 0.02 0.02) = 0.000% HB THR 118 - HN SER 37 22.22 +/- 0.43 0.000% * 0.4146% (0.73 0.02 0.02) = 0.000% HB3 SER 82 - HN SER 37 24.73 +/- 0.81 0.000% * 0.4363% (0.76 0.02 0.02) = 0.000% HA ILE 89 - HN SER 37 27.94 +/- 1.11 0.000% * 0.5659% (0.99 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 37 32.67 +/- 0.71 0.000% * 0.1424% (0.25 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1052 (2.15, 7.91, 112.05 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.71, residual support = 19.7: QB GLU- 36 - HN SER 37 3.49 +/- 0.20 99.493% * 98.3025% (1.00 3.71 19.69) = 99.999% kept HB3 GLU- 29 - HN SER 37 11.47 +/- 0.93 0.090% * 0.4591% (0.87 0.02 0.02) = 0.000% HG3 GLU- 100 - HN SER 37 9.25 +/- 1.18 0.386% * 0.0927% (0.18 0.02 0.02) = 0.000% HG3 GLU- 29 - HN SER 37 13.63 +/- 0.83 0.030% * 0.2576% (0.49 0.02 0.02) = 0.000% HB3 GLU- 79 - HN SER 37 23.17 +/- 0.93 0.001% * 0.5246% (0.99 0.02 0.02) = 0.000% HB2 GLN 90 - HN SER 37 31.97 +/- 0.74 0.000% * 0.3635% (0.69 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.08 A, kept. Peak 1053 (1.30, 7.91, 112.05 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 4.07, residual support = 8.72: HG2 LYS+ 38 - HN SER 37 4.75 +/- 0.04 98.998% * 97.0300% (0.38 4.07 8.72) = 99.996% kept HG2 LYS+ 99 - HN SER 37 10.48 +/- 0.74 0.948% * 0.3534% (0.28 0.02 0.02) = 0.003% QG2 THR 77 - HN SER 37 21.09 +/- 0.43 0.013% * 1.2599% (0.99 0.02 0.02) = 0.000% QG2 THR 23 - HN SER 37 17.76 +/- 0.67 0.038% * 0.4336% (0.34 0.02 0.02) = 0.000% QB ALA 88 - HN SER 37 26.64 +/- 0.98 0.003% * 0.9230% (0.73 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.30 A, kept. Peak 1054 (2.93, 7.76, 119.36 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 6.05, residual support = 46.4: HB2 ASN 35 - HN GLU- 36 3.36 +/- 0.18 94.615% * 97.9496% (0.65 6.05 46.42) = 99.975% kept QE LYS+ 33 - HN GLU- 36 5.91 +/- 0.80 5.329% * 0.4340% (0.87 0.02 0.02) = 0.025% HB2 ASN 28 - HN GLU- 36 11.82 +/- 0.27 0.053% * 0.4733% (0.95 0.02 0.02) = 0.000% QE LYS+ 65 - HN GLU- 36 21.06 +/- 1.46 0.002% * 0.4992% (1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HN GLU- 36 24.24 +/- 1.12 0.001% * 0.4733% (0.95 0.02 0.02) = 0.000% HB2 ASP- 78 - HN GLU- 36 27.65 +/- 0.62 0.000% * 0.1707% (0.34 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1055 (2.47, 7.76, 119.36 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.96, residual support = 83.7: HG2 GLU- 36 - HN GLU- 36 3.35 +/- 0.52 99.985% * 99.4470% (0.97 4.96 83.74) = 100.000% kept HG3 MET 96 - HN GLU- 36 15.54 +/- 0.61 0.014% * 0.3329% (0.80 0.02 0.02) = 0.000% HB3 ASP- 62 - HN GLU- 36 23.55 +/- 0.76 0.001% * 0.1560% (0.38 0.02 0.02) = 0.000% HG3 GLN 116 - HN GLU- 36 30.16 +/- 0.62 0.000% * 0.0641% (0.15 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.06 A, kept. Peak 1056 (2.14, 7.76, 119.36 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 7.42, residual support = 83.7: O QB GLU- 36 - HN GLU- 36 2.17 +/- 0.09 99.976% * 99.1823% (0.90 7.42 83.74) = 100.000% kept HB3 GLU- 29 - HN GLU- 36 10.10 +/- 0.51 0.011% * 0.1808% (0.61 0.02 0.02) = 0.000% HG3 GLU- 100 - HN GLU- 36 10.45 +/- 0.71 0.009% * 0.1119% (0.38 0.02 0.02) = 0.000% HG3 GLU- 29 - HN GLU- 36 12.01 +/- 0.58 0.004% * 0.0743% (0.25 0.02 0.02) = 0.000% HB3 GLU- 79 - HN GLU- 36 22.47 +/- 0.98 0.000% * 0.2820% (0.95 0.02 0.02) = 0.000% HB VAL 24 - HN GLU- 36 17.59 +/- 0.38 0.000% * 0.0460% (0.15 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLU- 36 31.33 +/- 0.80 0.000% * 0.1226% (0.41 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 1057 (2.29, 7.76, 119.36 ppm): 11 chemical-shift based assignments, quality = 0.647, support = 4.96, residual support = 83.7: HG3 GLU- 36 - HN GLU- 36 4.00 +/- 0.06 99.545% * 97.3785% (0.65 4.96 83.74) = 99.999% kept QG GLU- 15 - HN GLU- 36 12.01 +/- 2.06 0.281% * 0.2722% (0.45 0.02 0.02) = 0.001% QB MET 11 - HN GLU- 36 16.24 +/- 3.26 0.067% * 0.5446% (0.90 0.02 0.02) = 0.000% QG GLU- 14 - HN GLU- 36 15.42 +/- 1.99 0.048% * 0.1874% (0.31 0.02 0.02) = 0.000% HB3 PHE 72 - HN GLU- 36 14.78 +/- 0.67 0.042% * 0.1514% (0.25 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLU- 36 18.73 +/- 0.76 0.010% * 0.2071% (0.34 0.02 0.02) = 0.000% HB2 GLU- 79 - HN GLU- 36 23.00 +/- 1.03 0.003% * 0.2956% (0.49 0.02 0.02) = 0.000% QG GLU- 114 - HN GLU- 36 23.62 +/- 0.60 0.002% * 0.3438% (0.57 0.02 0.02) = 0.000% HG2 MET 92 - HN GLU- 36 29.63 +/- 1.14 0.001% * 0.3928% (0.65 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 36 27.41 +/- 1.21 0.001% * 0.1202% (0.20 0.02 0.02) = 0.000% HG2 PRO 52 - HN GLU- 36 31.30 +/- 0.89 0.000% * 0.1063% (0.18 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.07 A, kept. Peak 1058 (3.55, 6.53, 110.12 ppm): 3 chemical-shift based assignments, quality = 0.246, support = 0.02, residual support = 0.02: HA2 GLY 101 - HD22 ASN 35 6.23 +/- 2.39 94.950% * 14.8773% (0.20 0.02 0.02) = 86.793% kept HB2 TRP 27 - HD22 ASN 35 13.16 +/- 1.54 4.988% * 42.5614% (0.57 0.02 0.02) = 13.044% kept HD2 PRO 93 - HD22 ASN 35 26.19 +/- 1.11 0.062% * 42.5614% (0.57 0.02 0.02) = 0.163% Distance limit 4.73 A violated in 14 structures by 1.61 A, eliminated. Peak unassigned. Peak 1059 (2.94, 6.53, 110.12 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 3.61, residual support = 54.4: O HB2 ASN 35 - HD22 ASN 35 3.74 +/- 0.22 99.274% * 97.2951% (0.76 3.61 54.39) = 99.996% kept QE LYS+ 33 - HD22 ASN 35 10.38 +/- 1.27 0.406% * 0.5387% (0.76 0.02 0.54) = 0.002% HB2 ASN 28 - HD22 ASN 35 10.85 +/- 1.76 0.313% * 0.6115% (0.87 0.02 0.02) = 0.002% HB2 ASP- 86 - HD22 ASN 35 20.89 +/- 1.85 0.004% * 0.6987% (0.99 0.02 0.02) = 0.000% QE LYS+ 65 - HD22 ASN 35 23.28 +/- 1.73 0.002% * 0.6803% (0.96 0.02 0.02) = 0.000% HB2 ASP- 78 - HD22 ASN 35 26.62 +/- 1.18 0.001% * 0.1758% (0.25 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 1060 (3.99, 7.37, 110.13 ppm): 10 chemical-shift based assignments, quality = 0.764, support = 1.78, residual support = 7.95: HA GLN 32 - HD21 ASN 35 3.46 +/- 0.67 98.255% * 91.4001% (0.76 1.78 7.96) = 99.982% kept HA LYS+ 33 - HD21 ASN 35 7.32 +/- 0.67 1.249% * 0.9237% (0.69 0.02 0.54) = 0.013% HA GLU- 29 - HD21 ASN 35 8.79 +/- 1.14 0.400% * 1.1232% (0.83 0.02 0.02) = 0.005% HA VAL 70 - HD21 ASN 35 12.80 +/- 1.31 0.082% * 0.5047% (0.38 0.02 0.02) = 0.000% HA VAL 18 - HD21 ASN 35 16.83 +/- 1.12 0.010% * 1.1665% (0.87 0.02 0.02) = 0.000% HB2 SER 82 - HD21 ASN 35 21.36 +/- 1.42 0.002% * 1.2413% (0.92 0.02 0.02) = 0.000% HA ALA 88 - HD21 ASN 35 26.56 +/- 1.37 0.001% * 1.0768% (0.80 0.02 0.02) = 0.000% HA SER 48 - HD21 ASN 35 28.17 +/- 1.09 0.000% * 1.2978% (0.96 0.02 0.02) = 0.000% HA GLN 116 - HD21 ASN 35 26.90 +/- 1.61 0.001% * 0.5047% (0.38 0.02 0.02) = 0.000% HD2 PRO 52 - HD21 ASN 35 29.74 +/- 1.21 0.000% * 0.7613% (0.57 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1061 (2.93, 7.37, 110.13 ppm): 6 chemical-shift based assignments, quality = 0.606, support = 3.61, residual support = 54.4: O HB2 ASN 35 - HD21 ASN 35 2.75 +/- 0.45 99.536% * 96.3411% (0.61 3.61 54.39) = 99.996% kept QE LYS+ 33 - HD21 ASN 35 9.05 +/- 1.38 0.345% * 0.7887% (0.90 0.02 0.54) = 0.003% HB2 ASN 28 - HD21 ASN 35 9.94 +/- 1.37 0.117% * 0.8488% (0.96 0.02 0.02) = 0.001% HB2 ASP- 86 - HD21 ASN 35 20.97 +/- 1.47 0.001% * 0.8119% (0.92 0.02 0.02) = 0.000% QE LYS+ 65 - HD21 ASN 35 22.90 +/- 1.57 0.000% * 0.8795% (1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HD21 ASN 35 26.29 +/- 1.05 0.000% * 0.3301% (0.38 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1062 (4.00, 8.06, 119.69 ppm): 10 chemical-shift based assignments, quality = 0.645, support = 4.12, residual support = 42.6: O HA GLN 32 - HN GLN 32 2.75 +/- 0.04 86.088% * 40.7263% (0.65 4.15 43.82) = 96.368% kept HA LYS+ 33 - HN GLN 32 5.25 +/- 0.07 1.807% * 55.0782% (0.80 4.53 12.25) = 2.736% kept HA GLU- 29 - HN GLN 32 3.84 +/- 0.19 12.086% * 2.6975% (0.92 0.19 0.02) = 0.896% HA VAL 18 - HN GLN 32 13.67 +/- 0.50 0.006% * 0.2873% (0.95 0.02 0.02) = 0.000% HA VAL 70 - HN GLN 32 12.30 +/- 0.35 0.011% * 0.1479% (0.49 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 32 18.31 +/- 0.65 0.001% * 0.2977% (0.98 0.02 0.02) = 0.000% HA SER 48 - HN GLN 32 24.82 +/- 0.64 0.000% * 0.2724% (0.90 0.02 0.02) = 0.000% HA ALA 88 - HN GLN 32 24.58 +/- 1.03 0.000% * 0.2087% (0.69 0.02 0.02) = 0.000% HA GLN 116 - HN GLN 32 26.64 +/- 0.61 0.000% * 0.1479% (0.49 0.02 0.02) = 0.000% HD2 PRO 52 - HN GLN 32 27.57 +/- 0.77 0.000% * 0.1362% (0.45 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 1063 (4.01, 7.95, 120.58 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 5.76, residual support = 157.1: O HA LYS+ 33 - HN LYS+ 33 2.81 +/- 0.04 96.375% * 98.0555% (0.87 5.76 157.13) = 99.989% kept HA GLU- 29 - HN LYS+ 33 5.26 +/- 0.65 3.113% * 0.2850% (0.73 0.02 0.02) = 0.009% HB2 SER 37 - HN LYS+ 33 7.17 +/- 0.78 0.459% * 0.1911% (0.49 0.02 0.02) = 0.001% HA VAL 70 - HN LYS+ 33 10.62 +/- 0.57 0.035% * 0.3925% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HN LYS+ 33 12.74 +/- 0.64 0.012% * 0.2696% (0.69 0.02 0.02) = 0.000% HA1 GLY 16 - HN LYS+ 33 15.06 +/- 1.23 0.005% * 0.0777% (0.20 0.02 0.02) = 0.000% HB2 SER 82 - HN LYS+ 33 20.37 +/- 0.74 0.001% * 0.2381% (0.61 0.02 0.02) = 0.000% HA GLN 116 - HN LYS+ 33 26.17 +/- 0.50 0.000% * 0.3925% (1.00 0.02 0.02) = 0.000% HA SER 48 - HN LYS+ 33 25.61 +/- 0.67 0.000% * 0.0979% (0.25 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 1064 (4.16, 8.29, 121.00 ppm): 9 chemical-shift based assignments, quality = 0.711, support = 2.14, residual support = 9.87: HA THR 26 - HN GLU- 29 3.05 +/- 0.10 67.603% * 38.2619% (0.95 0.95 2.18) = 69.289% kept O HA ASN 28 - HN GLU- 29 3.55 +/- 0.02 27.203% * 38.1376% (0.18 5.09 30.10) = 27.791% kept HA GLU- 25 - HN GLU- 29 4.71 +/- 0.16 5.126% * 21.2585% (0.22 2.23 0.02) = 2.919% kept HA ILE 19 - HN GLU- 29 11.36 +/- 0.31 0.026% * 0.3516% (0.41 0.02 0.02) = 0.000% HA ALA 34 - HN GLU- 29 11.02 +/- 0.61 0.033% * 0.2640% (0.31 0.02 0.02) = 0.000% HA1 GLY 101 - HN GLU- 29 14.42 +/- 1.91 0.008% * 0.4163% (0.49 0.02 0.02) = 0.000% HA CYS 53 - HN GLU- 29 23.38 +/- 0.57 0.000% * 0.5875% (0.69 0.02 0.02) = 0.000% HA GLU- 114 - HN GLU- 29 28.35 +/- 0.68 0.000% * 0.5533% (0.65 0.02 0.02) = 0.000% HA LEU 115 - HN GLU- 29 24.72 +/- 0.59 0.000% * 0.1693% (0.20 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1065 (2.93, 6.97, 111.81 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 3.86, residual support = 95.9: O HB2 ASN 28 - HD22 ASN 28 2.77 +/- 0.33 99.887% * 97.9606% (0.95 3.86 95.92) = 99.999% kept HB2 ASP- 86 - HD22 ASN 28 12.49 +/- 1.52 0.050% * 0.5078% (0.95 0.02 0.02) = 0.000% QE LYS+ 33 - HD22 ASN 28 11.06 +/- 1.11 0.033% * 0.4656% (0.87 0.02 0.02) = 0.000% HB2 ASN 35 - HD22 ASN 28 11.20 +/- 0.91 0.027% * 0.3473% (0.65 0.02 0.02) = 0.000% HB2 ASP- 78 - HD22 ASN 28 17.41 +/- 0.61 0.002% * 0.1831% (0.34 0.02 0.02) = 0.000% QE LYS+ 65 - HD22 ASN 28 21.86 +/- 1.10 0.001% * 0.5356% (1.00 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.01 A, kept. Peak 1066 (2.72, 7.18, 111.61 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 4.44, residual support = 161.4: O HG2 GLN 30 - HE21 GLN 30 3.63 +/- 0.38 99.592% * 99.2553% (0.61 4.44 161.43) = 99.997% kept HB3 ASN 28 - HE21 GLN 30 9.44 +/- 1.31 0.403% * 0.6156% (0.84 0.02 8.20) = 0.003% QE LYS+ 121 - HE21 GLN 30 19.83 +/- 2.22 0.005% * 0.1291% (0.18 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.04 A, kept. Peak 1067 (2.72, 6.64, 111.61 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 4.18, residual support = 161.4: O HG2 GLN 30 - HE22 GLN 30 3.41 +/- 0.55 99.548% * 99.2087% (0.61 4.18 161.43) = 99.997% kept HB3 ASN 28 - HE22 GLN 30 8.94 +/- 0.48 0.446% * 0.6541% (0.84 0.02 8.20) = 0.003% QE LYS+ 121 - HE22 GLN 30 20.00 +/- 2.30 0.006% * 0.1371% (0.18 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 1068 (2.73, 6.97, 111.81 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 3.83, residual support = 95.9: O HB3 ASN 28 - HD22 ASN 28 3.57 +/- 0.08 99.011% * 98.7916% (0.90 3.83 95.92) = 99.994% kept HG2 GLN 30 - HD22 ASN 28 7.80 +/- 0.54 0.985% * 0.5743% (1.00 0.02 8.20) = 0.006% QE LYS+ 121 - HD22 ASN 28 22.53 +/- 2.30 0.002% * 0.4180% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HD22 ASN 28 22.39 +/- 0.81 0.002% * 0.2160% (0.38 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 1069 (1.07, 6.97, 111.81 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 1.7, residual support = 13.3: QG2 VAL 24 - HD22 ASN 28 2.68 +/- 0.29 99.998% * 97.9774% (0.97 1.70 13.28) = 100.000% kept HG LEU 63 - HD22 ASN 28 20.26 +/- 0.81 0.001% * 1.0375% (0.87 0.02 0.02) = 0.000% QG1 VAL 107 - HD22 ASN 28 17.89 +/- 0.60 0.002% * 0.4489% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 112 - HD22 ASN 28 27.96 +/- 1.31 0.000% * 0.5362% (0.45 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1070 (4.01, 8.29, 121.00 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 6.1, residual support = 87.2: O HA GLU- 29 - HN GLU- 29 2.80 +/- 0.04 99.637% * 97.8939% (0.84 6.10 87.17) = 99.999% kept HA LYS+ 33 - HN GLU- 29 9.31 +/- 0.53 0.080% * 0.3636% (0.95 0.02 0.02) = 0.000% HA GLN 32 - HN GLU- 29 7.59 +/- 0.26 0.254% * 0.0593% (0.15 0.02 0.02) = 0.000% HA VAL 18 - HN GLU- 29 13.63 +/- 0.44 0.008% * 0.3078% (0.80 0.02 0.02) = 0.000% HB2 SER 82 - HN GLU- 29 14.19 +/- 0.66 0.006% * 0.2791% (0.73 0.02 0.02) = 0.000% HA VAL 70 - HN GLU- 29 15.36 +/- 0.41 0.004% * 0.3768% (0.98 0.02 0.02) = 0.000% HB2 SER 37 - HN GLU- 29 13.60 +/- 1.25 0.010% * 0.1443% (0.38 0.02 0.02) = 0.000% HA SER 48 - HN GLU- 29 21.73 +/- 0.71 0.000% * 0.1311% (0.34 0.02 0.02) = 0.000% HA GLN 116 - HN GLU- 29 27.75 +/- 0.57 0.000% * 0.3768% (0.98 0.02 0.02) = 0.000% HA ALA 88 - HN GLU- 29 21.50 +/- 1.02 0.001% * 0.0673% (0.18 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1071 (2.93, 8.29, 121.00 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 5.54, residual support = 30.1: HB2 ASN 28 - HN GLU- 29 2.97 +/- 0.09 99.485% * 98.5975% (0.97 5.54 30.10) = 99.998% kept QE LYS+ 33 - HN GLU- 29 7.98 +/- 1.32 0.443% * 0.3309% (0.90 0.02 0.02) = 0.001% HB2 ASN 35 - HN GLU- 29 10.31 +/- 0.77 0.065% * 0.2238% (0.61 0.02 0.02) = 0.000% HB2 ASP- 86 - HN GLU- 29 16.35 +/- 1.52 0.004% * 0.3405% (0.92 0.02 0.02) = 0.000% QE LYS+ 65 - HN GLU- 29 21.01 +/- 1.24 0.001% * 0.3689% (1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HN GLU- 29 19.32 +/- 0.64 0.001% * 0.1385% (0.38 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1072 (2.74, 8.29, 121.00 ppm): 4 chemical-shift based assignments, quality = 0.702, support = 5.33, residual support = 28.6: HB3 ASN 28 - HN GLU- 29 3.71 +/- 0.14 76.669% * 47.5701% (0.65 5.59 30.10) = 75.038% kept HG2 GLN 30 - HN GLU- 29 4.71 +/- 0.61 23.328% * 52.0107% (0.87 4.56 24.16) = 24.962% kept QE LYS+ 121 - HN GLU- 29 23.80 +/- 2.35 0.001% * 0.2490% (0.95 0.02 0.02) = 0.000% HB3 HIS 122 - HN GLU- 29 22.73 +/- 0.80 0.001% * 0.1703% (0.65 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1073 (2.42, 8.29, 121.00 ppm): 6 chemical-shift based assignments, quality = 0.566, support = 5.58, residual support = 87.2: HG2 GLU- 29 - HN GLU- 29 3.44 +/- 0.56 92.580% * 97.8271% (0.57 5.58 87.17) = 99.986% kept QG GLN 32 - HN GLU- 29 6.10 +/- 1.23 7.393% * 0.1723% (0.28 0.02 0.02) = 0.014% HB3 PHE 45 - HN GLU- 29 16.51 +/- 0.71 0.011% * 0.6142% (0.99 0.02 0.02) = 0.000% HB3 ASP- 86 - HN GLU- 29 16.32 +/- 1.25 0.013% * 0.2547% (0.41 0.02 0.02) = 0.000% HB VAL 107 - HN GLU- 29 21.53 +/- 0.64 0.002% * 0.5176% (0.84 0.02 0.02) = 0.000% QE LYS+ 112 - HN GLU- 29 25.49 +/- 0.51 0.001% * 0.6142% (0.99 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.03 A, kept. Peak 1075 (4.15, 8.31, 118.54 ppm): 16 chemical-shift based assignments, quality = 0.604, support = 3.83, residual support = 7.16: HA ASN 28 - HN GLN 30 4.08 +/- 0.08 57.571% * 52.8259% (0.45 4.68 8.20) = 69.770% kept HA THR 26 - HN GLN 30 4.58 +/- 0.13 29.075% * 45.2990% (0.97 1.87 4.77) = 30.216% kept HA1 GLY 101 - HN LYS+ 99 5.32 +/- 0.26 11.994% * 0.0276% (0.05 0.02 1.43) = 0.008% HA ALA 34 - HN GLN 30 8.86 +/- 0.69 0.631% * 0.3254% (0.65 0.02 0.77) = 0.005% HA1 GLY 101 - HN GLN 30 13.18 +/- 1.86 0.067% * 0.4202% (0.84 0.02 0.02) = 0.001% HA ILE 19 - HN GLN 30 9.58 +/- 0.30 0.350% * 0.0776% (0.15 0.02 13.89) = 0.001% HA ALA 34 - HN LYS+ 99 10.42 +/- 0.88 0.236% * 0.0214% (0.04 0.02 0.02) = 0.000% HA LEU 115 - HN GLN 30 23.03 +/- 0.61 0.002% * 0.2449% (0.49 0.02 0.02) = 0.000% HA GLU- 114 - HN LYS+ 99 16.55 +/- 0.38 0.013% * 0.0313% (0.06 0.02 0.02) = 0.000% HA CYS 53 - HN GLN 30 22.33 +/- 0.59 0.002% * 0.1716% (0.34 0.02 0.02) = 0.000% HA LEU 115 - HN LYS+ 99 15.23 +/- 0.37 0.022% * 0.0161% (0.03 0.02 0.02) = 0.000% HA GLU- 114 - HN GLN 30 26.75 +/- 0.69 0.001% * 0.4759% (0.95 0.02 0.02) = 0.000% HA ASN 28 - HN LYS+ 99 15.13 +/- 0.83 0.023% * 0.0148% (0.03 0.02 0.02) = 0.000% HA THR 26 - HN LYS+ 99 20.43 +/- 0.75 0.004% * 0.0319% (0.06 0.02 0.02) = 0.000% HA ILE 19 - HN LYS+ 99 18.48 +/- 0.44 0.007% * 0.0051% (0.01 0.02 0.02) = 0.000% HA CYS 53 - HN LYS+ 99 21.62 +/- 0.29 0.003% * 0.0113% (0.02 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1076 (4.00, 8.31, 118.54 ppm): 22 chemical-shift based assignments, quality = 0.998, support = 5.75, residual support = 24.2: O HA GLU- 29 - HN GLN 30 3.56 +/- 0.03 96.278% * 97.7002% (1.00 5.75 24.16) = 99.993% kept HA LYS+ 33 - HN GLN 30 7.63 +/- 0.37 1.044% * 0.3338% (0.98 0.02 0.02) = 0.004% HA GLN 32 - HN GLN 30 6.75 +/- 0.16 2.081% * 0.1278% (0.38 0.02 1.62) = 0.003% HA VAL 18 - HN GLN 30 11.48 +/- 0.47 0.088% * 0.3376% (0.99 0.02 0.02) = 0.000% HA VAL 70 - HN GLN 30 12.88 +/- 0.45 0.044% * 0.2603% (0.76 0.02 0.02) = 0.000% HB2 SER 37 - HN GLN 30 11.51 +/- 1.12 0.107% * 0.0525% (0.15 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 30 15.82 +/- 0.72 0.013% * 0.3287% (0.97 0.02 0.02) = 0.000% HA VAL 70 - HN LYS+ 99 9.96 +/- 0.35 0.205% * 0.0171% (0.05 0.02 0.02) = 0.000% HA LYS+ 33 - HN LYS+ 99 14.61 +/- 0.51 0.021% * 0.0219% (0.06 0.02 0.02) = 0.000% HA SER 48 - HN GLN 30 21.50 +/- 0.68 0.002% * 0.2203% (0.65 0.02 0.02) = 0.000% HA GLN 32 - HN LYS+ 99 13.53 +/- 1.36 0.039% * 0.0084% (0.02 0.02 0.02) = 0.000% HA VAL 18 - HN LYS+ 99 15.70 +/- 0.48 0.013% * 0.0222% (0.07 0.02 0.02) = 0.000% HA ALA 88 - HN GLN 30 22.41 +/- 0.98 0.002% * 0.1400% (0.41 0.02 0.02) = 0.000% HA GLN 116 - HN GLN 30 25.82 +/- 0.59 0.001% * 0.2603% (0.76 0.02 0.02) = 0.000% HB2 SER 37 - HN LYS+ 99 13.11 +/- 1.44 0.047% * 0.0035% (0.01 0.02 0.02) = 0.000% HA GLU- 29 - HN LYS+ 99 17.93 +/- 1.02 0.006% * 0.0223% (0.07 0.02 0.02) = 0.000% HA GLN 116 - HN LYS+ 99 17.64 +/- 0.41 0.007% * 0.0171% (0.05 0.02 0.02) = 0.000% HD2 PRO 52 - HN GLN 30 25.01 +/- 0.78 0.001% * 0.0758% (0.22 0.02 0.02) = 0.000% HB2 SER 82 - HN LYS+ 99 25.73 +/- 1.24 0.001% * 0.0216% (0.06 0.02 0.02) = 0.000% HA SER 48 - HN LYS+ 99 26.96 +/- 0.44 0.001% * 0.0145% (0.04 0.02 0.02) = 0.000% HA ALA 88 - HN LYS+ 99 27.02 +/- 0.51 0.001% * 0.0092% (0.03 0.02 0.02) = 0.000% HD2 PRO 52 - HN LYS+ 99 25.45 +/- 0.57 0.001% * 0.0050% (0.01 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1077 (3.84, 8.31, 118.54 ppm): 16 chemical-shift based assignments, quality = 0.923, support = 6.44, residual support = 161.4: O HA GLN 30 - HN GLN 30 2.85 +/- 0.01 99.813% * 98.6197% (0.92 6.44 161.43) = 100.000% kept HB3 SER 37 - HN GLN 30 10.52 +/- 0.71 0.044% * 0.1025% (0.31 0.02 0.02) = 0.000% HB THR 39 - HN GLN 30 12.40 +/- 1.32 0.018% * 0.1488% (0.45 0.02 0.02) = 0.000% QB SER 13 - HN GLN 30 14.99 +/- 2.37 0.008% * 0.1616% (0.49 0.02 0.02) = 0.000% HB3 SER 82 - HN GLN 30 15.24 +/- 0.77 0.005% * 0.2659% (0.80 0.02 0.02) = 0.000% HB THR 39 - HN LYS+ 99 9.41 +/- 0.53 0.084% * 0.0098% (0.03 0.02 0.02) = 0.000% HB3 SER 37 - HN LYS+ 99 12.09 +/- 1.29 0.021% * 0.0067% (0.02 0.02 0.02) = 0.000% HB2 CYS 53 - HN GLN 30 21.93 +/- 0.82 0.000% * 0.1747% (0.53 0.02 0.02) = 0.000% HA ILE 89 - HN GLN 30 20.62 +/- 1.24 0.001% * 0.1025% (0.31 0.02 0.02) = 0.000% HA GLN 30 - HN LYS+ 99 15.68 +/- 0.79 0.004% * 0.0201% (0.06 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLN 30 26.70 +/- 0.81 0.000% * 0.3204% (0.97 0.02 0.02) = 0.000% QB SER 13 - HN LYS+ 99 20.69 +/- 1.90 0.001% * 0.0106% (0.03 0.02 0.02) = 0.000% HB2 CYS 53 - HN LYS+ 99 23.20 +/- 0.69 0.000% * 0.0115% (0.03 0.02 0.02) = 0.000% HB3 SER 82 - HN LYS+ 99 25.18 +/- 1.45 0.000% * 0.0175% (0.05 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 99 26.78 +/- 0.61 0.000% * 0.0211% (0.06 0.02 0.02) = 0.000% HA ILE 89 - HN LYS+ 99 23.38 +/- 0.68 0.000% * 0.0067% (0.02 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1078 (2.73, 8.31, 118.54 ppm): 8 chemical-shift based assignments, quality = 0.997, support = 7.34, residual support = 159.6: HG2 GLN 30 - HN GLN 30 2.79 +/- 0.60 96.554% * 72.7608% (1.00 7.39 161.43) = 98.803% kept HB3 ASN 28 - HN GLN 30 5.39 +/- 0.09 3.153% * 26.9831% (0.90 3.05 8.20) = 1.197% kept QE LYS+ 121 - HN LYS+ 99 10.56 +/- 2.09 0.196% * 0.0094% (0.05 0.02 0.02) = 0.000% HB3 HIS 122 - HN LYS+ 99 10.36 +/- 1.31 0.088% * 0.0049% (0.02 0.02 0.02) = 0.000% QE LYS+ 121 - HN GLN 30 22.13 +/- 2.33 0.001% * 0.1432% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HN GLN 30 20.49 +/- 0.79 0.001% * 0.0740% (0.38 0.02 0.02) = 0.000% HG2 GLN 30 - HN LYS+ 99 17.09 +/- 0.78 0.003% * 0.0129% (0.07 0.02 0.02) = 0.000% HB3 ASN 28 - HN LYS+ 99 17.21 +/- 0.93 0.003% * 0.0116% (0.06 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.04 A, kept. Peak 1079 (1.87, 8.31, 118.54 ppm): 26 chemical-shift based assignments, quality = 0.687, support = 6.79, residual support = 161.4: O HB3 GLN 30 - HN GLN 30 2.63 +/- 0.29 97.145% * 96.3826% (0.69 6.79 161.43) = 99.994% kept QB LYS+ 33 - HN GLN 30 5.53 +/- 0.72 1.742% * 0.2999% (0.73 0.02 0.02) = 0.006% HB ILE 103 - HN LYS+ 99 6.10 +/- 0.12 0.743% * 0.0143% (0.03 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LYS+ 99 7.68 +/- 0.27 0.197% * 0.0165% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LYS+ 99 9.32 +/- 0.70 0.075% * 0.0235% (0.06 0.02 0.02) = 0.000% QB LYS+ 106 - HN LYS+ 99 9.23 +/- 0.42 0.069% * 0.0243% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN GLN 30 14.65 +/- 1.51 0.005% * 0.3583% (0.87 0.02 0.02) = 0.000% QB LYS+ 106 - HN GLN 30 17.29 +/- 1.01 0.002% * 0.3704% (0.90 0.02 0.02) = 0.000% QB LYS+ 81 - HN GLN 30 17.01 +/- 0.52 0.002% * 0.3583% (0.87 0.02 0.02) = 0.000% HB ILE 103 - HN GLN 30 18.24 +/- 1.09 0.001% * 0.2173% (0.53 0.02 0.02) = 0.000% QB LYS+ 33 - HN LYS+ 99 13.01 +/- 0.73 0.008% * 0.0197% (0.05 0.02 0.02) = 0.000% HB3 ASP- 105 - HN GLN 30 20.38 +/- 0.82 0.001% * 0.2505% (0.61 0.02 0.02) = 0.000% HG3 PRO 68 - HN GLN 30 19.72 +/- 0.64 0.001% * 0.2010% (0.49 0.02 0.02) = 0.000% HB ILE 56 - HN GLN 30 23.08 +/- 0.65 0.000% * 0.3986% (0.97 0.02 0.02) = 0.000% HB3 GLN 30 - HN LYS+ 99 14.53 +/- 0.79 0.005% * 0.0186% (0.05 0.02 0.02) = 0.000% HB2 MET 92 - HN GLN 30 22.28 +/- 1.98 0.000% * 0.2173% (0.53 0.02 0.02) = 0.000% HB3 GLN 90 - HN GLN 30 24.43 +/- 0.87 0.000% * 0.3307% (0.80 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 99 15.70 +/- 1.72 0.003% * 0.0132% (0.03 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN GLN 30 25.41 +/- 1.16 0.000% * 0.2338% (0.57 0.02 0.02) = 0.000% HB3 PRO 58 - HN GLN 30 24.62 +/- 0.80 0.000% * 0.1409% (0.34 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 99 20.24 +/- 0.44 0.001% * 0.0262% (0.06 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 99 21.13 +/- 0.49 0.000% * 0.0143% (0.03 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 99 25.64 +/- 0.65 0.000% * 0.0235% (0.06 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 99 22.15 +/- 0.44 0.000% * 0.0093% (0.02 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 99 27.18 +/- 0.51 0.000% * 0.0217% (0.05 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 99 26.71 +/- 0.51 0.000% * 0.0154% (0.04 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.01 A, kept. Peak 1080 (0.79, 8.31, 118.54 ppm): 10 chemical-shift based assignments, quality = 0.807, support = 5.64, residual support = 48.4: HG LEU 31 - HN GLN 30 4.62 +/- 0.62 51.834% * 87.0153% (0.80 5.91 50.82) = 94.671% kept QD2 LEU 73 - HN GLN 30 5.84 +/- 1.08 20.728% * 12.2326% (0.92 0.72 4.99) = 5.322% kept QG1 VAL 41 - HN LYS+ 99 5.11 +/- 0.30 24.863% * 0.0060% (0.02 0.02 0.02) = 0.003% QG1 VAL 41 - HN GLN 30 8.16 +/- 0.60 1.630% * 0.0917% (0.25 0.02 0.02) = 0.003% QD2 LEU 73 - HN LYS+ 99 10.81 +/- 0.94 0.291% * 0.0223% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LYS+ 99 10.10 +/- 0.83 0.469% * 0.0137% (0.04 0.02 0.02) = 0.000% HG LEU 31 - HN LYS+ 99 12.67 +/- 1.19 0.145% * 0.0193% (0.05 0.02 0.02) = 0.000% QD1 ILE 56 - HN GLN 30 19.67 +/- 0.47 0.007% * 0.3668% (1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HN LYS+ 99 15.63 +/- 0.37 0.029% * 0.0241% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN GLN 30 23.69 +/- 0.85 0.002% * 0.2081% (0.57 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 1 structures by 0.14 A, kept. Peak 1081 (1.49, 8.31, 118.54 ppm): 16 chemical-shift based assignments, quality = 0.726, support = 2.0, residual support = 4.77: QG2 THR 26 - HN GLN 30 4.16 +/- 0.13 82.894% * 94.2903% (0.73 2.00 4.77) = 99.984% kept HB3 LEU 40 - HN LYS+ 99 6.05 +/- 1.19 16.524% * 0.0619% (0.05 0.02 16.08) = 0.013% HB2 LYS+ 74 - HN GLN 30 11.97 +/- 0.37 0.151% * 1.2283% (0.95 0.02 0.02) = 0.002% HB3 LEU 40 - HN GLN 30 14.57 +/- 0.83 0.050% * 0.9429% (0.73 0.02 0.02) = 0.001% HD2 LYS+ 121 - HN LYS+ 99 12.02 +/- 1.37 0.207% * 0.0483% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN GLN 30 19.47 +/- 1.26 0.009% * 0.8400% (0.65 0.02 0.02) = 0.000% QB ALA 120 - HN LYS+ 99 13.63 +/- 0.45 0.068% * 0.0415% (0.03 0.02 0.02) = 0.000% QB ALA 120 - HN GLN 30 22.96 +/- 0.43 0.003% * 0.6320% (0.49 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN GLN 30 24.18 +/- 1.64 0.002% * 0.7352% (0.57 0.02 0.02) = 0.000% QD LYS+ 66 - HN GLN 30 20.78 +/- 0.46 0.005% * 0.2891% (0.22 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 99 16.63 +/- 0.52 0.021% * 0.0619% (0.05 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN LYS+ 99 17.62 +/- 0.32 0.014% * 0.0807% (0.06 0.02 0.02) = 0.000% HG LEU 115 - HN GLN 30 25.43 +/- 1.05 0.002% * 0.6320% (0.49 0.02 0.02) = 0.000% QD LYS+ 66 - HN LYS+ 99 15.69 +/- 0.80 0.030% * 0.0190% (0.01 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN LYS+ 99 19.22 +/- 0.57 0.009% * 0.0552% (0.04 0.02 0.02) = 0.000% HG LEU 115 - HN LYS+ 99 18.60 +/- 0.59 0.011% * 0.0415% (0.03 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.12 A, kept. Peak 1082 (2.06, 8.31, 118.54 ppm): 22 chemical-shift based assignments, quality = 0.295, support = 6.46, residual support = 161.4: O HB2 GLN 30 - HN GLN 30 3.47 +/- 0.33 30.360% * 68.2229% (0.41 6.47 161.43) = 50.887% kept HG3 GLN 30 - HN GLN 30 2.80 +/- 0.84 68.979% * 28.9812% (0.18 6.45 161.43) = 49.113% kept HB3 GLU- 100 - HN LYS+ 99 6.60 +/- 0.24 0.626% * 0.0115% (0.02 0.02 40.34) = 0.000% HB2 GLU- 14 - HN GLN 30 14.14 +/- 1.76 0.009% * 0.2698% (0.53 0.02 0.02) = 0.000% HG2 MET 11 - HN GLN 30 20.12 +/- 3.68 0.003% * 0.2904% (0.57 0.02 0.02) = 0.000% HB3 GLU- 100 - HN GLN 30 16.14 +/- 1.18 0.003% * 0.1749% (0.34 0.02 0.02) = 0.000% HB2 PRO 93 - HN GLN 30 21.20 +/- 1.16 0.001% * 0.4949% (0.97 0.02 0.02) = 0.000% HB VAL 108 - HN GLN 30 21.55 +/- 1.10 0.001% * 0.3318% (0.65 0.02 0.02) = 0.000% HB VAL 108 - HN LYS+ 99 15.15 +/- 0.29 0.004% * 0.0218% (0.04 0.02 0.02) = 0.000% HB2 GLN 30 - HN LYS+ 99 14.72 +/- 0.80 0.006% * 0.0139% (0.03 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN GLN 30 26.77 +/- 0.88 0.000% * 0.3724% (0.73 0.02 0.02) = 0.000% HB ILE 119 - HN GLN 30 24.53 +/- 0.61 0.000% * 0.2108% (0.41 0.02 0.02) = 0.000% HG2 PRO 58 - HN GLN 30 24.88 +/- 0.76 0.000% * 0.2299% (0.45 0.02 0.02) = 0.000% HG3 PRO 52 - HN GLN 30 25.55 +/- 1.59 0.000% * 0.2299% (0.45 0.02 0.02) = 0.000% HB ILE 119 - HN LYS+ 99 15.90 +/- 0.38 0.003% * 0.0139% (0.03 0.02 0.02) = 0.000% HB2 PRO 93 - HN LYS+ 99 20.06 +/- 0.27 0.001% * 0.0325% (0.06 0.02 0.02) = 0.000% HG3 GLN 30 - HN LYS+ 99 16.79 +/- 0.76 0.002% * 0.0059% (0.01 0.02 0.02) = 0.000% HB2 GLU- 14 - HN LYS+ 99 22.19 +/- 1.05 0.000% * 0.0177% (0.03 0.02 0.02) = 0.000% HG2 PRO 58 - HN LYS+ 99 21.56 +/- 0.61 0.000% * 0.0151% (0.03 0.02 0.02) = 0.000% HG2 MET 11 - HN LYS+ 99 27.26 +/- 3.40 0.000% * 0.0191% (0.04 0.02 0.02) = 0.000% HG3 PRO 52 - HN LYS+ 99 24.68 +/- 1.20 0.000% * 0.0151% (0.03 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN LYS+ 99 26.79 +/- 0.38 0.000% * 0.0245% (0.05 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1083 (2.16, 8.31, 118.54 ppm): 12 chemical-shift based assignments, quality = 0.913, support = 4.92, residual support = 24.2: HB3 GLU- 29 - HN GLN 30 3.68 +/- 0.09 84.420% * 42.2125% (0.90 4.71 24.16) = 80.710% kept HG3 GLU- 29 - HN GLN 30 4.93 +/- 0.13 14.894% * 57.1808% (0.98 5.83 24.16) = 19.288% kept QB GLU- 36 - HN GLN 30 9.04 +/- 0.37 0.398% * 0.1213% (0.61 0.02 0.02) = 0.001% HB2 LYS+ 38 - HN GLN 30 13.83 +/- 1.99 0.055% * 0.1213% (0.61 0.02 0.02) = 0.000% HB3 GLU- 79 - HN GLN 30 14.04 +/- 0.85 0.029% * 0.1052% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN LYS+ 99 10.51 +/- 0.38 0.160% * 0.0080% (0.04 0.02 0.02) = 0.000% QB GLU- 36 - HN LYS+ 99 13.58 +/- 0.58 0.035% * 0.0080% (0.04 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLN 30 24.25 +/- 0.89 0.001% * 0.1983% (0.99 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LYS+ 99 19.28 +/- 0.88 0.004% * 0.0118% (0.06 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LYS+ 99 20.52 +/- 0.97 0.003% * 0.0129% (0.06 0.02 0.02) = 0.000% HB3 GLU- 79 - HN LYS+ 99 23.12 +/- 1.18 0.001% * 0.0069% (0.03 0.02 0.02) = 0.000% HB2 GLN 90 - HN LYS+ 99 27.49 +/- 0.66 0.000% * 0.0130% (0.07 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.22 A, kept. Peak 1084 (2.24, 8.29, 121.00 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 5.76, residual support = 87.2: O HB2 GLU- 29 - HN GLU- 29 2.24 +/- 0.10 99.997% * 98.0504% (0.76 5.76 87.17) = 100.000% kept HB3 ASP- 76 - HN GLU- 29 15.38 +/- 0.53 0.001% * 0.3862% (0.87 0.02 0.02) = 0.000% HB2 MET 96 - HN GLU- 29 14.29 +/- 0.81 0.002% * 0.1519% (0.34 0.02 0.02) = 0.000% HG2 GLU- 100 - HN GLU- 29 18.37 +/- 0.87 0.000% * 0.3565% (0.80 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLU- 29 22.54 +/- 0.66 0.000% * 0.4413% (0.99 0.02 0.02) = 0.000% HG3 MET 92 - HN GLU- 29 24.47 +/- 1.54 0.000% * 0.3862% (0.87 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 29 20.50 +/- 1.30 0.000% * 0.0603% (0.14 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLU- 29 25.08 +/- 1.10 0.000% * 0.1671% (0.38 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 1085 (2.17, 8.29, 121.00 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 6.22, residual support = 87.2: HG3 GLU- 29 - HN GLU- 29 3.03 +/- 0.26 68.103% * 61.7251% (0.97 6.34 87.17) = 78.512% kept O HB3 GLU- 29 - HN GLU- 29 3.48 +/- 0.05 30.452% * 37.7792% (0.65 5.79 87.17) = 21.487% kept HB2 GLU- 25 - HN GLU- 29 5.87 +/- 0.40 1.382% * 0.0273% (0.14 0.02 0.02) = 0.001% QB GLU- 36 - HN GLU- 29 10.15 +/- 0.46 0.051% * 0.0688% (0.34 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLU- 29 15.74 +/- 1.77 0.005% * 0.1750% (0.87 0.02 0.02) = 0.000% HB3 GLU- 79 - HN GLU- 29 13.79 +/- 0.90 0.008% * 0.0561% (0.28 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLU- 29 23.91 +/- 0.93 0.000% * 0.1685% (0.84 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 1086 (2.03, 7.18, 111.61 ppm): 12 chemical-shift based assignments, quality = 0.889, support = 3.77, residual support = 161.4: HB2 GLN 30 - HE21 GLN 30 3.41 +/- 0.65 57.139% * 45.5086% (0.80 3.88 161.43) = 53.639% kept O HG3 GLN 30 - HE21 GLN 30 3.59 +/- 0.51 42.539% * 52.8322% (0.99 3.64 161.43) = 46.360% kept QB GLU- 15 - HE21 GLN 30 10.14 +/- 1.23 0.122% * 0.1427% (0.49 0.02 0.02) = 0.000% HB2 GLN 17 - HE21 GLN 30 10.45 +/- 1.25 0.116% * 0.1427% (0.49 0.02 0.02) = 0.000% HB3 GLU- 25 - HE21 GLN 30 11.16 +/- 1.19 0.059% * 0.0905% (0.31 0.02 0.02) = 0.000% HB3 PRO 68 - HE21 GLN 30 15.83 +/- 1.76 0.010% * 0.2543% (0.87 0.02 0.02) = 0.000% HB3 GLU- 100 - HE21 GLN 30 16.74 +/- 1.45 0.005% * 0.2543% (0.87 0.02 0.02) = 0.000% HB VAL 108 - HE21 GLN 30 19.34 +/- 1.25 0.002% * 0.1660% (0.57 0.02 0.02) = 0.000% HB ILE 119 - HE21 GLN 30 20.90 +/- 1.12 0.001% * 0.2348% (0.80 0.02 0.02) = 0.000% HB2 PRO 93 - HE21 GLN 30 17.89 +/- 1.42 0.004% * 0.0653% (0.22 0.02 0.02) = 0.000% HB2 ARG+ 54 - HE21 GLN 30 22.74 +/- 1.36 0.001% * 0.1427% (0.49 0.02 0.02) = 0.000% HB2 LYS+ 111 - HE21 GLN 30 24.19 +/- 1.18 0.001% * 0.1660% (0.57 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 1087 (0.72, 7.18, 111.61 ppm): 5 chemical-shift based assignments, quality = 0.265, support = 1.78, residual support = 13.9: QG2 ILE 19 - HE21 GLN 30 2.63 +/- 0.62 85.135% * 21.5293% (0.18 1.50 13.89) = 62.062% kept QD1 ILE 19 - HE21 GLN 30 3.77 +/- 0.57 14.776% * 75.8198% (0.41 2.25 13.89) = 37.935% kept QD1 LEU 98 - HE21 GLN 30 10.68 +/- 1.29 0.058% * 1.4700% (0.90 0.02 0.02) = 0.003% QG2 THR 46 - HE21 GLN 30 10.98 +/- 0.77 0.025% * 0.2529% (0.15 0.02 0.02) = 0.000% QD2 LEU 104 - HE21 GLN 30 15.20 +/- 0.97 0.006% * 0.9280% (0.57 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1088 (0.72, 6.64, 111.61 ppm): 5 chemical-shift based assignments, quality = 0.225, support = 2.14, residual support = 13.9: QG2 ILE 19 - HE22 GLN 30 2.73 +/- 0.48 89.819% * 28.8180% (0.18 2.13 13.89) = 78.901% kept QD1 ILE 19 - HE22 GLN 30 4.09 +/- 0.25 10.075% * 68.6888% (0.41 2.17 13.89) = 21.095% kept QD1 LEU 98 - HE22 GLN 30 10.52 +/- 1.15 0.070% * 1.3826% (0.90 0.02 0.02) = 0.003% QG2 THR 46 - HE22 GLN 30 10.79 +/- 0.82 0.029% * 0.2379% (0.15 0.02 0.02) = 0.000% QD2 LEU 104 - HE22 GLN 30 15.28 +/- 1.13 0.007% * 0.8728% (0.57 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1089 (3.61, 8.06, 119.69 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 5.92, residual support = 44.3: O HA LEU 31 - HN GLN 32 3.58 +/- 0.03 99.996% * 99.9387% (0.97 5.92 44.27) = 100.000% kept HA THR 77 - HN GLN 32 19.35 +/- 0.51 0.004% * 0.0613% (0.18 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1090 (2.40, 8.06, 119.69 ppm): 7 chemical-shift based assignments, quality = 0.991, support = 4.35, residual support = 43.8: QG GLN 32 - HN GLN 32 3.06 +/- 0.67 99.955% * 98.8905% (0.99 4.35 43.82) = 100.000% kept QG GLU- 79 - HN GLN 32 15.31 +/- 1.31 0.014% * 0.3670% (0.80 0.02 0.02) = 0.000% HB2 GLU- 100 - HN GLN 32 13.79 +/- 1.10 0.025% * 0.1020% (0.22 0.02 0.02) = 0.000% HB VAL 107 - HN GLN 32 20.80 +/- 0.74 0.002% * 0.3148% (0.69 0.02 0.02) = 0.000% HB3 PHE 45 - HN GLN 32 18.33 +/- 0.72 0.004% * 0.1274% (0.28 0.02 0.02) = 0.000% QE LYS+ 112 - HN GLN 32 25.59 +/- 0.61 0.001% * 0.1274% (0.28 0.02 0.02) = 0.000% HB2 GLN 116 - HN GLN 32 28.94 +/- 0.62 0.000% * 0.0707% (0.15 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.05 A, kept. Peak 1091 (2.12, 8.06, 119.69 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 4.33, residual support = 43.8: O QB GLN 32 - HN GLN 32 2.22 +/- 0.12 99.993% * 98.5940% (0.90 4.33 43.82) = 100.000% kept HB VAL 24 - HN GLN 32 12.06 +/- 0.22 0.004% * 0.4806% (0.95 0.02 0.02) = 0.000% HG3 GLU- 100 - HN GLN 32 13.81 +/- 0.86 0.002% * 0.4980% (0.98 0.02 0.02) = 0.000% HB2 PRO 68 - HN GLN 32 18.52 +/- 0.58 0.000% * 0.3490% (0.69 0.02 0.02) = 0.000% HB3 GLU- 79 - HN GLN 32 17.51 +/- 1.03 0.000% * 0.0784% (0.15 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 1092 (1.89, 8.06, 119.69 ppm): 10 chemical-shift based assignments, quality = 0.718, support = 2.99, residual support = 5.28: HB3 GLN 30 - HN GLN 32 5.10 +/- 0.22 38.174% * 73.2748% (0.99 2.46 1.62) = 65.527% kept QB LYS+ 33 - HN GLN 32 4.68 +/- 0.32 61.530% * 23.9148% (0.20 4.02 12.25) = 34.470% kept HB3 LYS+ 38 - HN GLN 32 12.07 +/- 0.81 0.217% * 0.5396% (0.90 0.02 0.02) = 0.003% QB LYS+ 106 - HN GLN 32 17.24 +/- 1.10 0.026% * 0.2052% (0.34 0.02 0.02) = 0.000% HG3 MET 11 - HN GLN 32 20.37 +/- 3.62 0.032% * 0.1340% (0.22 0.02 0.02) = 0.000% HB2 MET 92 - HN GLN 32 24.09 +/- 1.89 0.004% * 0.5964% (0.99 0.02 0.02) = 0.000% QB LYS+ 81 - HN GLN 32 19.79 +/- 0.55 0.011% * 0.1857% (0.31 0.02 0.02) = 0.000% HB ILE 56 - HN GLN 32 25.02 +/- 0.62 0.003% * 0.4598% (0.76 0.02 0.02) = 0.000% HB3 PRO 58 - HN GLN 32 26.63 +/- 0.73 0.002% * 0.5396% (0.90 0.02 0.02) = 0.000% HB3 GLN 90 - HN GLN 32 26.86 +/- 0.94 0.002% * 0.1500% (0.25 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.07 A, kept. Peak 1093 (1.34, 8.06, 119.69 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 5.92, residual support = 44.3: HB2 LEU 31 - HN GLN 32 2.84 +/- 0.20 99.929% * 97.3689% (0.98 5.92 44.27) = 100.000% kept HG2 LYS+ 38 - HN GLN 32 11.02 +/- 0.44 0.033% * 0.2035% (0.61 0.02 0.02) = 0.000% HG LEU 98 - HN GLN 32 11.79 +/- 1.61 0.024% * 0.2171% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN GLN 32 14.82 +/- 0.80 0.005% * 0.2437% (0.73 0.02 0.02) = 0.000% HB3 LEU 80 - HN GLN 32 16.57 +/- 0.55 0.003% * 0.3348% (1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HN GLN 32 17.30 +/- 0.67 0.002% * 0.3010% (0.90 0.02 0.02) = 0.000% HB2 LEU 63 - HN GLN 32 18.56 +/- 0.79 0.001% * 0.3239% (0.97 0.02 0.02) = 0.000% QB ALA 84 - HN GLN 32 17.88 +/- 0.54 0.002% * 0.1766% (0.53 0.02 0.02) = 0.000% QB ALA 124 - HN GLN 32 23.50 +/- 1.01 0.000% * 0.2565% (0.76 0.02 0.02) = 0.000% HB3 PRO 93 - HN GLN 32 23.19 +/- 0.98 0.000% * 0.1633% (0.49 0.02 0.02) = 0.000% QB ALA 88 - HN GLN 32 21.85 +/- 1.08 0.001% * 0.0933% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN GLN 32 28.02 +/- 1.02 0.000% * 0.3175% (0.95 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 1094 (1.12, 8.06, 119.69 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 5.92, residual support = 44.3: HB3 LEU 31 - HN GLN 32 3.71 +/- 0.20 99.679% * 98.9120% (0.98 5.92 44.27) = 99.999% kept QG1 VAL 24 - HN GLN 32 10.23 +/- 0.41 0.250% * 0.1930% (0.57 0.02 0.02) = 0.000% QB ALA 20 - HN GLN 32 12.86 +/- 0.29 0.061% * 0.1794% (0.53 0.02 0.02) = 0.000% HG13 ILE 119 - HN GLN 32 22.82 +/- 0.70 0.002% * 0.3290% (0.97 0.02 0.02) = 0.000% QG1 VAL 107 - HN GLN 32 18.52 +/- 0.57 0.007% * 0.0850% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN GLN 32 23.93 +/- 1.37 0.001% * 0.0675% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN GLN 32 30.33 +/- 0.56 0.000% * 0.2342% (0.69 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.02 A, kept. Peak 1096 (2.40, 7.95, 120.58 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 4.22, residual support = 12.3: QG GLN 32 - HN LYS+ 33 4.00 +/- 0.49 99.956% * 98.6001% (0.84 4.22 12.25) = 100.000% kept QG GLU- 79 - HN LYS+ 33 16.21 +/- 1.24 0.028% * 0.2944% (0.53 0.02 0.02) = 0.000% HB VAL 107 - HN LYS+ 33 21.03 +/- 0.38 0.006% * 0.5166% (0.92 0.02 0.02) = 0.000% HB3 PHE 45 - HN LYS+ 33 19.48 +/- 0.59 0.009% * 0.2944% (0.53 0.02 0.02) = 0.000% QE LYS+ 112 - HN LYS+ 33 25.53 +/- 0.73 0.002% * 0.2944% (0.53 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.05 A, kept. Peak 1097 (2.11, 7.95, 120.58 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.12, residual support = 12.3: QB GLN 32 - HN LYS+ 33 2.78 +/- 0.13 99.971% * 98.4396% (1.00 4.12 12.25) = 100.000% kept HG3 GLU- 100 - HN LYS+ 33 13.00 +/- 0.83 0.011% * 0.3827% (0.80 0.02 0.02) = 0.000% HB VAL 24 - HN LYS+ 33 14.13 +/- 0.35 0.006% * 0.4737% (0.99 0.02 0.02) = 0.000% HB2 PRO 68 - HN LYS+ 33 16.43 +/- 0.75 0.003% * 0.4412% (0.92 0.02 0.02) = 0.000% HB2 GLU- 14 - HN LYS+ 33 13.97 +/- 1.68 0.009% * 0.0737% (0.15 0.02 0.02) = 0.000% HG2 PRO 58 - HN LYS+ 33 26.46 +/- 0.70 0.000% * 0.0946% (0.20 0.02 0.02) = 0.000% HG3 PRO 52 - HN LYS+ 33 28.62 +/- 1.51 0.000% * 0.0946% (0.20 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1098 (1.87, 7.95, 120.58 ppm): 15 chemical-shift based assignments, quality = 0.965, support = 5.76, residual support = 157.1: O QB LYS+ 33 - HN LYS+ 33 2.34 +/- 0.27 98.983% * 96.9500% (0.97 5.76 157.13) = 99.999% kept HB3 GLN 30 - HN LYS+ 33 5.24 +/- 0.21 1.002% * 0.1308% (0.38 0.02 0.02) = 0.001% HB3 LYS+ 38 - HN LYS+ 33 10.70 +/- 0.69 0.012% * 0.1973% (0.57 0.02 0.02) = 0.000% HB ILE 103 - HN LYS+ 33 17.50 +/- 0.91 0.001% * 0.2912% (0.84 0.02 0.02) = 0.000% QB LYS+ 106 - HN LYS+ 33 17.91 +/- 0.70 0.001% * 0.3478% (1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 33 17.69 +/- 0.69 0.001% * 0.2791% (0.80 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LYS+ 33 19.76 +/- 0.49 0.000% * 0.3126% (0.90 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 33 21.31 +/- 0.52 0.000% * 0.3486% (1.00 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 33 25.30 +/- 0.52 0.000% * 0.2531% (0.73 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 33 28.36 +/- 0.78 0.000% * 0.3455% (0.99 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 33 28.44 +/- 1.08 0.000% * 0.3024% (0.87 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 33 25.29 +/- 1.67 0.000% * 0.0869% (0.25 0.02 0.02) = 0.000% HG LEU 123 - HN LYS+ 33 23.80 +/- 0.93 0.000% * 0.0538% (0.15 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 33 26.08 +/- 0.72 0.000% * 0.0472% (0.14 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 33 28.45 +/- 0.79 0.000% * 0.0538% (0.15 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 1099 (1.56, 7.95, 120.58 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 4.34, residual support = 157.1: HG2 LYS+ 33 - HN LYS+ 33 3.51 +/- 0.28 99.994% * 98.5855% (0.61 4.34 157.13) = 100.000% kept HG2 LYS+ 106 - HN LYS+ 33 19.79 +/- 1.67 0.004% * 0.7229% (0.97 0.02 0.02) = 0.000% QG LYS+ 81 - HN LYS+ 33 21.79 +/- 0.74 0.002% * 0.6915% (0.92 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.08 A, kept. Peak 1100 (1.36, 7.95, 120.58 ppm): 16 chemical-shift based assignments, quality = 0.373, support = 5.43, residual support = 154.6: HG3 LYS+ 33 - HN LYS+ 33 2.85 +/- 1.13 89.170% * 81.9218% (0.38 5.50 157.13) = 98.407% kept HB2 LEU 31 - HN LYS+ 33 5.10 +/- 0.16 10.503% * 11.2454% (0.25 1.14 0.02) = 1.591% kept HB3 LEU 73 - HN LYS+ 33 9.79 +/- 0.67 0.197% * 0.4176% (0.53 0.02 0.02) = 0.001% HG LEU 98 - HN LYS+ 33 12.28 +/- 1.24 0.058% * 0.6884% (0.87 0.02 0.02) = 0.001% HB VAL 42 - HN LYS+ 33 12.86 +/- 0.34 0.037% * 0.3558% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 33 16.83 +/- 1.50 0.008% * 0.4493% (0.57 0.02 0.02) = 0.000% HB3 ASP- 44 - HN LYS+ 33 17.59 +/- 0.59 0.006% * 0.4814% (0.61 0.02 0.02) = 0.000% QB ALA 84 - HN LYS+ 33 19.32 +/- 0.51 0.003% * 0.7508% (0.95 0.02 0.02) = 0.000% HB2 LEU 63 - HN LYS+ 33 17.92 +/- 0.85 0.005% * 0.3863% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LYS+ 33 19.61 +/- 0.90 0.003% * 0.6065% (0.76 0.02 0.02) = 0.000% HB3 LEU 80 - HN LYS+ 33 18.33 +/- 0.56 0.005% * 0.2979% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 33 20.26 +/- 1.12 0.003% * 0.3558% (0.45 0.02 0.02) = 0.000% QB ALA 124 - HN LYS+ 33 22.63 +/- 1.17 0.001% * 0.6065% (0.76 0.02 0.02) = 0.000% HB3 PRO 93 - HN LYS+ 33 23.81 +/- 0.91 0.001% * 0.7659% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 33 30.90 +/- 0.47 0.000% * 0.5134% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LYS+ 33 28.59 +/- 0.67 0.000% * 0.1571% (0.20 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 1101 (0.08, 7.95, 120.58 ppm): 3 chemical-shift based assignments, quality = 0.644, support = 0.0199, residual support = 0.0199: QD2 LEU 31 - HN LYS+ 33 5.22 +/- 0.32 99.741% * 25.0349% (0.65 0.02 0.02) = 99.608% kept QG2 VAL 83 - HN LYS+ 33 15.18 +/- 0.67 0.183% * 38.3570% (0.99 0.02 0.02) = 0.280% QD1 ILE 89 - HN LYS+ 33 17.78 +/- 1.16 0.076% * 36.6081% (0.95 0.02 0.02) = 0.111% Distance limit 4.51 A violated in 12 structures by 0.70 A, eliminated. Peak unassigned. Peak 1114 (4.00, 8.36, 120.50 ppm): 11 chemical-shift based assignments, quality = 0.573, support = 2.05, residual support = 5.52: HA GLN 32 - HN ASN 35 3.19 +/- 0.18 78.431% * 32.4105% (0.38 2.24 7.96) = 67.223% kept HA LYS+ 33 - HN ASN 35 4.05 +/- 0.11 19.657% * 63.0304% (0.98 1.67 0.54) = 32.765% kept HA GLU- 29 - HN ASN 35 8.25 +/- 0.26 0.269% * 0.7688% (1.00 0.02 0.02) = 0.005% HB2 SER 37 - HN ASN 35 6.36 +/- 0.53 1.516% * 0.1189% (0.15 0.02 0.02) = 0.005% HA VAL 70 - HN ASN 35 9.62 +/- 0.70 0.114% * 0.5888% (0.76 0.02 0.02) = 0.002% HA VAL 18 - HN ASN 35 14.02 +/- 0.61 0.011% * 0.7636% (0.99 0.02 0.02) = 0.000% HB2 SER 82 - HN ASN 35 22.13 +/- 0.59 0.001% * 0.7436% (0.97 0.02 0.02) = 0.000% HA GLN 116 - HN ASN 35 25.21 +/- 0.72 0.000% * 0.5888% (0.76 0.02 0.02) = 0.000% HA SER 48 - HN ASN 35 27.20 +/- 0.57 0.000% * 0.4984% (0.65 0.02 0.02) = 0.000% HA ALA 88 - HN ASN 35 27.40 +/- 0.91 0.000% * 0.3167% (0.41 0.02 0.02) = 0.000% HD2 PRO 52 - HN ASN 35 28.92 +/- 0.76 0.000% * 0.1715% (0.22 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1115 (4.10, 8.36, 120.50 ppm): 6 chemical-shift based assignments, quality = 0.955, support = 0.0198, residual support = 46.0: HA GLU- 36 - HN ASN 35 4.93 +/- 0.05 95.328% * 25.2403% (0.97 0.02 46.42) = 98.995% kept HA ASN 28 - HN ASN 35 8.22 +/- 0.35 4.647% * 5.1758% (0.20 0.02 0.02) = 0.990% HA LYS+ 81 - HN ASN 35 24.91 +/- 0.45 0.006% * 26.0958% (1.00 0.02 0.02) = 0.006% HA ALA 124 - HN ASN 35 24.68 +/- 0.82 0.006% * 20.9424% (0.80 0.02 0.02) = 0.005% HA ARG+ 54 - HN ASN 35 27.77 +/- 0.62 0.003% * 17.9653% (0.69 0.02 0.02) = 0.002% HA LEU 115 - HN ASN 35 22.84 +/- 0.68 0.010% * 4.5804% (0.18 0.02 0.02) = 0.002% Distance limit 4.00 A violated in 20 structures by 0.94 A, eliminated. Peak unassigned. Peak 1116 (2.92, 8.36, 120.50 ppm): 8 chemical-shift based assignments, quality = 0.324, support = 5.56, residual support = 53.2: O HB2 ASN 35 - HN ASN 35 2.64 +/- 0.62 98.245% * 41.8524% (0.31 5.63 54.39) = 97.743% kept QE LYS+ 33 - HN ASN 35 6.45 +/- 0.70 1.682% * 56.4182% (1.00 2.35 0.54) = 2.256% kept HB2 ASN 28 - HN ASN 35 10.54 +/- 0.32 0.050% * 0.4648% (0.97 0.02 0.02) = 0.001% HB2 ASN 69 - HN ASN 35 12.49 +/- 1.34 0.020% * 0.0843% (0.18 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASN 35 20.17 +/- 1.43 0.001% * 0.4178% (0.87 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ASN 35 22.21 +/- 1.07 0.001% * 0.3116% (0.65 0.02 0.02) = 0.000% HB2 ASP- 76 - HN ASN 35 21.14 +/- 0.67 0.001% * 0.1201% (0.25 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ASN 35 25.71 +/- 0.54 0.000% * 0.3308% (0.69 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.11 A, kept. Peak 1117 (1.28, 8.36, 120.50 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 3.25, residual support = 18.0: QB ALA 34 - HN ASN 35 2.91 +/- 0.11 98.740% * 97.9611% (0.92 3.25 17.97) = 99.996% kept HG3 LYS+ 38 - HN ASN 35 6.96 +/- 0.48 0.548% * 0.3693% (0.57 0.02 0.02) = 0.002% QG2 THR 39 - HN ASN 35 7.00 +/- 0.73 0.705% * 0.2013% (0.31 0.02 0.02) = 0.001% QG2 THR 23 - HN ASN 35 15.65 +/- 0.44 0.004% * 0.6394% (0.98 0.02 0.02) = 0.000% QG2 ILE 56 - HN ASN 35 19.42 +/- 0.59 0.001% * 0.4985% (0.76 0.02 0.02) = 0.000% QG2 THR 77 - HN ASN 35 18.87 +/- 0.47 0.001% * 0.1291% (0.20 0.02 0.02) = 0.000% QB ALA 91 - HN ASN 35 22.55 +/- 1.38 0.000% * 0.2013% (0.31 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 1118 (2.93, 7.61, 111.81 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 3.26, residual support = 95.9: O HB2 ASN 28 - HD21 ASN 28 3.69 +/- 0.08 99.634% * 97.6413% (0.97 3.26 95.92) = 99.998% kept HB2 ASP- 86 - HD21 ASN 28 11.60 +/- 1.29 0.134% * 0.5727% (0.92 0.02 0.02) = 0.001% QE LYS+ 33 - HD21 ASN 28 12.11 +/- 1.10 0.092% * 0.5564% (0.90 0.02 0.02) = 0.001% HB2 ASN 35 - HD21 ASN 28 11.45 +/- 0.93 0.129% * 0.3763% (0.61 0.02 0.02) = 0.000% HB2 ASP- 78 - HD21 ASN 28 17.67 +/- 0.66 0.009% * 0.2328% (0.38 0.02 0.02) = 0.000% QE LYS+ 65 - HD21 ASN 28 22.73 +/- 0.99 0.002% * 0.6204% (1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.15 A, kept. Peak 1119 (2.73, 7.61, 111.81 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 3.23, residual support = 95.9: O HB3 ASN 28 - HD21 ASN 28 4.09 +/- 0.24 99.226% * 98.5719% (0.90 3.23 95.92) = 99.995% kept HG2 GLN 30 - HD21 ASN 28 9.30 +/- 0.59 0.765% * 0.6788% (1.00 0.02 8.20) = 0.005% QE LYS+ 121 - HD21 ASN 28 22.44 +/- 2.25 0.005% * 0.4940% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HD21 ASN 28 22.70 +/- 0.86 0.004% * 0.2553% (0.38 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.39 A, kept. Peak 1120 (1.06, 7.61, 111.81 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 1.87, residual support = 13.3: QG2 VAL 24 - HD21 ASN 28 2.32 +/- 0.30 99.997% * 96.9212% (0.76 1.87 13.28) = 100.000% kept QG2 VAL 108 - HD21 ASN 28 15.24 +/- 1.41 0.002% * 0.3389% (0.25 0.02 0.02) = 0.000% HG LEU 63 - HD21 ASN 28 20.66 +/- 0.73 0.000% * 1.2187% (0.90 0.02 0.02) = 0.000% HB2 LEU 104 - HD21 ASN 28 18.80 +/- 0.79 0.001% * 0.2097% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 112 - HD21 ASN 28 28.06 +/- 1.36 0.000% * 1.3115% (0.97 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 1121 (4.49, 8.80, 115.33 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.34, residual support = 46.8: O HA TRP 27 - HN ASN 28 3.62 +/- 0.01 99.994% * 99.1644% (1.00 5.34 46.83) = 100.000% kept HA ALA 91 - HN ASN 28 20.54 +/- 1.17 0.003% * 0.3428% (0.92 0.02 0.02) = 0.000% HA VAL 107 - HN ASN 28 21.93 +/- 0.73 0.002% * 0.2974% (0.80 0.02 0.02) = 0.000% HA PRO 52 - HN ASN 28 26.17 +/- 0.66 0.001% * 0.1954% (0.53 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1122 (3.76, 8.80, 115.33 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.14, residual support = 13.3: HA VAL 24 - HN ASN 28 4.07 +/- 0.14 99.954% * 99.4012% (0.92 5.14 13.28) = 100.000% kept HA LYS+ 38 - HN ASN 28 15.64 +/- 0.62 0.033% * 0.1723% (0.41 0.02 0.02) = 0.000% HA ALA 61 - HN ASN 28 19.62 +/- 0.77 0.008% * 0.1723% (0.41 0.02 0.02) = 0.000% HD2 PRO 68 - HN ASN 28 21.66 +/- 0.99 0.005% * 0.2542% (0.61 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1124 (3.57, 8.80, 115.33 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 5.59, residual support = 46.8: HB2 TRP 27 - HN ASN 28 3.03 +/- 0.07 99.990% * 99.2745% (0.80 5.59 46.83) = 100.000% kept HA THR 77 - HN ASN 28 14.22 +/- 0.53 0.010% * 0.3704% (0.84 0.02 0.02) = 0.000% HD2 PRO 93 - HN ASN 28 22.12 +/- 0.74 0.001% * 0.3551% (0.80 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 1125 (2.93, 8.80, 115.33 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 6.66, residual support = 95.9: O HB2 ASN 28 - HN ASN 28 2.27 +/- 0.13 99.969% * 98.8313% (0.97 6.66 95.92) = 100.000% kept QE LYS+ 33 - HN ASN 28 9.91 +/- 1.19 0.019% * 0.2757% (0.90 0.02 0.02) = 0.000% HB2 ASN 35 - HN ASN 28 11.15 +/- 0.88 0.008% * 0.1865% (0.61 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ASN 28 13.81 +/- 1.49 0.003% * 0.2838% (0.92 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ASN 28 17.56 +/- 0.64 0.001% * 0.1154% (0.38 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASN 28 21.21 +/- 1.10 0.000% * 0.3074% (1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 1126 (2.73, 8.80, 115.33 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 6.45, residual support = 95.9: O HB3 ASN 28 - HN ASN 28 3.50 +/- 0.02 96.522% * 99.2799% (0.90 6.45 95.92) = 99.988% kept HG2 GLN 30 - HN ASN 28 6.22 +/- 0.49 3.475% * 0.3423% (1.00 0.02 8.20) = 0.012% QE LYS+ 121 - HN ASN 28 23.05 +/- 2.26 0.001% * 0.2491% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HN ASN 28 22.49 +/- 0.77 0.001% * 0.1287% (0.38 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 1127 (2.19, 8.80, 115.33 ppm): 6 chemical-shift based assignments, quality = 0.477, support = 2.78, residual support = 19.8: HG3 GLU- 29 - HN ASN 28 5.00 +/- 0.28 62.702% * 45.5500% (0.20 3.98 30.10) = 59.998% kept HB2 GLU- 25 - HN ASN 28 5.47 +/- 0.15 36.881% * 51.6238% (0.90 0.99 4.26) = 39.997% kept HB2 MET 96 - HN ASN 28 12.81 +/- 0.79 0.248% * 0.3572% (0.31 0.02 0.02) = 0.002% QG GLN 17 - HN ASN 28 15.70 +/- 1.41 0.078% * 0.9267% (0.80 0.02 0.02) = 0.002% HB2 LYS+ 38 - HN ASN 28 16.73 +/- 1.66 0.053% * 0.7019% (0.61 0.02 0.02) = 0.001% HB VAL 70 - HN ASN 28 17.22 +/- 0.42 0.038% * 0.8404% (0.73 0.02 0.02) = 0.001% Distance limit 4.52 A violated in 0 structures by 0.13 A, kept. Peak 1128 (1.09, 8.80, 115.33 ppm): 5 chemical-shift based assignments, quality = 0.462, support = 3.48, residual support = 13.3: QG2 VAL 24 - HN ASN 28 3.78 +/- 0.13 87.251% * 60.0181% (0.45 3.65 13.28) = 91.392% kept QG1 VAL 24 - HN ASN 28 5.24 +/- 0.24 12.738% * 38.7209% (0.61 1.74 13.28) = 8.608% kept QG1 VAL 107 - HN ASN 28 18.43 +/- 0.50 0.007% * 0.6774% (0.92 0.02 0.02) = 0.000% HG LEU 63 - HN ASN 28 20.32 +/- 0.81 0.004% * 0.2265% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN ASN 28 29.17 +/- 0.56 0.000% * 0.3572% (0.49 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 1129 (0.61, 8.80, 115.33 ppm): 7 chemical-shift based assignments, quality = 0.209, support = 3.47, residual support = 2.41: QD1 LEU 73 - HN ASN 28 5.13 +/- 0.32 71.335% * 52.1999% (0.15 4.03 2.91) = 80.959% kept QD2 LEU 80 - HN ASN 28 6.45 +/- 0.35 20.007% * 43.0685% (0.45 1.14 0.32) = 18.734% kept QG1 VAL 83 - HN ASN 28 7.59 +/- 0.72 8.207% * 1.6764% (1.00 0.02 0.02) = 0.299% QG2 ILE 89 - HN ASN 28 13.01 +/- 1.01 0.299% * 0.9512% (0.57 0.02 0.02) = 0.006% QD1 LEU 104 - HN ASN 28 17.48 +/- 0.56 0.046% * 1.1541% (0.69 0.02 0.02) = 0.001% QD1 LEU 63 - HN ASN 28 15.51 +/- 0.39 0.092% * 0.2592% (0.15 0.02 0.02) = 0.001% QD2 LEU 115 - HN ASN 28 21.34 +/- 0.71 0.014% * 0.6907% (0.41 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.18 A, kept. Peak 1130 (3.77, 7.73, 123.24 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 3.15, residual support = 22.0: HA VAL 24 - HN TRP 27 3.25 +/- 0.05 99.981% * 99.0593% (0.99 3.15 22.00) = 100.000% kept HA LYS+ 38 - HN TRP 27 17.12 +/- 0.33 0.005% * 0.4609% (0.73 0.02 0.02) = 0.000% HA VAL 24 - HN ALA 91 16.31 +/- 1.32 0.007% * 0.0777% (0.12 0.02 0.02) = 0.000% HA ALA 61 - HN TRP 27 18.30 +/- 0.78 0.003% * 0.1112% (0.18 0.02 0.02) = 0.000% HD2 PRO 68 - HN TRP 27 21.53 +/- 0.94 0.001% * 0.1959% (0.31 0.02 0.02) = 0.000% HA ALA 61 - HN ALA 91 19.92 +/- 0.59 0.002% * 0.0137% (0.02 0.02 0.02) = 0.000% HA LYS+ 38 - HN ALA 91 29.06 +/- 1.62 0.000% * 0.0570% (0.09 0.02 0.02) = 0.000% HD2 PRO 68 - HN ALA 91 28.57 +/- 0.92 0.000% * 0.0242% (0.04 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1131 (3.56, 7.73, 123.24 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 5.18, residual support = 95.3: O HB2 TRP 27 - HN TRP 27 2.03 +/- 0.01 99.865% * 99.2928% (0.99 5.18 95.26) = 100.000% kept HD2 PRO 93 - HN ALA 91 7.45 +/- 0.58 0.047% * 0.0474% (0.12 0.02 0.02) = 0.000% HA THR 77 - HN ALA 91 6.78 +/- 0.58 0.086% * 0.0252% (0.07 0.02 0.02) = 0.000% HA THR 77 - HN TRP 27 12.80 +/- 0.53 0.002% * 0.2036% (0.53 0.02 0.02) = 0.000% HD2 PRO 93 - HN TRP 27 21.22 +/- 0.65 0.000% * 0.3836% (0.99 0.02 0.02) = 0.000% HB2 TRP 27 - HN ALA 91 17.32 +/- 1.26 0.000% * 0.0474% (0.12 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 1132 (2.99, 7.73, 123.24 ppm): 14 chemical-shift based assignments, quality = 0.991, support = 5.44, residual support = 95.3: O HB3 TRP 27 - HN TRP 27 3.06 +/- 0.03 99.958% * 98.7455% (0.99 5.44 95.26) = 100.000% kept QE LYS+ 106 - HN TRP 27 17.81 +/- 2.10 0.003% * 0.2223% (0.61 0.02 0.02) = 0.000% HB2 PHE 97 - HN TRP 27 18.69 +/- 0.55 0.002% * 0.3592% (0.98 0.02 0.02) = 0.000% HB3 PHE 60 - HN TRP 27 16.80 +/- 0.83 0.004% * 0.1507% (0.41 0.02 0.02) = 0.000% QE LYS+ 106 - HN ALA 91 14.37 +/- 2.08 0.015% * 0.0275% (0.07 0.02 0.02) = 0.000% QE LYS+ 99 - HN TRP 27 18.51 +/- 0.49 0.002% * 0.1928% (0.53 0.02 0.02) = 0.000% QE LYS+ 38 - HN TRP 27 17.93 +/- 1.59 0.003% * 0.1019% (0.28 0.02 0.02) = 0.000% HB3 TRP 27 - HN ALA 91 17.07 +/- 1.19 0.004% * 0.0449% (0.12 0.02 0.02) = 0.000% HB3 PHE 60 - HN ALA 91 15.94 +/- 0.84 0.005% * 0.0186% (0.05 0.02 0.02) = 0.000% QE LYS+ 102 - HN TRP 27 19.75 +/- 1.23 0.002% * 0.0496% (0.14 0.02 0.02) = 0.000% HB2 PHE 97 - HN ALA 91 19.64 +/- 1.18 0.002% * 0.0444% (0.12 0.02 0.02) = 0.000% QE LYS+ 99 - HN ALA 91 24.37 +/- 1.18 0.000% * 0.0238% (0.07 0.02 0.02) = 0.000% QE LYS+ 102 - HN ALA 91 23.68 +/- 1.39 0.000% * 0.0061% (0.02 0.02 0.02) = 0.000% QE LYS+ 38 - HN ALA 91 28.53 +/- 2.16 0.000% * 0.0126% (0.03 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 1133 (2.60, 7.73, 123.24 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 0.75, residual support = 1.5: HB3 CYS 21 - HN TRP 27 3.61 +/- 0.36 99.943% * 96.3524% (0.53 0.75 1.50) = 99.999% kept HG2 MET 96 - HN TRP 27 15.02 +/- 1.03 0.025% * 2.9638% (0.61 0.02 0.02) = 0.001% HG2 MET 96 - HN ALA 91 15.66 +/- 1.37 0.022% * 0.3662% (0.07 0.02 0.02) = 0.000% HB3 CYS 21 - HN ALA 91 17.37 +/- 0.91 0.010% * 0.3177% (0.07 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1135 (1.50, 7.73, 123.24 ppm): 20 chemical-shift based assignments, quality = 0.98, support = 4.4, residual support = 22.0: QG2 THR 26 - HN TRP 27 2.77 +/- 0.22 99.938% * 97.5631% (0.98 4.40 22.01) = 100.000% kept HB2 LYS+ 74 - HN TRP 27 10.97 +/- 0.39 0.031% * 0.3622% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN TRP 27 13.60 +/- 0.43 0.008% * 0.0792% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN TRP 27 20.61 +/- 1.23 0.001% * 0.4513% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN ALA 91 15.70 +/- 0.62 0.004% * 0.0448% (0.10 0.02 0.02) = 0.000% HB3 LEU 40 - HN TRP 27 17.69 +/- 0.64 0.002% * 0.0895% (0.20 0.02 0.02) = 0.000% QD LYS+ 66 - HN TRP 27 22.53 +/- 0.45 0.000% * 0.3457% (0.76 0.02 0.02) = 0.000% QG2 THR 26 - HN ALA 91 17.07 +/- 0.85 0.002% * 0.0548% (0.12 0.02 0.02) = 0.000% HG LEU 104 - HN TRP 27 20.23 +/- 0.90 0.001% * 0.1258% (0.28 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN TRP 27 25.53 +/- 1.50 0.000% * 0.4513% (1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN ALA 91 13.88 +/- 0.97 0.008% * 0.0098% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN ALA 91 15.62 +/- 0.40 0.004% * 0.0111% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 121 - HN TRP 27 24.66 +/- 0.76 0.000% * 0.1258% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN TRP 27 25.25 +/- 0.70 0.000% * 0.0895% (0.20 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN ALA 91 23.64 +/- 0.74 0.000% * 0.0558% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN ALA 91 23.91 +/- 1.00 0.000% * 0.0558% (0.12 0.02 0.02) = 0.000% QD LYS+ 66 - HN ALA 91 24.69 +/- 0.80 0.000% * 0.0427% (0.09 0.02 0.02) = 0.000% HG LEU 104 - HN ALA 91 24.41 +/- 1.30 0.000% * 0.0155% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 121 - HN ALA 91 24.43 +/- 0.89 0.000% * 0.0155% (0.03 0.02 0.02) = 0.000% HB3 LEU 40 - HN ALA 91 25.19 +/- 1.08 0.000% * 0.0111% (0.02 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1136 (0.58, 7.73, 123.24 ppm): 16 chemical-shift based assignments, quality = 0.956, support = 3.26, residual support = 27.1: QD1 LEU 73 - HN TRP 27 4.93 +/- 0.38 49.173% * 78.1134% (1.00 3.70 32.92) = 81.952% kept QD2 LEU 80 - HN TRP 27 5.08 +/- 0.33 41.718% * 20.2629% (0.76 1.25 0.65) = 18.036% kept QG1 VAL 83 - HN TRP 27 7.12 +/- 0.83 6.385% * 0.0653% (0.15 0.02 0.02) = 0.009% QG2 VAL 41 - HN TRP 27 8.69 +/- 0.34 1.567% * 0.0573% (0.14 0.02 0.02) = 0.002% QD1 LEU 63 - HN TRP 27 15.20 +/- 0.45 0.053% * 0.4223% (1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 91 11.17 +/- 1.05 0.392% * 0.0400% (0.09 0.02 0.02) = 0.000% QD2 LEU 63 - HN TRP 27 16.66 +/- 0.73 0.031% * 0.2567% (0.61 0.02 0.02) = 0.000% QD1 LEU 104 - HN TRP 27 18.29 +/- 0.47 0.018% * 0.2227% (0.53 0.02 0.02) = 0.000% QG1 VAL 83 - HN ALA 91 10.66 +/- 0.41 0.448% * 0.0081% (0.02 0.02 0.02) = 0.000% QD1 LEU 73 - HN ALA 91 15.15 +/- 1.06 0.058% * 0.0522% (0.12 0.02 0.02) = 0.000% QD2 LEU 115 - HN TRP 27 20.71 +/- 0.72 0.008% * 0.3389% (0.80 0.02 0.02) = 0.000% QD1 LEU 63 - HN ALA 91 15.35 +/- 0.62 0.051% * 0.0522% (0.12 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 91 16.20 +/- 0.42 0.037% * 0.0419% (0.10 0.02 0.02) = 0.000% QD2 LEU 63 - HN ALA 91 17.06 +/- 0.79 0.028% * 0.0317% (0.07 0.02 0.02) = 0.000% QG2 VAL 41 - HN ALA 91 17.32 +/- 1.22 0.026% * 0.0071% (0.02 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 91 21.71 +/- 0.95 0.006% * 0.0275% (0.07 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.44 A, kept. Peak 1137 (0.14, 7.73, 123.24 ppm): 4 chemical-shift based assignments, quality = 0.94, support = 0.0199, residual support = 2.11: QG2 VAL 75 - HN TRP 27 6.04 +/- 0.58 93.098% * 43.3149% (0.95 0.02 2.16) = 97.663% kept QG2 VAL 42 - HN TRP 27 12.52 +/- 0.85 1.475% * 45.6877% (1.00 0.02 0.02) = 1.632% kept QG2 VAL 75 - HN ALA 91 10.60 +/- 1.14 5.122% * 5.3521% (0.12 0.02 0.02) = 0.664% QG2 VAL 42 - HN ALA 91 16.25 +/- 1.00 0.306% * 5.6453% (0.12 0.02 0.02) = 0.042% Distance limit 4.39 A violated in 19 structures by 1.63 A, eliminated. Peak unassigned. Peak 1138 (4.49, 10.20, 129.00 ppm): 4 chemical-shift based assignments, quality = 0.996, support = 0.02, residual support = 95.1: HA TRP 27 - HE1 TRP 27 5.93 +/- 0.11 99.747% * 30.5528% (1.00 0.02 95.26) = 99.783% kept HA VAL 107 - HE1 TRP 27 18.40 +/- 0.96 0.126% * 25.5766% (0.84 0.02 0.02) = 0.106% HA ALA 91 - HE1 TRP 27 18.94 +/- 1.07 0.106% * 28.9660% (0.95 0.02 0.02) = 0.100% HA PRO 52 - HE1 TRP 27 24.56 +/- 0.96 0.021% * 14.9047% (0.49 0.02 0.02) = 0.010% Distance limit 4.74 A violated in 20 structures by 1.19 A, eliminated. Peak unassigned. Peak 1139 (0.59, 10.20, 129.00 ppm): 7 chemical-shift based assignments, quality = 0.869, support = 2.38, residual support = 32.6: QD1 LEU 73 - HE1 TRP 27 4.57 +/- 0.11 89.747% * 80.4767% (0.87 2.40 32.92) = 98.869% kept QD2 LEU 80 - HE1 TRP 27 7.53 +/- 0.33 4.786% * 16.8754% (0.99 0.44 0.65) = 1.106% kept QG1 VAL 83 - HE1 TRP 27 7.52 +/- 0.51 5.138% * 0.3181% (0.41 0.02 0.02) = 0.022% QD1 LEU 63 - HE1 TRP 27 13.44 +/- 0.34 0.143% * 0.6713% (0.87 0.02 0.02) = 0.001% QD1 LEU 104 - HE1 TRP 27 14.56 +/- 0.55 0.089% * 0.6713% (0.87 0.02 0.02) = 0.001% QD2 LEU 63 - HE1 TRP 27 14.94 +/- 0.80 0.080% * 0.2152% (0.28 0.02 0.02) = 0.000% QD2 LEU 115 - HE1 TRP 27 19.33 +/- 0.77 0.016% * 0.7721% (1.00 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.19 A, kept. Peak 1140 (0.05, 10.20, 129.00 ppm): 2 chemical-shift based assignments, quality = 0.389, support = 1.85, residual support = 15.0: QD2 LEU 31 - HE1 TRP 27 3.28 +/- 0.47 91.033% * 42.5720% (0.31 1.98 15.81) = 88.271% kept QG2 VAL 43 - HE1 TRP 27 5.57 +/- 0.74 8.967% * 57.4280% (0.99 0.83 8.95) = 11.729% kept Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1141 (2.19, 8.12, 116.43 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 5.36, residual support = 27.6: HB2 GLU- 25 - HN THR 26 2.59 +/- 0.13 97.568% * 98.9145% (0.90 5.36 27.60) = 99.998% kept HG3 GLU- 29 - HN THR 26 4.88 +/- 0.37 2.426% * 0.0814% (0.20 0.02 2.18) = 0.002% QG GLN 17 - HN THR 26 15.73 +/- 1.43 0.002% * 0.3293% (0.80 0.02 0.02) = 0.000% HB2 MET 96 - HN THR 26 15.76 +/- 0.67 0.002% * 0.1269% (0.31 0.02 0.02) = 0.000% HB VAL 70 - HN THR 26 19.57 +/- 0.53 0.001% * 0.2986% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN THR 26 20.07 +/- 2.02 0.001% * 0.2494% (0.61 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 1142 (2.02, 8.12, 116.43 ppm): 14 chemical-shift based assignments, quality = 0.566, support = 5.27, residual support = 27.6: HB3 GLU- 25 - HN THR 26 3.23 +/- 0.16 98.468% * 95.5107% (0.57 5.27 27.60) = 99.992% kept HG3 GLN 30 - HN THR 26 7.30 +/- 1.03 1.207% * 0.5345% (0.84 0.02 4.77) = 0.007% HB2 GLN 30 - HN THR 26 9.03 +/- 0.47 0.228% * 0.3367% (0.53 0.02 4.77) = 0.001% HB ILE 19 - HN THR 26 10.62 +/- 0.52 0.082% * 0.1266% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN THR 26 16.58 +/- 0.86 0.006% * 0.4891% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HN THR 26 17.00 +/- 0.30 0.005% * 0.4891% (0.76 0.02 0.02) = 0.000% HB3 PRO 68 - HN THR 26 23.82 +/- 1.43 0.001% * 0.6385% (1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HN THR 26 21.95 +/- 1.09 0.001% * 0.3881% (0.61 0.02 0.02) = 0.000% HB VAL 108 - HN THR 26 22.77 +/- 1.17 0.001% * 0.1975% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN THR 26 29.07 +/- 0.96 0.000% * 0.5345% (0.84 0.02 0.02) = 0.000% HB ILE 119 - HN THR 26 27.94 +/- 0.54 0.000% * 0.3367% (0.53 0.02 0.02) = 0.000% QB GLU- 114 - HN THR 26 25.13 +/- 0.74 0.000% * 0.1596% (0.25 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN THR 26 26.47 +/- 1.10 0.000% * 0.1596% (0.25 0.02 0.02) = 0.000% HG2 PRO 68 - HN THR 26 24.66 +/- 0.68 0.001% * 0.0987% (0.15 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1143 (1.50, 8.12, 116.43 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 4.46, residual support = 35.2: QG2 THR 26 - HN THR 26 3.32 +/- 0.08 99.963% * 98.0841% (0.95 4.46 35.21) = 100.000% kept HB2 LYS+ 74 - HN THR 26 12.78 +/- 0.48 0.033% * 0.4611% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN THR 26 22.51 +/- 1.29 0.001% * 0.4172% (0.90 0.02 0.02) = 0.000% HB3 LEU 40 - HN THR 26 20.14 +/- 0.70 0.002% * 0.2086% (0.45 0.02 0.02) = 0.000% QD LYS+ 66 - HN THR 26 24.51 +/- 0.46 0.001% * 0.2086% (0.45 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN THR 26 28.14 +/- 1.50 0.000% * 0.3885% (0.84 0.02 0.02) = 0.000% QB ALA 120 - HN THR 26 26.31 +/- 0.37 0.000% * 0.1160% (0.25 0.02 0.02) = 0.000% HG LEU 115 - HN THR 26 27.60 +/- 0.89 0.000% * 0.1160% (0.25 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 1144 (1.32, 8.12, 116.43 ppm): 10 chemical-shift based assignments, quality = 0.611, support = 0.0196, residual support = 0.0196: HB2 LEU 31 - HN THR 26 9.13 +/- 0.38 51.166% * 11.0578% (0.69 0.02 0.02) = 57.612% kept HB3 LEU 80 - HN THR 26 9.52 +/- 0.29 39.762% * 8.4695% (0.53 0.02 0.02) = 34.292% kept QG2 THR 77 - HN THR 26 13.38 +/- 0.64 5.359% * 7.8357% (0.49 0.02 0.02) = 4.276% kept QB ALA 88 - HN THR 26 17.42 +/- 0.98 1.121% * 13.9639% (0.87 0.02 0.02) = 1.594% kept HG2 LYS+ 38 - HN THR 26 19.83 +/- 1.17 0.524% * 16.0623% (1.00 0.02 0.02) = 0.856% HB3 ASP- 44 - HN THR 26 16.82 +/- 0.67 1.355% * 4.9686% (0.31 0.02 0.02) = 0.686% HG2 LYS+ 99 - HN THR 26 22.76 +/- 0.55 0.213% * 15.5357% (0.97 0.02 0.02) = 0.337% HB2 LEU 63 - HN THR 26 20.66 +/- 0.69 0.385% * 6.6181% (0.41 0.02 0.02) = 0.260% HG2 LYS+ 111 - HN THR 26 28.62 +/- 0.78 0.054% * 12.3026% (0.76 0.02 0.02) = 0.068% QB ALA 124 - HN THR 26 28.04 +/- 0.72 0.061% * 3.1858% (0.20 0.02 0.02) = 0.020% Distance limit 4.45 A violated in 20 structures by 3.72 A, eliminated. Peak unassigned. Peak 1145 (3.76, 8.78, 120.28 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.63, residual support = 37.1: O HA VAL 24 - HN GLU- 25 3.56 +/- 0.03 99.994% * 99.4528% (0.92 5.63 37.08) = 100.000% kept HA LYS+ 38 - HN GLU- 25 20.27 +/- 0.52 0.003% * 0.1575% (0.41 0.02 0.02) = 0.000% HA ALA 61 - HN GLU- 25 21.56 +/- 0.74 0.002% * 0.1575% (0.41 0.02 0.02) = 0.000% HD2 PRO 68 - HN GLU- 25 25.39 +/- 0.98 0.001% * 0.2323% (0.61 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1146 (2.18, 8.78, 120.28 ppm): 7 chemical-shift based assignments, quality = 0.607, support = 6.08, residual support = 126.2: O HB2 GLU- 25 - HN GLU- 25 2.71 +/- 0.42 99.300% * 98.5695% (0.61 6.08 126.19) = 99.998% kept HG3 GLU- 29 - HN GLU- 25 6.73 +/- 0.31 0.589% * 0.2397% (0.45 0.02 0.02) = 0.001% HB3 GLU- 29 - HN GLU- 25 8.84 +/- 0.11 0.107% * 0.0825% (0.15 0.02 0.02) = 0.000% QG GLN 17 - HN GLU- 25 17.68 +/- 1.36 0.002% * 0.2603% (0.49 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLU- 25 21.36 +/- 1.77 0.001% * 0.4795% (0.90 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLU- 25 19.66 +/- 1.05 0.001% * 0.1487% (0.28 0.02 0.02) = 0.000% HB VAL 70 - HN GLU- 25 21.03 +/- 0.49 0.001% * 0.2198% (0.41 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.01 A, kept. Peak 1147 (2.02, 8.78, 120.28 ppm): 14 chemical-shift based assignments, quality = 0.566, support = 5.95, residual support = 126.2: O HB3 GLU- 25 - HN GLU- 25 2.55 +/- 0.65 99.851% * 95.9984% (0.57 5.95 126.19) = 99.999% kept HG3 GLN 30 - HN GLU- 25 9.53 +/- 1.12 0.081% * 0.4765% (0.84 0.02 0.02) = 0.000% HB2 GLN 30 - HN GLU- 25 10.98 +/- 0.53 0.046% * 0.3001% (0.53 0.02 0.02) = 0.000% HB ILE 19 - HN GLU- 25 12.56 +/- 0.45 0.017% * 0.1129% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN GLU- 25 18.64 +/- 0.87 0.002% * 0.4359% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HN GLU- 25 19.04 +/- 0.28 0.001% * 0.4359% (0.76 0.02 0.02) = 0.000% HB3 GLU- 100 - HN GLU- 25 22.63 +/- 1.05 0.001% * 0.3460% (0.61 0.02 0.02) = 0.000% HB3 PRO 68 - HN GLU- 25 25.74 +/- 1.28 0.000% * 0.5692% (1.00 0.02 0.02) = 0.000% HB VAL 108 - HN GLU- 25 21.97 +/- 1.22 0.001% * 0.1761% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN GLU- 25 28.74 +/- 0.97 0.000% * 0.4765% (0.84 0.02 0.02) = 0.000% QB GLU- 114 - HN GLU- 25 24.91 +/- 0.72 0.000% * 0.1422% (0.25 0.02 0.02) = 0.000% HB ILE 119 - HN GLU- 25 28.60 +/- 0.53 0.000% * 0.3001% (0.53 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN GLU- 25 26.67 +/- 1.13 0.000% * 0.1422% (0.25 0.02 0.02) = 0.000% HG2 PRO 68 - HN GLU- 25 26.47 +/- 0.77 0.000% * 0.0880% (0.15 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.02 A, kept. Peak 1148 (1.29, 8.78, 120.28 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 3.31, residual support = 6.37: QG2 THR 23 - HN GLU- 25 4.13 +/- 0.17 99.665% * 98.6344% (0.73 3.31 6.37) = 99.999% kept QG2 THR 77 - HN GLU- 25 12.53 +/- 0.72 0.139% * 0.5955% (0.73 0.02 0.02) = 0.001% QB ALA 34 - HN GLU- 25 12.41 +/- 0.33 0.141% * 0.3078% (0.38 0.02 0.02) = 0.000% QB ALA 88 - HN GLU- 25 15.59 +/- 1.07 0.039% * 0.2797% (0.34 0.02 0.02) = 0.000% QG2 ILE 56 - HN GLU- 25 17.85 +/- 0.55 0.016% * 0.1826% (0.22 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.02 A, kept. Peak 1149 (1.07, 8.78, 120.28 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.79, residual support = 37.1: QG2 VAL 24 - HN GLU- 25 3.29 +/- 0.30 99.997% * 99.2742% (0.97 4.79 37.08) = 100.000% kept HG LEU 63 - HN GLU- 25 23.14 +/- 0.84 0.001% * 0.3723% (0.87 0.02 0.02) = 0.000% QG1 VAL 107 - HN GLU- 25 20.45 +/- 0.46 0.002% * 0.1611% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 112 - HN GLU- 25 29.53 +/- 1.18 0.000% * 0.1924% (0.45 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 1150 (2.52, 8.78, 120.28 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 5.36, residual support = 126.2: HG2 GLU- 25 - HN GLU- 25 3.85 +/- 0.35 99.948% * 99.4402% (0.97 5.36 126.19) = 100.000% kept HB3 TRP 87 - HN GLU- 25 15.03 +/- 1.83 0.045% * 0.1187% (0.31 0.02 0.02) = 0.000% HB3 PHE 95 - HN GLU- 25 19.75 +/- 0.59 0.006% * 0.1872% (0.49 0.02 0.02) = 0.000% HG2 GLN 116 - HN GLU- 25 30.58 +/- 0.77 0.000% * 0.1581% (0.41 0.02 0.02) = 0.000% HG3 GLN 116 - HN GLU- 25 31.82 +/- 0.56 0.000% * 0.0959% (0.25 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1151 (3.76, 9.21, 123.27 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 4.34, residual support = 65.6: O HA VAL 24 - HN VAL 24 2.77 +/- 0.02 99.999% * 99.2918% (0.92 4.34 65.59) = 100.000% kept HA ALA 61 - HN VAL 24 20.33 +/- 0.66 0.001% * 0.2038% (0.41 0.02 0.02) = 0.000% HA LYS+ 38 - HN VAL 24 21.11 +/- 0.55 0.001% * 0.2038% (0.41 0.02 0.02) = 0.000% HD2 PRO 68 - HN VAL 24 25.21 +/- 0.97 0.000% * 0.3007% (0.61 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 1152 (2.12, 9.21, 123.27 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 4.68, residual support = 65.6: O HB VAL 24 - HN VAL 24 2.32 +/- 0.27 99.873% * 98.7873% (0.95 4.68 65.59) = 100.000% kept HB3 GLU- 79 - HN VAL 24 7.86 +/- 1.07 0.122% * 0.0688% (0.15 0.02 0.02) = 0.000% QB GLN 32 - HN VAL 24 12.58 +/- 0.34 0.005% * 0.4001% (0.90 0.02 0.02) = 0.000% HG3 GLU- 100 - HN VAL 24 23.31 +/- 0.62 0.000% * 0.4373% (0.98 0.02 0.02) = 0.000% HB2 PRO 68 - HN VAL 24 25.54 +/- 0.87 0.000% * 0.3065% (0.69 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 1153 (1.29, 9.21, 123.27 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 5.43, residual support = 25.3: QG2 THR 23 - HN VAL 24 3.78 +/- 0.19 99.595% * 99.1630% (0.73 5.43 25.32) = 99.999% kept QG2 THR 77 - HN VAL 24 10.36 +/- 0.75 0.271% * 0.3650% (0.73 0.02 0.02) = 0.001% QB ALA 34 - HN VAL 24 12.95 +/- 0.31 0.065% * 0.1886% (0.38 0.02 0.02) = 0.000% QB ALA 88 - HN VAL 24 13.65 +/- 1.00 0.052% * 0.1715% (0.34 0.02 0.02) = 0.000% QG2 ILE 56 - HN VAL 24 16.10 +/- 0.55 0.018% * 0.1119% (0.22 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1154 (1.10, 9.21, 123.27 ppm): 6 chemical-shift based assignments, quality = 0.872, support = 4.13, residual support = 65.6: QG1 VAL 24 - HN VAL 24 2.37 +/- 0.43 88.554% * 77.1700% (0.90 4.09 65.59) = 96.464% kept QG2 VAL 24 - HN VAL 24 3.60 +/- 0.11 11.439% * 21.8985% (0.20 5.26 65.59) = 3.536% kept HB3 LEU 31 - HN VAL 24 12.07 +/- 0.36 0.007% * 0.0937% (0.22 0.02 0.02) = 0.000% QG1 VAL 107 - HN VAL 24 19.18 +/- 0.45 0.000% * 0.4173% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN VAL 24 28.56 +/- 0.86 0.000% * 0.3371% (0.80 0.02 0.02) = 0.000% HG13 ILE 119 - HN VAL 24 24.71 +/- 0.59 0.000% * 0.0833% (0.20 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1155 (0.58, 9.21, 123.27 ppm): 8 chemical-shift based assignments, quality = 0.75, support = 2.97, residual support = 8.99: QD2 LEU 80 - HN VAL 24 2.30 +/- 0.32 81.828% * 87.5493% (0.76 3.00 9.17) = 97.693% kept QG1 VAL 83 - HN VAL 24 3.97 +/- 1.17 18.098% * 9.3467% (0.15 1.59 1.14) = 2.307% kept QD1 LEU 73 - HN VAL 24 7.75 +/- 0.33 0.067% * 0.7620% (1.00 0.02 0.02) = 0.001% QG2 VAL 41 - HN VAL 24 11.56 +/- 0.41 0.006% * 0.1034% (0.14 0.02 0.02) = 0.000% QD1 LEU 63 - HN VAL 24 16.80 +/- 0.45 0.001% * 0.7620% (1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HN VAL 24 18.46 +/- 0.64 0.000% * 0.4632% (0.61 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 24 21.62 +/- 0.70 0.000% * 0.6115% (0.80 0.02 0.02) = 0.000% QD1 LEU 104 - HN VAL 24 20.63 +/- 0.41 0.000% * 0.4018% (0.53 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 1156 (3.49, 7.33, 104.59 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 5.04, residual support = 23.6: HB2 HIS 22 - HN THR 23 4.46 +/- 0.06 99.978% * 99.6130% (0.99 5.04 23.62) = 100.000% kept HA LEU 63 - HN THR 23 20.73 +/- 0.46 0.010% * 0.3330% (0.84 0.02 0.02) = 0.000% HA2 GLY 101 - HN THR 23 20.36 +/- 1.74 0.012% * 0.0540% (0.14 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.06 A, kept. Peak 1157 (3.23, 7.33, 104.59 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 5.66, residual support = 23.6: HB3 HIS 22 - HN THR 23 3.71 +/- 0.12 99.991% * 99.7190% (0.76 5.66 23.62) = 100.000% kept HB2 PHE 95 - HN THR 23 18.48 +/- 0.45 0.007% * 0.0913% (0.20 0.02 0.02) = 0.000% HD3 ARG+ 54 - HN THR 23 22.32 +/- 1.91 0.002% * 0.1897% (0.41 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1158 (2.58, 7.33, 104.59 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 1.95, residual support = 4.03: HB3 CYS 21 - HN THR 23 3.52 +/- 0.57 100.000% *100.0000% (1.00 1.95 4.03) = 100.000% kept Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 1159 (1.49, 7.33, 104.59 ppm): 8 chemical-shift based assignments, quality = 0.726, support = 2.12, residual support = 14.3: QG2 THR 26 - HN THR 23 3.15 +/- 0.24 99.849% * 94.9652% (0.73 2.12 14.28) = 99.998% kept HB2 LYS+ 74 - HN THR 23 9.59 +/- 0.43 0.146% * 1.1670% (0.95 0.02 0.02) = 0.002% HB3 LEU 40 - HN THR 23 19.86 +/- 0.66 0.002% * 0.8958% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN THR 23 20.01 +/- 1.21 0.002% * 0.7980% (0.65 0.02 0.02) = 0.000% HG LEU 115 - HN THR 23 24.73 +/- 0.88 0.000% * 0.6005% (0.49 0.02 0.02) = 0.000% QB ALA 120 - HN THR 23 24.68 +/- 0.31 0.000% * 0.6005% (0.49 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN THR 23 26.47 +/- 1.29 0.000% * 0.6984% (0.57 0.02 0.02) = 0.000% QD LYS+ 66 - HN THR 23 22.75 +/- 0.50 0.001% * 0.2746% (0.22 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 1160 (1.30, 7.33, 104.59 ppm): 6 chemical-shift based assignments, quality = 0.411, support = 4.8, residual support = 19.3: QG2 THR 23 - HN THR 23 3.36 +/- 0.29 99.818% * 97.7222% (0.41 4.80 19.33) = 99.999% kept QG2 THR 77 - HN THR 23 10.64 +/- 0.53 0.116% * 0.9568% (0.97 0.02 0.02) = 0.001% QB ALA 34 - HN THR 23 12.13 +/- 0.48 0.051% * 0.1530% (0.15 0.02 0.02) = 0.000% QB ALA 88 - HN THR 23 15.74 +/- 0.76 0.011% * 0.6414% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN THR 23 21.23 +/- 1.54 0.002% * 0.3060% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN THR 23 23.05 +/- 0.52 0.001% * 0.2207% (0.22 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 1161 (0.57, 7.33, 104.59 ppm): 8 chemical-shift based assignments, quality = 0.308, support = 2.16, residual support = 7.25: QD2 LEU 80 - HN THR 23 3.61 +/- 0.28 58.965% * 43.3595% (0.20 2.74 7.25) = 55.899% kept QD1 LEU 80 - HN THR 23 3.92 +/- 0.50 39.324% * 51.2573% (0.45 1.43 7.25) = 44.069% kept QD1 LEU 73 - HN THR 23 6.58 +/- 0.22 1.584% * 0.8410% (0.53 0.02 0.02) = 0.029% QG2 VAL 41 - HN THR 23 10.79 +/- 0.36 0.083% * 1.0340% (0.65 0.02 0.02) = 0.002% QD2 LEU 98 - HN THR 23 12.98 +/- 0.65 0.028% * 0.7166% (0.45 0.02 0.02) = 0.000% QD2 LEU 63 - HN THR 23 17.01 +/- 0.60 0.005% * 1.5948% (1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HN THR 23 15.50 +/- 0.39 0.009% * 0.8410% (0.53 0.02 0.02) = 0.000% QD2 LEU 115 - HN THR 23 20.28 +/- 0.67 0.002% * 0.3559% (0.22 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1162 (3.23, 9.10, 120.75 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.44, residual support = 33.3: O HB3 HIS 22 - HN HIS 22 2.56 +/- 0.07 100.000% * 99.5715% (0.98 3.44 33.27) = 100.000% kept HD3 ARG+ 54 - HN HIS 22 21.34 +/- 2.11 0.000% * 0.4285% (0.73 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1163 (1.62, 7.87, 121.30 ppm): 12 chemical-shift based assignments, quality = 0.262, support = 6.46, residual support = 158.9: HG3 ARG+ 54 - HN ARG+ 54 3.60 +/- 0.42 72.271% * 94.9725% (0.26 6.48 159.41) = 99.703% kept QB ALA 57 - HN ARG+ 54 4.42 +/- 0.40 24.842% * 0.8056% (0.72 0.02 0.02) = 0.291% QB ALA 57 - HN ASP- 62 6.52 +/- 0.30 2.413% * 0.1507% (0.14 0.02 0.02) = 0.005% HD2 LYS+ 74 - HN ARG+ 54 11.74 +/- 0.74 0.073% * 0.4726% (0.42 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN ASP- 62 9.42 +/- 0.81 0.295% * 0.0884% (0.08 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ARG+ 54 15.20 +/- 0.61 0.014% * 0.8441% (0.76 0.02 0.02) = 0.000% HB3 LEU 123 - HN ASP- 62 12.28 +/- 0.65 0.052% * 0.1933% (0.17 0.02 0.02) = 0.000% HG3 ARG+ 54 - HN ASP- 62 13.68 +/- 0.67 0.029% * 0.0548% (0.05 0.02 0.02) = 0.000% HB3 LEU 123 - HN ARG+ 54 23.26 +/- 0.41 0.001% * 1.0333% (0.93 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ASP- 62 17.27 +/- 0.33 0.006% * 0.1579% (0.14 0.02 0.02) = 0.000% QD LYS+ 33 - HN ASP- 62 19.19 +/- 1.42 0.004% * 0.1933% (0.17 0.02 0.02) = 0.000% QD LYS+ 33 - HN ARG+ 54 25.68 +/- 1.04 0.001% * 1.0333% (0.93 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 1165 (3.08, 7.93, 121.01 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 3.4, residual support = 28.9: O HB2 CYS 21 - HN CYS 21 2.46 +/- 0.28 99.970% * 99.3996% (0.90 3.40 28.93) = 100.000% kept HB2 PHE 45 - HN CYS 21 11.02 +/- 0.46 0.015% * 0.1143% (0.18 0.02 0.02) = 0.000% QE LYS+ 111 - HN ILE 119 11.43 +/- 0.64 0.013% * 0.0636% (0.10 0.02 0.02) = 0.000% HB2 PHE 45 - HN ILE 119 15.87 +/- 0.34 0.002% * 0.0361% (0.06 0.02 0.02) = 0.000% HB2 CYS 21 - HN ILE 119 21.00 +/- 0.53 0.000% * 0.1849% (0.28 0.02 0.02) = 0.000% QE LYS+ 111 - HN CYS 21 21.88 +/- 0.61 0.000% * 0.2014% (0.31 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1166 (2.60, 7.93, 121.01 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 3.33, residual support = 28.9: O HB3 CYS 21 - HN CYS 21 3.39 +/- 0.25 99.956% * 98.9101% (0.53 3.33 28.93) = 100.000% kept HG2 MET 96 - HN CYS 21 14.34 +/- 0.87 0.021% * 0.6855% (0.61 0.02 0.02) = 0.000% HG2 MET 96 - HN ILE 119 14.15 +/- 0.44 0.021% * 0.2166% (0.19 0.02 0.02) = 0.000% HB3 CYS 21 - HN ILE 119 22.20 +/- 0.60 0.001% * 0.1879% (0.17 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1167 (1.84, 7.93, 121.01 ppm): 26 chemical-shift based assignments, quality = 0.29, support = 0.0192, residual support = 0.169: HG LEU 123 - HN ILE 119 6.55 +/- 0.74 52.514% * 3.5886% (0.32 0.02 0.25) = 65.712% kept QB LYS+ 66 - HN ILE 119 7.62 +/- 0.45 20.917% * 2.1815% (0.19 0.02 0.02) = 15.911% kept HB3 ASP- 105 - HN ILE 119 7.69 +/- 0.42 19.426% * 1.1101% (0.10 0.02 0.02) = 7.520% kept HB VAL 41 - HN CYS 21 11.66 +/- 0.47 1.608% * 9.1141% (0.80 0.02 0.02) = 5.111% kept QB LYS+ 33 - HN CYS 21 11.45 +/- 0.49 1.823% * 2.5341% (0.22 0.02 0.02) = 1.611% kept HG12 ILE 103 - HN CYS 21 17.19 +/- 0.88 0.157% * 10.5070% (0.92 0.02 0.02) = 0.575% QB LYS+ 66 - HN CYS 21 16.35 +/- 0.56 0.214% * 6.9036% (0.61 0.02 0.02) = 0.514% HB3 PRO 52 - HN CYS 21 18.57 +/- 0.70 0.098% * 11.3569% (1.00 0.02 0.02) = 0.386% HB3 PRO 52 - HN ILE 119 15.58 +/- 1.24 0.300% * 3.5886% (0.32 0.02 0.02) = 0.376% HG12 ILE 103 - HN ILE 119 15.18 +/- 0.66 0.318% * 3.3201% (0.29 0.02 0.02) = 0.368% HG2 ARG+ 54 - HN CYS 21 17.11 +/- 1.31 0.177% * 3.8825% (0.34 0.02 0.02) = 0.240% HG2 PRO 93 - HN ILE 119 13.84 +/- 0.33 0.552% * 1.2268% (0.11 0.02 0.02) = 0.236% HG2 PRO 93 - HN CYS 21 16.98 +/- 1.10 0.173% * 3.8825% (0.34 0.02 0.02) = 0.234% HB VAL 41 - HN ILE 119 16.38 +/- 0.51 0.206% * 2.8799% (0.25 0.02 0.02) = 0.207% HG3 PRO 68 - HN ILE 119 15.19 +/- 1.33 0.359% * 1.4786% (0.13 0.02 0.02) = 0.185% HB ILE 103 - HN ILE 119 15.55 +/- 0.43 0.273% * 1.3499% (0.12 0.02 0.02) = 0.129% HG LEU 123 - HN CYS 21 22.41 +/- 0.75 0.031% * 11.3569% (1.00 0.02 0.02) = 0.124% HG3 PRO 68 - HN CYS 21 19.56 +/- 0.53 0.070% * 4.6793% (0.41 0.02 0.02) = 0.115% HB ILE 103 - HN CYS 21 19.71 +/- 0.76 0.068% * 4.2718% (0.38 0.02 0.02) = 0.101% HB3 ASP- 105 - HN CYS 21 19.35 +/- 0.51 0.075% * 3.5131% (0.31 0.02 0.02) = 0.092% HB3 GLN 90 - HN CYS 21 18.21 +/- 0.52 0.109% * 1.9934% (0.18 0.02 0.02) = 0.075% QB LYS+ 102 - HN ILE 119 15.53 +/- 0.39 0.278% * 0.6299% (0.06 0.02 0.02) = 0.061% QB LYS+ 102 - HN CYS 21 19.54 +/- 0.76 0.072% * 1.9934% (0.18 0.02 0.02) = 0.050% HG2 ARG+ 54 - HN ILE 119 17.98 +/- 0.70 0.117% * 1.2268% (0.11 0.02 0.02) = 0.050% QB LYS+ 33 - HN ILE 119 20.74 +/- 0.83 0.050% * 0.8007% (0.07 0.02 0.02) = 0.014% HB3 GLN 90 - HN ILE 119 24.76 +/- 0.51 0.017% * 0.6299% (0.06 0.02 0.02) = 0.004% Distance limit 3.52 A violated in 20 structures by 2.30 A, eliminated. Peak unassigned. Peak 1168 (1.13, 7.93, 121.01 ppm): 14 chemical-shift based assignments, quality = 0.509, support = 5.64, residual support = 155.5: HG13 ILE 119 - HN ILE 119 3.09 +/- 0.85 64.599% * 41.8389% (0.31 7.00 252.22) = 59.404% kept QB ALA 20 - HN CYS 21 3.52 +/- 0.03 32.685% * 56.5074% (0.80 3.66 13.89) = 40.594% kept QG2 VAL 107 - HN ILE 119 5.76 +/- 0.26 1.781% * 0.0272% (0.07 0.02 0.02) = 0.001% QG1 VAL 24 - HN CYS 21 8.06 +/- 0.67 0.249% * 0.1191% (0.31 0.02 0.02) = 0.001% HG2 LYS+ 121 - HN ILE 119 6.91 +/- 0.10 0.570% * 0.0501% (0.13 0.02 0.63) = 0.001% HB3 LEU 31 - HN CYS 21 12.13 +/- 0.52 0.021% * 0.3725% (0.97 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN ILE 119 9.99 +/- 1.56 0.081% * 0.0501% (0.13 0.02 0.02) = 0.000% HG13 ILE 119 - HN CYS 21 18.16 +/- 0.70 0.002% * 0.3783% (0.98 0.02 0.02) = 0.000% QG2 VAL 107 - HN CYS 21 14.43 +/- 0.44 0.008% * 0.0859% (0.22 0.02 0.02) = 0.000% QB ALA 20 - HN ILE 119 17.85 +/- 0.48 0.002% * 0.0977% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN CYS 21 22.75 +/- 0.70 0.001% * 0.1587% (0.41 0.02 0.02) = 0.000% HB3 LEU 31 - HN ILE 119 21.94 +/- 0.95 0.001% * 0.1177% (0.30 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN CYS 21 23.58 +/- 0.90 0.000% * 0.1587% (0.41 0.02 0.02) = 0.000% QG1 VAL 24 - HN ILE 119 21.45 +/- 1.46 0.001% * 0.0376% (0.10 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 1169 (0.76, 7.93, 121.01 ppm): 16 chemical-shift based assignments, quality = 0.543, support = 1.66, residual support = 6.84: QD2 LEU 73 - HN CYS 21 4.98 +/- 0.34 51.273% * 76.3371% (0.57 1.73 7.31) = 93.604% kept QD1 ILE 19 - HN CYS 21 6.11 +/- 0.34 16.083% * 14.9333% (0.22 0.86 0.02) = 5.744% kept QG2 VAL 18 - HN CYS 21 6.51 +/- 0.50 11.050% * 1.0109% (0.65 0.02 0.02) = 0.267% QG1 VAL 43 - HN CYS 21 7.49 +/- 0.75 5.030% * 1.3555% (0.87 0.02 0.02) = 0.163% QG2 THR 46 - HN CYS 21 6.91 +/- 0.36 7.511% * 0.8222% (0.53 0.02 0.02) = 0.148% HG LEU 31 - HN CYS 21 9.80 +/- 0.69 1.002% * 1.1348% (0.73 0.02 0.02) = 0.027% QD1 ILE 56 - HN ILE 119 6.97 +/- 0.32 6.846% * 0.1524% (0.10 0.02 0.02) = 0.025% QG1 VAL 41 - HN CYS 21 11.21 +/- 0.50 0.416% * 1.5318% (0.98 0.02 0.02) = 0.015% QG2 VAL 18 - HN ILE 119 12.33 +/- 0.72 0.239% * 0.3194% (0.20 0.02 0.02) = 0.002% QG1 VAL 43 - HN ILE 119 13.10 +/- 0.45 0.161% * 0.4283% (0.27 0.02 0.02) = 0.002% QG1 VAL 41 - HN ILE 119 14.08 +/- 0.36 0.101% * 0.4840% (0.31 0.02 0.02) = 0.001% QD1 ILE 56 - HN CYS 21 14.70 +/- 0.50 0.079% * 0.4823% (0.31 0.02 0.02) = 0.001% QD2 LEU 73 - HN ILE 119 14.30 +/- 1.12 0.112% * 0.2796% (0.18 0.02 0.02) = 0.001% QG2 THR 46 - HN ILE 119 15.26 +/- 0.97 0.068% * 0.2598% (0.17 0.02 0.02) = 0.000% HG LEU 31 - HN ILE 119 21.48 +/- 0.88 0.008% * 0.3586% (0.23 0.02 0.02) = 0.000% QD1 ILE 19 - HN ILE 119 18.38 +/- 0.39 0.020% * 0.1099% (0.07 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 5 structures by 0.41 A, kept. Peak 1170 (0.57, 7.93, 121.01 ppm): 16 chemical-shift based assignments, quality = 0.404, support = 4.11, residual support = 7.67: QD1 LEU 73 - HN CYS 21 4.95 +/- 0.22 13.992% * 83.8632% (0.53 4.30 7.31) = 72.929% kept QD2 LEU 115 - HN ILE 119 4.15 +/- 0.31 39.943% * 10.0771% (0.07 3.86 9.33) = 25.016% kept QD1 LEU 63 - HN ILE 119 5.33 +/- 0.32 9.011% * 2.7074% (0.17 0.44 0.02) = 1.516% kept QD2 LEU 63 - HN ILE 119 4.48 +/- 0.51 28.511% * 0.2338% (0.32 0.02 0.02) = 0.414% QD1 LEU 80 - HN CYS 21 6.94 +/- 0.99 2.842% * 0.3325% (0.45 0.02 0.02) = 0.059% QD2 LEU 80 - HN CYS 21 6.02 +/- 0.68 4.895% * 0.1468% (0.20 0.02 0.02) = 0.045% QG2 VAL 41 - HN CYS 21 8.73 +/- 0.42 0.490% * 0.4798% (0.65 0.02 0.02) = 0.015% QD2 LEU 98 - HN CYS 21 11.29 +/- 0.63 0.101% * 0.3325% (0.45 0.02 0.02) = 0.002% QD1 LEU 63 - HN CYS 21 11.62 +/- 0.49 0.084% * 0.3902% (0.53 0.02 0.02) = 0.002% QD2 LEU 63 - HN CYS 21 13.05 +/- 0.63 0.042% * 0.7400% (1.00 0.02 0.02) = 0.002% QG2 VAL 41 - HN ILE 119 14.14 +/- 0.52 0.025% * 0.1516% (0.20 0.02 0.02) = 0.000% QD2 LEU 98 - HN ILE 119 13.38 +/- 0.72 0.036% * 0.1051% (0.14 0.02 0.02) = 0.000% QD2 LEU 115 - HN CYS 21 16.30 +/- 0.73 0.011% * 0.1651% (0.22 0.02 0.02) = 0.000% QD1 LEU 73 - HN ILE 119 15.97 +/- 0.53 0.012% * 0.1233% (0.17 0.02 0.02) = 0.000% QD1 LEU 80 - HN ILE 119 21.98 +/- 1.14 0.002% * 0.1051% (0.14 0.02 0.02) = 0.000% QD2 LEU 80 - HN ILE 119 20.33 +/- 0.57 0.003% * 0.0464% (0.06 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 1172 (8.16, 7.92, 121.27 ppm): 10 chemical-shift based assignments, quality = 0.286, support = 5.53, residual support = 34.8: HN THR 118 - HN ILE 119 2.73 +/- 0.11 95.688% * 53.2495% (0.28 5.64 35.54) = 96.616% kept HN GLN 116 - HN ILE 119 4.65 +/- 0.11 3.983% * 44.7661% (0.53 2.51 14.48) = 3.381% kept HN GLU- 114 - HN ILE 119 7.58 +/- 0.22 0.219% * 0.6424% (0.95 0.02 0.02) = 0.003% HN PHE 60 - HN ILE 119 8.82 +/- 0.33 0.089% * 0.0919% (0.14 0.02 0.02) = 0.000% HN LEU 71 - HN CYS 21 12.62 +/- 0.20 0.010% * 0.2030% (0.30 0.02 0.02) = 0.000% HN LEU 71 - HN ILE 119 15.75 +/- 0.39 0.003% * 0.6424% (0.95 0.02 0.02) = 0.000% HN PHE 60 - HN CYS 21 13.43 +/- 0.62 0.007% * 0.0290% (0.04 0.02 0.02) = 0.000% HN GLU- 114 - HN CYS 21 22.82 +/- 0.48 0.000% * 0.2030% (0.30 0.02 0.02) = 0.000% HN GLN 116 - HN CYS 21 21.63 +/- 0.54 0.000% * 0.1129% (0.17 0.02 0.02) = 0.000% HN THR 118 - HN CYS 21 21.26 +/- 0.39 0.000% * 0.0597% (0.09 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 1173 (7.23, 7.92, 121.27 ppm): 8 chemical-shift based assignments, quality = 0.336, support = 2.68, residual support = 14.2: QE PHE 59 - HN ILE 119 3.34 +/- 0.54 91.634% * 32.3113% (0.22 2.91 15.66) = 85.337% kept HN HIS 122 - HN ILE 119 5.32 +/- 0.17 7.792% * 65.2523% (1.00 1.31 5.63) = 14.655% kept HN PHE 59 - HN ILE 119 8.46 +/- 0.21 0.517% * 0.5645% (0.57 0.02 15.66) = 0.008% QE PHE 59 - HN CYS 21 13.40 +/- 0.91 0.039% * 0.0701% (0.07 0.02 0.02) = 0.000% HH2 TRP 87 - HN CYS 21 17.65 +/- 1.51 0.007% * 0.3143% (0.32 0.02 0.02) = 0.000% HN PHE 59 - HN CYS 21 16.16 +/- 0.64 0.009% * 0.1784% (0.18 0.02 0.02) = 0.000% HN HIS 122 - HN CYS 21 20.80 +/- 0.56 0.002% * 0.3143% (0.32 0.02 0.02) = 0.000% HH2 TRP 87 - HN ILE 119 27.50 +/- 1.15 0.000% * 0.9948% (1.00 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.01 A, kept. Peak 1174 (8.71, 7.93, 121.01 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 2.86, residual support = 13.9: HN ALA 20 - HN CYS 21 4.34 +/- 0.03 99.992% * 99.7794% (0.95 2.86 13.89) = 100.000% kept HN ALA 20 - HN ILE 119 20.84 +/- 0.41 0.008% * 0.2206% (0.30 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.03 A, kept. Peak 1175 (7.42, 7.92, 121.27 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 49.2: T HN ALA 120 - HN ILE 119 2.65 +/- 0.05 97.074% * 99.4047% (1.00 10.00 5.98 49.21) = 99.998% kept HE21 GLN 116 - HN ILE 119 5.13 +/- 0.82 2.763% * 0.0796% (0.80 1.00 0.02 14.48) = 0.002% HN ALA 124 - HN ILE 119 7.94 +/- 0.16 0.138% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HN ALA 57 - HN ILE 119 12.19 +/- 0.10 0.010% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% T HN ALA 120 - HN CYS 21 22.42 +/- 0.47 0.000% * 0.3141% (0.32 10.00 0.02 0.02) = 0.000% HE21 GLN 17 - HN CYS 21 12.96 +/- 1.51 0.010% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HN ALA 57 - HN CYS 21 15.61 +/- 0.68 0.002% * 0.0228% (0.23 1.00 0.02 0.02) = 0.000% HE21 GLN 17 - HN ILE 119 20.66 +/- 0.82 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HE21 GLN 116 - HN CYS 21 23.24 +/- 1.53 0.000% * 0.0252% (0.25 1.00 0.02 0.02) = 0.000% HE21 GLN 90 - HN CYS 21 18.84 +/- 1.48 0.001% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HE21 GLN 90 - HN ILE 119 27.26 +/- 1.02 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HN ALA 124 - HN CYS 21 25.44 +/- 0.63 0.000% * 0.0078% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 1176 (3.87, 7.92, 121.27 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 5.47, residual support = 35.5: HB THR 118 - HN ILE 119 3.11 +/- 0.06 99.951% * 98.1057% (0.98 5.47 35.54) = 100.000% kept HB3 SER 82 - HN CYS 21 12.87 +/- 0.69 0.021% * 0.0476% (0.13 0.02 0.02) = 0.000% HA ILE 89 - HN CYS 21 15.70 +/- 0.80 0.006% * 0.1038% (0.28 0.02 0.02) = 0.000% HB THR 39 - HN ILE 119 18.63 +/- 0.46 0.002% * 0.2799% (0.76 0.02 0.02) = 0.000% HB3 SER 37 - HN CYS 21 16.06 +/- 0.69 0.006% * 0.1038% (0.28 0.02 0.02) = 0.000% HB THR 39 - HN CYS 21 16.63 +/- 1.56 0.005% * 0.0884% (0.24 0.02 0.02) = 0.000% QB SER 13 - HN CYS 21 16.62 +/- 1.44 0.005% * 0.0840% (0.23 0.02 0.02) = 0.000% HB3 SER 37 - HN ILE 119 21.61 +/- 0.61 0.001% * 0.3284% (0.90 0.02 0.02) = 0.000% HB THR 118 - HN CYS 21 19.01 +/- 0.36 0.002% * 0.1134% (0.31 0.02 0.02) = 0.000% HA ILE 89 - HN ILE 119 23.35 +/- 0.31 0.001% * 0.3284% (0.90 0.02 0.02) = 0.000% QB SER 13 - HN ILE 119 23.47 +/- 1.11 0.001% * 0.2659% (0.73 0.02 0.02) = 0.000% HB3 SER 82 - HN ILE 119 29.17 +/- 0.90 0.000% * 0.1506% (0.41 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 1178 (2.26, 7.92, 121.27 ppm): 20 chemical-shift based assignments, quality = 0.897, support = 7.32, residual support = 252.2: HG12 ILE 119 - HN ILE 119 2.76 +/- 0.28 99.180% * 97.5735% (0.90 7.32 252.22) = 99.999% kept HB2 ASP- 105 - HN ILE 119 7.28 +/- 0.47 0.398% * 0.0402% (0.14 0.02 0.02) = 0.000% HB2 ASP- 44 - HN CYS 21 8.33 +/- 0.56 0.174% * 0.0842% (0.28 0.02 0.02) = 0.000% HB3 PHE 72 - HN CYS 21 8.51 +/- 0.45 0.131% * 0.0906% (0.30 0.02 0.02) = 0.000% HB2 ASP- 44 - HN ILE 119 12.68 +/- 0.51 0.012% * 0.2665% (0.90 0.02 0.02) = 0.000% HB2 GLU- 29 - HN CYS 21 9.76 +/- 0.38 0.060% * 0.0494% (0.17 0.02 0.02) = 0.000% HB3 PHE 72 - HN ILE 119 13.73 +/- 0.60 0.007% * 0.2867% (0.97 0.02 0.02) = 0.000% QG GLU- 15 - HN CYS 21 13.07 +/- 1.37 0.013% * 0.0752% (0.25 0.02 0.02) = 0.000% QG GLU- 14 - HN CYS 21 13.61 +/- 1.65 0.011% * 0.0867% (0.29 0.02 0.02) = 0.000% QG GLN 90 - HN CYS 21 15.60 +/- 0.83 0.004% * 0.0931% (0.31 0.02 0.02) = 0.000% QG GLU- 15 - HN ILE 119 18.25 +/- 0.81 0.001% * 0.2379% (0.80 0.02 0.02) = 0.000% HG3 MET 92 - HN ILE 119 18.72 +/- 1.26 0.001% * 0.1221% (0.41 0.02 0.02) = 0.000% HG12 ILE 119 - HN CYS 21 18.96 +/- 1.05 0.001% * 0.0842% (0.28 0.02 0.02) = 0.000% QG GLU- 14 - HN ILE 119 22.64 +/- 1.11 0.000% * 0.2743% (0.92 0.02 0.02) = 0.000% QG GLN 90 - HN ILE 119 23.18 +/- 0.52 0.000% * 0.2945% (0.99 0.02 0.02) = 0.000% HG3 MET 92 - HN CYS 21 18.13 +/- 0.88 0.001% * 0.0386% (0.13 0.02 0.02) = 0.000% QB MET 11 - HN CYS 21 20.60 +/- 2.10 0.001% * 0.0320% (0.11 0.02 0.02) = 0.000% HB2 GLU- 29 - HN ILE 119 26.62 +/- 0.56 0.000% * 0.1563% (0.53 0.02 0.02) = 0.000% HB2 ASP- 105 - HN CYS 21 19.31 +/- 0.33 0.001% * 0.0127% (0.04 0.02 0.02) = 0.000% QB MET 11 - HN ILE 119 28.36 +/- 1.95 0.000% * 0.1013% (0.34 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.02 A, kept. Peak 1179 (2.04, 7.92, 121.27 ppm): 24 chemical-shift based assignments, quality = 0.923, support = 7.55, residual support = 252.2: O HB ILE 119 - HN ILE 119 2.30 +/- 0.20 99.792% * 97.4834% (0.92 7.55 252.22) = 100.000% kept HG3 GLN 30 - HN CYS 21 7.80 +/- 0.78 0.083% * 0.0877% (0.31 0.02 0.02) = 0.000% HB2 GLN 30 - HN CYS 21 8.19 +/- 0.53 0.059% * 0.0816% (0.29 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ILE 119 9.19 +/- 0.30 0.026% * 0.1151% (0.41 0.02 0.02) = 0.000% HB VAL 108 - HN ILE 119 12.66 +/- 0.27 0.004% * 0.2032% (0.73 0.02 0.02) = 0.000% HB2 GLN 17 - HN CYS 21 10.27 +/- 0.27 0.015% * 0.0302% (0.11 0.02 0.02) = 0.000% HB3 PRO 68 - HN ILE 119 15.85 +/- 0.66 0.001% * 0.2032% (0.73 0.02 0.02) = 0.000% HB2 PRO 93 - HN ILE 119 14.00 +/- 0.70 0.002% * 0.0955% (0.34 0.02 0.02) = 0.000% HB3 GLU- 25 - HN CYS 21 11.32 +/- 0.28 0.008% * 0.0175% (0.06 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ILE 119 16.96 +/- 0.40 0.001% * 0.1811% (0.65 0.02 0.02) = 0.000% QB GLU- 15 - HN CYS 21 13.07 +/- 0.49 0.003% * 0.0302% (0.11 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ILE 119 20.00 +/- 0.55 0.000% * 0.2701% (0.97 0.02 0.02) = 0.000% HB2 PRO 93 - HN CYS 21 14.43 +/- 1.31 0.002% * 0.0302% (0.11 0.02 0.02) = 0.000% QB GLU- 15 - HN ILE 119 17.99 +/- 0.63 0.001% * 0.0955% (0.34 0.02 0.02) = 0.000% HB2 GLN 30 - HN ILE 119 21.41 +/- 0.69 0.000% * 0.2584% (0.92 0.02 0.02) = 0.000% HB2 GLN 17 - HN ILE 119 18.30 +/- 0.61 0.000% * 0.0955% (0.34 0.02 0.02) = 0.000% HB3 PRO 68 - HN CYS 21 18.23 +/- 1.61 0.000% * 0.0642% (0.23 0.02 0.02) = 0.000% HB VAL 108 - HN CYS 21 17.93 +/- 1.02 0.000% * 0.0642% (0.23 0.02 0.02) = 0.000% HG3 GLN 30 - HN ILE 119 23.24 +/- 0.79 0.000% * 0.2774% (0.99 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN CYS 21 18.69 +/- 0.84 0.000% * 0.0572% (0.20 0.02 0.02) = 0.000% HB ILE 119 - HN CYS 21 20.75 +/- 0.63 0.000% * 0.0816% (0.29 0.02 0.02) = 0.000% HB3 GLU- 100 - HN CYS 21 21.12 +/- 1.05 0.000% * 0.0854% (0.30 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN CYS 21 22.60 +/- 0.75 0.000% * 0.0364% (0.13 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ILE 119 29.75 +/- 0.49 0.000% * 0.0554% (0.20 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 1180 (1.12, 7.92, 121.27 ppm): 14 chemical-shift based assignments, quality = 0.956, support = 6.85, residual support = 241.6: HG13 ILE 119 - HN ILE 119 3.09 +/- 0.85 61.815% * 89.8230% (0.99 7.00 252.22) = 95.556% kept QB ALA 20 - HN CYS 21 3.52 +/- 0.03 28.404% * 9.0739% (0.19 3.66 13.89) = 4.436% kept QG1 VAL 107 - HN ILE 119 4.34 +/- 0.20 8.972% * 0.0512% (0.20 0.02 0.02) = 0.008% HG2 LYS+ 121 - HN ILE 119 6.91 +/- 0.10 0.495% * 0.0646% (0.25 0.02 0.63) = 0.001% HD3 LYS+ 112 - HN ILE 119 9.99 +/- 1.56 0.070% * 0.1571% (0.61 0.02 0.02) = 0.000% QG1 VAL 24 - HN CYS 21 8.06 +/- 0.67 0.216% * 0.0398% (0.15 0.02 0.02) = 0.000% HB3 LEU 31 - HN CYS 21 12.13 +/- 0.52 0.019% * 0.0816% (0.32 0.02 0.02) = 0.000% QB ALA 20 - HN ILE 119 17.85 +/- 0.48 0.002% * 0.1571% (0.61 0.02 0.02) = 0.000% HG13 ILE 119 - HN CYS 21 18.16 +/- 0.70 0.002% * 0.0811% (0.31 0.02 0.02) = 0.000% HB3 LEU 31 - HN ILE 119 21.94 +/- 0.95 0.001% * 0.2584% (1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HN CYS 21 15.21 +/- 0.38 0.005% * 0.0162% (0.06 0.02 0.02) = 0.000% QG1 VAL 24 - HN ILE 119 21.45 +/- 1.46 0.001% * 0.1260% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN CYS 21 22.75 +/- 0.70 0.000% * 0.0496% (0.19 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN CYS 21 23.58 +/- 0.90 0.000% * 0.0204% (0.08 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1181 (0.99, 7.92, 121.27 ppm): 14 chemical-shift based assignments, quality = 0.479, support = 0.0195, residual support = 4.75: HG3 LYS+ 74 - HN CYS 21 5.69 +/- 0.49 55.925% * 3.7747% (0.23 0.02 10.43) = 40.673% kept QD1 LEU 67 - HN ILE 119 8.79 +/- 2.12 9.480% * 15.1858% (0.92 0.02 0.02) = 27.737% kept HB VAL 75 - HN CYS 21 6.53 +/- 0.52 26.208% * 3.9726% (0.24 0.02 2.49) = 20.060% kept QD2 LEU 40 - HN ILE 119 9.98 +/- 0.48 2.055% * 15.5616% (0.95 0.02 0.02) = 6.162% kept QG2 ILE 103 - HN ILE 119 11.10 +/- 0.42 1.052% * 13.7407% (0.84 0.02 0.02) = 2.786% kept QD2 LEU 71 - HN CYS 21 9.16 +/- 0.36 3.303% * 1.2962% (0.08 0.02 0.02) = 0.825% QD1 LEU 67 - HN CYS 21 12.70 +/- 1.74 0.715% * 4.7985% (0.29 0.02 0.02) = 0.661% QD2 LEU 40 - HN CYS 21 13.18 +/- 0.66 0.380% * 4.9173% (0.30 0.02 0.02) = 0.360% QD1 ILE 103 - HN ILE 119 13.42 +/- 0.49 0.331% * 2.8810% (0.18 0.02 0.02) = 0.184% HG3 LYS+ 74 - HN ILE 119 17.24 +/- 0.73 0.079% * 11.9456% (0.73 0.02 0.02) = 0.182% HB VAL 75 - HN ILE 119 17.73 +/- 0.44 0.063% * 12.5720% (0.76 0.02 0.02) = 0.152% QD2 LEU 71 - HN ILE 119 15.78 +/- 0.43 0.128% * 4.1020% (0.25 0.02 0.02) = 0.101% QG2 ILE 103 - HN CYS 21 16.20 +/- 0.57 0.105% * 4.3419% (0.26 0.02 0.02) = 0.088% QD1 ILE 103 - HN CYS 21 14.88 +/- 0.75 0.177% * 0.9104% (0.06 0.02 0.02) = 0.031% Distance limit 3.46 A violated in 20 structures by 1.71 A, eliminated. Peak unassigned. Peak 1182 (0.21, 7.92, 121.27 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 6.15, residual support = 35.5: QG2 THR 118 - HN ILE 119 3.73 +/- 0.20 99.975% * 99.8973% (0.57 6.15 35.54) = 100.000% kept QG2 THR 118 - HN CYS 21 14.96 +/- 0.43 0.025% * 0.1027% (0.18 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1183 (1.46, 7.92, 121.27 ppm): 20 chemical-shift based assignments, quality = 0.801, support = 3.56, residual support = 46.6: QB ALA 120 - HN ILE 119 4.22 +/- 0.04 70.776% * 64.4388% (0.80 3.76 49.21) = 93.542% kept HB3 LEU 115 - HN ILE 119 5.75 +/- 0.29 11.592% * 13.8627% (0.95 0.68 9.33) = 3.296% kept HG LEU 115 - HN ILE 119 5.93 +/- 0.31 9.724% * 12.9256% (0.80 0.75 9.33) = 2.578% kept HG LEU 73 - HN CYS 21 6.74 +/- 0.34 4.509% * 6.1962% (0.15 1.88 7.31) = 0.573% QG LYS+ 66 - HN ILE 119 7.59 +/- 0.75 2.492% * 0.1321% (0.31 0.02 0.02) = 0.007% HG LEU 67 - HN ILE 119 11.54 +/- 2.16 0.320% * 0.4242% (0.99 0.02 0.02) = 0.003% HG LEU 40 - HN ILE 119 12.04 +/- 0.53 0.138% * 0.4048% (0.95 0.02 0.02) = 0.001% HB3 LEU 40 - HN ILE 119 13.48 +/- 0.50 0.069% * 0.2423% (0.57 0.02 0.02) = 0.000% HB3 LEU 67 - HN ILE 119 11.60 +/- 1.05 0.199% * 0.0750% (0.18 0.02 0.02) = 0.000% HG LEU 40 - HN CYS 21 15.62 +/- 1.27 0.032% * 0.1279% (0.30 0.02 0.02) = 0.000% HG LEU 73 - HN ILE 119 17.20 +/- 0.44 0.016% * 0.2083% (0.49 0.02 0.02) = 0.000% HG LEU 67 - HN CYS 21 16.55 +/- 1.52 0.024% * 0.1340% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 119 18.59 +/- 1.57 0.012% * 0.2596% (0.61 0.02 0.02) = 0.000% HB3 LEU 40 - HN CYS 21 16.35 +/- 0.71 0.022% * 0.0766% (0.18 0.02 0.02) = 0.000% HB3 LEU 115 - HN CYS 21 17.87 +/- 0.63 0.013% * 0.1279% (0.30 0.02 0.02) = 0.000% HB3 LEU 67 - HN CYS 21 15.37 +/- 0.95 0.033% * 0.0237% (0.06 0.02 0.02) = 0.000% QG LYS+ 66 - HN CYS 21 16.97 +/- 0.77 0.017% * 0.0417% (0.10 0.02 0.02) = 0.000% HG LEU 115 - HN CYS 21 20.14 +/- 1.00 0.006% * 0.1083% (0.25 0.02 0.02) = 0.000% QB ALA 120 - HN CYS 21 20.74 +/- 0.40 0.005% * 0.1083% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN CYS 21 22.45 +/- 1.09 0.003% * 0.0820% (0.19 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.19 A, kept. Peak 1184 (0.13, 7.93, 121.01 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 1.74, residual support = 2.49: QG2 VAL 75 - HN CYS 21 4.28 +/- 0.55 97.011% * 98.2380% (1.00 1.74 2.49) = 99.980% kept QG2 VAL 42 - HN CYS 21 9.97 +/- 1.37 1.259% * 1.0684% (0.95 0.02 0.02) = 0.014% QG2 VAL 42 - HN ILE 119 8.75 +/- 0.64 1.681% * 0.3376% (0.30 0.02 0.02) = 0.006% QG2 VAL 75 - HN ILE 119 15.89 +/- 0.45 0.050% * 0.3561% (0.32 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 4 structures by 0.22 A, kept. Peak 1185 (1.15, 8.71, 131.46 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 3.74, residual support = 15.2: O QB ALA 20 - HN ALA 20 2.04 +/- 0.06 99.998% * 98.1186% (0.84 3.74 15.24) = 100.000% kept QG2 VAL 107 - HN ALA 20 15.80 +/- 0.45 0.000% * 0.5638% (0.90 0.02 0.02) = 0.000% HB3 LEU 31 - HN ALA 20 14.14 +/- 0.40 0.001% * 0.1940% (0.31 0.02 0.02) = 0.000% HG13 ILE 119 - HN ALA 20 18.23 +/- 0.81 0.000% * 0.2144% (0.34 0.02 0.02) = 0.000% HG13 ILE 103 - HN ALA 20 19.53 +/- 0.50 0.000% * 0.2819% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN ALA 20 24.20 +/- 1.07 0.000% * 0.6273% (1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 1186 (0.69, 8.71, 131.46 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 3.69, residual support = 25.5: QG2 ILE 19 - HN ALA 20 2.99 +/- 0.20 99.990% * 99.7553% (0.99 3.69 25.54) = 100.000% kept QD1 LEU 98 - HN ALA 20 14.26 +/- 1.03 0.010% * 0.2447% (0.45 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 1187 (2.00, 8.93, 131.32 ppm): 10 chemical-shift based assignments, quality = 0.965, support = 5.81, residual support = 171.4: O HB ILE 19 - HN ILE 19 2.24 +/- 0.11 99.658% * 97.9798% (0.97 5.81 171.42) = 99.999% kept HB2 GLN 17 - HN ILE 19 5.95 +/- 0.13 0.292% * 0.2539% (0.73 0.02 0.02) = 0.001% QB GLU- 15 - HN ILE 19 8.29 +/- 0.49 0.041% * 0.2539% (0.73 0.02 0.02) = 0.000% HG2 PRO 68 - HN ILE 19 13.44 +/- 0.47 0.002% * 0.3227% (0.92 0.02 0.02) = 0.000% HB3 PRO 68 - HN ILE 19 12.46 +/- 1.63 0.004% * 0.1192% (0.34 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ILE 19 15.41 +/- 0.52 0.001% * 0.3135% (0.90 0.02 0.02) = 0.000% QB GLU- 114 - HN ILE 19 18.52 +/- 0.84 0.000% * 0.3465% (0.99 0.02 0.02) = 0.000% HG3 PRO 58 - HN ILE 19 16.87 +/- 0.81 0.001% * 0.0972% (0.28 0.02 0.02) = 0.000% HB2 LEU 115 - HN ILE 19 17.67 +/- 0.60 0.000% * 0.0872% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ILE 19 21.79 +/- 0.90 0.000% * 0.2262% (0.65 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 1188 (1.43, 8.93, 131.32 ppm): 14 chemical-shift based assignments, quality = 0.727, support = 6.06, residual support = 169.2: HG12 ILE 19 - HN ILE 19 3.33 +/- 0.29 89.398% * 81.8419% (0.73 6.13 171.42) = 98.649% kept HG LEU 73 - HN ILE 19 5.34 +/- 0.47 6.363% * 15.6748% (0.80 1.07 4.23) = 1.345% kept HB3 LYS+ 74 - HN ILE 19 5.94 +/- 0.40 3.491% * 0.0644% (0.18 0.02 8.34) = 0.003% QB ALA 61 - HN ILE 19 9.07 +/- 0.86 0.336% * 0.3548% (0.97 0.02 0.02) = 0.002% HB3 LEU 67 - HN ILE 19 10.04 +/- 1.11 0.151% * 0.3676% (1.00 0.02 0.02) = 0.001% QG LYS+ 66 - HN ILE 19 12.73 +/- 0.63 0.032% * 0.3477% (0.95 0.02 0.02) = 0.000% HG LEU 67 - HN ILE 19 11.24 +/- 1.81 0.113% * 0.0818% (0.22 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 19 13.91 +/- 1.15 0.022% * 0.3070% (0.84 0.02 0.02) = 0.000% HG LEU 40 - HN ILE 19 11.70 +/- 1.03 0.052% * 0.1135% (0.31 0.02 0.02) = 0.000% QB ALA 110 - HN ILE 19 15.87 +/- 0.73 0.009% * 0.2943% (0.80 0.02 0.02) = 0.000% HB2 LEU 80 - HN ILE 19 13.92 +/- 0.74 0.020% * 0.1135% (0.31 0.02 0.02) = 0.000% HB3 LEU 115 - HN ILE 19 16.18 +/- 0.61 0.008% * 0.1135% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 19 20.34 +/- 1.08 0.002% * 0.2525% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ILE 19 19.90 +/- 2.06 0.003% * 0.0727% (0.20 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 1189 (1.24, 8.93, 131.32 ppm): 11 chemical-shift based assignments, quality = 0.965, support = 5.81, residual support = 171.4: HG13 ILE 19 - HN ILE 19 3.34 +/- 0.31 96.027% * 97.9650% (0.97 5.81 171.42) = 99.988% kept HG LEU 71 - HN ILE 19 7.05 +/- 1.23 2.284% * 0.3426% (0.98 0.02 0.02) = 0.008% HG2 LYS+ 74 - HN ILE 19 7.74 +/- 0.36 0.817% * 0.3464% (0.99 0.02 8.34) = 0.003% QG2 THR 39 - HN ILE 19 10.26 +/- 1.71 0.158% * 0.2401% (0.69 0.02 0.02) = 0.000% QB ALA 34 - HN ILE 19 8.39 +/- 0.71 0.568% * 0.0473% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ILE 19 16.09 +/- 3.51 0.058% * 0.1437% (0.41 0.02 0.02) = 0.000% QG2 ILE 56 - HN ILE 19 11.79 +/- 0.67 0.065% * 0.0871% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ILE 19 15.47 +/- 1.01 0.012% * 0.3487% (1.00 0.02 0.02) = 0.000% QB ALA 91 - HN ILE 19 16.77 +/- 0.41 0.007% * 0.2401% (0.69 0.02 0.02) = 0.000% HG12 ILE 89 - HN ILE 19 19.62 +/- 0.84 0.003% * 0.1312% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN ILE 19 22.43 +/- 0.69 0.001% * 0.1079% (0.31 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1190 (0.84, 8.93, 131.32 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 4.85, residual support = 22.8: QG1 VAL 18 - HN ILE 19 2.47 +/- 0.40 98.421% * 96.3962% (0.34 4.86 22.81) = 99.987% kept QD1 LEU 71 - HN ILE 19 6.23 +/- 1.18 1.487% * 0.7996% (0.69 0.02 0.02) = 0.013% QG1 VAL 70 - HN ILE 19 9.21 +/- 0.68 0.083% * 0.5219% (0.45 0.02 0.02) = 0.000% QD1 LEU 123 - HN ILE 19 13.68 +/- 0.61 0.005% * 0.7996% (0.69 0.02 0.02) = 0.000% HB3 LEU 104 - HN ILE 19 17.61 +/- 0.44 0.001% * 1.1234% (0.97 0.02 0.02) = 0.000% QD2 LEU 123 - HN ILE 19 15.21 +/- 0.81 0.003% * 0.3593% (0.31 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 1191 (0.75, 8.93, 131.32 ppm): 8 chemical-shift based assignments, quality = 0.825, support = 4.77, residual support = 55.9: QG2 VAL 18 - HN ILE 19 3.85 +/- 0.31 35.314% * 57.3969% (0.97 4.85 22.81) = 70.407% kept QD1 ILE 19 - HN ILE 19 4.32 +/- 0.13 17.636% * 37.6429% (0.57 5.42 171.42) = 23.060% kept QD2 LEU 73 - HN ILE 19 3.80 +/- 0.85 45.893% * 4.0931% (0.22 1.50 4.23) = 6.525% kept QG1 VAL 43 - HN ILE 19 7.36 +/- 0.69 0.696% * 0.2430% (0.99 0.02 0.02) = 0.006% QG1 VAL 41 - HN ILE 19 9.26 +/- 0.46 0.189% * 0.2198% (0.90 0.02 0.02) = 0.001% QG2 THR 46 - HN ILE 19 9.47 +/- 0.65 0.166% * 0.2198% (0.90 0.02 0.02) = 0.001% HG LEU 31 - HN ILE 19 10.43 +/- 0.44 0.096% * 0.0836% (0.34 0.02 0.02) = 0.000% QD2 LEU 104 - HN ILE 19 15.22 +/- 0.78 0.010% * 0.1008% (0.41 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.02 A, kept. Peak 1192 (1.43, 8.71, 131.46 ppm): 14 chemical-shift based assignments, quality = 0.701, support = 4.28, residual support = 24.7: HG12 ILE 19 - HN ALA 20 4.51 +/- 0.64 60.997% * 88.8040% (0.73 4.41 25.54) = 95.408% kept HB3 LYS+ 74 - HN ALA 20 5.00 +/- 0.51 36.543% * 7.1043% (0.18 1.46 8.19) = 4.573% kept HG LEU 73 - HN ALA 20 8.30 +/- 0.41 1.477% * 0.4439% (0.80 0.02 0.02) = 0.012% QB ALA 61 - HN ALA 20 10.34 +/- 0.83 0.444% * 0.5350% (0.97 0.02 0.02) = 0.004% HG LEU 80 - HN ALA 20 12.09 +/- 1.38 0.187% * 0.4630% (0.84 0.02 0.02) = 0.002% HB3 LEU 67 - HN ALA 20 14.24 +/- 1.13 0.063% * 0.5543% (1.00 0.02 0.02) = 0.001% HB2 LEU 80 - HN ALA 20 12.39 +/- 0.85 0.134% * 0.1711% (0.31 0.02 0.02) = 0.000% QG LYS+ 66 - HN ALA 20 15.69 +/- 0.76 0.032% * 0.5244% (0.95 0.02 0.02) = 0.000% QB ALA 110 - HN ALA 20 16.97 +/- 0.77 0.021% * 0.4439% (0.80 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 20 15.30 +/- 2.08 0.054% * 0.1234% (0.22 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 20 16.03 +/- 1.06 0.031% * 0.1711% (0.31 0.02 0.02) = 0.000% HB3 LEU 115 - HN ALA 20 18.78 +/- 0.69 0.011% * 0.1711% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 20 24.16 +/- 1.04 0.002% * 0.3808% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ALA 20 23.80 +/- 1.94 0.003% * 0.1097% (0.20 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 1193 (1.43, 7.93, 121.01 ppm): 28 chemical-shift based assignments, quality = 0.231, support = 2.72, residual support = 9.8: HB3 LYS+ 74 - HN CYS 21 3.52 +/- 0.30 84.313% * 14.0937% (0.18 2.84 10.43) = 89.723% kept HG LEU 73 - HN CYS 21 6.74 +/- 0.34 1.902% * 42.7254% (0.80 1.88 7.31) = 6.136% kept HG12 ILE 19 - HN CYS 21 7.26 +/- 0.18 1.241% * 36.1295% (0.73 1.76 0.02) = 3.385% kept HB3 LEU 115 - HN ILE 119 5.75 +/- 0.29 4.735% * 1.8930% (0.10 0.68 9.33) = 0.677% HG LEU 80 - HN CYS 21 8.26 +/- 1.27 0.947% * 0.4735% (0.84 0.02 0.02) = 0.034% QG LYS+ 66 - HN ILE 119 7.59 +/- 0.75 1.086% * 0.1694% (0.30 0.02 0.02) = 0.014% HD3 LYS+ 121 - HN ILE 119 5.89 +/- 0.40 4.386% * 0.0354% (0.06 0.02 0.63) = 0.012% HB2 LEU 80 - HN CYS 21 8.37 +/- 0.76 0.640% * 0.1750% (0.31 0.02 0.02) = 0.008% QB ALA 61 - HN CYS 21 11.48 +/- 0.72 0.085% * 0.5470% (0.97 0.02 0.02) = 0.003% QB ALA 61 - HN ILE 119 10.09 +/- 0.29 0.167% * 0.1729% (0.30 0.02 0.02) = 0.002% QB ALA 110 - HN ILE 119 10.65 +/- 0.30 0.118% * 0.1434% (0.25 0.02 0.02) = 0.001% HB3 LEU 67 - HN ILE 119 11.60 +/- 1.05 0.093% * 0.1791% (0.32 0.02 0.02) = 0.001% HB3 LEU 67 - HN CYS 21 15.37 +/- 0.95 0.014% * 0.5668% (1.00 0.02 0.02) = 0.001% QB ALA 110 - HN CYS 21 15.40 +/- 0.62 0.013% * 0.4539% (0.80 0.02 0.02) = 0.000% HG LEU 67 - HN ILE 119 11.54 +/- 2.16 0.142% * 0.0399% (0.07 0.02 0.02) = 0.000% QG LYS+ 66 - HN CYS 21 16.97 +/- 0.77 0.007% * 0.5362% (0.95 0.02 0.02) = 0.000% HG LEU 40 - HN ILE 119 12.04 +/- 0.53 0.059% * 0.0553% (0.10 0.02 0.02) = 0.000% HG LEU 40 - HN CYS 21 15.62 +/- 1.27 0.013% * 0.1750% (0.31 0.02 0.02) = 0.000% HG LEU 67 - HN CYS 21 16.55 +/- 1.52 0.009% * 0.1262% (0.22 0.02 0.02) = 0.000% HG LEU 73 - HN ILE 119 17.20 +/- 0.44 0.007% * 0.1434% (0.25 0.02 0.02) = 0.000% HB3 LEU 115 - HN CYS 21 17.87 +/- 0.63 0.005% * 0.1750% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 119 18.59 +/- 1.57 0.005% * 0.1230% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN CYS 21 22.45 +/- 1.09 0.001% * 0.3894% (0.69 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 119 20.10 +/- 0.48 0.003% * 0.1301% (0.23 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ILE 119 18.18 +/- 0.50 0.005% * 0.0314% (0.06 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN CYS 21 22.97 +/- 1.80 0.001% * 0.1122% (0.20 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 119 25.63 +/- 1.23 0.001% * 0.1496% (0.26 0.02 0.02) = 0.000% HB2 LEU 80 - HN ILE 119 24.19 +/- 0.64 0.001% * 0.0553% (0.10 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.02 A, kept. Peak 1194 (2.19, 7.45, 112.50 ppm): 7 chemical-shift based assignments, quality = 0.485, support = 3.17, residual support = 83.5: O QG GLN 17 - HE21 GLN 17 2.18 +/- 0.07 99.994% * 97.5006% (0.48 3.17 83.53) = 100.000% kept HB VAL 70 - HE21 GLN 17 12.10 +/- 0.86 0.004% * 0.5437% (0.43 0.02 0.02) = 0.000% HB2 LYS+ 38 - HE21 GLN 17 19.27 +/- 4.27 0.001% * 0.6509% (0.51 0.02 0.02) = 0.000% HB2 GLU- 25 - HE21 GLN 17 20.94 +/- 2.03 0.000% * 0.7177% (0.57 0.02 0.02) = 0.000% HG3 GLU- 29 - HE21 GLN 17 18.80 +/- 2.41 0.000% * 0.2492% (0.20 0.02 0.02) = 0.000% HB2 MET 96 - HE21 GLN 17 19.30 +/- 1.10 0.000% * 0.1996% (0.16 0.02 0.02) = 0.000% HB2 GLN 90 - HE21 GLN 17 28.75 +/- 1.50 0.000% * 0.1383% (0.11 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1195 (8.26, 7.69, 115.83 ppm): 2 chemical-shift based assignments, quality = 0.726, support = 5.65, residual support = 51.1: T HN VAL 18 - HN GLN 17 4.41 +/- 0.02 99.471% * 99.9055% (0.73 10.00 5.65 51.13) = 99.999% kept HN SER 13 - HN GLN 17 10.63 +/- 0.47 0.529% * 0.0945% (0.69 1.00 0.02 0.02) = 0.001% Distance limit 4.16 A violated in 0 structures by 0.26 A, kept. Peak 1196 (7.68, 8.27, 122.56 ppm): 3 chemical-shift based assignments, quality = 0.891, support = 5.65, residual support = 51.1: T HN GLN 17 - HN VAL 18 4.41 +/- 0.02 99.815% * 99.7850% (0.89 10.00 5.65 51.13) = 100.000% kept HD21 ASN 69 - HN VAL 18 12.84 +/- 0.85 0.181% * 0.1079% (0.96 1.00 0.02 0.02) = 0.000% HN TRP 87 - HN VAL 18 23.98 +/- 0.46 0.004% * 0.1071% (0.96 1.00 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.10 A, kept. Peak 1197 (8.46, 8.93, 131.32 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 3.25, residual support = 8.34: T HN LYS+ 74 - HN ILE 19 4.33 +/- 0.28 99.686% * 99.4791% (0.41 10.00 3.25 8.34) = 99.999% kept HN THR 46 - HN ILE 19 11.65 +/- 0.41 0.273% * 0.2021% (0.84 1.00 0.02 0.02) = 0.001% HN MET 92 - HN ILE 19 18.74 +/- 1.60 0.018% * 0.2335% (0.97 1.00 0.02 0.02) = 0.000% HN MET 11 - HN ILE 19 19.66 +/- 2.33 0.018% * 0.0373% (0.15 1.00 0.02 0.02) = 0.000% HN ASP- 113 - HN ILE 19 22.56 +/- 0.61 0.005% * 0.0479% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.06 A, kept. Peak 1198 (8.11, 9.21, 123.27 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 2.88, residual support = 2.86: HN THR 26 - HN VAL 24 4.57 +/- 0.08 93.410% * 99.4355% (0.87 2.88 2.86) = 99.989% kept HN LEU 80 - HN VAL 24 7.27 +/- 0.58 6.506% * 0.1577% (0.20 0.02 9.17) = 0.011% HN ALA 34 - HN VAL 24 15.11 +/- 0.29 0.072% * 0.1078% (0.14 0.02 0.02) = 0.000% HN CYS 53 - HN VAL 24 20.47 +/- 0.69 0.012% * 0.2990% (0.38 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.10 A, kept. Peak 1199 (7.33, 9.21, 123.27 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 4.38, residual support = 25.3: HN THR 23 - HN VAL 24 4.21 +/- 0.07 93.299% * 98.2413% (0.98 4.38 25.32) = 99.978% kept HE3 TRP 27 - HN VAL 24 6.88 +/- 0.48 5.225% * 0.3499% (0.76 0.02 22.00) = 0.020% HD2 HIS 22 - HN VAL 24 8.45 +/- 0.18 1.425% * 0.1019% (0.22 0.02 0.02) = 0.002% QE PHE 95 - HN VAL 24 16.12 +/- 0.68 0.031% * 0.4538% (0.99 0.02 0.02) = 0.000% HD1 TRP 49 - HN VAL 24 18.48 +/- 1.26 0.014% * 0.1562% (0.34 0.02 0.02) = 0.000% QD PHE 55 - HN VAL 24 23.58 +/- 1.00 0.003% * 0.3824% (0.84 0.02 0.02) = 0.000% HN LEU 67 - HN VAL 24 23.48 +/- 0.46 0.003% * 0.3145% (0.69 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 1200 (10.58, 10.20, 129.00 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 0.02, residual support = 0.02: HE1 TRP 87 - HE1 TRP 27 10.22 +/- 1.18 100.000% *100.0000% (0.53 0.02 0.02) = 100.000% kept Distance limit 3.94 A violated in 20 structures by 6.28 A, eliminated. Peak unassigned. Peak 1202 (8.08, 8.36, 120.50 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.82, residual support = 18.0: T HN ALA 34 - HN ASN 35 2.52 +/- 0.07 97.498% * 98.9220% (0.98 10.00 3.82 17.97) = 99.999% kept HN GLN 32 - HN ASN 35 4.65 +/- 0.08 2.502% * 0.0531% (0.53 1.00 0.02 7.96) = 0.001% T HN LEU 80 - HN ASN 35 21.17 +/- 0.51 0.000% * 0.9316% (0.92 10.00 0.02 0.02) = 0.000% HN CYS 53 - HN ASN 35 27.56 +/- 0.64 0.000% * 0.0733% (0.73 1.00 0.02 0.02) = 0.000% HN SER 85 - HN ASN 35 24.91 +/- 0.54 0.000% * 0.0200% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 1203 (7.91, 7.76, 119.36 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.99, residual support = 19.7: T HN SER 37 - HN GLU- 36 2.34 +/- 0.09 99.999% * 99.7690% (0.98 10.00 3.99 19.69) = 100.000% kept HN CYS 21 - HN GLU- 36 16.59 +/- 0.47 0.001% * 0.0418% (0.41 1.00 0.02 0.02) = 0.000% HN ILE 119 - HN GLU- 36 24.18 +/- 0.69 0.000% * 0.0883% (0.87 1.00 0.02 0.02) = 0.000% HN ILE 89 - HN GLU- 36 27.08 +/- 0.91 0.000% * 0.1009% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1204 (7.88, 7.75, 114.55 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 5.44, residual support = 28.8: T HN LYS+ 38 - HN THR 39 2.88 +/- 0.33 99.935% * 99.8693% (1.00 10.00 5.44 28.77) = 100.000% kept HN LEU 31 - HN THR 39 10.49 +/- 0.42 0.063% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% HN ASP- 62 - HN THR 39 19.05 +/- 0.98 0.002% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HN ARG+ 54 - HN THR 39 28.09 +/- 0.89 0.000% * 0.0688% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.04 A, kept. Peak 1205 (9.33, 9.16, 125.94 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 4.0, residual support = 16.4: HN MET 96 - HN VAL 43 2.75 +/- 0.26 99.866% * 99.8546% (0.76 4.00 16.41) = 100.000% kept HN PHE 72 - HN VAL 43 8.40 +/- 0.18 0.134% * 0.1454% (0.22 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 1206 (8.97, 8.78, 123.55 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 3.83, residual support = 6.5: HN LEU 73 - HN ASP- 44 3.98 +/- 0.23 95.270% * 67.4483% (0.38 3.88 6.64) = 97.778% kept HN VAL 42 - HN ASP- 44 6.62 +/- 0.19 4.613% * 31.6274% (0.38 1.82 0.02) = 2.220% kept HN LYS+ 106 - HN ASP- 44 12.31 +/- 0.32 0.117% * 0.9242% (1.00 0.02 0.02) = 0.002% Distance limit 4.13 A violated in 0 structures by 0.03 A, kept. Peak 1207 (8.97, 9.16, 125.94 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 5.67, residual support = 36.2: HN VAL 42 - HN VAL 43 4.41 +/- 0.09 65.053% * 72.5824% (0.38 6.32 41.64) = 83.720% kept HN LEU 73 - HN VAL 43 4.94 +/- 0.30 34.234% * 26.8067% (0.38 2.33 8.37) = 16.272% kept HN LYS+ 106 - HN VAL 43 9.36 +/- 0.17 0.713% * 0.6109% (1.00 0.02 0.02) = 0.008% Distance limit 4.15 A violated in 0 structures by 0.01 A, kept. Peak 1208 (7.58, 8.78, 123.55 ppm): 5 chemical-shift based assignments, quality = 0.769, support = 0.02, residual support = 0.02: HN LEU 63 - HN ASP- 44 10.12 +/- 0.38 58.459% * 15.3753% (0.65 0.02 0.02) = 50.828% kept HN ILE 56 - HN ASP- 44 12.20 +/- 0.39 19.381% * 18.1638% (0.76 0.02 0.02) = 19.907% kept HN LYS+ 111 - HN ASP- 44 13.29 +/- 0.55 11.715% * 23.7147% (1.00 0.02 0.02) = 15.710% kept HN ALA 84 - HN ASP- 44 13.94 +/- 0.36 8.731% * 23.7147% (1.00 0.02 0.02) = 11.709% kept HE21 GLN 32 - HN ASP- 44 18.37 +/- 0.91 1.715% * 19.0315% (0.80 0.02 0.02) = 1.845% kept Distance limit 4.12 A violated in 20 structures by 5.12 A, eliminated. Peak unassigned. Peak 1209 (7.26, 8.78, 123.55 ppm): 5 chemical-shift based assignments, quality = 0.448, support = 0.711, residual support = 2.35: QD PHE 60 - HN ASP- 44 4.76 +/- 0.47 88.241% * 57.8589% (0.41 0.75 2.53) = 92.783% kept QE PHE 59 - HN ASP- 44 7.23 +/- 0.91 10.958% * 36.0715% (0.92 0.21 0.02) = 7.183% kept HN PHE 59 - HN ASP- 44 11.41 +/- 0.32 0.480% * 2.1248% (0.57 0.02 0.02) = 0.019% HN LYS+ 66 - HN ASP- 44 12.96 +/- 0.29 0.225% * 3.3658% (0.90 0.02 0.02) = 0.014% HN LYS+ 81 - HN ASP- 44 15.06 +/- 0.39 0.095% * 0.5791% (0.15 0.02 0.02) = 0.001% Distance limit 4.41 A violated in 3 structures by 0.29 A, kept. Peak 1210 (7.68, 7.86, 120.86 ppm): 3 chemical-shift based assignments, quality = 0.654, support = 0.0198, residual support = 0.0198: HN GLN 17 - HN ASP- 62 11.34 +/- 0.68 80.280% * 29.1578% (0.63 0.02 0.02) = 76.743% kept HD21 ASN 69 - HN ASP- 62 14.72 +/- 1.37 19.055% * 36.0114% (0.77 0.02 0.02) = 22.497% kept HN TRP 87 - HN ASP- 62 25.45 +/- 0.53 0.665% * 34.8308% (0.75 0.02 0.02) = 0.760% Distance limit 3.34 A violated in 20 structures by 7.59 A, eliminated. Peak unassigned. Peak 1211 (7.57, 7.86, 120.86 ppm): 5 chemical-shift based assignments, quality = 0.324, support = 5.87, residual support = 42.6: T HN LEU 63 - HN ASP- 62 2.44 +/- 0.09 99.967% * 98.0197% (0.32 10.00 5.87 42.60) = 100.000% kept T HN ILE 56 - HN ASP- 62 9.60 +/- 0.23 0.029% * 1.2712% (0.42 10.00 0.02 0.02) = 0.000% HN LYS+ 111 - HN ASP- 62 12.95 +/- 0.37 0.005% * 0.2265% (0.75 1.00 0.02 0.02) = 0.000% HN ALA 84 - HN ASP- 62 23.64 +/- 0.44 0.000% * 0.2265% (0.75 1.00 0.02 0.02) = 0.000% HE21 GLN 32 - HN ASP- 62 26.40 +/- 0.81 0.000% * 0.2560% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 1212 (8.75, 8.95, 120.59 ppm): 2 chemical-shift based assignments, quality = 0.926, support = 0.02, residual support = 0.02: HN PHE 45 - HN LEU 73 8.37 +/- 0.23 97.042% * 48.0011% (0.92 0.02 0.02) = 96.804% kept HN ALA 110 - HN LEU 73 15.08 +/- 0.51 2.958% * 51.9989% (1.00 0.02 0.02) = 3.196% kept Distance limit 3.89 A violated in 20 structures by 4.43 A, eliminated. Peak unassigned. Peak 1213 (8.51, 9.10, 128.88 ppm): 4 chemical-shift based assignments, quality = 0.415, support = 3.92, residual support = 20.2: HN VAL 75 - HN ASP- 76 4.23 +/- 0.16 74.389% * 43.6825% (0.28 4.64 27.11) = 69.451% kept HN ASP- 78 - HN ASP- 76 5.08 +/- 0.19 25.604% * 55.8256% (0.73 2.27 4.46) = 30.549% kept HN LYS+ 112 - HN ASP- 76 20.15 +/- 0.54 0.006% * 0.3036% (0.45 0.02 0.02) = 0.000% HN MET 11 - HN ASP- 76 28.35 +/- 3.27 0.001% * 0.1883% (0.28 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 1214 (7.57, 8.49, 124.18 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 5.45, residual support = 26.8: T HN LYS+ 111 - HN LYS+ 112 4.19 +/- 0.09 97.281% * 99.6886% (0.87 10.00 5.45 26.79) = 99.998% kept HN ILE 56 - HN LYS+ 112 7.69 +/- 0.31 2.625% * 0.0559% (0.49 1.00 0.02 8.57) = 0.002% HN LEU 63 - HN LYS+ 112 13.43 +/- 0.29 0.091% * 0.0431% (0.38 1.00 0.02 0.02) = 0.000% HN ALA 84 - HN LYS+ 112 24.13 +/- 0.50 0.003% * 0.0997% (0.87 1.00 0.02 0.02) = 0.000% HE21 GLN 32 - HN LYS+ 112 33.66 +/- 1.05 0.000% * 0.1126% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 1215 (7.30, 8.17, 116.99 ppm): 5 chemical-shift based assignments, quality = 0.357, support = 0.02, residual support = 0.02: QD PHE 55 - HN GLN 116 6.97 +/- 0.43 86.983% * 11.5373% (0.28 0.02 0.02) = 76.562% kept QD PHE 60 - HN GLN 116 10.24 +/- 1.00 10.682% * 26.8436% (0.65 0.02 0.02) = 21.876% kept HN LYS+ 66 - HN GLN 116 12.92 +/- 0.36 2.209% * 8.2119% (0.20 0.02 0.02) = 1.384% kept HE3 TRP 27 - HN GLN 116 21.55 +/- 0.39 0.104% * 14.1544% (0.34 0.02 0.02) = 0.112% HN LYS+ 81 - HN GLN 116 27.90 +/- 0.54 0.022% * 39.2529% (0.95 0.02 0.02) = 0.065% Distance limit 4.20 A violated in 20 structures by 2.61 A, eliminated. Peak unassigned. Peak 1216 (3.69, 7.43, 118.69 ppm): 7 chemical-shift based assignments, quality = 0.782, support = 4.94, residual support = 42.1: O HA ILE 119 - HN ALA 120 3.62 +/- 0.01 79.212% * 59.8629% (0.80 5.10 49.21) = 85.285% kept HA THR 118 - HN ALA 120 4.55 +/- 0.21 20.723% * 39.4806% (0.67 4.02 0.61) = 14.715% kept HD3 PRO 58 - HN ALA 120 12.37 +/- 0.20 0.051% * 0.0535% (0.18 0.02 0.02) = 0.000% HA2 GLY 109 - HN ALA 120 15.71 +/- 0.40 0.012% * 0.1112% (0.38 0.02 0.02) = 0.000% HA VAL 75 - HN ALA 120 22.06 +/- 0.41 0.002% * 0.1112% (0.38 0.02 0.02) = 0.000% HB2 TRP 49 - HN ALA 120 26.32 +/- 0.78 0.001% * 0.2165% (0.74 0.02 0.02) = 0.000% HA ALA 84 - HN ALA 120 27.71 +/- 0.47 0.000% * 0.1640% (0.56 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1217 (4.24, 7.43, 118.69 ppm): 5 chemical-shift based assignments, quality = 0.921, support = 1.02, residual support = 6.04: HA SER 117 - HN ALA 120 3.40 +/- 0.13 99.835% * 96.4355% (0.92 1.02 6.04) = 99.998% kept HA ASP- 62 - HN ALA 120 10.15 +/- 0.29 0.146% * 0.9994% (0.49 0.02 0.02) = 0.002% HA ALA 57 - HN ALA 120 14.48 +/- 0.24 0.017% * 0.7809% (0.38 0.02 0.02) = 0.000% HB THR 26 - HN ALA 120 28.79 +/- 0.53 0.000% * 1.4516% (0.71 0.02 0.02) = 0.000% HA1 GLY 51 - HN ALA 120 22.55 +/- 0.39 0.001% * 0.3327% (0.16 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 1218 (2.48, 7.41, 111.00 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 4.01, residual support = 123.1: O HG3 GLN 116 - HE21 GLN 116 3.40 +/- 0.27 99.994% * 99.1066% (0.69 4.01 123.14) = 100.000% kept HG3 MET 96 - HE21 GLN 116 18.27 +/- 0.98 0.005% * 0.1604% (0.22 0.02 0.02) = 0.000% HB3 TRP 87 - HE21 GLN 116 27.83 +/- 1.15 0.000% * 0.4369% (0.61 0.02 0.02) = 0.000% HG2 GLU- 36 - HE21 GLN 116 30.38 +/- 2.12 0.000% * 0.2961% (0.41 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 1219 (1.45, 7.41, 111.00 ppm): 13 chemical-shift based assignments, quality = 0.544, support = 3.08, residual support = 71.6: HG LEU 115 - HE21 GLN 116 6.06 +/- 0.77 17.695% * 27.7772% (0.41 4.11 103.86) = 43.863% kept QB ALA 120 - HE21 GLN 116 4.58 +/- 0.52 72.138% * 4.8215% (0.41 0.71 0.30) = 31.038% kept HB3 LEU 115 - HE21 GLN 116 7.48 +/- 0.80 4.275% * 65.5147% (0.95 4.21 103.86) = 24.992% kept QG LYS+ 66 - HE21 GLN 116 7.74 +/- 1.29 4.531% * 0.2259% (0.69 0.02 0.02) = 0.091% QB ALA 61 - HE21 GLN 116 10.07 +/- 1.25 0.769% * 0.1122% (0.34 0.02 0.02) = 0.008% HG LEU 67 - HE21 GLN 116 14.08 +/- 1.89 0.129% * 0.2852% (0.87 0.02 0.02) = 0.003% QB ALA 110 - HE21 GLN 116 11.45 +/- 0.56 0.300% * 0.0576% (0.18 0.02 0.02) = 0.002% HB3 LEU 67 - HE21 GLN 116 14.36 +/- 1.42 0.089% * 0.1601% (0.49 0.02 0.02) = 0.001% HG LEU 40 - HE21 GLN 116 16.26 +/- 1.21 0.036% * 0.3111% (0.95 0.02 0.02) = 0.001% HG LEU 73 - HE21 GLN 116 20.87 +/- 1.35 0.008% * 0.2852% (0.87 0.02 0.02) = 0.000% HB3 LEU 40 - HE21 GLN 116 17.53 +/- 1.29 0.023% * 0.0732% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 102 - HE21 GLN 116 23.40 +/- 1.95 0.004% * 0.3111% (0.95 0.02 0.02) = 0.000% HG LEU 80 - HE21 GLN 116 28.77 +/- 1.83 0.001% * 0.0651% (0.20 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.01 A, kept. Peak 1220 (2.02, 8.66, 115.11 ppm): 12 chemical-shift based assignments, quality = 0.476, support = 1.36, residual support = 0.727: QB GLU- 114 - HN SER 117 4.94 +/- 0.16 42.731% * 63.7390% (0.61 1.27 0.81) = 68.169% kept HB ILE 119 - HN SER 117 4.82 +/- 0.28 49.722% * 25.3279% (0.20 1.55 0.56) = 31.520% kept HB2 LYS+ 111 - HN SER 117 6.62 +/- 0.30 7.490% * 1.6474% (1.00 0.02 0.02) = 0.309% HB3 PRO 68 - HN SER 117 19.48 +/- 0.60 0.012% * 1.3791% (0.84 0.02 0.02) = 0.000% HG2 PRO 68 - HN SER 117 18.63 +/- 0.72 0.016% * 0.7402% (0.45 0.02 0.02) = 0.000% QB GLU- 15 - HN SER 117 21.30 +/- 0.62 0.007% * 1.6474% (1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HN SER 117 21.43 +/- 0.71 0.007% * 1.6474% (1.00 0.02 0.02) = 0.000% HB ILE 19 - HN SER 117 22.20 +/- 0.56 0.005% * 0.8687% (0.53 0.02 0.02) = 0.000% HB3 GLU- 100 - HN SER 117 22.96 +/- 0.74 0.004% * 0.4117% (0.25 0.02 0.02) = 0.000% HG3 GLN 30 - HN SER 117 26.37 +/- 0.83 0.002% * 0.7402% (0.45 0.02 0.02) = 0.000% HB2 GLN 30 - HN SER 117 24.63 +/- 0.78 0.003% * 0.3267% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HN SER 117 32.18 +/- 0.63 0.001% * 1.5241% (0.92 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.01 A, kept. Peak 1221 (1.46, 8.66, 115.11 ppm): 10 chemical-shift based assignments, quality = 0.855, support = 2.42, residual support = 2.97: HG LEU 115 - HN SER 117 4.94 +/- 0.72 48.325% * 34.3569% (0.84 2.56 2.12) = 56.198% kept HB3 LEU 115 - HN SER 117 5.94 +/- 0.23 13.884% * 47.1243% (0.92 3.18 2.12) = 22.145% kept QB ALA 120 - HN SER 117 5.07 +/- 0.12 37.089% * 17.2489% (0.84 1.29 6.04) = 21.654% kept QG LYS+ 66 - HN SER 117 10.45 +/- 0.70 0.499% * 0.0892% (0.28 0.02 0.02) = 0.002% HG LEU 67 - HN SER 117 15.30 +/- 2.19 0.064% * 0.3146% (0.98 0.02 0.02) = 0.001% HG LEU 40 - HN SER 117 15.44 +/- 0.59 0.046% * 0.2963% (0.92 0.02 0.02) = 0.000% HB3 LEU 40 - HN SER 117 16.97 +/- 0.51 0.026% * 0.1947% (0.61 0.02 0.02) = 0.000% HB3 LEU 67 - HN SER 117 15.39 +/- 1.05 0.050% * 0.0495% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN SER 117 20.76 +/- 1.67 0.009% * 0.1817% (0.57 0.02 0.02) = 0.000% HG LEU 73 - HN SER 117 20.17 +/- 0.59 0.009% * 0.1439% (0.45 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.01 A, kept. Peak 1222 (2.99, 9.38, 128.74 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 2.95, residual support = 17.8: HB2 PHE 97 - HN LEU 104 3.42 +/- 0.35 96.257% * 98.0851% (1.00 2.95 17.78) = 99.986% kept QE LYS+ 106 - HN LEU 104 7.23 +/- 0.93 1.438% * 0.5095% (0.76 0.02 0.02) = 0.008% QE LYS+ 99 - HN LEU 104 6.89 +/- 0.60 2.247% * 0.2502% (0.38 0.02 19.55) = 0.006% HB3 PHE 60 - HN LEU 104 14.83 +/- 0.96 0.018% * 0.3775% (0.57 0.02 0.02) = 0.000% HB3 TRP 27 - HN LEU 104 16.75 +/- 0.61 0.008% * 0.6608% (0.99 0.02 0.02) = 0.000% QE LYS+ 38 - HN LEU 104 13.40 +/- 1.03 0.032% * 0.1168% (0.18 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 1223 (1.83, 9.38, 128.74 ppm): 9 chemical-shift based assignments, quality = 0.938, support = 5.5, residual support = 36.8: HG12 ILE 103 - HN LEU 104 4.36 +/- 0.32 73.455% * 83.5480% (0.97 5.71 38.98) = 94.324% kept QB LYS+ 102 - HN LEU 104 5.28 +/- 0.26 24.648% * 14.9607% (0.49 2.03 0.27) = 5.668% kept HB VAL 41 - HN LEU 104 8.92 +/- 0.96 1.514% * 0.3033% (1.00 0.02 0.02) = 0.007% QB LYS+ 66 - HN LEU 104 12.84 +/- 0.72 0.125% * 0.2869% (0.95 0.02 0.02) = 0.001% HB2 LEU 71 - HN LEU 104 12.42 +/- 0.36 0.149% * 0.1035% (0.34 0.02 0.02) = 0.000% HG LEU 123 - HN LEU 104 14.48 +/- 0.58 0.059% * 0.2318% (0.76 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 104 17.93 +/- 0.27 0.016% * 0.2202% (0.73 0.02 0.02) = 0.000% QB LYS+ 65 - HN LEU 104 16.32 +/- 0.40 0.028% * 0.1138% (0.38 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 104 21.11 +/- 0.80 0.006% * 0.2318% (0.76 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.01 A, kept. Peak 1224 (1.41, 8.62, 122.05 ppm): 11 chemical-shift based assignments, quality = 0.607, support = 1.68, residual support = 29.1: QB LEU 98 - HN ILE 103 3.46 +/- 0.28 99.893% * 88.3089% (0.61 1.68 29.09) = 99.998% kept HD3 LYS+ 121 - HN ILE 103 13.40 +/- 1.58 0.069% * 1.5546% (0.90 0.02 0.02) = 0.001% HB3 LEU 67 - HN ILE 103 15.82 +/- 0.55 0.012% * 0.7126% (0.41 0.02 0.02) = 0.000% QB ALA 110 - HN ILE 103 17.73 +/- 0.32 0.006% * 1.3880% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ILE 103 20.28 +/- 0.48 0.003% * 1.5036% (0.87 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 103 20.40 +/- 1.02 0.003% * 1.5036% (0.87 0.02 0.02) = 0.000% QB ALA 61 - HN ILE 103 18.90 +/- 0.30 0.004% * 0.9814% (0.57 0.02 0.02) = 0.000% HB2 LEU 80 - HN ILE 103 21.50 +/- 1.11 0.002% * 1.6991% (0.98 0.02 0.02) = 0.000% QG LYS+ 66 - HN ILE 103 18.29 +/- 0.74 0.005% * 0.4322% (0.25 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 103 22.04 +/- 1.50 0.002% * 1.3247% (0.76 0.02 0.02) = 0.000% QB ALA 12 - HN ILE 103 24.55 +/- 1.79 0.001% * 0.5913% (0.34 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1225 (0.73, 8.62, 122.05 ppm): 7 chemical-shift based assignments, quality = 0.886, support = 5.44, residual support = 37.3: QD2 LEU 104 - HN ILE 103 4.21 +/- 0.16 50.836% * 81.5471% (1.00 5.73 38.98) = 83.462% kept QD1 LEU 98 - HN ILE 103 4.30 +/- 0.55 46.485% * 17.6677% (0.31 4.02 29.09) = 16.535% kept QG1 VAL 41 - HN ILE 103 7.35 +/- 0.44 1.934% * 0.0564% (0.20 0.02 0.02) = 0.002% QG1 VAL 43 - HN ILE 103 8.93 +/- 0.89 0.713% * 0.0971% (0.34 0.02 0.02) = 0.001% QD1 ILE 19 - HN ILE 103 17.41 +/- 0.71 0.010% * 0.2748% (0.97 0.02 0.02) = 0.000% QG2 VAL 18 - HN ILE 103 16.56 +/- 0.57 0.014% * 0.1612% (0.57 0.02 0.02) = 0.000% QG2 THR 46 - HN ILE 103 18.27 +/- 0.55 0.008% * 0.1956% (0.69 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 1226 (0.58, 9.38, 128.74 ppm): 7 chemical-shift based assignments, quality = 0.411, support = 6.85, residual support = 219.5: QD1 LEU 104 - HN LEU 104 4.15 +/- 0.10 95.215% * 97.1136% (0.41 6.85 219.54) = 99.976% kept QD1 LEU 63 - HN LEU 104 8.18 +/- 0.52 1.783% * 0.6651% (0.97 0.02 0.02) = 0.013% QD2 LEU 63 - HN LEU 104 8.80 +/- 0.91 1.238% * 0.5005% (0.73 0.02 0.02) = 0.007% QG2 VAL 41 - HN LEU 104 8.42 +/- 0.46 1.422% * 0.1364% (0.20 0.02 0.02) = 0.002% QD1 LEU 73 - HN LEU 104 11.51 +/- 0.62 0.225% * 0.6651% (0.97 0.02 0.02) = 0.002% QD2 LEU 115 - HN LEU 104 13.16 +/- 0.44 0.096% * 0.4734% (0.69 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 104 17.01 +/- 0.56 0.021% * 0.4459% (0.65 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1227 (0.71, 7.80, 116.22 ppm): 3 chemical-shift based assignments, quality = 0.53, support = 4.48, residual support = 21.6: QD2 LEU 104 - HN ASP- 105 4.28 +/- 0.15 65.614% * 37.8960% (0.18 6.61 36.29) = 53.966% kept QD1 LEU 98 - HN ASP- 105 4.88 +/- 0.59 34.358% * 61.7333% (0.95 1.99 4.43) = 46.034% kept QG2 ILE 19 - HN ASP- 105 15.66 +/- 0.66 0.028% * 0.3707% (0.57 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 1228 (1.38, 8.97, 118.18 ppm): 15 chemical-shift based assignments, quality = 0.897, support = 4.03, residual support = 134.2: HG3 LYS+ 106 - HN LYS+ 106 3.17 +/- 0.52 97.897% * 95.5486% (0.90 4.03 134.24) = 99.997% kept HD3 LYS+ 121 - HN LYS+ 106 7.28 +/- 1.03 1.265% * 0.0925% (0.18 0.02 0.02) = 0.001% QB LEU 98 - HN LYS+ 106 8.80 +/- 0.23 0.301% * 0.2171% (0.41 0.02 0.02) = 0.001% HB VAL 42 - HN LYS+ 106 10.85 +/- 0.37 0.079% * 0.5270% (1.00 0.02 0.02) = 0.000% HG LEU 98 - HN LYS+ 106 9.48 +/- 0.95 0.281% * 0.1176% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 106 12.90 +/- 1.21 0.052% * 0.5235% (0.99 0.02 0.02) = 0.000% HB3 PRO 93 - HN LYS+ 106 11.90 +/- 0.39 0.048% * 0.1802% (0.34 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 106 14.36 +/- 0.34 0.016% * 0.5097% (0.97 0.02 0.02) = 0.000% QB ALA 124 - HN LYS+ 106 12.40 +/- 0.90 0.043% * 0.0815% (0.15 0.02 0.02) = 0.000% HB3 LEU 73 - HN LYS+ 106 16.71 +/- 0.48 0.006% * 0.5270% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 106 19.21 +/- 0.71 0.003% * 0.5270% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 106 22.12 +/- 0.89 0.001% * 0.5177% (0.98 0.02 0.02) = 0.000% QB ALA 84 - HN LYS+ 106 18.65 +/- 0.51 0.003% * 0.1630% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 106 18.15 +/- 0.36 0.004% * 0.1045% (0.20 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 106 26.24 +/- 1.48 0.000% * 0.3628% (0.69 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 1229 (1.08, 8.97, 118.18 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 2.84, residual support = 25.3: QG1 VAL 107 - HN LYS+ 106 3.85 +/- 0.17 99.600% * 97.0391% (0.53 2.84 25.34) = 99.997% kept HG LEU 63 - HN LYS+ 106 10.22 +/- 0.61 0.311% * 0.9433% (0.73 0.02 0.02) = 0.003% HG3 LYS+ 112 - HN LYS+ 106 14.85 +/- 0.85 0.034% * 0.4010% (0.31 0.02 0.02) = 0.000% QG2 VAL 24 - HN LYS+ 106 17.57 +/- 0.75 0.012% * 1.1269% (0.87 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN LYS+ 106 14.98 +/- 0.74 0.030% * 0.2004% (0.15 0.02 0.02) = 0.000% QG1 VAL 24 - HN LYS+ 106 17.72 +/- 1.50 0.013% * 0.2892% (0.22 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 1230 (0.90, 9.14, 128.89 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 4.2, residual support = 60.3: QG1 VAL 108 - HN VAL 108 3.63 +/- 0.06 99.850% * 99.3901% (0.98 4.20 60.33) = 100.000% kept QD1 LEU 40 - HN VAL 108 12.20 +/- 0.28 0.070% * 0.2352% (0.49 0.02 0.02) = 0.000% HB3 LEU 63 - HN VAL 108 12.62 +/- 0.46 0.059% * 0.2542% (0.53 0.02 0.02) = 0.000% QD2 LEU 67 - HN VAL 108 15.30 +/- 1.43 0.021% * 0.1205% (0.25 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1231 (0.63, 7.72, 122.85 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.49, residual support = 7.37: QG2 ILE 89 - HN ALA 91 3.57 +/- 0.38 97.926% * 99.2914% (1.00 2.49 7.37) = 99.998% kept QG1 VAL 83 - HN TRP 27 7.12 +/- 0.83 1.848% * 0.0519% (0.07 0.02 0.02) = 0.001% QG1 VAL 83 - HN ALA 91 10.66 +/- 0.41 0.146% * 0.4198% (0.53 0.02 0.02) = 0.001% QG2 ILE 89 - HN TRP 27 12.25 +/- 1.01 0.071% * 0.0986% (0.12 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 91 21.71 +/- 0.95 0.002% * 0.1231% (0.15 0.02 0.02) = 0.000% QD1 LEU 104 - HN TRP 27 18.29 +/- 0.47 0.007% * 0.0152% (0.02 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.21 A, kept. Peak 1232 (1.26, 10.11, 128.03 ppm): 10 chemical-shift based assignments, quality = 0.446, support = 5.3, residual support = 40.1: HG3 LYS+ 99 - HN GLU- 100 3.47 +/- 0.26 57.861% * 94.9822% (0.45 5.33 40.34) = 99.455% kept QG2 THR 39 - HN GLU- 100 4.33 +/- 1.24 29.016% * 0.7517% (0.95 0.02 0.02) = 0.395% QB ALA 34 - HN GLU- 100 5.25 +/- 1.00 9.447% * 0.5770% (0.73 0.02 0.02) = 0.099% HG3 LYS+ 38 - HN GLU- 100 7.28 +/- 1.73 3.537% * 0.7876% (0.99 0.02 0.02) = 0.050% HG LEU 71 - HN GLU- 100 10.01 +/- 0.69 0.118% * 0.2982% (0.38 0.02 0.02) = 0.001% HG13 ILE 19 - HN GLU- 100 14.82 +/- 1.08 0.011% * 0.5140% (0.65 0.02 0.02) = 0.000% QG2 ILE 56 - HN GLU- 100 17.52 +/- 0.67 0.004% * 0.7126% (0.90 0.02 0.02) = 0.000% QB ALA 91 - HN GLU- 100 21.84 +/- 1.64 0.001% * 0.7517% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN GLU- 100 18.92 +/- 0.81 0.003% * 0.3267% (0.41 0.02 0.02) = 0.000% QG2 THR 23 - HN GLU- 100 19.83 +/- 0.73 0.002% * 0.2982% (0.38 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 1233 (1.37, 7.29, 121.74 ppm): 15 chemical-shift based assignments, quality = 0.566, support = 0.75, residual support = 5.0: QB ALA 84 - HN LYS+ 81 4.19 +/- 0.09 99.856% * 70.7750% (0.57 0.75 5.00) = 99.996% kept HB3 LEU 73 - HN LYS+ 81 14.57 +/- 0.64 0.060% * 3.0773% (0.92 0.02 0.02) = 0.003% HB3 PRO 93 - HN LYS+ 81 17.93 +/- 1.18 0.018% * 2.0219% (0.61 0.02 0.02) = 0.001% HB3 ASP- 44 - HN LYS+ 81 16.51 +/- 0.50 0.027% * 0.7422% (0.22 0.02 0.02) = 0.000% HB VAL 42 - HN LYS+ 81 20.97 +/- 0.62 0.007% * 2.8917% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 81 22.48 +/- 1.39 0.004% * 2.6693% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LYS+ 81 23.80 +/- 1.14 0.003% * 3.3336% (1.00 0.02 0.02) = 0.000% HG LEU 98 - HN LYS+ 81 21.67 +/- 0.89 0.005% * 1.4946% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 81 25.62 +/- 1.15 0.002% * 2.8917% (0.87 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 81 24.69 +/- 2.69 0.003% * 1.3705% (0.41 0.02 0.02) = 0.000% QB LEU 98 - HN LYS+ 81 20.83 +/- 0.75 0.007% * 0.6597% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 81 27.59 +/- 0.63 0.001% * 3.2676% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 81 29.50 +/- 1.68 0.001% * 3.1535% (0.95 0.02 0.02) = 0.000% HB2 LEU 63 - HN LYS+ 81 22.69 +/- 0.54 0.004% * 0.5144% (0.15 0.02 0.02) = 0.000% QB ALA 124 - HN LYS+ 81 30.64 +/- 0.66 0.001% * 1.1371% (0.34 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.13 A, kept. Peak 1234 (0.08, 7.91, 118.70 ppm): 3 chemical-shift based assignments, quality = 0.924, support = 5.71, residual support = 204.7: QD1 ILE 89 - HN ILE 89 3.59 +/- 0.03 84.546% * 91.3064% (0.92 5.80 208.14) = 98.336% kept QG2 VAL 83 - HN ILE 89 4.78 +/- 0.18 15.438% * 8.4593% (1.00 0.50 0.02) = 1.664% kept QD2 LEU 31 - HN ILE 89 15.07 +/- 0.79 0.016% * 0.2343% (0.69 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 1235 (1.34, 7.91, 118.70 ppm): 12 chemical-shift based assignments, quality = 0.411, support = 2.94, residual support = 11.0: QB ALA 84 - HN ILE 89 3.14 +/- 0.09 74.992% * 35.9959% (0.45 2.12 13.94) = 65.422% kept QB ALA 88 - HN ILE 89 3.78 +/- 0.01 24.576% * 58.0405% (0.34 4.49 5.54) = 34.570% kept HB3 LEU 80 - HN ILE 89 7.85 +/- 0.91 0.413% * 0.7429% (0.98 0.02 0.02) = 0.007% HB3 ASP- 44 - HN ILE 89 15.35 +/- 0.41 0.006% * 0.6331% (0.84 0.02 0.02) = 0.000% HB3 PRO 93 - HN ILE 89 14.27 +/- 0.21 0.009% * 0.3116% (0.41 0.02 0.02) = 0.000% HB2 LEU 31 - HN ILE 89 19.80 +/- 1.00 0.001% * 0.7562% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ILE 89 19.99 +/- 0.70 0.001% * 0.7429% (0.98 0.02 0.02) = 0.000% HG LEU 98 - HN ILE 89 19.77 +/- 0.96 0.001% * 0.4291% (0.57 0.02 0.02) = 0.000% HB2 LEU 63 - HN ILE 89 22.19 +/- 0.37 0.001% * 0.6996% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ILE 89 28.23 +/- 0.48 0.000% * 0.6069% (0.80 0.02 0.02) = 0.000% QB ALA 124 - HN ILE 89 28.64 +/- 0.76 0.000% * 0.5206% (0.69 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ILE 89 29.51 +/- 1.11 0.000% * 0.5206% (0.69 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1236 (1.25, 8.62, 127.39 ppm): 11 chemical-shift based assignments, quality = 0.737, support = 3.53, residual support = 32.9: QB ALA 91 - HN GLN 90 3.94 +/- 0.71 74.177% * 61.1787% (0.84 3.04 33.20) = 83.174% kept HG12 ILE 89 - HN GLN 90 4.87 +/- 0.03 25.539% * 35.9449% (0.25 5.98 31.64) = 16.825% kept QG2 ILE 56 - HN GLN 90 11.15 +/- 0.53 0.204% * 0.1810% (0.38 0.02 0.02) = 0.001% HG2 LYS+ 74 - HN GLN 90 13.74 +/- 0.62 0.051% * 0.4453% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN GLN 90 16.42 +/- 0.48 0.018% * 0.0955% (0.20 0.02 0.02) = 0.000% HG13 ILE 19 - HN GLN 90 23.18 +/- 0.67 0.002% * 0.4824% (1.00 0.02 0.02) = 0.000% QG2 THR 39 - HN GLN 90 23.50 +/- 1.09 0.002% * 0.4029% (0.84 0.02 0.02) = 0.000% HG LEU 71 - HN GLN 90 25.21 +/- 1.54 0.001% * 0.4326% (0.90 0.02 0.02) = 0.000% QB ALA 34 - HN GLN 90 20.21 +/- 0.87 0.004% * 0.1074% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN GLN 90 27.72 +/- 0.95 0.001% * 0.4563% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN GLN 90 30.36 +/- 1.90 0.000% * 0.2731% (0.57 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 1237 (2.24, 7.39, 112.01 ppm): 11 chemical-shift based assignments, quality = 0.341, support = 2.76, residual support = 92.1: O QG GLN 90 - HE21 GLN 90 2.16 +/- 0.08 99.959% * 89.7858% (0.34 2.76 92.15) = 99.999% kept HG3 MET 92 - HE21 GLN 90 10.25 +/- 2.28 0.034% * 1.9075% (1.00 0.02 0.02) = 0.001% HB3 ASP- 76 - HE21 GLN 90 12.60 +/- 1.94 0.006% * 1.0800% (0.57 0.02 0.02) = 0.000% HB2 ASP- 44 - HE21 GLN 90 18.17 +/- 1.26 0.000% * 0.3775% (0.20 0.02 0.02) = 0.000% HB2 GLU- 29 - HE21 GLN 90 25.54 +/- 1.87 0.000% * 1.8698% (0.98 0.02 0.02) = 0.000% HB2 ASP- 105 - HE21 GLN 90 25.49 +/- 1.02 0.000% * 1.5274% (0.80 0.02 0.02) = 0.000% HG12 ILE 119 - HE21 GLN 90 26.04 +/- 1.20 0.000% * 1.3103% (0.69 0.02 0.02) = 0.000% HB3 PHE 72 - HE21 GLN 90 23.80 +/- 1.50 0.000% * 0.5304% (0.28 0.02 0.02) = 0.000% QG GLU- 14 - HE21 GLN 90 29.80 +/- 2.07 0.000% * 0.4247% (0.22 0.02 0.02) = 0.000% HG2 GLU- 100 - HE21 GLN 90 34.36 +/- 1.62 0.000% * 0.9285% (0.49 0.02 0.02) = 0.000% QG GLU- 15 - HE21 GLN 90 29.03 +/- 1.95 0.000% * 0.2582% (0.14 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 1238 (2.15, 8.62, 127.39 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 5.67, residual support = 92.1: O HB2 GLN 90 - HN GLN 90 3.37 +/- 0.70 99.915% * 98.2304% (0.73 5.67 92.15) = 100.000% kept HB3 GLU- 79 - HN GLN 90 11.96 +/- 0.84 0.081% * 0.4676% (0.98 0.02 0.02) = 0.000% HB3 GLU- 29 - HN GLN 90 24.77 +/- 1.11 0.001% * 0.4278% (0.90 0.02 0.02) = 0.000% HG3 GLU- 29 - HN GLN 90 23.74 +/- 1.11 0.001% * 0.2510% (0.53 0.02 0.02) = 0.000% QB GLU- 36 - HN GLN 90 27.42 +/- 1.01 0.001% * 0.4760% (1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HN GLN 90 28.73 +/- 1.05 0.000% * 0.0736% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLN 90 30.61 +/- 2.10 0.000% * 0.0736% (0.15 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1239 (0.77, 9.36, 127.59 ppm): 7 chemical-shift based assignments, quality = 0.852, support = 4.83, residual support = 30.7: QD2 LEU 73 - HN PHE 72 3.97 +/- 0.95 74.135% * 88.7334% (0.87 4.94 31.39) = 97.037% kept QG2 VAL 18 - HN PHE 72 5.29 +/- 0.54 20.005% * 9.9611% (0.34 1.41 6.99) = 2.940% kept QG1 VAL 41 - HN PHE 72 7.20 +/- 0.23 2.502% * 0.3166% (0.76 0.02 0.02) = 0.012% QG1 VAL 43 - HN PHE 72 6.91 +/- 0.55 2.842% * 0.2345% (0.57 0.02 0.02) = 0.010% HG LEU 31 - HN PHE 72 10.16 +/- 0.72 0.317% * 0.3998% (0.97 0.02 0.02) = 0.002% QG2 THR 46 - HN PHE 72 11.66 +/- 0.55 0.152% * 0.1033% (0.25 0.02 0.02) = 0.000% QD1 ILE 56 - HN PHE 72 14.02 +/- 0.44 0.045% * 0.2513% (0.61 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.04 A, kept. Peak 1240 (0.40, 9.36, 127.59 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 2.58, residual support = 41.2: QB ALA 64 - HN PHE 72 4.40 +/- 0.47 99.959% * 99.8644% (1.00 2.58 41.18) = 100.000% kept QB ALA 47 - HN PHE 72 16.50 +/- 0.27 0.041% * 0.1356% (0.18 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.14 A, kept. Peak 1241 (2.00, 8.48, 121.30 ppm): 10 chemical-shift based assignments, quality = 0.707, support = 2.61, residual support = 8.34: HB ILE 19 - HN LYS+ 74 4.70 +/- 0.09 97.389% * 95.9634% (0.71 2.61 8.34) = 99.987% kept HB2 GLN 17 - HN LYS+ 74 9.18 +/- 0.24 1.793% * 0.4465% (0.43 0.02 0.02) = 0.009% QB GLU- 15 - HN LYS+ 74 12.06 +/- 0.57 0.359% * 0.4465% (0.43 0.02 0.02) = 0.002% HB3 GLU- 25 - HN LYS+ 74 13.19 +/- 0.42 0.207% * 0.5894% (0.57 0.02 0.02) = 0.001% HG2 PRO 68 - HN LYS+ 74 17.14 +/- 0.33 0.042% * 0.7215% (0.69 0.02 0.02) = 0.000% QB GLU- 114 - HN LYS+ 74 17.70 +/- 0.73 0.035% * 0.7345% (0.71 0.02 0.02) = 0.000% HG3 PRO 58 - HN LYS+ 74 16.65 +/- 0.67 0.051% * 0.2763% (0.27 0.02 0.02) = 0.000% HB3 PRO 68 - HN LYS+ 74 16.37 +/- 1.48 0.064% * 0.1835% (0.18 0.02 0.02) = 0.000% HB2 LEU 115 - HN LYS+ 74 16.93 +/- 0.63 0.046% * 0.2511% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN LYS+ 74 20.57 +/- 0.85 0.015% * 0.3873% (0.37 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.24 A, kept. Peak 1242 (0.60, 8.48, 121.30 ppm): 7 chemical-shift based assignments, quality = 0.373, support = 5.37, residual support = 41.1: QD1 LEU 73 - HN LYS+ 74 4.54 +/- 0.18 91.304% * 97.0952% (0.37 5.37 41.13) = 99.947% kept QD2 LEU 80 - HN LYS+ 74 7.34 +/- 0.59 5.872% * 0.6162% (0.64 0.02 0.02) = 0.041% QG1 VAL 83 - HN LYS+ 74 9.86 +/- 0.45 0.928% * 0.5251% (0.54 0.02 0.02) = 0.005% QD1 LEU 63 - HN LYS+ 74 9.52 +/- 0.49 1.184% * 0.3615% (0.37 0.02 0.02) = 0.005% QG2 ILE 89 - HN LYS+ 74 10.78 +/- 0.63 0.556% * 0.1203% (0.12 0.02 0.02) = 0.001% QD2 LEU 115 - HN LYS+ 74 14.41 +/- 0.75 0.095% * 0.5960% (0.61 0.02 0.02) = 0.001% QD1 LEU 104 - HN LYS+ 74 15.45 +/- 0.33 0.060% * 0.6856% (0.71 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.11 A, kept. Peak 1243 (1.33, 8.52, 119.25 ppm): 12 chemical-shift based assignments, quality = 0.338, support = 4.68, residual support = 28.7: QG2 THR 77 - HN ASP- 78 3.96 +/- 0.11 70.859% * 90.6520% (0.34 4.72 28.97) = 99.223% kept QB ALA 84 - HN ASP- 78 4.72 +/- 0.29 26.135% * 1.8357% (0.15 0.21 0.02) = 0.741% HB3 LEU 80 - HN ASP- 78 7.13 +/- 0.76 2.577% * 0.7735% (0.69 0.02 3.58) = 0.031% QB ALA 88 - HN ASP- 78 9.95 +/- 0.47 0.292% * 0.8177% (0.73 0.02 0.02) = 0.004% HB3 ASP- 44 - HN ASP- 78 11.66 +/- 0.40 0.112% * 0.5049% (0.45 0.02 0.02) = 0.001% HB2 LEU 31 - HN ASP- 78 19.12 +/- 0.36 0.006% * 0.9406% (0.84 0.02 0.02) = 0.000% HB2 LEU 63 - HN ASP- 78 18.05 +/- 0.40 0.008% * 0.6375% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ASP- 78 20.15 +/- 0.52 0.004% * 1.0099% (0.90 0.02 0.02) = 0.000% HG LEU 98 - HN ASP- 78 19.64 +/- 0.72 0.005% * 0.2507% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ASP- 78 27.26 +/- 0.42 0.001% * 1.1261% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ASP- 78 28.25 +/- 1.51 0.001% * 1.1038% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HN ASP- 78 26.75 +/- 0.54 0.001% * 0.3476% (0.31 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1244 (0.36, 8.52, 119.25 ppm): 3 chemical-shift based assignments, quality = 0.92, support = 0.0199, residual support = 0.0199: QB ALA 47 - HN ASP- 78 4.86 +/- 0.67 99.728% * 32.6601% (0.92 0.02 0.02) = 99.713% kept QG1 VAL 42 - HN ASP- 78 13.85 +/- 0.53 0.244% * 34.6797% (0.98 0.02 0.02) = 0.259% HG2 LYS+ 112 - HN ASP- 78 19.63 +/- 0.69 0.028% * 32.6601% (0.92 0.02 0.02) = 0.028% Distance limit 4.42 A violated in 9 structures by 0.55 A, eliminated. Peak unassigned. Peak 1245 (4.26, 8.52, 119.25 ppm): 10 chemical-shift based assignments, quality = 0.618, support = 4.33, residual support = 23.5: HB THR 77 - HN ASP- 78 4.04 +/- 0.19 73.635% * 38.0296% (0.45 4.72 28.97) = 64.298% kept HA GLU- 79 - HN ASP- 78 4.81 +/- 0.16 25.802% * 60.2575% (0.92 3.63 13.64) = 35.699% kept HA SER 85 - HN ASP- 78 10.37 +/- 0.43 0.261% * 0.1611% (0.45 0.02 0.02) = 0.001% HA1 GLY 51 - HN ASP- 78 12.58 +/- 0.53 0.085% * 0.3586% (1.00 0.02 0.02) = 0.001% HA ALA 57 - HN ASP- 78 13.00 +/- 0.57 0.072% * 0.3223% (0.90 0.02 0.02) = 0.001% HA ASP- 44 - HN ASP- 78 11.55 +/- 0.20 0.140% * 0.1349% (0.38 0.02 0.02) = 0.000% HA ILE 103 - HN ASP- 78 22.33 +/- 0.43 0.003% * 0.2035% (0.57 0.02 0.02) = 0.000% HA THR 39 - HN ASP- 78 26.47 +/- 0.34 0.001% * 0.3469% (0.97 0.02 0.02) = 0.000% HA SER 117 - HN ASP- 78 26.14 +/- 0.40 0.001% * 0.0629% (0.18 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 78 32.57 +/- 2.64 0.000% * 0.1226% (0.34 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1246 (4.83, 8.52, 119.25 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.57, residual support = 35.9: O HA ASP- 78 - HN ASP- 78 2.87 +/- 0.00 99.373% * 99.1977% (1.00 4.57 35.90) = 99.999% kept HA LEU 80 - HN ASP- 78 6.81 +/- 0.26 0.570% * 0.2112% (0.49 0.02 3.58) = 0.001% HA THR 23 - HN ASP- 78 10.49 +/- 0.55 0.044% * 0.3763% (0.87 0.02 0.02) = 0.000% HB THR 23 - HN ASP- 78 13.05 +/- 0.67 0.012% * 0.1480% (0.34 0.02 0.02) = 0.000% HA ASP- 105 - HN ASP- 78 22.97 +/- 0.23 0.000% * 0.0669% (0.15 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1248 (3.69, 7.92, 121.27 ppm): 12 chemical-shift based assignments, quality = 0.995, support = 7.95, residual support = 218.6: O HA ILE 119 - HN ILE 119 2.82 +/- 0.01 74.457% * 58.6118% (1.00 8.31 252.22) = 84.472% kept O HA THR 118 - HN ILE 119 3.52 +/- 0.01 19.670% * 40.7828% (0.97 5.99 35.54) = 15.528% kept HA VAL 75 - HN CYS 21 4.40 +/- 0.35 5.856% * 0.0078% (0.06 0.02 2.49) = 0.001% HA2 GLY 109 - HN ILE 119 13.32 +/- 0.37 0.007% * 0.1024% (0.73 0.02 0.02) = 0.000% HA ALA 84 - HN CYS 21 13.76 +/- 0.67 0.006% * 0.0400% (0.28 0.02 0.02) = 0.000% HB2 TRP 49 - HN CYS 21 18.74 +/- 0.56 0.001% * 0.0442% (0.31 0.02 0.02) = 0.000% HA ILE 119 - HN CYS 21 18.90 +/- 0.48 0.001% * 0.0446% (0.32 0.02 0.02) = 0.000% HB2 TRP 49 - HN ILE 119 23.92 +/- 0.73 0.000% * 0.1398% (0.99 0.02 0.02) = 0.000% HA THR 118 - HN CYS 21 20.96 +/- 0.37 0.000% * 0.0430% (0.30 0.02 0.02) = 0.000% HA ALA 84 - HN ILE 119 25.13 +/- 0.48 0.000% * 0.1265% (0.90 0.02 0.02) = 0.000% HA2 GLY 109 - HN CYS 21 20.50 +/- 0.78 0.001% * 0.0324% (0.23 0.02 0.02) = 0.000% HA VAL 75 - HN ILE 119 19.77 +/- 0.38 0.001% * 0.0247% (0.18 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 1249 (3.82, 7.87, 121.30 ppm): 12 chemical-shift based assignments, quality = 0.723, support = 5.22, residual support = 29.2: HB2 CYS 53 - HN ARG+ 54 3.21 +/- 0.24 90.913% * 98.0352% (0.72 5.22 29.17) = 99.979% kept HD2 PRO 58 - HN ARG+ 54 6.18 +/- 0.40 2.074% * 0.4540% (0.87 0.02 0.02) = 0.011% HD3 PRO 52 - HN ARG+ 54 5.16 +/- 0.18 5.997% * 0.1367% (0.26 0.02 0.02) = 0.009% HD2 PRO 58 - HN ASP- 62 7.05 +/- 0.35 0.966% * 0.0849% (0.16 0.02 0.02) = 0.001% HB2 CYS 53 - HN ASP- 62 12.32 +/- 0.91 0.039% * 0.0703% (0.14 0.02 0.02) = 0.000% HA VAL 83 - HN ARG+ 54 20.68 +/- 0.87 0.001% * 0.4266% (0.82 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 62 16.99 +/- 0.43 0.005% * 0.0256% (0.05 0.02 0.02) = 0.000% HA GLU- 100 - HN ASP- 62 20.50 +/- 0.74 0.001% * 0.0769% (0.15 0.02 0.02) = 0.000% HA GLU- 100 - HN ARG+ 54 28.65 +/- 0.65 0.000% * 0.4108% (0.79 0.02 0.02) = 0.000% HA GLN 30 - HN ARG+ 54 25.63 +/- 0.66 0.000% * 0.1678% (0.32 0.02 0.02) = 0.000% HA GLN 30 - HN ASP- 62 19.90 +/- 0.88 0.002% * 0.0314% (0.06 0.02 0.02) = 0.000% HA VAL 83 - HN ASP- 62 24.47 +/- 0.52 0.001% * 0.0798% (0.15 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.03 A, kept. Peak 1250 (0.76, 7.72, 117.18 ppm): 8 chemical-shift based assignments, quality = 0.932, support = 0.0198, residual support = 0.0198: QG2 VAL 18 - HN ALA 61 5.11 +/- 0.76 91.770% * 17.9827% (0.95 0.02 0.02) = 93.785% kept QG2 THR 46 - HN ALA 61 8.82 +/- 0.89 4.202% * 16.4898% (0.87 0.02 0.02) = 3.938% kept QG1 VAL 43 - HN ALA 61 11.27 +/- 0.36 1.026% * 18.9678% (1.00 0.02 0.02) = 1.106% kept QD2 LEU 73 - HN ALA 61 10.23 +/- 1.03 2.107% * 4.7402% (0.25 0.02 0.02) = 0.568% QG1 VAL 41 - HN ALA 61 13.92 +/- 0.34 0.292% * 17.5485% (0.92 0.02 0.02) = 0.291% QD1 ILE 19 - HN ALA 61 12.77 +/- 0.62 0.418% * 10.0016% (0.53 0.02 0.02) = 0.238% QD2 LEU 104 - HN ALA 61 15.92 +/- 0.69 0.133% * 7.1347% (0.38 0.02 0.02) = 0.054% HG LEU 31 - HN ALA 61 18.41 +/- 0.89 0.052% * 7.1347% (0.38 0.02 0.02) = 0.021% Distance limit 4.49 A violated in 11 structures by 0.71 A, eliminated. Peak unassigned. Peak 1251 (2.15, 8.36, 120.50 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 4.39, residual support = 46.4: QB GLU- 36 - HN ASN 35 4.13 +/- 0.09 91.109% * 98.1776% (0.92 4.39 46.42) = 99.984% kept HB2 LYS+ 38 - HN ASN 35 6.72 +/- 1.03 8.105% * 0.1348% (0.28 0.02 0.02) = 0.012% HB3 GLU- 29 - HN ASN 35 9.65 +/- 0.33 0.565% * 0.4804% (0.99 0.02 0.02) = 0.003% HG3 GLU- 29 - HN ASN 35 11.36 +/- 0.44 0.214% * 0.3520% (0.73 0.02 0.02) = 0.001% HB3 GLU- 79 - HN ASN 35 20.65 +/- 0.99 0.006% * 0.4205% (0.87 0.02 0.02) = 0.000% HB2 GLN 90 - HN ASN 35 29.14 +/- 0.78 0.001% * 0.4347% (0.90 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 1252 (2.30, 8.48, 122.27 ppm): 10 chemical-shift based assignments, quality = 0.687, support = 3.0, residual support = 42.8: O QB MET 11 - HN MET 11 3.14 +/- 0.30 99.564% * 95.9228% (0.69 3.00 42.79) = 99.999% kept QG GLU- 14 - HN MET 11 9.32 +/- 1.66 0.325% * 0.1436% (0.15 0.02 0.02) = 0.000% QG GLU- 15 - HN MET 11 11.89 +/- 1.81 0.088% * 0.2321% (0.25 0.02 0.02) = 0.000% HG3 GLU- 36 - HN MET 11 17.14 +/- 3.83 0.022% * 0.8075% (0.87 0.02 0.02) = 0.000% HG3 GLU- 25 - HN MET 11 26.11 +/- 4.64 0.001% * 0.1842% (0.20 0.02 0.02) = 0.000% HB2 GLU- 79 - HN MET 11 29.32 +/- 3.48 0.000% * 0.6760% (0.73 0.02 0.02) = 0.000% QG GLU- 114 - HN MET 11 32.82 +/- 1.77 0.000% * 0.7455% (0.80 0.02 0.02) = 0.000% HB2 ASP- 44 - HN MET 11 27.21 +/- 2.26 0.000% * 0.1630% (0.18 0.02 0.02) = 0.000% HG2 MET 92 - HN MET 11 39.72 +/- 2.69 0.000% * 0.8075% (0.87 0.02 0.02) = 0.000% HG2 PRO 52 - HN MET 11 39.41 +/- 2.62 0.000% * 0.3176% (0.34 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 1253 (2.08, 8.48, 122.27 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 3.31, residual support = 42.8: HG2 MET 11 - HN MET 11 3.66 +/- 0.75 99.070% * 97.3781% (0.92 3.31 42.79) = 99.994% kept HB2 GLU- 14 - HN MET 11 10.94 +/- 2.34 0.874% * 0.6025% (0.95 0.02 0.02) = 0.005% HB2 PRO 68 - HN MET 11 17.49 +/- 2.62 0.020% * 0.3100% (0.49 0.02 0.02) = 0.000% QB GLN 32 - HN MET 11 17.01 +/- 3.16 0.034% * 0.1771% (0.28 0.02 0.02) = 0.000% HB VAL 24 - HN MET 11 28.41 +/- 4.11 0.001% * 0.1418% (0.22 0.02 0.02) = 0.000% HG2 PRO 58 - HN MET 11 33.26 +/- 1.71 0.000% * 0.6243% (0.98 0.02 0.02) = 0.000% HG3 PRO 52 - HN MET 11 39.19 +/- 3.14 0.000% * 0.6243% (0.98 0.02 0.02) = 0.000% HB2 PRO 93 - HN MET 11 34.85 +/- 2.80 0.000% * 0.1418% (0.22 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.01 A, kept. Peak 1254 (1.91, 8.48, 122.27 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 3.31, residual support = 42.8: HG3 MET 11 - HN MET 11 2.89 +/- 0.49 99.876% * 98.0255% (0.92 3.31 42.79) = 99.999% kept HB3 GLU- 14 - HN MET 11 10.80 +/- 2.06 0.118% * 0.4900% (0.76 0.02 0.02) = 0.001% HB3 GLN 30 - HN MET 11 19.36 +/- 3.42 0.003% * 0.2187% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN MET 11 21.23 +/- 4.07 0.002% * 0.1269% (0.20 0.02 0.02) = 0.000% HB2 LEU 40 - HN MET 11 22.87 +/- 2.54 0.001% * 0.0989% (0.15 0.02 0.02) = 0.000% HB3 PRO 58 - HN MET 11 31.58 +/- 1.73 0.000% * 0.4404% (0.69 0.02 0.02) = 0.000% HB3 MET 96 - HN MET 11 30.19 +/- 2.56 0.000% * 0.2875% (0.45 0.02 0.02) = 0.000% HB2 MET 92 - HN MET 11 38.36 +/- 2.73 0.000% * 0.3121% (0.49 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 1255 (1.55, 8.48, 122.27 ppm): 7 chemical-shift based assignments, quality = 0.962, support = 0.0197, residual support = 0.0197: HG2 LYS+ 33 - HN MET 11 15.44 +/- 3.22 88.292% * 22.9200% (1.00 0.02 0.02) = 93.512% kept HD3 LYS+ 74 - HN MET 11 26.70 +/- 2.56 4.124% * 12.0587% (0.53 0.02 0.02) = 2.298% kept QG LYS+ 81 - HN MET 11 31.50 +/- 3.43 1.478% * 19.1444% (0.84 0.02 0.02) = 1.307% kept HG LEU 104 - HN MET 11 28.49 +/- 2.70 2.904% * 8.6021% (0.38 0.02 0.02) = 1.154% kept HG2 LYS+ 106 - HN MET 11 33.99 +/- 3.01 0.973% * 17.5161% (0.76 0.02 0.02) = 0.788% HB3 LYS+ 121 - HN MET 11 31.61 +/- 2.43 1.768% * 8.6021% (0.38 0.02 0.02) = 0.703% HB3 LYS+ 111 - HN MET 11 38.53 +/- 2.21 0.461% * 11.1564% (0.49 0.02 0.02) = 0.238% Distance limit 4.22 A violated in 20 structures by 10.94 A, eliminated. Peak unassigned. Peak 1256 (2.08, 8.37, 125.10 ppm): 8 chemical-shift based assignments, quality = 0.72, support = 3.58, residual support = 12.3: HG2 MET 11 - HN ALA 12 4.08 +/- 0.19 92.124% * 97.8374% (0.72 3.58 12.27) = 99.953% kept HB2 GLU- 14 - HN ALA 12 8.40 +/- 1.88 7.816% * 0.5452% (0.72 0.02 0.02) = 0.047% HB2 PRO 68 - HN ALA 12 15.02 +/- 2.76 0.058% * 0.1519% (0.20 0.02 0.02) = 0.000% HG2 PRO 58 - HN ALA 12 30.65 +/- 1.31 0.001% * 0.5356% (0.71 0.02 0.02) = 0.000% HG3 PRO 52 - HN ALA 12 36.76 +/- 2.31 0.000% * 0.5356% (0.71 0.02 0.02) = 0.000% HB2 PRO 93 - HN ALA 12 32.41 +/- 1.79 0.000% * 0.2246% (0.30 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ALA 12 34.15 +/- 1.50 0.000% * 0.0957% (0.13 0.02 0.02) = 0.000% HB VAL 108 - HN ALA 12 34.40 +/- 1.70 0.000% * 0.0740% (0.10 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.01 A, kept. Peak 1257 (1.39, 8.37, 125.10 ppm): 13 chemical-shift based assignments, quality = 0.681, support = 2.3, residual support = 12.2: O QB ALA 12 - HN ALA 12 2.83 +/- 0.18 99.980% * 93.3943% (0.68 2.30 12.25) = 100.000% kept HG3 LYS+ 33 - HN ALA 12 14.05 +/- 2.78 0.016% * 0.8108% (0.68 0.02 0.02) = 0.000% HB3 LEU 73 - HN ALA 12 19.88 +/- 1.94 0.001% * 0.7159% (0.60 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 12 20.13 +/- 1.99 0.001% * 0.7686% (0.65 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 12 21.48 +/- 1.49 0.001% * 0.7686% (0.65 0.02 0.02) = 0.000% QB LEU 98 - HN ALA 12 22.73 +/- 1.82 0.000% * 0.6224% (0.52 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ALA 12 22.17 +/- 1.90 0.001% * 0.3843% (0.32 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 12 29.29 +/- 2.03 0.000% * 0.6863% (0.58 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 12 31.41 +/- 1.69 0.000% * 0.5198% (0.44 0.02 0.02) = 0.000% HB2 LEU 80 - HN ALA 12 28.53 +/- 2.56 0.000% * 0.2383% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ALA 12 31.44 +/- 2.52 0.000% * 0.3524% (0.30 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 12 37.24 +/- 1.33 0.000% * 0.6224% (0.52 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 12 32.56 +/- 1.84 0.000% * 0.1160% (0.10 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 1258 (1.39, 8.24, 114.58 ppm): 13 chemical-shift based assignments, quality = 0.946, support = 1.76, residual support = 5.09: QB ALA 12 - HN SER 13 2.67 +/- 0.52 99.969% * 91.5358% (0.95 1.76 5.09) = 100.000% kept HG3 LYS+ 33 - HN SER 13 13.49 +/- 2.44 0.020% * 1.0389% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN SER 13 16.76 +/- 1.53 0.004% * 0.9849% (0.90 0.02 0.02) = 0.000% HB3 LEU 73 - HN SER 13 17.66 +/- 1.65 0.002% * 0.9173% (0.84 0.02 0.02) = 0.000% HB VAL 42 - HN SER 13 19.12 +/- 1.10 0.001% * 0.9849% (0.90 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN SER 13 19.32 +/- 1.74 0.001% * 0.4924% (0.45 0.02 0.02) = 0.000% QB LEU 98 - HN SER 13 21.53 +/- 1.48 0.001% * 0.7975% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN SER 13 28.49 +/- 1.83 0.000% * 0.8794% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN SER 13 29.46 +/- 1.30 0.000% * 0.6661% (0.61 0.02 0.02) = 0.000% HB2 LEU 80 - HN SER 13 26.39 +/- 2.31 0.000% * 0.3053% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN SER 13 29.24 +/- 2.45 0.000% * 0.4515% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN SER 13 34.13 +/- 0.94 0.000% * 0.7975% (0.73 0.02 0.02) = 0.000% HB3 PRO 93 - HN SER 13 29.64 +/- 1.68 0.000% * 0.1486% (0.14 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1259 (3.88, 8.32, 122.30 ppm): 6 chemical-shift based assignments, quality = 0.451, support = 2.48, residual support = 6.84: QB SER 13 - HN GLU- 14 3.69 +/- 0.46 99.752% * 95.5976% (0.45 2.48 6.84) = 99.998% kept HB3 SER 37 - HN GLU- 14 12.44 +/- 2.48 0.198% * 0.9948% (0.58 0.02 0.02) = 0.002% HB THR 39 - HN GLU- 14 14.14 +/- 1.68 0.048% * 0.8181% (0.48 0.02 0.02) = 0.000% HB THR 118 - HN GLU- 14 25.53 +/- 0.84 0.001% * 1.1884% (0.70 0.02 0.02) = 0.000% HA ILE 89 - HN GLU- 14 31.10 +/- 1.83 0.000% * 0.9948% (0.58 0.02 0.02) = 0.000% HB3 SER 82 - HN GLU- 14 27.18 +/- 2.25 0.001% * 0.4063% (0.24 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 1260 (2.26, 8.32, 122.30 ppm): 10 chemical-shift based assignments, quality = 0.529, support = 3.98, residual support = 47.7: QG GLU- 14 - HN GLU- 14 3.10 +/- 0.55 89.749% * 72.1133% (0.53 4.05 49.15) = 97.046% kept QG GLU- 15 - HN GLU- 14 5.16 +/- 0.75 7.732% * 25.4477% (0.42 1.80 1.17) = 2.950% kept QB MET 11 - HN GLU- 14 7.86 +/- 0.97 2.481% * 0.0923% (0.14 0.02 0.02) = 0.003% HB3 PHE 72 - HN GLU- 14 13.64 +/- 1.15 0.021% * 0.3896% (0.58 0.02 0.02) = 0.000% HB2 GLU- 29 - HN GLU- 14 14.86 +/- 2.17 0.014% * 0.3387% (0.51 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLU- 14 19.38 +/- 0.92 0.002% * 0.3387% (0.51 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLU- 14 24.07 +/- 1.11 0.001% * 0.4623% (0.69 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 14 29.43 +/- 1.62 0.000% * 0.4183% (0.62 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLU- 14 25.97 +/- 1.06 0.000% * 0.1163% (0.17 0.02 0.02) = 0.000% HG3 MET 92 - HN GLU- 14 32.24 +/- 1.44 0.000% * 0.2829% (0.42 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1261 (2.08, 8.32, 122.30 ppm): 8 chemical-shift based assignments, quality = 0.695, support = 3.76, residual support = 49.1: O HB2 GLU- 14 - HN GLU- 14 3.08 +/- 0.63 99.635% * 97.9328% (0.70 3.76 49.15) = 99.998% kept HG2 MET 11 - HN GLU- 14 8.88 +/- 1.06 0.268% * 0.5220% (0.70 0.02 0.02) = 0.001% HB2 PRO 68 - HN GLU- 14 11.65 +/- 2.23 0.095% * 0.1451% (0.19 0.02 0.02) = 0.000% HG2 PRO 58 - HN GLU- 14 25.30 +/- 1.07 0.001% * 0.5117% (0.68 0.02 0.02) = 0.000% HB2 PRO 93 - HN GLU- 14 26.97 +/- 1.69 0.000% * 0.2146% (0.29 0.02 0.02) = 0.000% HG3 PRO 52 - HN GLU- 14 31.26 +/- 2.00 0.000% * 0.5117% (0.68 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN GLU- 14 28.59 +/- 1.37 0.000% * 0.0914% (0.12 0.02 0.02) = 0.000% HB VAL 108 - HN GLU- 14 29.46 +/- 1.34 0.000% * 0.0706% (0.09 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1262 (1.93, 8.32, 122.30 ppm): 5 chemical-shift based assignments, quality = 0.625, support = 3.76, residual support = 49.1: O HB3 GLU- 14 - HN GLU- 14 2.71 +/- 0.42 99.819% * 98.4178% (0.62 3.76 49.15) = 99.999% kept HG3 MET 11 - HN GLU- 14 8.85 +/- 1.00 0.177% * 0.4238% (0.51 0.02 0.02) = 0.001% HB2 LEU 40 - HN GLU- 14 17.12 +/- 1.22 0.003% * 0.4460% (0.53 0.02 0.02) = 0.000% HB3 MET 96 - HN GLU- 14 23.20 +/- 0.97 0.000% * 0.5824% (0.70 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN GLU- 14 28.99 +/- 1.25 0.000% * 0.1299% (0.16 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 1263 (2.20, 7.69, 115.83 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 5.63, residual support = 83.5: QG GLN 17 - HN GLN 17 2.55 +/- 0.58 99.766% * 98.8403% (1.00 5.63 83.53) = 99.999% kept HB VAL 70 - HN GLN 17 7.91 +/- 0.81 0.216% * 0.3451% (0.98 0.02 0.02) = 0.001% HB2 LYS+ 38 - HN GLN 17 15.58 +/- 3.61 0.010% * 0.0979% (0.28 0.02 0.02) = 0.000% HB2 MET 96 - HN GLN 17 15.79 +/- 0.77 0.003% * 0.2277% (0.65 0.02 0.02) = 0.000% HB2 GLU- 25 - HN GLN 17 19.76 +/- 0.56 0.001% * 0.3489% (0.99 0.02 0.02) = 0.000% HB3 ASP- 76 - HN GLN 17 17.14 +/- 0.88 0.002% * 0.0617% (0.18 0.02 0.02) = 0.000% HG2 GLU- 100 - HN GLN 17 17.63 +/- 1.01 0.002% * 0.0784% (0.22 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1264 (2.01, 7.69, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 4.64, residual support = 66.5: O HB2 GLN 17 - HN GLN 17 3.83 +/- 0.03 57.797% * 70.4797% (0.92 5.29 83.53) = 79.478% kept QB GLU- 15 - HN GLN 17 4.14 +/- 0.25 37.446% * 28.0636% (0.92 2.11 0.77) = 20.504% kept HB ILE 19 - HN GLN 17 7.01 +/- 0.64 1.899% * 0.2310% (0.80 0.02 0.02) = 0.009% HB3 PRO 68 - HN GLN 17 7.72 +/- 2.30 2.350% * 0.1634% (0.57 0.02 0.02) = 0.007% HG2 PRO 68 - HN GLN 17 9.29 +/- 1.37 0.386% * 0.2095% (0.73 0.02 0.02) = 0.002% HG3 GLN 30 - HN GLN 17 11.33 +/- 1.33 0.115% * 0.0642% (0.22 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLN 17 20.34 +/- 0.81 0.003% * 0.2879% (1.00 0.02 0.02) = 0.000% QB GLU- 114 - HN GLN 17 20.36 +/- 0.94 0.003% * 0.2503% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN GLN 17 23.98 +/- 0.86 0.001% * 0.2503% (0.87 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1265 (1.79, 7.69, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 5.29, residual support = 83.5: O HB3 GLN 17 - HN GLN 17 3.18 +/- 0.33 98.786% * 98.6153% (0.98 5.29 83.53) = 99.997% kept QB LYS+ 65 - HN GLN 17 7.97 +/- 0.66 0.595% * 0.2761% (0.73 0.02 0.02) = 0.002% HB2 LEU 71 - HN GLN 17 8.57 +/- 1.25 0.467% * 0.2906% (0.76 0.02 0.02) = 0.001% QB LYS+ 66 - HN GLN 17 9.94 +/- 0.35 0.131% * 0.0666% (0.18 0.02 0.02) = 0.000% HB VAL 43 - HN GLN 17 14.82 +/- 0.69 0.012% * 0.1057% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN GLN 17 16.81 +/- 1.15 0.006% * 0.1427% (0.38 0.02 0.02) = 0.000% QB LYS+ 102 - HN GLN 17 19.15 +/- 0.98 0.003% * 0.2306% (0.61 0.02 0.02) = 0.000% HG2 PRO 93 - HN GLN 17 21.79 +/- 1.24 0.001% * 0.1427% (0.38 0.02 0.02) = 0.000% QD LYS+ 81 - HN GLN 17 24.15 +/- 0.78 0.001% * 0.1297% (0.34 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.03 A, kept. Peak 1266 (2.01, 8.66, 110.73 ppm): 12 chemical-shift based assignments, quality = 0.975, support = 2.6, residual support = 7.64: QB GLU- 15 - HN GLY 16 2.26 +/- 0.34 98.860% * 95.2860% (0.98 2.60 7.64) = 99.993% kept HB3 PRO 68 - HN GLY 16 6.36 +/- 2.08 0.613% * 0.5878% (0.78 0.02 0.02) = 0.004% HB2 GLN 17 - HN GLY 16 6.15 +/- 0.09 0.356% * 0.7341% (0.98 0.02 18.51) = 0.003% HB ILE 19 - HN GLY 16 8.23 +/- 0.67 0.069% * 0.4156% (0.55 0.02 0.02) = 0.000% HG2 PRO 68 - HN GLY 16 7.92 +/- 1.23 0.075% * 0.3573% (0.47 0.02 0.02) = 0.000% HG3 GLN 30 - HN GLY 16 11.84 +/- 1.50 0.009% * 0.3018% (0.40 0.02 0.02) = 0.000% HB2 GLN 30 - HN GLY 16 10.53 +/- 1.14 0.016% * 0.1286% (0.17 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLY 16 21.29 +/- 1.04 0.000% * 0.6944% (0.92 0.02 0.02) = 0.000% QB GLU- 114 - HN GLY 16 20.84 +/- 1.05 0.000% * 0.4749% (0.63 0.02 0.02) = 0.000% HB3 GLU- 100 - HN GLY 16 17.58 +/- 1.40 0.001% * 0.1634% (0.22 0.02 0.02) = 0.000% HB ILE 119 - HN GLY 16 17.27 +/- 0.59 0.001% * 0.1286% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN GLY 16 24.75 +/- 0.97 0.000% * 0.7276% (0.97 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1267 (2.19, 8.27, 122.56 ppm): 6 chemical-shift based assignments, quality = 0.701, support = 5.81, residual support = 51.1: QG GLN 17 - HN VAL 18 3.98 +/- 0.02 99.232% * 98.7514% (0.70 5.81 51.13) = 99.998% kept HB VAL 70 - HN VAL 18 9.34 +/- 0.80 0.668% * 0.3028% (0.62 0.02 0.02) = 0.002% HB2 LYS+ 38 - HN VAL 18 18.10 +/- 3.09 0.027% * 0.3215% (0.66 0.02 0.02) = 0.000% HB2 MET 96 - HN VAL 18 14.14 +/- 0.78 0.052% * 0.1167% (0.24 0.02 0.02) = 0.000% HB2 GLU- 25 - HN VAL 18 19.04 +/- 0.30 0.008% * 0.3909% (0.81 0.02 0.02) = 0.000% HG3 GLU- 29 - HN VAL 18 17.70 +/- 0.60 0.013% * 0.1167% (0.24 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1268 (1.97, 8.27, 122.56 ppm): 8 chemical-shift based assignments, quality = 0.701, support = 4.99, residual support = 78.6: O HB VAL 18 - HN VAL 18 2.46 +/- 0.34 99.555% * 97.8725% (0.70 4.99 78.61) = 99.999% kept HB2 LEU 67 - HN VAL 18 8.82 +/- 1.28 0.096% * 0.5109% (0.91 0.02 0.02) = 0.001% HB ILE 19 - HN VAL 18 6.56 +/- 0.21 0.327% * 0.1202% (0.21 0.02 22.81) = 0.000% HG2 PRO 68 - HN VAL 18 11.63 +/- 1.30 0.014% * 0.1502% (0.27 0.02 0.02) = 0.000% HG3 PRO 58 - HN VAL 18 14.13 +/- 0.75 0.004% * 0.4986% (0.89 0.02 0.02) = 0.000% HB2 LEU 115 - HN VAL 18 16.54 +/- 0.81 0.002% * 0.5109% (0.91 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN VAL 18 17.48 +/- 0.67 0.001% * 0.2421% (0.43 0.02 0.02) = 0.000% QB GLU- 114 - HN VAL 18 18.24 +/- 0.74 0.001% * 0.0946% (0.17 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 1269 (1.81, 8.27, 122.56 ppm): 10 chemical-shift based assignments, quality = 0.329, support = 5.47, residual support = 51.1: HB3 GLN 17 - HN VAL 18 3.78 +/- 0.02 96.903% * 93.7827% (0.33 5.47 51.13) = 99.970% kept QB LYS+ 65 - HN VAL 18 7.17 +/- 0.54 2.364% * 0.9011% (0.87 0.02 0.02) = 0.023% QB LYS+ 66 - HN VAL 18 9.86 +/- 0.48 0.324% * 0.8392% (0.81 0.02 0.02) = 0.003% HB2 LEU 71 - HN VAL 18 10.07 +/- 0.58 0.291% * 0.8715% (0.84 0.02 0.02) = 0.003% HB VAL 41 - HN VAL 18 12.68 +/- 0.73 0.073% * 0.6500% (0.62 0.02 0.02) = 0.001% HG2 PRO 93 - HN VAL 18 18.10 +/- 1.32 0.009% * 0.9958% (0.96 0.02 0.02) = 0.000% QB LYS+ 102 - HN VAL 18 19.65 +/- 0.58 0.005% * 0.9696% (0.93 0.02 0.02) = 0.000% HG LEU 123 - HN VAL 18 15.84 +/- 0.71 0.019% * 0.2505% (0.24 0.02 0.02) = 0.000% HG12 ILE 103 - HN VAL 18 18.85 +/- 0.80 0.007% * 0.4890% (0.47 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 18 19.20 +/- 1.10 0.006% * 0.2505% (0.24 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 1270 (0.76, 8.27, 122.56 ppm): 8 chemical-shift based assignments, quality = 0.913, support = 5.29, residual support = 78.6: QG2 VAL 18 - HN VAL 18 2.26 +/- 0.56 99.420% * 98.3045% (0.91 5.29 78.61) = 99.999% kept QD1 ILE 19 - HN VAL 18 6.89 +/- 0.25 0.274% * 0.2068% (0.51 0.02 22.81) = 0.001% QD2 LEU 73 - HN VAL 18 7.22 +/- 0.45 0.235% * 0.0980% (0.24 0.02 0.02) = 0.000% QG2 THR 46 - HN VAL 18 10.00 +/- 0.47 0.033% * 0.3409% (0.84 0.02 0.02) = 0.000% QG1 VAL 43 - HN VAL 18 10.25 +/- 0.73 0.025% * 0.3921% (0.96 0.02 0.02) = 0.000% QG1 VAL 41 - HN VAL 18 11.90 +/- 0.42 0.010% * 0.3628% (0.89 0.02 0.02) = 0.000% HG LEU 31 - HN VAL 18 14.81 +/- 0.49 0.002% * 0.1475% (0.36 0.02 0.02) = 0.000% QD2 LEU 104 - HN VAL 18 16.60 +/- 0.78 0.001% * 0.1475% (0.36 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 1271 (0.41, 8.27, 122.56 ppm): 2 chemical-shift based assignments, quality = 0.837, support = 2.25, residual support = 8.51: QB ALA 64 - HN VAL 18 3.17 +/- 0.34 99.977% * 99.8615% (0.84 2.25 8.51) = 100.000% kept QD1 LEU 115 - HN VAL 18 13.11 +/- 0.74 0.023% * 0.1385% (0.13 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 1272 (7.24, 8.20, 120.98 ppm): 15 chemical-shift based assignments, quality = 0.42, support = 4.23, residual support = 19.3: HN PHE 59 - HN PHE 60 3.03 +/- 0.09 70.390% * 65.1011% (0.44 4.40 20.30) = 91.390% kept QE PHE 59 - HN THR 118 3.76 +/- 0.45 23.093% * 14.3963% (0.16 2.68 5.68) = 6.630% kept QE PHE 59 - HN PHE 60 4.72 +/- 0.51 5.727% * 17.3173% (0.28 1.82 20.30) = 1.978% kept HN HIS 122 - HN THR 118 6.80 +/- 0.12 0.546% * 0.1417% (0.21 0.02 4.64) = 0.002% HN PHE 59 - HN THR 118 9.68 +/- 0.30 0.067% * 0.1674% (0.25 0.02 5.68) = 0.000% HN LYS+ 66 - HN PHE 60 8.75 +/- 0.16 0.122% * 0.0548% (0.08 0.02 0.02) = 0.000% HN HIS 122 - HN PHE 60 11.72 +/- 0.40 0.021% * 0.2508% (0.37 0.02 0.02) = 0.000% HN LYS+ 66 - HN GLU- 15 12.52 +/- 0.64 0.015% * 0.1175% (0.18 0.02 0.02) = 0.000% QE PHE 59 - HN GLU- 15 17.42 +/- 0.65 0.002% * 0.4070% (0.61 0.02 0.02) = 0.000% HN PHE 59 - HN GLU- 15 19.74 +/- 0.81 0.001% * 0.6347% (0.95 0.02 0.02) = 0.000% HN HIS 122 - HN GLU- 15 19.87 +/- 0.72 0.001% * 0.5373% (0.80 0.02 0.02) = 0.000% HN LYS+ 66 - HN THR 118 12.52 +/- 0.43 0.014% * 0.0310% (0.05 0.02 0.02) = 0.000% HH2 TRP 87 - HN PHE 60 24.01 +/- 0.72 0.000% * 0.2274% (0.34 0.02 0.02) = 0.000% HH2 TRP 87 - HN GLU- 15 30.33 +/- 1.91 0.000% * 0.4872% (0.73 0.02 0.02) = 0.000% HH2 TRP 87 - HN THR 118 26.49 +/- 1.45 0.000% * 0.1285% (0.19 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 1273 (7.72, 8.20, 120.98 ppm): 18 chemical-shift based assignments, quality = 0.467, support = 5.37, residual support = 41.6: HN ALA 61 - HN PHE 60 2.74 +/- 0.14 99.967% * 95.1080% (0.47 5.37 41.64) = 100.000% kept HN ALA 61 - HN THR 118 12.05 +/- 0.38 0.014% * 0.2001% (0.26 0.02 0.02) = 0.000% HN ALA 61 - HN GLU- 15 15.68 +/- 0.86 0.003% * 0.7587% (1.00 0.02 0.02) = 0.000% HN THR 39 - HN GLU- 15 14.41 +/- 1.79 0.007% * 0.1501% (0.20 0.02 0.02) = 0.000% HN TRP 27 - HN GLU- 15 17.55 +/- 1.07 0.002% * 0.5798% (0.76 0.02 0.02) = 0.000% HN ALA 91 - HN PHE 60 16.50 +/- 0.44 0.002% * 0.3510% (0.46 0.02 0.02) = 0.000% HN TRP 27 - HN PHE 60 19.15 +/- 0.61 0.001% * 0.2706% (0.36 0.02 0.02) = 0.000% HN ALA 91 - HN THR 118 20.89 +/- 0.43 0.001% * 0.1983% (0.26 0.02 0.02) = 0.000% HE3 TRP 87 - HN PHE 60 23.30 +/- 0.71 0.000% * 0.3072% (0.40 0.02 0.02) = 0.000% HN THR 39 - HN PHE 60 19.49 +/- 1.00 0.001% * 0.0701% (0.09 0.02 0.02) = 0.000% HN ALA 91 - HN GLU- 15 29.23 +/- 0.82 0.000% * 0.7520% (0.99 0.02 0.02) = 0.000% HD1 TRP 87 - HN PHE 60 19.29 +/- 0.55 0.001% * 0.0620% (0.08 0.02 0.02) = 0.000% HE3 TRP 87 - HN GLU- 15 31.91 +/- 1.57 0.000% * 0.6581% (0.87 0.02 0.02) = 0.000% HE3 TRP 87 - HN THR 118 25.67 +/- 1.10 0.000% * 0.1736% (0.23 0.02 0.02) = 0.000% HN TRP 27 - HN THR 118 25.23 +/- 0.65 0.000% * 0.1529% (0.20 0.02 0.02) = 0.000% HN THR 39 - HN THR 118 20.51 +/- 1.06 0.001% * 0.0396% (0.05 0.02 0.02) = 0.000% HD1 TRP 87 - HN GLU- 15 27.80 +/- 1.21 0.000% * 0.1329% (0.18 0.02 0.02) = 0.000% HD1 TRP 87 - HN THR 118 23.24 +/- 0.83 0.000% * 0.0350% (0.05 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 1274 (2.97, 8.20, 120.98 ppm): 15 chemical-shift based assignments, quality = 0.467, support = 4.93, residual support = 70.5: O HB3 PHE 60 - HN PHE 60 2.65 +/- 0.48 99.730% * 95.7700% (0.47 4.93 70.53) = 99.999% kept QE LYS+ 106 - HN THR 118 9.92 +/- 1.19 0.091% * 0.2075% (0.25 0.02 2.35) = 0.000% HB2 PHE 97 - HN THR 118 8.88 +/- 0.44 0.114% * 0.1154% (0.14 0.02 0.02) = 0.000% QE LYS+ 106 - HN PHE 60 12.88 +/- 1.22 0.016% * 0.3673% (0.44 0.02 0.02) = 0.000% HB2 PHE 97 - HN PHE 60 11.80 +/- 0.45 0.020% * 0.2043% (0.25 0.02 0.02) = 0.000% HB3 PHE 60 - HN THR 118 11.79 +/- 0.58 0.018% * 0.2194% (0.26 0.02 0.02) = 0.000% HB3 PHE 60 - HN GLU- 15 16.10 +/- 1.08 0.004% * 0.8319% (1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HN GLU- 15 16.69 +/- 1.04 0.002% * 0.4049% (0.49 0.02 0.02) = 0.000% HB3 TRP 27 - HN PHE 60 16.30 +/- 0.60 0.003% * 0.1890% (0.23 0.02 0.02) = 0.000% QE LYS+ 106 - HN GLU- 15 23.28 +/- 1.43 0.000% * 0.7869% (0.95 0.02 0.02) = 0.000% HB2 ASN 35 - HN GLU- 15 18.37 +/- 1.86 0.001% * 0.2074% (0.25 0.02 0.02) = 0.000% HB2 PHE 97 - HN GLU- 15 20.71 +/- 1.09 0.001% * 0.4377% (0.53 0.02 0.02) = 0.000% HB3 TRP 27 - HN THR 118 22.21 +/- 0.66 0.000% * 0.1068% (0.13 0.02 0.02) = 0.000% HB2 ASN 35 - HN PHE 60 22.78 +/- 1.51 0.000% * 0.0968% (0.12 0.02 0.02) = 0.000% HB2 ASN 35 - HN THR 118 24.41 +/- 1.63 0.000% * 0.0547% (0.07 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 1275 (3.15, 8.20, 120.98 ppm): 6 chemical-shift based assignments, quality = 0.39, support = 3.99, residual support = 20.3: HB3 PHE 59 - HN PHE 60 3.74 +/- 0.10 98.138% * 96.9539% (0.39 3.99 20.30) = 99.995% kept HB3 PHE 59 - HN THR 118 7.34 +/- 0.31 1.848% * 0.2749% (0.22 0.02 5.68) = 0.005% HB3 TRP 49 - HN PHE 60 17.78 +/- 0.58 0.009% * 0.4663% (0.37 0.02 0.02) = 0.000% HB3 PHE 59 - HN GLU- 15 20.71 +/- 0.80 0.004% * 1.0422% (0.84 0.02 0.02) = 0.000% HB3 TRP 49 - HN GLU- 15 29.73 +/- 1.30 0.000% * 0.9991% (0.80 0.02 0.02) = 0.000% HB3 TRP 49 - HN THR 118 24.81 +/- 0.37 0.001% * 0.2635% (0.21 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.15 A, kept. Peak 1276 (3.37, 8.20, 120.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1277 (8.66, 8.17, 120.70 ppm): 6 chemical-shift based assignments, quality = 0.168, support = 3.31, residual support = 7.27: T HN SER 117 - HN THR 118 2.83 +/- 0.07 99.957% * 97.7507% (0.17 10.00 3.31 7.27) = 99.999% kept T HN SER 117 - HN PHE 60 10.69 +/- 0.38 0.036% * 1.7701% (0.30 10.00 0.02 0.02) = 0.001% HN GLY 16 - HN PHE 60 14.38 +/- 0.61 0.006% * 0.1969% (0.34 1.00 0.02 0.02) = 0.000% HN GLY 16 - HN THR 118 19.88 +/- 0.78 0.001% * 0.1088% (0.19 1.00 0.02 0.02) = 0.000% HN SER 82 - HN PHE 60 22.10 +/- 0.50 0.000% * 0.1117% (0.19 1.00 0.02 0.02) = 0.000% HN SER 82 - HN THR 118 28.56 +/- 0.58 0.000% * 0.0617% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 1278 (0.24, 8.17, 120.70 ppm): 2 chemical-shift based assignments, quality = 0.129, support = 4.23, residual support = 35.7: QG2 THR 118 - HN THR 118 3.65 +/- 0.03 98.354% * 99.1507% (0.13 4.23 35.74) = 99.986% kept QG2 THR 118 - HN PHE 60 7.33 +/- 0.52 1.646% * 0.8493% (0.23 0.02 0.02) = 0.014% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1279 (3.90, 8.17, 120.70 ppm): 6 chemical-shift based assignments, quality = 0.141, support = 4.36, residual support = 51.2: O HA PHE 60 - HN PHE 60 2.78 +/- 0.04 14.406% * 78.4048% (0.22 4.93 70.53) = 54.675% kept O HB THR 118 - HN THR 118 2.30 +/- 0.14 46.360% * 14.6693% (0.05 3.89 35.74) = 32.918% kept QB SER 117 - HN THR 118 2.40 +/- 0.28 39.204% * 6.5378% (0.03 3.12 7.27) = 12.407% kept HB THR 118 - HN PHE 60 8.39 +/- 0.29 0.019% * 0.1367% (0.09 0.02 0.02) = 0.000% HA PHE 60 - HN THR 118 9.94 +/- 0.56 0.007% * 0.1756% (0.12 0.02 0.02) = 0.000% QB SER 117 - HN PHE 60 11.13 +/- 0.40 0.003% * 0.0758% (0.05 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 1280 (3.69, 8.17, 120.70 ppm): 14 chemical-shift based assignments, quality = 0.143, support = 3.91, residual support = 35.3: O HA THR 118 - HN THR 118 2.77 +/- 0.04 91.631% * 34.9959% (0.14 3.89 35.74) = 95.384% kept HA ILE 119 - HN THR 118 5.24 +/- 0.09 2.062% * 56.3050% (0.17 5.33 35.54) = 3.453% kept HD3 PRO 58 - HN PHE 60 4.40 +/- 0.22 6.073% * 6.4230% (0.06 1.72 0.02) = 1.160% kept HA ILE 119 - HN PHE 60 8.15 +/- 0.32 0.148% * 0.3825% (0.30 0.02 0.02) = 0.002% HA THR 118 - HN PHE 60 10.98 +/- 0.33 0.024% * 0.3259% (0.26 0.02 0.02) = 0.000% HA2 GLY 109 - HN THR 118 11.49 +/- 0.41 0.019% * 0.1056% (0.08 0.02 0.02) = 0.000% HA2 GLY 109 - HN PHE 60 12.74 +/- 0.32 0.010% * 0.1912% (0.15 0.02 0.02) = 0.000% HA VAL 75 - HN PHE 60 12.86 +/- 0.49 0.009% * 0.1601% (0.13 0.02 0.02) = 0.000% HD3 PRO 58 - HN THR 118 11.34 +/- 0.25 0.020% * 0.0412% (0.03 0.02 0.02) = 0.000% HB2 TRP 49 - HN PHE 60 17.03 +/- 0.97 0.002% * 0.3562% (0.28 0.02 0.02) = 0.000% HA ALA 84 - HN PHE 60 19.32 +/- 0.44 0.001% * 0.2759% (0.22 0.02 0.02) = 0.000% HA VAL 75 - HN THR 118 20.08 +/- 0.46 0.001% * 0.0884% (0.07 0.02 0.02) = 0.000% HB2 TRP 49 - HN THR 118 23.67 +/- 0.65 0.000% * 0.1967% (0.16 0.02 0.02) = 0.000% HA ALA 84 - HN THR 118 24.46 +/- 0.56 0.000% * 0.1524% (0.12 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1282 (4.35, 8.18, 120.93 ppm): 18 chemical-shift based assignments, quality = 0.975, support = 3.94, residual support = 20.0: O HA PHE 59 - HN PHE 60 3.64 +/- 0.01 77.238% * 91.4375% (0.99 3.98 20.30) = 98.288% kept HA ILE 56 - HN PHE 60 4.61 +/- 0.27 19.614% * 6.2330% (0.15 1.75 2.16) = 1.701% kept HA ASP- 113 - HN THR 118 6.66 +/- 0.29 2.135% * 0.2251% (0.48 0.02 0.02) = 0.007% HA PHE 59 - HN THR 118 7.98 +/- 0.36 0.730% * 0.3703% (0.80 0.02 5.68) = 0.004% HA ASP- 113 - HN PHE 60 12.21 +/- 0.21 0.054% * 0.2793% (0.60 0.02 0.02) = 0.000% HA ILE 56 - HN THR 118 10.01 +/- 0.20 0.180% * 0.0573% (0.12 0.02 0.02) = 0.000% HA LYS+ 99 - HN THR 118 15.24 +/- 0.51 0.015% * 0.1032% (0.22 0.02 0.02) = 0.000% HA LYS+ 99 - HN PHE 60 16.62 +/- 0.55 0.009% * 0.1280% (0.28 0.02 0.02) = 0.000% HA PHE 59 - HN GLU- 15 18.89 +/- 0.85 0.004% * 0.1827% (0.39 0.02 0.02) = 0.000% HA TRP 87 - HN PHE 60 22.97 +/- 0.62 0.001% * 0.2793% (0.60 0.02 0.02) = 0.000% HA ASN 35 - HN GLU- 15 17.67 +/- 2.30 0.009% * 0.0321% (0.07 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLU- 15 18.01 +/- 1.18 0.006% * 0.0509% (0.11 0.02 0.02) = 0.000% HA ASN 35 - HN PHE 60 21.72 +/- 1.05 0.002% * 0.0807% (0.17 0.02 0.02) = 0.000% HA TRP 87 - HN THR 118 26.06 +/- 0.74 0.001% * 0.2251% (0.48 0.02 0.02) = 0.000% HA ASN 35 - HN THR 118 22.74 +/- 1.18 0.001% * 0.0650% (0.14 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 15 22.10 +/- 0.91 0.002% * 0.0283% (0.06 0.02 0.02) = 0.000% HA ASP- 113 - HN GLU- 15 28.37 +/- 0.74 0.000% * 0.1111% (0.24 0.02 0.02) = 0.000% HA TRP 87 - HN GLU- 15 32.35 +/- 1.21 0.000% * 0.1111% (0.24 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.50 A, kept. Peak 1283 (3.91, 8.18, 120.93 ppm): 15 chemical-shift based assignments, quality = 0.739, support = 4.27, residual support = 47.5: O HA PHE 60 - HN PHE 60 2.78 +/- 0.04 29.239% * 80.0335% (0.96 4.93 70.53) = 63.609% kept QB SER 117 - HN THR 118 2.40 +/- 0.28 70.573% * 18.9700% (0.36 3.12 7.27) = 36.391% kept HA LYS+ 121 - HN THR 118 6.75 +/- 0.20 0.152% * 0.0475% (0.14 0.02 10.68) = 0.000% HA PHE 60 - HN THR 118 9.94 +/- 0.56 0.015% * 0.2616% (0.77 0.02 0.02) = 0.000% QB SER 117 - HN PHE 60 11.13 +/- 0.40 0.007% * 0.1508% (0.44 0.02 0.02) = 0.000% HB THR 94 - HN PHE 60 11.38 +/- 0.75 0.007% * 0.0455% (0.13 0.02 0.02) = 0.000% HA2 GLY 51 - HN PHE 60 13.49 +/- 0.22 0.002% * 0.0749% (0.22 0.02 0.02) = 0.000% HA PHE 60 - HN GLU- 15 15.80 +/- 0.77 0.001% * 0.1291% (0.38 0.02 0.02) = 0.000% HA LYS+ 121 - HN PHE 60 14.35 +/- 0.32 0.002% * 0.0589% (0.17 0.02 0.02) = 0.000% HB THR 94 - HN THR 118 14.06 +/- 0.35 0.002% * 0.0367% (0.11 0.02 0.02) = 0.000% HA2 GLY 51 - HN THR 118 19.99 +/- 0.32 0.000% * 0.0603% (0.18 0.02 0.02) = 0.000% QB SER 117 - HN GLU- 15 23.70 +/- 0.65 0.000% * 0.0600% (0.18 0.02 0.02) = 0.000% HA LYS+ 121 - HN GLU- 15 23.26 +/- 0.74 0.000% * 0.0234% (0.07 0.02 0.02) = 0.000% HB THR 94 - HN GLU- 15 24.51 +/- 0.75 0.000% * 0.0181% (0.05 0.02 0.02) = 0.000% HA2 GLY 51 - HN GLU- 15 27.82 +/- 0.99 0.000% * 0.0298% (0.09 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 1286 (2.26, 8.18, 120.93 ppm): 30 chemical-shift based assignments, quality = 0.433, support = 2.83, residual support = 13.1: QG GLU- 15 - HN GLU- 15 3.35 +/- 0.64 50.550% * 13.7994% (0.32 2.19 9.73) = 38.532% kept QG GLU- 14 - HN GLU- 15 3.59 +/- 0.72 37.665% * 17.4710% (0.36 2.41 1.17) = 36.349% kept HG12 ILE 119 - HN THR 118 4.80 +/- 0.45 7.170% * 63.2807% (0.72 4.42 35.54) = 25.062% kept HB2 ASP- 44 - HN PHE 60 6.25 +/- 0.43 1.349% * 0.3549% (0.89 0.02 2.53) = 0.026% HG12 ILE 119 - HN PHE 60 6.63 +/- 0.48 1.063% * 0.3549% (0.89 0.02 0.02) = 0.021% HB2 ASP- 105 - HN THR 118 5.98 +/- 0.45 1.829% * 0.0432% (0.11 0.02 5.58) = 0.004% HB3 PHE 72 - HN PHE 60 8.85 +/- 0.52 0.170% * 0.3819% (0.96 0.02 6.90) = 0.004% HB3 PHE 72 - HN GLU- 15 10.84 +/- 1.10 0.053% * 0.1519% (0.38 0.02 0.02) = 0.000% HB2 ASP- 44 - HN THR 118 13.24 +/- 0.63 0.015% * 0.2860% (0.72 0.02 0.02) = 0.000% QB MET 11 - HN GLU- 15 10.81 +/- 0.95 0.062% * 0.0537% (0.13 0.02 0.02) = 0.000% QG GLU- 15 - HN PHE 60 15.45 +/- 0.92 0.007% * 0.3169% (0.79 0.02 0.02) = 0.000% HB3 PHE 72 - HN THR 118 15.16 +/- 0.82 0.006% * 0.3078% (0.77 0.02 0.02) = 0.000% HB2 ASP- 105 - HN PHE 60 11.85 +/- 0.44 0.029% * 0.0536% (0.13 0.02 0.02) = 0.000% HG3 MET 92 - HN PHE 60 14.67 +/- 1.07 0.009% * 0.1627% (0.41 0.02 0.02) = 0.000% QG GLN 90 - HN PHE 60 17.87 +/- 0.44 0.002% * 0.3922% (0.98 0.02 0.02) = 0.000% QG GLU- 14 - HN PHE 60 18.30 +/- 1.38 0.002% * 0.3653% (0.91 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLU- 15 16.70 +/- 0.71 0.003% * 0.1411% (0.35 0.02 0.02) = 0.000% HB2 GLU- 29 - HN GLU- 15 15.83 +/- 1.22 0.005% * 0.0828% (0.21 0.02 0.02) = 0.000% HG3 MET 92 - HN THR 118 17.51 +/- 1.27 0.003% * 0.1311% (0.33 0.02 0.02) = 0.000% QG GLU- 15 - HN THR 118 20.04 +/- 0.90 0.001% * 0.2554% (0.64 0.02 0.02) = 0.000% QG GLN 90 - HN THR 118 22.46 +/- 0.58 0.001% * 0.3161% (0.79 0.02 0.02) = 0.000% HB2 GLU- 29 - HN PHE 60 21.60 +/- 0.74 0.001% * 0.2082% (0.52 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLU- 15 20.50 +/- 1.01 0.001% * 0.1411% (0.35 0.02 0.02) = 0.000% QG GLU- 14 - HN THR 118 24.47 +/- 1.24 0.000% * 0.2944% (0.74 0.02 0.02) = 0.000% QB MET 11 - HN PHE 60 25.60 +/- 1.45 0.000% * 0.1350% (0.34 0.02 0.02) = 0.000% HB2 GLU- 29 - HN THR 118 27.36 +/- 0.65 0.000% * 0.1678% (0.42 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 15 27.82 +/- 0.86 0.000% * 0.1560% (0.39 0.02 0.02) = 0.000% QB MET 11 - HN THR 118 30.15 +/- 2.06 0.000% * 0.1088% (0.27 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLU- 15 23.24 +/- 1.08 0.000% * 0.0213% (0.05 0.02 0.02) = 0.000% HG3 MET 92 - HN GLU- 15 29.61 +/- 1.08 0.000% * 0.0647% (0.16 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 1287 (1.99, 8.18, 120.93 ppm): 30 chemical-shift based assignments, quality = 0.246, support = 1.6, residual support = 6.25: O QB GLU- 15 - HN GLU- 15 3.17 +/- 0.25 81.049% * 8.0003% (0.06 2.09 9.73) = 63.250% kept QB GLU- 114 - HN THR 118 4.45 +/- 0.42 12.760% * 22.8770% (0.48 0.75 0.36) = 28.475% kept HG3 PRO 58 - HN PHE 60 6.51 +/- 0.40 1.349% * 50.4288% (0.89 0.90 0.02) = 6.634% kept HB2 LEU 115 - HN THR 118 5.89 +/- 0.15 2.150% * 7.2236% (0.69 0.17 0.02) = 1.515% kept HB2 LEU 115 - HN PHE 60 6.97 +/- 0.39 0.819% * 1.0826% (0.86 0.02 0.02) = 0.086% HB VAL 18 - HN PHE 60 8.35 +/- 0.54 0.266% * 0.3112% (0.25 0.02 1.50) = 0.008% HB2 GLN 17 - HN GLU- 15 6.81 +/- 0.52 1.031% * 0.0766% (0.06 0.02 0.77) = 0.008% QB GLU- 114 - HN PHE 60 10.32 +/- 0.53 0.076% * 0.7570% (0.60 0.02 0.02) = 0.006% HB ILE 19 - HN GLU- 15 9.77 +/- 0.88 0.132% * 0.3409% (0.27 0.02 0.02) = 0.004% HB2 LEU 67 - HN PHE 60 10.88 +/- 0.89 0.056% * 0.6075% (0.48 0.02 0.02) = 0.003% HG2 PRO 68 - HN GLU- 15 10.82 +/- 1.71 0.079% * 0.3793% (0.30 0.02 0.02) = 0.003% HG3 PRO 58 - HN THR 118 12.44 +/- 0.71 0.027% * 0.9020% (0.72 0.02 0.02) = 0.002% HB ILE 19 - HN PHE 60 13.45 +/- 0.66 0.015% * 0.8573% (0.68 0.02 0.02) = 0.001% HB2 LEU 67 - HN GLU- 15 11.39 +/- 1.02 0.048% * 0.2416% (0.19 0.02 0.02) = 0.001% HB VAL 18 - HN GLU- 15 10.55 +/- 0.51 0.068% * 0.1238% (0.10 0.02 0.02) = 0.001% HB2 LEU 67 - HN THR 118 13.43 +/- 0.98 0.016% * 0.4896% (0.39 0.02 0.02) = 0.001% HG2 PRO 68 - HN PHE 60 15.23 +/- 0.63 0.007% * 0.9538% (0.76 0.02 0.02) = 0.001% HB2 GLN 17 - HN PHE 60 12.13 +/- 0.89 0.028% * 0.1926% (0.15 0.02 0.02) = 0.001% HG2 PRO 68 - HN THR 118 17.32 +/- 1.01 0.004% * 0.7687% (0.61 0.02 0.02) = 0.000% QB GLU- 15 - HN PHE 60 15.24 +/- 0.59 0.007% * 0.1926% (0.15 0.02 0.02) = 0.000% HB VAL 18 - HN THR 118 16.46 +/- 1.07 0.005% * 0.2508% (0.20 0.02 0.02) = 0.000% HB ILE 19 - HN THR 118 20.31 +/- 0.68 0.001% * 0.6909% (0.55 0.02 0.02) = 0.000% HG3 PRO 58 - HN GLU- 15 21.69 +/- 0.90 0.001% * 0.4451% (0.35 0.02 0.02) = 0.000% QB GLU- 15 - HN THR 118 19.81 +/- 0.74 0.002% * 0.1552% (0.12 0.02 0.02) = 0.000% HB2 LEU 115 - HN GLU- 15 23.99 +/- 0.75 0.000% * 0.4305% (0.34 0.02 0.02) = 0.000% HB2 GLN 17 - HN THR 118 20.26 +/- 0.68 0.001% * 0.1552% (0.12 0.02 0.02) = 0.000% HB3 GLU- 25 - HN PHE 60 24.01 +/- 0.55 0.000% * 0.3470% (0.28 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLU- 15 21.62 +/- 1.34 0.001% * 0.1380% (0.11 0.02 0.02) = 0.000% QB GLU- 114 - HN GLU- 15 24.39 +/- 1.07 0.000% * 0.3010% (0.24 0.02 0.02) = 0.000% HB3 GLU- 25 - HN THR 118 30.05 +/- 0.67 0.000% * 0.2797% (0.22 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 1288 (1.69, 8.20, 120.98 ppm): 30 chemical-shift based assignments, quality = 0.0922, support = 2.16, residual support = 2.16: QG1 ILE 56 - HN PHE 60 4.35 +/- 0.25 90.751% * 44.9908% (0.09 2.17 2.16) = 99.781% kept HD2 LYS+ 111 - HN THR 118 9.10 +/- 0.74 1.302% * 1.1608% (0.26 0.02 0.02) = 0.037% QD LYS+ 38 - HN GLU- 15 16.06 +/- 5.14 1.504% * 0.9997% (0.22 0.02 0.02) = 0.037% HB2 LEU 123 - HN THR 118 8.88 +/- 0.20 1.294% * 0.9483% (0.21 0.02 0.02) = 0.030% HG3 PRO 93 - HN PHE 60 9.95 +/- 0.44 0.655% * 1.6016% (0.36 0.02 0.02) = 0.026% QD LYS+ 106 - HN THR 118 9.95 +/- 1.28 0.946% * 0.9892% (0.22 0.02 2.35) = 0.023% QG1 ILE 56 - HN THR 118 8.13 +/- 0.31 2.349% * 0.2344% (0.05 0.02 0.02) = 0.013% HB2 LEU 73 - HN PHE 60 12.18 +/- 0.43 0.204% * 2.0224% (0.45 0.02 0.75) = 0.010% HB2 LEU 73 - HN GLU- 15 14.56 +/- 1.04 0.077% * 4.3334% (0.97 0.02 0.02) = 0.008% HB3 MET 92 - HN PHE 60 13.12 +/- 0.53 0.127% * 2.0956% (0.47 0.02 0.02) = 0.007% QD LYS+ 106 - HN PHE 60 13.07 +/- 0.90 0.142% * 1.7504% (0.39 0.02 0.02) = 0.006% HD2 LYS+ 111 - HN PHE 60 13.61 +/- 0.47 0.099% * 2.0541% (0.46 0.02 0.02) = 0.005% HB2 LEU 123 - HN PHE 60 13.68 +/- 0.48 0.100% * 1.6781% (0.37 0.02 0.02) = 0.004% QD LYS+ 99 - HN THR 118 12.97 +/- 0.56 0.137% * 0.9483% (0.21 0.02 0.02) = 0.003% QD LYS+ 99 - HN GLU- 15 17.38 +/- 1.08 0.025% * 3.5955% (0.80 0.02 0.02) = 0.002% HG3 PRO 93 - HN THR 118 14.17 +/- 0.41 0.080% * 0.9050% (0.20 0.02 0.02) = 0.002% QD LYS+ 99 - HN PHE 60 15.92 +/- 0.38 0.040% * 1.6781% (0.37 0.02 0.02) = 0.002% HB3 MET 92 - HN THR 118 15.62 +/- 0.91 0.045% * 1.1842% (0.26 0.02 0.02) = 0.001% HB2 LEU 123 - HN GLU- 15 21.06 +/- 0.70 0.007% * 3.5955% (0.80 0.02 0.02) = 0.001% QD LYS+ 102 - HN THR 118 16.47 +/- 1.22 0.035% * 0.6705% (0.15 0.02 0.02) = 0.001% HB2 LEU 73 - HN THR 118 18.10 +/- 0.80 0.018% * 1.1429% (0.25 0.02 0.02) = 0.001% QD LYS+ 106 - HN GLU- 15 23.17 +/- 1.13 0.004% * 3.7506% (0.84 0.02 0.02) = 0.000% QD LYS+ 102 - HN PHE 60 20.05 +/- 0.93 0.010% * 1.1865% (0.26 0.02 0.02) = 0.000% QD LYS+ 102 - HN GLU- 15 23.55 +/- 1.45 0.004% * 2.5422% (0.57 0.02 0.02) = 0.000% QG1 ILE 56 - HN GLU- 15 20.02 +/- 0.88 0.010% * 0.8886% (0.20 0.02 0.02) = 0.000% QD LYS+ 38 - HN PHE 60 20.04 +/- 3.06 0.018% * 0.4666% (0.10 0.02 0.02) = 0.000% HG3 PRO 93 - HN GLU- 15 26.13 +/- 1.33 0.002% * 3.4316% (0.76 0.02 0.02) = 0.000% HB3 MET 92 - HN GLU- 15 28.08 +/- 0.81 0.001% * 4.4903% (1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN GLU- 15 30.60 +/- 1.11 0.001% * 4.4014% (0.98 0.02 0.02) = 0.000% QD LYS+ 38 - HN THR 118 19.77 +/- 1.75 0.012% * 0.2637% (0.06 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 1 structures by 0.22 A, kept. Not enough quality. Peak unassigned. Peak 1289 (1.41, 8.20, 120.98 ppm): 33 chemical-shift based assignments, quality = 0.244, support = 2.63, residual support = 41.4: QB ALA 61 - HN PHE 60 4.27 +/- 0.11 59.561% * 72.4567% (0.25 2.65 41.64) = 99.386% kept HD3 LYS+ 121 - HN THR 118 5.04 +/- 0.93 29.870% * 0.5426% (0.24 0.02 10.68) = 0.373% HG12 ILE 19 - HN GLU- 15 7.62 +/- 0.92 2.797% * 1.8617% (0.84 0.02 0.02) = 0.120% QB ALA 12 - HN GLU- 15 7.34 +/- 0.70 2.865% * 0.8365% (0.38 0.02 0.02) = 0.055% QB ALA 110 - HN PHE 60 7.84 +/- 0.43 1.696% * 0.7950% (0.36 0.02 0.02) = 0.031% HB3 LYS+ 74 - HN PHE 60 10.47 +/- 0.70 0.298% * 0.9329% (0.42 0.02 0.02) = 0.006% QG LYS+ 66 - HN PHE 60 8.52 +/- 0.62 1.053% * 0.2316% (0.10 0.02 0.02) = 0.006% QB ALA 110 - HN THR 118 9.96 +/- 0.25 0.375% * 0.4492% (0.20 0.02 0.02) = 0.004% HB3 LEU 67 - HN GLU- 15 11.52 +/- 1.11 0.190% * 0.8365% (0.38 0.02 0.02) = 0.004% QB ALA 61 - HN GLU- 15 12.27 +/- 0.89 0.120% * 1.1727% (0.53 0.02 0.02) = 0.003% HB3 LYS+ 74 - HN GLU- 15 14.66 +/- 0.79 0.039% * 1.9989% (0.90 0.02 0.02) = 0.002% HB3 LEU 67 - HN PHE 60 11.38 +/- 0.92 0.186% * 0.3904% (0.18 0.02 0.02) = 0.002% HD3 LYS+ 121 - HN PHE 60 13.52 +/- 0.72 0.065% * 0.9603% (0.43 0.02 0.02) = 0.001% QG LYS+ 66 - HN THR 118 10.03 +/- 0.74 0.410% * 0.1309% (0.06 0.02 0.02) = 0.001% QB ALA 61 - HN THR 118 11.70 +/- 0.33 0.143% * 0.3093% (0.14 0.02 0.02) = 0.001% HG12 ILE 19 - HN PHE 60 14.48 +/- 0.62 0.040% * 0.8689% (0.39 0.02 0.02) = 0.001% QG LYS+ 66 - HN GLU- 15 13.55 +/- 0.78 0.063% * 0.4962% (0.22 0.02 0.02) = 0.001% QB LEU 98 - HN PHE 60 14.62 +/- 0.46 0.037% * 0.6729% (0.30 0.02 0.02) = 0.001% QB LEU 98 - HN THR 118 13.58 +/- 0.33 0.059% * 0.3803% (0.17 0.02 0.02) = 0.001% QB LEU 98 - HN GLU- 15 18.23 +/- 1.06 0.011% * 1.4419% (0.65 0.02 0.02) = 0.000% HB3 LEU 67 - HN THR 118 13.57 +/- 1.08 0.067% * 0.2206% (0.10 0.02 0.02) = 0.000% HB2 LEU 80 - HN PHE 60 17.49 +/- 0.93 0.013% * 1.0310% (0.46 0.02 0.02) = 0.000% HG LEU 80 - HN PHE 60 18.98 +/- 1.46 0.009% * 0.7554% (0.34 0.02 0.02) = 0.000% HB2 LEU 80 - HN GLU- 15 22.79 +/- 1.06 0.003% * 2.2092% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN GLU- 15 24.32 +/- 2.30 0.003% * 2.0575% (0.92 0.02 0.02) = 0.000% QB ALA 110 - HN GLU- 15 22.27 +/- 0.92 0.003% * 1.7034% (0.76 0.02 0.02) = 0.000% HG LEU 80 - HN GLU- 15 22.33 +/- 1.38 0.003% * 1.6185% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN THR 118 19.09 +/- 0.52 0.008% * 0.5272% (0.24 0.02 0.02) = 0.000% HG12 ILE 19 - HN THR 118 21.61 +/- 0.52 0.004% * 0.4910% (0.22 0.02 0.02) = 0.000% QB ALA 12 - HN PHE 60 21.37 +/- 1.34 0.004% * 0.3904% (0.18 0.02 0.02) = 0.000% HB2 LEU 80 - HN THR 118 24.14 +/- 0.63 0.002% * 0.5826% (0.26 0.02 0.02) = 0.000% HG LEU 80 - HN THR 118 25.69 +/- 1.21 0.001% * 0.4269% (0.19 0.02 0.02) = 0.000% QB ALA 12 - HN THR 118 26.35 +/- 1.30 0.001% * 0.2206% (0.10 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.03 A, kept. Peak 1291 (1.28, 8.08, 121.56 ppm): 14 chemical-shift based assignments, quality = 0.895, support = 3.67, residual support = 25.1: O QB ALA 34 - HN ALA 34 2.02 +/- 0.09 99.509% * 96.1821% (0.89 3.67 25.05) = 99.999% kept QG2 THR 23 - HN LEU 80 6.79 +/- 0.48 0.076% * 0.5189% (0.89 0.02 7.25) = 0.000% QG2 THR 39 - HN ALA 34 6.69 +/- 1.20 0.144% * 0.1625% (0.28 0.02 3.48) = 0.000% QG2 THR 77 - HN LEU 80 5.79 +/- 0.36 0.198% * 0.1165% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ALA 34 8.13 +/- 1.23 0.063% * 0.3075% (0.52 0.02 0.02) = 0.000% QB ALA 91 - HN LEU 80 10.28 +/- 0.66 0.007% * 0.1456% (0.25 0.02 0.02) = 0.000% QG2 ILE 56 - HN LEU 80 12.31 +/- 0.54 0.002% * 0.3801% (0.65 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 34 14.35 +/- 0.55 0.001% * 0.5793% (0.99 0.02 0.02) = 0.000% QB ALA 34 - HN LEU 80 16.11 +/- 0.41 0.000% * 0.4695% (0.80 0.02 0.02) = 0.000% QG2 ILE 56 - HN ALA 34 18.10 +/- 0.52 0.000% * 0.4244% (0.72 0.02 0.02) = 0.000% QG2 THR 77 - HN ALA 34 17.68 +/- 0.45 0.000% * 0.1301% (0.22 0.02 0.02) = 0.000% QG2 THR 39 - HN LEU 80 20.10 +/- 1.12 0.000% * 0.1456% (0.25 0.02 0.02) = 0.000% QB ALA 91 - HN ALA 34 21.50 +/- 1.14 0.000% * 0.1625% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN LEU 80 26.02 +/- 2.24 0.000% * 0.2754% (0.47 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 1292 (4.12, 8.08, 121.56 ppm): 18 chemical-shift based assignments, quality = 0.561, support = 3.52, residual support = 25.4: O HA ALA 34 - HN ALA 34 2.82 +/- 0.02 95.022% * 46.2380% (0.56 3.48 25.05) = 95.675% kept HA LYS+ 81 - HN LEU 80 4.79 +/- 0.11 4.021% * 49.3313% (0.47 4.46 32.28) = 4.320% kept HA GLU- 36 - HN ALA 34 6.75 +/- 0.16 0.518% * 0.1932% (0.41 0.02 0.02) = 0.002% HA ASN 28 - HN ALA 34 7.56 +/- 0.25 0.264% * 0.3591% (0.76 0.02 0.02) = 0.002% HA1 GLY 101 - HN ALA 34 9.12 +/- 1.70 0.162% * 0.1763% (0.37 0.02 0.02) = 0.001% HA ASN 28 - HN LEU 80 14.26 +/- 0.64 0.006% * 0.3216% (0.68 0.02 0.32) = 0.000% HA ARG+ 54 - HN LEU 80 16.41 +/- 1.17 0.003% * 0.4125% (0.88 0.02 0.02) = 0.000% HA LEU 115 - HN LEU 80 21.28 +/- 0.36 0.001% * 0.3056% (0.65 0.02 0.02) = 0.000% HA LEU 115 - HN ALA 34 21.76 +/- 0.43 0.000% * 0.3412% (0.72 0.02 0.02) = 0.000% HA ALA 34 - HN LEU 80 21.33 +/- 0.57 0.001% * 0.2383% (0.51 0.02 0.02) = 0.000% HA ALA 124 - HN ALA 34 24.29 +/- 0.81 0.000% * 0.4337% (0.92 0.02 0.02) = 0.000% HA1 GLY 101 - HN LEU 80 21.98 +/- 1.96 0.000% * 0.1579% (0.34 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 34 25.87 +/- 0.56 0.000% * 0.4605% (0.98 0.02 0.02) = 0.000% HA LYS+ 81 - HN ALA 34 23.54 +/- 0.43 0.000% * 0.2472% (0.52 0.02 0.02) = 0.000% HA GLU- 36 - HN LEU 80 25.86 +/- 0.59 0.000% * 0.1730% (0.37 0.02 0.02) = 0.000% HA GLU- 114 - HN ALA 34 25.02 +/- 0.39 0.000% * 0.1172% (0.25 0.02 0.02) = 0.000% HA GLU- 114 - HN LEU 80 24.93 +/- 0.32 0.000% * 0.1049% (0.22 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 80 33.14 +/- 0.51 0.000% * 0.3885% (0.82 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1293 (4.00, 8.08, 121.56 ppm): 22 chemical-shift based assignments, quality = 0.934, support = 6.59, residual support = 38.7: O HA LYS+ 33 - HN ALA 34 3.58 +/- 0.03 68.517% * 77.5871% (0.99 6.74 42.19) = 91.600% kept HA GLN 32 - HN ALA 34 4.28 +/- 0.29 24.900% * 19.5514% (0.34 4.94 0.78) = 8.388% kept HA GLU- 29 - HN ALA 34 7.45 +/- 0.59 0.939% * 0.2301% (0.99 0.02 0.02) = 0.004% HB2 SER 82 - HN LEU 80 7.50 +/- 0.61 0.936% * 0.1967% (0.85 0.02 0.21) = 0.003% HB2 SER 37 - HN ALA 34 6.01 +/- 0.55 3.751% * 0.0407% (0.17 0.02 1.83) = 0.003% HA VAL 70 - HN ALA 34 8.46 +/- 0.46 0.428% * 0.1859% (0.80 0.02 0.02) = 0.001% HA SER 48 - HN LEU 80 9.15 +/- 0.76 0.304% * 0.1261% (0.54 0.02 0.02) = 0.001% HA VAL 18 - HN ALA 34 11.77 +/- 0.46 0.056% * 0.2275% (0.98 0.02 0.02) = 0.000% HA ALA 88 - HN LEU 80 10.28 +/- 0.49 0.127% * 0.0780% (0.34 0.02 0.02) = 0.000% HA VAL 18 - HN LEU 80 15.70 +/- 0.55 0.010% * 0.2038% (0.88 0.02 0.02) = 0.000% HA GLU- 29 - HN LEU 80 16.97 +/- 0.48 0.006% * 0.2061% (0.89 0.02 0.02) = 0.000% HD2 PRO 52 - HN LEU 80 14.48 +/- 0.53 0.016% * 0.0411% (0.18 0.02 0.02) = 0.000% HB2 SER 82 - HN ALA 34 21.13 +/- 0.62 0.002% * 0.2196% (0.94 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 80 22.00 +/- 0.59 0.001% * 0.2061% (0.89 0.02 0.02) = 0.000% HA VAL 70 - HN LEU 80 22.29 +/- 0.24 0.001% * 0.1665% (0.72 0.02 0.02) = 0.000% HA GLN 32 - HN LEU 80 20.35 +/- 0.62 0.002% * 0.0709% (0.30 0.02 0.02) = 0.000% HA GLN 116 - HN ALA 34 24.06 +/- 0.45 0.001% * 0.1859% (0.80 0.02 0.02) = 0.000% HA GLN 116 - HN LEU 80 24.89 +/- 0.51 0.001% * 0.1665% (0.72 0.02 0.02) = 0.000% HA SER 48 - HN ALA 34 25.31 +/- 0.59 0.001% * 0.1408% (0.61 0.02 0.02) = 0.000% HA ALA 88 - HN ALA 34 26.44 +/- 0.85 0.000% * 0.0871% (0.37 0.02 0.02) = 0.000% HB2 SER 37 - HN LEU 80 24.69 +/- 0.80 0.001% * 0.0364% (0.16 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 34 27.31 +/- 0.65 0.000% * 0.0459% (0.20 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 1294 (1.37, 8.08, 121.56 ppm): 30 chemical-shift based assignments, quality = 0.747, support = 5.43, residual support = 39.2: HG3 LYS+ 33 - HN ALA 34 3.95 +/- 0.48 60.150% * 83.6551% (0.76 5.78 42.19) = 92.793% kept QB ALA 84 - HN LEU 80 4.31 +/- 0.47 38.450% * 10.1567% (0.54 0.99 0.02) = 7.202% kept HB3 LEU 73 - HN ALA 34 9.30 +/- 0.57 0.333% * 0.3397% (0.89 0.02 0.02) = 0.002% HG LEU 98 - HN ALA 34 10.22 +/- 1.19 0.227% * 0.1844% (0.49 0.02 0.02) = 0.001% HB VAL 42 - HN ALA 34 10.85 +/- 0.29 0.125% * 0.3164% (0.83 0.02 0.02) = 0.001% HB3 LEU 73 - HN LEU 80 11.41 +/- 0.68 0.097% * 0.3043% (0.80 0.02 0.02) = 0.001% QB LEU 98 - HN ALA 34 9.14 +/- 0.60 0.376% * 0.0663% (0.17 0.02 0.02) = 0.000% QB ALA 12 - HN ALA 34 13.79 +/- 2.07 0.064% * 0.1422% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 34 14.76 +/- 1.54 0.024% * 0.3497% (0.92 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 80 14.53 +/- 1.22 0.026% * 0.2195% (0.58 0.02 0.02) = 0.000% HB3 ASP- 44 - HN LEU 80 12.69 +/- 0.46 0.050% * 0.0846% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 34 17.55 +/- 0.88 0.007% * 0.3779% (1.00 0.02 0.02) = 0.000% HB VAL 42 - HN LEU 80 17.32 +/- 0.54 0.007% * 0.2834% (0.75 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 34 18.91 +/- 1.09 0.005% * 0.3164% (0.83 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 34 16.22 +/- 0.47 0.011% * 0.0944% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 80 20.52 +/- 1.13 0.003% * 0.3385% (0.89 0.02 0.02) = 0.000% QB ALA 84 - HN ALA 34 19.39 +/- 0.41 0.004% * 0.2297% (0.61 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 80 18.51 +/- 0.82 0.005% * 0.1651% (0.44 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 80 20.24 +/- 1.14 0.003% * 0.2593% (0.68 0.02 0.02) = 0.000% HB2 LEU 63 - HN ALA 34 16.06 +/- 0.74 0.012% * 0.0663% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LEU 80 22.08 +/- 1.12 0.002% * 0.2834% (0.75 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 34 22.42 +/- 0.86 0.002% * 0.2450% (0.65 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 34 20.58 +/- 1.20 0.003% * 0.1422% (0.37 0.02 0.02) = 0.000% QB LEU 98 - HN LEU 80 18.10 +/- 0.78 0.006% * 0.0594% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 80 24.20 +/- 0.62 0.001% * 0.3274% (0.86 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 80 22.98 +/- 2.59 0.002% * 0.1273% (0.34 0.02 0.02) = 0.000% HB2 LEU 63 - HN LEU 80 18.87 +/- 0.52 0.005% * 0.0594% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 80 26.65 +/- 1.69 0.001% * 0.3132% (0.82 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 34 29.06 +/- 0.48 0.000% * 0.3655% (0.96 0.02 0.02) = 0.000% QB ALA 124 - HN LEU 80 27.47 +/- 0.61 0.000% * 0.1273% (0.34 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.34 A, kept. Peak 1295 (1.87, 8.08, 121.56 ppm): 26 chemical-shift based assignments, quality = 0.725, support = 6.06, residual support = 42.0: QB LYS+ 33 - HN ALA 34 2.87 +/- 0.21 95.340% * 55.0061% (0.72 6.09 42.19) = 98.483% kept QB LYS+ 81 - HN LEU 80 5.57 +/- 0.20 1.949% * 41.1890% (0.78 4.26 32.28) = 1.508% kept HB3 GLN 30 - HN ALA 34 5.56 +/- 0.50 2.388% * 0.1708% (0.69 0.02 0.77) = 0.008% HB3 LYS+ 38 - HN ALA 34 8.56 +/- 0.87 0.241% * 0.2157% (0.87 0.02 0.02) = 0.001% HB3 GLN 90 - HN LEU 80 11.55 +/- 0.59 0.025% * 0.1784% (0.72 0.02 0.02) = 0.000% HB2 MET 92 - HN LEU 80 12.98 +/- 2.20 0.023% * 0.1172% (0.47 0.02 0.02) = 0.000% HB3 GLN 30 - HN LEU 80 14.55 +/- 0.71 0.006% * 0.1530% (0.61 0.02 0.02) = 0.000% QB LYS+ 106 - HN ALA 34 16.17 +/- 0.59 0.003% * 0.2230% (0.89 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 34 15.47 +/- 0.87 0.004% * 0.1309% (0.52 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 80 16.83 +/- 0.70 0.003% * 0.2150% (0.86 0.02 0.02) = 0.000% QB LYS+ 106 - HN LEU 80 16.84 +/- 0.71 0.003% * 0.1998% (0.80 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 34 15.87 +/- 0.62 0.004% * 0.1211% (0.49 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 80 16.66 +/- 1.56 0.003% * 0.1261% (0.51 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ALA 34 17.39 +/- 0.46 0.002% * 0.1508% (0.61 0.02 0.02) = 0.000% QB LYS+ 33 - HN LEU 80 18.06 +/- 0.66 0.002% * 0.1618% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HN ALA 34 21.87 +/- 0.41 0.001% * 0.2157% (0.87 0.02 0.02) = 0.000% HB ILE 56 - HN ALA 34 23.82 +/- 0.51 0.000% * 0.2400% (0.96 0.02 0.02) = 0.000% HB ILE 103 - HN LEU 80 22.24 +/- 1.12 0.001% * 0.1172% (0.47 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LEU 80 23.06 +/- 0.42 0.000% * 0.1351% (0.54 0.02 0.02) = 0.000% HB3 PRO 58 - HN LEU 80 21.47 +/- 0.87 0.001% * 0.0760% (0.30 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LEU 80 26.37 +/- 1.70 0.000% * 0.1932% (0.78 0.02 0.02) = 0.000% HB2 MET 92 - HN ALA 34 24.23 +/- 1.44 0.000% * 0.1309% (0.52 0.02 0.02) = 0.000% HB3 GLN 90 - HN ALA 34 27.89 +/- 0.67 0.000% * 0.1991% (0.80 0.02 0.02) = 0.000% HB3 PRO 58 - HN ALA 34 24.54 +/- 0.64 0.000% * 0.0848% (0.34 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ALA 34 27.49 +/- 0.87 0.000% * 0.1408% (0.56 0.02 0.02) = 0.000% HG3 PRO 68 - HN LEU 80 27.42 +/- 0.44 0.000% * 0.1084% (0.44 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 1296 (4.83, 8.09, 121.65 ppm): 10 chemical-shift based assignments, quality = 0.521, support = 6.58, residual support = 69.7: O HA LEU 80 - HN LEU 80 2.91 +/- 0.02 92.320% * 48.5189% (0.50 6.81 73.72) = 94.308% kept HA ASP- 78 - HN LEU 80 4.52 +/- 0.11 6.722% * 38.7299% (0.94 2.87 3.58) = 5.482% kept HA THR 23 - HN LEU 80 6.54 +/- 0.53 0.834% * 11.9367% (0.85 0.98 7.25) = 0.210% HB THR 23 - HN LEU 80 9.10 +/- 0.63 0.112% * 0.1017% (0.36 0.02 7.25) = 0.000% HA THR 23 - HN ALA 34 15.86 +/- 0.35 0.004% * 0.2009% (0.70 0.02 0.02) = 0.000% HB THR 23 - HN ALA 34 15.43 +/- 0.54 0.004% * 0.0841% (0.29 0.02 0.02) = 0.000% HA LEU 80 - HN ALA 34 19.77 +/- 0.49 0.001% * 0.1178% (0.41 0.02 0.02) = 0.000% HA ASP- 78 - HN ALA 34 23.78 +/- 0.51 0.000% * 0.2235% (0.78 0.02 0.02) = 0.000% HA ASP- 105 - HN ALA 34 18.35 +/- 0.50 0.001% * 0.0392% (0.14 0.02 0.02) = 0.000% HA ASP- 105 - HN LEU 80 23.20 +/- 0.62 0.000% * 0.0474% (0.17 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 1297 (4.26, 8.09, 121.65 ppm): 20 chemical-shift based assignments, quality = 0.757, support = 5.38, residual support = 47.6: O HA GLU- 79 - HN LEU 80 3.63 +/- 0.01 94.796% * 95.9833% (0.76 5.38 47.63) = 99.990% kept HB THR 77 - HN LEU 80 6.31 +/- 0.25 3.567% * 0.1375% (0.29 0.02 0.02) = 0.005% HA THR 39 - HN ALA 34 7.74 +/- 0.60 1.176% * 0.3196% (0.68 0.02 3.48) = 0.004% HA SER 85 - HN LEU 80 9.68 +/- 0.47 0.281% * 0.1375% (0.29 0.02 0.02) = 0.000% HA ALA 57 - HN LEU 80 15.35 +/- 0.85 0.018% * 0.4368% (0.93 0.02 0.02) = 0.000% HA ASP- 44 - HN LEU 80 12.12 +/- 0.21 0.070% * 0.1111% (0.24 0.02 0.02) = 0.000% HA ILE 103 - HN ALA 34 13.40 +/- 0.74 0.041% * 0.1515% (0.32 0.02 0.02) = 0.000% HA1 GLY 51 - HN LEU 80 16.66 +/- 0.53 0.010% * 0.4215% (0.89 0.02 0.02) = 0.000% HA ASP- 44 - HN ALA 34 15.37 +/- 0.41 0.017% * 0.0919% (0.20 0.02 0.02) = 0.000% HA MET 11 - HN ALA 34 17.62 +/- 2.70 0.012% * 0.0820% (0.17 0.02 0.02) = 0.000% HA ALA 57 - HN ALA 34 21.21 +/- 0.58 0.002% * 0.3611% (0.77 0.02 0.02) = 0.000% HA GLU- 79 - HN ALA 34 21.25 +/- 0.99 0.003% * 0.2950% (0.63 0.02 0.02) = 0.000% HA ILE 103 - HN LEU 80 21.54 +/- 0.90 0.002% * 0.1832% (0.39 0.02 0.02) = 0.000% HA THR 39 - HN LEU 80 24.90 +/- 0.55 0.001% * 0.3865% (0.82 0.02 0.02) = 0.000% HB THR 77 - HN ALA 34 22.74 +/- 0.43 0.002% * 0.1137% (0.24 0.02 0.02) = 0.000% HA1 GLY 51 - HN ALA 34 30.07 +/- 0.54 0.000% * 0.3485% (0.74 0.02 0.02) = 0.000% HA SER 117 - HN ALA 34 24.94 +/- 0.48 0.001% * 0.1024% (0.22 0.02 0.02) = 0.000% HA SER 85 - HN ALA 34 26.14 +/- 0.68 0.001% * 0.1137% (0.24 0.02 0.02) = 0.000% HA SER 117 - HN LEU 80 27.75 +/- 0.35 0.000% * 0.1239% (0.26 0.02 0.02) = 0.000% HA MET 11 - HN LEU 80 30.54 +/- 2.92 0.000% * 0.0992% (0.21 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 1298 (2.15, 8.09, 121.65 ppm): 12 chemical-shift based assignments, quality = 0.789, support = 5.38, residual support = 47.1: HB3 GLU- 79 - HN LEU 80 2.67 +/- 0.62 95.343% * 75.7051% (0.79 5.42 47.63) = 98.954% kept QB GLU- 36 - HN ALA 34 5.18 +/- 0.27 3.472% * 21.9334% (0.70 1.77 0.02) = 1.044% kept HB2 LYS+ 38 - HN ALA 34 7.72 +/- 1.38 0.823% * 0.0854% (0.24 0.02 0.02) = 0.001% HB3 GLU- 29 - HN ALA 34 8.31 +/- 0.70 0.240% * 0.2761% (0.78 0.02 0.02) = 0.001% HB2 GLN 90 - HN LEU 80 11.01 +/- 0.73 0.051% * 0.3089% (0.87 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ALA 34 10.31 +/- 0.68 0.061% * 0.2115% (0.60 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LEU 80 15.54 +/- 0.47 0.005% * 0.2558% (0.72 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LEU 80 16.64 +/- 0.48 0.003% * 0.3339% (0.94 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ALA 34 18.87 +/- 0.88 0.001% * 0.2311% (0.65 0.02 0.02) = 0.000% QB GLU- 36 - HN LEU 80 21.98 +/- 0.65 0.001% * 0.3001% (0.85 0.02 0.02) = 0.000% HB2 GLN 90 - HN ALA 34 27.87 +/- 0.71 0.000% * 0.2554% (0.72 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN LEU 80 26.20 +/- 2.24 0.000% * 0.1033% (0.29 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.04 A, kept. Peak 1300 (8.37, 8.08, 121.56 ppm): 8 chemical-shift based assignments, quality = 0.799, support = 3.82, residual support = 18.0: T HN ASN 35 - HN ALA 34 2.52 +/- 0.07 99.994% * 98.7794% (0.80 10.00 3.82 17.97) = 100.000% kept T HN ASN 35 - HN LEU 80 21.17 +/- 0.51 0.000% * 0.8847% (0.72 10.00 0.02 0.02) = 0.000% HN ALA 12 - HN ALA 34 16.68 +/- 2.40 0.002% * 0.1223% (0.99 1.00 0.02 0.02) = 0.000% HN PHE 97 - HN ALA 34 14.19 +/- 0.41 0.003% * 0.0275% (0.22 1.00 0.02 0.02) = 0.000% HN PHE 97 - HN LEU 80 18.53 +/- 0.56 0.001% * 0.0246% (0.20 1.00 0.02 0.02) = 0.000% HN ALA 12 - HN LEU 80 29.08 +/- 2.41 0.000% * 0.1095% (0.89 1.00 0.02 0.02) = 0.000% HN LEU 115 - HN LEU 80 22.57 +/- 0.44 0.000% * 0.0246% (0.20 1.00 0.02 0.02) = 0.000% HN LEU 115 - HN ALA 34 24.42 +/- 0.43 0.000% * 0.0275% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1301 (7.29, 8.08, 121.56 ppm): 10 chemical-shift based assignments, quality = 0.892, support = 4.9, residual support = 32.3: HN LYS+ 81 - HN LEU 80 3.89 +/- 0.16 98.806% * 98.2683% (0.89 4.90 32.28) = 99.999% kept HE3 TRP 27 - HN LEU 80 9.16 +/- 1.05 0.764% * 0.0896% (0.20 0.02 0.65) = 0.001% HE3 TRP 27 - HN ALA 34 10.67 +/- 0.77 0.286% * 0.1000% (0.22 0.02 0.02) = 0.000% QD PHE 60 - HN LEU 80 13.19 +/- 0.63 0.069% * 0.3222% (0.72 0.02 0.02) = 0.000% QD PHE 60 - HN ALA 34 14.07 +/- 0.59 0.047% * 0.3597% (0.80 0.02 0.02) = 0.000% HN LYS+ 66 - HN ALA 34 17.26 +/- 0.59 0.013% * 0.1387% (0.31 0.02 0.02) = 0.000% HN LYS+ 81 - HN ALA 34 22.10 +/- 0.48 0.003% * 0.4482% (1.00 0.02 0.02) = 0.000% QD PHE 55 - HN LEU 80 18.96 +/- 0.87 0.008% * 0.0705% (0.16 0.02 0.02) = 0.000% HN LYS+ 66 - HN LEU 80 23.01 +/- 0.47 0.002% * 0.1242% (0.28 0.02 0.02) = 0.000% QD PHE 55 - HN ALA 34 25.12 +/- 0.73 0.001% * 0.0787% (0.17 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.01 A, kept. Peak 1302 (3.85, 8.08, 121.56 ppm): 18 chemical-shift based assignments, quality = 0.658, support = 1.28, residual support = 1.44: HA GLN 30 - HN ALA 34 4.69 +/- 0.65 43.710% * 31.1936% (0.80 1.15 0.77) = 51.916% kept HB3 SER 37 - HN ALA 34 4.73 +/- 0.22 39.573% * 22.3459% (0.45 1.47 1.83) = 33.671% kept HB THR 39 - HN ALA 34 6.61 +/- 1.43 10.649% * 29.9764% (0.61 1.46 3.48) = 12.154% kept HB3 SER 82 - HN LEU 80 6.75 +/- 0.50 5.124% * 11.5212% (0.82 0.41 0.21) = 2.248% kept HA ILE 89 - HN LEU 80 9.42 +/- 0.54 0.634% * 0.2726% (0.40 0.02 0.02) = 0.007% QB SER 13 - HN ALA 34 13.70 +/- 2.59 0.145% * 0.4392% (0.65 0.02 0.02) = 0.002% HB2 CYS 53 - HN LEU 80 12.94 +/- 0.72 0.093% * 0.2282% (0.34 0.02 0.02) = 0.001% HD3 PRO 52 - HN LEU 80 15.89 +/- 0.63 0.027% * 0.5275% (0.78 0.02 0.02) = 0.001% HA GLN 30 - HN LEU 80 17.00 +/- 0.61 0.018% * 0.4870% (0.72 0.02 0.02) = 0.000% HB3 SER 82 - HN ALA 34 20.56 +/- 0.78 0.006% * 0.6268% (0.92 0.02 0.02) = 0.000% HB THR 39 - HN LEU 80 23.97 +/- 1.37 0.003% * 0.3688% (0.54 0.02 0.02) = 0.000% QB SER 13 - HN LEU 80 24.14 +/- 1.71 0.002% * 0.3934% (0.58 0.02 0.02) = 0.000% HA ILE 89 - HN ALA 34 23.93 +/- 1.09 0.002% * 0.3044% (0.45 0.02 0.02) = 0.000% HB3 SER 37 - HN LEU 80 23.53 +/- 0.54 0.002% * 0.2726% (0.40 0.02 0.02) = 0.000% HB THR 118 - HN ALA 34 20.40 +/- 0.43 0.006% * 0.1048% (0.15 0.02 0.02) = 0.000% HB2 CYS 53 - HN ALA 34 24.12 +/- 0.74 0.002% * 0.2548% (0.37 0.02 0.02) = 0.000% HD3 PRO 52 - HN ALA 34 28.98 +/- 0.66 0.001% * 0.5890% (0.87 0.02 0.02) = 0.000% HB THR 118 - HN LEU 80 22.29 +/- 0.28 0.003% * 0.0938% (0.14 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 1303 (3.60, 8.08, 121.56 ppm): 4 chemical-shift based assignments, quality = 0.749, support = 1.82, residual support = 5.37: HA LEU 31 - HN ALA 34 3.25 +/- 0.27 81.766% * 85.9983% (0.76 1.86 5.55) = 96.808% kept HA THR 77 - HN LEU 80 4.25 +/- 0.37 18.228% * 12.7204% (0.34 0.63 0.02) = 3.192% kept HA LEU 31 - HN LEU 80 16.87 +/- 0.63 0.005% * 0.8275% (0.68 0.02 0.02) = 0.000% HA THR 77 - HN ALA 34 20.54 +/- 0.38 0.001% * 0.4537% (0.37 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.01 A, kept. Peak 1304 (4.85, 8.08, 121.56 ppm): 8 chemical-shift based assignments, quality = 0.394, support = 2.81, residual support = 3.71: HA ASP- 78 - HN LEU 80 4.52 +/- 0.11 79.838% * 76.8007% (0.40 2.87 3.58) = 97.121% kept HA THR 23 - HN LEU 80 6.54 +/- 0.53 9.691% * 11.6245% (0.18 0.98 7.25) = 1.784% kept HA VAL 41 - HN ALA 34 6.73 +/- 0.25 7.624% * 8.7651% (0.17 0.75 9.14) = 1.058% kept HA PHE 45 - HN LEU 80 7.95 +/- 0.20 2.753% * 0.8211% (0.61 0.02 0.02) = 0.036% HA PHE 45 - HN ALA 34 16.99 +/- 0.43 0.029% * 0.9168% (0.69 0.02 0.02) = 0.000% HA THR 23 - HN ALA 34 15.86 +/- 0.35 0.043% * 0.2641% (0.20 0.02 0.02) = 0.000% HA VAL 41 - HN LEU 80 18.22 +/- 0.31 0.019% * 0.2094% (0.16 0.02 0.02) = 0.000% HA ASP- 78 - HN ALA 34 23.78 +/- 0.51 0.004% * 0.5984% (0.45 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.44 A, kept. Peak 1305 (2.91, 8.08, 121.56 ppm): 14 chemical-shift based assignments, quality = 0.713, support = 3.13, residual support = 11.7: HB2 ASP- 76 - HN LEU 80 3.99 +/- 0.50 73.231% * 26.6278% (0.75 2.52 3.27) = 67.434% kept QE LYS+ 33 - HN ALA 34 5.31 +/- 0.59 15.926% * 38.9883% (0.52 5.26 42.19) = 21.473% kept HB2 ASP- 78 - HN LEU 80 5.67 +/- 0.21 9.744% * 32.9102% (0.88 2.66 3.58) = 11.089% kept HB2 ASN 28 - HN ALA 34 9.92 +/- 0.31 0.337% * 0.1159% (0.41 0.02 0.02) = 0.001% HB2 ASN 69 - HN ALA 34 11.65 +/- 1.28 0.165% * 0.2048% (0.72 0.02 0.02) = 0.001% HB2 ASP- 86 - HN LEU 80 9.52 +/- 0.52 0.515% * 0.0342% (0.12 0.02 0.02) = 0.001% HB2 ASN 28 - HN LEU 80 14.00 +/- 0.61 0.049% * 0.1038% (0.37 0.02 0.32) = 0.000% HB2 ASP- 76 - HN ALA 34 19.28 +/- 0.67 0.006% * 0.2355% (0.83 0.02 0.02) = 0.000% QE LYS+ 33 - HN LEU 80 19.04 +/- 1.12 0.007% * 0.1329% (0.47 0.02 0.02) = 0.000% QE LYS+ 65 - HN ALA 34 18.39 +/- 1.21 0.009% * 0.0784% (0.28 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ALA 34 23.97 +/- 0.55 0.002% * 0.2764% (0.98 0.02 0.02) = 0.000% QE LYS+ 65 - HN LEU 80 20.62 +/- 0.82 0.004% * 0.0702% (0.25 0.02 0.02) = 0.000% HB2 ASN 69 - HN LEU 80 26.65 +/- 0.54 0.001% * 0.1834% (0.65 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ALA 34 21.55 +/- 1.07 0.003% * 0.0382% (0.14 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.03 A, kept. Peak 1306 (2.33, 8.08, 121.56 ppm): 14 chemical-shift based assignments, quality = 0.435, support = 5.26, residual support = 47.6: HB2 GLU- 79 - HN LEU 80 3.32 +/- 0.48 98.511% * 94.4238% (0.44 5.26 47.63) = 99.995% kept HG3 GLU- 36 - HN ALA 34 7.11 +/- 0.49 1.388% * 0.2808% (0.34 0.02 0.02) = 0.004% HG3 GLU- 25 - HN LEU 80 13.69 +/- 0.59 0.025% * 0.7228% (0.88 0.02 0.02) = 0.000% HG3 GLU- 25 - HN ALA 34 15.34 +/- 0.46 0.013% * 0.8070% (0.98 0.02 0.02) = 0.000% HG2 MET 92 - HN LEU 80 13.29 +/- 1.94 0.038% * 0.2515% (0.30 0.02 0.02) = 0.000% HG2 PRO 52 - HN LEU 80 15.58 +/- 0.76 0.013% * 0.6396% (0.78 0.02 0.02) = 0.000% HB2 GLU- 79 - HN ALA 34 19.33 +/- 0.96 0.003% * 0.4007% (0.49 0.02 0.02) = 0.000% QG GLU- 114 - HN LEU 80 19.58 +/- 0.95 0.003% * 0.3031% (0.37 0.02 0.02) = 0.000% QG GLU- 114 - HN ALA 34 21.06 +/- 0.78 0.002% * 0.3384% (0.41 0.02 0.02) = 0.000% HB2 PRO 58 - HN LEU 80 21.56 +/- 0.90 0.002% * 0.2767% (0.34 0.02 0.02) = 0.000% HG2 PRO 52 - HN ALA 34 27.66 +/- 0.75 0.000% * 0.7141% (0.87 0.02 0.02) = 0.000% HB2 PRO 58 - HN ALA 34 24.11 +/- 0.72 0.001% * 0.3090% (0.37 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 80 25.61 +/- 0.78 0.001% * 0.2515% (0.30 0.02 0.02) = 0.000% HG2 MET 92 - HN ALA 34 26.17 +/- 1.07 0.001% * 0.2808% (0.34 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.11 A, kept. Peak 1307 (2.14, 8.08, 121.56 ppm): 16 chemical-shift based assignments, quality = 0.775, support = 5.38, residual support = 47.1: HB3 GLU- 79 - HN LEU 80 2.67 +/- 0.62 91.145% * 73.4970% (0.78 5.42 47.63) = 98.893% kept QB GLU- 36 - HN ALA 34 5.18 +/- 0.27 3.017% * 24.7211% (0.80 1.77 0.02) = 1.101% kept QB GLN 32 - HN ALA 34 4.76 +/- 0.19 5.277% * 0.0612% (0.17 0.02 0.78) = 0.005% HB3 GLU- 29 - HN ALA 34 8.31 +/- 0.70 0.208% * 0.1700% (0.49 0.02 0.02) = 0.001% HB VAL 24 - HN LEU 80 8.15 +/- 0.69 0.196% * 0.0697% (0.20 0.02 9.17) = 0.000% HG3 GLU- 100 - HN ALA 34 10.63 +/- 0.96 0.045% * 0.1700% (0.49 0.02 0.02) = 0.000% HB2 GLN 90 - HN LEU 80 11.01 +/- 0.73 0.044% * 0.0966% (0.28 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ALA 34 10.31 +/- 0.68 0.053% * 0.0612% (0.17 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LEU 80 16.64 +/- 0.48 0.003% * 0.1523% (0.44 0.02 0.02) = 0.000% HB VAL 24 - HN ALA 34 14.85 +/- 0.41 0.005% * 0.0778% (0.22 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ALA 34 18.87 +/- 0.88 0.001% * 0.3030% (0.87 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LEU 80 15.54 +/- 0.47 0.004% * 0.0548% (0.16 0.02 0.02) = 0.000% QB GLU- 36 - HN LEU 80 21.98 +/- 0.65 0.001% * 0.2505% (0.72 0.02 0.02) = 0.000% QB GLN 32 - HN LEU 80 17.88 +/- 0.60 0.002% * 0.0548% (0.16 0.02 0.02) = 0.000% HG3 GLU- 100 - HN LEU 80 26.21 +/- 0.68 0.000% * 0.1523% (0.44 0.02 0.02) = 0.000% HB2 GLN 90 - HN ALA 34 27.87 +/- 0.71 0.000% * 0.1078% (0.31 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 1308 (0.43, 8.08, 121.56 ppm): 4 chemical-shift based assignments, quality = 0.683, support = 0.27, residual support = 0.54: QG1 VAL 75 - HN LEU 80 4.38 +/- 0.48 99.819% * 78.6027% (0.68 0.27 0.54) = 99.985% kept QG1 VAL 75 - HN ALA 34 13.38 +/- 0.34 0.138% * 6.5041% (0.76 0.02 0.02) = 0.011% QD1 LEU 115 - HN LEU 80 17.54 +/- 0.52 0.031% * 7.0368% (0.82 0.02 0.02) = 0.003% QD1 LEU 115 - HN ALA 34 20.39 +/- 0.73 0.012% * 7.8564% (0.92 0.02 0.02) = 0.001% Distance limit 4.48 A violated in 0 structures by 0.17 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1309 (0.57, 8.08, 121.56 ppm): 18 chemical-shift based assignments, quality = 0.294, support = 6.01, residual support = 69.6: QD2 LEU 80 - HN LEU 80 3.81 +/- 0.34 30.874% * 51.6333% (0.40 5.54 73.72) = 47.784% kept QD1 LEU 80 - HN LEU 80 3.44 +/- 0.71 52.699% * 29.0166% (0.18 7.06 73.72) = 45.836% kept QG2 VAL 41 - HN ALA 34 4.39 +/- 0.64 13.387% * 15.8285% (0.34 2.00 9.14) = 6.351% kept QD1 LEU 73 - HN ALA 34 6.07 +/- 0.51 2.181% * 0.3876% (0.83 0.02 0.02) = 0.025% QD2 LEU 98 - HN ALA 34 7.44 +/- 0.77 0.649% * 0.0918% (0.20 0.02 0.02) = 0.002% QD1 LEU 73 - HN LEU 80 10.18 +/- 0.41 0.083% * 0.3472% (0.75 0.02 0.02) = 0.001% QD1 LEU 63 - HN ALA 34 13.18 +/- 0.29 0.018% * 0.3876% (0.83 0.02 0.02) = 0.000% QD2 LEU 63 - HN ALA 34 13.95 +/- 1.16 0.016% * 0.4162% (0.89 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 34 13.20 +/- 0.48 0.019% * 0.2080% (0.45 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 34 12.20 +/- 0.40 0.028% * 0.1157% (0.25 0.02 0.02) = 0.000% QD1 LEU 63 - HN LEU 80 15.61 +/- 0.42 0.007% * 0.3472% (0.75 0.02 0.02) = 0.000% QG2 VAL 41 - HN LEU 80 13.91 +/- 0.63 0.014% * 0.1418% (0.30 0.02 0.02) = 0.000% QD2 LEU 63 - HN LEU 80 17.36 +/- 0.56 0.003% * 0.3727% (0.80 0.02 0.02) = 0.000% QD1 LEU 80 - HN ALA 34 14.77 +/- 0.56 0.009% * 0.0918% (0.20 0.02 0.02) = 0.000% QD2 LEU 98 - HN LEU 80 14.77 +/- 0.62 0.009% * 0.0823% (0.18 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 80 18.82 +/- 0.65 0.002% * 0.2023% (0.44 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 34 19.73 +/- 0.72 0.002% * 0.2259% (0.49 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 80 21.67 +/- 0.44 0.001% * 0.1036% (0.22 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 1310 (0.82, 8.08, 121.56 ppm): 6 chemical-shift based assignments, quality = 0.698, support = 0.02, residual support = 0.02: QD2 LEU 123 - HN ALA 34 18.41 +/- 0.98 23.542% * 31.5414% (1.00 0.02 0.02) = 50.117% kept HB3 LEU 104 - HN ALA 34 16.04 +/- 0.51 52.422% * 7.0378% (0.22 0.02 0.02) = 24.901% kept HG3 LYS+ 121 - HN ALA 34 20.17 +/- 0.90 13.669% * 14.1725% (0.45 0.02 0.02) = 13.075% kept QD2 LEU 123 - HN LEU 80 24.33 +/- 0.66 4.337% * 28.2508% (0.89 0.02 0.02) = 8.270% kept HG3 LYS+ 121 - HN LEU 80 26.69 +/- 0.39 2.481% * 12.6939% (0.40 0.02 0.02) = 2.126% kept HB3 LEU 104 - HN LEU 80 25.14 +/- 0.56 3.549% * 6.3036% (0.20 0.02 0.02) = 1.510% kept Distance limit 4.30 A violated in 20 structures by 10.09 A, eliminated. Peak unassigned. Peak 1311 (1.87, 8.09, 121.65 ppm): 26 chemical-shift based assignments, quality = 0.743, support = 6.06, residual support = 42.0: QB LYS+ 33 - HN ALA 34 2.87 +/- 0.21 95.340% * 51.0859% (0.74 6.09 42.19) = 98.203% kept QB LYS+ 81 - HN LEU 80 5.57 +/- 0.20 1.949% * 45.6110% (0.94 4.26 32.28) = 1.793% kept HB3 GLN 30 - HN ALA 34 5.56 +/- 0.50 2.388% * 0.0729% (0.32 0.02 0.77) = 0.004% HB3 LYS+ 38 - HN ALA 34 8.56 +/- 0.87 0.241% * 0.1075% (0.47 0.02 0.02) = 0.001% HB3 GLN 90 - HN LEU 80 11.55 +/- 0.59 0.025% * 0.2102% (0.93 0.02 0.02) = 0.000% HB2 MET 92 - HN LEU 80 12.98 +/- 2.20 0.023% * 0.0596% (0.26 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 34 15.47 +/- 0.87 0.004% * 0.1420% (0.63 0.02 0.02) = 0.000% QB LYS+ 106 - HN ALA 34 16.17 +/- 0.59 0.003% * 0.1773% (0.78 0.02 0.02) = 0.000% QB LYS+ 106 - HN LEU 80 16.84 +/- 0.71 0.003% * 0.2144% (0.95 0.02 0.02) = 0.000% HB3 GLN 30 - HN LEU 80 14.55 +/- 0.71 0.006% * 0.0882% (0.39 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 80 16.66 +/- 1.56 0.003% * 0.1791% (0.79 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 34 15.87 +/- 0.62 0.004% * 0.1355% (0.60 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 80 16.83 +/- 0.70 0.003% * 0.1639% (0.72 0.02 0.02) = 0.000% QB LYS+ 33 - HN LEU 80 18.06 +/- 0.66 0.002% * 0.2029% (0.89 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ALA 34 17.39 +/- 0.46 0.002% * 0.1538% (0.68 0.02 0.02) = 0.000% QB LYS+ 81 - HN ALA 34 21.87 +/- 0.41 0.001% * 0.1769% (0.78 0.02 0.02) = 0.000% HB ILE 103 - HN LEU 80 22.24 +/- 1.12 0.001% * 0.1717% (0.76 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LEU 80 23.06 +/- 0.42 0.000% * 0.1860% (0.82 0.02 0.02) = 0.000% HB ILE 56 - HN ALA 34 23.82 +/- 0.51 0.000% * 0.1355% (0.60 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LEU 80 26.37 +/- 1.70 0.000% * 0.1301% (0.57 0.02 0.02) = 0.000% HG3 PRO 68 - HN LEU 80 27.42 +/- 0.44 0.000% * 0.1639% (0.72 0.02 0.02) = 0.000% HB3 GLN 90 - HN ALA 34 27.89 +/- 0.67 0.000% * 0.1738% (0.77 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ALA 34 27.49 +/- 0.87 0.000% * 0.1481% (0.65 0.02 0.02) = 0.000% HB3 PRO 58 - HN LEU 80 21.47 +/- 0.87 0.001% * 0.0331% (0.15 0.02 0.02) = 0.000% HB2 MET 92 - HN ALA 34 24.23 +/- 1.44 0.000% * 0.0493% (0.22 0.02 0.02) = 0.000% HB3 PRO 58 - HN ALA 34 24.54 +/- 0.64 0.000% * 0.0274% (0.12 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 1312 (1.29, 8.09, 121.65 ppm): 12 chemical-shift based assignments, quality = 0.241, support = 3.67, residual support = 25.0: O QB ALA 34 - HN ALA 34 2.02 +/- 0.09 99.682% * 91.5786% (0.24 3.67 25.05) = 99.995% kept QG2 THR 77 - HN LEU 80 5.79 +/- 0.36 0.199% * 1.5660% (0.76 0.02 0.02) = 0.003% QG2 THR 23 - HN LEU 80 6.79 +/- 0.48 0.076% * 1.2652% (0.61 0.02 7.25) = 0.001% HG2 LYS+ 38 - HN ALA 34 7.97 +/- 0.56 0.034% * 0.2495% (0.12 0.02 0.02) = 0.000% QB ALA 88 - HN LEU 80 10.51 +/- 0.41 0.005% * 0.8040% (0.39 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 34 14.35 +/- 0.55 0.001% * 1.0461% (0.51 0.02 0.02) = 0.000% QG2 ILE 56 - HN LEU 80 12.31 +/- 0.54 0.002% * 0.3425% (0.17 0.02 0.02) = 0.000% QG2 THR 77 - HN ALA 34 17.68 +/- 0.45 0.000% * 1.2948% (0.63 0.02 0.02) = 0.000% QB ALA 34 - HN LEU 80 16.11 +/- 0.41 0.000% * 0.6036% (0.29 0.02 0.02) = 0.000% QG2 ILE 56 - HN ALA 34 18.10 +/- 0.52 0.000% * 0.2832% (0.14 0.02 0.02) = 0.000% QB ALA 88 - HN ALA 34 23.32 +/- 0.93 0.000% * 0.6648% (0.32 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN LEU 80 26.14 +/- 1.32 0.000% * 0.3018% (0.15 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 1313 (1.43, 8.09, 121.65 ppm): 28 chemical-shift based assignments, quality = 0.309, support = 5.94, residual support = 73.7: O HB2 LEU 80 - HN LEU 80 2.21 +/- 0.10 96.837% * 22.4059% (0.26 5.86 73.72) = 90.666% kept HG LEU 80 - HN LEU 80 4.12 +/- 0.49 3.029% * 73.7411% (0.76 6.70 73.72) = 9.333% kept HG LEU 73 - HN ALA 34 7.46 +/- 0.56 0.075% * 0.1899% (0.65 0.02 0.02) = 0.001% HG12 ILE 19 - HN ALA 34 10.07 +/- 0.88 0.014% * 0.1562% (0.54 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 34 10.45 +/- 0.98 0.011% * 0.0775% (0.27 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LEU 80 9.29 +/- 0.48 0.018% * 0.0424% (0.15 0.02 0.02) = 0.000% HB3 LEU 67 - HN ALA 34 12.85 +/- 0.72 0.003% * 0.2268% (0.78 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 80 13.57 +/- 0.30 0.002% * 0.2297% (0.79 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 34 14.31 +/- 1.46 0.002% * 0.1651% (0.57 0.02 0.02) = 0.000% QB ALA 110 - HN LEU 80 14.73 +/- 0.56 0.001% * 0.2101% (0.72 0.02 0.02) = 0.000% QB ALA 61 - HN LEU 80 15.68 +/- 0.70 0.001% * 0.2601% (0.89 0.02 0.02) = 0.000% HG12 ILE 19 - HN LEU 80 15.87 +/- 0.50 0.001% * 0.1889% (0.65 0.02 0.02) = 0.000% QB ALA 61 - HN ALA 34 16.86 +/- 0.69 0.001% * 0.2151% (0.74 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 34 14.06 +/- 1.07 0.002% * 0.0567% (0.20 0.02 0.02) = 0.000% HG LEU 80 - HN ALA 34 17.33 +/- 0.61 0.000% * 0.1820% (0.63 0.02 0.02) = 0.000% QG LYS+ 66 - HN ALA 34 17.82 +/- 0.50 0.000% * 0.2194% (0.75 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ALA 34 14.89 +/- 0.43 0.001% * 0.0351% (0.12 0.02 0.02) = 0.000% HB3 LEU 67 - HN LEU 80 22.68 +/- 0.74 0.000% * 0.2744% (0.94 0.02 0.02) = 0.000% QG LYS+ 66 - HN LEU 80 22.53 +/- 0.78 0.000% * 0.2654% (0.91 0.02 0.02) = 0.000% HB2 LEU 80 - HN ALA 34 18.12 +/- 0.44 0.000% * 0.0632% (0.22 0.02 0.02) = 0.000% QB ALA 110 - HN ALA 34 21.49 +/- 0.45 0.000% * 0.1737% (0.60 0.02 0.02) = 0.000% HB3 LEU 115 - HN LEU 80 20.31 +/- 0.50 0.000% * 0.0938% (0.32 0.02 0.02) = 0.000% HG LEU 40 - HN LEU 80 21.84 +/- 1.14 0.000% * 0.0938% (0.32 0.02 0.02) = 0.000% HB3 LEU 115 - HN ALA 34 22.26 +/- 0.62 0.000% * 0.0775% (0.27 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 80 26.48 +/- 1.20 0.000% * 0.1997% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ALA 34 21.43 +/- 2.27 0.000% * 0.0398% (0.14 0.02 0.02) = 0.000% HG LEU 67 - HN LEU 80 23.79 +/- 1.08 0.000% * 0.0686% (0.24 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LEU 80 26.83 +/- 1.44 0.000% * 0.0482% (0.17 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1314 (0.76, 8.09, 121.65 ppm): 18 chemical-shift based assignments, quality = 0.73, support = 0.791, residual support = 8.48: QG1 VAL 41 - HN ALA 34 4.70 +/- 0.28 59.697% * 46.7220% (0.78 0.75 9.14) = 82.557% kept HG LEU 31 - HN ALA 34 6.21 +/- 0.61 13.787% * 41.2894% (0.51 1.02 5.55) = 16.850% kept QG2 THR 46 - HN LEU 80 6.49 +/- 0.58 9.745% * 0.9160% (0.57 0.02 0.02) = 0.264% QD2 LEU 73 - HN ALA 34 6.78 +/- 1.01 9.060% * 0.6078% (0.38 0.02 0.02) = 0.163% QG1 VAL 43 - HN ALA 34 7.94 +/- 0.39 2.577% * 1.1527% (0.72 0.02 0.02) = 0.088% QD1 ILE 19 - HN ALA 34 7.73 +/- 0.71 3.489% * 0.3472% (0.22 0.02 0.02) = 0.036% QG1 VAL 43 - HN LEU 80 11.16 +/- 0.63 0.345% * 1.3941% (0.87 0.02 0.02) = 0.014% QD2 LEU 73 - HN LEU 80 11.02 +/- 0.73 0.376% * 0.7351% (0.46 0.02 0.02) = 0.008% QG2 VAL 18 - HN LEU 80 12.27 +/- 0.53 0.193% * 1.0967% (0.69 0.02 0.02) = 0.006% QG2 VAL 18 - HN ALA 34 12.20 +/- 0.48 0.199% * 0.9067% (0.57 0.02 0.02) = 0.005% HG LEU 31 - HN LEU 80 14.48 +/- 1.07 0.075% * 0.9770% (0.61 0.02 0.02) = 0.002% QG1 VAL 41 - HN LEU 80 16.01 +/- 0.65 0.039% * 1.5069% (0.94 0.02 0.02) = 0.002% QD1 ILE 19 - HN LEU 80 13.13 +/- 0.51 0.127% * 0.4199% (0.26 0.02 0.02) = 0.002% QD2 LEU 104 - HN ALA 34 12.22 +/- 0.82 0.200% * 0.2187% (0.14 0.02 0.02) = 0.001% QG2 THR 46 - HN ALA 34 16.42 +/- 0.57 0.033% * 0.7574% (0.47 0.02 0.02) = 0.001% QD1 ILE 56 - HN LEU 80 15.92 +/- 0.53 0.040% * 0.3766% (0.24 0.02 0.02) = 0.000% QD1 ILE 56 - HN ALA 34 19.60 +/- 0.37 0.011% * 0.3114% (0.20 0.02 0.02) = 0.000% QD2 LEU 104 - HN LEU 80 21.31 +/- 0.88 0.007% * 0.2645% (0.17 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.19 A, kept. Peak 1315 (0.59, 8.09, 121.65 ppm): 14 chemical-shift based assignments, quality = 0.848, support = 5.54, residual support = 73.7: QD2 LEU 80 - HN LEU 80 3.81 +/- 0.34 82.659% * 96.6782% (0.85 5.54 73.72) = 99.961% kept QD1 LEU 73 - HN ALA 34 6.07 +/- 0.51 6.003% * 0.3153% (0.77 0.02 0.02) = 0.024% QG1 VAL 83 - HN LEU 80 5.44 +/- 0.55 10.780% * 0.0970% (0.24 0.02 0.02) = 0.013% QD1 LEU 73 - HN LEU 80 10.18 +/- 0.41 0.251% * 0.3813% (0.93 0.02 0.02) = 0.001% QD1 LEU 104 - HN ALA 34 12.20 +/- 0.40 0.081% * 0.2209% (0.54 0.02 0.02) = 0.000% QD1 LEU 63 - HN ALA 34 13.18 +/- 0.29 0.052% * 0.3153% (0.77 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 34 13.20 +/- 0.48 0.053% * 0.2885% (0.70 0.02 0.02) = 0.000% QD1 LEU 63 - HN LEU 80 15.61 +/- 0.42 0.020% * 0.3813% (0.93 0.02 0.02) = 0.000% QD2 LEU 63 - HN ALA 34 13.95 +/- 1.16 0.043% * 0.1442% (0.35 0.02 0.02) = 0.000% QG1 VAL 83 - HN ALA 34 14.38 +/- 0.47 0.033% * 0.0802% (0.20 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 80 18.82 +/- 0.65 0.007% * 0.3591% (0.87 0.02 0.02) = 0.000% QD2 LEU 63 - HN LEU 80 17.36 +/- 0.56 0.010% * 0.1744% (0.42 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 34 19.73 +/- 0.72 0.005% * 0.2969% (0.72 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 80 21.67 +/- 0.44 0.003% * 0.2672% (0.65 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.06 A, kept. Peak 1316 (0.46, 8.09, 121.65 ppm): 4 chemical-shift based assignments, quality = 0.46, support = 0.27, residual support = 0.54: QG1 VAL 75 - HN LEU 80 4.38 +/- 0.48 99.819% * 87.1740% (0.46 0.27 0.54) = 99.990% kept QG1 VAL 75 - HN ALA 34 13.38 +/- 0.34 0.138% * 5.3419% (0.38 0.02 0.02) = 0.008% QD1 LEU 115 - HN LEU 80 17.54 +/- 0.52 0.031% * 4.0968% (0.29 0.02 0.02) = 0.001% QD1 LEU 115 - HN ALA 34 20.39 +/- 0.73 0.012% * 3.3873% (0.24 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 6 structures by 0.26 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1317 (4.12, 8.09, 121.65 ppm): 20 chemical-shift based assignments, quality = 0.618, support = 3.5, residual support = 25.2: O HA ALA 34 - HN ALA 34 2.82 +/- 0.02 94.982% * 59.3732% (0.63 3.48 25.05) = 97.530% kept HA LYS+ 81 - HN LEU 80 4.79 +/- 0.11 4.020% * 35.4796% (0.29 4.46 32.28) = 2.466% kept HA ASN 28 - HN ALA 34 7.56 +/- 0.25 0.264% * 0.4035% (0.74 0.02 0.02) = 0.002% HA GLU- 36 - HN ALA 34 6.75 +/- 0.16 0.518% * 0.0950% (0.17 0.02 0.02) = 0.001% HA1 GLY 101 - HN ALA 34 9.12 +/- 1.70 0.162% * 0.2587% (0.47 0.02 0.02) = 0.001% HA ASN 28 - HN LEU 80 14.26 +/- 0.64 0.006% * 0.4880% (0.89 0.02 0.32) = 0.000% HA THR 26 - HN ALA 34 10.75 +/- 0.57 0.034% * 0.0747% (0.14 0.02 0.02) = 0.000% HA ARG+ 54 - HN LEU 80 16.41 +/- 1.17 0.003% * 0.4309% (0.79 0.02 0.02) = 0.000% HA THR 26 - HN LEU 80 13.27 +/- 0.43 0.009% * 0.0904% (0.17 0.02 0.02) = 0.000% HA LEU 115 - HN LEU 80 21.28 +/- 0.36 0.001% * 0.4763% (0.87 0.02 0.02) = 0.000% HA ALA 34 - HN LEU 80 21.33 +/- 0.57 0.001% * 0.4131% (0.76 0.02 0.02) = 0.000% HA LEU 115 - HN ALA 34 21.76 +/- 0.43 0.000% * 0.3938% (0.72 0.02 0.02) = 0.000% HA1 GLY 101 - HN LEU 80 21.98 +/- 1.96 0.000% * 0.3129% (0.57 0.02 0.02) = 0.000% HA ALA 124 - HN ALA 34 24.29 +/- 0.81 0.000% * 0.3098% (0.57 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 34 25.87 +/- 0.56 0.000% * 0.3563% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HN LEU 80 24.93 +/- 0.32 0.000% * 0.2313% (0.42 0.02 0.02) = 0.000% HA GLU- 114 - HN ALA 34 25.02 +/- 0.39 0.000% * 0.1912% (0.35 0.02 0.02) = 0.000% HA LYS+ 81 - HN ALA 34 23.54 +/- 0.43 0.000% * 0.1317% (0.24 0.02 0.02) = 0.000% HA GLU- 36 - HN LEU 80 25.86 +/- 0.59 0.000% * 0.1149% (0.21 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 80 33.14 +/- 0.51 0.000% * 0.3746% (0.69 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 1318 (3.60, 8.09, 121.65 ppm): 4 chemical-shift based assignments, quality = 0.587, support = 1.81, residual support = 5.31: HA LEU 31 - HN ALA 34 3.25 +/- 0.27 81.766% * 82.1015% (0.60 1.86 5.55) = 95.737% kept HA THR 77 - HN LEU 80 4.25 +/- 0.37 18.228% * 16.3986% (0.36 0.63 0.02) = 4.263% kept HA LEU 31 - HN LEU 80 16.87 +/- 0.63 0.005% * 1.0668% (0.72 0.02 0.02) = 0.000% HA THR 77 - HN ALA 34 20.54 +/- 0.38 0.001% * 0.4332% (0.29 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 1319 (2.91, 8.09, 121.65 ppm): 14 chemical-shift based assignments, quality = 0.628, support = 3.3, residual support = 14.1: HB2 ASP- 76 - HN LEU 80 3.99 +/- 0.50 73.231% * 20.2286% (0.57 2.52 3.27) = 58.884% kept QE LYS+ 33 - HN ALA 34 5.31 +/- 0.59 15.926% * 43.8766% (0.60 5.26 42.19) = 27.776% kept HB2 ASP- 78 - HN LEU 80 5.67 +/- 0.21 9.744% * 34.4299% (0.93 2.66 3.58) = 13.335% kept HB2 ASN 28 - HN ALA 34 9.92 +/- 0.31 0.337% * 0.1413% (0.51 0.02 0.02) = 0.002% HB2 ASP- 86 - HN LEU 80 9.52 +/- 0.52 0.515% * 0.0735% (0.26 0.02 0.02) = 0.002% HB2 ASN 69 - HN ALA 34 11.65 +/- 1.28 0.165% * 0.1063% (0.38 0.02 0.02) = 0.001% HB2 ASN 28 - HN LEU 80 14.00 +/- 0.61 0.049% * 0.1709% (0.61 0.02 0.32) = 0.000% QE LYS+ 33 - HN LEU 80 19.04 +/- 1.12 0.007% * 0.2019% (0.72 0.02 0.02) = 0.000% QE LYS+ 65 - HN ALA 34 18.39 +/- 1.21 0.009% * 0.1063% (0.38 0.02 0.02) = 0.000% HB2 ASP- 76 - HN ALA 34 19.28 +/- 0.67 0.006% * 0.1325% (0.47 0.02 0.02) = 0.000% QE LYS+ 65 - HN LEU 80 20.62 +/- 0.82 0.004% * 0.1286% (0.46 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ALA 34 23.97 +/- 0.55 0.002% * 0.2141% (0.77 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ALA 34 21.55 +/- 1.07 0.003% * 0.0607% (0.22 0.02 0.02) = 0.000% HB2 ASN 69 - HN LEU 80 26.65 +/- 0.54 0.001% * 0.1286% (0.46 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.01 A, kept. Peak 1320 (2.33, 8.09, 121.65 ppm): 14 chemical-shift based assignments, quality = 0.46, support = 5.26, residual support = 47.6: HB2 GLU- 79 - HN LEU 80 3.32 +/- 0.48 98.511% * 95.1971% (0.46 5.26 47.63) = 99.996% kept HG3 GLU- 36 - HN ALA 34 7.11 +/- 0.49 1.388% * 0.2097% (0.27 0.02 0.02) = 0.003% HG3 GLU- 25 - HN LEU 80 13.69 +/- 0.59 0.025% * 0.7287% (0.93 0.02 0.02) = 0.000% HG2 MET 92 - HN LEU 80 13.29 +/- 1.94 0.038% * 0.2536% (0.32 0.02 0.02) = 0.000% HG2 PRO 52 - HN LEU 80 15.58 +/- 0.76 0.013% * 0.6449% (0.82 0.02 0.02) = 0.000% HG3 GLU- 25 - HN ALA 34 15.34 +/- 0.46 0.013% * 0.6025% (0.77 0.02 0.02) = 0.000% HB2 GLU- 79 - HN ALA 34 19.33 +/- 0.96 0.003% * 0.2992% (0.38 0.02 0.02) = 0.000% QG GLU- 114 - HN LEU 80 19.58 +/- 0.95 0.003% * 0.3056% (0.39 0.02 0.02) = 0.000% QG GLU- 114 - HN ALA 34 21.06 +/- 0.78 0.002% * 0.2527% (0.32 0.02 0.02) = 0.000% HB2 PRO 58 - HN LEU 80 21.56 +/- 0.90 0.002% * 0.2790% (0.36 0.02 0.02) = 0.000% HG2 PRO 52 - HN ALA 34 27.66 +/- 0.75 0.000% * 0.5332% (0.68 0.02 0.02) = 0.000% HB2 PRO 58 - HN ALA 34 24.11 +/- 0.72 0.001% * 0.2307% (0.29 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 80 25.61 +/- 0.78 0.001% * 0.2536% (0.32 0.02 0.02) = 0.000% HG2 MET 92 - HN ALA 34 26.17 +/- 1.07 0.001% * 0.2097% (0.27 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.17 A, kept. Peak 1321 (4.01, 8.09, 121.65 ppm): 22 chemical-shift based assignments, quality = 0.743, support = 6.62, residual support = 39.3: O HA LYS+ 33 - HN ALA 34 3.58 +/- 0.03 68.517% * 80.2654% (0.78 6.74 42.19) = 93.098% kept HA GLN 32 - HN ALA 34 4.28 +/- 0.29 24.900% * 16.3406% (0.22 4.94 0.78) = 6.888% kept HB2 SER 82 - HN LEU 80 7.50 +/- 0.61 0.936% * 0.2582% (0.85 0.02 0.21) = 0.004% HA GLU- 29 - HN ALA 34 7.45 +/- 0.59 0.939% * 0.2297% (0.75 0.02 0.02) = 0.004% HB2 SER 37 - HN ALA 34 6.01 +/- 0.55 3.751% * 0.0530% (0.17 0.02 1.83) = 0.003% HA VAL 70 - HN ALA 34 8.46 +/- 0.46 0.428% * 0.2065% (0.68 0.02 0.02) = 0.001% HA SER 48 - HN LEU 80 9.15 +/- 0.76 0.304% * 0.1515% (0.50 0.02 0.02) = 0.001% HA VAL 18 - HN ALA 34 11.77 +/- 0.46 0.056% * 0.2251% (0.74 0.02 0.02) = 0.000% HA ALA 88 - HN LEU 80 10.28 +/- 0.49 0.127% * 0.0888% (0.29 0.02 0.02) = 0.000% HA VAL 18 - HN LEU 80 15.70 +/- 0.55 0.010% * 0.2723% (0.89 0.02 0.02) = 0.000% HA GLU- 29 - HN LEU 80 16.97 +/- 0.48 0.006% * 0.2778% (0.91 0.02 0.02) = 0.000% HD2 PRO 52 - HN LEU 80 14.48 +/- 0.53 0.016% * 0.0444% (0.15 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 80 22.00 +/- 0.59 0.001% * 0.2879% (0.95 0.02 0.02) = 0.000% HB2 SER 82 - HN ALA 34 21.13 +/- 0.62 0.002% * 0.2135% (0.70 0.02 0.02) = 0.000% HA VAL 70 - HN LEU 80 22.29 +/- 0.24 0.001% * 0.2497% (0.82 0.02 0.02) = 0.000% HA GLN 32 - HN LEU 80 20.35 +/- 0.62 0.002% * 0.0800% (0.26 0.02 0.02) = 0.000% HA GLN 116 - HN ALA 34 24.06 +/- 0.45 0.001% * 0.2065% (0.68 0.02 0.02) = 0.000% HA GLN 116 - HN LEU 80 24.89 +/- 0.51 0.001% * 0.2497% (0.82 0.02 0.02) = 0.000% HA SER 48 - HN ALA 34 25.31 +/- 0.59 0.001% * 0.1252% (0.41 0.02 0.02) = 0.000% HB2 SER 37 - HN LEU 80 24.69 +/- 0.80 0.001% * 0.0641% (0.21 0.02 0.02) = 0.000% HA ALA 88 - HN ALA 34 26.44 +/- 0.85 0.000% * 0.0735% (0.24 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 34 27.31 +/- 0.65 0.000% * 0.0367% (0.12 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 1322 (8.28, 8.08, 121.56 ppm): 8 chemical-shift based assignments, quality = 0.334, support = 0.0198, residual support = 0.411: HN GLN 30 - HN ALA 34 6.31 +/- 0.47 72.021% * 3.3143% (0.17 1.00 0.02 0.77) = 51.888% kept HN GLU- 29 - HN ALA 34 8.34 +/- 0.47 13.445% * 11.4785% (0.61 1.00 0.02 0.02) = 33.547% kept HN ASP- 86 - HN LEU 80 8.60 +/- 0.48 12.643% * 3.7738% (0.20 1.00 0.02 0.02) = 10.371% kept HN VAL 18 - HN ALA 34 14.30 +/- 0.50 0.557% * 13.7422% (0.72 1.00 0.02 0.02) = 1.664% kept HN GLU- 29 - HN LEU 80 14.19 +/- 0.49 0.605% * 10.2810% (0.54 1.00 0.02 0.02) = 1.352% kept HN VAL 18 - HN LEU 80 16.82 +/- 0.51 0.215% * 12.3085% (0.65 1.00 0.02 0.02) = 0.574% HN GLN 30 - HN LEU 80 14.73 +/- 0.52 0.483% * 2.9685% (0.16 1.00 0.02 0.02) = 0.312% T HN ASP- 86 - HN ALA 34 23.11 +/- 0.75 0.032% * 42.1332% (0.22 10.00 0.02 0.02) = 0.292% Distance limit 3.67 A violated in 20 structures by 2.30 A, eliminated. Peak unassigned. Peak 1323 (8.28, 8.09, 121.65 ppm): 8 chemical-shift based assignments, quality = 0.243, support = 0.0199, residual support = 0.375: HN GLN 30 - HN ALA 34 6.31 +/- 0.47 72.021% * 2.6057% (0.11 1.00 0.02 0.77) = 47.150% kept HN GLU- 29 - HN ALA 34 8.34 +/- 0.47 13.445% * 10.1298% (0.41 1.00 0.02 0.02) = 34.219% kept HN ASP- 86 - HN LEU 80 8.60 +/- 0.48 12.643% * 4.0782% (0.17 1.00 0.02 0.02) = 12.954% kept HN VAL 18 - HN ALA 34 14.30 +/- 0.50 0.557% * 15.4172% (0.63 1.00 0.02 0.02) = 2.157% kept HN GLU- 29 - HN LEU 80 14.19 +/- 0.49 0.605% * 12.2517% (0.50 1.00 0.02 0.02) = 1.862% kept HN VAL 18 - HN LEU 80 16.82 +/- 0.51 0.215% * 18.6466% (0.76 1.00 0.02 0.02) = 1.006% kept HN GLN 30 - HN LEU 80 14.73 +/- 0.52 0.483% * 3.1515% (0.13 1.00 0.02 0.02) = 0.382% T HN ASP- 86 - HN ALA 34 23.11 +/- 0.75 0.032% * 33.7193% (0.14 10.00 0.02 0.02) = 0.270% Distance limit 3.64 A violated in 20 structures by 2.33 A, eliminated. Peak unassigned. Peak 1325 (8.38, 8.09, 121.65 ppm): 8 chemical-shift based assignments, quality = 0.537, support = 3.82, residual support = 18.0: T HN ASN 35 - HN ALA 34 2.52 +/- 0.07 99.994% * 98.3004% (0.54 10.00 3.82 17.97) = 100.000% kept T HN ASN 35 - HN LEU 80 21.17 +/- 0.51 0.000% * 1.1889% (0.65 10.00 0.02 0.02) = 0.000% HN ALA 12 - HN ALA 34 16.68 +/- 2.40 0.002% * 0.1428% (0.78 1.00 0.02 0.02) = 0.000% HN PHE 97 - HN ALA 34 14.19 +/- 0.41 0.003% * 0.0442% (0.24 1.00 0.02 0.02) = 0.000% HN PHE 97 - HN LEU 80 18.53 +/- 0.56 0.001% * 0.0534% (0.29 1.00 0.02 0.02) = 0.000% HN LEU 115 - HN LEU 80 22.57 +/- 0.44 0.000% * 0.0534% (0.29 1.00 0.02 0.02) = 0.000% HN ALA 12 - HN LEU 80 29.08 +/- 2.41 0.000% * 0.1727% (0.94 1.00 0.02 0.02) = 0.000% HN LEU 115 - HN ALA 34 24.42 +/- 0.43 0.000% * 0.0442% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1326 (7.29, 8.09, 121.65 ppm): 8 chemical-shift based assignments, quality = 0.938, support = 4.9, residual support = 32.3: HN LYS+ 81 - HN LEU 80 3.89 +/- 0.16 98.815% * 98.5816% (0.94 4.90 32.28) = 99.999% kept HE3 TRP 27 - HN LEU 80 9.16 +/- 1.05 0.764% * 0.0627% (0.15 0.02 0.65) = 0.000% QD PHE 60 - HN LEU 80 13.19 +/- 0.63 0.069% * 0.3644% (0.85 0.02 0.02) = 0.000% HE3 TRP 27 - HN ALA 34 10.67 +/- 0.77 0.286% * 0.0518% (0.12 0.02 0.02) = 0.000% QD PHE 60 - HN ALA 34 14.07 +/- 0.59 0.047% * 0.3013% (0.70 0.02 0.02) = 0.000% HN LYS+ 66 - HN ALA 34 17.26 +/- 0.59 0.013% * 0.1381% (0.32 0.02 0.02) = 0.000% HN LYS+ 81 - HN ALA 34 22.10 +/- 0.48 0.003% * 0.3330% (0.78 0.02 0.02) = 0.000% HN LYS+ 66 - HN LEU 80 23.01 +/- 0.47 0.002% * 0.1670% (0.39 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.04 A, kept. Peaks: selected : 1103 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 47 with multiple assignment possibilities : 925 with given assignment possibilities : 0 with unique volume contribution : 686 with multiple volume contributions : 286 eliminated by violation filter : 53 Peaks: selected : 1103 without assignment : 66 with assignment : 1037 with unique assignment : 774 with multiple assignment : 263 with reference assignment : 129 with identical reference assignment : 110 with compatible reference assignment : 19 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 908 Atoms with eliminated volume contribution > 2.5: HN ALA 34 2.6 HN ASP- 62 2.7 HN THR 94 3.0 Peak 1 (4.29, 4.29, 56.56 ppm): 2 diagonal assignments: * HA MET 11 - HA MET 11 (1.00) kept HA GLU- 14 - HA GLU- 14 (0.16) kept Peak 4 (2.08, 4.29, 56.56 ppm): 16 chemical-shift based assignments, quality = 0.521, support = 3.18, residual support = 47.8: O T HB2 GLU- 14 - HA GLU- 14 2.67 +/- 0.16 90.046% * 27.7351% (0.39 10.00 2.96 49.15) = 78.703% kept * O T HG2 MET 11 - HA MET 11 3.97 +/- 0.25 9.538% * 70.8328% (1.00 10.00 4.00 42.79) = 21.290% kept T HB2 GLU- 14 - HA MET 11 10.34 +/- 2.14 0.324% * 0.7068% (1.00 10.00 0.02 0.02) = 0.007% T HG2 MET 11 - HA GLU- 14 10.07 +/- 1.06 0.046% * 0.2780% (0.39 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA GLU- 14 10.51 +/- 2.29 0.043% * 0.0077% (0.11 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA MET 11 16.58 +/- 2.61 0.002% * 0.0197% (0.28 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA GLU- 14 23.58 +/- 0.89 0.000% * 0.0272% (0.38 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA GLU- 14 26.96 +/- 1.13 0.000% * 0.0487% (0.07 10.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA MET 11 32.59 +/- 1.48 0.000% * 0.0694% (0.98 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA MET 11 36.11 +/- 1.58 0.000% * 0.1241% (0.18 10.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA GLU- 14 30.07 +/- 1.81 0.000% * 0.0272% (0.38 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA GLU- 14 25.94 +/- 1.33 0.000% * 0.0114% (0.16 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA MET 11 38.60 +/- 2.56 0.000% * 0.0694% (0.98 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA MET 11 34.19 +/- 2.18 0.000% * 0.0291% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA GLU- 14 28.79 +/- 1.16 0.000% * 0.0038% (0.05 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA MET 11 35.96 +/- 2.06 0.000% * 0.0096% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 5 (1.92, 4.29, 56.56 ppm): 14 chemical-shift based assignments, quality = 0.669, support = 3.45, residual support = 46.1: O T HB3 GLU- 14 - HA GLU- 14 2.95 +/- 0.17 74.864% * 26.7596% (0.37 10.00 2.96 49.15) = 52.690% kept * O T HG3 MET 11 - HA MET 11 3.60 +/- 0.34 24.952% * 72.0852% (1.00 10.00 4.00 42.79) = 47.307% kept T HB3 GLU- 14 - HA MET 11 10.13 +/- 1.72 0.119% * 0.6819% (0.95 10.00 0.02 0.02) = 0.002% T HG3 MET 11 - HA GLU- 14 10.12 +/- 0.63 0.052% * 0.2829% (0.39 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLU- 14 14.03 +/- 1.16 0.007% * 0.0050% (0.07 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA MET 11 18.56 +/- 2.83 0.002% * 0.0126% (0.18 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HA GLU- 14 16.96 +/- 1.20 0.002% * 0.0087% (0.12 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HA MET 11 21.78 +/- 2.02 0.001% * 0.0222% (0.31 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA GLU- 14 22.92 +/- 0.87 0.000% * 0.0194% (0.27 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLU- 14 21.81 +/- 0.95 0.000% * 0.0127% (0.18 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA MET 11 29.32 +/- 1.92 0.000% * 0.0495% (0.69 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA MET 11 30.95 +/- 1.52 0.000% * 0.0323% (0.45 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 14 30.02 +/- 1.42 0.000% * 0.0079% (0.11 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA MET 11 37.70 +/- 2.21 0.000% * 0.0200% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 6 (4.29, 2.08, 30.22 ppm): 36 chemical-shift based assignments, quality = 0.5, support = 3.37, residual support = 46.0: O T HA GLU- 14 - HB2 GLU- 14 2.67 +/- 0.16 84.711% * 12.3444% (0.15 10.00 2.96 49.15) = 58.298% kept * O T HA MET 11 - HG2 MET 11 3.97 +/- 0.25 8.990% * 80.1835% (1.00 10.00 4.00 42.79) = 40.186% kept HA ALA 12 - HG2 MET 11 4.57 +/- 0.63 4.505% * 6.0110% (0.53 1.00 2.85 12.27) = 1.510% kept T HA MET 11 - HB2 GLU- 14 10.34 +/- 2.14 0.290% * 0.3003% (0.37 10.00 0.02 0.02) = 0.005% T HA GLU- 14 - HG2 MET 11 10.07 +/- 1.06 0.043% * 0.3296% (0.41 10.00 0.02 0.02) = 0.001% HA ALA 12 - HB2 GLU- 14 7.25 +/- 1.16 0.448% * 0.0158% (0.20 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 ARG+ 54 6.21 +/- 0.75 0.809% * 0.0029% (0.04 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB2 ARG+ 54 7.46 +/- 0.24 0.191% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% HA THR 39 - HG2 MET 11 20.17 +/- 3.56 0.001% * 0.0390% (0.49 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 GLU- 14 16.73 +/- 1.28 0.002% * 0.0146% (0.18 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 ARG+ 54 14.81 +/- 0.76 0.003% * 0.0077% (0.10 1.00 0.02 0.02) = 0.000% HB THR 77 - HB2 ARG+ 54 15.63 +/- 1.20 0.002% * 0.0076% (0.09 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLU- 14 20.17 +/- 1.31 0.001% * 0.0300% (0.37 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB2 GLU- 14 22.01 +/- 1.75 0.000% * 0.0170% (0.21 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HG2 MET 11 28.75 +/- 2.36 0.000% * 0.0800% (1.00 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLU- 14 23.94 +/- 1.13 0.000% * 0.0277% (0.35 1.00 0.02 0.02) = 0.000% HA ILE 103 - HG2 MET 11 29.77 +/- 3.27 0.000% * 0.0740% (0.92 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB2 ARG+ 54 18.03 +/- 1.11 0.001% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HB THR 77 - HB2 GLU- 14 26.47 +/- 1.69 0.000% * 0.0294% (0.37 1.00 0.02 0.02) = 0.000% T HA GLU- 14 - HB2 ARG+ 54 26.96 +/- 1.13 0.000% * 0.0319% (0.04 10.00 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLU- 14 20.28 +/- 1.84 0.001% * 0.0046% (0.06 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HG2 MET 11 30.75 +/- 3.14 0.000% * 0.0454% (0.57 1.00 0.02 0.02) = 0.000% HB THR 77 - HG2 MET 11 35.34 +/- 2.72 0.000% * 0.0786% (0.98 1.00 0.02 0.02) = 0.000% HA SER 85 - HB2 ARG+ 54 23.60 +/- 1.06 0.000% * 0.0076% (0.09 1.00 0.02 0.02) = 0.000% T HA MET 11 - HB2 ARG+ 54 36.11 +/- 1.58 0.000% * 0.0775% (0.10 10.00 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 14 31.73 +/- 1.87 0.000% * 0.0294% (0.37 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 ARG+ 54 25.28 +/- 0.45 0.000% * 0.0072% (0.09 1.00 0.02 0.02) = 0.000% HA SER 85 - HG2 MET 11 39.79 +/- 3.34 0.000% * 0.0786% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 57 - HG2 MET 11 29.54 +/- 1.96 0.000% * 0.0124% (0.15 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLU- 14 29.88 +/- 1.72 0.000% * 0.0113% (0.14 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 GLU- 14 31.65 +/- 2.15 0.000% * 0.0146% (0.18 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HG2 MET 11 39.06 +/- 3.71 0.000% * 0.0390% (0.49 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 ARG+ 54 26.46 +/- 1.15 0.000% * 0.0038% (0.05 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HG2 MET 11 39.29 +/- 2.04 0.000% * 0.0301% (0.38 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 ARG+ 54 29.39 +/- 0.60 0.000% * 0.0038% (0.05 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 ARG+ 54 32.78 +/- 1.40 0.000% * 0.0041% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 7 (2.29, 2.08, 30.22 ppm): 33 chemical-shift based assignments, quality = 0.875, support = 3.31, residual support = 43.8: * O T QB MET 11 - HG2 MET 11 2.28 +/- 0.14 52.573% * 80.4450% (1.00 10.00 3.31 42.79) = 84.076% kept O T QG GLU- 14 - HB2 GLU- 14 2.32 +/- 0.14 46.958% * 17.0553% (0.21 10.00 3.29 49.15) = 15.921% kept T QG GLU- 15 - HB2 GLU- 14 5.43 +/- 0.52 0.358% * 0.2188% (0.27 10.00 0.02 1.17) = 0.002% T QB MET 11 - HB2 GLU- 14 9.69 +/- 1.60 0.063% * 0.3012% (0.37 10.00 0.02 0.02) = 0.000% T QG GLU- 14 - HG2 MET 11 9.17 +/- 1.26 0.025% * 0.4554% (0.57 10.00 0.02 0.02) = 0.000% T QG GLU- 15 - HG2 MET 11 11.27 +/- 1.81 0.012% * 0.5842% (0.73 10.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG2 MET 11 17.75 +/- 4.31 0.002% * 0.3019% (0.38 10.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HB2 GLU- 14 16.59 +/- 2.18 0.000% * 0.1131% (0.14 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 GLU- 14 12.37 +/- 1.41 0.003% * 0.0147% (0.18 1.00 0.02 0.02) = 0.000% T HG12 ILE 119 - HB2 ARG+ 54 14.83 +/- 0.41 0.001% * 0.0120% (0.01 10.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 ARG+ 54 13.82 +/- 0.57 0.001% * 0.0047% (0.06 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG2 MET 11 20.95 +/- 2.49 0.000% * 0.0392% (0.49 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 GLU- 14 17.85 +/- 1.33 0.000% * 0.0183% (0.23 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HB2 ARG+ 54 13.41 +/- 1.13 0.002% * 0.0029% (0.04 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HB2 ARG+ 54 13.50 +/- 0.95 0.001% * 0.0024% (0.03 1.00 0.02 0.02) = 0.000% T QG GLU- 15 - HB2 ARG+ 54 23.09 +/- 1.14 0.000% * 0.0565% (0.07 10.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 ARG+ 54 15.84 +/- 1.42 0.001% * 0.0032% (0.04 1.00 0.02 0.02) = 0.000% T QG GLU- 14 - HB2 ARG+ 54 24.25 +/- 1.39 0.000% * 0.0440% (0.05 10.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG2 MET 11 26.74 +/- 2.16 0.000% * 0.0488% (0.61 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HB2 GLU- 14 20.42 +/- 1.75 0.000% * 0.0075% (0.09 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 ARG+ 54 17.97 +/- 0.59 0.000% * 0.0038% (0.05 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HB2 ARG+ 54 16.64 +/- 1.15 0.000% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% T QB MET 11 - HB2 ARG+ 54 32.42 +/- 1.33 0.000% * 0.0778% (0.10 10.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 MET 11 29.37 +/- 2.92 0.000% * 0.0201% (0.25 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HB2 GLU- 14 25.04 +/- 1.53 0.000% * 0.0093% (0.12 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 GLU- 14 22.92 +/- 1.54 0.000% * 0.0046% (0.06 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 GLU- 14 27.87 +/- 1.70 0.000% * 0.0124% (0.15 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG2 MET 11 32.08 +/- 2.50 0.000% * 0.0248% (0.31 1.00 0.02 0.02) = 0.000% QG GLN 90 - HG2 MET 11 35.72 +/- 2.52 0.000% * 0.0331% (0.41 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HG2 MET 11 30.50 +/- 2.46 0.000% * 0.0124% (0.15 1.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HB2 ARG+ 54 35.08 +/- 0.90 0.000% * 0.0292% (0.04 10.00 0.02 0.02) = 0.000% HG2 MET 92 - HB2 GLU- 14 30.29 +/- 1.36 0.000% * 0.0113% (0.14 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG2 MET 11 39.36 +/- 2.39 0.000% * 0.0302% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 9 (2.08, 2.08, 30.22 ppm): 3 diagonal assignments: * HG2 MET 11 - HG2 MET 11 (1.00) kept HB2 GLU- 14 - HB2 GLU- 14 (0.37) kept HB2 ARG+ 54 - HB2 ARG+ 54 (0.02) kept Peak 10 (1.92, 2.08, 30.22 ppm): 21 chemical-shift based assignments, quality = 0.831, support = 3.74, residual support = 44.4: * O T HG3 MET 11 - HG2 MET 11 1.75 +/- 0.00 49.995% * 72.5786% (1.00 10.00 4.00 42.79) = 73.842% kept O T HB3 GLU- 14 - HB2 GLU- 14 1.75 +/- 0.00 49.996% * 25.7103% (0.35 10.00 3.00 49.15) = 26.158% kept T HB3 GLU- 14 - HG2 MET 11 10.66 +/- 1.33 0.001% * 0.6866% (0.95 10.00 0.02 0.02) = 0.000% T HG3 MET 11 - HB2 GLU- 14 10.61 +/- 1.65 0.002% * 0.2718% (0.37 10.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 ARG+ 54 8.66 +/- 0.70 0.004% * 0.0031% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 GLU- 14 12.91 +/- 1.67 0.000% * 0.0048% (0.07 1.00 0.02 0.02) = 0.000% T HB3 PRO 58 - HB2 GLU- 14 21.87 +/- 1.78 0.000% * 0.1219% (0.17 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 MET 11 19.63 +/- 3.23 0.000% * 0.0127% (0.18 1.00 0.02 0.02) = 0.000% T HB3 PRO 58 - HG2 MET 11 30.46 +/- 2.09 0.000% * 0.3254% (0.45 10.00 0.02 0.02) = 0.000% HB2 LEU 40 - HG2 MET 11 22.26 +/- 3.39 0.000% * 0.0224% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HB2 GLU- 14 17.28 +/- 1.12 0.000% * 0.0084% (0.12 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 ARG+ 54 14.18 +/- 0.79 0.000% * 0.0020% (0.03 1.00 0.02 0.02) = 0.000% T HB3 GLU- 14 - HB2 ARG+ 54 26.75 +/- 1.82 0.000% * 0.0664% (0.09 10.00 0.02 0.02) = 0.000% HB3 MET 96 - HB2 GLU- 14 22.28 +/- 1.15 0.000% * 0.0187% (0.26 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HB2 ARG+ 54 19.35 +/- 0.68 0.000% * 0.0048% (0.07 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HG2 MET 11 29.89 +/- 2.63 0.000% * 0.0499% (0.69 1.00 0.02 0.02) = 0.000% T HB3 GLN 30 - HB2 ARG+ 54 24.86 +/- 0.78 0.000% * 0.0123% (0.02 10.00 0.02 0.02) = 0.000% T HG3 MET 11 - HB2 ARG+ 54 35.93 +/- 1.50 0.000% * 0.0702% (0.10 10.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 GLU- 14 29.13 +/- 1.38 0.000% * 0.0076% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HB2 ARG+ 54 25.62 +/- 0.63 0.000% * 0.0022% (0.03 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 MET 11 38.01 +/- 2.54 0.000% * 0.0202% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 11 (4.29, 1.92, 30.22 ppm): 24 chemical-shift based assignments, quality = 0.736, support = 3.67, residual support = 44.0: * O T HA MET 11 - HG3 MET 11 3.60 +/- 0.34 22.412% * 80.7917% (1.00 10.00 4.00 42.79) = 68.052% kept O T HA GLU- 14 - HB3 GLU- 14 2.95 +/- 0.17 66.818% * 11.7921% (0.15 10.00 2.96 49.15) = 29.613% kept HA ALA 12 - HG3 MET 11 4.25 +/- 0.57 10.121% * 6.1307% (0.53 1.00 2.88 12.27) = 2.332% kept T HA MET 11 - HB3 GLU- 14 10.13 +/- 1.72 0.108% * 0.2868% (0.36 10.00 0.02 0.02) = 0.001% T HA GLU- 14 - HG3 MET 11 10.12 +/- 0.63 0.046% * 0.3321% (0.41 10.00 0.02 0.02) = 0.001% HA ALA 12 - HB3 GLU- 14 7.21 +/- 1.10 0.488% * 0.0151% (0.19 1.00 0.02 0.02) = 0.000% HA THR 39 - HG3 MET 11 20.50 +/- 3.08 0.001% * 0.0393% (0.49 1.00 0.02 0.02) = 0.000% HA THR 39 - HB3 GLU- 14 16.27 +/- 1.56 0.003% * 0.0140% (0.17 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB3 GLU- 14 20.09 +/- 1.32 0.001% * 0.0286% (0.35 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HG3 MET 11 28.87 +/- 2.23 0.000% * 0.0806% (1.00 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 GLU- 14 23.61 +/- 1.35 0.000% * 0.0265% (0.33 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB3 GLU- 14 22.00 +/- 1.75 0.000% * 0.0162% (0.20 1.00 0.02 0.02) = 0.000% HA ILE 103 - HG3 MET 11 30.04 +/- 2.90 0.000% * 0.0746% (0.92 1.00 0.02 0.02) = 0.000% HB THR 77 - HB3 GLU- 14 26.44 +/- 1.67 0.000% * 0.0281% (0.35 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HG3 MET 11 30.48 +/- 3.44 0.000% * 0.0457% (0.57 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB3 GLU- 14 20.47 +/- 1.76 0.001% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HB THR 77 - HG3 MET 11 35.23 +/- 2.94 0.000% * 0.0792% (0.98 1.00 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 14 31.58 +/- 1.73 0.000% * 0.0281% (0.35 1.00 0.02 0.02) = 0.000% HA SER 85 - HG3 MET 11 39.56 +/- 3.58 0.000% * 0.0792% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 57 - HG3 MET 11 29.74 +/- 1.60 0.000% * 0.0125% (0.15 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB3 GLU- 14 31.39 +/- 1.90 0.000% * 0.0140% (0.17 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 GLU- 14 30.09 +/- 1.78 0.000% * 0.0108% (0.13 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HG3 MET 11 38.83 +/- 3.88 0.000% * 0.0393% (0.49 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HG3 MET 11 39.37 +/- 2.09 0.000% * 0.0303% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 12 (2.29, 1.92, 30.22 ppm): 22 chemical-shift based assignments, quality = 0.843, support = 3.29, residual support = 43.4: * O T QB MET 11 - HG3 MET 11 2.48 +/- 0.12 45.344% * 67.3911% (1.00 10.00 3.31 42.79) = 80.291% kept O T QG GLU- 14 - HB3 GLU- 14 2.43 +/- 0.15 51.828% * 13.5457% (0.20 10.00 3.29 49.15) = 18.446% kept T QG GLU- 15 - HB3 GLU- 14 5.19 +/- 0.77 2.763% * 17.3737% (0.26 10.00 2.09 1.17) = 1.262% kept T QG GLU- 14 - HG3 MET 11 9.01 +/- 1.09 0.025% * 0.3815% (0.57 10.00 0.02 0.02) = 0.000% T QB MET 11 - HB3 GLU- 14 9.56 +/- 1.22 0.024% * 0.2393% (0.36 10.00 0.02 0.02) = 0.000% T QG GLU- 15 - HG3 MET 11 11.51 +/- 1.57 0.008% * 0.4894% (0.73 10.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG3 MET 11 17.75 +/- 4.06 0.002% * 0.2529% (0.38 10.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HB3 GLU- 14 15.93 +/- 2.11 0.001% * 0.0898% (0.13 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 GLU- 14 12.28 +/- 1.48 0.004% * 0.0116% (0.17 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB3 GLU- 14 17.83 +/- 1.27 0.000% * 0.0145% (0.22 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG3 MET 11 21.11 +/- 2.08 0.000% * 0.0328% (0.49 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG3 MET 11 26.85 +/- 2.01 0.000% * 0.0409% (0.61 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HB3 GLU- 14 20.40 +/- 1.74 0.000% * 0.0060% (0.09 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG3 MET 11 29.15 +/- 3.16 0.000% * 0.0168% (0.25 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HB3 GLU- 14 25.04 +/- 1.47 0.000% * 0.0074% (0.11 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 GLU- 14 23.01 +/- 1.55 0.000% * 0.0037% (0.05 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB3 GLU- 14 27.86 +/- 1.63 0.000% * 0.0098% (0.15 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG3 MET 11 32.38 +/- 2.20 0.000% * 0.0208% (0.31 1.00 0.02 0.02) = 0.000% QG GLN 90 - HG3 MET 11 35.60 +/- 2.75 0.000% * 0.0277% (0.41 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HG3 MET 11 30.93 +/- 1.83 0.000% * 0.0104% (0.15 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HB3 GLU- 14 30.31 +/- 1.53 0.000% * 0.0090% (0.13 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG3 MET 11 39.41 +/- 2.44 0.000% * 0.0253% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 14 (2.08, 1.92, 30.22 ppm): 16 chemical-shift based assignments, quality = 0.831, support = 3.74, residual support = 44.4: * O T HG2 MET 11 - HG3 MET 11 1.75 +/- 0.00 49.997% * 71.8618% (1.00 10.00 4.00 42.79) = 73.842% kept O T HB2 GLU- 14 - HB3 GLU- 14 1.75 +/- 0.00 49.998% * 25.4564% (0.35 10.00 3.00 49.15) = 26.158% kept T HB2 GLU- 14 - HG3 MET 11 10.61 +/- 1.65 0.002% * 0.7170% (1.00 10.00 0.02 0.02) = 0.000% T HG2 MET 11 - HB3 GLU- 14 10.66 +/- 1.33 0.001% * 0.2551% (0.36 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - HB3 GLU- 14 11.81 +/- 2.17 0.001% * 0.0071% (0.10 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HG3 MET 11 16.86 +/- 3.24 0.000% * 0.0200% (0.28 1.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HG3 MET 11 32.54 +/- 1.45 0.000% * 0.7044% (0.98 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HG3 MET 11 38.70 +/- 2.74 0.000% * 0.7044% (0.98 10.00 0.02 0.02) = 0.000% HG2 PRO 58 - HB3 GLU- 14 23.79 +/- 1.62 0.000% * 0.0250% (0.35 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HB3 GLU- 14 26.75 +/- 1.82 0.000% * 0.0447% (0.06 10.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HG3 MET 11 35.93 +/- 1.50 0.000% * 0.1259% (0.18 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB3 GLU- 14 25.30 +/- 2.05 0.000% * 0.0105% (0.15 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HB3 GLU- 14 29.46 +/- 2.53 0.000% * 0.0250% (0.35 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG3 MET 11 34.42 +/- 2.32 0.000% * 0.0295% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 108 - HB3 GLU- 14 28.16 +/- 1.62 0.000% * 0.0035% (0.05 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG3 MET 11 36.49 +/- 2.43 0.000% * 0.0097% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 15 (1.92, 1.92, 30.22 ppm): 2 diagonal assignments: * HG3 MET 11 - HG3 MET 11 (1.00) kept HB3 GLU- 14 - HB3 GLU- 14 (0.34) kept Peak 16 (4.29, 2.29, 36.10 ppm): 48 chemical-shift based assignments, quality = 0.908, support = 3.39, residual support = 43.3: * O T HA MET 11 - QB MET 11 2.25 +/- 0.08 51.847% * 78.5418% (1.00 10.00 3.38 42.79) = 89.395% kept O T HA GLU- 14 - QG GLU- 14 2.34 +/- 0.31 45.115% * 10.4787% (0.13 10.00 3.59 49.15) = 10.378% kept T HA GLU- 14 - QG GLU- 15 4.49 +/- 0.76 1.321% * 7.7845% (0.10 10.00 2.42 1.17) = 0.226% HA ALA 12 - QB MET 11 4.19 +/- 0.28 1.334% * 0.0413% (0.53 1.00 0.02 12.27) = 0.001% T HA MET 11 - QG GLU- 14 8.94 +/- 1.33 0.023% * 0.2549% (0.32 10.00 0.02 0.02) = 0.000% T HA GLU- 14 - QB MET 11 9.20 +/- 0.85 0.014% * 0.3229% (0.41 10.00 0.02 0.02) = 0.000% HA ALA 12 - QG GLU- 14 5.85 +/- 0.94 0.302% * 0.0134% (0.17 1.00 0.02 0.02) = 0.000% T HA MET 11 - QG GLU- 15 10.93 +/- 1.30 0.006% * 0.1894% (0.24 10.00 0.02 0.02) = 0.000% HA ALA 12 - QG GLU- 15 8.85 +/- 1.10 0.019% * 0.0100% (0.13 1.00 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 15 16.19 +/- 1.13 0.000% * 0.1889% (0.24 10.00 0.02 0.02) = 0.000% HA THR 39 - QG GLU- 15 10.72 +/- 1.47 0.007% * 0.0092% (0.12 1.00 0.02 0.02) = 0.000% HA THR 39 - HG3 GLU- 36 10.19 +/- 1.49 0.009% * 0.0048% (0.06 1.00 0.02 0.15) = 0.000% T HA ASP- 44 - QG GLU- 14 19.10 +/- 1.48 0.000% * 0.2543% (0.32 10.00 0.02 0.02) = 0.000% HA THR 39 - QB MET 11 17.69 +/- 2.79 0.001% * 0.0382% (0.49 1.00 0.02 0.02) = 0.000% T HA ASP- 44 - QB MET 11 25.74 +/- 1.79 0.000% * 0.7837% (1.00 10.00 0.02 0.02) = 0.000% HA MET 11 - HG3 GLU- 36 16.07 +/- 3.42 0.001% * 0.0098% (0.12 1.00 0.02 0.02) = 0.000% T HA GLU- 79 - QB MET 11 27.54 +/- 2.61 0.000% * 0.4447% (0.57 10.00 0.02 0.02) = 0.000% HA THR 39 - QG GLU- 14 15.95 +/- 1.55 0.000% * 0.0124% (0.16 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 15 17.76 +/- 1.38 0.000% * 0.0175% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 12 - HG3 GLU- 36 17.13 +/- 2.97 0.000% * 0.0051% (0.07 1.00 0.02 0.02) = 0.000% HA ILE 103 - QB MET 11 26.38 +/- 2.52 0.000% * 0.0725% (0.92 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QG GLU- 14 20.34 +/- 1.71 0.000% * 0.0144% (0.18 1.00 0.02 0.02) = 0.000% HA ILE 103 - HG3 GLU- 36 18.38 +/- 0.65 0.000% * 0.0090% (0.12 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HG3 GLU- 36 16.91 +/- 1.91 0.000% * 0.0040% (0.05 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 14 22.56 +/- 1.50 0.000% * 0.0235% (0.30 1.00 0.02 0.02) = 0.000% T HA GLU- 79 - HG3 GLU- 36 27.11 +/- 1.16 0.000% * 0.0554% (0.07 10.00 0.02 0.02) = 0.000% HA GLU- 79 - QG GLU- 15 20.89 +/- 1.23 0.000% * 0.0107% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG GLU- 15 17.01 +/- 1.07 0.000% * 0.0029% (0.04 1.00 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 14 24.53 +/- 1.65 0.000% * 0.0250% (0.32 1.00 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 15 23.47 +/- 1.19 0.000% * 0.0186% (0.24 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG GLU- 14 18.89 +/- 1.45 0.000% * 0.0039% (0.05 1.00 0.02 0.02) = 0.000% HB THR 77 - QB MET 11 31.62 +/- 2.20 0.000% * 0.0770% (0.98 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HG3 GLU- 36 22.25 +/- 0.67 0.000% * 0.0098% (0.12 1.00 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 14 29.19 +/- 1.79 0.000% * 0.0250% (0.32 1.00 0.02 0.02) = 0.000% HA SER 85 - QB MET 11 35.42 +/- 2.73 0.000% * 0.0770% (0.98 1.00 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 15 28.48 +/- 1.57 0.000% * 0.0186% (0.24 1.00 0.02 0.02) = 0.000% HA ALA 57 - QB MET 11 26.76 +/- 1.44 0.000% * 0.0121% (0.15 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QB MET 11 34.65 +/- 3.10 0.000% * 0.0382% (0.49 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG GLU- 14 27.36 +/- 1.64 0.000% * 0.0096% (0.12 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 14 29.17 +/- 1.89 0.000% * 0.0124% (0.16 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG GLU- 15 26.32 +/- 0.85 0.000% * 0.0071% (0.09 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 15 28.09 +/- 1.89 0.000% * 0.0092% (0.12 1.00 0.02 0.02) = 0.000% HB THR 77 - HG3 GLU- 36 29.23 +/- 0.71 0.000% * 0.0096% (0.12 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QB MET 11 35.45 +/- 1.61 0.000% * 0.0295% (0.38 1.00 0.02 0.02) = 0.000% HA SER 85 - HG3 GLU- 36 31.77 +/- 1.15 0.000% * 0.0096% (0.12 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HG3 GLU- 36 29.36 +/- 1.53 0.000% * 0.0048% (0.06 1.00 0.02 0.02) = 0.000% HA ALA 57 - HG3 GLU- 36 27.82 +/- 0.93 0.000% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HG3 GLU- 36 36.88 +/- 0.74 0.000% * 0.0037% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 17 (2.29, 2.29, 36.10 ppm): 4 diagonal assignments: * QB MET 11 - QB MET 11 (1.00) kept QG GLU- 14 - QG GLU- 14 (0.18) kept QG GLU- 15 - QG GLU- 15 (0.18) kept HG3 GLU- 36 - HG3 GLU- 36 (0.05) kept Peak 19 (2.08, 2.29, 36.10 ppm): 32 chemical-shift based assignments, quality = 0.848, support = 3.31, residual support = 44.2: * O T HG2 MET 11 - QB MET 11 2.28 +/- 0.14 52.298% * 73.8446% (1.00 10.00 3.31 42.79) = 77.531% kept O T HB2 GLU- 14 - QG GLU- 14 2.32 +/- 0.14 46.803% * 23.9110% (0.32 10.00 3.29 49.15) = 22.467% kept T HB2 GLU- 14 - QG GLU- 15 5.43 +/- 0.52 0.357% * 0.1776% (0.24 10.00 0.02 1.17) = 0.001% T HB2 GLU- 14 - QB MET 11 9.69 +/- 1.60 0.062% * 0.7368% (1.00 10.00 0.02 0.02) = 0.001% T HG2 MET 11 - QG GLU- 14 9.17 +/- 1.26 0.025% * 0.2396% (0.32 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - QG GLU- 15 6.47 +/- 1.68 0.433% * 0.0049% (0.07 1.00 0.02 0.02) = 0.000% T HG2 MET 11 - QG GLU- 15 11.27 +/- 1.81 0.011% * 0.1780% (0.24 10.00 0.02 0.02) = 0.000% T HG2 MET 11 - HG3 GLU- 36 17.75 +/- 4.31 0.002% * 0.0920% (0.12 10.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HG3 GLU- 36 16.59 +/- 2.18 0.000% * 0.0918% (0.12 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - QG GLU- 14 11.22 +/- 1.99 0.005% * 0.0067% (0.09 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - QB MET 11 14.85 +/- 2.95 0.001% * 0.0205% (0.28 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - QG GLU- 15 19.28 +/- 0.91 0.000% * 0.0175% (0.24 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - QG GLU- 14 21.73 +/- 1.32 0.000% * 0.0235% (0.32 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - QG GLU- 14 24.25 +/- 1.39 0.000% * 0.0420% (0.06 10.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - QG GLU- 15 23.09 +/- 1.14 0.000% * 0.0312% (0.04 10.00 0.02 0.02) = 0.000% HG2 PRO 58 - QB MET 11 29.23 +/- 1.51 0.000% * 0.0724% (0.98 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - QB MET 11 32.42 +/- 1.33 0.000% * 0.1293% (0.18 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - HG3 GLU- 36 17.73 +/- 2.00 0.000% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HG3 GLU- 36 31.21 +/- 1.15 0.000% * 0.0902% (0.12 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - QG GLU- 15 21.25 +/- 1.21 0.000% * 0.0073% (0.10 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - QG GLU- 14 27.03 +/- 2.29 0.000% * 0.0235% (0.32 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - QG GLU- 15 25.26 +/- 1.13 0.000% * 0.0175% (0.24 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - QG GLU- 14 23.46 +/- 1.79 0.000% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HG3 GLU- 36 34.35 +/- 1.55 0.000% * 0.0902% (0.12 10.00 0.02 0.02) = 0.000% HG3 PRO 52 - QB MET 11 34.74 +/- 2.22 0.000% * 0.0724% (0.98 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - QB MET 11 30.85 +/- 1.83 0.000% * 0.0304% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 108 - QG GLU- 15 22.77 +/- 1.10 0.000% * 0.0024% (0.03 1.00 0.02 0.02) = 0.000% HB VAL 108 - QG GLU- 14 26.34 +/- 1.57 0.000% * 0.0032% (0.04 1.00 0.02 0.02) = 0.000% HB VAL 108 - QB MET 11 32.46 +/- 2.04 0.000% * 0.0100% (0.14 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HG3 GLU- 36 35.08 +/- 0.90 0.000% * 0.0161% (0.02 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG3 GLU- 36 29.57 +/- 1.04 0.000% * 0.0038% (0.05 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG3 GLU- 36 27.91 +/- 0.67 0.000% * 0.0012% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 20 (1.92, 2.29, 36.10 ppm): 28 chemical-shift based assignments, quality = 0.814, support = 3.29, residual support = 44.0: * O T HG3 MET 11 - QB MET 11 2.48 +/- 0.12 45.331% * 64.2177% (1.00 10.00 3.31 42.79) = 73.271% kept O T HB3 GLU- 14 - QG GLU- 14 2.43 +/- 0.15 51.814% * 19.7139% (0.31 10.00 3.29 49.15) = 25.710% kept T HB3 GLU- 14 - QG GLU- 15 5.19 +/- 0.77 2.763% * 14.6452% (0.23 10.00 2.09 1.17) = 1.018% kept T HB3 GLU- 14 - QB MET 11 9.56 +/- 1.22 0.024% * 0.6075% (0.95 10.00 0.02 0.02) = 0.000% T HG3 MET 11 - QG GLU- 14 9.01 +/- 1.09 0.025% * 0.2084% (0.32 10.00 0.02 0.02) = 0.000% T HG3 MET 11 - QG GLU- 15 11.51 +/- 1.57 0.008% * 0.1548% (0.24 10.00 0.02 0.02) = 0.000% T HG3 MET 11 - HG3 GLU- 36 17.75 +/- 4.06 0.002% * 0.0800% (0.12 10.00 0.02 0.02) = 0.000% T HB3 GLU- 14 - HG3 GLU- 36 15.93 +/- 2.11 0.001% * 0.0757% (0.12 10.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 15 11.01 +/- 1.46 0.009% * 0.0048% (0.07 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG GLU- 15 10.64 +/- 1.63 0.012% * 0.0027% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG GLU- 14 12.62 +/- 1.63 0.004% * 0.0036% (0.06 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QB MET 11 17.23 +/- 2.61 0.001% * 0.0112% (0.18 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QB MET 11 19.75 +/- 2.56 0.000% * 0.0198% (0.31 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 GLU- 36 11.56 +/- 0.43 0.004% * 0.0014% (0.02 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 15 17.44 +/- 1.30 0.000% * 0.0106% (0.17 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 14 16.51 +/- 1.35 0.001% * 0.0064% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HG3 GLU- 36 14.21 +/- 1.18 0.001% * 0.0025% (0.04 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 15 17.97 +/- 0.87 0.000% * 0.0069% (0.11 1.00 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 15 24.71 +/- 1.37 0.000% * 0.0430% (0.07 10.00 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 14 21.06 +/- 1.41 0.000% * 0.0143% (0.22 1.00 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 14 27.01 +/- 1.89 0.000% * 0.0579% (0.09 10.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 14 20.16 +/- 1.36 0.000% * 0.0093% (0.15 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QB MET 11 26.61 +/- 2.01 0.000% * 0.0441% (0.69 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HG3 GLU- 36 20.51 +/- 0.72 0.000% * 0.0055% (0.09 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QB MET 11 27.72 +/- 1.52 0.000% * 0.0288% (0.45 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QB MET 11 34.04 +/- 2.08 0.000% * 0.0179% (0.28 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG3 GLU- 36 30.70 +/- 1.26 0.000% * 0.0036% (0.06 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 GLU- 36 30.93 +/- 1.53 0.000% * 0.0022% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 26 (4.31, 4.31, 53.06 ppm): 1 diagonal assignment: * HA ALA 12 - HA ALA 12 (0.75) kept Peak 27 (1.39, 4.31, 53.06 ppm): 13 chemical-shift based assignments, quality = 0.821, support = 2.0, residual support = 12.2: * O T QB ALA 12 - HA ALA 12 2.13 +/- 0.01 99.997% * 99.1918% (0.82 10.00 2.00 12.25) = 100.000% kept HG3 LYS+ 33 - HA ALA 12 14.62 +/- 2.64 0.002% * 0.0992% (0.82 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA ALA 12 18.89 +/- 1.64 0.000% * 0.0940% (0.78 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 12 19.46 +/- 1.90 0.000% * 0.0876% (0.72 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA ALA 12 21.13 +/- 1.20 0.000% * 0.0940% (0.78 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA ALA 12 21.24 +/- 1.93 0.000% * 0.0470% (0.39 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA ALA 12 22.98 +/- 1.66 0.000% * 0.0761% (0.63 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 12 29.88 +/- 1.99 0.000% * 0.0840% (0.69 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 12 27.96 +/- 2.65 0.000% * 0.0292% (0.24 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 12 31.31 +/- 1.45 0.000% * 0.0636% (0.53 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 12 31.15 +/- 2.45 0.000% * 0.0431% (0.36 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 12 36.27 +/- 1.00 0.000% * 0.0761% (0.63 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 12 31.72 +/- 1.76 0.000% * 0.0142% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 28 (4.31, 1.39, 19.22 ppm): 9 chemical-shift based assignments, quality = 0.82, support = 2.0, residual support = 12.2: * O T HA ALA 12 - QB ALA 12 2.13 +/- 0.01 96.938% * 95.8132% (0.82 10.00 2.00 12.25) = 99.892% kept HA MET 11 - QB ALA 12 3.95 +/- 0.33 2.650% * 3.7879% (0.24 1.00 2.75 12.27) = 0.108% HA GLU- 14 - QB ALA 12 5.59 +/- 0.70 0.412% * 0.1045% (0.89 1.00 0.02 0.02) = 0.000% HA LEU 104 - QB ALA 12 24.67 +/- 1.48 0.000% * 0.1045% (0.89 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QB ALA 12 21.51 +/- 1.77 0.000% * 0.0246% (0.21 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QB ALA 12 29.87 +/- 2.84 0.000% * 0.0991% (0.85 1.00 0.02 0.02) = 0.000% HB THR 77 - QB ALA 12 26.63 +/- 2.36 0.000% * 0.0193% (0.17 1.00 0.02 0.02) = 0.000% HA TRP 87 - QB ALA 12 30.80 +/- 2.71 0.000% * 0.0275% (0.24 1.00 0.02 0.02) = 0.000% HA SER 85 - QB ALA 12 30.34 +/- 2.67 0.000% * 0.0193% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 29 (1.39, 1.39, 19.22 ppm): 1 diagonal assignment: * QB ALA 12 - QB ALA 12 (0.89) kept Peak 30 (4.41, 4.41, 58.75 ppm): 3 diagonal assignments: * HA SER 13 - HA SER 13 (1.00) kept HA THR 46 - HA THR 46 (0.39) kept HA SER 37 - HA SER 37 (0.30) kept Peak 31 (3.86, 4.41, 58.75 ppm): 24 chemical-shift based assignments, quality = 0.944, support = 1.99, residual support = 9.8: * O T QB SER 13 - HA SER 13 2.40 +/- 0.13 79.751% * 64.1257% (1.00 10.00 1.93 7.81) = 88.680% kept O T HB3 SER 37 - HA SER 37 3.05 +/- 0.01 19.464% * 33.5377% (0.51 10.00 2.41 25.44) = 11.319% kept HB THR 39 - HA SER 37 5.92 +/- 1.07 0.639% * 0.0354% (0.53 1.00 0.02 2.49) = 0.000% T QB SER 13 - HA SER 37 12.52 +/- 3.38 0.044% * 0.3545% (0.53 10.00 0.02 0.02) = 0.000% T HB3 SER 37 - HA SER 13 12.82 +/- 2.60 0.012% * 0.6276% (0.95 10.00 0.02 0.02) = 0.000% HD3 PRO 52 - HA THR 46 8.37 +/- 0.50 0.048% * 0.0137% (0.21 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA THR 46 9.90 +/- 0.40 0.017% * 0.0380% (0.57 1.00 0.02 0.02) = 0.000% HB THR 39 - HA SER 13 14.55 +/- 1.83 0.002% * 0.0662% (1.00 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA SER 37 10.35 +/- 0.81 0.014% * 0.0099% (0.15 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA SER 13 13.44 +/- 2.27 0.005% * 0.0184% (0.28 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA THR 46 15.63 +/- 0.55 0.001% * 0.0348% (0.52 1.00 0.02 0.02) = 0.000% HB THR 118 - HA THR 46 14.76 +/- 0.35 0.002% * 0.0244% (0.37 1.00 0.02 0.02) = 0.000% T QB SER 13 - HA THR 46 24.16 +/- 1.16 0.000% * 0.4015% (0.61 10.00 0.02 0.02) = 0.000% T HB3 SER 37 - HA THR 46 23.82 +/- 0.37 0.000% * 0.3798% (0.57 10.00 0.02 0.02) = 0.000% HB THR 39 - HA THR 46 22.90 +/- 1.18 0.000% * 0.0401% (0.60 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA THR 46 19.83 +/- 0.73 0.000% * 0.0112% (0.17 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 37 23.35 +/- 0.48 0.000% * 0.0215% (0.32 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 13 29.03 +/- 2.48 0.000% * 0.0576% (0.87 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 13 26.68 +/- 0.90 0.000% * 0.0402% (0.61 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 37 27.34 +/- 0.81 0.000% * 0.0308% (0.46 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 13 32.94 +/- 1.78 0.000% * 0.0628% (0.95 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 37 30.49 +/- 1.08 0.000% * 0.0335% (0.51 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HA SER 13 33.76 +/- 1.24 0.000% * 0.0226% (0.34 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HA SER 37 34.54 +/- 0.65 0.000% * 0.0121% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 32 (4.41, 3.86, 64.22 ppm): 22 chemical-shift based assignments, quality = 0.944, support = 1.99, residual support = 9.88: * O T HA SER 13 - QB SER 13 2.40 +/- 0.13 79.724% * 63.0953% (1.00 10.00 1.93 7.81) = 88.213% kept O T HA SER 37 - HB3 SER 37 3.05 +/- 0.01 19.455% * 34.5448% (0.53 10.00 2.41 25.44) = 11.786% kept T HA SER 37 - QB SER 13 12.52 +/- 3.38 0.044% * 0.3696% (0.57 10.00 0.02 0.02) = 0.000% HA GLU- 15 - QB SER 13 6.84 +/- 0.76 0.217% * 0.0653% (1.00 1.00 0.02 0.02) = 0.000% T HA SER 13 - HB3 SER 37 12.82 +/- 2.60 0.012% * 0.6102% (0.93 10.00 0.02 0.02) = 0.000% HA ASN 35 - HB3 SER 37 5.88 +/- 0.23 0.389% * 0.0136% (0.21 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 SER 37 7.93 +/- 1.07 0.084% * 0.0577% (0.88 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB3 SER 37 10.84 +/- 2.15 0.031% * 0.0610% (0.93 1.00 0.02 0.02) = 0.000% HA GLN 17 - QB SER 13 11.20 +/- 1.05 0.009% * 0.0370% (0.57 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 SER 37 9.48 +/- 1.26 0.029% * 0.0083% (0.13 1.00 0.02 0.02) = 0.000% HA LEU 40 - QB SER 13 16.53 +/- 1.94 0.001% * 0.0618% (0.95 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB3 SER 37 14.60 +/- 1.27 0.002% * 0.0345% (0.53 1.00 0.02 0.02) = 0.000% T HA THR 46 - QB SER 13 24.16 +/- 1.16 0.000% * 0.4223% (0.65 10.00 0.02 0.02) = 0.000% T HA THR 46 - HB3 SER 37 23.82 +/- 0.37 0.000% * 0.3947% (0.60 10.00 0.02 0.02) = 0.000% HA ASN 35 - QB SER 13 16.59 +/- 3.02 0.002% * 0.0145% (0.22 1.00 0.02 0.02) = 0.000% HA PRO 58 - QB SER 13 20.66 +/- 1.46 0.000% * 0.0651% (1.00 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB3 SER 37 18.79 +/- 1.27 0.000% * 0.0208% (0.32 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 SER 37 23.12 +/- 0.65 0.000% * 0.0609% (0.93 1.00 0.02 0.02) = 0.000% HA LEU 123 - QB SER 13 20.08 +/- 1.24 0.000% * 0.0223% (0.34 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QB SER 13 18.26 +/- 1.94 0.001% * 0.0088% (0.14 1.00 0.02 0.02) = 0.000% HA ILE 56 - QB SER 13 24.38 +/- 1.28 0.000% * 0.0163% (0.25 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB3 SER 37 24.71 +/- 0.46 0.000% * 0.0152% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 33 (3.86, 3.86, 64.22 ppm): 2 diagonal assignments: * QB SER 13 - QB SER 13 (1.00) kept HB3 SER 37 - HB3 SER 37 (0.88) kept Peak 34 (4.31, 4.31, 56.62 ppm): 2 diagonal assignments: * HA GLU- 14 - HA GLU- 14 (1.00) kept HA MET 11 - HA MET 11 (0.16) kept Peak 35 (2.08, 4.31, 56.62 ppm): 16 chemical-shift based assignments, quality = 0.976, support = 3.0, residual support = 48.9: * O T HB2 GLU- 14 - HA GLU- 14 2.67 +/- 0.16 90.036% * 70.8449% (1.00 10.00 2.96 49.15) = 96.016% kept O T HG2 MET 11 - HA MET 11 3.97 +/- 0.25 9.536% * 27.7398% (0.39 10.00 4.00 42.79) = 3.982% kept T HB2 GLU- 14 - HA MET 11 10.34 +/- 2.14 0.324% * 0.2780% (0.39 10.00 0.02 0.02) = 0.001% T HG2 MET 11 - HA GLU- 14 10.07 +/- 1.06 0.046% * 0.7069% (1.00 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA GLU- 14 10.51 +/- 2.29 0.043% * 0.0219% (0.31 1.00 0.02 0.02) = 0.000% QB GLN 32 - HA GLU- 14 15.35 +/- 1.18 0.003% * 0.0109% (0.15 1.00 0.02 0.02) = 0.000% QB GLN 32 - HA MET 11 16.21 +/- 2.92 0.008% * 0.0043% (0.06 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA MET 11 16.58 +/- 2.61 0.002% * 0.0086% (0.12 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA GLU- 14 23.58 +/- 0.89 0.000% * 0.0702% (0.99 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA GLU- 14 26.96 +/- 1.13 0.000% * 0.1093% (0.15 10.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA GLU- 14 30.07 +/- 1.81 0.000% * 0.0702% (0.99 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA GLU- 14 25.94 +/- 1.33 0.000% * 0.0266% (0.38 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA MET 11 32.59 +/- 1.48 0.000% * 0.0276% (0.39 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA MET 11 36.11 +/- 1.58 0.000% * 0.0429% (0.06 10.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA MET 11 38.60 +/- 2.56 0.000% * 0.0276% (0.39 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA MET 11 34.19 +/- 2.18 0.000% * 0.0104% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 36 (2.27, 4.31, 56.62 ppm): 18 chemical-shift based assignments, quality = 0.844, support = 3.52, residual support = 46.8: * O T QG GLU- 14 - HA GLU- 14 2.34 +/- 0.31 45.871% * 45.0668% (1.00 10.00 3.59 49.15) = 77.895% kept O T QB MET 11 - HA MET 11 2.25 +/- 0.08 52.735% * 10.0127% (0.22 10.00 3.38 42.79) = 19.896% kept T QG GLU- 15 - HA GLU- 14 4.49 +/- 0.76 1.348% * 43.4925% (0.97 10.00 2.42 1.17) = 2.208% kept T QG GLU- 14 - HA MET 11 8.94 +/- 1.33 0.023% * 0.1769% (0.39 10.00 0.02 0.02) = 0.000% T QB MET 11 - HA GLU- 14 9.20 +/- 0.85 0.014% * 0.2551% (0.57 10.00 0.02 0.02) = 0.000% T QG GLU- 15 - HA MET 11 10.93 +/- 1.30 0.006% * 0.1707% (0.38 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA GLU- 14 12.76 +/- 1.09 0.002% * 0.0447% (0.99 1.00 0.02 0.02) = 0.000% T HB2 ASP- 44 - HA GLU- 14 18.53 +/- 0.82 0.000% * 0.4497% (1.00 10.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLU- 14 16.04 +/- 1.34 0.000% * 0.0139% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA MET 11 18.73 +/- 3.65 0.001% * 0.0055% (0.12 1.00 0.02 0.02) = 0.000% T HB2 ASP- 44 - HA MET 11 26.47 +/- 1.68 0.000% * 0.1765% (0.39 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA MET 11 20.68 +/- 1.89 0.000% * 0.0175% (0.39 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLU- 14 22.67 +/- 1.00 0.000% * 0.0310% (0.69 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA GLU- 14 29.00 +/- 1.11 0.000% * 0.0435% (0.97 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA MET 11 30.71 +/- 1.55 0.000% * 0.0121% (0.27 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 14 31.38 +/- 1.24 0.000% * 0.0100% (0.22 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA MET 11 35.32 +/- 2.46 0.000% * 0.0171% (0.38 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA MET 11 39.28 +/- 2.14 0.000% * 0.0039% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 38 (4.31, 2.08, 30.50 ppm): 30 chemical-shift based assignments, quality = 0.984, support = 2.97, residual support = 48.9: * O T HA GLU- 14 - HB2 GLU- 14 2.67 +/- 0.16 85.578% * 81.8270% (1.00 10.00 2.96 49.15) = 98.123% kept O T HA MET 11 - HG2 MET 11 3.97 +/- 0.25 9.075% * 12.5975% (0.15 10.00 4.00 42.79) = 1.602% kept HA ALA 12 - HG2 MET 11 4.57 +/- 0.63 4.549% * 4.2797% (0.37 1.00 2.85 12.27) = 0.273% T HA MET 11 - HB2 GLU- 14 10.34 +/- 2.14 0.294% * 0.3364% (0.41 10.00 0.02 0.02) = 0.001% HA ALA 12 - HB2 GLU- 14 7.25 +/- 1.16 0.453% * 0.0802% (0.98 1.00 0.02 0.02) = 0.001% T HA GLU- 14 - HG2 MET 11 10.07 +/- 1.06 0.043% * 0.3064% (0.37 10.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLU- 14 20.17 +/- 1.31 0.001% * 0.0307% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 ARG+ 54 14.81 +/- 0.76 0.003% * 0.0045% (0.06 1.00 0.02 0.02) = 0.000% T HA GLU- 14 - HB2 ARG+ 54 26.96 +/- 1.13 0.000% * 0.1203% (0.15 10.00 0.02 0.02) = 0.000% HB THR 77 - HB2 ARG+ 54 15.63 +/- 1.20 0.002% * 0.0037% (0.05 1.00 0.02 0.02) = 0.000% HA LEU 104 - HB2 GLU- 14 25.72 +/- 0.94 0.000% * 0.0655% (0.80 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLU- 14 23.94 +/- 1.13 0.000% * 0.0182% (0.22 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 GLU- 14 31.65 +/- 2.15 0.000% * 0.0811% (0.99 1.00 0.02 0.02) = 0.000% HB THR 77 - HB2 GLU- 14 26.47 +/- 1.69 0.000% * 0.0253% (0.31 1.00 0.02 0.02) = 0.000% HA LEU 104 - HG2 MET 11 31.10 +/- 3.31 0.000% * 0.0245% (0.30 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 ARG+ 54 26.46 +/- 1.15 0.000% * 0.0119% (0.15 1.00 0.02 0.02) = 0.000% HA LEU 104 - HB2 ARG+ 54 26.24 +/- 0.41 0.000% * 0.0096% (0.12 1.00 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 14 31.73 +/- 1.87 0.000% * 0.0253% (0.31 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HG2 MET 11 28.75 +/- 2.36 0.000% * 0.0115% (0.14 1.00 0.02 0.02) = 0.000% T HA MET 11 - HB2 ARG+ 54 36.11 +/- 1.58 0.000% * 0.0495% (0.06 10.00 0.02 0.02) = 0.000% HA SER 85 - HB2 ARG+ 54 23.60 +/- 1.06 0.000% * 0.0037% (0.05 1.00 0.02 0.02) = 0.000% HA ILE 103 - HG2 MET 11 29.77 +/- 3.27 0.000% * 0.0068% (0.08 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HG2 MET 11 39.06 +/- 3.71 0.000% * 0.0304% (0.37 1.00 0.02 0.02) = 0.000% HA TRP 87 - HB2 GLU- 14 32.34 +/- 2.16 0.000% * 0.0111% (0.14 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 ARG+ 54 25.28 +/- 0.45 0.000% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 ARG+ 54 32.78 +/- 1.40 0.000% * 0.0118% (0.14 1.00 0.02 0.02) = 0.000% HA TRP 87 - HB2 ARG+ 54 24.20 +/- 1.49 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HB THR 77 - HG2 MET 11 35.34 +/- 2.72 0.000% * 0.0095% (0.12 1.00 0.02 0.02) = 0.000% HA SER 85 - HG2 MET 11 39.79 +/- 3.34 0.000% * 0.0095% (0.12 1.00 0.02 0.02) = 0.000% HA TRP 87 - HG2 MET 11 40.11 +/- 3.44 0.000% * 0.0041% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 39 (2.08, 2.08, 30.50 ppm): 3 diagonal assignments: * HB2 GLU- 14 - HB2 GLU- 14 (1.00) kept HG2 MET 11 - HG2 MET 11 (0.37) kept HB2 ARG+ 54 - HB2 ARG+ 54 (0.02) kept Peak 40 (2.27, 2.08, 30.50 ppm): 27 chemical-shift based assignments, quality = 0.849, support = 3.29, residual support = 47.9: * O T QG GLU- 14 - HB2 GLU- 14 2.32 +/- 0.14 46.959% * 80.2785% (1.00 10.00 3.29 49.15) = 80.811% kept O T QB MET 11 - HG2 MET 11 2.28 +/- 0.14 52.575% * 17.0200% (0.21 10.00 3.31 42.79) = 19.182% kept T QG GLU- 15 - HB2 GLU- 14 5.43 +/- 0.52 0.358% * 0.7747% (0.97 10.00 0.02 1.17) = 0.006% T QB MET 11 - HB2 GLU- 14 9.69 +/- 1.60 0.063% * 0.4545% (0.57 10.00 0.02 0.02) = 0.001% T QG GLU- 14 - HG2 MET 11 9.17 +/- 1.26 0.025% * 0.3006% (0.37 10.00 0.02 0.02) = 0.000% T QG GLU- 15 - HG2 MET 11 11.27 +/- 1.81 0.012% * 0.2901% (0.36 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 GLU- 14 12.37 +/- 1.41 0.003% * 0.0796% (0.99 1.00 0.02 0.02) = 0.000% T HG12 ILE 119 - HB2 ARG+ 54 14.83 +/- 0.41 0.001% * 0.0811% (0.10 10.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 GLU- 14 14.59 +/- 1.78 0.001% * 0.0248% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 GLU- 14 17.85 +/- 1.33 0.000% * 0.0801% (1.00 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 ARG+ 54 13.82 +/- 0.57 0.001% * 0.0118% (0.15 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 ARG+ 54 15.84 +/- 1.42 0.001% * 0.0114% (0.14 1.00 0.02 0.02) = 0.000% T QG GLU- 15 - HB2 ARG+ 54 23.09 +/- 1.14 0.000% * 0.1139% (0.14 10.00 0.02 0.02) = 0.000% T QG GLU- 14 - HB2 ARG+ 54 24.25 +/- 1.39 0.000% * 0.1181% (0.15 10.00 0.02 0.02) = 0.000% HG3 MET 92 - HB2 ARG+ 54 13.41 +/- 1.55 0.002% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG2 MET 11 20.95 +/- 2.49 0.000% * 0.0298% (0.37 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HG2 MET 11 20.08 +/- 4.01 0.000% * 0.0093% (0.12 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 GLU- 14 22.92 +/- 1.54 0.000% * 0.0551% (0.69 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 ARG+ 54 17.97 +/- 0.59 0.000% * 0.0117% (0.15 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 GLU- 14 27.87 +/- 1.70 0.000% * 0.0775% (0.97 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG2 MET 11 26.74 +/- 2.16 0.000% * 0.0300% (0.37 1.00 0.02 0.02) = 0.000% T QB MET 11 - HB2 ARG+ 54 32.42 +/- 1.33 0.000% * 0.0668% (0.08 10.00 0.02 0.02) = 0.000% HG12 ILE 119 - HG2 MET 11 30.50 +/- 2.46 0.000% * 0.0207% (0.26 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB2 GLU- 14 30.50 +/- 1.76 0.000% * 0.0179% (0.22 1.00 0.02 0.02) = 0.000% QG GLN 90 - HG2 MET 11 35.72 +/- 2.52 0.000% * 0.0290% (0.36 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 ARG+ 54 28.29 +/- 1.10 0.000% * 0.0036% (0.05 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HG2 MET 11 39.50 +/- 2.30 0.000% * 0.0067% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 42 (4.31, 2.27, 36.31 ppm): 30 chemical-shift based assignments, quality = 0.885, support = 3.54, residual support = 47.3: * O T HA GLU- 14 - QG GLU- 14 2.34 +/- 0.31 45.123% * 49.0011% (1.00 10.00 3.59 49.15) = 84.810% kept O T HA MET 11 - QB MET 11 2.25 +/- 0.08 51.858% * 6.5375% (0.13 10.00 3.38 42.79) = 13.004% kept T HA GLU- 14 - QG GLU- 15 4.49 +/- 0.76 1.321% * 43.1135% (0.88 10.00 2.42 1.17) = 2.185% kept HA ALA 12 - QB MET 11 4.19 +/- 0.28 1.334% * 0.0156% (0.32 1.00 0.02 12.27) = 0.001% HA ALA 12 - QG GLU- 14 5.85 +/- 0.94 0.302% * 0.0480% (0.98 1.00 0.02 0.02) = 0.001% T HA MET 11 - QG GLU- 14 8.94 +/- 1.33 0.023% * 0.2014% (0.41 10.00 0.02 0.02) = 0.000% T HA GLU- 14 - QB MET 11 9.20 +/- 0.85 0.014% * 0.1590% (0.32 10.00 0.02 0.02) = 0.000% T HA MET 11 - QG GLU- 15 10.93 +/- 1.30 0.006% * 0.1772% (0.36 10.00 0.02 0.02) = 0.000% HA ALA 12 - QG GLU- 15 8.85 +/- 1.10 0.019% * 0.0423% (0.86 1.00 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 15 16.19 +/- 1.13 0.000% * 0.1618% (0.33 10.00 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 14 19.10 +/- 1.48 0.000% * 0.1839% (0.38 10.00 0.02 0.02) = 0.000% HA LEU 104 - QG GLU- 15 18.89 +/- 1.26 0.000% * 0.0345% (0.70 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 15 17.76 +/- 1.38 0.000% * 0.0096% (0.20 1.00 0.02 0.02) = 0.000% T HA ASP- 44 - QB MET 11 25.74 +/- 1.79 0.000% * 0.0597% (0.12 10.00 0.02 0.02) = 0.000% HA LEU 104 - QG GLU- 14 24.11 +/- 1.29 0.000% * 0.0392% (0.80 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 15 28.09 +/- 1.89 0.000% * 0.0427% (0.87 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 14 22.56 +/- 1.50 0.000% * 0.0109% (0.22 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 14 29.17 +/- 1.89 0.000% * 0.0486% (0.99 1.00 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 15 23.47 +/- 1.19 0.000% * 0.0133% (0.27 1.00 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 14 24.53 +/- 1.65 0.000% * 0.0151% (0.31 1.00 0.02 0.02) = 0.000% HA LEU 104 - QB MET 11 27.64 +/- 2.54 0.000% * 0.0127% (0.26 1.00 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 14 29.19 +/- 1.79 0.000% * 0.0151% (0.31 1.00 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 15 28.48 +/- 1.57 0.000% * 0.0133% (0.27 1.00 0.02 0.02) = 0.000% HA TRP 87 - QG GLU- 15 28.19 +/- 1.98 0.000% * 0.0058% (0.12 1.00 0.02 0.02) = 0.000% HA ILE 103 - QB MET 11 26.38 +/- 2.52 0.000% * 0.0035% (0.07 1.00 0.02 0.02) = 0.000% HA TRP 87 - QG GLU- 14 29.85 +/- 1.93 0.000% * 0.0066% (0.14 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QB MET 11 34.65 +/- 3.10 0.000% * 0.0158% (0.32 1.00 0.02 0.02) = 0.000% HB THR 77 - QB MET 11 31.62 +/- 2.20 0.000% * 0.0049% (0.10 1.00 0.02 0.02) = 0.000% HA SER 85 - QB MET 11 35.42 +/- 2.73 0.000% * 0.0049% (0.10 1.00 0.02 0.02) = 0.000% HA TRP 87 - QB MET 11 35.65 +/- 2.86 0.000% * 0.0022% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 44 (2.27, 2.27, 36.31 ppm): 3 diagonal assignments: * QG GLU- 14 - QG GLU- 14 (1.00) kept QG GLU- 15 - QG GLU- 15 (0.85) kept QB MET 11 - QB MET 11 (0.18) kept Peak 45 (1.92, 2.27, 36.31 ppm): 18 chemical-shift based assignments, quality = 0.854, support = 3.25, residual support = 46.1: * O T HB3 GLU- 14 - QG GLU- 14 2.43 +/- 0.15 51.826% * 45.1588% (1.00 10.00 3.29 49.15) = 76.017% kept O T HG3 MET 11 - QB MET 11 2.48 +/- 0.12 45.343% * 13.8631% (0.31 10.00 3.31 42.79) = 20.416% kept T HB3 GLU- 14 - QG GLU- 15 5.19 +/- 0.77 2.763% * 39.7329% (0.88 10.00 2.09 1.17) = 3.566% kept T HG3 MET 11 - QG GLU- 14 9.01 +/- 1.09 0.025% * 0.4272% (0.95 10.00 0.02 0.02) = 0.000% T HB3 GLU- 14 - QB MET 11 9.56 +/- 1.22 0.024% * 0.1466% (0.32 10.00 0.02 0.02) = 0.000% T HG3 MET 11 - QG GLU- 15 11.51 +/- 1.57 0.008% * 0.3759% (0.83 10.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 15 11.01 +/- 1.46 0.009% * 0.0193% (0.43 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 15 17.44 +/- 1.30 0.000% * 0.0345% (0.76 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 14 16.51 +/- 1.35 0.001% * 0.0220% (0.49 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 14 21.06 +/- 1.41 0.000% * 0.0392% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 15 17.97 +/- 0.87 0.000% * 0.0110% (0.24 1.00 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 15 24.71 +/- 1.37 0.000% * 0.0613% (0.14 10.00 0.02 0.02) = 0.000% HB2 LEU 40 - QB MET 11 19.75 +/- 2.56 0.000% * 0.0071% (0.16 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 14 20.16 +/- 1.36 0.000% * 0.0126% (0.28 1.00 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 14 27.01 +/- 1.89 0.000% * 0.0697% (0.15 10.00 0.02 0.02) = 0.000% HB3 MET 96 - QB MET 11 26.61 +/- 2.01 0.000% * 0.0127% (0.28 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QB MET 11 27.72 +/- 1.52 0.000% * 0.0041% (0.09 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QB MET 11 34.04 +/- 2.08 0.000% * 0.0023% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 50 (4.41, 4.41, 56.54 ppm): 3 diagonal assignments: * HA GLU- 15 - HA GLU- 15 (1.00) kept HA LEU 40 - HA LEU 40 (0.76) kept HA ASN 35 - HA ASN 35 (0.04) kept Peak 51 (2.27, 4.41, 56.54 ppm): 27 chemical-shift based assignments, quality = 0.998, support = 2.03, residual support = 9.32: * O T QG GLU- 15 - HA GLU- 15 2.73 +/- 0.61 94.667% * 49.7623% (1.00 10.00 1.99 9.73) = 95.224% kept T QG GLU- 14 - HA GLU- 15 5.21 +/- 0.74 4.904% * 48.1782% (0.97 10.00 2.76 1.17) = 4.776% kept HB3 PHE 72 - HA GLU- 15 8.63 +/- 0.99 0.226% * 0.0461% (0.92 1.00 0.02 0.02) = 0.000% T QG GLU- 15 - HA LEU 40 11.72 +/- 1.45 0.025% * 0.4037% (0.81 10.00 0.02 0.02) = 0.000% T QB MET 11 - HA GLU- 15 11.94 +/- 1.09 0.021% * 0.3625% (0.73 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA LEU 40 10.25 +/- 0.25 0.058% * 0.0373% (0.75 1.00 0.02 0.02) = 0.000% T QG GLU- 15 - HA ASN 35 13.26 +/- 2.39 0.019% * 0.0926% (0.19 10.00 0.02 0.02) = 0.000% T QG GLU- 14 - HA LEU 40 16.90 +/- 1.48 0.003% * 0.3896% (0.78 10.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA LEU 40 13.36 +/- 0.50 0.012% * 0.0396% (0.79 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLU- 15 14.62 +/- 0.57 0.008% * 0.0489% (0.98 1.00 0.02 0.02) = 0.000% T QB MET 11 - HA LEU 40 20.07 +/- 2.53 0.001% * 0.2932% (0.59 10.00 0.02 0.02) = 0.000% T QG GLU- 14 - HA ASN 35 17.37 +/- 2.22 0.004% * 0.0893% (0.18 10.00 0.02 0.02) = 0.000% T QB MET 11 - HA ASN 35 18.71 +/- 3.38 0.003% * 0.0672% (0.13 10.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA LEU 40 15.40 +/- 0.77 0.005% * 0.0212% (0.43 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLU- 15 14.10 +/- 1.01 0.010% * 0.0099% (0.20 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA ASN 35 14.51 +/- 1.04 0.009% * 0.0085% (0.17 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLU- 15 18.94 +/- 1.03 0.002% * 0.0263% (0.53 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA LEU 40 16.08 +/- 0.62 0.004% * 0.0080% (0.16 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASN 35 12.85 +/- 0.19 0.015% * 0.0018% (0.04 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA ASN 35 17.81 +/- 0.87 0.002% * 0.0091% (0.18 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA LEU 40 24.75 +/- 0.95 0.000% * 0.0350% (0.70 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA GLU- 15 26.18 +/- 0.81 0.000% * 0.0433% (0.87 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASN 35 22.51 +/- 1.35 0.001% * 0.0049% (0.10 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA LEU 40 24.07 +/- 0.49 0.000% * 0.0055% (0.11 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA ASN 35 26.59 +/- 1.29 0.000% * 0.0080% (0.16 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 15 27.67 +/- 0.79 0.000% * 0.0068% (0.14 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA ASN 35 28.04 +/- 0.98 0.000% * 0.0013% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 52 (2.01, 4.41, 56.54 ppm): 36 chemical-shift based assignments, quality = 1.0, support = 3.1, residual support = 9.72: * O T QB GLU- 15 - HA GLU- 15 2.38 +/- 0.17 98.534% * 95.2027% (1.00 10.00 3.10 9.73) = 99.995% kept T HB2 GLN 17 - HA GLU- 15 6.10 +/- 0.17 0.381% * 0.9520% (1.00 10.00 0.02 0.77) = 0.004% T HB3 PRO 68 - HA GLU- 15 8.59 +/- 2.00 0.099% * 0.7623% (0.80 10.00 0.02 0.02) = 0.001% T QB GLU- 15 - HA LEU 40 11.59 +/- 1.25 0.009% * 0.7699% (0.81 10.00 0.02 0.02) = 0.000% HB ILE 19 - HA GLU- 15 7.61 +/- 0.57 0.100% * 0.0539% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA LEU 40 6.56 +/- 0.71 0.304% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% T HB3 PRO 68 - HA LEU 40 13.07 +/- 0.87 0.004% * 0.6165% (0.65 10.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA ASN 35 6.60 +/- 1.28 0.421% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 15 10.17 +/- 1.08 0.021% * 0.0463% (0.49 1.00 0.02 0.02) = 0.000% T HB2 GLN 17 - HA LEU 40 16.06 +/- 0.53 0.001% * 0.7699% (0.81 10.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 15 10.57 +/- 1.52 0.019% * 0.0391% (0.41 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA LEU 40 12.37 +/- 2.30 0.013% * 0.0375% (0.39 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA GLU- 15 9.65 +/- 1.20 0.028% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA LEU 40 12.28 +/- 0.46 0.005% * 0.0436% (0.46 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA LEU 40 11.14 +/- 0.69 0.011% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA LEU 40 13.33 +/- 0.79 0.004% * 0.0317% (0.33 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA ASN 35 13.24 +/- 2.19 0.006% * 0.0177% (0.19 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA ASN 35 11.59 +/- 0.56 0.009% * 0.0073% (0.08 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA ASN 35 10.04 +/- 0.59 0.020% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA LEU 40 16.38 +/- 0.60 0.001% * 0.0498% (0.52 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA ASN 35 13.61 +/- 0.89 0.003% * 0.0100% (0.10 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA GLU- 15 19.92 +/- 1.10 0.000% * 0.0901% (0.95 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA LEU 40 20.82 +/- 0.69 0.000% * 0.0763% (0.80 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LEU 40 20.81 +/- 0.59 0.000% * 0.0728% (0.76 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA LEU 40 15.95 +/- 0.41 0.001% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA GLU- 15 18.57 +/- 1.51 0.001% * 0.0212% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA ASN 35 17.75 +/- 0.64 0.001% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA ASN 35 17.66 +/- 1.39 0.001% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA GLU- 15 22.65 +/- 1.05 0.000% * 0.0616% (0.65 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA ASN 35 19.17 +/- 1.54 0.000% * 0.0177% (0.19 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA ASN 35 17.42 +/- 2.04 0.001% * 0.0086% (0.09 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA GLU- 15 19.69 +/- 0.64 0.000% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLU- 15 26.71 +/- 0.99 0.000% * 0.0944% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA ASN 35 22.18 +/- 1.10 0.000% * 0.0114% (0.12 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA ASN 35 27.22 +/- 1.27 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA ASN 35 23.24 +/- 1.17 0.000% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 53 (4.41, 2.27, 36.40 ppm): 33 chemical-shift based assignments, quality = 0.989, support = 2.01, residual support = 9.3: * O T HA GLU- 15 - QG GLU- 15 2.73 +/- 0.61 84.852% * 49.1390% (1.00 10.00 1.99 9.73) = 95.082% kept T HA GLU- 15 - QG GLU- 14 5.21 +/- 0.74 4.349% * 43.3737% (0.88 10.00 2.76 1.17) = 4.302% kept HA SER 13 - QG GLU- 14 4.76 +/- 0.66 4.678% * 5.7192% (0.88 1.00 2.64 6.84) = 0.610% HA SER 13 - QG GLU- 15 5.99 +/- 1.20 4.657% * 0.0493% (1.00 1.00 0.02 0.02) = 0.005% HA GLN 17 - QG GLU- 15 6.86 +/- 0.57 0.443% * 0.0279% (0.57 1.00 0.02 0.77) = 0.000% T HA LEU 40 - QG GLU- 15 11.72 +/- 1.45 0.021% * 0.4663% (0.95 10.00 0.02 0.02) = 0.000% HA SER 13 - QB MET 11 6.82 +/- 0.67 0.517% * 0.0119% (0.24 1.00 0.02 0.02) = 0.000% HA GLN 17 - QG GLU- 14 8.79 +/- 1.18 0.212% * 0.0246% (0.50 1.00 0.02 0.02) = 0.000% HA SER 37 - QG GLU- 15 10.35 +/- 2.31 0.126% * 0.0279% (0.57 1.00 0.02 0.02) = 0.000% T HA GLU- 15 - QB MET 11 11.94 +/- 1.09 0.018% * 0.1188% (0.24 10.00 0.02 0.02) = 0.000% T HA ASN 35 - QG GLU- 15 13.26 +/- 2.39 0.017% * 0.1098% (0.22 10.00 0.02 0.02) = 0.000% T HA LEU 40 - QG GLU- 14 16.90 +/- 1.48 0.003% * 0.4103% (0.83 10.00 0.02 0.02) = 0.000% HA SER 37 - QB MET 11 14.15 +/- 3.73 0.059% * 0.0067% (0.14 1.00 0.02 0.02) = 0.000% HA SER 37 - QG GLU- 14 14.34 +/- 2.45 0.014% * 0.0246% (0.50 1.00 0.02 0.02) = 0.000% T HA ASN 35 - QG GLU- 14 17.37 +/- 2.22 0.003% * 0.0966% (0.20 10.00 0.02 0.02) = 0.000% HA PRO 58 - QG GLU- 15 16.19 +/- 0.90 0.003% * 0.0492% (1.00 1.00 0.02 0.02) = 0.000% T HA LEU 40 - QB MET 11 20.07 +/- 2.53 0.001% * 0.1124% (0.23 10.00 0.02 0.02) = 0.000% HA LEU 123 - QG GLU- 15 15.46 +/- 0.97 0.005% * 0.0168% (0.34 1.00 0.02 0.02) = 0.000% T HA ASN 35 - QB MET 11 18.71 +/- 3.38 0.003% * 0.0265% (0.05 10.00 0.02 0.02) = 0.000% HA PRO 58 - QG GLU- 14 18.34 +/- 1.32 0.001% * 0.0433% (0.88 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QG GLU- 15 13.49 +/- 1.44 0.009% * 0.0067% (0.14 1.00 0.02 0.02) = 0.000% HA THR 46 - QG GLU- 15 19.76 +/- 1.03 0.001% * 0.0319% (0.65 1.00 0.02 0.02) = 0.000% HA THR 46 - QG GLU- 14 21.29 +/- 1.66 0.001% * 0.0281% (0.57 1.00 0.02 0.02) = 0.000% HA GLN 17 - QB MET 11 16.51 +/- 1.15 0.002% * 0.0067% (0.14 1.00 0.02 0.02) = 0.000% HA LEU 123 - QG GLU- 14 20.56 +/- 0.75 0.001% * 0.0148% (0.30 1.00 0.02 0.02) = 0.000% HA ILE 56 - QG GLU- 15 19.51 +/- 1.02 0.001% * 0.0123% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QG GLU- 14 18.72 +/- 1.45 0.001% * 0.0059% (0.12 1.00 0.02 0.02) = 0.000% HA ILE 56 - QG GLU- 14 22.14 +/- 1.40 0.000% * 0.0108% (0.22 1.00 0.02 0.02) = 0.000% HA PRO 58 - QB MET 11 26.01 +/- 1.45 0.000% * 0.0119% (0.24 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QB MET 11 21.65 +/- 2.63 0.001% * 0.0016% (0.03 1.00 0.02 0.02) = 0.000% HA LEU 123 - QB MET 11 24.43 +/- 2.31 0.000% * 0.0041% (0.08 1.00 0.02 0.02) = 0.000% HA THR 46 - QB MET 11 28.87 +/- 1.81 0.000% * 0.0077% (0.16 1.00 0.02 0.02) = 0.000% HA ILE 56 - QB MET 11 29.58 +/- 1.50 0.000% * 0.0030% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 55 (2.27, 2.27, 36.40 ppm): 3 diagonal assignments: * QG GLU- 15 - QG GLU- 15 (1.00) kept QG GLU- 14 - QG GLU- 14 (0.85) kept QB MET 11 - QB MET 11 (0.18) kept Peak 59 (4.04, 4.04, 45.84 ppm): 1 diagonal assignment: * HA1 GLY 16 - HA1 GLY 16 (1.00) kept Peak 60 (4.42, 4.42, 54.38 ppm): 1 diagonal assignment: * HA GLN 17 - HA GLN 17 (1.00) kept Peak 61 (2.01, 4.42, 54.38 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.5: * O T HB2 GLN 17 - HA GLN 17 2.54 +/- 0.04 99.256% * 97.7872% (1.00 10.00 4.00 83.53) = 99.995% kept T QB GLU- 15 - HA GLN 17 6.59 +/- 0.20 0.334% * 0.9779% (1.00 10.00 0.02 0.77) = 0.003% T HB3 PRO 68 - HA GLN 17 8.38 +/- 2.43 0.216% * 0.7830% (0.80 10.00 0.02 0.02) = 0.002% HB ILE 19 - HA GLN 17 7.85 +/- 0.42 0.124% * 0.0554% (0.57 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLN 17 9.80 +/- 1.68 0.049% * 0.0476% (0.49 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLN 17 12.85 +/- 1.07 0.007% * 0.0402% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA GLN 17 11.85 +/- 0.67 0.010% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA GLN 17 19.00 +/- 0.80 0.001% * 0.0633% (0.65 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA GLN 17 15.44 +/- 0.60 0.002% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA GLN 17 21.22 +/- 0.52 0.000% * 0.0925% (0.95 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLN 17 22.20 +/- 0.76 0.000% * 0.0969% (0.99 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA GLN 17 20.45 +/- 0.93 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 62 (2.21, 4.42, 54.38 ppm): 7 chemical-shift based assignments, quality = 0.764, support = 4.31, residual support = 83.5: * O T QG GLN 17 - HA GLN 17 2.91 +/- 0.46 99.747% * 98.5118% (0.76 10.00 4.31 83.53) = 99.997% kept T HB VAL 70 - HA GLN 17 8.65 +/- 0.79 0.236% * 1.0767% (0.84 10.00 0.02 0.02) = 0.003% HB2 MET 96 - HA GLN 17 15.52 +/- 0.64 0.006% * 0.1278% (0.99 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLN 17 15.92 +/- 1.01 0.005% * 0.0730% (0.57 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLN 17 19.14 +/- 0.85 0.002% * 0.0834% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLN 17 18.36 +/- 0.80 0.002% * 0.0440% (0.34 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA GLN 17 20.66 +/- 0.31 0.001% * 0.0834% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 63 (4.42, 2.01, 31.84 ppm): 24 chemical-shift based assignments, quality = 0.199, support = 3.56, residual support = 47.5: * O T HA GLN 17 - HB2 GLN 17 2.54 +/- 0.04 39.688% * 57.9333% (0.24 10.00 4.00 83.53) = 51.240% kept O T HA GLU- 15 - QB GLU- 15 2.38 +/- 0.17 59.422% * 36.8149% (0.15 10.00 3.10 9.73) = 48.752% kept T HA GLN 17 - HB3 PRO 68 8.38 +/- 2.43 0.084% * 1.4535% (0.61 10.00 0.02 0.02) = 0.003% T HA GLN 17 - QB GLU- 15 6.59 +/- 0.20 0.133% * 0.6503% (0.27 10.00 0.02 0.77) = 0.002% T HA GLU- 15 - HB2 GLN 17 6.10 +/- 0.17 0.215% * 0.3280% (0.14 10.00 0.02 0.77) = 0.002% T HA GLU- 15 - HB3 PRO 68 8.59 +/- 2.00 0.056% * 0.8229% (0.34 10.00 0.02 0.02) = 0.001% HA SER 13 - QB GLU- 15 5.69 +/- 0.47 0.349% * 0.0368% (0.15 1.00 0.02 0.02) = 0.000% T HA LEU 40 - QB GLU- 15 11.59 +/- 1.25 0.005% * 0.2441% (0.10 10.00 0.02 0.02) = 0.000% HA SER 37 - QB GLU- 15 10.39 +/- 1.97 0.020% * 0.0650% (0.27 1.00 0.02 0.02) = 0.000% T HA LEU 40 - HB3 PRO 68 13.07 +/- 0.87 0.002% * 0.5455% (0.23 10.00 0.02 0.02) = 0.000% HA SER 13 - HB3 PRO 68 12.56 +/- 2.43 0.006% * 0.0823% (0.34 1.00 0.02 0.02) = 0.000% HA SER 37 - HB3 PRO 68 14.97 +/- 1.07 0.001% * 0.1454% (0.61 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 GLN 17 11.97 +/- 0.90 0.004% * 0.0328% (0.14 1.00 0.02 0.02) = 0.000% T HA LEU 40 - HB2 GLN 17 16.06 +/- 0.53 0.001% * 0.2174% (0.09 10.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 GLN 17 12.12 +/- 0.98 0.004% * 0.0305% (0.13 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB3 PRO 68 14.41 +/- 0.23 0.001% * 0.0882% (0.37 1.00 0.02 0.02) = 0.000% HA VAL 42 - QB GLU- 15 12.76 +/- 0.92 0.003% * 0.0394% (0.16 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 PRO 68 15.35 +/- 1.45 0.001% * 0.0765% (0.32 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB2 GLN 17 13.69 +/- 0.30 0.002% * 0.0351% (0.15 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 GLN 17 16.00 +/- 1.01 0.001% * 0.0574% (0.24 1.00 0.02 0.02) = 0.000% HA PRO 58 - QB GLU- 15 15.99 +/- 0.69 0.001% * 0.0342% (0.14 1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 GLN 17 18.02 +/- 1.59 0.000% * 0.0579% (0.24 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 PRO 68 22.54 +/- 1.32 0.000% * 0.1441% (0.60 1.00 0.02 0.02) = 0.000% HA THR 46 - QB GLU- 15 19.67 +/- 0.68 0.000% * 0.0645% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 64 (2.01, 2.01, 31.84 ppm): 3 diagonal assignments: HB3 PRO 68 - HB3 PRO 68 (0.49) kept QB GLU- 15 - QB GLU- 15 (0.27) kept * HB2 GLN 17 - HB2 GLN 17 (0.24) kept Peak 65 (2.21, 2.01, 31.84 ppm): 21 chemical-shift based assignments, quality = 0.185, support = 4.31, residual support = 83.5: * O T QG GLN 17 - HB2 GLN 17 2.28 +/- 0.06 98.652% * 84.9728% (0.18 10.00 4.31 83.53) = 99.981% kept T QG GLN 17 - QB GLU- 15 5.14 +/- 0.63 0.974% * 0.9538% (0.21 10.00 0.02 0.77) = 0.011% T QG GLN 17 - HB3 PRO 68 8.31 +/- 2.41 0.140% * 2.1320% (0.46 10.00 0.02 0.02) = 0.004% T HB VAL 70 - HB3 PRO 68 7.10 +/- 0.26 0.113% * 2.3301% (0.51 10.00 0.02 1.07) = 0.003% T HB VAL 70 - QB GLU- 15 7.51 +/- 0.85 0.103% * 1.0424% (0.23 10.00 0.02 0.02) = 0.001% T HB VAL 70 - HB2 GLN 17 10.76 +/- 0.76 0.010% * 0.9287% (0.20 10.00 0.02 0.02) = 0.000% T HG2 GLU- 100 - HB3 PRO 68 15.90 +/- 1.77 0.001% * 1.8047% (0.39 10.00 0.02 0.02) = 0.000% T HG2 GLU- 100 - QB GLU- 15 14.33 +/- 1.25 0.002% * 0.8073% (0.18 10.00 0.02 0.02) = 0.000% T HB2 GLU- 25 - QB GLU- 15 18.51 +/- 0.86 0.000% * 0.8073% (0.18 10.00 0.02 0.02) = 0.000% T HB2 GLU- 25 - HB2 GLN 17 19.47 +/- 0.29 0.000% * 0.7193% (0.16 10.00 0.02 0.02) = 0.000% T HG2 GLU- 100 - HB2 GLN 17 20.80 +/- 0.87 0.000% * 0.7193% (0.16 10.00 0.02 0.02) = 0.000% HB2 MET 96 - QB GLU- 15 16.05 +/- 1.01 0.001% * 0.1237% (0.27 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HB3 PRO 68 18.44 +/- 0.53 0.000% * 0.2765% (0.60 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 GLN 17 14.85 +/- 1.07 0.001% * 0.0629% (0.14 1.00 0.02 0.02) = 0.000% T HB2 GLU- 25 - HB3 PRO 68 26.15 +/- 1.36 0.000% * 1.8047% (0.39 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HB2 GLN 17 16.49 +/- 0.65 0.001% * 0.1102% (0.24 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 PRO 68 18.31 +/- 0.74 0.000% * 0.0952% (0.21 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QB GLU- 15 18.71 +/- 0.86 0.000% * 0.0707% (0.15 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 PRO 68 23.44 +/- 1.78 0.000% * 0.1579% (0.34 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QB GLU- 15 18.73 +/- 0.98 0.000% * 0.0426% (0.09 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 GLN 17 20.23 +/- 0.75 0.000% * 0.0379% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 66 (4.42, 2.21, 33.80 ppm): 16 chemical-shift based assignments, quality = 0.761, support = 4.28, residual support = 82.7: * O T HA GLN 17 - QG GLN 17 2.91 +/- 0.46 66.474% * 97.2790% (0.76 10.00 4.31 83.53) = 98.991% kept HA GLU- 15 - QG GLN 17 3.97 +/- 0.99 32.395% * 2.0340% (0.43 1.00 0.74 0.77) = 1.009% kept T HA GLN 17 - HB VAL 70 8.65 +/- 0.79 0.108% * 0.1993% (0.16 10.00 0.02 0.02) = 0.000% HA SER 13 - QG GLN 17 9.26 +/- 1.05 0.101% * 0.0551% (0.43 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB VAL 70 6.71 +/- 0.50 0.592% * 0.0075% (0.06 1.00 0.02 32.92) = 0.000% HA VAL 42 - HB VAL 70 7.75 +/- 0.28 0.181% * 0.0121% (0.09 1.00 0.02 1.24) = 0.000% HA GLU- 15 - HB VAL 70 9.11 +/- 0.88 0.087% * 0.0113% (0.09 1.00 0.02 0.02) = 0.000% HA PRO 58 - QG GLN 17 12.01 +/- 1.26 0.014% * 0.0512% (0.40 1.00 0.02 0.02) = 0.000% HA VAL 42 - QG GLN 17 12.78 +/- 0.64 0.010% * 0.0590% (0.46 1.00 0.02 0.02) = 0.000% HA SER 37 - QG GLN 17 15.12 +/- 2.13 0.005% * 0.0973% (0.76 1.00 0.02 0.02) = 0.000% HA SER 37 - HB VAL 70 12.08 +/- 0.54 0.013% * 0.0199% (0.16 1.00 0.02 0.02) = 0.000% HA THR 46 - QG GLN 17 15.89 +/- 0.87 0.003% * 0.0964% (0.76 1.00 0.02 0.02) = 0.000% HA LEU 40 - QG GLN 17 14.12 +/- 1.01 0.006% * 0.0365% (0.29 1.00 0.02 0.02) = 0.000% HA SER 13 - HB VAL 70 14.66 +/- 0.92 0.005% * 0.0113% (0.09 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB VAL 70 14.42 +/- 0.54 0.004% * 0.0105% (0.08 1.00 0.02 0.02) = 0.000% HA THR 46 - HB VAL 70 18.41 +/- 0.55 0.001% * 0.0197% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 67 (2.01, 2.21, 33.80 ppm): 24 chemical-shift based assignments, quality = 0.764, support = 4.31, residual support = 83.5: * O T HB2 GLN 17 - QG GLN 17 2.28 +/- 0.06 98.002% * 95.9708% (0.76 10.00 4.31 83.53) = 99.988% kept T QB GLU- 15 - QG GLN 17 5.14 +/- 0.63 0.967% * 0.9597% (0.76 10.00 0.02 0.77) = 0.010% T HB3 PRO 68 - QG GLN 17 8.31 +/- 2.41 0.139% * 0.7685% (0.61 10.00 0.02 0.02) = 0.001% T QB GLU- 15 - HB VAL 70 7.51 +/- 0.85 0.102% * 0.1966% (0.16 10.00 0.02 0.02) = 0.000% T HB3 PRO 68 - HB VAL 70 7.10 +/- 0.26 0.112% * 0.1574% (0.13 10.00 0.02 1.07) = 0.000% HB ILE 19 - QG GLN 17 7.05 +/- 1.32 0.209% * 0.0543% (0.43 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HB VAL 70 6.80 +/- 1.29 0.363% * 0.0096% (0.08 1.00 0.02 1.07) = 0.000% T HB2 GLN 17 - HB VAL 70 10.76 +/- 0.76 0.010% * 0.1966% (0.16 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - QG GLN 17 9.83 +/- 1.75 0.028% * 0.0467% (0.37 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG GLN 17 10.96 +/- 1.94 0.015% * 0.0395% (0.31 1.00 0.02 0.02) = 0.000% T HB3 GLU- 25 - QG GLN 17 18.44 +/- 1.53 0.000% * 0.9078% (0.72 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - QG GLN 17 10.40 +/- 1.56 0.017% * 0.0168% (0.13 1.00 0.02 0.02) = 0.000% T HB3 GLU- 100 - HB VAL 70 12.63 +/- 0.89 0.004% * 0.0438% (0.03 10.00 0.02 0.02) = 0.000% HB ILE 19 - HB VAL 70 10.04 +/- 0.58 0.014% * 0.0111% (0.09 1.00 0.02 0.02) = 0.000% T HB3 GLU- 100 - QG GLN 17 19.15 +/- 1.28 0.000% * 0.2137% (0.17 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HB VAL 70 11.28 +/- 0.70 0.007% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HB VAL 70 13.35 +/- 0.95 0.003% * 0.0081% (0.06 1.00 0.02 0.02) = 0.000% T HB3 GLU- 25 - HB VAL 70 22.23 +/- 0.61 0.000% * 0.1860% (0.15 10.00 0.02 0.02) = 0.000% QB GLU- 114 - QG GLN 17 19.09 +/- 0.74 0.000% * 0.0621% (0.49 1.00 0.02 0.02) = 0.000% HB ILE 119 - QG GLN 17 16.24 +/- 0.85 0.001% * 0.0168% (0.13 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - QG GLN 17 22.17 +/- 0.80 0.000% * 0.0951% (0.76 1.00 0.02 0.02) = 0.000% HB ILE 119 - HB VAL 70 12.82 +/- 0.38 0.003% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HB VAL 70 16.17 +/- 0.73 0.001% * 0.0127% (0.10 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB VAL 70 20.08 +/- 0.68 0.000% * 0.0195% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 2.45 A violated in 0 structures by 0.00 A, kept. Peak 68 (2.21, 2.21, 33.80 ppm): 2 diagonal assignments: * QG GLN 17 - QG GLN 17 (0.58) kept HB VAL 70 - HB VAL 70 (0.13) kept Peak 69 (4.00, 4.00, 62.64 ppm): 1 diagonal assignment: * HA VAL 18 - HA VAL 18 (1.00) kept Peak 70 (1.96, 4.00, 62.64 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.58, residual support = 78.6: * O T HB VAL 18 - HA VAL 18 2.60 +/- 0.28 99.825% * 99.6862% (1.00 10.00 3.58 78.61) = 100.000% kept HB2 LEU 67 - HA VAL 18 8.17 +/- 1.13 0.157% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HA VAL 18 12.05 +/- 0.69 0.011% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA VAL 18 15.31 +/- 0.83 0.003% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HA VAL 18 16.44 +/- 0.61 0.002% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA VAL 18 18.39 +/- 0.61 0.001% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 71 (0.86, 4.00, 62.64 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.15, residual support = 78.6: * O T QG1 VAL 18 - HA VAL 18 2.56 +/- 0.22 99.115% * 98.7319% (1.00 10.00 4.15 78.61) = 99.998% kept T QG1 VAL 70 - HA VAL 18 8.35 +/- 0.62 0.110% * 0.9678% (0.98 10.00 0.02 0.02) = 0.001% QD1 LEU 71 - HA VAL 18 6.95 +/- 1.11 0.629% * 0.0825% (0.84 1.00 0.02 0.02) = 0.001% HB3 LEU 63 - HA VAL 18 8.15 +/- 0.99 0.133% * 0.0678% (0.69 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HA VAL 18 12.15 +/- 0.58 0.009% * 0.0825% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA VAL 18 16.93 +/- 0.51 0.001% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HA VAL 18 16.30 +/- 0.44 0.002% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.01 A, kept. Peak 72 (0.75, 4.00, 62.64 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.15, residual support = 78.6: * O T QG2 VAL 18 - HA VAL 18 2.77 +/- 0.53 97.308% * 98.4101% (1.00 10.00 4.15 78.61) = 99.997% kept QD1 ILE 19 - HA VAL 18 5.68 +/- 0.23 2.225% * 0.0715% (0.73 1.00 0.02 22.81) = 0.002% T QG1 VAL 41 - HA VAL 18 9.74 +/- 0.48 0.091% * 0.7521% (0.76 10.00 0.02 0.02) = 0.001% QG1 VAL 43 - HA VAL 18 8.12 +/- 0.66 0.284% * 0.0908% (0.92 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HA VAL 18 9.76 +/- 0.72 0.062% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - HA VAL 18 14.94 +/- 0.79 0.007% * 0.5572% (0.57 10.00 0.02 0.02) = 0.000% HG LEU 31 - HA VAL 18 12.12 +/- 0.54 0.024% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.16 A, kept. Peak 73 (4.00, 1.96, 32.56 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.58, residual support = 78.6: * O T HA VAL 18 - HB VAL 18 2.60 +/- 0.28 99.966% * 99.3791% (1.00 10.00 3.58 78.61) = 100.000% kept HA VAL 70 - HB VAL 18 10.58 +/- 1.22 0.022% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA SER 48 - HB VAL 18 15.88 +/- 0.80 0.003% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB VAL 18 16.12 +/- 0.93 0.002% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB VAL 18 15.46 +/- 0.76 0.002% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HB VAL 18 16.85 +/- 0.72 0.001% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HA GLN 32 - HB VAL 18 17.50 +/- 0.89 0.001% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB VAL 18 21.40 +/- 0.68 0.000% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB VAL 18 17.41 +/- 0.75 0.001% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB VAL 18 23.68 +/- 0.44 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 74 (1.96, 1.96, 32.56 ppm): 1 diagonal assignment: * HB VAL 18 - HB VAL 18 (1.00) kept Peak 75 (0.86, 1.96, 32.56 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 78.6: * O T QG1 VAL 18 - HB VAL 18 2.12 +/- 0.02 99.831% * 99.5994% (1.00 10.00 3.44 78.61) = 100.000% kept HB3 LEU 63 - HB VAL 18 7.61 +/- 1.44 0.114% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB VAL 18 8.82 +/- 1.08 0.032% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - HB VAL 18 9.23 +/- 1.02 0.018% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB VAL 18 11.82 +/- 0.95 0.004% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB VAL 18 17.30 +/- 1.56 0.000% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB VAL 18 15.60 +/- 0.83 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 76 (0.75, 1.96, 32.56 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.26, residual support = 78.6: * O T QG2 VAL 18 - HB VAL 18 2.11 +/- 0.01 99.888% * 98.4101% (1.00 10.00 3.26 78.61) = 100.000% kept T QG1 VAL 41 - HB VAL 18 11.02 +/- 1.19 0.006% * 0.7521% (0.76 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - HB VAL 18 7.36 +/- 0.18 0.056% * 0.0715% (0.73 1.00 0.02 22.81) = 0.000% QG1 VAL 43 - HB VAL 18 8.85 +/- 1.34 0.027% * 0.0908% (0.92 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HB VAL 18 8.80 +/- 0.60 0.021% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - HB VAL 18 15.55 +/- 1.60 0.001% * 0.5572% (0.57 10.00 0.02 0.02) = 0.000% HG LEU 31 - HB VAL 18 13.75 +/- 1.09 0.001% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 77 (4.00, 0.86, 22.91 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.15, residual support = 78.6: * O T HA VAL 18 - QG1 VAL 18 2.56 +/- 0.22 99.914% * 97.2871% (1.00 10.00 4.15 78.61) = 100.000% kept T HA VAL 70 - QG1 VAL 18 9.40 +/- 1.01 0.043% * 0.6683% (0.69 10.00 0.02 0.02) = 0.000% T HA SER 48 - QG1 VAL 18 11.97 +/- 0.69 0.013% * 0.7064% (0.73 10.00 0.02 0.02) = 0.000% T HB2 SER 82 - QG1 VAL 18 15.86 +/- 0.55 0.002% * 0.9643% (0.99 10.00 0.02 0.02) = 0.000% HA GLU- 29 - QG1 VAL 18 12.73 +/- 0.71 0.007% * 0.0971% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG1 VAL 18 12.90 +/- 0.88 0.006% * 0.0920% (0.95 1.00 0.02 0.02) = 0.000% HA GLN 116 - QG1 VAL 18 13.78 +/- 0.62 0.004% * 0.0668% (0.69 1.00 0.02 0.02) = 0.000% HA GLN 32 - QG1 VAL 18 13.66 +/- 0.88 0.004% * 0.0436% (0.45 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QG1 VAL 18 13.74 +/- 0.58 0.005% * 0.0270% (0.28 1.00 0.02 0.02) = 0.000% HA ALA 88 - QG1 VAL 18 17.97 +/- 0.32 0.001% * 0.0474% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 78 (1.96, 0.86, 22.91 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 78.6: * O T HB VAL 18 - QG1 VAL 18 2.12 +/- 0.02 99.951% * 99.6862% (1.00 10.00 3.44 78.61) = 100.000% kept HB2 LEU 67 - QG1 VAL 18 8.52 +/- 1.25 0.036% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QG1 VAL 18 11.72 +/- 0.64 0.004% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG1 VAL 18 11.42 +/- 1.32 0.005% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QG1 VAL 18 13.42 +/- 0.52 0.002% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QG1 VAL 18 12.74 +/- 0.73 0.002% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 79 (0.86, 0.86, 22.91 ppm): 1 diagonal assignment: * QG1 VAL 18 - QG1 VAL 18 (1.00) kept Peak 80 (0.75, 0.86, 22.91 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 78.6: * O T QG2 VAL 18 - QG1 VAL 18 2.01 +/- 0.08 99.391% * 98.4101% (1.00 10.00 4.00 78.61) = 99.999% kept QD1 ILE 19 - QG1 VAL 18 5.47 +/- 0.09 0.251% * 0.0715% (0.73 1.00 0.02 22.81) = 0.000% QG1 VAL 43 - QG1 VAL 18 6.33 +/- 1.16 0.174% * 0.0908% (0.92 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QG1 VAL 18 6.15 +/- 0.54 0.157% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% T QG1 VAL 41 - QG1 VAL 18 8.73 +/- 1.05 0.018% * 0.7521% (0.76 10.00 0.02 0.02) = 0.000% T QD2 LEU 104 - QG1 VAL 18 12.99 +/- 1.32 0.002% * 0.5572% (0.57 10.00 0.02 0.02) = 0.000% HG LEU 31 - QG1 VAL 18 10.07 +/- 0.98 0.007% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 81 (4.00, 0.75, 22.78 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 4.15, residual support = 78.6: * O T HA VAL 18 - QG2 VAL 18 2.77 +/- 0.53 96.934% * 97.9277% (1.00 10.00 4.15 78.61) = 99.998% kept HA VAL 70 - QG1 VAL 41 6.00 +/- 0.39 1.414% * 0.0514% (0.52 1.00 0.02 2.72) = 0.001% T HA VAL 18 - QG1 VAL 41 9.74 +/- 0.48 0.090% * 0.7484% (0.76 10.00 0.02 0.02) = 0.001% HA GLN 32 - QG1 VAL 41 6.63 +/- 0.90 0.822% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG1 VAL 41 7.47 +/- 0.24 0.385% * 0.0708% (0.72 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QG1 VAL 41 9.76 +/- 0.72 0.079% * 0.0747% (0.76 1.00 0.02 0.02) = 0.000% HA VAL 70 - QG2 VAL 18 9.58 +/- 0.52 0.071% * 0.0673% (0.69 1.00 0.02 0.02) = 0.000% HA SER 48 - QG2 VAL 18 12.29 +/- 0.72 0.022% * 0.0711% (0.73 1.00 0.02 0.02) = 0.000% T HA VAL 18 - QD2 LEU 104 14.94 +/- 0.79 0.007% * 0.1505% (0.15 10.00 0.02 0.02) = 0.000% HA GLN 116 - QG2 VAL 18 12.69 +/- 0.74 0.014% * 0.0673% (0.69 1.00 0.02 0.02) = 0.000% HA VAL 70 - QD2 LEU 104 9.97 +/- 0.68 0.086% * 0.0103% (0.11 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG2 VAL 18 14.09 +/- 0.45 0.008% * 0.0926% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QG2 VAL 18 14.36 +/- 0.33 0.008% * 0.0977% (1.00 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QG2 VAL 18 13.59 +/- 0.62 0.011% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QG2 VAL 18 17.44 +/- 0.61 0.002% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HA GLN 32 - QG2 VAL 18 15.08 +/- 0.53 0.005% * 0.0439% (0.45 1.00 0.02 0.02) = 0.000% HA GLN 116 - QG1 VAL 41 16.42 +/- 0.40 0.003% * 0.0514% (0.52 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QG1 VAL 41 17.83 +/- 0.82 0.002% * 0.0742% (0.76 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QD2 LEU 104 14.47 +/- 0.72 0.008% * 0.0142% (0.15 1.00 0.02 0.02) = 0.000% HA GLN 116 - QD2 LEU 104 14.26 +/- 0.33 0.008% * 0.0103% (0.11 1.00 0.02 0.02) = 0.000% HA GLN 32 - QD2 LEU 104 13.65 +/- 1.18 0.011% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HA ALA 88 - QG2 VAL 18 19.09 +/- 0.54 0.001% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HA SER 48 - QG1 VAL 41 20.04 +/- 0.54 0.001% * 0.0543% (0.55 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QD2 LEU 104 17.43 +/- 1.01 0.003% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 88 - QG1 VAL 41 20.50 +/- 0.66 0.001% * 0.0364% (0.37 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QG1 VAL 41 20.33 +/- 0.65 0.001% * 0.0208% (0.21 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QD2 LEU 104 23.44 +/- 1.37 0.000% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HA SER 48 - QD2 LEU 104 23.89 +/- 0.69 0.000% * 0.0109% (0.11 1.00 0.02 0.02) = 0.000% HA ALA 88 - QD2 LEU 104 23.90 +/- 0.56 0.000% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD2 LEU 104 21.99 +/- 0.42 0.001% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.02 A, kept. Peak 82 (1.96, 0.75, 22.78 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 3.26, residual support = 78.6: * O T HB VAL 18 - QG2 VAL 18 2.11 +/- 0.01 99.204% * 98.5012% (1.00 10.00 3.26 78.61) = 100.000% kept HB2 LEU 40 - QG1 VAL 41 5.15 +/- 0.20 0.484% * 0.0257% (0.26 1.00 0.02 20.44) = 0.000% HB2 LEU 67 - QG2 VAL 18 7.81 +/- 1.06 0.058% * 0.0883% (0.90 1.00 0.02 0.02) = 0.000% T HB VAL 18 - QG1 VAL 41 11.02 +/- 1.19 0.006% * 0.7528% (0.76 10.00 0.02 0.02) = 0.000% HB2 LEU 67 - QG1 VAL 41 9.12 +/- 0.55 0.016% * 0.0675% (0.69 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QD2 LEU 104 6.31 +/- 0.69 0.204% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QG2 VAL 18 10.41 +/- 0.71 0.008% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QG2 VAL 18 12.72 +/- 0.43 0.002% * 0.0883% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QG2 VAL 18 12.06 +/- 0.71 0.003% * 0.0518% (0.53 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG2 VAL 18 11.68 +/- 0.69 0.004% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% T HB VAL 18 - QD2 LEU 104 15.55 +/- 1.60 0.001% * 0.1514% (0.15 10.00 0.02 0.02) = 0.000% HB2 LEU 67 - QD2 LEU 104 11.03 +/- 1.41 0.007% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QG1 VAL 41 15.94 +/- 0.53 0.001% * 0.0396% (0.40 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QG1 VAL 41 18.79 +/- 0.48 0.000% * 0.0366% (0.37 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QD2 LEU 104 14.60 +/- 0.46 0.001% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QG1 VAL 41 21.39 +/- 0.38 0.000% * 0.0675% (0.69 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QD2 LEU 104 19.35 +/- 0.57 0.000% * 0.0074% (0.07 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD2 LEU 104 22.92 +/- 0.58 0.000% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 83 (0.86, 0.75, 22.78 ppm): 21 chemical-shift based assignments, quality = 0.99, support = 4.02, residual support = 80.1: * O T QG1 VAL 18 - QG2 VAL 18 2.01 +/- 0.08 86.389% * 90.9635% (1.00 10.00 4.00 78.61) = 98.922% kept O T HB3 LEU 104 - QD2 LEU 104 2.80 +/- 0.14 12.571% * 6.8036% (0.07 10.00 5.49 219.54) = 1.077% kept QD1 LEU 71 - QG1 VAL 41 4.96 +/- 0.50 0.560% * 0.0581% (0.64 1.00 0.02 2.75) = 0.000% QG1 VAL 70 - QG1 VAL 41 5.83 +/- 0.41 0.176% * 0.0681% (0.75 1.00 0.02 2.72) = 0.000% T QG1 VAL 18 - QG1 VAL 41 8.73 +/- 1.05 0.016% * 0.6952% (0.76 10.00 0.02 0.02) = 0.000% HB3 LEU 63 - QG2 VAL 18 6.52 +/- 0.97 0.125% * 0.0625% (0.69 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QG1 VAL 41 8.70 +/- 0.30 0.014% * 0.3384% (0.37 10.00 0.02 0.02) = 0.000% QD1 LEU 71 - QG2 VAL 18 7.94 +/- 0.93 0.035% * 0.0760% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QG2 VAL 18 8.26 +/- 0.78 0.026% * 0.0892% (0.98 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD2 LEU 104 7.43 +/- 0.67 0.046% * 0.0137% (0.15 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG2 VAL 18 10.09 +/- 0.64 0.006% * 0.0760% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QG1 VAL 41 9.67 +/- 0.68 0.008% * 0.0478% (0.52 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QG2 VAL 18 14.79 +/- 0.73 0.001% * 0.4428% (0.49 10.00 0.02 0.02) = 0.000% T QG1 VAL 18 - QD2 LEU 104 12.99 +/- 1.32 0.002% * 0.1398% (0.15 10.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG1 VAL 41 11.10 +/- 0.72 0.003% * 0.0581% (0.64 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD2 LEU 104 9.40 +/- 0.72 0.010% * 0.0117% (0.13 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 104 10.83 +/- 0.86 0.005% * 0.0117% (0.13 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 104 10.92 +/- 0.88 0.004% * 0.0096% (0.11 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QG2 VAL 18 12.62 +/- 0.53 0.002% * 0.0180% (0.20 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QG1 VAL 41 12.75 +/- 0.38 0.001% * 0.0138% (0.15 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QD2 LEU 104 12.14 +/- 0.16 0.002% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 84 (0.75, 0.75, 22.78 ppm): 3 diagonal assignments: * QG2 VAL 18 - QG2 VAL 18 (1.00) kept QG1 VAL 41 - QG1 VAL 41 (0.58) kept QD2 LEU 104 - QD2 LEU 104 (0.09) kept Peak 85 (4.18, 4.18, 60.49 ppm): 1 diagonal assignment: * HA ILE 19 - HA ILE 19 (1.00) kept Peak 86 (2.00, 4.18, 60.49 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 171.4: * O T HB ILE 19 - HA ILE 19 2.98 +/- 0.04 97.313% * 98.7896% (1.00 10.00 5.75 171.42) = 99.998% kept HB2 GLN 17 - HA ILE 19 5.50 +/- 0.12 2.482% * 0.0559% (0.57 1.00 0.02 0.02) = 0.001% QB GLU- 15 - HA ILE 19 8.64 +/- 0.49 0.174% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% T HB3 GLU- 25 - HA ILE 19 14.66 +/- 0.44 0.007% * 0.7550% (0.76 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA ILE 19 15.08 +/- 0.74 0.006% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA ILE 19 13.84 +/- 1.95 0.013% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA ILE 19 20.75 +/- 0.73 0.001% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA ILE 19 18.23 +/- 0.79 0.002% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HA ILE 19 19.89 +/- 0.63 0.001% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA ILE 19 24.09 +/- 0.77 0.000% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 87 (1.42, 4.18, 60.49 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 171.4: * O T HG12 ILE 19 - HA ILE 19 2.51 +/- 0.62 98.212% * 98.1529% (1.00 10.00 6.31 171.42) = 99.998% kept T HG LEU 73 - HA ILE 19 7.39 +/- 0.47 0.376% * 0.3348% (0.34 10.00 0.02 4.23) = 0.001% HB3 LYS+ 74 - HA ILE 19 6.12 +/- 0.38 1.305% * 0.0556% (0.57 1.00 0.02 8.34) = 0.001% T HG LEU 80 - HA ILE 19 13.55 +/- 1.26 0.008% * 0.9621% (0.98 10.00 0.02 0.02) = 0.000% QB ALA 61 - HA ILE 19 10.01 +/- 0.80 0.060% * 0.0851% (0.87 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA ILE 19 12.41 +/- 1.13 0.018% * 0.0713% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA ILE 19 13.86 +/- 0.78 0.007% * 0.0750% (0.76 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HA ILE 19 14.48 +/- 0.69 0.006% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA ILE 19 17.29 +/- 0.75 0.002% * 0.0973% (0.99 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA ILE 19 15.14 +/- 0.53 0.005% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ILE 19 22.67 +/- 2.02 0.000% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ILE 19 22.86 +/- 1.04 0.000% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.02 A, kept. Peak 88 (1.25, 4.18, 60.49 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 171.4: * O T HG13 ILE 19 - HA ILE 19 3.04 +/- 0.54 99.223% * 98.2804% (1.00 10.00 5.75 171.42) = 99.997% kept T HG LEU 71 - HA ILE 19 8.48 +/- 1.02 0.231% * 0.8814% (0.90 10.00 0.02 0.02) = 0.002% HG2 LYS+ 74 - HA ILE 19 8.44 +/- 0.27 0.299% * 0.0907% (0.92 1.00 0.02 8.34) = 0.000% T QG2 ILE 56 - HA ILE 19 13.15 +/- 0.67 0.022% * 0.3689% (0.38 10.00 0.02 0.02) = 0.000% QG2 THR 39 - HA ILE 19 12.03 +/- 1.66 0.043% * 0.0821% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 34 - HA ILE 19 9.89 +/- 0.90 0.152% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ILE 19 17.78 +/- 3.91 0.021% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA ILE 19 17.59 +/- 0.57 0.004% * 0.0821% (0.84 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA ILE 19 18.02 +/- 1.05 0.003% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HA ILE 19 20.39 +/- 0.87 0.002% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HA ILE 19 24.58 +/- 0.62 0.001% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.05 A, kept. Peak 89 (0.74, 4.18, 60.49 ppm): 7 chemical-shift based assignments, quality = 0.996, support = 4.73, residual support = 169.1: * T QD1 ILE 19 - HA ILE 19 3.12 +/- 0.11 91.602% * 84.6047% (1.00 10.00 4.73 171.42) = 98.443% kept QG2 VAL 18 - HA ILE 19 4.84 +/- 0.44 8.086% * 15.1589% (0.73 1.00 4.93 22.81) = 1.557% kept QG2 THR 46 - HA ILE 19 9.81 +/- 0.37 0.096% * 0.0707% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA ILE 19 9.25 +/- 0.74 0.152% * 0.0412% (0.49 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HA ILE 19 11.16 +/- 0.48 0.046% * 0.0261% (0.31 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HA ILE 19 17.51 +/- 0.76 0.003% * 0.0816% (0.97 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - HA ILE 19 13.57 +/- 1.01 0.015% * 0.0167% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.26 A, kept. Peak 90 (4.18, 2.00, 37.78 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 171.4: * O T HA ILE 19 - HB ILE 19 2.98 +/- 0.04 99.888% * 98.6066% (1.00 10.00 5.75 171.42) = 100.000% kept T HA GLU- 25 - HB ILE 19 12.89 +/- 0.41 0.016% * 0.9103% (0.92 10.00 0.02 0.02) = 0.000% HA THR 26 - HB ILE 19 9.70 +/- 0.59 0.093% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% T HA SER 82 - HB ILE 19 20.00 +/- 0.52 0.001% * 0.3701% (0.38 10.00 0.02 0.02) = 0.000% HA CYS 53 - HB ILE 19 17.49 +/- 0.73 0.003% * 0.0884% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 91 (2.00, 2.00, 37.78 ppm): 1 diagonal assignment: * HB ILE 19 - HB ILE 19 (1.00) kept Peak 92 (1.42, 2.00, 37.78 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 171.4: * O T HG12 ILE 19 - HB ILE 19 2.67 +/- 0.29 95.067% * 97.5273% (1.00 10.00 5.31 171.42) = 99.983% kept T HG LEU 73 - HB ILE 19 4.74 +/- 0.49 4.447% * 0.3327% (0.34 10.00 0.02 4.23) = 0.016% HB3 LYS+ 74 - HB ILE 19 6.83 +/- 0.34 0.399% * 0.0552% (0.57 1.00 0.02 8.34) = 0.000% T HB3 LEU 67 - HB ILE 19 11.23 +/- 1.11 0.026% * 0.7082% (0.73 10.00 0.02 0.02) = 0.000% T HG LEU 80 - HB ILE 19 13.17 +/- 1.02 0.009% * 0.9560% (0.98 10.00 0.02 0.02) = 0.000% QB ALA 61 - HB ILE 19 10.90 +/- 0.84 0.028% * 0.0846% (0.87 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HB ILE 19 13.53 +/- 0.56 0.007% * 0.0745% (0.76 1.00 0.02 0.02) = 0.000% QB LEU 98 - HB ILE 19 12.73 +/- 0.56 0.010% * 0.0301% (0.31 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HB ILE 19 14.40 +/- 0.63 0.005% * 0.0513% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - HB ILE 19 17.21 +/- 0.71 0.002% * 0.0967% (0.99 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HB ILE 19 21.19 +/- 2.30 0.001% * 0.0592% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HB ILE 19 20.10 +/- 1.03 0.001% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 93 (1.25, 2.00, 37.78 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 171.4: * O T HG13 ILE 19 - HB ILE 19 2.43 +/- 0.31 97.562% * 97.6364% (1.00 10.00 5.00 171.42) = 99.979% kept T HG LEU 71 - HB ILE 19 6.17 +/- 1.18 2.180% * 0.8756% (0.90 10.00 0.02 0.02) = 0.020% T HG2 LYS+ 74 - HB ILE 19 8.85 +/- 0.21 0.053% * 0.9013% (0.92 10.00 0.02 8.34) = 0.001% QB ALA 34 - HB ILE 19 7.49 +/- 0.86 0.152% * 0.0217% (0.22 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HB ILE 19 10.11 +/- 1.51 0.038% * 0.0816% (0.84 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB ILE 19 15.22 +/- 3.62 0.007% * 0.0553% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB ILE 19 15.58 +/- 1.09 0.002% * 0.0924% (0.95 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HB ILE 19 13.21 +/- 0.65 0.005% * 0.0366% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 91 - HB ILE 19 17.46 +/- 0.36 0.001% * 0.0816% (0.84 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HB ILE 19 23.93 +/- 0.71 0.000% * 0.1932% (0.20 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB ILE 19 19.59 +/- 0.92 0.000% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 94 (0.74, 2.00, 37.78 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.99, residual support = 171.4: * O T QD1 ILE 19 - HB ILE 19 2.90 +/- 0.07 97.224% * 99.6493% (1.00 10.00 3.99 171.42) = 99.998% kept QG2 VAL 18 - HB ILE 19 5.59 +/- 0.28 2.074% * 0.0724% (0.73 1.00 0.02 22.81) = 0.002% QG1 VAL 43 - HB ILE 19 7.25 +/- 0.72 0.483% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HB ILE 19 10.36 +/- 0.47 0.050% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HB ILE 19 8.79 +/- 0.49 0.134% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - HB ILE 19 11.46 +/- 0.98 0.030% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HB ILE 19 15.45 +/- 0.77 0.005% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.21 A, kept. Peak 95 (4.18, 1.42, 27.25 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 171.4: * O T HA ILE 19 - HG12 ILE 19 2.51 +/- 0.62 98.705% * 98.8520% (1.00 10.00 6.31 171.42) = 99.999% kept T HA ILE 19 - HG LEU 73 7.39 +/- 0.47 0.380% * 0.3228% (0.33 10.00 0.02 4.23) = 0.001% HA GLU- 25 - HG LEU 80 8.68 +/- 0.76 0.215% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HA SER 82 - HG LEU 80 7.15 +/- 0.67 0.502% * 0.0152% (0.15 1.00 0.02 0.21) = 0.000% T HA ILE 19 - HG LEU 80 13.55 +/- 1.26 0.008% * 0.4055% (0.41 10.00 0.02 0.02) = 0.000% HA THR 26 - HG12 ILE 19 10.74 +/- 0.46 0.045% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HA GLU- 25 - HG12 ILE 19 14.50 +/- 0.40 0.007% * 0.0913% (0.92 1.00 0.02 0.02) = 0.000% HA GLU- 25 - HG LEU 73 11.78 +/- 0.36 0.020% * 0.0298% (0.30 1.00 0.02 0.02) = 0.000% HA THR 26 - HG LEU 80 10.11 +/- 0.36 0.057% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HA THR 26 - HG LEU 73 10.22 +/- 0.27 0.052% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HA CYS 53 - HG12 ILE 19 18.89 +/- 0.75 0.001% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% HA CYS 53 - HG LEU 73 16.60 +/- 0.61 0.003% * 0.0290% (0.29 1.00 0.02 0.02) = 0.000% HA CYS 53 - HG LEU 80 17.55 +/- 1.33 0.002% * 0.0364% (0.37 1.00 0.02 0.02) = 0.000% HA SER 82 - HG12 ILE 19 21.88 +/- 0.64 0.000% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HA SER 82 - HG LEU 73 18.71 +/- 0.45 0.001% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 96 (2.00, 1.42, 27.25 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 171.4: * O T HB ILE 19 - HG12 ILE 19 2.67 +/- 0.29 93.698% * 98.3572% (1.00 10.00 5.31 171.42) = 99.984% kept T HB ILE 19 - HG LEU 73 4.74 +/- 0.49 4.357% * 0.3212% (0.33 10.00 0.02 4.23) = 0.015% HB2 GLN 17 - HG12 ILE 19 5.95 +/- 0.72 1.329% * 0.0557% (0.57 1.00 0.02 0.02) = 0.001% QB GLU- 15 - HG12 ILE 19 6.94 +/- 0.52 0.368% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG LEU 80 8.33 +/- 0.93 0.138% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% T HB ILE 19 - HG LEU 80 13.17 +/- 1.02 0.009% * 0.4034% (0.41 10.00 0.02 0.02) = 0.000% QB GLU- 15 - HG LEU 73 10.73 +/- 1.07 0.033% * 0.0182% (0.18 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG12 ILE 19 13.82 +/- 0.71 0.006% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG LEU 73 11.07 +/- 0.62 0.022% * 0.0182% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG12 ILE 19 12.60 +/- 1.77 0.013% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG12 ILE 19 14.99 +/- 0.59 0.003% * 0.0752% (0.76 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG LEU 73 13.30 +/- 0.35 0.007% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 73 15.34 +/- 0.84 0.003% * 0.0318% (0.32 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 73 17.33 +/- 0.77 0.002% * 0.0318% (0.32 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG12 ILE 19 21.30 +/- 0.67 0.000% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG12 ILE 19 19.59 +/- 0.87 0.001% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG LEU 73 14.92 +/- 0.92 0.004% * 0.0072% (0.07 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG LEU 80 18.36 +/- 1.29 0.001% * 0.0228% (0.23 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HG12 ILE 19 20.81 +/- 0.63 0.000% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HG LEU 73 17.64 +/- 0.68 0.001% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG LEU 80 19.92 +/- 1.16 0.001% * 0.0228% (0.23 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 80 22.25 +/- 1.08 0.000% * 0.0400% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 73 19.09 +/- 0.66 0.001% * 0.0132% (0.13 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG LEU 73 20.85 +/- 0.92 0.001% * 0.0156% (0.16 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG12 ILE 19 24.98 +/- 0.75 0.000% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HG LEU 80 23.02 +/- 1.56 0.000% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 80 23.52 +/- 1.66 0.000% * 0.0166% (0.17 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 80 26.76 +/- 1.04 0.000% * 0.0400% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG LEU 80 25.25 +/- 1.39 0.000% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG LEU 80 26.06 +/- 1.92 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 97 (1.42, 1.42, 27.25 ppm): 3 diagonal assignments: * HG12 ILE 19 - HG12 ILE 19 (1.00) kept HG LEU 80 - HG LEU 80 (0.40) kept HG LEU 73 - HG LEU 73 (0.11) kept Peak 98 (1.25, 1.42, 27.25 ppm): 33 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 171.4: * O T HG13 ILE 19 - HG12 ILE 19 1.75 +/- 0.00 99.366% * 96.9096% (1.00 10.00 5.31 171.42) = 99.997% kept T HG LEU 71 - HG12 ILE 19 6.47 +/- 1.62 0.285% * 0.8691% (0.90 10.00 0.02 0.02) = 0.003% T HG LEU 71 - HG LEU 73 6.44 +/- 1.47 0.125% * 0.2838% (0.29 10.00 0.02 0.02) = 0.000% T HG13 ILE 19 - HG LEU 73 6.62 +/- 0.74 0.044% * 0.3165% (0.33 10.00 0.02 4.23) = 0.000% QB ALA 34 - HG LEU 73 5.44 +/- 0.58 0.137% * 0.0070% (0.07 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HG12 ILE 19 10.49 +/- 2.05 0.004% * 0.0809% (0.84 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HG LEU 73 8.88 +/- 1.23 0.008% * 0.0264% (0.27 1.00 0.02 0.02) = 0.000% QB ALA 34 - HG12 ILE 19 8.54 +/- 0.97 0.010% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HG12 ILE 19 10.42 +/- 0.26 0.002% * 0.0895% (0.92 1.00 0.02 8.34) = 0.000% HG2 LYS+ 74 - HG LEU 73 8.97 +/- 0.32 0.006% * 0.0292% (0.30 1.00 0.02 41.13) = 0.000% HG2 LYS+ 74 - HG LEU 80 10.52 +/- 1.42 0.003% * 0.0367% (0.38 1.00 0.02 0.02) = 0.000% T HG13 ILE 19 - HG LEU 80 15.09 +/- 1.07 0.000% * 0.3975% (0.41 10.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG12 ILE 19 15.78 +/- 3.82 0.001% * 0.0549% (0.57 1.00 0.02 0.02) = 0.000% T HG LEU 71 - HG LEU 80 17.81 +/- 1.56 0.000% * 0.3565% (0.37 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG LEU 80 10.13 +/- 1.11 0.004% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG LEU 80 12.87 +/- 0.95 0.001% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG LEU 73 13.45 +/- 2.48 0.001% * 0.0179% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG LEU 73 12.77 +/- 0.84 0.001% * 0.0299% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG12 ILE 19 16.58 +/- 1.30 0.000% * 0.0917% (0.95 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HG12 ILE 19 14.43 +/- 0.64 0.000% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HG LEU 73 12.21 +/- 0.49 0.001% * 0.0119% (0.12 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HG LEU 80 14.41 +/- 1.22 0.000% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG LEU 73 15.84 +/- 0.77 0.000% * 0.0264% (0.27 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG12 ILE 19 19.11 +/- 0.43 0.000% * 0.0809% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 34 - HG LEU 80 14.52 +/- 0.53 0.000% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HG LEU 80 19.01 +/- 1.27 0.000% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG LEU 73 17.05 +/- 0.93 0.000% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG12 ILE 19 21.86 +/- 0.94 0.000% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG LEU 80 24.36 +/- 1.08 0.000% * 0.0376% (0.39 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG LEU 80 24.02 +/- 1.95 0.000% * 0.0225% (0.23 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG12 ILE 19 25.67 +/- 0.58 0.000% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG LEU 73 21.36 +/- 0.62 0.000% * 0.0063% (0.06 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG LEU 80 24.31 +/- 1.23 0.000% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 99 (0.74, 1.42, 27.25 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 4.12, residual support = 171.4: * O T QD1 ILE 19 - HG12 ILE 19 2.16 +/- 0.00 84.709% * 98.4260% (1.00 10.00 4.12 171.42) = 99.996% kept QG1 VAL 43 - HG LEU 73 3.41 +/- 0.86 14.423% * 0.0156% (0.16 1.00 0.02 8.37) = 0.003% T QD1 ILE 19 - HG LEU 73 6.19 +/- 0.53 0.191% * 0.3214% (0.33 10.00 0.02 4.23) = 0.001% QG2 VAL 18 - HG12 ILE 19 5.99 +/- 0.30 0.197% * 0.0715% (0.73 1.00 0.02 22.81) = 0.000% QG1 VAL 41 - HG LEU 73 5.73 +/- 0.43 0.276% * 0.0099% (0.10 1.00 0.02 0.58) = 0.000% QG2 VAL 18 - HG LEU 73 7.12 +/- 0.48 0.074% * 0.0233% (0.24 1.00 0.02 0.02) = 0.000% T QD1 ILE 19 - HG LEU 80 11.96 +/- 0.95 0.003% * 0.4037% (0.41 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - HG12 ILE 19 9.26 +/- 0.79 0.015% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 80 8.93 +/- 0.92 0.020% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% T QD1 LEU 98 - HG12 ILE 19 13.23 +/- 1.09 0.002% * 0.1948% (0.20 10.00 0.02 0.02) = 0.000% QD1 LEU 98 - HG LEU 73 7.66 +/- 0.86 0.055% * 0.0064% (0.06 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HG12 ILE 19 11.62 +/- 0.56 0.004% * 0.0822% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HG12 ILE 19 10.15 +/- 0.77 0.009% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 73 10.29 +/- 0.61 0.008% * 0.0268% (0.27 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HG LEU 80 10.44 +/- 0.78 0.008% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% T QD1 LEU 98 - HG LEU 80 14.46 +/- 1.30 0.001% * 0.0799% (0.08 10.00 0.02 0.02) = 0.000% QD2 LEU 104 - HG LEU 73 12.36 +/- 0.73 0.003% * 0.0310% (0.32 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HG LEU 80 12.95 +/- 1.00 0.002% * 0.0293% (0.30 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HG12 ILE 19 16.71 +/- 0.97 0.000% * 0.0950% (0.97 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HG LEU 80 14.74 +/- 0.70 0.001% * 0.0125% (0.13 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HG LEU 80 20.70 +/- 1.24 0.000% * 0.0390% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 100 (4.18, 1.25, 27.25 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 171.4: * O T HA ILE 19 - HG13 ILE 19 3.04 +/- 0.54 99.628% * 98.6722% (1.00 10.00 5.75 171.42) = 100.000% kept T HA ILE 19 - HG LEU 71 8.48 +/- 1.02 0.232% * 0.1414% (0.14 10.00 0.02 0.02) = 0.000% T HA CYS 53 - HG13 ILE 19 19.01 +/- 0.69 0.002% * 0.8849% (0.90 10.00 0.02 0.02) = 0.000% HA THR 26 - HG13 ILE 19 10.63 +/- 0.33 0.079% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HA GLU- 25 - HG13 ILE 19 14.32 +/- 0.36 0.014% * 0.0911% (0.92 1.00 0.02 0.02) = 0.000% T HA CYS 53 - HG LEU 71 21.43 +/- 0.99 0.001% * 0.1268% (0.13 10.00 0.02 0.02) = 0.000% HA GLU- 25 - HG LEU 71 15.11 +/- 1.49 0.009% * 0.0131% (0.13 1.00 0.02 0.02) = 0.000% HA THR 26 - HG LEU 71 12.19 +/- 1.43 0.033% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HA SER 82 - HG13 ILE 19 21.96 +/- 0.60 0.001% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HA SER 82 - HG LEU 71 24.31 +/- 1.38 0.000% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 101 (2.00, 1.25, 27.25 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 171.4: * O T HB ILE 19 - HG13 ILE 19 2.43 +/- 0.31 95.582% * 98.7569% (1.00 10.00 5.00 171.42) = 99.996% kept T HB ILE 19 - HG LEU 71 6.17 +/- 1.18 2.135% * 0.1416% (0.14 10.00 0.02 0.02) = 0.003% HB2 GLN 17 - HG13 ILE 19 6.32 +/- 0.65 0.676% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG13 ILE 19 6.70 +/- 0.59 0.270% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG LEU 71 6.23 +/- 1.70 1.271% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG13 ILE 19 13.57 +/- 0.64 0.004% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG LEU 71 10.43 +/- 1.10 0.027% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG13 ILE 19 12.38 +/- 1.69 0.009% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG13 ILE 19 14.93 +/- 0.57 0.002% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 71 11.86 +/- 1.29 0.009% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG13 ILE 19 24.80 +/- 0.86 0.000% * 0.4807% (0.49 10.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG LEU 71 11.28 +/- 1.31 0.011% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG13 ILE 19 21.08 +/- 0.85 0.000% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG LEU 71 16.49 +/- 1.53 0.002% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG13 ILE 19 19.74 +/- 0.75 0.000% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HG13 ILE 19 20.70 +/- 0.62 0.000% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG LEU 71 24.82 +/- 0.87 0.000% * 0.0689% (0.07 10.00 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 71 20.56 +/- 0.79 0.000% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HG LEU 71 21.16 +/- 0.77 0.000% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 71 21.93 +/- 0.89 0.000% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 102 (1.42, 1.25, 27.25 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 171.4: * O T HG12 ILE 19 - HG13 ILE 19 1.75 +/- 0.00 99.520% * 97.7565% (1.00 10.00 5.31 171.42) = 99.999% kept T HG12 ILE 19 - HG LEU 71 6.47 +/- 1.62 0.285% * 0.1401% (0.14 10.00 0.02 0.02) = 0.000% T HG LEU 73 - HG13 ILE 19 6.62 +/- 0.74 0.044% * 0.3335% (0.34 10.00 0.02 4.23) = 0.000% T HG LEU 73 - HG LEU 71 6.44 +/- 1.47 0.125% * 0.0478% (0.05 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG13 ILE 19 8.48 +/- 0.47 0.008% * 0.0553% (0.57 1.00 0.02 8.34) = 0.000% T HG LEU 80 - HG13 ILE 19 15.09 +/- 1.07 0.000% * 0.9582% (0.98 10.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG13 ILE 19 11.00 +/- 1.26 0.002% * 0.0710% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 61 - HG13 ILE 19 11.14 +/- 0.86 0.002% * 0.0848% (0.87 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG LEU 71 9.02 +/- 1.17 0.008% * 0.0102% (0.10 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HG13 ILE 19 14.25 +/- 0.78 0.000% * 0.0514% (0.53 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HG13 ILE 19 15.57 +/- 0.63 0.000% * 0.0747% (0.76 1.00 0.02 0.02) = 0.000% T HG LEU 80 - HG LEU 71 17.81 +/- 1.56 0.000% * 0.1374% (0.14 10.00 0.02 0.02) = 0.000% QB LEU 98 - HG13 ILE 19 13.88 +/- 0.78 0.000% * 0.0302% (0.31 1.00 0.02 0.02) = 0.000% QB LEU 98 - HG LEU 71 10.70 +/- 0.46 0.002% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG LEU 71 12.45 +/- 1.31 0.001% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG13 ILE 19 18.54 +/- 0.70 0.000% * 0.0969% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 61 - HG LEU 71 13.37 +/- 0.81 0.001% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HG LEU 71 14.14 +/- 0.85 0.000% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HG13 ILE 19 22.04 +/- 2.34 0.000% * 0.0593% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HG LEU 71 18.28 +/- 1.40 0.000% * 0.0107% (0.11 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HG13 ILE 19 21.08 +/- 1.29 0.000% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HG LEU 71 19.85 +/- 2.53 0.000% * 0.0085% (0.09 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG LEU 71 19.83 +/- 0.88 0.000% * 0.0139% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HG LEU 71 16.68 +/- 0.99 0.000% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 103 (1.25, 1.25, 27.25 ppm): 2 diagonal assignments: * HG13 ILE 19 - HG13 ILE 19 (1.00) kept HG LEU 71 - HG LEU 71 (0.13) kept Peak 104 (0.74, 1.25, 27.25 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 3.99, residual support = 171.4: * O T QD1 ILE 19 - HG13 ILE 19 2.16 +/- 0.00 98.908% * 99.4572% (1.00 10.00 3.99 171.42) = 99.999% kept T QD1 ILE 19 - HG LEU 71 5.55 +/- 0.83 0.536% * 0.1426% (0.14 10.00 0.02 0.02) = 0.001% QG2 VAL 18 - HG13 ILE 19 6.05 +/- 0.42 0.230% * 0.0722% (0.73 1.00 0.02 22.81) = 0.000% QG1 VAL 43 - HG13 ILE 19 8.89 +/- 0.79 0.024% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HG LEU 71 6.21 +/- 0.40 0.194% * 0.0044% (0.04 1.00 0.02 2.75) = 0.000% QG1 VAL 41 - HG13 ILE 19 9.59 +/- 0.83 0.015% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HG LEU 71 8.14 +/- 1.04 0.052% * 0.0069% (0.07 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HG13 ILE 19 11.76 +/- 0.35 0.004% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HG LEU 71 8.93 +/- 0.74 0.023% * 0.0104% (0.10 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HG13 ILE 19 16.21 +/- 0.80 0.001% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - HG13 ILE 19 12.80 +/- 1.16 0.003% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HG LEU 71 12.85 +/- 0.93 0.003% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - HG LEU 71 10.62 +/- 0.71 0.008% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 71 14.69 +/- 0.83 0.001% * 0.0119% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 105 (4.18, 0.74, 12.33 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.73, residual support = 171.4: * T HA ILE 19 - QD1 ILE 19 3.12 +/- 0.11 99.306% * 99.7561% (1.00 10.00 4.73 171.42) = 100.000% kept HA THR 26 - QD1 ILE 19 7.32 +/- 0.37 0.626% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA GLU- 25 - QD1 ILE 19 10.74 +/- 0.41 0.061% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HA CYS 53 - QD1 ILE 19 17.08 +/- 0.60 0.004% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HA SER 82 - QD1 ILE 19 17.68 +/- 0.73 0.003% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 106 (2.00, 0.74, 12.33 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.99, residual support = 171.4: * O T HB ILE 19 - QD1 ILE 19 2.90 +/- 0.07 98.030% * 99.4654% (1.00 10.00 3.99 171.42) = 99.999% kept QB GLU- 15 - QD1 ILE 19 6.25 +/- 0.53 1.113% * 0.0563% (0.57 1.00 0.02 0.02) = 0.001% HB2 GLN 17 - QD1 ILE 19 6.58 +/- 0.41 0.779% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD1 ILE 19 11.07 +/- 0.58 0.034% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD1 ILE 19 12.87 +/- 0.60 0.013% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD1 ILE 19 11.85 +/- 1.41 0.027% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD1 ILE 19 19.00 +/- 0.70 0.001% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QD1 ILE 19 18.07 +/- 0.64 0.002% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QD1 ILE 19 18.92 +/- 0.50 0.001% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - QD1 ILE 19 22.25 +/- 0.75 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 107 (1.42, 0.74, 12.33 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.12, residual support = 171.4: * O T HG12 ILE 19 - QD1 ILE 19 2.16 +/- 0.00 99.708% * 97.8860% (1.00 10.00 4.12 171.42) = 99.999% kept T HG LEU 73 - QD1 ILE 19 6.19 +/- 0.53 0.213% * 0.3339% (0.34 10.00 0.02 4.23) = 0.001% T HG LEU 80 - QD1 ILE 19 11.96 +/- 0.95 0.004% * 0.9595% (0.98 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 ILE 19 7.68 +/- 0.34 0.051% * 0.0554% (0.57 1.00 0.02 8.34) = 0.000% T QB LEU 98 - QD1 ILE 19 12.35 +/- 0.61 0.003% * 0.3021% (0.31 10.00 0.02 0.02) = 0.000% QB ALA 61 - QD1 ILE 19 10.68 +/- 0.69 0.008% * 0.0849% (0.87 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 ILE 19 10.96 +/- 1.04 0.007% * 0.0711% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD1 ILE 19 12.65 +/- 0.71 0.003% * 0.0748% (0.76 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QD1 ILE 19 13.57 +/- 0.65 0.002% * 0.0515% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD1 ILE 19 16.57 +/- 0.59 0.001% * 0.0970% (0.99 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 ILE 19 20.10 +/- 1.89 0.000% * 0.0594% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 ILE 19 18.40 +/- 0.97 0.000% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 108 (1.25, 0.74, 12.33 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 3.99, residual support = 171.4: * O T HG13 ILE 19 - QD1 ILE 19 2.16 +/- 0.00 99.268% * 98.6077% (1.00 10.00 3.99 171.42) = 99.995% kept T HG LEU 71 - QD1 ILE 19 5.55 +/- 0.83 0.539% * 0.8843% (0.90 10.00 0.02 0.02) = 0.005% QB ALA 34 - QD1 ILE 19 6.93 +/- 0.90 0.136% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% QG2 THR 39 - QD1 ILE 19 9.12 +/- 1.41 0.026% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - QD1 ILE 19 9.62 +/- 0.28 0.013% * 0.0910% (0.92 1.00 0.02 8.34) = 0.000% HG3 LYS+ 38 - QD1 ILE 19 13.03 +/- 3.19 0.014% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - QD1 ILE 19 14.45 +/- 0.93 0.001% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QD1 ILE 19 13.20 +/- 0.54 0.002% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 91 - QD1 ILE 19 16.48 +/- 0.41 0.001% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD1 ILE 19 18.28 +/- 1.03 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QD1 ILE 19 22.73 +/- 0.56 0.000% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 109 (0.74, 0.74, 12.33 ppm): 1 diagonal assignment: * QD1 ILE 19 - QD1 ILE 19 (1.00) kept Peak 110 (4.63, 4.63, 51.23 ppm): 1 diagonal assignment: * HA ALA 20 - HA ALA 20 (1.00) kept Peak 111 (1.14, 4.63, 51.23 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 15.2: * O T QB ALA 20 - HA ALA 20 2.11 +/- 0.00 99.997% * 99.6998% (1.00 10.00 2.31 15.24) = 100.000% kept HB3 LEU 31 - HA ALA 20 13.70 +/- 0.51 0.001% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HA ALA 20 14.23 +/- 0.49 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA ALA 20 17.36 +/- 0.79 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HA ALA 20 18.00 +/- 0.63 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HA ALA 20 23.39 +/- 0.96 0.000% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA ALA 20 21.84 +/- 0.87 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 112 (4.63, 1.14, 19.25 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 15.2: * O T HA ALA 20 - QB ALA 20 2.11 +/- 0.00 99.991% * 99.9427% (1.00 10.00 2.31 15.24) = 100.000% kept HA LEU 71 - QB ALA 20 9.94 +/- 0.23 0.009% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - QB ALA 20 19.90 +/- 0.66 0.000% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 113 (1.14, 1.14, 19.25 ppm): 1 diagonal assignment: * QB ALA 20 - QB ALA 20 (1.00) kept Peak 114 (4.59, 4.59, 57.78 ppm): 1 diagonal assignment: * HA CYS 21 - HA CYS 21 (1.00) kept Peak 115 (3.08, 4.59, 57.78 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 2.75, residual support = 28.9: * O T HB2 CYS 21 - HA CYS 21 2.80 +/- 0.26 99.989% * 99.9059% (1.00 10.00 2.75 28.93) = 100.000% kept HB2 PHE 45 - HA CYS 21 13.31 +/- 0.53 0.010% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - HA CYS 21 24.27 +/- 0.62 0.000% * 0.0566% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 116 (2.60, 4.59, 57.78 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 2.53, residual support = 28.9: * O T HB3 CYS 21 - HA CYS 21 2.37 +/- 0.09 99.999% * 99.9348% (0.69 10.00 2.53 28.93) = 100.000% kept HG2 MET 96 - HA CYS 21 15.99 +/- 0.92 0.001% * 0.0652% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 118 (3.08, 3.08, 28.30 ppm): 1 diagonal assignment: * HB2 CYS 21 - HB2 CYS 21 (1.00) kept Peak 119 (2.60, 3.08, 28.30 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 2.46, residual support = 28.9: * O T HB3 CYS 21 - HB2 CYS 21 1.75 +/- 0.00 99.999% * 99.9348% (0.69 10.00 2.46 28.93) = 100.000% kept HG2 MET 96 - HB2 CYS 21 13.36 +/- 0.99 0.001% * 0.0652% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 121 (3.08, 2.60, 28.30 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 2.46, residual support = 28.9: * O T HB2 CYS 21 - HB3 CYS 21 1.75 +/- 0.00 99.999% * 99.9059% (0.69 10.00 2.46 28.93) = 100.000% kept HB2 PHE 45 - HB3 CYS 21 12.26 +/- 0.57 0.001% * 0.0375% (0.26 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - HB3 CYS 21 23.45 +/- 0.73 0.000% * 0.0566% (0.39 1.00 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 122 (2.60, 2.60, 28.30 ppm): 1 diagonal assignment: * HB3 CYS 21 - HB3 CYS 21 (0.47) kept Peak 123 (4.68, 4.68, 56.96 ppm): 1 diagonal assignment: * HA HIS 22 - HA HIS 22 (0.89) kept Peak 124 (3.50, 4.68, 56.96 ppm): 3 chemical-shift based assignments, quality = 0.757, support = 2.29, residual support = 33.3: * O T HB2 HIS 22 - HA HIS 22 2.43 +/- 0.03 100.000% * 99.8331% (0.76 10.00 2.29 33.27) = 100.000% kept HA LEU 63 - HA HIS 22 20.46 +/- 0.54 0.000% * 0.1244% (0.94 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - HA HIS 22 22.51 +/- 1.65 0.000% * 0.0425% (0.32 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 125 (3.24, 4.68, 56.96 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 3.44, residual support = 33.3: * O T HB3 HIS 22 - HA HIS 22 3.03 +/- 0.00 99.998% * 99.9165% (0.95 10.00 3.44 33.27) = 100.000% kept HD3 ARG+ 54 - HA HIS 22 19.68 +/- 2.05 0.002% * 0.0835% (0.79 1.00 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 126 (4.68, 3.50, 29.58 ppm): 3 chemical-shift based assignments, quality = 0.757, support = 2.29, residual support = 33.3: * O T HA HIS 22 - HB2 HIS 22 2.43 +/- 0.03 99.997% * 99.7956% (0.76 10.00 2.29 33.27) = 100.000% kept HA VAL 43 - HB2 HIS 22 13.98 +/- 0.38 0.003% * 0.0998% (0.76 1.00 0.02 0.02) = 0.000% HA ASN 69 - HB2 HIS 22 23.02 +/- 0.40 0.000% * 0.1046% (0.79 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 127 (3.50, 3.50, 29.58 ppm): 1 diagonal assignment: * HB2 HIS 22 - HB2 HIS 22 (0.64) kept Peak 128 (3.24, 3.50, 29.58 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 4.26, residual support = 33.3: * O T HB3 HIS 22 - HB2 HIS 22 1.75 +/- 0.00 100.000% * 99.9165% (0.80 10.00 4.26 33.27) = 100.000% kept HD3 ARG+ 54 - HB2 HIS 22 20.71 +/- 2.27 0.000% * 0.0835% (0.67 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 129 (4.68, 3.24, 29.58 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 3.44, residual support = 33.3: * O T HA HIS 22 - HB3 HIS 22 3.03 +/- 0.00 99.988% * 99.7956% (0.95 10.00 3.44 33.27) = 100.000% kept HA VAL 43 - HB3 HIS 22 13.78 +/- 0.38 0.011% * 0.0998% (0.95 1.00 0.02 0.02) = 0.000% HA ASN 69 - HB3 HIS 22 22.01 +/- 0.39 0.001% * 0.1046% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 130 (3.50, 3.24, 29.58 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.26, residual support = 33.3: * O T HB2 HIS 22 - HB3 HIS 22 1.75 +/- 0.00 100.000% * 99.8331% (0.80 10.00 4.26 33.27) = 100.000% kept HA LEU 63 - HB3 HIS 22 22.19 +/- 0.57 0.000% * 0.1244% (1.00 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - HB3 HIS 22 23.72 +/- 1.73 0.000% * 0.0425% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 131 (3.24, 3.24, 29.58 ppm): 1 diagonal assignment: * HB3 HIS 22 - HB3 HIS 22 (1.00) kept Peak 132 (4.83, 4.83, 58.62 ppm): 1 diagonal assignment: * HA THR 23 - HA THR 23 (0.64) kept Peak 133 (1.28, 4.83, 58.62 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 3.25, residual support = 19.3: * O T QG2 THR 23 - HA THR 23 2.28 +/- 0.23 99.979% * 99.3383% (0.80 10.00 3.25 19.33) = 100.000% kept QG2 THR 77 - HA THR 23 10.35 +/- 0.64 0.015% * 0.0276% (0.22 1.00 0.02 0.02) = 0.000% T QB ALA 91 - HA THR 23 14.80 +/- 0.65 0.002% * 0.2212% (0.18 10.00 0.02 0.02) = 0.000% QB ALA 34 - HA THR 23 13.63 +/- 0.38 0.003% * 0.0830% (0.67 1.00 0.02 0.02) = 0.000% T QG2 THR 39 - HA THR 23 18.27 +/- 1.16 0.000% * 0.2212% (0.18 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA THR 23 15.90 +/- 0.57 0.001% * 0.0643% (0.52 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA THR 23 22.93 +/- 2.09 0.000% * 0.0445% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.01 A, kept. Peak 134 (4.83, 1.28, 21.81 ppm): 12 chemical-shift based assignments, quality = 0.765, support = 3.25, residual support = 19.3: * O T HA THR 23 - QG2 THR 23 2.28 +/- 0.23 43.420% * 94.1523% (0.80 10.00 3.25 19.33) = 93.209% kept O HB THR 23 - QG2 THR 23 2.16 +/- 0.01 56.094% * 5.3094% (0.28 1.00 3.25 19.33) = 6.790% kept HA LEU 80 - QG2 THR 23 5.06 +/- 0.61 0.449% * 0.0483% (0.41 1.00 0.02 7.25) = 0.000% HA ASP- 78 - QG2 THR 23 9.95 +/- 0.46 0.006% * 0.1165% (0.99 1.00 0.02 0.02) = 0.000% HA ASP- 78 - QB ALA 91 8.45 +/- 1.29 0.027% * 0.0123% (0.10 1.00 0.02 0.02) = 0.000% T HA THR 23 - QB ALA 91 14.80 +/- 0.65 0.001% * 0.0990% (0.08 10.00 0.02 0.02) = 0.000% T HA THR 23 - QG2 THR 39 18.27 +/- 1.16 0.000% * 0.2096% (0.18 10.00 0.02 0.02) = 0.000% HA LEU 80 - QB ALA 91 12.18 +/- 0.55 0.002% * 0.0051% (0.04 1.00 0.02 0.02) = 0.000% HB THR 23 - QG2 THR 39 18.38 +/- 1.18 0.000% * 0.0073% (0.06 1.00 0.02 0.02) = 0.000% HA ASP- 78 - QG2 THR 39 23.12 +/- 1.09 0.000% * 0.0259% (0.22 1.00 0.02 0.02) = 0.000% HB THR 23 - QB ALA 91 16.90 +/- 0.71 0.000% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HA LEU 80 - QG2 THR 39 20.89 +/- 1.13 0.000% * 0.0108% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 135 (1.28, 1.28, 21.81 ppm): 3 diagonal assignments: * QG2 THR 23 - QG2 THR 23 (1.00) kept QG2 THR 39 - QG2 THR 39 (0.05) kept QB ALA 91 - QB ALA 91 (0.02) kept Peak 136 (3.77, 3.77, 66.14 ppm): 1 diagonal assignment: * HA VAL 24 - HA VAL 24 (1.00) kept Peak 137 (1.10, 3.77, 66.14 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.41, residual support = 65.6: * O T QG1 VAL 24 - HA VAL 24 2.53 +/- 0.53 99.928% * 99.7332% (1.00 10.00 3.41 65.59) = 100.000% kept HB3 LEU 31 - HA VAL 24 9.46 +/- 0.37 0.070% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HA VAL 24 17.51 +/- 0.45 0.002% * 0.0833% (0.84 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA VAL 24 22.72 +/- 0.58 0.000% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA VAL 24 27.26 +/- 0.73 0.000% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.13 A, kept. Peak 138 (3.77, 1.10, 23.10 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.41, residual support = 65.6: * O T HA VAL 24 - QG1 VAL 24 2.53 +/- 0.53 99.997% * 99.8757% (1.00 10.00 3.41 65.59) = 100.000% kept HA LYS+ 38 - QG1 VAL 24 17.13 +/- 0.89 0.002% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 61 - QG1 VAL 24 17.31 +/- 1.25 0.001% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - QG1 VAL 24 21.09 +/- 1.12 0.000% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.03 A, kept. Peak 139 (1.10, 1.10, 23.10 ppm): 1 diagonal assignment: * QG1 VAL 24 - QG1 VAL 24 (1.00) kept Peak 140 (4.18, 4.18, 61.45 ppm): 2 diagonal assignments: * HA GLU- 25 - HA GLU- 25 (1.00) kept HA SER 82 - HA SER 82 (0.20) kept Peak 141 (2.20, 4.18, 61.45 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.13, residual support = 126.2: * O T HB2 GLU- 25 - HA GLU- 25 2.98 +/- 0.03 99.964% * 99.2829% (1.00 10.00 5.13 126.19) = 100.000% kept T HB2 GLU- 25 - HA SER 82 12.51 +/- 1.22 0.023% * 0.3216% (0.32 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HA GLU- 25 15.68 +/- 0.74 0.005% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA GLU- 25 18.15 +/- 1.43 0.002% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA GLU- 25 20.71 +/- 0.45 0.001% * 0.0939% (0.95 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLU- 25 19.75 +/- 1.52 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA SER 82 18.96 +/- 0.79 0.002% * 0.0182% (0.18 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA SER 82 23.59 +/- 1.10 0.000% * 0.0315% (0.32 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLU- 25 21.92 +/- 0.82 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA SER 82 27.70 +/- 0.52 0.000% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA SER 82 29.87 +/- 1.82 0.000% * 0.0110% (0.11 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA SER 82 30.78 +/- 1.02 0.000% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 142 (2.01, 4.18, 61.45 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 126.2: * O T HB3 GLU- 25 - HA GLU- 25 2.75 +/- 0.04 99.858% * 98.0202% (1.00 10.00 5.00 126.19) = 100.000% kept T HB ILE 19 - HA GLU- 25 12.89 +/- 0.41 0.010% * 0.7491% (0.76 10.00 0.02 0.02) = 0.000% T HB3 GLU- 25 - HA SER 82 12.08 +/- 0.93 0.016% * 0.3175% (0.32 10.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 25 8.98 +/- 1.09 0.112% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% T HB ILE 19 - HA SER 82 20.00 +/- 0.52 0.001% * 0.2427% (0.25 10.00 0.02 0.02) = 0.000% QB GLU- 15 - HA GLU- 25 18.34 +/- 0.96 0.001% * 0.0927% (0.95 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLU- 25 19.78 +/- 0.28 0.001% * 0.0927% (0.95 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA GLU- 25 25.48 +/- 0.79 0.000% * 0.0819% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLU- 25 25.58 +/- 1.15 0.000% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 25 26.22 +/- 0.89 0.000% * 0.0673% (0.69 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA SER 82 18.99 +/- 1.28 0.001% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLU- 25 29.64 +/- 1.04 0.000% * 0.0879% (0.90 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA SER 82 25.08 +/- 0.59 0.000% * 0.0300% (0.31 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA SER 82 25.07 +/- 0.62 0.000% * 0.0265% (0.27 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA SER 82 26.02 +/- 0.91 0.000% * 0.0300% (0.31 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA SER 82 28.08 +/- 0.70 0.000% * 0.0285% (0.29 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA SER 82 32.70 +/- 1.38 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA SER 82 33.29 +/- 0.62 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 143 (2.52, 4.18, 61.45 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 126.2: * O T HG2 GLU- 25 - HA GLU- 25 2.13 +/- 0.23 99.982% * 99.4877% (1.00 10.00 4.31 126.19) = 100.000% kept T HG2 GLU- 25 - HA SER 82 12.97 +/- 1.17 0.003% * 0.3223% (0.32 10.00 0.02 0.02) = 0.000% HB3 TRP 87 - HA SER 82 9.72 +/- 0.10 0.014% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HB3 TRP 87 - HA GLU- 25 16.36 +/- 1.93 0.001% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HB3 PHE 95 - HA GLU- 25 20.33 +/- 0.62 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB3 PHE 95 - HA SER 82 21.90 +/- 0.59 0.000% * 0.0110% (0.11 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HA GLU- 25 32.68 +/- 0.54 0.000% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HG2 GLN 116 - HA GLU- 25 31.38 +/- 0.75 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HA SER 82 32.98 +/- 0.58 0.000% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% HG2 GLN 116 - HA SER 82 32.14 +/- 0.83 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 144 (2.33, 4.18, 61.45 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 3.72, residual support = 126.2: * O T HG3 GLU- 25 - HA GLU- 25 3.34 +/- 0.08 99.817% * 99.2510% (1.00 10.00 3.72 126.19) = 100.000% kept T HG3 GLU- 25 - HA SER 82 12.75 +/- 0.84 0.037% * 0.3215% (0.32 10.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA SER 82 10.71 +/- 0.44 0.097% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA GLU- 25 13.58 +/- 1.07 0.025% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 25 16.35 +/- 0.98 0.008% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HA SER 82 16.74 +/- 2.73 0.010% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA SER 82 20.52 +/- 1.19 0.002% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HA GLU- 25 23.12 +/- 2.08 0.001% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 25 26.01 +/- 0.97 0.000% * 0.0939% (0.95 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HA GLU- 25 24.47 +/- 0.98 0.001% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HA SER 82 24.09 +/- 1.12 0.001% * 0.0169% (0.17 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HA GLU- 25 28.27 +/- 0.68 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA SER 82 28.29 +/- 1.04 0.000% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HA SER 82 28.67 +/- 0.62 0.000% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.23 A, kept. Peak 145 (4.18, 2.20, 28.95 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.13, residual support = 126.2: * O T HA GLU- 25 - HB2 GLU- 25 2.98 +/- 0.03 99.967% * 99.2383% (1.00 10.00 5.13 126.19) = 100.000% kept T HA SER 82 - HB2 GLU- 25 12.51 +/- 1.22 0.023% * 0.6019% (0.61 10.00 0.02 0.02) = 0.000% HA ILE 19 - HB2 GLU- 25 14.06 +/- 0.27 0.009% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HA CYS 53 - HB2 GLU- 25 24.33 +/- 0.67 0.000% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 146 (2.20, 2.20, 28.95 ppm): 1 diagonal assignment: * HB2 GLU- 25 - HB2 GLU- 25 (1.00) kept Peak 147 (2.01, 2.20, 28.95 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.13, residual support = 126.2: * O T HB3 GLU- 25 - HB2 GLU- 25 1.75 +/- 0.00 99.993% * 97.2368% (1.00 10.00 5.13 126.19) = 100.000% kept HG3 GLN 30 - HB2 GLU- 25 9.36 +/- 1.16 0.006% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% T QB GLU- 15 - HB2 GLU- 25 18.51 +/- 0.86 0.000% * 0.9198% (0.95 10.00 0.02 0.02) = 0.000% T HB2 GLN 17 - HB2 GLU- 25 19.47 +/- 0.29 0.000% * 0.9198% (0.95 10.00 0.02 0.02) = 0.000% HB ILE 19 - HB2 GLU- 25 13.10 +/- 0.50 0.001% * 0.0743% (0.76 1.00 0.02 0.02) = 0.000% T HB3 PRO 68 - HB2 GLU- 25 26.15 +/- 1.36 0.000% * 0.5898% (0.61 10.00 0.02 0.02) = 0.000% QB GLU- 114 - HB2 GLU- 25 26.88 +/- 0.80 0.000% * 0.0812% (0.84 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HB2 GLU- 25 26.97 +/- 0.78 0.000% * 0.0668% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB2 GLU- 25 31.03 +/- 1.03 0.000% * 0.0872% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 148 (2.52, 2.20, 28.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 126.2: * O T HG2 GLU- 25 - HB2 GLU- 25 2.89 +/- 0.20 99.997% * 99.8559% (1.00 10.00 4.44 126.19) = 100.000% kept HB3 TRP 87 - HB2 GLU- 25 17.65 +/- 2.02 0.003% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB3 PHE 95 - HB2 GLU- 25 21.78 +/- 0.65 0.001% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 GLU- 25 33.69 +/- 0.60 0.000% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HG2 GLN 116 - HB2 GLU- 25 32.38 +/- 0.81 0.000% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 149 (2.33, 2.20, 28.95 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.86, residual support = 126.2: * O T HG3 GLU- 25 - HB2 GLU- 25 2.74 +/- 0.09 99.987% * 99.6757% (1.00 10.00 3.86 126.19) = 100.000% kept HB2 GLU- 79 - HB2 GLU- 25 12.93 +/- 1.13 0.011% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HB2 GLU- 25 17.71 +/- 1.01 0.002% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HB2 GLU- 25 23.92 +/- 2.14 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HB2 GLU- 25 26.51 +/- 1.10 0.000% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HB2 GLU- 25 25.78 +/- 1.04 0.000% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB2 GLU- 25 28.69 +/- 0.80 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 150 (4.18, 2.01, 28.95 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 126.2: * O T HA GLU- 25 - HB3 GLU- 25 2.75 +/- 0.04 99.980% * 98.4268% (1.00 10.00 5.00 126.19) = 100.000% kept T HA SER 82 - HB3 GLU- 25 12.08 +/- 0.93 0.016% * 0.5970% (0.61 10.00 0.02 0.02) = 0.000% T HA ILE 19 - HB3 GLU- 25 14.66 +/- 0.44 0.004% * 0.9086% (0.92 10.00 0.02 0.02) = 0.000% HA CYS 53 - HB3 GLU- 25 24.49 +/- 0.63 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 151 (2.20, 2.01, 28.95 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.13, residual support = 126.2: * O T HB2 GLU- 25 - HB3 GLU- 25 1.75 +/- 0.00 100.000% * 98.0062% (1.00 10.00 5.13 126.19) = 100.000% kept T QG GLN 17 - HB3 GLU- 25 18.44 +/- 1.53 0.000% * 0.9607% (0.98 10.00 0.02 0.02) = 0.000% T HB VAL 70 - HB3 GLU- 25 22.23 +/- 0.61 0.000% * 0.9271% (0.95 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HB3 GLU- 25 17.57 +/- 0.65 0.000% * 0.0555% (0.57 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB3 GLU- 25 21.73 +/- 1.68 0.000% * 0.0334% (0.34 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 GLU- 25 24.15 +/- 0.99 0.000% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 152 (2.01, 2.01, 28.95 ppm): 1 diagonal assignment: * HB3 GLU- 25 - HB3 GLU- 25 (1.00) kept Peak 153 (2.52, 2.01, 28.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 126.2: * O T HG2 GLU- 25 - HB3 GLU- 25 2.82 +/- 0.10 99.997% * 99.8559% (1.00 10.00 4.44 126.19) = 100.000% kept HB3 TRP 87 - HB3 GLU- 25 17.23 +/- 1.82 0.003% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB3 PHE 95 - HB3 GLU- 25 21.88 +/- 0.54 0.000% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB3 GLU- 25 33.92 +/- 0.48 0.000% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HG2 GLN 116 - HB3 GLU- 25 32.63 +/- 0.75 0.000% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 154 (2.33, 2.01, 28.95 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.87, residual support = 126.2: * O T HG3 GLU- 25 - HB3 GLU- 25 2.30 +/- 0.05 99.996% * 99.2075% (1.00 10.00 3.87 126.19) = 100.000% kept HB2 GLU- 79 - HB3 GLU- 25 13.12 +/- 1.03 0.003% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% T QG GLU- 114 - HB3 GLU- 25 25.83 +/- 1.03 0.000% * 0.5220% (0.53 10.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HB3 GLU- 25 17.98 +/- 1.31 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HB3 GLU- 25 23.78 +/- 2.18 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HB3 GLU- 25 26.53 +/- 1.04 0.000% * 0.0938% (0.95 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB3 GLU- 25 29.03 +/- 0.73 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.00 A, kept. Peak 155 (4.18, 2.52, 37.82 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 126.2: * O T HA GLU- 25 - HG2 GLU- 25 2.13 +/- 0.23 99.996% * 99.2383% (1.00 10.00 4.31 126.19) = 100.000% kept T HA SER 82 - HG2 GLU- 25 12.97 +/- 1.17 0.003% * 0.6019% (0.61 10.00 0.02 0.02) = 0.000% HA ILE 19 - HG2 GLU- 25 16.03 +/- 0.23 0.001% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HA CYS 53 - HG2 GLU- 25 25.69 +/- 0.71 0.000% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 156 (2.20, 2.52, 37.82 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 126.2: * O T HB2 GLU- 25 - HG2 GLU- 25 2.89 +/- 0.20 99.995% * 99.7000% (1.00 10.00 4.44 126.19) = 100.000% kept HB2 MET 96 - HG2 GLU- 25 17.64 +/- 0.87 0.002% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG2 GLU- 25 19.56 +/- 1.45 0.001% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG2 GLU- 25 22.56 +/- 0.48 0.000% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HG2 GLU- 25 21.08 +/- 1.59 0.001% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG2 GLU- 25 23.41 +/- 0.88 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 157 (2.01, 2.52, 37.82 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 126.2: * O T HB3 GLU- 25 - HG2 GLU- 25 2.82 +/- 0.10 99.942% * 99.4104% (1.00 10.00 4.44 126.19) = 100.000% kept HG3 GLN 30 - HG2 GLU- 25 10.49 +/- 1.20 0.051% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG2 GLU- 25 14.65 +/- 0.41 0.005% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG2 GLU- 25 19.65 +/- 0.95 0.001% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 GLU- 25 21.43 +/- 0.29 0.001% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG2 GLU- 25 27.20 +/- 0.87 0.000% * 0.0830% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 GLU- 25 27.28 +/- 1.16 0.000% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 GLU- 25 27.95 +/- 0.96 0.000% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG2 GLU- 25 31.56 +/- 1.08 0.000% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 158 (2.52, 2.52, 37.82 ppm): 1 diagonal assignment: * HG2 GLU- 25 - HG2 GLU- 25 (1.00) kept Peak 159 (2.33, 2.52, 37.82 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 126.2: * O T HG3 GLU- 25 - HG2 GLU- 25 1.75 +/- 0.00 100.000% * 99.6757% (1.00 10.00 3.31 126.19) = 100.000% kept HB2 GLU- 79 - HG2 GLU- 25 14.92 +/- 1.19 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HG2 GLU- 25 17.10 +/- 1.21 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG2 GLU- 25 24.67 +/- 2.29 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HG2 GLU- 25 27.67 +/- 1.15 0.000% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG2 GLU- 25 26.20 +/- 1.06 0.000% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HG2 GLU- 25 30.20 +/- 0.74 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 160 (4.18, 2.33, 37.82 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.72, residual support = 126.2: * O T HA GLU- 25 - HG3 GLU- 25 3.34 +/- 0.08 99.956% * 98.4268% (1.00 10.00 3.72 126.19) = 100.000% kept T HA SER 82 - HG3 GLU- 25 12.75 +/- 0.84 0.037% * 0.5970% (0.61 10.00 0.02 0.02) = 0.000% T HA ILE 19 - HG3 GLU- 25 16.57 +/- 0.26 0.007% * 0.9086% (0.92 10.00 0.02 0.02) = 0.000% HA CYS 53 - HG3 GLU- 25 26.36 +/- 0.59 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.16 A, kept. Peak 161 (2.20, 2.33, 37.82 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.86, residual support = 126.2: * O T HB2 GLU- 25 - HG3 GLU- 25 2.74 +/- 0.09 99.997% * 99.7000% (1.00 10.00 3.86 126.19) = 100.000% kept QG GLN 17 - HG3 GLU- 25 20.08 +/- 1.47 0.001% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HG3 GLU- 25 18.94 +/- 0.75 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG3 GLU- 25 23.74 +/- 0.46 0.000% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HG3 GLU- 25 22.43 +/- 1.51 0.000% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG3 GLU- 25 24.89 +/- 0.88 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.24 A, kept. Peak 162 (2.01, 2.33, 37.82 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.87, residual support = 126.2: * O T HB3 GLU- 25 - HG3 GLU- 25 2.30 +/- 0.05 99.990% * 98.6730% (1.00 10.00 3.87 126.19) = 100.000% kept HG3 GLN 30 - HG3 GLU- 25 11.34 +/- 0.99 0.008% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG3 GLU- 25 15.43 +/- 0.50 0.001% * 0.0754% (0.76 1.00 0.02 0.02) = 0.000% T QB GLU- 114 - HG3 GLU- 25 28.26 +/- 0.77 0.000% * 0.8242% (0.84 10.00 0.02 0.02) = 0.000% QB GLU- 15 - HG3 GLU- 25 20.37 +/- 0.95 0.000% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 GLU- 25 21.98 +/- 0.32 0.000% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 GLU- 25 28.26 +/- 1.29 0.000% * 0.0598% (0.61 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG3 GLU- 25 29.00 +/- 0.82 0.000% * 0.0678% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG3 GLU- 25 32.65 +/- 0.99 0.000% * 0.0885% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 163 (2.52, 2.33, 37.82 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 126.2: * O T HG2 GLU- 25 - HG3 GLU- 25 1.75 +/- 0.00 100.000% * 99.8559% (1.00 10.00 3.31 126.19) = 100.000% kept HB3 TRP 87 - HG3 GLU- 25 18.12 +/- 1.95 0.000% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB3 PHE 95 - HG3 GLU- 25 23.49 +/- 0.61 0.000% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HG3 GLU- 25 35.72 +/- 0.55 0.000% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HG2 GLN 116 - HG3 GLU- 25 34.44 +/- 0.78 0.000% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 164 (2.33, 2.33, 37.82 ppm): 1 diagonal assignment: * HG3 GLU- 25 - HG3 GLU- 25 (1.00) kept Peak 165 (4.15, 4.15, 66.74 ppm): 1 diagonal assignment: * HA THR 26 - HA THR 26 (1.00) kept Peak 166 (4.23, 4.15, 66.74 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.1, residual support = 35.2: * O T HB THR 26 - HA THR 26 2.91 +/- 0.03 100.000% * 99.8279% (1.00 10.00 3.10 35.21) = 100.000% kept HA ASP- 62 - HA THR 26 23.96 +/- 0.68 0.000% * 0.0922% (0.92 1.00 0.02 0.02) = 0.000% HA SER 117 - HA THR 26 30.99 +/- 0.55 0.000% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.51 A, kept. Peak 167 (1.50, 4.15, 66.74 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.1, residual support = 35.2: * O T QG2 THR 26 - HA THR 26 2.88 +/- 0.06 99.986% * 99.3101% (1.00 10.00 3.10 35.21) = 100.000% kept HB2 LYS+ 74 - HA THR 26 13.21 +/- 0.51 0.011% * 0.0891% (0.90 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HA THR 26 18.98 +/- 0.84 0.001% * 0.2761% (0.28 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA THR 26 21.94 +/- 1.33 0.001% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HA THR 26 23.79 +/- 0.47 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA THR 26 27.95 +/- 1.57 0.000% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA THR 26 22.13 +/- 0.96 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HA THR 26 26.90 +/- 0.81 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA THR 26 26.04 +/- 0.40 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 115 - HA THR 26 28.08 +/- 0.97 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 168 (4.15, 4.23, 69.37 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.1, residual support = 35.2: * O T HA THR 26 - HB THR 26 2.91 +/- 0.03 99.704% * 99.6617% (1.00 10.00 3.10 35.21) = 100.000% kept HA ASN 28 - HB THR 26 8.03 +/- 0.08 0.229% * 0.0308% (0.31 1.00 0.02 0.16) = 0.000% HA ILE 19 - HB THR 26 10.12 +/- 0.35 0.059% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA ALA 34 - HB THR 26 15.10 +/- 0.86 0.006% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB THR 26 18.80 +/- 1.83 0.002% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HA CYS 53 - HB THR 26 21.79 +/- 0.62 0.001% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB THR 26 29.30 +/- 0.59 0.000% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HA LEU 115 - HB THR 26 25.27 +/- 0.57 0.000% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.51 A, kept. Peak 169 (4.23, 4.23, 69.37 ppm): 1 diagonal assignment: * HB THR 26 - HB THR 26 (1.00) kept Peak 170 (1.50, 4.23, 69.37 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 35.2: * O T QG2 THR 26 - HB THR 26 2.17 +/- 0.01 99.995% * 99.4369% (1.00 10.00 3.00 35.21) = 100.000% kept HB2 LYS+ 74 - HB THR 26 11.78 +/- 0.59 0.004% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB THR 26 21.28 +/- 1.38 0.000% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HB THR 26 19.99 +/- 0.81 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% T QB ALA 120 - HB THR 26 25.96 +/- 0.43 0.000% * 0.1346% (0.14 10.00 0.02 0.02) = 0.000% QD LYS+ 66 - HB THR 26 23.69 +/- 0.50 0.000% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB THR 26 27.99 +/- 1.51 0.000% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HG LEU 104 - HB THR 26 23.05 +/- 0.92 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HB THR 26 27.16 +/- 0.75 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 115 - HB THR 26 27.14 +/- 0.95 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 171 (4.15, 1.50, 23.02 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.1, residual support = 35.2: * O T HA THR 26 - QG2 THR 26 2.88 +/- 0.06 98.357% * 98.6211% (1.00 10.00 3.10 35.21) = 100.000% kept HA ASN 28 - QG2 THR 26 6.38 +/- 0.10 0.850% * 0.0304% (0.31 1.00 0.02 0.16) = 0.000% HA ILE 19 - QG2 THR 26 6.53 +/- 0.27 0.746% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HA ALA 34 - QG2 THR 26 11.00 +/- 0.81 0.037% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QG2 THR 26 14.66 +/- 1.54 0.007% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% T HA LEU 115 - QG2 THR 26 19.70 +/- 0.47 0.001% * 0.3364% (0.34 10.00 0.02 0.02) = 0.000% T HA GLU- 114 - QG2 THR 26 23.14 +/- 0.49 0.000% * 0.8238% (0.84 10.00 0.02 0.02) = 0.000% HA CYS 53 - QG2 THR 26 17.23 +/- 0.47 0.002% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.11 A, kept. Peak 172 (4.23, 1.50, 23.02 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 35.2: * O T HB THR 26 - QG2 THR 26 2.17 +/- 0.01 100.000% * 99.1149% (1.00 10.00 3.00 35.21) = 100.000% kept T HA SER 117 - QG2 THR 26 24.04 +/- 0.45 0.000% * 0.7936% (0.80 10.00 0.02 0.02) = 0.000% HA ASP- 62 - QG2 THR 26 17.60 +/- 0.58 0.000% * 0.0915% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 173 (1.50, 1.50, 23.02 ppm): 1 diagonal assignment: * QG2 THR 26 - QG2 THR 26 (1.00) kept Peak 174 (4.49, 4.49, 60.67 ppm): 1 diagonal assignment: * HA TRP 27 - HA TRP 27 (1.00) kept Peak 175 (3.56, 4.49, 60.67 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 95.3: * O T HB2 TRP 27 - HA TRP 27 2.90 +/- 0.01 99.989% * 99.8554% (1.00 10.00 4.44 95.26) = 100.000% kept HA THR 77 - HA TRP 27 13.40 +/- 0.44 0.011% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HD2 PRO 93 - HA TRP 27 20.59 +/- 0.61 0.001% * 0.0999% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 176 (2.99, 4.49, 60.67 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 95.3: * O T HB3 TRP 27 - HA TRP 27 2.22 +/- 0.00 99.996% * 99.7166% (1.00 10.00 4.44 95.26) = 100.000% kept HB2 PHE 97 - HA TRP 27 16.58 +/- 0.59 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA TRP 27 14.94 +/- 0.85 0.001% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA TRP 27 16.60 +/- 1.96 0.001% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HA TRP 27 16.19 +/- 0.50 0.001% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HA TRP 27 16.04 +/- 1.82 0.001% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 177 (4.49, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 95.3: * O T HA TRP 27 - HB2 TRP 27 2.90 +/- 0.01 99.997% * 99.7755% (1.00 10.00 4.44 95.26) = 100.000% kept HA ALA 91 - HB2 TRP 27 17.80 +/- 1.24 0.002% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB2 TRP 27 20.04 +/- 0.61 0.001% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% HA PRO 52 - HB2 TRP 27 23.30 +/- 0.61 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 178 (3.56, 3.56, 30.32 ppm): 1 diagonal assignment: * HB2 TRP 27 - HB2 TRP 27 (1.00) kept Peak 179 (2.99, 3.56, 30.32 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 95.3: * O T HB3 TRP 27 - HB2 TRP 27 1.75 +/- 0.00 99.999% * 99.7166% (1.00 10.00 4.97 95.26) = 100.000% kept QE LYS+ 106 - HB2 TRP 27 16.09 +/- 2.14 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HB2 TRP 27 17.09 +/- 0.54 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HB2 TRP 27 15.60 +/- 0.87 0.000% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 TRP 27 17.67 +/- 0.41 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HB2 TRP 27 17.70 +/- 1.46 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.00 A, kept. Peak 180 (4.49, 2.99, 30.32 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 95.3: * O T HA TRP 27 - HB3 TRP 27 2.22 +/- 0.00 99.999% * 99.7755% (1.00 10.00 4.44 95.26) = 100.000% kept HA ALA 91 - HB3 TRP 27 17.39 +/- 1.33 0.000% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB3 TRP 27 18.88 +/- 0.59 0.000% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% HA PRO 52 - HB3 TRP 27 22.24 +/- 0.59 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 181 (3.56, 2.99, 30.32 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 95.3: * O T HB2 TRP 27 - HB3 TRP 27 1.75 +/- 0.00 99.998% * 99.8554% (1.00 10.00 4.97 95.26) = 100.000% kept HA THR 77 - HB3 TRP 27 11.28 +/- 0.44 0.001% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HD2 PRO 93 - HB3 TRP 27 18.64 +/- 0.61 0.000% * 0.0999% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 182 (2.99, 2.99, 30.32 ppm): 1 diagonal assignment: * HB3 TRP 27 - HB3 TRP 27 (1.00) kept Peak 183 (4.13, 4.13, 56.27 ppm): 1 diagonal assignment: * HA ASN 28 - HA ASN 28 (1.00) kept Peak 184 (2.93, 4.13, 56.27 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.19, residual support = 95.9: * O T HB2 ASN 28 - HA ASN 28 3.04 +/- 0.01 99.564% * 99.2152% (1.00 10.00 4.19 95.92) = 99.999% kept T HB2 ASN 35 - HA ASN 28 8.62 +/- 0.92 0.246% * 0.4448% (0.45 10.00 0.02 0.02) = 0.001% QE LYS+ 33 - HA ASN 28 9.13 +/- 1.02 0.173% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA ASN 28 14.89 +/- 1.32 0.008% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASP- 76 - HA ASN 28 15.28 +/- 0.45 0.006% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASN 28 21.28 +/- 1.08 0.001% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA ASN 28 19.43 +/- 0.59 0.001% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 185 (2.73, 4.13, 56.27 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.07, residual support = 95.9: * O T HB3 ASN 28 - HA ASN 28 2.67 +/- 0.06 99.543% * 99.8456% (1.00 10.00 4.07 95.92) = 100.000% kept HG2 GLN 30 - HA ASN 28 6.72 +/- 0.53 0.456% * 0.0922% (0.92 1.00 0.02 8.20) = 0.000% QE LYS+ 121 - HA ASN 28 21.75 +/- 2.29 0.000% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HA ASN 28 21.13 +/- 0.85 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 186 (4.13, 2.93, 38.30 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.19, residual support = 95.9: * O T HA ASN 28 - HB2 ASN 28 3.04 +/- 0.01 91.980% * 99.0365% (1.00 10.00 4.19 95.92) = 99.997% kept HA THR 26 - HB2 ASN 28 4.90 +/- 0.16 5.325% * 0.0306% (0.31 1.00 0.02 0.16) = 0.002% T HA ASN 28 - HB2 ASN 35 8.62 +/- 0.92 0.228% * 0.3081% (0.31 10.00 0.02 0.02) = 0.001% HA ALA 34 - HB2 ASN 35 5.94 +/- 0.47 1.837% * 0.0291% (0.29 1.00 0.02 17.97) = 0.001% HA1 GLY 101 - HB2 ASN 35 7.86 +/- 1.68 0.582% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HA ALA 34 - HB2 ASN 28 12.60 +/- 0.33 0.018% * 0.0937% (0.95 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 ASN 28 14.30 +/- 1.87 0.011% * 0.0793% (0.80 1.00 0.02 0.02) = 0.000% HA THR 26 - HB2 ASN 35 13.17 +/- 0.76 0.015% * 0.0095% (0.10 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 ASN 28 16.72 +/- 0.47 0.003% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HA LEU 115 - HB2 ASN 28 25.42 +/- 0.56 0.000% * 0.0988% (1.00 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HB2 ASN 28 26.34 +/- 0.83 0.000% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HA LEU 115 - HB2 ASN 35 24.21 +/- 1.51 0.000% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 ASN 28 28.76 +/- 0.67 0.000% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 ASN 35 26.82 +/- 1.61 0.000% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB2 ASN 35 25.97 +/- 1.40 0.000% * 0.0162% (0.16 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB2 ASN 28 32.10 +/- 0.65 0.000% * 0.0521% (0.53 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HB2 ASN 35 29.53 +/- 1.37 0.000% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 ASN 35 25.63 +/- 1.14 0.000% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 187 (2.93, 2.93, 38.30 ppm): 2 diagonal assignments: * HB2 ASN 28 - HB2 ASN 28 (1.00) kept HB2 ASN 35 - HB2 ASN 35 (0.14) kept Peak 188 (2.73, 2.93, 38.30 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.12, residual support = 95.9: * O T HB3 ASN 28 - HB2 ASN 28 1.75 +/- 0.00 99.975% * 99.4888% (1.00 10.00 5.12 95.92) = 100.000% kept T HB3 ASN 28 - HB2 ASN 35 9.30 +/- 0.87 0.006% * 0.3095% (0.31 10.00 0.02 0.02) = 0.000% HG2 GLN 30 - HB2 ASN 28 7.55 +/- 0.55 0.018% * 0.0918% (0.92 1.00 0.02 8.20) = 0.000% HG2 GLN 30 - HB2 ASN 35 11.07 +/- 0.89 0.002% * 0.0286% (0.29 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 ASN 35 20.43 +/- 2.94 0.000% * 0.0139% (0.14 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 ASN 28 24.34 +/- 2.28 0.000% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 ASN 35 19.18 +/- 1.81 0.000% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 ASN 28 24.01 +/- 0.83 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 189 (4.13, 2.73, 38.30 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.07, residual support = 95.9: * O T HA ASN 28 - HB3 ASN 28 2.67 +/- 0.06 99.317% * 99.4977% (1.00 10.00 4.07 95.92) = 100.000% kept HA THR 26 - HB3 ASN 28 6.20 +/- 0.20 0.659% * 0.0307% (0.31 1.00 0.02 0.16) = 0.000% HA ALA 34 - HB3 ASN 28 11.76 +/- 0.32 0.014% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB3 ASN 28 13.14 +/- 1.88 0.009% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 ASN 28 18.14 +/- 0.54 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HA LEU 115 - HB3 ASN 28 25.52 +/- 0.65 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HB3 ASN 28 27.25 +/- 0.82 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB3 ASN 28 28.70 +/- 0.78 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB3 ASN 28 31.58 +/- 0.70 0.000% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 190 (2.93, 2.73, 38.30 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.12, residual support = 95.9: * O T HB2 ASN 28 - HB3 ASN 28 1.75 +/- 0.00 99.989% * 99.2152% (1.00 10.00 5.12 95.92) = 100.000% kept T HB2 ASN 35 - HB3 ASN 28 9.30 +/- 0.87 0.006% * 0.4448% (0.45 10.00 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 ASN 28 9.63 +/- 1.31 0.005% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HB3 ASN 28 15.36 +/- 1.53 0.000% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASP- 76 - HB3 ASN 28 16.86 +/- 0.45 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HB3 ASN 28 20.80 +/- 0.64 0.000% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HB3 ASN 28 23.39 +/- 1.13 0.000% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 191 (2.73, 2.73, 38.30 ppm): 1 diagonal assignment: * HB3 ASN 28 - HB3 ASN 28 (1.00) kept Peak 192 (4.00, 4.00, 59.66 ppm): 3 diagonal assignments: * HA GLU- 29 - HA GLU- 29 (1.00) kept HA LYS+ 33 - HA LYS+ 33 (0.26) kept HA GLN 32 - HA GLN 32 (0.10) kept Peak 193 (2.25, 4.00, 59.66 ppm): 33 chemical-shift based assignments, quality = 0.998, support = 4.84, residual support = 87.2: * O T HB2 GLU- 29 - HA GLU- 29 3.02 +/- 0.02 99.363% * 98.3644% (1.00 10.00 4.84 87.17) = 99.999% kept T HB2 GLU- 29 - HA GLN 32 8.43 +/- 0.27 0.212% * 0.2203% (0.22 10.00 0.02 0.02) = 0.000% T HB2 GLU- 29 - HA LYS+ 33 9.09 +/- 0.64 0.149% * 0.2698% (0.27 10.00 0.02 0.02) = 0.000% T HB3 PHE 72 - HA GLU- 29 15.11 +/- 0.36 0.006% * 0.3692% (0.37 10.00 0.02 0.02) = 0.000% T HB3 PHE 72 - HA LYS+ 33 13.79 +/- 0.58 0.011% * 0.1013% (0.10 10.00 0.02 0.02) = 0.000% QG GLU- 15 - HA LYS+ 33 10.35 +/- 1.74 0.112% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA LYS+ 33 12.01 +/- 1.03 0.028% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HA GLU- 29 14.12 +/- 1.82 0.013% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA GLU- 29 15.16 +/- 1.71 0.008% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLN 32 12.19 +/- 0.99 0.027% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA LYS+ 33 13.12 +/- 1.80 0.023% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLU- 29 17.53 +/- 0.96 0.003% * 0.0369% (0.37 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLU- 29 18.06 +/- 0.53 0.002% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLU- 29 17.50 +/- 0.70 0.003% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HA GLN 32 13.67 +/- 1.84 0.016% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA GLN 32 14.87 +/- 0.48 0.007% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA GLN 32 16.46 +/- 1.70 0.005% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLU- 29 23.61 +/- 0.77 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA GLU- 29 22.92 +/- 1.31 0.001% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 29 26.94 +/- 1.52 0.000% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLU- 29 26.39 +/- 1.15 0.000% * 0.0788% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA LYS+ 33 18.15 +/- 0.69 0.002% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLN 32 17.77 +/- 0.83 0.002% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLN 32 20.74 +/- 1.10 0.001% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA LYS+ 33 21.66 +/- 0.28 0.001% * 0.0185% (0.19 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLN 32 21.09 +/- 0.53 0.001% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA LYS+ 33 21.92 +/- 0.74 0.001% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA LYS+ 33 24.26 +/- 1.07 0.000% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLN 32 24.70 +/- 1.23 0.000% * 0.0176% (0.18 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA GLN 32 27.68 +/- 1.45 0.000% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA GLN 32 24.99 +/- 1.31 0.000% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA LYS+ 33 29.54 +/- 1.05 0.000% * 0.0264% (0.27 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA LYS+ 33 26.97 +/- 1.14 0.000% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.37 A, kept. Peak 194 (2.16, 4.00, 59.66 ppm): 18 chemical-shift based assignments, quality = 0.924, support = 4.38, residual support = 87.2: * O T HG3 GLU- 29 - HA GLU- 29 3.23 +/- 0.31 16.774% * 82.8920% (1.00 10.00 4.03 87.17) = 62.838% kept O HB3 GLU- 29 - HA GLU- 29 2.66 +/- 0.07 49.783% * 16.5099% (0.80 1.00 4.97 87.17) = 37.146% kept QB GLU- 36 - HA LYS+ 33 2.91 +/- 0.28 30.521% * 0.0111% (0.13 1.00 0.02 0.02) = 0.015% QB GLU- 36 - HA GLN 32 4.39 +/- 0.23 2.564% * 0.0090% (0.11 1.00 0.02 0.02) = 0.001% T HG3 GLU- 29 - HA LYS+ 33 10.35 +/- 0.81 0.015% * 0.2273% (0.27 10.00 0.02 0.02) = 0.000% QB GLU- 36 - HA GLU- 29 8.15 +/- 0.56 0.062% * 0.0403% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA LYS+ 33 8.01 +/- 0.78 0.077% * 0.0182% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA LYS+ 33 8.18 +/- 0.71 0.067% * 0.0165% (0.20 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLN 32 7.88 +/- 0.31 0.074% * 0.0149% (0.18 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLN 32 9.10 +/- 0.55 0.031% * 0.0186% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLN 32 9.60 +/- 0.94 0.027% * 0.0135% (0.16 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLU- 29 14.50 +/- 1.54 0.002% * 0.0602% (0.72 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HA GLU- 29 16.52 +/- 0.88 0.001% * 0.0341% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLU- 29 26.62 +/- 0.92 0.000% * 0.0784% (0.94 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HA GLN 32 20.01 +/- 1.08 0.000% * 0.0076% (0.09 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HA LYS+ 33 21.16 +/- 0.89 0.000% * 0.0093% (0.11 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLN 32 28.74 +/- 0.88 0.000% * 0.0176% (0.21 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA LYS+ 33 30.87 +/- 0.75 0.000% * 0.0215% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.02 A, kept. Peak 195 (2.43, 4.00, 59.66 ppm): 21 chemical-shift based assignments, quality = 0.998, support = 4.48, residual support = 87.2: * O T HG2 GLU- 29 - HA GLU- 29 2.46 +/- 0.49 99.836% * 99.0116% (1.00 10.00 4.48 87.17) = 100.000% kept T HG2 GLU- 29 - HA GLN 32 8.16 +/- 0.73 0.094% * 0.2218% (0.22 10.00 0.02 0.02) = 0.000% T HG2 GLU- 29 - HA LYS+ 33 9.38 +/- 1.03 0.056% * 0.2716% (0.27 10.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA GLU- 29 18.65 +/- 1.27 0.001% * 0.0956% (0.96 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLU- 29 19.02 +/- 0.70 0.001% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HA GLU- 29 16.81 +/- 0.88 0.002% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HA GLN 32 14.51 +/- 0.98 0.005% * 0.0049% (0.05 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HA LYS+ 33 16.50 +/- 0.64 0.002% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA GLN 32 21.00 +/- 1.07 0.000% * 0.0214% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA GLU- 29 25.25 +/- 0.73 0.000% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLN 32 20.19 +/- 0.67 0.001% * 0.0143% (0.14 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA LYS+ 33 21.88 +/- 0.57 0.000% * 0.0176% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA GLU- 29 23.16 +/- 0.69 0.000% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLU- 29 27.18 +/- 0.53 0.000% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA LYS+ 33 24.32 +/- 1.08 0.000% * 0.0262% (0.26 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA LYS+ 33 23.05 +/- 0.62 0.000% * 0.0165% (0.17 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA GLN 32 24.23 +/- 0.78 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA GLN 32 21.68 +/- 0.95 0.000% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA LYS+ 33 22.47 +/- 0.33 0.000% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA LYS+ 33 26.74 +/- 0.84 0.000% * 0.0176% (0.18 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLN 32 26.75 +/- 0.80 0.000% * 0.0143% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 2 structures by 0.11 A, kept. Peak 196 (4.00, 2.25, 30.32 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 4.84, residual support = 87.2: * O T HA GLU- 29 - HB2 GLU- 29 3.02 +/- 0.02 99.610% * 98.1508% (1.00 10.00 4.84 87.17) = 99.998% kept T HA LYS+ 33 - HB2 GLU- 29 9.09 +/- 0.64 0.150% * 0.9305% (0.95 10.00 0.02 0.02) = 0.001% T HA GLN 32 - HB2 GLU- 29 8.43 +/- 0.27 0.213% * 0.4410% (0.45 10.00 0.02 0.02) = 0.001% HA VAL 18 - HB2 GLU- 29 13.38 +/- 0.63 0.014% * 0.0984% (1.00 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 GLU- 29 15.31 +/- 0.85 0.006% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 70 - HB2 GLU- 29 15.49 +/- 0.58 0.006% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 GLU- 29 22.16 +/- 0.75 0.001% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 GLU- 29 22.93 +/- 1.01 0.001% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB2 GLU- 29 28.42 +/- 0.64 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 GLU- 29 26.46 +/- 0.78 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 197 (2.25, 2.25, 30.32 ppm): 1 diagonal assignment: * HB2 GLU- 29 - HB2 GLU- 29 (1.00) kept Peak 198 (2.16, 2.25, 30.32 ppm): 6 chemical-shift based assignments, quality = 0.898, support = 4.6, residual support = 87.2: O HB3 GLU- 29 - HB2 GLU- 29 1.75 +/- 0.00 85.019% * 15.4085% (0.80 1.00 4.62 87.17) = 51.201% kept * O T HG3 GLU- 29 - HB2 GLU- 29 2.34 +/- 0.06 14.978% * 83.3592% (1.00 10.00 4.59 87.17) = 48.799% kept T HB3 GLU- 79 - HB2 GLU- 29 14.27 +/- 0.78 0.000% * 0.3427% (0.41 10.00 0.02 0.02) = 0.000% QB GLU- 36 - HB2 GLU- 29 10.16 +/- 0.53 0.002% * 0.0406% (0.49 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB2 GLU- 29 16.13 +/- 1.96 0.000% * 0.0605% (0.73 1.00 0.02 0.02) = 0.000% T HB2 GLN 90 - HB2 GLU- 29 25.09 +/- 0.94 0.000% * 0.7885% (0.95 10.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 199 (2.43, 2.25, 30.32 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.17, residual support = 87.2: * O T HG2 GLU- 29 - HB2 GLU- 29 2.89 +/- 0.17 99.992% * 99.6674% (1.00 10.00 4.17 87.17) = 100.000% kept HB3 ASP- 86 - HB2 GLU- 29 17.98 +/- 1.31 0.002% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HB2 GLU- 29 17.74 +/- 0.67 0.002% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HB2 GLU- 29 17.18 +/- 0.83 0.002% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 GLU- 29 24.22 +/- 0.83 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HB2 GLU- 29 26.10 +/- 0.56 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HB VAL 107 - HB2 GLU- 29 22.66 +/- 0.61 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 204 (4.00, 2.43, 36.74 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 4.48, residual support = 87.2: * O T HA GLU- 29 - HG2 GLU- 29 2.46 +/- 0.49 99.843% * 98.1508% (1.00 10.00 4.48 87.17) = 99.999% kept T HA LYS+ 33 - HG2 GLU- 29 9.38 +/- 1.03 0.056% * 0.9305% (0.95 10.00 0.02 0.02) = 0.001% T HA GLN 32 - HG2 GLU- 29 8.16 +/- 0.73 0.094% * 0.4410% (0.45 10.00 0.02 0.02) = 0.000% HA VAL 18 - HG2 GLU- 29 15.98 +/- 0.67 0.003% * 0.0984% (1.00 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG2 GLU- 29 15.99 +/- 0.80 0.002% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 70 - HG2 GLU- 29 17.20 +/- 0.55 0.001% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HA SER 48 - HG2 GLU- 29 24.42 +/- 0.98 0.000% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG2 GLU- 29 24.11 +/- 1.11 0.000% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 116 - HG2 GLU- 29 30.73 +/- 0.72 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG2 GLU- 29 28.78 +/- 0.93 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 205 (2.25, 2.43, 36.74 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 0.02, residual support = 87.2: * O T HB2 GLU- 29 - HG2 GLU- 29 2.89 +/- 0.17 99.979% * 67.1154% (1.00 10.00 0.02 87.17) = 99.999% kept QG GLU- 14 - HG2 GLU- 29 15.52 +/- 1.60 0.006% * 2.0715% (0.31 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HG2 GLU- 29 15.18 +/- 1.83 0.006% * 1.3282% (0.20 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG2 GLU- 29 16.48 +/- 0.59 0.003% * 2.5189% (0.38 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HG2 GLU- 29 18.08 +/- 0.87 0.002% * 3.0090% (0.45 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG2 GLU- 29 19.82 +/- 1.08 0.001% * 2.5189% (0.38 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG2 GLU- 29 18.67 +/- 0.79 0.001% * 1.8661% (0.28 1.00 0.02 0.02) = 0.000% QG GLN 90 - HG2 GLU- 29 22.98 +/- 1.43 0.000% * 3.0090% (0.45 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HG2 GLU- 29 25.54 +/- 0.78 0.000% * 4.6102% (0.69 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HG2 GLU- 29 27.71 +/- 1.43 0.000% * 6.5786% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HG2 GLU- 29 28.03 +/- 1.20 0.000% * 5.3742% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 9 structures by 0.49 A, eliminated. Peak unassigned. Peak 206 (2.16, 2.43, 36.74 ppm): 6 chemical-shift based assignments, quality = 0.987, support = 4.37, residual support = 87.2: * O T HG3 GLU- 29 - HG2 GLU- 29 1.75 +/- 0.00 91.861% * 55.3193% (1.00 10.00 4.37 87.17) = 93.379% kept O T HB3 GLU- 29 - HG2 GLU- 29 2.69 +/- 0.23 8.134% * 44.2962% (0.80 10.00 4.36 87.17) = 6.621% kept T QB GLU- 36 - HG2 GLU- 29 9.80 +/- 0.96 0.004% * 0.2693% (0.49 10.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HG2 GLU- 29 16.66 +/- 1.72 0.000% * 0.0402% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HG2 GLU- 29 16.32 +/- 1.03 0.000% * 0.0227% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 GLU- 29 26.79 +/- 1.10 0.000% * 0.0523% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 207 (2.43, 2.43, 36.74 ppm): 1 diagonal assignment: * HG2 GLU- 29 - HG2 GLU- 29 (1.00) kept Peak 208 (3.84, 3.84, 58.37 ppm): 1 diagonal assignment: * HA GLN 30 - HA GLN 30 (1.00) kept Peak 209 (2.04, 3.84, 58.37 ppm): 11 chemical-shift based assignments, quality = 0.957, support = 4.85, residual support = 161.4: * O T HB2 GLN 30 - HA GLN 30 2.48 +/- 0.17 64.563% * 53.1933% (1.00 10.00 4.83 161.43) = 67.759% kept O T HG3 GLN 30 - HA GLN 30 2.86 +/- 0.54 35.416% * 46.1414% (0.87 10.00 4.87 161.43) = 32.241% kept QB GLU- 15 - HA GLN 30 10.20 +/- 1.14 0.016% * 0.0093% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA GLN 30 15.04 +/- 1.18 0.001% * 0.0527% (0.99 1.00 0.02 0.02) = 0.000% T HB2 PRO 93 - HA GLN 30 22.36 +/- 1.12 0.000% * 0.3012% (0.57 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLN 30 13.45 +/- 0.83 0.002% * 0.0093% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLN 30 16.91 +/- 1.18 0.001% * 0.0259% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA GLN 30 22.69 +/- 1.05 0.000% * 0.0491% (0.92 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA GLN 30 24.03 +/- 0.70 0.000% * 0.0532% (1.00 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HA GLN 30 27.88 +/- 1.15 0.000% * 0.1184% (0.22 10.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA GLN 30 27.47 +/- 0.89 0.000% * 0.0461% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 210 (1.89, 3.84, 58.37 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.21, residual support = 161.4: * O T HB3 GLN 30 - HA GLN 30 3.01 +/- 0.05 57.229% * 99.4599% (1.00 10.00 5.21 161.43) = 99.981% kept QB LYS+ 33 - HA GLN 30 3.21 +/- 0.73 42.752% * 0.0248% (0.25 1.00 0.02 0.02) = 0.019% HB3 LYS+ 38 - HA GLN 30 12.92 +/- 1.81 0.007% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA GLN 30 17.53 +/- 3.54 0.008% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLN 30 17.98 +/- 1.02 0.001% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA GLN 30 19.27 +/- 0.60 0.001% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLN 30 23.98 +/- 1.92 0.000% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA GLN 30 23.82 +/- 0.72 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLN 30 24.46 +/- 0.92 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLN 30 20.25 +/- 0.89 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLN 30 26.58 +/- 0.89 0.000% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLN 30 26.21 +/- 1.15 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.14 A, kept. Peak 211 (2.73, 3.84, 58.37 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.83, residual support = 161.4: * O T HG2 GLN 30 - HA GLN 30 2.95 +/- 0.23 99.614% * 99.8053% (1.00 10.00 5.83 161.43) = 100.000% kept HB3 ASN 28 - HA GLN 30 7.59 +/- 0.15 0.384% * 0.0921% (0.92 1.00 0.02 8.20) = 0.000% QE LYS+ 121 - HA GLN 30 21.79 +/- 2.39 0.001% * 0.0686% (0.69 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HA GLN 30 19.49 +/- 0.83 0.001% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 212 (3.84, 2.04, 28.09 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.83, residual support = 161.4: * O T HA GLN 30 - HB2 GLN 30 2.48 +/- 0.17 99.877% * 99.6678% (1.00 10.00 4.83 161.43) = 100.000% kept HB3 SER 37 - HB2 GLN 30 8.61 +/- 0.93 0.077% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB THR 39 - HB2 GLN 30 10.12 +/- 1.45 0.034% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% QB SER 13 - HB2 GLN 30 12.83 +/- 2.21 0.009% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB2 GLN 30 17.37 +/- 1.07 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 GLN 30 20.74 +/- 1.03 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB2 GLN 30 25.83 +/- 0.97 0.000% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 GLN 30 21.36 +/- 1.31 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HB2 GLN 30 21.63 +/- 0.85 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 213 (2.04, 2.04, 28.09 ppm): 1 diagonal assignment: * HB2 GLN 30 - HB2 GLN 30 (1.00) kept Peak 214 (1.89, 2.04, 28.09 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.08, residual support = 161.4: * O T HB3 GLN 30 - HB2 GLN 30 1.75 +/- 0.00 99.416% * 98.9590% (1.00 10.00 4.08 161.43) = 100.000% kept QB LYS+ 33 - HB2 GLN 30 4.25 +/- 0.51 0.582% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 GLN 30 12.97 +/- 2.11 0.001% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HB2 GLN 30 16.43 +/- 1.15 0.000% * 0.4068% (0.41 10.00 0.02 0.02) = 0.000% HG3 MET 11 - HB2 GLN 30 18.18 +/- 3.44 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 GLN 30 22.01 +/- 2.06 0.000% * 0.0955% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 GLN 30 18.43 +/- 0.80 0.000% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 GLN 30 21.47 +/- 0.76 0.000% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HB2 GLN 30 23.90 +/- 1.15 0.000% * 0.1527% (0.15 10.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 GLN 30 22.10 +/- 0.92 0.000% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 GLN 30 18.55 +/- 0.90 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 GLN 30 24.87 +/- 1.07 0.000% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 215 (2.73, 2.04, 28.09 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 161.4: * O T HG2 GLN 30 - HB2 GLN 30 2.71 +/- 0.28 99.882% * 99.8053% (1.00 10.00 6.00 161.43) = 100.000% kept HB3 ASN 28 - HB2 GLN 30 8.58 +/- 0.42 0.116% * 0.0921% (0.92 1.00 0.02 8.20) = 0.000% QE LYS+ 121 - HB2 GLN 30 20.20 +/- 2.30 0.001% * 0.0686% (0.69 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 GLN 30 17.73 +/- 0.90 0.002% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 216 (3.84, 1.89, 28.09 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.21, residual support = 161.4: * O T HA GLN 30 - HB3 GLN 30 3.01 +/- 0.05 99.792% * 99.5115% (1.00 10.00 5.21 161.43) = 100.000% kept HB3 SER 37 - HB3 GLN 30 9.46 +/- 0.68 0.115% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB THR 39 - HB3 GLN 30 10.81 +/- 1.68 0.070% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% QB SER 13 - HB3 GLN 30 14.03 +/- 2.04 0.015% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB3 GLN 30 16.09 +/- 0.93 0.005% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% T HD2 PRO 58 - HB3 GLN 30 21.56 +/- 0.74 0.001% * 0.1743% (0.18 10.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB3 GLN 30 20.24 +/- 0.88 0.001% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB3 GLN 30 25.18 +/- 0.83 0.000% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HA ILE 89 - HB3 GLN 30 20.14 +/- 1.19 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 217 (2.04, 1.89, 28.09 ppm): 11 chemical-shift based assignments, quality = 0.998, support = 4.09, residual support = 161.4: * O T HB2 GLN 30 - HB3 GLN 30 1.75 +/- 0.00 93.245% * 80.8620% (1.00 10.00 4.08 161.43) = 98.408% kept O HG3 GLN 30 - HB3 GLN 30 2.77 +/- 0.22 6.752% * 18.0694% (0.87 1.00 5.15 161.43) = 1.592% kept QB GLU- 15 - HB3 GLN 30 10.65 +/- 0.96 0.002% * 0.0142% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 GLN 30 15.13 +/- 1.25 0.000% * 0.0801% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HB3 GLN 30 12.43 +/- 0.47 0.001% * 0.0142% (0.18 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HB3 GLN 30 24.86 +/- 0.78 0.000% * 0.7014% (0.87 10.00 0.02 0.02) = 0.000% HB3 PRO 68 - HB3 GLN 30 16.65 +/- 1.27 0.000% * 0.0394% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 108 - HB3 GLN 30 19.97 +/- 1.12 0.000% * 0.0746% (0.92 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB3 GLN 30 19.48 +/- 1.13 0.000% * 0.0458% (0.57 1.00 0.02 0.02) = 0.000% HB ILE 119 - HB3 GLN 30 22.04 +/- 0.71 0.000% * 0.0809% (1.00 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB3 GLN 30 25.26 +/- 1.16 0.000% * 0.0180% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 218 (1.89, 1.89, 28.09 ppm): 1 diagonal assignment: * HB3 GLN 30 - HB3 GLN 30 (1.00) kept Peak 219 (2.73, 1.89, 28.09 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.01, residual support = 161.4: * O T HG2 GLN 30 - HB3 GLN 30 2.78 +/- 0.29 99.702% * 99.8053% (1.00 10.00 6.01 161.43) = 100.000% kept HB3 ASN 28 - HB3 GLN 30 7.46 +/- 0.23 0.295% * 0.0921% (0.92 1.00 0.02 8.20) = 0.000% QE LYS+ 121 - HB3 GLN 30 20.16 +/- 2.37 0.001% * 0.0686% (0.69 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB3 GLN 30 18.06 +/- 0.81 0.002% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 220 (3.84, 2.73, 33.78 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.83, residual support = 161.4: * O T HA GLN 30 - HG2 GLN 30 2.95 +/- 0.23 99.880% * 99.6678% (1.00 10.00 5.83 161.43) = 100.000% kept HB3 SER 37 - HG2 GLN 30 10.60 +/- 1.06 0.063% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB THR 39 - HG2 GLN 30 12.47 +/- 1.49 0.027% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% QB SER 13 - HG2 GLN 30 13.16 +/- 2.32 0.022% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HG2 GLN 30 16.12 +/- 0.91 0.005% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HG2 GLN 30 21.07 +/- 1.06 0.001% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HG2 GLN 30 26.14 +/- 0.97 0.000% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HA ILE 89 - HG2 GLN 30 21.27 +/- 1.21 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 GLN 30 22.51 +/- 0.98 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 221 (2.04, 2.73, 33.78 ppm): 11 chemical-shift based assignments, quality = 0.88, support = 6.43, residual support = 161.4: O T HG3 GLN 30 - HG2 GLN 30 1.75 +/- 0.00 91.816% * 46.1414% (0.87 10.00 6.48 161.43) = 90.685% kept * O T HB2 GLN 30 - HG2 GLN 30 2.71 +/- 0.28 8.181% * 53.1933% (1.00 10.00 6.00 161.43) = 9.315% kept QB GLU- 15 - HG2 GLN 30 10.55 +/- 0.90 0.002% * 0.0093% (0.18 1.00 0.02 0.02) = 0.000% T HB2 PRO 93 - HG2 GLN 30 20.83 +/- 1.16 0.000% * 0.3012% (0.57 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 GLN 30 12.10 +/- 0.71 0.001% * 0.0093% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 GLN 30 17.31 +/- 1.19 0.000% * 0.0527% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 GLN 30 17.33 +/- 1.40 0.000% * 0.0259% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG2 GLN 30 22.12 +/- 1.22 0.000% * 0.0491% (0.92 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG2 GLN 30 23.80 +/- 0.83 0.000% * 0.0532% (1.00 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG2 GLN 30 27.25 +/- 1.12 0.000% * 0.1184% (0.22 10.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG2 GLN 30 25.57 +/- 1.16 0.000% * 0.0461% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 222 (1.89, 2.73, 33.78 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.01, residual support = 161.4: * O T HB3 GLN 30 - HG2 GLN 30 2.78 +/- 0.29 97.477% * 99.4599% (1.00 10.00 6.01 161.43) = 99.999% kept QB LYS+ 33 - HG2 GLN 30 5.55 +/- 0.69 2.506% * 0.0248% (0.25 1.00 0.02 0.02) = 0.001% HB3 LYS+ 38 - HG2 GLN 30 15.27 +/- 1.98 0.006% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HG2 GLN 30 18.11 +/- 3.67 0.005% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG2 GLN 30 17.22 +/- 0.68 0.002% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 GLN 30 17.97 +/- 1.13 0.002% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 GLN 30 22.57 +/- 2.15 0.000% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 GLN 30 22.44 +/- 0.88 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 GLN 30 23.18 +/- 1.03 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 GLN 30 20.74 +/- 0.92 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 GLN 30 24.68 +/- 1.00 0.000% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 GLN 30 24.17 +/- 1.41 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 223 (2.73, 2.73, 33.78 ppm): 1 diagonal assignment: * HG2 GLN 30 - HG2 GLN 30 (1.00) kept Peak 224 (3.61, 3.61, 58.19 ppm): 1 diagonal assignment: * HA LEU 31 - HA LEU 31 (1.00) kept Peak 225 (1.33, 3.61, 58.19 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 232.1: * O T HB2 LEU 31 - HA LEU 31 3.01 +/- 0.01 99.559% * 99.2507% (1.00 10.00 6.00 232.14) = 100.000% kept HG LEU 98 - HA LEU 31 8.59 +/- 1.47 0.318% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA LEU 31 10.15 +/- 0.69 0.074% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA LEU 31 12.30 +/- 0.65 0.023% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LEU 31 14.20 +/- 0.66 0.009% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA LEU 31 15.25 +/- 0.83 0.006% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA LEU 31 15.83 +/- 0.59 0.005% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LEU 31 16.91 +/- 0.50 0.003% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LEU 31 20.82 +/- 0.96 0.001% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LEU 31 20.14 +/- 0.96 0.001% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA LEU 31 20.71 +/- 0.98 0.001% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LEU 31 24.69 +/- 0.97 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.17 A, kept. Peak 226 (1.12, 3.61, 58.19 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 232.1: * O T HB3 LEU 31 - HA LEU 31 2.53 +/- 0.09 99.958% * 99.6763% (1.00 10.00 6.00 232.14) = 100.000% kept QG1 VAL 24 - HA LEU 31 10.09 +/- 0.65 0.027% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 20 - HA LEU 31 11.83 +/- 0.37 0.010% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA LEU 31 19.38 +/- 0.75 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HA LEU 31 15.59 +/- 0.57 0.002% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HA LEU 31 16.30 +/- 0.66 0.001% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HA LEU 31 20.57 +/- 1.30 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA LEU 31 26.98 +/- 0.66 0.000% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 227 (0.79, 3.61, 58.19 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 5.93, residual support = 232.1: * O T HG LEU 31 - HA LEU 31 3.19 +/- 0.52 69.013% * 99.6594% (0.80 10.00 5.93 232.14) = 99.981% kept QG1 VAL 41 - HA LEU 31 4.08 +/- 0.66 26.727% * 0.0310% (0.25 1.00 0.02 0.02) = 0.012% QD2 LEU 73 - HA LEU 31 5.38 +/- 0.76 4.255% * 0.1149% (0.92 1.00 0.02 3.18) = 0.007% QD1 ILE 56 - HA LEU 31 18.19 +/- 0.48 0.002% * 0.1242% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HA LEU 31 19.61 +/- 0.98 0.002% * 0.0705% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.15 A, kept. Peak 228 (0.00, 3.61, 58.19 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.82, residual support = 232.1: * T QD1 LEU 31 - HA LEU 31 3.50 +/- 0.16 100.000% *100.0000% (1.00 10.00 4.82 232.14) = 100.000% kept Distance limit 3.27 A violated in 0 structures by 0.23 A, kept. Peak 229 (0.07, 3.61, 58.19 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.71, residual support = 232.1: * T QD2 LEU 31 - HA LEU 31 2.15 +/- 0.49 99.863% * 99.6345% (1.00 10.00 5.71 232.14) = 100.000% kept T QG2 VAL 43 - HA LEU 31 7.27 +/- 0.93 0.130% * 0.2484% (0.25 10.00 0.02 0.02) = 0.000% QG2 VAL 83 - HA LEU 31 12.54 +/- 0.58 0.005% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 89 - HA LEU 31 14.79 +/- 1.09 0.002% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.04 A, kept. Peak 230 (3.61, 1.33, 40.94 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 6.0, residual support = 232.1: * O T HA LEU 31 - HB2 LEU 31 3.01 +/- 0.01 100.000% *100.0000% (1.00 10.00 6.00 232.14) = 100.000% kept Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 231 (1.33, 1.33, 40.94 ppm): 1 diagonal assignment: * HB2 LEU 31 - HB2 LEU 31 (1.00) kept Peak 232 (1.12, 1.33, 40.94 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 232.1: * O T HB3 LEU 31 - HB2 LEU 31 1.75 +/- 0.00 99.991% * 99.6763% (1.00 10.00 6.00 232.14) = 100.000% kept QG1 VAL 24 - HB2 LEU 31 8.56 +/- 0.52 0.008% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB2 LEU 31 12.51 +/- 0.32 0.001% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 LEU 31 21.70 +/- 0.72 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 LEU 31 17.06 +/- 0.59 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HB2 LEU 31 17.58 +/- 0.65 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HB2 LEU 31 22.81 +/- 1.24 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 LEU 31 28.74 +/- 0.55 0.000% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 233 (0.79, 1.33, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 5.98, residual support = 232.1: * O T HG LEU 31 - HB2 LEU 31 2.45 +/- 0.32 98.919% * 99.6594% (0.80 10.00 5.98 232.14) = 99.999% kept QD2 LEU 73 - HB2 LEU 31 6.80 +/- 0.62 0.388% * 0.1149% (0.92 1.00 0.02 3.18) = 0.000% QG1 VAL 41 - HB2 LEU 31 5.99 +/- 0.70 0.693% * 0.0310% (0.25 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB2 LEU 31 19.54 +/- 0.43 0.001% * 0.1242% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HB2 LEU 31 21.73 +/- 0.96 0.000% * 0.0705% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 234 (0.00, 1.33, 40.94 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.87, residual support = 232.1: * O T QD1 LEU 31 - HB2 LEU 31 2.69 +/- 0.11 100.000% *100.0000% (1.00 10.00 4.87 232.14) = 100.000% kept Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 235 (0.07, 1.33, 40.94 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 232.1: * O T QD2 LEU 31 - HB2 LEU 31 2.88 +/- 0.40 99.420% * 99.6345% (1.00 10.00 5.76 232.14) = 99.999% kept T QG2 VAL 43 - HB2 LEU 31 7.75 +/- 0.86 0.538% * 0.2484% (0.25 10.00 0.02 0.02) = 0.001% QG2 VAL 83 - HB2 LEU 31 11.57 +/- 0.60 0.031% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 89 - HB2 LEU 31 14.14 +/- 1.21 0.010% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 236 (3.61, 1.12, 40.94 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 6.0, residual support = 232.1: * O T HA LEU 31 - HB3 LEU 31 2.53 +/- 0.09 100.000% *100.0000% (1.00 10.00 6.00 232.14) = 100.000% kept Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 237 (1.33, 1.12, 40.94 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 232.1: * O T HB2 LEU 31 - HB3 LEU 31 1.75 +/- 0.00 99.982% * 99.2507% (1.00 10.00 6.00 232.14) = 100.000% kept HG LEU 98 - HB3 LEU 31 8.58 +/- 1.72 0.015% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 LEU 31 10.81 +/- 0.99 0.002% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 LEU 31 13.01 +/- 0.86 0.001% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LEU 31 15.45 +/- 0.63 0.000% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LEU 31 15.21 +/- 0.78 0.000% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LEU 31 16.92 +/- 1.01 0.000% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB3 LEU 31 16.57 +/- 0.51 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% QB ALA 88 - HB3 LEU 31 19.98 +/- 1.09 0.000% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB3 LEU 31 21.85 +/- 1.14 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HB3 LEU 31 20.70 +/- 0.97 0.000% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LEU 31 24.95 +/- 1.20 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 238 (1.12, 1.12, 40.94 ppm): 1 diagonal assignment: * HB3 LEU 31 - HB3 LEU 31 (1.00) kept Peak 239 (0.79, 1.12, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 5.98, residual support = 232.1: * O T HG LEU 31 - HB3 LEU 31 2.86 +/- 0.15 90.885% * 98.0242% (0.80 10.00 5.98 232.14) = 99.990% kept T QD2 LEU 73 - HB3 LEU 31 6.82 +/- 0.57 0.565% * 1.1301% (0.92 10.00 0.02 3.18) = 0.007% QG1 VAL 41 - HB3 LEU 31 4.72 +/- 0.78 8.547% * 0.0305% (0.25 1.00 0.02 0.02) = 0.003% T HG3 LYS+ 121 - HB3 LEU 31 20.32 +/- 1.17 0.001% * 0.6931% (0.57 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB3 LEU 31 19.00 +/- 0.60 0.001% * 0.1221% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 240 (0.00, 1.12, 40.94 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.87, residual support = 232.1: * O T QD1 LEU 31 - HB3 LEU 31 2.16 +/- 0.04 100.000% *100.0000% (1.00 10.00 4.87 232.14) = 100.000% kept Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 241 (0.07, 1.12, 40.94 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 232.1: * O T QD2 LEU 31 - HB3 LEU 31 2.88 +/- 0.20 99.526% * 99.6345% (1.00 10.00 5.76 232.14) = 99.999% kept T QG2 VAL 43 - HB3 LEU 31 7.54 +/- 1.04 0.445% * 0.2484% (0.25 10.00 0.02 0.02) = 0.001% QG2 VAL 83 - HB3 LEU 31 11.95 +/- 0.60 0.021% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 89 - HB3 LEU 31 14.21 +/- 1.15 0.008% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.01 A, kept. Peak 242 (3.61, 0.79, 27.16 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 5.93, residual support = 232.1: * O T HA LEU 31 - HG LEU 31 3.19 +/- 0.52 100.000% *100.0000% (0.80 10.00 5.93 232.14) = 100.000% kept Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 243 (1.33, 0.79, 27.16 ppm): 12 chemical-shift based assignments, quality = 0.801, support = 5.98, residual support = 232.1: * O T HB2 LEU 31 - HG LEU 31 2.45 +/- 0.32 99.788% * 99.2507% (0.80 10.00 5.98 232.14) = 100.000% kept HG LEU 98 - HG LEU 31 8.98 +/- 1.29 0.175% * 0.0522% (0.42 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG LEU 31 12.72 +/- 1.35 0.015% * 0.0721% (0.58 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG LEU 31 14.42 +/- 1.25 0.006% * 0.0829% (0.67 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG LEU 31 13.12 +/- 1.11 0.004% * 0.0958% (0.77 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG LEU 31 13.57 +/- 0.61 0.005% * 0.0795% (0.64 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG LEU 31 16.00 +/- 0.98 0.002% * 0.0890% (0.72 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG LEU 31 14.69 +/- 0.81 0.002% * 0.0408% (0.33 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG LEU 31 18.44 +/- 1.08 0.001% * 0.0372% (0.30 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG LEU 31 19.09 +/- 0.92 0.001% * 0.0372% (0.30 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG LEU 31 22.17 +/- 0.77 0.000% * 0.0642% (0.52 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG LEU 31 24.02 +/- 0.90 0.000% * 0.0984% (0.79 1.00 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 244 (1.12, 0.79, 27.16 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 5.98, residual support = 232.1: * O T HB3 LEU 31 - HG LEU 31 2.86 +/- 0.15 99.512% * 99.4283% (0.80 10.00 5.98 232.14) = 100.000% kept QG1 VAL 24 - HG LEU 31 7.66 +/- 1.09 0.450% * 0.0446% (0.36 1.00 0.02 0.02) = 0.000% QB ALA 20 - HG LEU 31 11.31 +/- 0.49 0.029% * 0.0643% (0.52 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 121 - HG LEU 31 21.71 +/- 1.12 0.001% * 0.2764% (0.22 10.00 0.02 0.02) = 0.000% HG13 ILE 119 - HG LEU 31 20.11 +/- 0.93 0.001% * 0.0992% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HG LEU 31 15.65 +/- 0.68 0.004% * 0.0174% (0.14 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HG LEU 31 16.03 +/- 0.67 0.003% * 0.0135% (0.11 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HG LEU 31 26.85 +/- 0.71 0.000% * 0.0563% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 245 (0.79, 0.79, 27.16 ppm): 1 diagonal assignment: * HG LEU 31 - HG LEU 31 (0.64) kept Peak 246 (0.00, 0.79, 27.16 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 4.96, residual support = 232.1: * O T QD1 LEU 31 - HG LEU 31 2.13 +/- 0.01 100.000% *100.0000% (0.80 10.00 4.96 232.14) = 100.000% kept Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 247 (0.07, 0.79, 27.16 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 5.85, residual support = 232.1: * O T QD2 LEU 31 - HG LEU 31 2.12 +/- 0.01 99.709% * 99.6345% (0.80 10.00 5.85 232.14) = 99.999% kept T QG2 VAL 43 - HG LEU 31 6.05 +/- 0.80 0.279% * 0.2484% (0.20 10.00 0.02 0.02) = 0.001% QG2 VAL 83 - HG LEU 31 10.25 +/- 0.83 0.009% * 0.0723% (0.58 1.00 0.02 0.02) = 0.000% QD1 ILE 89 - HG LEU 31 12.70 +/- 1.18 0.003% * 0.0447% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 248 (3.61, 0.00, 23.44 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.82, residual support = 232.1: * T HA LEU 31 - QD1 LEU 31 3.50 +/- 0.16 100.000% *100.0000% (1.00 10.00 4.82 232.14) = 100.000% kept Distance limit 3.66 A violated in 0 structures by 0.01 A, kept. Peak 249 (1.33, 0.00, 23.44 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.87, residual support = 232.1: * O T HB2 LEU 31 - QD1 LEU 31 2.69 +/- 0.11 98.824% * 99.2507% (1.00 10.00 4.87 232.14) = 99.999% kept HG LEU 98 - QD1 LEU 31 6.29 +/- 1.10 1.053% * 0.0522% (0.53 1.00 0.02 0.02) = 0.001% HG2 LYS+ 38 - QD1 LEU 31 10.54 +/- 1.03 0.034% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD1 LEU 31 11.04 +/- 0.64 0.022% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD1 LEU 31 11.16 +/- 0.53 0.020% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD1 LEU 31 11.40 +/- 0.51 0.018% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD1 LEU 31 13.40 +/- 0.64 0.007% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 31 12.10 +/- 0.52 0.012% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 31 14.79 +/- 0.92 0.004% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 31 15.43 +/- 0.73 0.003% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 31 19.08 +/- 0.82 0.001% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 31 18.08 +/- 0.89 0.001% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 250 (1.12, 0.00, 23.44 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.87, residual support = 232.1: * O T HB3 LEU 31 - QD1 LEU 31 2.16 +/- 0.04 99.802% * 99.6763% (1.00 10.00 4.87 232.14) = 100.000% kept QG1 VAL 24 - QD1 LEU 31 6.44 +/- 0.70 0.183% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 20 - QD1 LEU 31 10.42 +/- 0.37 0.008% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - QD1 LEU 31 16.51 +/- 0.53 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - QD1 LEU 31 12.42 +/- 0.47 0.003% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QD1 LEU 31 12.81 +/- 0.55 0.002% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD1 LEU 31 17.32 +/- 0.96 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - QD1 LEU 31 22.00 +/- 0.51 0.000% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 251 (0.79, 0.00, 23.44 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 4.96, residual support = 232.1: * O T HG LEU 31 - QD1 LEU 31 2.13 +/- 0.01 97.481% * 99.6594% (0.80 10.00 4.96 232.14) = 99.999% kept QG1 VAL 41 - QD1 LEU 31 4.19 +/- 0.38 1.997% * 0.0310% (0.25 1.00 0.02 0.02) = 0.001% QD2 LEU 73 - QD1 LEU 31 5.30 +/- 0.56 0.520% * 0.1149% (0.92 1.00 0.02 3.18) = 0.001% QD1 ILE 56 - QD1 LEU 31 14.62 +/- 0.41 0.001% * 0.1242% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - QD1 LEU 31 16.31 +/- 0.74 0.000% * 0.0705% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 252 (0.00, 0.00, 23.44 ppm): 1 diagonal assignment: * QD1 LEU 31 - QD1 LEU 31 (1.00) kept Peak 253 (0.07, 0.00, 23.44 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.62, residual support = 232.1: * O T QD2 LEU 31 - QD1 LEU 31 2.09 +/- 0.04 97.908% * 99.6345% (1.00 10.00 4.62 232.14) = 99.995% kept T QG2 VAL 43 - QD1 LEU 31 4.60 +/- 0.80 2.051% * 0.2484% (0.25 10.00 0.02 0.02) = 0.005% QG2 VAL 83 - QD1 LEU 31 8.15 +/- 0.53 0.031% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 89 - QD1 LEU 31 9.94 +/- 0.96 0.011% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 254 (3.61, 0.07, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 5.71, residual support = 232.1: * T HA LEU 31 - QD2 LEU 31 2.15 +/- 0.49 99.870% * 99.9324% (1.00 10.00 5.71 232.14) = 100.000% kept T HA LEU 31 - QG2 VAL 43 7.27 +/- 0.93 0.130% * 0.0676% (0.07 10.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.02 A, kept. Peak 255 (1.33, 0.07, 21.81 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 232.1: * O T HB2 LEU 31 - QD2 LEU 31 2.88 +/- 0.40 93.493% * 98.7715% (1.00 10.00 5.76 232.14) = 99.998% kept HG LEU 98 - QD2 LEU 31 6.77 +/- 1.29 1.637% * 0.0520% (0.53 1.00 0.02 0.02) = 0.001% T HB2 LEU 31 - QG2 VAL 43 7.75 +/- 0.86 0.486% * 0.0668% (0.07 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QG2 VAL 43 5.54 +/- 0.34 2.344% * 0.0054% (0.05 1.00 0.02 15.38) = 0.000% T QB ALA 84 - QD2 LEU 31 12.16 +/- 0.37 0.020% * 0.4061% (0.41 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD2 LEU 31 10.19 +/- 0.62 0.070% * 0.0791% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 98 - QG2 VAL 43 6.62 +/- 0.86 1.284% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD2 LEU 31 10.32 +/- 0.61 0.060% * 0.0717% (0.73 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD2 LEU 31 10.97 +/- 0.45 0.037% * 0.0953% (0.97 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD2 LEU 31 11.34 +/- 0.70 0.036% * 0.0825% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD2 LEU 31 12.01 +/- 0.82 0.027% * 0.0886% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QG2 VAL 43 8.79 +/- 0.49 0.153% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QG2 VAL 43 9.50 +/- 0.37 0.094% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 84 - QG2 VAL 43 9.25 +/- 0.34 0.106% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD2 LEU 31 14.96 +/- 0.83 0.006% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QG2 VAL 43 9.74 +/- 0.90 0.086% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD2 LEU 31 15.40 +/- 0.83 0.005% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD2 LEU 31 17.55 +/- 1.11 0.003% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD2 LEU 31 19.15 +/- 0.81 0.001% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QG2 VAL 43 12.99 +/- 0.53 0.014% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 88 - QG2 VAL 43 12.16 +/- 0.63 0.020% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QG2 VAL 43 14.44 +/- 0.48 0.007% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QG2 VAL 43 14.18 +/- 0.96 0.009% * 0.0049% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 124 - QG2 VAL 43 16.47 +/- 0.70 0.004% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.02 A, kept. Peak 256 (1.12, 0.07, 21.81 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 232.1: * O T HB3 LEU 31 - QD2 LEU 31 2.88 +/- 0.20 96.533% * 99.5873% (1.00 10.00 5.76 232.14) = 99.999% kept QG1 VAL 24 - QD2 LEU 31 6.74 +/- 0.72 0.881% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% T HB3 LEU 31 - QG2 VAL 43 7.54 +/- 1.04 0.433% * 0.0674% (0.07 10.00 0.02 0.02) = 0.000% QB ALA 20 - QD2 LEU 31 8.70 +/- 0.27 0.135% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - QG2 VAL 43 6.53 +/- 1.10 1.423% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 20 - QG2 VAL 43 7.81 +/- 0.50 0.285% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - QD2 LEU 31 15.50 +/- 0.74 0.004% * 0.0994% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - QD2 LEU 31 12.16 +/- 0.56 0.017% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QD2 LEU 31 12.48 +/- 0.59 0.015% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - QG2 VAL 43 9.05 +/- 0.27 0.110% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QG2 VAL 43 8.74 +/- 0.33 0.138% * 0.0009% (0.01 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - QG2 VAL 43 12.57 +/- 0.39 0.015% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD2 LEU 31 17.08 +/- 1.27 0.002% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - QD2 LEU 31 21.20 +/- 0.59 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - QG2 VAL 43 16.80 +/- 0.67 0.003% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QG2 VAL 43 15.36 +/- 0.75 0.005% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 257 (0.79, 0.07, 21.81 ppm): 10 chemical-shift based assignments, quality = 0.8, support = 5.84, residual support = 231.8: * O T HG LEU 31 - QD2 LEU 31 2.12 +/- 0.01 69.018% * 98.4910% (0.80 10.00 5.85 232.14) = 99.847% kept QD2 LEU 73 - QG2 VAL 43 3.86 +/- 1.60 23.779% * 0.2882% (0.06 1.00 0.75 8.37) = 0.101% QD2 LEU 73 - QD2 LEU 31 3.51 +/- 0.50 3.753% * 0.9160% (0.92 1.00 0.16 3.18) = 0.050% QG1 VAL 41 - QD2 LEU 31 3.98 +/- 0.80 3.199% * 0.0307% (0.25 1.00 0.02 0.02) = 0.001% T HG LEU 31 - QG2 VAL 43 6.05 +/- 0.80 0.131% * 0.0667% (0.05 10.00 0.02 0.02) = 0.000% QG1 VAL 41 - QG2 VAL 43 6.29 +/- 0.66 0.111% * 0.0021% (0.02 1.00 0.02 1.89) = 0.000% QD1 ILE 56 - QD2 LEU 31 13.99 +/- 0.45 0.001% * 0.1227% (1.00 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QG2 VAL 43 10.17 +/- 0.46 0.006% * 0.0083% (0.07 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - QD2 LEU 31 16.17 +/- 0.99 0.000% * 0.0696% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - QG2 VAL 43 14.29 +/- 0.53 0.001% * 0.0047% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 258 (0.00, 0.07, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.62, residual support = 232.1: * O T QD1 LEU 31 - QD2 LEU 31 2.09 +/- 0.04 97.948% * 99.9324% (1.00 10.00 4.62 232.14) = 99.999% kept T QD1 LEU 31 - QG2 VAL 43 4.60 +/- 0.80 2.052% * 0.0676% (0.07 10.00 0.02 0.02) = 0.001% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 259 (0.07, 0.07, 21.81 ppm): 2 diagonal assignments: * QD2 LEU 31 - QD2 LEU 31 (1.00) kept QG2 VAL 43 - QG2 VAL 43 (0.02) kept Peak 260 (4.00, 4.00, 59.42 ppm): 3 diagonal assignments: HA LYS+ 33 - HA LYS+ 33 (0.54) kept * HA GLN 32 - HA GLN 32 (0.47) kept HA GLU- 29 - HA GLU- 29 (0.40) kept Peak 261 (2.11, 4.00, 59.42 ppm): 21 chemical-shift based assignments, quality = 0.687, support = 3.03, residual support = 42.2: * O T QB GLN 32 - HA GLN 32 2.42 +/- 0.10 84.133% * 48.6885% (0.69 10.00 2.96 43.82) = 94.815% kept T QB GLN 32 - HA LYS+ 33 4.04 +/- 0.23 4.398% * 50.1038% (0.71 10.00 4.51 12.25) = 5.101% kept T QB GLN 32 - HA GLU- 29 3.49 +/- 0.36 11.436% * 0.3169% (0.45 10.00 0.02 0.02) = 0.084% HB VAL 24 - HA GLU- 29 10.79 +/- 0.18 0.011% * 0.0314% (0.44 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA GLN 32 12.44 +/- 1.09 0.005% * 0.0390% (0.55 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA LYS+ 33 12.46 +/- 0.88 0.005% * 0.0401% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 24 - HA GLN 32 14.22 +/- 0.31 0.002% * 0.0483% (0.68 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA LYS+ 33 15.58 +/- 0.84 0.001% * 0.0463% (0.65 1.00 0.02 0.02) = 0.000% HB VAL 24 - HA LYS+ 33 16.90 +/- 0.38 0.001% * 0.0497% (0.70 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HA LYS+ 33 13.66 +/- 1.79 0.004% * 0.0077% (0.11 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA GLN 32 18.83 +/- 0.70 0.000% * 0.0449% (0.63 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA GLU- 29 17.59 +/- 0.95 0.001% * 0.0254% (0.36 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HA GLU- 29 16.01 +/- 1.78 0.001% * 0.0049% (0.07 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA GLU- 29 20.78 +/- 0.84 0.000% * 0.0293% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HA GLN 32 17.32 +/- 1.68 0.001% * 0.0075% (0.11 1.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HA LYS+ 33 27.70 +/- 0.69 0.000% * 0.0992% (0.14 10.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HA GLN 32 28.22 +/- 0.94 0.000% * 0.0964% (0.14 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HA GLN 32 29.62 +/- 1.65 0.000% * 0.0964% (0.14 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HA LYS+ 33 30.73 +/- 1.50 0.000% * 0.0992% (0.14 10.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HA GLU- 29 28.39 +/- 0.78 0.000% * 0.0627% (0.09 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HA GLU- 29 28.70 +/- 1.60 0.000% * 0.0627% (0.09 10.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 262 (2.39, 4.00, 59.42 ppm): 21 chemical-shift based assignments, quality = 0.688, support = 3.15, residual support = 41.4: * O T QG GLN 32 - HA GLN 32 2.34 +/- 0.21 82.170% * 48.7402% (0.69 10.00 3.05 43.82) = 92.397% kept T QG GLN 32 - HA LYS+ 33 4.89 +/- 1.07 6.499% * 50.1570% (0.71 10.00 4.40 12.25) = 7.520% kept T QG GLN 32 - HA GLU- 29 4.09 +/- 1.20 11.316% * 0.3172% (0.45 10.00 0.02 0.02) = 0.083% T HB2 GLU- 100 - HA GLN 32 12.16 +/- 1.24 0.006% * 0.1355% (0.19 10.00 0.02 0.02) = 0.000% T HB2 GLU- 100 - HA LYS+ 33 13.03 +/- 1.14 0.003% * 0.1395% (0.20 10.00 0.02 0.02) = 0.000% QG GLU- 79 - HA GLU- 29 14.17 +/- 1.21 0.002% * 0.0275% (0.39 1.00 0.02 0.02) = 0.000% T HB2 GLU- 100 - HA GLU- 29 17.59 +/- 1.20 0.001% * 0.0882% (0.12 10.00 0.02 0.02) = 0.000% QG GLU- 79 - HA GLN 32 17.62 +/- 1.33 0.001% * 0.0423% (0.60 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HA LYS+ 33 18.41 +/- 1.24 0.000% * 0.0435% (0.61 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA GLN 32 21.68 +/- 0.95 0.000% * 0.0296% (0.42 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA LYS+ 33 22.47 +/- 0.33 0.000% * 0.0304% (0.43 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLN 32 20.19 +/- 0.67 0.000% * 0.0109% (0.15 1.00 0.02 0.02) = 0.000% T HB2 GLN 116 - HA LYS+ 33 29.55 +/- 0.46 0.000% * 0.0993% (0.14 10.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLU- 29 19.02 +/- 0.70 0.000% * 0.0071% (0.10 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA GLU- 29 23.16 +/- 0.69 0.000% * 0.0192% (0.27 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA LYS+ 33 21.88 +/- 0.57 0.000% * 0.0112% (0.16 1.00 0.02 0.02) = 0.000% T HB2 GLN 116 - HA GLU- 29 31.38 +/- 0.60 0.000% * 0.0628% (0.09 10.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA LYS+ 33 26.74 +/- 0.84 0.000% * 0.0112% (0.16 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLN 32 26.75 +/- 0.80 0.000% * 0.0109% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLU- 29 27.18 +/- 0.53 0.000% * 0.0071% (0.10 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA GLN 32 29.72 +/- 0.92 0.000% * 0.0096% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 263 (4.00, 2.11, 27.95 ppm): 10 chemical-shift based assignments, quality = 0.69, support = 3.04, residual support = 42.0: * O T HA GLN 32 - QB GLN 32 2.42 +/- 0.10 84.153% * 46.7473% (0.69 10.00 2.96 43.82) = 94.345% kept T HA LYS+ 33 - QB GLN 32 4.04 +/- 0.23 4.400% * 52.0093% (0.76 10.00 4.51 12.25) = 5.488% kept T HA GLU- 29 - QB GLN 32 3.49 +/- 0.36 11.439% * 0.6103% (0.90 10.00 0.02 0.02) = 0.167% HA VAL 70 - QB GLN 32 12.07 +/- 0.35 0.006% * 0.0305% (0.45 1.00 0.02 0.02) = 0.000% HA VAL 18 - QB GLN 32 13.81 +/- 0.54 0.003% * 0.0628% (0.92 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QB GLN 32 17.79 +/- 0.71 0.001% * 0.0657% (0.97 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - QB GLN 32 26.79 +/- 0.73 0.000% * 0.3313% (0.49 10.00 0.02 0.02) = 0.000% HA SER 48 - QB GLN 32 24.15 +/- 0.64 0.000% * 0.0628% (0.92 1.00 0.02 0.02) = 0.000% HA ALA 88 - QB GLN 32 23.83 +/- 1.05 0.000% * 0.0494% (0.73 1.00 0.02 0.02) = 0.000% HA GLN 116 - QB GLN 32 25.66 +/- 0.54 0.000% * 0.0305% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 264 (2.11, 2.11, 27.95 ppm): 1 diagonal assignment: * QB GLN 32 - QB GLN 32 (1.00) kept Peak 265 (2.39, 2.11, 27.95 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.15, residual support = 43.8: * O T QG GLN 32 - QB GLN 32 2.10 +/- 0.02 99.997% * 99.7611% (1.00 10.00 3.15 43.82) = 100.000% kept QG GLU- 79 - QB GLN 32 15.19 +/- 1.15 0.001% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - QB GLN 32 12.95 +/- 1.02 0.002% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB VAL 107 - QB GLN 32 20.67 +/- 0.70 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - QB GLN 32 18.57 +/- 0.69 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - QB GLN 32 24.68 +/- 0.57 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - QB GLN 32 27.77 +/- 0.57 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.58 A violated in 0 structures by 0.00 A, kept. Peak 266 (4.00, 2.39, 33.78 ppm): 10 chemical-shift based assignments, quality = 0.692, support = 3.16, residual support = 41.2: * O T HA GLN 32 - QG GLN 32 2.34 +/- 0.21 82.177% * 46.7583% (0.69 10.00 3.05 43.82) = 91.760% kept T HA LYS+ 33 - QG GLN 32 4.89 +/- 1.07 6.500% * 52.0216% (0.76 10.00 4.40 12.25) = 8.075% kept T HA GLU- 29 - QG GLN 32 4.09 +/- 1.20 11.317% * 0.6105% (0.90 10.00 0.02 0.02) = 0.165% HA VAL 70 - QG GLN 32 12.64 +/- 0.66 0.004% * 0.0305% (0.45 1.00 0.02 0.02) = 0.000% HA VAL 18 - QG GLN 32 14.69 +/- 0.73 0.002% * 0.0628% (0.92 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QG GLN 32 17.87 +/- 1.58 0.000% * 0.0657% (0.97 1.00 0.02 0.02) = 0.000% T HA GLN 116 - QG GLN 32 26.03 +/- 0.64 0.000% * 0.3052% (0.45 10.00 0.02 0.02) = 0.000% HA SER 48 - QG GLN 32 24.65 +/- 1.25 0.000% * 0.0628% (0.92 1.00 0.02 0.02) = 0.000% HA ALA 88 - QG GLN 32 23.82 +/- 1.64 0.000% * 0.0494% (0.73 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QG GLN 32 27.16 +/- 1.11 0.000% * 0.0331% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 267 (2.11, 2.39, 33.78 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.15, residual support = 43.8: * O T QB GLN 32 - QG GLN 32 2.10 +/- 0.02 99.994% * 99.6746% (1.00 10.00 3.15 43.82) = 100.000% kept HB VAL 24 - QG GLN 32 12.46 +/- 1.41 0.003% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - QG GLN 32 12.96 +/- 1.15 0.002% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - QG GLN 32 18.01 +/- 0.92 0.000% * 0.0920% (0.92 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - QG GLN 32 15.57 +/- 1.63 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - QG GLN 32 26.44 +/- 0.86 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - QG GLN 32 27.37 +/- 1.72 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 268 (2.39, 2.39, 33.78 ppm): 1 diagonal assignment: * QG GLN 32 - QG GLN 32 (1.00) kept Peak 269 (4.01, 4.01, 59.34 ppm): 3 diagonal assignments: * HA LYS+ 33 - HA LYS+ 33 (1.00) kept HA GLU- 29 - HA GLU- 29 (0.27) kept HA GLN 32 - HA GLN 32 (0.07) kept Peak 270 (1.86, 4.01, 59.34 ppm): 42 chemical-shift based assignments, quality = 1.0, support = 6.44, residual support = 157.1: * O T QB LYS+ 33 - HA LYS+ 33 2.27 +/- 0.10 98.449% * 96.5845% (1.00 10.00 6.44 157.13) = 99.997% kept T QB LYS+ 33 - HA GLN 32 5.41 +/- 0.17 0.558% * 0.2484% (0.26 10.00 0.02 12.25) = 0.001% T QB LYS+ 33 - HA GLU- 29 6.37 +/- 1.09 0.500% * 0.2697% (0.28 10.00 0.02 0.02) = 0.001% HB3 GLN 30 - HA GLU- 29 6.02 +/- 0.22 0.304% * 0.0067% (0.07 1.00 0.02 24.16) = 0.000% HB3 GLN 30 - HA LYS+ 33 7.64 +/- 0.21 0.071% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LYS+ 33 9.44 +/- 0.51 0.022% * 0.0397% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLN 32 7.50 +/- 0.15 0.079% * 0.0062% (0.06 1.00 0.02 1.62) = 0.000% HB3 LYS+ 38 - HA GLN 32 10.53 +/- 0.60 0.011% * 0.0102% (0.11 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HA GLU- 29 18.29 +/- 0.53 0.000% * 0.2602% (0.27 10.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HA LYS+ 33 23.73 +/- 0.57 0.000% * 0.9321% (0.97 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA LYS+ 33 16.88 +/- 0.75 0.001% * 0.0892% (0.92 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA LYS+ 33 18.62 +/- 0.77 0.000% * 0.0914% (0.95 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HA GLN 32 21.90 +/- 0.57 0.000% * 0.2397% (0.25 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA LYS+ 33 19.31 +/- 0.58 0.000% * 0.0914% (0.95 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA GLN 32 16.24 +/- 1.40 0.001% * 0.0235% (0.24 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LYS+ 33 20.58 +/- 0.40 0.000% * 0.0947% (0.98 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA GLU- 29 15.52 +/- 1.13 0.001% * 0.0111% (0.11 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLN 32 17.65 +/- 1.19 0.001% * 0.0235% (0.24 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLU- 29 19.58 +/- 1.07 0.000% * 0.0255% (0.26 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA GLU- 29 19.93 +/- 1.32 0.000% * 0.0255% (0.26 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLN 32 19.82 +/- 1.22 0.000% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLN 32 19.85 +/- 0.74 0.000% * 0.0229% (0.24 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LYS+ 33 30.43 +/- 0.83 0.000% * 0.2408% (0.25 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLU- 29 22.17 +/- 0.62 0.000% * 0.0249% (0.26 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLU- 29 22.99 +/- 0.90 0.000% * 0.0264% (0.27 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 33 27.03 +/- 0.50 0.000% * 0.0547% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA LYS+ 33 23.84 +/- 1.00 0.000% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA LYS+ 33 30.26 +/- 0.98 0.000% * 0.0932% (0.97 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA GLU- 29 28.91 +/- 0.95 0.000% * 0.0672% (0.07 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA LYS+ 33 30.94 +/- 0.74 0.000% * 0.0957% (0.99 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA GLN 32 29.49 +/- 1.06 0.000% * 0.0619% (0.06 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLU- 29 26.84 +/- 0.93 0.000% * 0.0267% (0.28 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLU- 29 28.79 +/- 1.21 0.000% * 0.0260% (0.27 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLN 32 28.80 +/- 0.94 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA GLU- 29 26.47 +/- 0.63 0.000% * 0.0153% (0.16 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA GLN 32 26.55 +/- 0.68 0.000% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 33 27.59 +/- 1.55 0.000% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLN 32 30.28 +/- 0.91 0.000% * 0.0240% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA GLN 32 25.19 +/- 1.13 0.000% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 29 25.06 +/- 2.05 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA GLU- 29 27.79 +/- 0.81 0.000% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLN 32 25.66 +/- 1.80 0.000% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 272 (1.38, 4.01, 59.34 ppm): 45 chemical-shift based assignments, quality = 1.0, support = 6.24, residual support = 157.1: * O T HG3 LYS+ 33 - HA LYS+ 33 3.06 +/- 0.26 93.927% * 94.7097% (1.00 10.00 6.24 157.13) = 99.984% kept T HG3 LYS+ 33 - HA GLN 32 5.92 +/- 0.87 3.082% * 0.2436% (0.26 10.00 0.02 12.25) = 0.008% T HG3 LYS+ 33 - HA GLU- 29 6.71 +/- 1.83 2.514% * 0.2644% (0.28 10.00 0.02 0.02) = 0.007% QB ALA 12 - HA LYS+ 33 12.27 +/- 2.03 0.053% * 0.0758% (0.80 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA LYS+ 33 17.10 +/- 1.43 0.004% * 0.8959% (0.95 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 33 11.97 +/- 0.80 0.030% * 0.0914% (0.97 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA GLN 32 15.12 +/- 2.01 0.008% * 0.2304% (0.24 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA GLU- 29 10.30 +/- 0.42 0.073% * 0.0255% (0.27 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 33 12.02 +/- 0.50 0.028% * 0.0498% (0.53 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 33 20.68 +/- 1.13 0.001% * 0.9387% (0.99 10.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 33 13.96 +/- 0.32 0.012% * 0.0939% (0.99 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA GLN 32 10.32 +/- 1.16 0.077% * 0.0128% (0.14 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA GLN 32 11.68 +/- 0.42 0.033% * 0.0235% (0.25 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA LYS+ 33 20.98 +/- 0.80 0.001% * 0.7584% (0.80 10.00 0.02 0.02) = 0.000% QB ALA 12 - HA GLU- 29 14.79 +/- 2.71 0.024% * 0.0212% (0.22 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA GLN 32 19.11 +/- 1.28 0.002% * 0.1950% (0.21 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA GLU- 29 20.14 +/- 1.84 0.001% * 0.2501% (0.26 10.00 0.02 0.02) = 0.000% HB VAL 42 - HA GLN 32 14.23 +/- 0.73 0.010% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 33 13.60 +/- 1.20 0.014% * 0.0146% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA GLN 32 15.74 +/- 2.19 0.010% * 0.0195% (0.21 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA GLU- 29 13.80 +/- 0.97 0.012% * 0.0139% (0.15 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA GLU- 29 23.08 +/- 1.35 0.001% * 0.2621% (0.28 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA GLU- 29 21.85 +/- 1.22 0.001% * 0.2117% (0.22 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA GLN 32 22.90 +/- 1.16 0.001% * 0.2414% (0.25 10.00 0.02 0.02) = 0.000% HG LEU 98 - HA GLN 32 11.84 +/- 1.78 0.038% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA GLU- 29 15.91 +/- 0.62 0.005% * 0.0262% (0.28 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 33 17.31 +/- 0.46 0.003% * 0.0263% (0.28 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA GLU- 29 15.22 +/- 0.36 0.007% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA GLU- 29 14.97 +/- 1.53 0.008% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA GLU- 29 15.37 +/- 0.38 0.006% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA GLN 32 17.41 +/- 0.35 0.003% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA GLU- 29 17.24 +/- 0.52 0.003% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 33 21.59 +/- 0.54 0.001% * 0.0211% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 33 20.57 +/- 0.55 0.001% * 0.0146% (0.15 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA LYS+ 33 24.40 +/- 2.30 0.000% * 0.0236% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA GLN 32 19.68 +/- 0.48 0.001% * 0.0054% (0.06 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA GLN 32 18.62 +/- 0.55 0.002% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 33 25.77 +/- 0.88 0.000% * 0.0236% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 33 32.28 +/- 0.46 0.000% * 0.0849% (0.90 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA GLN 32 24.21 +/- 2.56 0.000% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA GLU- 29 24.57 +/- 1.10 0.000% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA GLN 32 24.72 +/- 0.98 0.000% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA GLN 32 31.97 +/- 0.94 0.000% * 0.0218% (0.23 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA GLU- 29 32.79 +/- 0.67 0.000% * 0.0237% (0.25 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA GLU- 29 27.40 +/- 2.22 0.000% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.05 A, kept. Peak 273 (1.63, 4.01, 59.34 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 157.1: * T QD LYS+ 33 - HA LYS+ 33 2.88 +/- 0.83 95.625% * 97.7340% (1.00 10.00 5.00 157.13) = 99.988% kept T QD LYS+ 33 - HA GLU- 29 6.61 +/- 1.59 3.340% * 0.2729% (0.28 10.00 0.02 0.02) = 0.010% T QD LYS+ 33 - HA GLN 32 6.25 +/- 1.26 1.016% * 0.2513% (0.26 10.00 0.02 12.25) = 0.003% HD2 LYS+ 74 - HA LYS+ 33 18.04 +/- 0.63 0.004% * 0.0553% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 33 21.62 +/- 0.55 0.001% * 0.0848% (0.87 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 33 31.99 +/- 0.93 0.000% * 0.8765% (0.90 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA GLU- 29 16.98 +/- 0.59 0.006% * 0.0154% (0.16 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA GLN 32 18.17 +/- 0.57 0.004% * 0.0142% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA LYS+ 33 24.91 +/- 1.10 0.001% * 0.0977% (1.00 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA GLN 32 30.72 +/- 1.56 0.000% * 0.2254% (0.23 10.00 0.02 0.02) = 0.000% QB ALA 57 - HA GLU- 29 21.15 +/- 0.76 0.001% * 0.0237% (0.24 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA GLU- 29 32.19 +/- 1.31 0.000% * 0.2447% (0.25 10.00 0.02 0.02) = 0.000% QB ALA 57 - HA GLN 32 21.96 +/- 0.63 0.001% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA GLN 32 26.39 +/- 1.06 0.000% * 0.0251% (0.26 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA GLU- 29 29.35 +/- 0.80 0.000% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA LYS+ 33 31.32 +/- 0.64 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA GLU- 29 29.85 +/- 0.91 0.000% * 0.0054% (0.06 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA GLN 32 31.32 +/- 0.64 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.09 A, kept. Peak 274 (2.92, 4.01, 59.34 ppm): 24 chemical-shift based assignments, quality = 0.859, support = 5.17, residual support = 133.7: * T QE LYS+ 33 - HA LYS+ 33 3.48 +/- 0.74 33.755% * 71.2800% (1.00 10.00 5.61 157.13) = 83.718% kept T HB2 ASN 35 - HA GLN 32 3.08 +/- 0.64 56.129% * 6.2529% (0.09 10.00 2.33 7.96) = 12.212% kept T HB2 ASN 28 - HA GLU- 29 4.44 +/- 0.11 5.953% * 19.5065% (0.27 10.00 4.78 30.10) = 4.041% kept T QE LYS+ 33 - HA GLU- 29 6.50 +/- 1.49 1.590% * 0.1990% (0.28 10.00 0.02 0.02) = 0.011% T QE LYS+ 33 - HA GLN 32 6.50 +/- 1.13 1.320% * 0.1833% (0.26 10.00 0.02 12.25) = 0.008% T HB2 ASN 35 - HA LYS+ 33 5.85 +/- 0.24 0.966% * 0.2431% (0.34 10.00 0.02 0.54) = 0.008% T HB2 ASN 28 - HA GLN 32 8.21 +/- 0.43 0.154% * 0.1797% (0.25 10.00 0.02 0.02) = 0.001% T HB2 ASN 28 - HA LYS+ 33 11.11 +/- 0.41 0.023% * 0.6987% (0.98 10.00 0.02 0.02) = 0.001% T HB2 ASN 35 - HA GLU- 29 8.87 +/- 0.64 0.079% * 0.0679% (0.10 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HA LYS+ 33 19.87 +/- 1.22 0.001% * 0.6393% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - HA LYS+ 33 12.18 +/- 1.59 0.018% * 0.0110% (0.15 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HA GLU- 29 21.95 +/- 1.32 0.000% * 0.1785% (0.25 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HA GLN 32 21.94 +/- 1.32 0.000% * 0.1644% (0.23 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA LYS+ 33 21.72 +/- 0.63 0.000% * 0.1587% (0.22 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA GLU- 29 17.69 +/- 0.55 0.001% * 0.0443% (0.06 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA GLN 32 20.80 +/- 0.54 0.001% * 0.0408% (0.06 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA GLU- 29 18.72 +/- 1.52 0.001% * 0.0137% (0.19 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LYS+ 33 24.16 +/- 1.24 0.000% * 0.0490% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HA GLN 32 15.33 +/- 1.36 0.004% * 0.0028% (0.04 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA GLN 32 20.90 +/- 1.21 0.001% * 0.0126% (0.18 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LYS+ 33 26.50 +/- 0.69 0.000% * 0.0461% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA GLU- 29 22.08 +/- 0.64 0.000% * 0.0129% (0.18 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HA GLU- 29 18.34 +/- 1.01 0.001% * 0.0031% (0.04 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA GLN 32 25.26 +/- 0.57 0.000% * 0.0119% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 275 (4.01, 1.86, 32.27 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 6.44, residual support = 157.1: * O T HA LYS+ 33 - QB LYS+ 33 2.27 +/- 0.10 96.834% * 98.1731% (1.00 10.00 6.44 157.13) = 99.993% kept T HA GLU- 29 - QB LYS+ 33 6.37 +/- 1.09 0.485% * 0.9474% (0.97 10.00 0.02 0.02) = 0.005% T HA GLN 32 - QB LYS+ 33 5.41 +/- 0.17 0.548% * 0.2730% (0.28 10.00 0.02 12.25) = 0.002% HB2 SER 37 - QB LYS+ 33 4.83 +/- 0.70 2.056% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HA VAL 70 - QB LYS+ 33 8.22 +/- 1.11 0.063% * 0.0852% (0.87 1.00 0.02 0.02) = 0.000% HA VAL 18 - QB LYS+ 33 10.34 +/- 0.85 0.014% * 0.0929% (0.95 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QB LYS+ 33 19.59 +/- 0.99 0.000% * 0.0880% (0.90 1.00 0.02 0.02) = 0.000% HA GLN 116 - QB LYS+ 33 22.74 +/- 0.86 0.000% * 0.0852% (0.87 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - QB LYS+ 33 25.40 +/- 0.69 0.000% * 0.1515% (0.15 10.00 0.02 0.02) = 0.000% HA SER 48 - QB LYS+ 33 23.04 +/- 0.70 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% HA ALA 88 - QB LYS+ 33 24.92 +/- 0.87 0.000% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 276 (1.86, 1.86, 32.27 ppm): 1 diagonal assignment: * QB LYS+ 33 - QB LYS+ 33 (1.00) kept Peak 278 (1.38, 1.86, 32.27 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 6.19, residual support = 157.1: * O T HG3 LYS+ 33 - QB LYS+ 33 2.44 +/- 0.10 99.840% * 96.3761% (1.00 10.00 6.19 157.13) = 100.000% kept T QB LEU 98 - QB LYS+ 33 10.59 +/- 0.67 0.017% * 0.5071% (0.53 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - QB LYS+ 33 8.85 +/- 0.88 0.055% * 0.0930% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 12 - QB LYS+ 33 10.09 +/- 1.83 0.056% * 0.0772% (0.80 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QB LYS+ 33 15.84 +/- 1.35 0.002% * 0.9117% (0.95 10.00 0.02 0.02) = 0.000% HB VAL 42 - QB LYS+ 33 11.07 +/- 0.71 0.012% * 0.0955% (0.99 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QB LYS+ 33 16.64 +/- 1.20 0.001% * 0.9552% (0.99 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QB LYS+ 33 18.12 +/- 0.93 0.001% * 0.7717% (0.80 10.00 0.02 0.02) = 0.000% HG LEU 98 - QB LYS+ 33 11.64 +/- 1.11 0.011% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB LYS+ 33 13.45 +/- 0.52 0.004% * 0.0268% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QB LYS+ 33 16.89 +/- 0.67 0.001% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - QB LYS+ 33 18.12 +/- 0.61 0.001% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QB LYS+ 33 21.04 +/- 2.11 0.000% * 0.0240% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QB LYS+ 33 21.45 +/- 0.97 0.000% * 0.0240% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QB LYS+ 33 27.32 +/- 0.68 0.000% * 0.0864% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 279 (1.63, 1.86, 32.27 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.06, residual support = 157.1: * O T QD LYS+ 33 - QB LYS+ 33 2.38 +/- 0.24 99.996% * 97.3258% (1.00 10.00 5.06 157.13) = 100.000% kept T HD2 LYS+ 74 - QB LYS+ 33 14.17 +/- 0.61 0.003% * 0.5510% (0.57 10.00 0.02 0.02) = 0.000% T HB3 LEU 123 - QB LYS+ 33 21.30 +/- 1.45 0.000% * 0.9733% (1.00 10.00 0.02 0.02) = 0.000% QB ALA 57 - QB LYS+ 33 17.68 +/- 0.62 0.001% * 0.0844% (0.87 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QB LYS+ 33 27.40 +/- 0.89 0.000% * 0.8728% (0.90 10.00 0.02 0.02) = 0.000% T HG3 ARG+ 54 - QB LYS+ 33 26.01 +/- 0.66 0.000% * 0.1926% (0.20 10.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.01 A, kept. Peak 280 (2.92, 1.86, 32.27 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.63, residual support = 157.1: * T QE LYS+ 33 - QB LYS+ 33 2.76 +/- 0.75 98.369% * 98.6189% (1.00 10.00 5.63 157.13) = 99.999% kept HB2 ASN 35 - QB LYS+ 33 6.68 +/- 0.42 1.237% * 0.0336% (0.34 1.00 0.02 0.54) = 0.000% HB2 ASN 28 - QB LYS+ 33 9.45 +/- 0.76 0.166% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - QB LYS+ 33 16.10 +/- 1.16 0.007% * 0.8844% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - QB LYS+ 33 10.25 +/- 1.71 0.215% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - QB LYS+ 33 17.58 +/- 0.65 0.004% * 0.2196% (0.22 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QB LYS+ 33 20.68 +/- 1.15 0.002% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QB LYS+ 33 21.90 +/- 0.71 0.001% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 287 (4.01, 1.38, 25.23 ppm): 44 chemical-shift based assignments, quality = 0.992, support = 6.22, residual support = 155.6: * O T HA LYS+ 33 - HG3 LYS+ 33 3.06 +/- 0.26 78.181% * 74.2013% (1.00 10.00 6.24 157.13) = 98.919% kept T HA GLN 32 - HG3 LYS+ 33 5.92 +/- 0.87 2.972% * 20.6307% (0.28 10.00 4.57 12.25) = 1.046% kept T HA GLU- 29 - HG3 LYS+ 33 6.71 +/- 1.83 2.467% * 0.7161% (0.97 10.00 0.02 0.02) = 0.030% HB2 SER 37 - HG3 LYS+ 33 6.01 +/- 2.26 15.882% * 0.0165% (0.22 1.00 0.02 0.02) = 0.004% HA VAL 18 - HG3 LYS+ 65 8.60 +/- 1.12 0.271% * 0.0606% (0.82 1.00 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 33 9.91 +/- 1.58 0.105% * 0.0644% (0.87 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 LYS+ 33 12.09 +/- 0.95 0.028% * 0.0702% (0.95 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 LYS+ 102 17.10 +/- 1.43 0.003% * 0.3686% (0.50 10.00 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 65 12.65 +/- 0.87 0.020% * 0.0556% (0.75 1.00 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 65 13.32 +/- 0.88 0.014% * 0.0556% (0.75 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 102 15.12 +/- 2.01 0.007% * 0.1025% (0.14 10.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 LYS+ 65 20.68 +/- 1.13 0.001% * 0.6408% (0.86 10.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 LYS+ 106 20.98 +/- 0.80 0.001% * 0.4715% (0.64 10.00 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 LYS+ 102 20.14 +/- 1.84 0.001% * 0.3557% (0.48 10.00 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 106 14.28 +/- 0.44 0.009% * 0.0409% (0.55 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 LYS+ 65 23.08 +/- 1.35 0.001% * 0.6184% (0.83 10.00 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 LYS+ 106 21.85 +/- 1.22 0.001% * 0.4550% (0.61 10.00 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 102 14.89 +/- 0.91 0.007% * 0.0320% (0.43 1.00 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 106 15.74 +/- 0.54 0.005% * 0.0409% (0.55 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 106 19.11 +/- 1.28 0.001% * 0.1311% (0.18 10.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 LYS+ 106 17.40 +/- 0.53 0.003% * 0.0446% (0.60 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HG3 LYS+ 106 19.36 +/- 0.48 0.001% * 0.0728% (0.10 10.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 65 22.90 +/- 1.16 0.001% * 0.1782% (0.24 10.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 33 21.71 +/- 1.41 0.001% * 0.0665% (0.90 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HG3 LYS+ 102 16.07 +/- 2.03 0.006% * 0.0082% (0.11 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 65 20.24 +/- 1.51 0.001% * 0.0337% (0.45 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 LYS+ 102 20.93 +/- 1.02 0.001% * 0.0349% (0.47 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HG3 LYS+ 65 18.84 +/- 1.24 0.002% * 0.0143% (0.19 1.00 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 102 22.19 +/- 1.24 0.001% * 0.0320% (0.43 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 106 23.53 +/- 1.90 0.000% * 0.0423% (0.57 1.00 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 33 26.04 +/- 1.15 0.000% * 0.0644% (0.87 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 106 22.67 +/- 0.56 0.001% * 0.0248% (0.33 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HG3 LYS+ 106 20.45 +/- 1.29 0.001% * 0.0105% (0.14 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 65 20.14 +/- 1.21 0.001% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 106 21.78 +/- 0.92 0.001% * 0.0146% (0.20 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 33 25.97 +/- 1.08 0.000% * 0.0390% (0.53 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 65 28.44 +/- 1.32 0.000% * 0.0575% (0.77 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 102 27.82 +/- 2.42 0.000% * 0.0331% (0.45 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 33 27.91 +/- 1.46 0.000% * 0.0229% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 65 29.69 +/- 1.05 0.000% * 0.0198% (0.27 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 102 31.13 +/- 1.05 0.000% * 0.0194% (0.26 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 33 28.75 +/- 0.72 0.000% * 0.0114% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 102 29.07 +/- 1.17 0.000% * 0.0114% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 102 29.46 +/- 1.16 0.000% * 0.0057% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 288 (1.86, 1.38, 25.23 ppm): 56 chemical-shift based assignments, quality = 0.832, support = 6.09, residual support = 147.5: * O T QB LYS+ 33 - HG3 LYS+ 33 2.44 +/- 0.10 44.563% * 60.0127% (1.00 10.00 6.19 157.13) = 57.958% kept O T QB LYS+ 106 - HG3 LYS+ 106 2.36 +/- 0.07 53.775% * 36.0742% (0.60 10.00 5.94 134.24) = 42.041% kept HB ILE 103 - HG3 LYS+ 106 5.29 +/- 0.40 0.492% * 0.0361% (0.60 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 106 5.38 +/- 0.27 0.413% * 0.0374% (0.62 1.00 0.02 20.18) = 0.000% HB ILE 103 - HG3 LYS+ 102 6.42 +/- 0.93 0.321% * 0.0282% (0.47 1.00 0.02 22.36) = 0.000% HB3 GLN 30 - HG3 LYS+ 33 6.04 +/- 1.18 0.369% * 0.0150% (0.25 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HG3 LYS+ 102 11.66 +/- 1.02 0.004% * 0.2820% (0.47 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 65 10.16 +/- 1.63 0.016% * 0.0478% (0.80 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 33 10.70 +/- 1.89 0.016% * 0.0247% (0.41 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 LYS+ 65 16.64 +/- 1.20 0.000% * 0.5182% (0.86 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 LYS+ 102 15.84 +/- 1.35 0.001% * 0.2981% (0.50 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 102 11.51 +/- 1.24 0.006% * 0.0292% (0.49 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HG3 LYS+ 65 17.88 +/- 0.70 0.000% * 0.4902% (0.82 10.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HG3 LYS+ 33 18.92 +/- 0.74 0.000% * 0.5677% (0.95 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 102 11.27 +/- 2.33 0.009% * 0.0123% (0.20 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 LYS+ 106 18.12 +/- 0.93 0.000% * 0.3814% (0.64 10.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 65 11.79 +/- 0.89 0.004% * 0.0129% (0.22 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 33 16.34 +/- 1.74 0.001% * 0.0554% (0.92 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 65 16.36 +/- 1.17 0.001% * 0.0500% (0.83 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 65 15.31 +/- 0.97 0.001% * 0.0293% (0.49 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 106 14.65 +/- 0.60 0.001% * 0.0216% (0.36 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 65 17.47 +/- 1.07 0.000% * 0.0508% (0.85 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 33 18.95 +/- 1.17 0.000% * 0.0568% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 33 20.37 +/- 1.08 0.000% * 0.0588% (0.98 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 106 14.19 +/- 0.56 0.001% * 0.0059% (0.10 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 65 20.42 +/- 3.17 0.000% * 0.0213% (0.36 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 106 17.42 +/- 0.44 0.000% * 0.0157% (0.26 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 106 16.16 +/- 0.57 0.001% * 0.0095% (0.16 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 106 20.44 +/- 1.46 0.000% * 0.0352% (0.59 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 33 22.21 +/- 1.27 0.000% * 0.0579% (0.97 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 65 17.40 +/- 1.24 0.000% * 0.0129% (0.22 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 102 20.60 +/- 2.11 0.000% * 0.0275% (0.46 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 106 20.97 +/- 0.71 0.000% * 0.0378% (0.63 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 106 17.21 +/- 0.68 0.000% * 0.0095% (0.16 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 65 23.09 +/- 0.58 0.000% * 0.0490% (0.82 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 106 17.81 +/- 1.04 0.000% * 0.0095% (0.16 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 106 22.10 +/- 0.68 0.000% * 0.0368% (0.61 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 106 22.87 +/- 1.08 0.000% * 0.0368% (0.61 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 65 19.58 +/- 1.32 0.000% * 0.0129% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 102 18.15 +/- 1.32 0.000% * 0.0074% (0.12 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 65 25.03 +/- 1.00 0.000% * 0.0500% (0.83 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 65 26.93 +/- 1.63 0.000% * 0.0514% (0.86 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 33 25.58 +/- 0.86 0.000% * 0.0340% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 102 20.17 +/- 1.34 0.000% * 0.0074% (0.12 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 33 28.39 +/- 1.43 0.000% * 0.0579% (0.97 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 33 23.25 +/- 1.64 0.000% * 0.0150% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 33 29.42 +/- 1.07 0.000% * 0.0595% (0.99 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 102 24.67 +/- 1.30 0.000% * 0.0169% (0.28 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 65 22.62 +/- 1.23 0.000% * 0.0080% (0.13 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 102 28.09 +/- 1.58 0.000% * 0.0288% (0.48 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 102 29.98 +/- 1.12 0.000% * 0.0295% (0.49 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 102 31.44 +/- 1.27 0.000% * 0.0288% (0.48 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 33 26.36 +/- 1.67 0.000% * 0.0093% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 33 28.92 +/- 0.82 0.000% * 0.0150% (0.25 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 102 24.04 +/- 1.26 0.000% * 0.0046% (0.08 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 102 27.70 +/- 0.99 0.000% * 0.0074% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 290 (1.38, 1.38, 25.23 ppm): 4 diagonal assignments: * HG3 LYS+ 33 - HG3 LYS+ 33 (1.00) kept HG3 LYS+ 65 - HG3 LYS+ 65 (0.86) kept HG3 LYS+ 106 - HG3 LYS+ 106 (0.51) kept HG3 LYS+ 102 - HG3 LYS+ 102 (0.47) kept Peak 291 (1.63, 1.38, 25.23 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 4.54, residual support = 157.1: * O T QD LYS+ 33 - HG3 LYS+ 33 2.34 +/- 0.15 99.942% * 94.8130% (1.00 10.00 4.54 157.13) = 100.000% kept T HD3 LYS+ 111 - HG3 LYS+ 106 12.89 +/- 0.99 0.005% * 0.5403% (0.57 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 65 9.43 +/- 1.00 0.031% * 0.0710% (0.75 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 65 17.37 +/- 1.72 0.001% * 0.8188% (0.86 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 65 11.28 +/- 1.32 0.012% * 0.0464% (0.49 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 102 17.46 +/- 1.34 0.001% * 0.4710% (0.50 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 65 13.76 +/- 1.11 0.003% * 0.0819% (0.86 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 106 19.95 +/- 1.01 0.000% * 0.6025% (0.64 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 65 23.04 +/- 0.93 0.000% * 0.7343% (0.77 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 106 15.83 +/- 0.56 0.001% * 0.0523% (0.55 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 33 16.25 +/- 1.00 0.001% * 0.0537% (0.57 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 102 23.33 +/- 1.57 0.000% * 0.4224% (0.45 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 106 15.59 +/- 0.85 0.001% * 0.0341% (0.36 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 106 17.58 +/- 0.61 0.001% * 0.0602% (0.64 1.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 33 20.12 +/- 0.94 0.000% * 0.0822% (0.87 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 33 31.16 +/- 0.83 0.000% * 0.8503% (0.90 10.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 65 17.12 +/- 1.56 0.001% * 0.0162% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 102 20.60 +/- 1.42 0.000% * 0.0471% (0.50 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 33 24.52 +/- 1.92 0.000% * 0.0948% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 102 22.96 +/- 0.94 0.000% * 0.0409% (0.43 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 102 21.98 +/- 1.06 0.000% * 0.0267% (0.28 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 106 22.81 +/- 0.81 0.000% * 0.0119% (0.13 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 33 29.44 +/- 1.18 0.000% * 0.0188% (0.20 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 102 32.29 +/- 1.19 0.000% * 0.0093% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.04 A, kept. Peak 292 (2.92, 1.38, 25.23 ppm): 32 chemical-shift based assignments, quality = 0.903, support = 4.67, residual support = 158.9: * O T QE LYS+ 33 - HG3 LYS+ 33 2.80 +/- 0.54 50.356% * 54.6859% (1.00 10.00 4.97 157.13) = 56.826% kept O T QE LYS+ 65 - HG3 LYS+ 65 2.77 +/- 0.61 49.399% * 42.3520% (0.77 10.00 4.28 161.24) = 43.174% kept HB2 ASN 35 - HG3 LYS+ 33 7.50 +/- 0.58 0.166% * 0.0187% (0.34 1.00 0.02 0.54) = 0.000% HB2 ASN 28 - HG3 LYS+ 33 10.30 +/- 1.59 0.025% * 0.0536% (0.98 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 65 17.83 +/- 1.94 0.001% * 0.4722% (0.86 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 33 18.47 +/- 1.49 0.001% * 0.4904% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 33 12.15 +/- 2.30 0.030% * 0.0084% (0.15 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 102 17.87 +/- 1.68 0.001% * 0.2717% (0.50 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 106 19.72 +/- 0.63 0.000% * 0.3116% (0.57 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 106 20.38 +/- 1.39 0.000% * 0.3475% (0.64 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 65 18.75 +/- 1.14 0.001% * 0.1051% (0.19 10.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 102 12.88 +/- 1.87 0.006% * 0.0093% (0.17 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 65 13.61 +/- 1.40 0.007% * 0.0073% (0.13 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 33 19.80 +/- 1.30 0.000% * 0.1217% (0.22 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 102 23.93 +/- 0.92 0.000% * 0.2436% (0.45 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 106 20.11 +/- 0.67 0.000% * 0.0774% (0.14 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 106 19.55 +/- 1.63 0.001% * 0.0239% (0.44 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 106 20.41 +/- 1.26 0.000% * 0.0341% (0.62 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 102 20.04 +/- 1.74 0.000% * 0.0266% (0.49 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 106 18.10 +/- 1.28 0.001% * 0.0119% (0.22 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 33 23.06 +/- 1.81 0.000% * 0.0376% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 65 22.28 +/- 1.23 0.000% * 0.0305% (0.56 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 65 24.23 +/- 1.20 0.000% * 0.0463% (0.85 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 106 22.51 +/- 0.70 0.000% * 0.0225% (0.41 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 102 26.76 +/- 1.04 0.000% * 0.0605% (0.11 10.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 33 24.61 +/- 1.04 0.000% * 0.0354% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 102 17.64 +/- 1.23 0.001% * 0.0042% (0.08 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 65 23.18 +/- 1.79 0.000% * 0.0161% (0.29 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 106 19.74 +/- 0.73 0.000% * 0.0054% (0.10 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 102 24.80 +/- 1.68 0.000% * 0.0187% (0.34 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 65 28.67 +/- 0.98 0.000% * 0.0324% (0.59 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 102 30.18 +/- 1.07 0.000% * 0.0176% (0.32 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 293 (4.01, 1.63, 29.57 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 157.1: * T HA LYS+ 33 - QD LYS+ 33 2.88 +/- 0.83 81.535% * 96.0049% (1.00 10.00 5.00 157.13) = 99.957% kept T HA GLU- 29 - QD LYS+ 33 6.61 +/- 1.59 3.050% * 0.9265% (0.97 10.00 0.02 0.02) = 0.036% HB2 SER 37 - QD LYS+ 33 5.62 +/- 1.37 13.999% * 0.0214% (0.22 1.00 0.02 0.02) = 0.004% T HA GLN 32 - QD LYS+ 33 6.25 +/- 1.26 0.807% * 0.2669% (0.28 10.00 0.02 12.25) = 0.003% HA VAL 70 - QD LYS+ 33 9.50 +/- 1.51 0.475% * 0.0833% (0.87 1.00 0.02 0.02) = 0.001% HA VAL 18 - QD LYS+ 33 11.30 +/- 1.20 0.086% * 0.0908% (0.95 1.00 0.02 0.02) = 0.000% HA GLN 116 - HD3 LYS+ 111 11.63 +/- 0.24 0.034% * 0.0746% (0.78 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HD3 LYS+ 111 14.73 +/- 1.23 0.009% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QD LYS+ 33 20.27 +/- 1.31 0.001% * 0.0861% (0.90 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HD3 LYS+ 111 31.99 +/- 0.93 0.000% * 0.8603% (0.90 10.00 0.02 0.02) = 0.000% T HA GLU- 29 - HD3 LYS+ 111 32.19 +/- 1.31 0.000% * 0.8303% (0.86 10.00 0.02 0.02) = 0.000% HA GLN 116 - QD LYS+ 33 24.19 +/- 1.31 0.001% * 0.0833% (0.87 1.00 0.02 0.02) = 0.000% HA VAL 18 - HD3 LYS+ 111 23.42 +/- 0.91 0.001% * 0.0814% (0.85 1.00 0.02 0.02) = 0.000% HA SER 48 - HD3 LYS+ 111 21.74 +/- 1.22 0.001% * 0.0453% (0.47 1.00 0.02 0.02) = 0.000% HA VAL 70 - HD3 LYS+ 111 24.85 +/- 0.78 0.000% * 0.0746% (0.78 1.00 0.02 0.02) = 0.000% HA SER 48 - QD LYS+ 33 23.96 +/- 0.99 0.001% * 0.0505% (0.53 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HD3 LYS+ 111 30.72 +/- 1.56 0.000% * 0.2392% (0.25 10.00 0.02 0.02) = 0.000% HA ALA 88 - HD3 LYS+ 111 23.40 +/- 0.84 0.001% * 0.0266% (0.28 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HD3 LYS+ 111 29.07 +/- 1.06 0.000% * 0.0772% (0.80 1.00 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 33 26.01 +/- 1.11 0.000% * 0.0296% (0.31 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 33 26.65 +/- 1.06 0.000% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HD3 LYS+ 111 31.14 +/- 0.93 0.000% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 294 (1.86, 1.63, 29.57 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 5.06, residual support = 157.1: * O T QB LYS+ 33 - QD LYS+ 33 2.38 +/- 0.24 99.584% * 94.1852% (1.00 10.00 5.06 157.13) = 100.000% kept HB3 GLN 30 - QD LYS+ 33 6.55 +/- 0.52 0.324% * 0.0235% (0.25 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - QD LYS+ 33 14.76 +/- 1.71 0.003% * 0.8694% (0.92 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HD3 LYS+ 111 10.07 +/- 0.83 0.022% * 0.0798% (0.85 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD LYS+ 33 10.24 +/- 0.94 0.021% * 0.0387% (0.41 1.00 0.02 0.02) = 0.000% HB ILE 56 - HD3 LYS+ 111 10.69 +/- 0.49 0.015% * 0.0478% (0.51 1.00 0.02 2.28) = 0.000% T HG2 ARG+ 54 - HD3 LYS+ 111 17.85 +/- 1.13 0.001% * 0.8145% (0.86 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD3 LYS+ 111 13.56 +/- 0.76 0.003% * 0.0827% (0.88 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HD3 LYS+ 111 11.23 +/- 1.08 0.013% * 0.0210% (0.22 1.00 0.02 0.02) = 0.000% T HG LEU 123 - HD3 LYS+ 111 18.28 +/- 0.88 0.001% * 0.2105% (0.22 10.00 0.02 0.02) = 0.000% HB2 MET 92 - HD3 LYS+ 111 12.65 +/- 2.02 0.010% * 0.0130% (0.14 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - QD LYS+ 33 26.08 +/- 1.45 0.000% * 0.9090% (0.97 10.00 0.02 0.02) = 0.000% T HG LEU 123 - QD LYS+ 33 21.48 +/- 1.72 0.000% * 0.2349% (0.25 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 33 18.14 +/- 0.71 0.001% * 0.0891% (0.95 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD3 LYS+ 111 17.89 +/- 1.08 0.001% * 0.0798% (0.85 1.00 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 33 18.35 +/- 0.84 0.001% * 0.0891% (0.95 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HD3 LYS+ 111 26.64 +/- 1.19 0.000% * 0.7791% (0.83 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HD3 LYS+ 111 27.40 +/- 0.89 0.000% * 0.8440% (0.90 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 33 19.44 +/- 0.99 0.000% * 0.0923% (0.98 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD3 LYS+ 111 19.42 +/- 0.83 0.000% * 0.0837% (0.89 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 33 20.52 +/- 0.95 0.000% * 0.0909% (0.97 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 33 23.87 +/- 1.10 0.000% * 0.0533% (0.57 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HD3 LYS+ 111 25.71 +/- 0.79 0.000% * 0.0815% (0.86 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 33 27.32 +/- 0.81 0.000% * 0.0934% (0.99 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 33 24.75 +/- 1.67 0.000% * 0.0145% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD3 LYS+ 111 28.75 +/- 1.43 0.000% * 0.0347% (0.37 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 33 26.90 +/- 1.16 0.000% * 0.0235% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HD3 LYS+ 111 27.29 +/- 1.30 0.000% * 0.0210% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 296 (1.38, 1.63, 29.57 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 4.54, residual support = 157.1: * O T HG3 LYS+ 33 - QD LYS+ 33 2.34 +/- 0.15 99.727% * 93.1714% (1.00 10.00 4.54 157.13) = 100.000% kept QB ALA 12 - QD LYS+ 33 9.25 +/- 1.99 0.122% * 0.0746% (0.80 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HD3 LYS+ 111 7.71 +/- 0.51 0.086% * 0.0749% (0.80 1.00 0.02 26.79) = 0.000% T HG3 LYS+ 106 - HD3 LYS+ 111 12.89 +/- 0.99 0.005% * 0.6686% (0.72 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - QD LYS+ 33 10.21 +/- 0.99 0.020% * 0.0899% (0.97 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 121 - HD3 LYS+ 111 12.96 +/- 1.37 0.004% * 0.2082% (0.22 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QD LYS+ 33 17.37 +/- 1.72 0.001% * 0.9235% (0.99 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QD LYS+ 33 17.46 +/- 1.34 0.001% * 0.8814% (0.95 10.00 0.02 0.02) = 0.000% HB VAL 42 - QD LYS+ 33 12.71 +/- 1.06 0.005% * 0.0923% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HD3 LYS+ 111 10.53 +/- 1.10 0.016% * 0.0208% (0.22 1.00 0.02 0.02) = 0.000% QB LEU 98 - QD LYS+ 33 12.25 +/- 0.58 0.005% * 0.0490% (0.53 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QD LYS+ 33 19.95 +/- 1.01 0.000% * 0.7461% (0.80 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HD3 LYS+ 111 23.04 +/- 0.93 0.000% * 0.8275% (0.89 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HD3 LYS+ 111 23.33 +/- 1.57 0.000% * 0.7898% (0.85 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD LYS+ 33 14.42 +/- 0.83 0.002% * 0.0259% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 33 13.56 +/- 1.06 0.003% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HB VAL 42 - HD3 LYS+ 111 18.85 +/- 0.81 0.000% * 0.0828% (0.89 1.00 0.02 0.02) = 0.000% QB LEU 98 - HD3 LYS+ 111 18.10 +/- 0.81 0.001% * 0.0439% (0.47 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HD3 LYS+ 111 31.16 +/- 0.83 0.000% * 0.8349% (0.90 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HD3 LYS+ 111 23.48 +/- 1.14 0.000% * 0.0806% (0.86 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 33 18.94 +/- 0.75 0.000% * 0.0207% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD LYS+ 33 17.87 +/- 0.83 0.001% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - HD3 LYS+ 111 19.69 +/- 0.70 0.000% * 0.0186% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD3 LYS+ 111 19.40 +/- 1.20 0.000% * 0.0129% (0.14 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD LYS+ 33 22.70 +/- 2.36 0.000% * 0.0232% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD3 LYS+ 111 22.33 +/- 0.95 0.000% * 0.0232% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 33 22.92 +/- 0.94 0.000% * 0.0232% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD LYS+ 33 28.79 +/- 1.15 0.000% * 0.0836% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HD3 LYS+ 111 24.39 +/- 1.04 0.000% * 0.0129% (0.14 1.00 0.02 0.02) = 0.000% QB ALA 12 - HD3 LYS+ 111 32.48 +/- 1.63 0.000% * 0.0669% (0.72 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.04 A, kept. Peak 297 (1.63, 1.63, 29.57 ppm): 2 diagonal assignments: * QD LYS+ 33 - QD LYS+ 33 (1.00) kept HD3 LYS+ 111 - HD3 LYS+ 111 (0.80) kept Peak 298 (2.92, 1.63, 29.57 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 4.17, residual support = 157.1: * O T QE LYS+ 33 - QD LYS+ 33 2.09 +/- 0.03 99.911% * 96.5704% (1.00 10.00 4.17 157.13) = 100.000% kept HB2 ASN 35 - QD LYS+ 33 7.63 +/- 0.95 0.060% * 0.0329% (0.34 1.00 0.02 0.54) = 0.000% HB2 ASN 28 - QD LYS+ 33 10.12 +/- 1.30 0.011% * 0.0947% (0.98 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - QD LYS+ 33 16.68 +/- 1.53 0.000% * 0.8661% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - QD LYS+ 33 11.01 +/- 2.23 0.017% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HD3 LYS+ 111 21.29 +/- 1.03 0.000% * 0.7761% (0.80 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - QD LYS+ 33 18.48 +/- 0.72 0.000% * 0.2150% (0.22 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HD3 LYS+ 111 29.50 +/- 1.21 0.000% * 0.8654% (0.90 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HD3 LYS+ 111 23.10 +/- 0.95 0.000% * 0.1927% (0.20 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 33 21.73 +/- 1.60 0.000% * 0.0663% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 33 22.78 +/- 0.96 0.000% * 0.0625% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HD3 LYS+ 111 23.34 +/- 1.50 0.000% * 0.0560% (0.58 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HD3 LYS+ 111 24.70 +/- 1.33 0.000% * 0.0594% (0.62 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HD3 LYS+ 111 30.34 +/- 1.23 0.000% * 0.0848% (0.88 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HD3 LYS+ 111 30.13 +/- 1.87 0.000% * 0.0295% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HD3 LYS+ 111 28.29 +/- 1.01 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 299 (4.01, 2.92, 42.01 ppm): 33 chemical-shift based assignments, quality = 0.991, support = 5.58, residual support = 155.5: * T HA LYS+ 33 - QE LYS+ 33 3.48 +/- 0.74 75.011% * 76.3050% (1.00 10.00 5.61 157.13) = 98.858% kept T HA GLN 32 - QE LYS+ 33 6.50 +/- 1.13 2.858% * 21.2156% (0.28 10.00 3.58 12.25) = 1.047% kept T HA GLU- 29 - QE LYS+ 33 6.50 +/- 1.49 7.120% * 0.7364% (0.97 10.00 0.02 0.02) = 0.091% HB2 SER 37 - QE LYS+ 33 6.19 +/- 1.50 11.848% * 0.0170% (0.22 1.00 0.02 0.02) = 0.003% HA VAL 70 - QE LYS+ 33 10.08 +/- 1.74 0.433% * 0.0662% (0.87 1.00 0.02 0.02) = 0.000% HA VAL 18 - QE LYS+ 65 9.01 +/- 0.97 0.325% * 0.0371% (0.49 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 ASP- 76 6.85 +/- 0.84 1.881% * 0.0060% (0.08 1.00 0.02 0.02) = 0.000% HA VAL 18 - QE LYS+ 33 11.65 +/- 1.65 0.146% * 0.0722% (0.95 1.00 0.02 0.02) = 0.000% HA GLN 116 - QE LYS+ 65 12.43 +/- 1.13 0.071% * 0.0340% (0.45 1.00 0.02 0.02) = 0.000% HA VAL 70 - QE LYS+ 65 12.81 +/- 1.11 0.040% * 0.0340% (0.45 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - QE LYS+ 65 19.87 +/- 1.22 0.003% * 0.3923% (0.51 10.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 ASP- 76 11.32 +/- 0.66 0.092% * 0.0102% (0.13 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HB2 ASP- 76 17.69 +/- 0.55 0.006% * 0.1098% (0.14 10.00 0.02 0.02) = 0.000% T HA GLU- 29 - QE LYS+ 65 21.95 +/- 1.32 0.001% * 0.3786% (0.50 10.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 ASP- 76 13.14 +/- 0.91 0.041% * 0.0108% (0.14 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QE LYS+ 33 20.23 +/- 1.25 0.003% * 0.0684% (0.90 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HB2 ASP- 76 21.72 +/- 0.63 0.002% * 0.1138% (0.15 10.00 0.02 0.02) = 0.000% T HA GLN 32 - QE LYS+ 65 21.94 +/- 1.32 0.002% * 0.1091% (0.14 10.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 ASP- 76 12.85 +/- 0.69 0.042% * 0.0035% (0.05 1.00 0.02 0.02) = 0.000% HA SER 48 - QE LYS+ 65 18.45 +/- 0.98 0.005% * 0.0206% (0.27 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 ASP- 76 12.46 +/- 0.82 0.050% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HB2 ASP- 76 20.80 +/- 0.54 0.002% * 0.0316% (0.04 10.00 0.02 0.02) = 0.000% HA GLN 116 - QE LYS+ 33 24.68 +/- 1.68 0.001% * 0.0662% (0.87 1.00 0.02 0.02) = 0.000% HA SER 48 - QE LYS+ 33 24.14 +/- 1.33 0.001% * 0.0401% (0.53 1.00 0.02 0.02) = 0.000% HB2 SER 37 - QE LYS+ 65 18.21 +/- 1.20 0.005% * 0.0087% (0.11 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 65 18.35 +/- 1.25 0.006% * 0.0061% (0.08 1.00 0.02 0.02) = 0.000% HA VAL 70 - HB2 ASP- 76 20.65 +/- 0.80 0.002% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QE LYS+ 65 26.43 +/- 1.09 0.001% * 0.0352% (0.46 1.00 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 33 26.12 +/- 1.07 0.001% * 0.0236% (0.31 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB2 ASP- 76 22.32 +/- 0.73 0.001% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 33 26.95 +/- 1.50 0.001% * 0.0118% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 65 27.42 +/- 1.00 0.000% * 0.0121% (0.16 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HB2 ASP- 76 23.85 +/- 0.86 0.001% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.04 A, kept. Peak 300 (1.86, 2.92, 42.01 ppm): 42 chemical-shift based assignments, quality = 1.0, support = 5.63, residual support = 157.1: * T QB LYS+ 33 - QE LYS+ 33 2.76 +/- 0.75 97.937% * 97.9499% (1.00 10.00 5.63 157.13) = 99.999% kept HB3 GLN 30 - QE LYS+ 33 6.68 +/- 1.11 1.222% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QE LYS+ 65 9.97 +/- 1.92 0.260% * 0.0465% (0.47 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 ASP- 76 8.42 +/- 0.38 0.251% * 0.0141% (0.14 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QE LYS+ 33 10.82 +/- 1.16 0.084% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - QE LYS+ 65 16.10 +/- 1.16 0.007% * 0.5035% (0.51 10.00 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 65 11.27 +/- 1.00 0.060% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QE LYS+ 33 15.30 +/- 1.96 0.007% * 0.0904% (0.92 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HB2 ASP- 76 17.58 +/- 0.65 0.004% * 0.1461% (0.15 10.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QE LYS+ 65 14.53 +/- 1.23 0.010% * 0.0486% (0.50 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 ASP- 76 12.21 +/- 1.04 0.028% * 0.0145% (0.15 1.00 0.02 0.02) = 0.000% HB ILE 56 - QE LYS+ 65 14.25 +/- 0.99 0.014% * 0.0285% (0.29 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QE LYS+ 65 16.93 +/- 1.06 0.005% * 0.0494% (0.50 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 ASP- 76 13.51 +/- 1.41 0.016% * 0.0141% (0.14 1.00 0.02 0.02) = 0.000% HB ILE 103 - QE LYS+ 33 18.75 +/- 1.16 0.002% * 0.0927% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QE LYS+ 33 18.51 +/- 0.91 0.002% * 0.0927% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QE LYS+ 65 17.14 +/- 0.56 0.004% * 0.0476% (0.49 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QE LYS+ 33 20.53 +/- 0.95 0.001% * 0.0945% (0.97 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QE LYS+ 33 19.94 +/- 1.19 0.001% * 0.0960% (0.98 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QE LYS+ 65 19.72 +/- 3.22 0.005% * 0.0207% (0.21 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 ASP- 76 14.40 +/- 0.72 0.012% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 ASP- 76 16.42 +/- 0.35 0.005% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QE LYS+ 65 16.94 +/- 1.19 0.005% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 ASP- 76 12.75 +/- 1.93 0.024% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 ASP- 76 14.17 +/- 0.63 0.014% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 65 17.91 +/- 1.29 0.004% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% HB ILE 103 - QE LYS+ 65 22.11 +/- 0.60 0.001% * 0.0476% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 ASP- 76 14.77 +/- 0.66 0.010% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QE LYS+ 65 23.04 +/- 0.71 0.001% * 0.0486% (0.50 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QE LYS+ 33 26.41 +/- 1.83 0.000% * 0.0945% (0.97 1.00 0.02 0.02) = 0.000% HB ILE 56 - QE LYS+ 33 24.26 +/- 1.51 0.000% * 0.0555% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QE LYS+ 33 27.53 +/- 0.90 0.000% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QE LYS+ 65 24.74 +/- 1.47 0.000% * 0.0499% (0.51 1.00 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 33 22.02 +/- 2.04 0.001% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 ASP- 76 21.87 +/- 0.67 0.001% * 0.0143% (0.15 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB2 ASP- 76 22.37 +/- 0.39 0.001% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QE LYS+ 65 21.02 +/- 1.04 0.001% * 0.0078% (0.08 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 ASP- 76 24.96 +/- 0.91 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 33 27.23 +/- 1.37 0.000% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QE LYS+ 33 25.05 +/- 1.94 0.000% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 ASP- 76 25.71 +/- 2.10 0.000% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 123 - HB2 ASP- 76 25.52 +/- 0.87 0.000% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 302 (1.38, 2.92, 42.01 ppm): 45 chemical-shift based assignments, quality = 0.836, support = 4.74, residual support = 158.5: * O T HG3 LYS+ 33 - QE LYS+ 33 2.80 +/- 0.54 48.961% * 63.8684% (1.00 10.00 4.97 157.13) = 66.499% kept O T HG3 LYS+ 65 - QE LYS+ 65 2.77 +/- 0.61 48.410% * 32.5421% (0.51 10.00 4.28 161.24) = 33.501% kept QB ALA 12 - QE LYS+ 33 9.29 +/- 2.00 0.084% * 0.0511% (0.80 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HB2 ASP- 76 5.43 +/- 0.87 1.767% * 0.0015% (0.02 1.00 0.02 3.27) = 0.000% HB3 LEU 73 - QE LYS+ 33 10.42 +/- 1.34 0.038% * 0.0616% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HB2 ASP- 76 6.38 +/- 0.77 0.427% * 0.0026% (0.04 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 33 17.83 +/- 1.94 0.001% * 0.6330% (0.99 10.00 0.02 0.02) = 0.000% QB ALA 84 - HB2 ASP- 76 6.77 +/- 0.50 0.224% * 0.0021% (0.03 1.00 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 33 13.16 +/- 1.47 0.007% * 0.0633% (0.99 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 33 17.87 +/- 1.68 0.001% * 0.6042% (0.95 10.00 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 65 11.87 +/- 0.71 0.009% * 0.0325% (0.51 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QE LYS+ 65 18.47 +/- 1.49 0.001% * 0.3283% (0.51 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HB2 ASP- 76 10.30 +/- 1.10 0.024% * 0.0092% (0.14 1.00 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 33 12.65 +/- 0.88 0.006% * 0.0336% (0.53 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 33 20.38 +/- 1.39 0.000% * 0.5114% (0.80 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 65 19.72 +/- 0.63 0.000% * 0.2629% (0.41 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 65 14.57 +/- 1.36 0.003% * 0.0317% (0.50 1.00 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 65 14.79 +/- 1.38 0.003% * 0.0263% (0.41 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 33 14.65 +/- 1.36 0.004% * 0.0178% (0.28 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HB2 ASP- 76 18.75 +/- 1.14 0.001% * 0.0944% (0.15 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 65 12.66 +/- 1.00 0.005% * 0.0091% (0.14 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 65 23.93 +/- 0.92 0.000% * 0.3106% (0.49 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HB2 ASP- 76 19.80 +/- 1.30 0.000% * 0.0953% (0.15 10.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 65 16.84 +/- 1.22 0.001% * 0.0294% (0.46 1.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 33 13.92 +/- 1.32 0.004% * 0.0099% (0.15 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HB2 ASP- 76 20.11 +/- 0.67 0.000% * 0.0763% (0.12 10.00 0.02 0.02) = 0.000% HB3 PRO 93 - HB2 ASP- 76 12.74 +/- 1.46 0.008% * 0.0024% (0.04 1.00 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 65 17.31 +/- 0.57 0.001% * 0.0173% (0.27 1.00 0.02 0.02) = 0.000% HB VAL 42 - HB2 ASP- 76 15.58 +/- 0.92 0.002% * 0.0094% (0.15 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QE LYS+ 65 17.03 +/- 1.60 0.001% * 0.0082% (0.13 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 65 16.19 +/- 0.95 0.001% * 0.0082% (0.13 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QE LYS+ 33 17.95 +/- 1.16 0.001% * 0.0099% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 33 19.02 +/- 0.83 0.001% * 0.0142% (0.22 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB2 ASP- 76 26.76 +/- 1.04 0.000% * 0.0901% (0.14 10.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QE LYS+ 33 23.22 +/- 2.21 0.000% * 0.0159% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 65 18.16 +/- 1.18 0.001% * 0.0051% (0.08 1.00 0.02 0.02) = 0.000% QB LEU 98 - HB2 ASP- 76 17.96 +/- 0.41 0.001% * 0.0050% (0.08 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 33 23.27 +/- 1.20 0.000% * 0.0159% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 12 - HB2 ASP- 76 21.53 +/- 2.58 0.000% * 0.0076% (0.12 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 33 29.22 +/- 1.53 0.000% * 0.0573% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 65 20.07 +/- 0.81 0.000% * 0.0073% (0.11 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB2 ASP- 76 21.87 +/- 0.64 0.000% * 0.0085% (0.13 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QE LYS+ 65 21.00 +/- 0.90 0.000% * 0.0051% (0.08 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB2 ASP- 76 18.21 +/- 0.80 0.001% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HB2 ASP- 76 25.18 +/- 1.72 0.000% * 0.0024% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 303 (1.63, 2.92, 42.01 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.17, residual support = 157.1: * O T QD LYS+ 33 - QE LYS+ 33 2.09 +/- 0.03 99.922% * 97.4730% (1.00 10.00 4.17 157.13) = 100.000% kept QB ALA 57 - QE LYS+ 65 8.55 +/- 0.92 0.026% * 0.0435% (0.45 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HB2 ASP- 76 8.32 +/- 0.96 0.034% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - QE LYS+ 65 16.68 +/- 1.53 0.000% * 0.5011% (0.51 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 65 11.14 +/- 1.24 0.006% * 0.0284% (0.29 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 65 12.91 +/- 0.99 0.002% * 0.0501% (0.51 1.00 0.02 0.02) = 0.000% QB ALA 57 - HB2 ASP- 76 10.54 +/- 0.82 0.007% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 65 21.29 +/- 1.03 0.000% * 0.4494% (0.46 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 33 15.67 +/- 1.42 0.001% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HB2 ASP- 76 18.48 +/- 0.72 0.000% * 0.1454% (0.15 10.00 0.02 0.02) = 0.000% QB ALA 57 - QE LYS+ 33 18.87 +/- 1.35 0.000% * 0.0846% (0.87 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 33 29.50 +/- 1.21 0.000% * 0.8742% (0.90 10.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - QE LYS+ 65 15.16 +/- 1.48 0.001% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HB2 ASP- 76 23.10 +/- 0.95 0.000% * 0.1304% (0.13 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 33 23.09 +/- 2.25 0.000% * 0.0975% (1.00 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HB2 ASP- 76 14.41 +/- 1.02 0.001% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - QE LYS+ 33 27.35 +/- 1.52 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HB2 ASP- 76 27.99 +/- 0.80 0.000% * 0.0145% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 304 (2.92, 2.92, 42.01 ppm): 3 diagonal assignments: * QE LYS+ 33 - QE LYS+ 33 (1.00) kept QE LYS+ 65 - QE LYS+ 65 (0.46) kept HB2 ASP- 76 - HB2 ASP- 76 (0.03) kept Peak 305 (4.13, 4.13, 54.46 ppm): 2 diagonal assignments: * HA ALA 34 - HA ALA 34 (0.80) kept HA ALA 124 - HA ALA 124 (0.12) kept Peak 306 (1.28, 4.13, 54.46 ppm): 14 chemical-shift based assignments, quality = 0.804, support = 1.93, residual support = 25.1: * O T QB ALA 34 - HA ALA 34 2.12 +/- 0.02 93.684% * 99.3382% (0.80 10.00 1.93 25.05) = 99.997% kept QG2 THR 39 - HA ALA 34 4.92 +/- 1.51 4.214% * 0.0319% (0.25 1.00 0.02 3.48) = 0.001% HG3 LYS+ 38 - HA ALA 34 6.05 +/- 1.65 2.099% * 0.0603% (0.47 1.00 0.02 0.02) = 0.001% QG2 THR 23 - HA ALA 34 16.29 +/- 0.71 0.000% * 0.1136% (0.89 1.00 0.02 0.02) = 0.000% T QB ALA 34 - HA ALA 124 18.33 +/- 0.65 0.000% * 0.2360% (0.18 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA ALA 34 18.09 +/- 0.53 0.000% * 0.0832% (0.65 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA ALA 124 14.48 +/- 0.78 0.001% * 0.0073% (0.06 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA ALA 34 18.62 +/- 0.42 0.000% * 0.0255% (0.20 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA ALA 124 18.16 +/- 0.53 0.000% * 0.0191% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA ALA 34 22.20 +/- 1.15 0.000% * 0.0319% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ALA 124 22.06 +/- 1.17 0.000% * 0.0138% (0.11 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HA ALA 124 30.12 +/- 0.58 0.000% * 0.0261% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA ALA 124 25.54 +/- 0.83 0.000% * 0.0073% (0.06 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA ALA 124 24.56 +/- 0.39 0.000% * 0.0059% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 307 (4.13, 1.28, 18.57 ppm): 10 chemical-shift based assignments, quality = 0.804, support = 1.93, residual support = 25.1: * O T HA ALA 34 - QB ALA 34 2.12 +/- 0.02 98.975% * 98.7827% (0.80 10.00 1.93 25.05) = 99.999% kept HA1 GLY 101 - QB ALA 34 5.92 +/- 1.68 0.820% * 0.0828% (0.65 1.00 0.02 0.02) = 0.001% HA ASN 28 - QB ALA 34 6.86 +/- 0.28 0.089% * 0.1130% (0.89 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QB ALA 34 6.65 +/- 0.05 0.105% * 0.0176% (0.14 1.00 0.02 0.02) = 0.000% HA THR 26 - QB ALA 34 10.14 +/- 0.55 0.009% * 0.0284% (0.22 1.00 0.02 0.02) = 0.000% T HA ALA 124 - QB ALA 34 18.33 +/- 0.65 0.000% * 0.6912% (0.54 10.00 0.02 0.02) = 0.000% HA LEU 115 - QB ALA 34 16.21 +/- 0.38 0.001% * 0.1117% (0.88 1.00 0.02 0.02) = 0.000% HA GLU- 114 - QB ALA 34 18.80 +/- 0.35 0.000% * 0.0645% (0.51 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QB ALA 34 20.40 +/- 0.53 0.000% * 0.0828% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QB ALA 34 19.45 +/- 0.38 0.000% * 0.0254% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 308 (1.28, 1.28, 18.57 ppm): 1 diagonal assignment: * QB ALA 34 - QB ALA 34 (0.80) kept Peak 309 (4.38, 4.38, 56.42 ppm): 3 diagonal assignments: * HA ASN 35 - HA ASN 35 (1.00) kept HA LEU 40 - HA LEU 40 (0.14) kept HA GLU- 15 - HA GLU- 15 (0.04) kept Peak 310 (2.95, 4.38, 56.42 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 4.05, residual support = 54.4: * O T HB2 ASN 35 - HA ASN 35 2.80 +/- 0.05 99.169% * 98.4270% (1.00 10.00 4.05 54.39) = 99.999% kept T HB2 ASN 35 - HA LEU 40 9.56 +/- 1.62 0.141% * 0.3690% (0.37 10.00 0.02 0.02) = 0.001% T HB2 ASN 28 - HA ASN 35 12.63 +/- 0.61 0.012% * 0.4413% (0.45 10.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA ASN 35 8.59 +/- 0.71 0.138% * 0.0336% (0.34 1.00 0.02 0.54) = 0.000% QE LYS+ 33 - HA GLU- 15 9.46 +/- 2.09 0.423% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% T HB2 ASN 35 - HA GLU- 15 16.25 +/- 1.77 0.004% * 0.1825% (0.19 10.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA GLU- 15 10.45 +/- 1.27 0.051% * 0.0111% (0.11 1.00 0.02 0.02) = 0.000% T HB2 ASN 28 - HA LEU 40 16.24 +/- 0.49 0.003% * 0.1654% (0.17 10.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA LEU 40 11.67 +/- 1.23 0.024% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% T HB2 ASN 28 - HA GLU- 15 17.86 +/- 0.94 0.002% * 0.0818% (0.08 10.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA LEU 40 12.48 +/- 1.09 0.015% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA LEU 40 16.41 +/- 0.79 0.003% * 0.0224% (0.23 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA LEU 40 14.81 +/- 0.78 0.005% * 0.0092% (0.09 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASN 35 21.11 +/- 1.87 0.001% * 0.0597% (0.61 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA ASN 35 16.55 +/- 1.39 0.003% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA GLU- 15 14.38 +/- 0.92 0.006% * 0.0046% (0.05 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA ASN 35 23.37 +/- 1.15 0.000% * 0.0822% (0.84 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA ASN 35 20.20 +/- 1.11 0.001% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LEU 40 23.59 +/- 0.66 0.000% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA GLU- 15 27.25 +/- 1.32 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA GLU- 15 21.15 +/- 1.48 0.001% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 312 (2.95, 2.95, 38.12 ppm): 2 diagonal assignments: * HB2 ASN 35 - HB2 ASN 35 (1.00) kept HB2 ASN 28 - HB2 ASN 28 (0.14) kept Peak 313 (4.10, 4.10, 58.69 ppm): 1 diagonal assignment: * HA GLU- 36 - HA GLU- 36 (1.00) kept Peak 314 (2.15, 4.10, 58.69 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.9, residual support = 83.7: * O T QB GLU- 36 - HA GLU- 36 2.37 +/- 0.20 99.977% * 98.9106% (1.00 10.00 4.90 83.74) = 100.000% kept T HB3 GLU- 29 - HA GLU- 36 12.37 +/- 0.59 0.006% * 0.8580% (0.87 10.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA GLU- 36 10.76 +/- 0.64 0.014% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLU- 36 14.20 +/- 0.73 0.003% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HA GLU- 36 25.29 +/- 1.00 0.000% * 0.0980% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLU- 36 34.00 +/- 0.82 0.000% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 316 (2.46, 4.10, 58.69 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 83.7: * O T HG2 GLU- 36 - HA GLU- 36 2.91 +/- 0.85 99.994% * 99.8378% (1.00 10.00 3.31 83.74) = 100.000% kept HG3 MET 96 - HA GLU- 36 17.59 +/- 0.61 0.005% * 0.0922% (0.92 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA GLU- 36 25.59 +/- 0.83 0.001% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA GLU- 36 26.80 +/- 1.06 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 317 (2.31, 4.10, 58.69 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 83.7: * O T HG3 GLU- 36 - HA GLU- 36 3.35 +/- 0.33 99.968% * 99.2256% (1.00 10.00 3.31 83.74) = 100.000% kept T QB MET 11 - HA GLU- 36 16.51 +/- 3.50 0.027% * 0.3724% (0.38 10.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA GLU- 36 19.17 +/- 0.45 0.003% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HA GLU- 36 25.40 +/- 0.58 0.001% * 0.0983% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA GLU- 36 25.84 +/- 1.04 0.001% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HA GLU- 36 32.20 +/- 1.07 0.000% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 36 33.91 +/- 0.89 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.01 A, kept. Peak 328 (4.10, 2.46, 36.40 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 83.7: * O T HA GLU- 36 - HG2 GLU- 36 2.91 +/- 0.85 99.997% * 99.7630% (1.00 10.00 3.31 83.74) = 100.000% kept HA LYS+ 66 - HG2 GLU- 36 22.37 +/- 1.98 0.002% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG2 GLU- 36 28.81 +/- 1.03 0.000% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG2 GLU- 36 27.29 +/- 1.26 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HG2 GLU- 36 31.85 +/- 1.67 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 329 (2.15, 2.46, 36.40 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 83.7: * O T QB GLU- 36 - HG2 GLU- 36 2.47 +/- 0.09 99.969% * 98.9106% (1.00 10.00 4.31 83.74) = 100.000% kept T HB3 GLU- 29 - HG2 GLU- 36 10.87 +/- 1.20 0.018% * 0.8580% (0.87 10.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG2 GLU- 36 12.84 +/- 1.02 0.006% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HG2 GLU- 36 12.34 +/- 0.93 0.007% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HG2 GLU- 36 24.42 +/- 1.62 0.000% * 0.0980% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 GLU- 36 33.69 +/- 1.25 0.000% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 331 (2.46, 2.46, 36.40 ppm): 1 diagonal assignment: * HG2 GLU- 36 - HG2 GLU- 36 (1.00) kept Peak 332 (2.31, 2.46, 36.40 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 83.7: * O T HG3 GLU- 36 - HG2 GLU- 36 1.75 +/- 0.00 99.999% * 99.2256% (1.00 10.00 3.00 83.74) = 100.000% kept T QB MET 11 - HG2 GLU- 36 15.29 +/- 3.73 0.001% * 0.3724% (0.38 10.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 GLU- 36 18.10 +/- 0.70 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 GLU- 36 24.96 +/- 1.74 0.000% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG2 GLU- 36 25.89 +/- 1.20 0.000% * 0.0983% (0.99 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG2 GLU- 36 32.13 +/- 1.49 0.000% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HG2 GLU- 36 33.77 +/- 1.42 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 333 (4.10, 2.31, 36.40 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 83.7: * O T HA GLU- 36 - HG3 GLU- 36 3.35 +/- 0.33 99.967% * 99.6097% (1.00 10.00 3.31 83.74) = 100.000% kept T HA GLU- 36 - QB MET 11 16.51 +/- 3.50 0.027% * 0.1241% (0.12 10.00 0.02 0.02) = 0.000% HA LYS+ 66 - HG3 GLU- 36 22.93 +/- 1.67 0.001% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG3 GLU- 36 29.29 +/- 0.82 0.000% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG3 GLU- 36 27.98 +/- 1.35 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QB MET 11 20.24 +/- 1.85 0.003% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HG3 GLU- 36 32.52 +/- 0.89 0.000% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA ALA 124 - QB MET 11 28.14 +/- 2.60 0.000% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QB MET 11 31.57 +/- 2.69 0.000% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QB MET 11 30.33 +/- 1.32 0.000% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 334 (2.15, 2.31, 36.40 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 83.7: * O QB GLU- 36 - HG3 GLU- 36 2.29 +/- 0.11 99.971% * 97.4621% (1.00 1.00 4.31 83.74) = 100.000% kept HB3 GLU- 29 - HG3 GLU- 36 10.96 +/- 0.98 0.009% * 0.3922% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG3 GLU- 36 12.92 +/- 1.27 0.004% * 0.2201% (0.49 1.00 0.02 0.02) = 0.000% QB GLU- 36 - QB MET 11 13.53 +/- 2.93 0.007% * 0.0563% (0.12 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HG3 GLU- 36 13.07 +/- 0.94 0.004% * 0.0792% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - QB MET 11 16.34 +/- 3.39 0.004% * 0.0489% (0.11 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - QB MET 11 18.61 +/- 3.60 0.001% * 0.0274% (0.06 1.00 0.02 0.02) = 0.000% T HB3 GLU- 79 - QB MET 11 26.22 +/- 2.40 0.000% * 0.5584% (0.12 10.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HG3 GLU- 36 24.91 +/- 0.99 0.000% * 0.4481% (0.99 1.00 0.02 0.02) = 0.000% T HB2 GLN 90 - QB MET 11 36.23 +/- 2.02 0.000% * 0.3870% (0.09 10.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG3 GLU- 36 34.33 +/- 0.97 0.000% * 0.3106% (0.69 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - QB MET 11 21.47 +/- 2.80 0.000% * 0.0099% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 336 (2.46, 2.31, 36.40 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 83.7: * O T HG2 GLU- 36 - HG3 GLU- 36 1.75 +/- 0.00 99.999% * 99.6937% (1.00 10.00 3.00 83.74) = 100.000% kept T HG2 GLU- 36 - QB MET 11 15.29 +/- 3.73 0.001% * 0.1242% (0.12 10.00 0.02 0.02) = 0.000% HG3 MET 96 - HG3 GLU- 36 19.08 +/- 0.59 0.000% * 0.0920% (0.92 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HG3 GLU- 36 26.25 +/- 1.27 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HG3 GLU- 36 27.04 +/- 1.46 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HG3 MET 96 - QB MET 11 26.16 +/- 2.28 0.000% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - QB MET 11 24.68 +/- 1.60 0.000% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - QB MET 11 32.60 +/- 3.11 0.000% * 0.0022% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 337 (2.31, 2.31, 36.40 ppm): 2 diagonal assignments: * HG3 GLU- 36 - HG3 GLU- 36 (1.00) kept QB MET 11 - QB MET 11 (0.05) kept Peak 338 (4.42, 4.42, 58.68 ppm): 3 diagonal assignments: * HA SER 37 - HA SER 37 (1.00) kept HA THR 46 - HA THR 46 (0.98) kept HA SER 13 - HA SER 13 (0.30) kept Peak 339 (4.03, 4.42, 58.68 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 2.41, residual support = 25.4: * O T HB2 SER 37 - HA SER 37 2.51 +/- 0.06 99.000% * 98.0025% (1.00 10.00 2.41 25.44) = 100.000% kept HA LYS+ 33 - HA SER 37 5.55 +/- 0.19 0.878% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% T HB2 SER 37 - HA SER 13 12.22 +/- 2.66 0.032% * 0.5237% (0.53 10.00 0.02 0.02) = 0.000% HA VAL 70 - HA SER 37 9.17 +/- 0.47 0.044% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HA SER 13 10.45 +/- 1.02 0.024% * 0.0437% (0.45 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HA SER 37 14.79 +/- 1.88 0.003% * 0.0819% (0.84 1.00 0.02 0.02) = 0.000% HA VAL 70 - HA SER 13 13.51 +/- 1.13 0.005% * 0.0255% (0.26 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA SER 13 13.29 +/- 2.36 0.010% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% T HB2 SER 37 - HA THR 46 24.98 +/- 0.46 0.000% * 0.9710% (0.99 10.00 0.02 0.02) = 0.000% HA GLN 116 - HA THR 46 16.42 +/- 0.42 0.001% * 0.0473% (0.48 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HA THR 46 19.57 +/- 0.78 0.000% * 0.0811% (0.83 1.00 0.02 0.02) = 0.000% HA VAL 70 - HA THR 46 20.00 +/- 0.41 0.000% * 0.0473% (0.48 1.00 0.02 0.02) = 0.000% HA GLN 116 - HA SER 37 26.53 +/- 0.46 0.000% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA THR 46 24.01 +/- 0.53 0.000% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HA GLN 116 - HA SER 13 27.56 +/- 0.98 0.000% * 0.0255% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 340 (3.88, 4.42, 58.68 ppm): 18 chemical-shift based assignments, quality = 0.531, support = 2.11, residual support = 14.5: O T QB SER 13 - HA SER 13 2.40 +/- 0.13 79.804% * 27.7905% (0.35 10.00 1.93 7.81) = 62.104% kept * O T HB3 SER 37 - HA SER 37 3.05 +/- 0.01 19.478% * 69.4776% (0.84 10.00 2.41 25.44) = 37.894% kept HB THR 39 - HA SER 37 5.92 +/- 1.07 0.639% * 0.0571% (0.69 1.00 0.02 2.49) = 0.001% T QB SER 13 - HA SER 37 12.52 +/- 3.38 0.044% * 0.5381% (0.65 10.00 0.02 0.02) = 0.001% T HB3 SER 37 - HA SER 13 12.82 +/- 2.60 0.012% * 0.3713% (0.45 10.00 0.02 0.02) = 0.000% HA ILE 89 - HA THR 46 9.90 +/- 0.40 0.017% * 0.0688% (0.83 1.00 0.02 0.02) = 0.000% HB THR 118 - HA THR 46 14.76 +/- 0.35 0.002% * 0.0822% (0.99 1.00 0.02 0.02) = 0.000% HB THR 39 - HA SER 13 14.55 +/- 1.83 0.002% * 0.0305% (0.37 1.00 0.02 0.02) = 0.000% T HB3 SER 37 - HA THR 46 23.82 +/- 0.37 0.000% * 0.6884% (0.83 10.00 0.02 0.02) = 0.000% T QB SER 13 - HA THR 46 24.16 +/- 1.16 0.000% * 0.5332% (0.64 10.00 0.02 0.02) = 0.000% HB3 SER 82 - HA THR 46 15.63 +/- 0.55 0.001% * 0.0281% (0.34 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 37 23.35 +/- 0.48 0.000% * 0.0830% (1.00 1.00 0.02 0.02) = 0.000% HB THR 39 - HA THR 46 22.90 +/- 1.18 0.000% * 0.0566% (0.68 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 13 26.68 +/- 0.90 0.000% * 0.0443% (0.53 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 37 30.49 +/- 1.08 0.000% * 0.0695% (0.84 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 37 27.34 +/- 0.81 0.000% * 0.0284% (0.34 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 13 32.94 +/- 1.78 0.000% * 0.0371% (0.45 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 13 29.03 +/- 2.48 0.000% * 0.0152% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 341 (4.42, 4.03, 64.19 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.41, residual support = 25.4: * O T HA SER 37 - HB2 SER 37 2.51 +/- 0.06 99.863% * 98.1694% (1.00 10.00 2.41 25.44) = 100.000% kept T HA SER 13 - HB2 SER 37 12.22 +/- 2.66 0.032% * 0.5558% (0.57 10.00 0.02 0.02) = 0.000% HA LEU 40 - HB2 SER 37 8.95 +/- 1.29 0.066% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB2 SER 37 10.96 +/- 1.87 0.033% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB2 SER 37 13.59 +/- 0.64 0.004% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB2 SER 37 15.04 +/- 1.09 0.002% * 0.0982% (1.00 1.00 0.02 0.02) = 0.000% T HA THR 46 - HB2 SER 37 24.98 +/- 0.46 0.000% * 0.9730% (0.99 10.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 SER 37 23.86 +/- 0.63 0.000% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 342 (4.03, 4.03, 64.19 ppm): 1 diagonal assignment: * HB2 SER 37 - HB2 SER 37 (1.00) kept Peak 343 (3.88, 4.03, 64.19 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 2.0, residual support = 25.4: * O T HB3 SER 37 - HB2 SER 37 1.75 +/- 0.00 97.925% * 98.8953% (0.84 10.00 2.00 25.44) = 99.998% kept HB THR 39 - HB2 SER 37 4.84 +/- 2.38 2.051% * 0.0813% (0.69 1.00 0.02 2.49) = 0.002% T QB SER 13 - HB2 SER 37 11.27 +/- 3.27 0.025% * 0.7659% (0.65 10.00 0.02 0.02) = 0.000% HB THR 118 - HB2 SER 37 21.95 +/- 0.88 0.000% * 0.1181% (1.00 1.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 SER 37 29.12 +/- 1.12 0.000% * 0.0989% (0.84 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB2 SER 37 26.16 +/- 1.12 0.000% * 0.0404% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 344 (4.42, 3.88, 64.19 ppm): 16 chemical-shift based assignments, quality = 0.536, support = 2.11, residual support = 14.3: O T HA SER 13 - QB SER 13 2.40 +/- 0.13 80.052% * 28.7794% (0.36 10.00 1.93 7.81) = 63.172% kept * O T HA SER 37 - HB3 SER 37 3.05 +/- 0.01 19.541% * 68.7300% (0.84 10.00 2.41 25.44) = 36.827% kept T HA SER 37 - QB SER 13 12.52 +/- 3.38 0.044% * 0.5259% (0.64 10.00 0.02 0.02) = 0.001% HA GLU- 15 - QB SER 13 6.84 +/- 0.76 0.218% * 0.0298% (0.36 1.00 0.02 0.02) = 0.000% T HA SER 13 - HB3 SER 37 12.82 +/- 2.60 0.012% * 0.3891% (0.47 10.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 SER 37 7.93 +/- 1.07 0.084% * 0.0258% (0.31 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB3 SER 37 10.84 +/- 2.15 0.031% * 0.0389% (0.47 1.00 0.02 0.02) = 0.000% HA GLN 17 - QB SER 13 11.20 +/- 1.05 0.009% * 0.0526% (0.64 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB3 SER 37 12.37 +/- 0.46 0.005% * 0.0417% (0.51 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB3 SER 37 14.60 +/- 1.27 0.002% * 0.0687% (0.84 1.00 0.02 0.02) = 0.000% T HA THR 46 - HB3 SER 37 23.82 +/- 0.37 0.000% * 0.6812% (0.83 10.00 0.02 0.02) = 0.000% T HA THR 46 - QB SER 13 24.16 +/- 1.16 0.000% * 0.5213% (0.63 10.00 0.02 0.02) = 0.000% HA LEU 40 - QB SER 13 16.53 +/- 1.94 0.001% * 0.0197% (0.24 1.00 0.02 0.02) = 0.000% HA VAL 42 - QB SER 13 18.15 +/- 1.41 0.001% * 0.0319% (0.39 1.00 0.02 0.02) = 0.000% HA PRO 58 - QB SER 13 20.66 +/- 1.46 0.000% * 0.0277% (0.34 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 SER 37 23.12 +/- 0.65 0.000% * 0.0362% (0.44 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 345 (4.03, 3.88, 64.19 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 2.0, residual support = 25.4: * O T HB2 SER 37 - HB3 SER 37 1.75 +/- 0.00 99.616% * 98.1382% (0.84 10.00 2.00 25.44) = 100.000% kept T HB2 SER 37 - QB SER 13 11.27 +/- 3.27 0.025% * 0.7510% (0.64 10.00 0.02 0.02) = 0.000% T HA VAL 70 - HB3 SER 37 6.90 +/- 0.58 0.031% * 0.4777% (0.41 10.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB3 SER 37 4.59 +/- 0.20 0.318% * 0.0218% (0.19 1.00 0.02 0.02) = 0.000% T HA VAL 70 - QB SER 13 12.27 +/- 1.59 0.001% * 0.3655% (0.31 10.00 0.02 0.02) = 0.000% HA1 GLY 16 - QB SER 13 9.29 +/- 0.77 0.005% * 0.0627% (0.53 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HB3 SER 37 12.63 +/- 1.83 0.001% * 0.0820% (0.70 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QB SER 13 12.50 +/- 2.82 0.003% * 0.0167% (0.14 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB3 SER 37 24.18 +/- 0.54 0.000% * 0.0478% (0.41 1.00 0.02 0.02) = 0.000% HA GLN 116 - QB SER 13 24.57 +/- 1.12 0.000% * 0.0366% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 346 (3.88, 3.88, 64.19 ppm): 2 diagonal assignments: * HB3 SER 37 - HB3 SER 37 (0.70) kept QB SER 13 - QB SER 13 (0.41) kept Peak 347 (3.78, 3.78, 58.04 ppm): 2 diagonal assignments: * HA LYS+ 38 - HA LYS+ 38 (1.00) kept HA GLU- 100 - HA GLU- 100 (0.01) kept Peak 348 (2.18, 3.78, 58.04 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 212.4: * O T HB2 LYS+ 38 - HA LYS+ 38 2.96 +/- 0.11 96.213% * 99.6880% (1.00 10.00 6.31 212.38) = 99.998% kept T HB2 LYS+ 38 - HA GLU- 100 5.79 +/- 1.62 3.640% * 0.0602% (0.06 10.00 0.02 0.02) = 0.002% HB VAL 70 - HA LYS+ 38 10.71 +/- 1.35 0.073% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA LYS+ 38 15.88 +/- 2.76 0.011% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA LYS+ 38 14.78 +/- 0.52 0.007% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA LYS+ 38 16.72 +/- 0.44 0.003% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA GLU- 100 10.93 +/- 1.03 0.043% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA LYS+ 38 20.52 +/- 0.47 0.001% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLU- 100 18.09 +/- 1.21 0.002% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLU- 100 16.52 +/- 1.21 0.004% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA GLU- 100 17.36 +/- 1.46 0.003% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA LYS+ 38 32.02 +/- 1.05 0.000% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA GLU- 100 21.40 +/- 0.97 0.001% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLU- 100 30.73 +/- 1.06 0.000% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.02 A, kept. Peak 349 (1.88, 3.78, 58.04 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 212.4: * O T HB3 LYS+ 38 - HA LYS+ 38 2.65 +/- 0.11 88.194% * 98.2125% (1.00 10.00 5.62 212.38) = 99.992% kept T HB3 LYS+ 38 - HA GLU- 100 4.87 +/- 2.08 11.555% * 0.0593% (0.06 10.00 0.02 0.02) = 0.008% QB LYS+ 33 - HA LYS+ 38 7.93 +/- 0.41 0.132% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HA LYS+ 38 14.42 +/- 2.32 0.006% * 0.2187% (0.22 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA LYS+ 38 11.98 +/- 0.62 0.011% * 0.0929% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA GLU- 100 9.86 +/- 1.44 0.050% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA LYS+ 38 14.26 +/- 1.91 0.005% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA LYS+ 38 16.50 +/- 0.81 0.002% * 0.0596% (0.61 1.00 0.02 0.02) = 0.000% T HB3 PRO 58 - HA LYS+ 38 26.13 +/- 1.24 0.000% * 0.6353% (0.65 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LYS+ 38 16.01 +/- 0.55 0.002% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLU- 100 12.99 +/- 1.21 0.008% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA GLU- 100 10.77 +/- 0.20 0.020% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLU- 100 13.95 +/- 0.48 0.004% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLU- 100 13.22 +/- 0.30 0.006% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HA LYS+ 38 30.74 +/- 0.80 0.000% * 0.2731% (0.28 10.00 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 38 25.94 +/- 0.55 0.000% * 0.0948% (0.97 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 38 27.16 +/- 1.13 0.000% * 0.0820% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA LYS+ 38 26.92 +/- 0.51 0.000% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% T HB3 PRO 58 - HA GLU- 100 25.54 +/- 0.73 0.000% * 0.0384% (0.04 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLU- 100 15.56 +/- 1.79 0.003% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA LYS+ 38 31.91 +/- 0.94 0.000% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA GLU- 100 24.53 +/- 0.64 0.000% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 100 25.27 +/- 0.87 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA GLU- 100 26.75 +/- 0.98 0.000% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLU- 100 30.54 +/- 0.94 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLU- 100 30.07 +/- 0.92 0.000% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 350 (1.32, 3.78, 58.04 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 6.64, residual support = 212.4: * O T HG2 LYS+ 38 - HA LYS+ 38 2.46 +/- 0.46 93.752% * 98.4430% (1.00 10.00 6.64 212.38) = 99.993% kept T HG2 LYS+ 99 - HA LYS+ 38 7.34 +/- 1.15 0.327% * 0.9649% (0.98 10.00 0.02 0.02) = 0.003% T HG2 LYS+ 99 - HA GLU- 100 4.62 +/- 0.32 3.558% * 0.0583% (0.06 10.00 0.02 40.34) = 0.002% T HG2 LYS+ 38 - HA GLU- 100 6.12 +/- 2.63 2.101% * 0.0595% (0.06 10.00 0.02 0.02) = 0.001% HB2 LEU 31 - HA LYS+ 38 10.93 +/- 0.96 0.023% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 38 10.75 +/- 1.62 0.062% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA GLU- 100 8.20 +/- 0.82 0.148% * 0.0009% (0.01 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA GLU- 100 11.23 +/- 1.23 0.018% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA LYS+ 38 17.22 +/- 0.89 0.001% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 38 17.95 +/- 1.33 0.001% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 38 19.11 +/- 0.46 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA LYS+ 38 21.18 +/- 0.56 0.000% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA LYS+ 38 24.16 +/- 0.71 0.000% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA LYS+ 38 26.72 +/- 1.34 0.000% * 0.0822% (0.84 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LYS+ 38 27.24 +/- 0.51 0.000% * 0.0788% (0.80 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA GLU- 100 16.44 +/- 0.87 0.002% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA GLU- 100 16.43 +/- 1.47 0.003% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA GLU- 100 18.01 +/- 0.75 0.001% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA GLU- 100 20.26 +/- 0.73 0.001% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA GLU- 100 24.67 +/- 0.66 0.000% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA GLU- 100 25.48 +/- 1.05 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA GLU- 100 23.81 +/- 1.09 0.000% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 1 structures by 0.05 A, kept. Peak 351 (1.26, 3.78, 58.04 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 6.41, residual support = 212.3: * O T HG3 LYS+ 38 - HA LYS+ 38 2.98 +/- 0.62 62.565% * 98.9998% (1.00 10.00 6.42 212.38) = 99.982% kept QB ALA 34 - HA LYS+ 38 4.85 +/- 0.51 5.079% * 0.0793% (0.80 1.00 0.02 0.02) = 0.006% T HG3 LYS+ 38 - HA GLU- 100 6.04 +/- 2.82 4.082% * 0.0598% (0.06 10.00 0.02 0.02) = 0.004% QG2 THR 39 - HA LYS+ 38 5.63 +/- 0.45 1.863% * 0.0888% (0.90 1.00 0.02 28.77) = 0.003% T HG3 LYS+ 99 - HA LYS+ 38 7.45 +/- 0.93 0.328% * 0.3716% (0.38 10.00 0.02 0.02) = 0.002% QG2 THR 39 - HA GLU- 100 5.00 +/- 1.35 18.486% * 0.0054% (0.05 1.00 0.02 0.02) = 0.002% T HG3 LYS+ 99 - HA GLU- 100 4.98 +/- 0.22 3.211% * 0.0225% (0.02 10.00 0.02 40.34) = 0.001% QB ALA 34 - HA GLU- 100 5.52 +/- 1.44 3.831% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA LYS+ 38 8.74 +/- 2.04 0.495% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA LYS+ 38 14.26 +/- 1.89 0.009% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA GLU- 100 10.73 +/- 1.04 0.041% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA LYS+ 38 20.18 +/- 0.52 0.001% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HA LYS+ 38 19.65 +/- 0.43 0.001% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA LYS+ 38 24.37 +/- 1.63 0.000% * 0.0888% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA LYS+ 38 20.69 +/- 0.72 0.001% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA GLU- 100 15.81 +/- 1.38 0.004% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA GLU- 100 19.15 +/- 0.71 0.001% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA GLU- 100 23.11 +/- 1.84 0.000% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HA GLU- 100 20.27 +/- 1.01 0.001% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA GLU- 100 20.48 +/- 0.99 0.001% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.13 A, kept. Peak 352 (1.67, 3.78, 58.04 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 212.3: * T QD LYS+ 38 - HA LYS+ 38 3.46 +/- 0.39 75.926% * 97.0123% (1.00 10.00 5.75 212.38) = 99.981% kept T QD LYS+ 38 - HA GLU- 100 5.43 +/- 2.41 22.903% * 0.0586% (0.06 10.00 0.02 0.02) = 0.018% QD LYS+ 102 - HA LYS+ 38 11.10 +/- 2.27 0.162% * 0.0777% (0.80 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA GLU- 100 7.75 +/- 0.68 0.972% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 38 19.29 +/- 2.05 0.004% * 0.8955% (0.92 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HA LYS+ 38 19.23 +/- 0.94 0.003% * 0.3309% (0.34 10.00 0.02 0.02) = 0.000% T HB VAL 83 - HA LYS+ 38 23.75 +/- 0.78 0.001% * 0.9362% (0.97 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 38 18.18 +/- 0.57 0.004% * 0.0870% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA GLU- 100 19.94 +/- 0.85 0.003% * 0.0541% (0.06 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 38 20.20 +/- 0.98 0.002% * 0.0549% (0.57 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 38 28.84 +/- 0.67 0.000% * 0.2994% (0.31 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HA GLU- 100 19.05 +/- 0.95 0.004% * 0.0200% (0.02 10.00 0.02 0.02) = 0.000% T HB VAL 83 - HA GLU- 100 23.17 +/- 1.07 0.001% * 0.0566% (0.06 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA GLU- 100 15.90 +/- 0.55 0.010% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 38 27.51 +/- 0.65 0.000% * 0.0588% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA GLU- 100 18.79 +/- 0.82 0.004% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA GLU- 100 26.37 +/- 0.84 0.000% * 0.0181% (0.02 10.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 38 27.04 +/- 0.74 0.000% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA GLU- 100 25.96 +/- 0.68 0.001% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA GLU- 100 25.10 +/- 0.46 0.001% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 1 structures by 0.12 A, kept. Peak 353 (3.78, 2.18, 29.57 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 212.4: * O T HA LYS+ 38 - HB2 LYS+ 38 2.96 +/- 0.11 96.354% * 99.6785% (1.00 10.00 6.31 212.38) = 99.992% kept T HA GLU- 100 - HB2 LYS+ 38 5.79 +/- 1.62 3.644% * 0.2219% (0.22 10.00 0.02 0.02) = 0.008% HA VAL 24 - HB2 LYS+ 38 19.67 +/- 1.83 0.002% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 83 - HB2 LYS+ 38 26.23 +/- 1.71 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HB2 LYS+ 38 27.40 +/- 2.63 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 354 (2.18, 2.18, 29.57 ppm): 1 diagonal assignment: * HB2 LYS+ 38 - HB2 LYS+ 38 (1.00) kept Peak 355 (1.88, 2.18, 29.57 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 212.4: * O T HB3 LYS+ 38 - HB2 LYS+ 38 1.75 +/- 0.00 99.985% * 98.9214% (1.00 10.00 5.44 212.38) = 100.000% kept QB LYS+ 33 - HB2 LYS+ 38 8.23 +/- 0.90 0.013% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 LYS+ 38 12.80 +/- 2.23 0.002% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 LYS+ 38 14.38 +/- 2.08 0.001% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 LYS+ 38 17.62 +/- 1.24 0.000% * 0.0600% (0.61 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB2 LYS+ 38 15.59 +/- 0.36 0.000% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 LYS+ 38 16.96 +/- 1.15 0.000% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% T HB3 GLN 90 - HB2 LYS+ 38 33.22 +/- 2.07 0.000% * 0.4815% (0.49 10.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 LYS+ 38 26.95 +/- 2.25 0.000% * 0.0955% (0.97 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 LYS+ 38 26.80 +/- 2.65 0.000% * 0.0640% (0.65 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 LYS+ 38 28.44 +/- 2.05 0.000% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 LYS+ 38 28.01 +/- 1.85 0.000% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 LYS+ 38 31.67 +/- 2.46 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.43 A violated in 0 structures by 0.00 A, kept. Peak 356 (1.32, 2.18, 29.57 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 6.08, residual support = 212.4: * O T HG2 LYS+ 38 - HB2 LYS+ 38 2.69 +/- 0.24 99.773% * 98.5858% (1.00 10.00 6.08 212.38) = 99.998% kept T HG2 LYS+ 99 - HB2 LYS+ 38 7.96 +/- 0.78 0.180% * 0.9663% (0.98 10.00 0.02 0.02) = 0.002% HB2 LEU 31 - HB2 LYS+ 38 12.12 +/- 1.21 0.021% * 0.0716% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB2 LYS+ 38 12.11 +/- 1.45 0.020% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB2 LYS+ 38 17.93 +/- 2.33 0.003% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB2 LYS+ 38 20.14 +/- 2.29 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB2 LYS+ 38 18.12 +/- 1.31 0.001% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HB2 LYS+ 38 22.22 +/- 1.79 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 LYS+ 38 25.40 +/- 2.06 0.000% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 88 - HB2 LYS+ 38 27.88 +/- 1.70 0.000% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB2 LYS+ 38 28.35 +/- 1.74 0.000% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 357 (1.26, 2.18, 29.57 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.59, residual support = 212.4: * O T HG3 LYS+ 38 - HB2 LYS+ 38 2.58 +/- 0.38 93.228% * 99.1122% (1.00 10.00 5.59 212.38) = 99.995% kept QB ALA 34 - HB2 LYS+ 38 5.74 +/- 1.51 3.368% * 0.0794% (0.80 1.00 0.02 0.02) = 0.003% HG LEU 71 - HB2 LYS+ 38 9.18 +/- 3.51 2.474% * 0.0306% (0.31 1.00 0.02 0.02) = 0.001% QG2 THR 39 - HB2 LYS+ 38 5.99 +/- 0.38 0.747% * 0.0889% (0.90 1.00 0.02 28.77) = 0.001% T HG3 LYS+ 99 - HB2 LYS+ 38 8.05 +/- 0.71 0.174% * 0.3720% (0.38 10.00 0.02 0.02) = 0.001% HG13 ILE 19 - HB2 LYS+ 38 14.70 +/- 3.40 0.007% * 0.0561% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HB2 LYS+ 38 21.04 +/- 1.90 0.000% * 0.0938% (0.95 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HB2 LYS+ 38 20.48 +/- 1.82 0.000% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 91 - HB2 LYS+ 38 25.42 +/- 2.16 0.000% * 0.0889% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB2 LYS+ 38 21.65 +/- 2.67 0.000% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 359 (3.78, 1.88, 29.57 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 212.3: * O T HA LYS+ 38 - HB3 LYS+ 38 2.65 +/- 0.11 88.418% * 99.5407% (1.00 10.00 5.62 212.38) = 99.971% kept T HA GLU- 100 - HB3 LYS+ 38 4.87 +/- 2.08 11.582% * 0.2216% (0.22 10.00 0.02 0.02) = 0.029% HA VAL 24 - HB3 LYS+ 38 20.10 +/- 1.26 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% T HD2 PRO 58 - HB3 LYS+ 38 26.81 +/- 2.41 0.000% * 0.1536% (0.15 10.00 0.02 0.02) = 0.000% HA VAL 83 - HB3 LYS+ 38 26.34 +/- 1.12 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 360 (2.18, 1.88, 29.57 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 212.4: * O T HB2 LYS+ 38 - HB3 LYS+ 38 1.75 +/- 0.00 99.985% * 99.2933% (1.00 10.00 5.44 212.38) = 100.000% kept HB VAL 70 - HB3 LYS+ 38 10.49 +/- 2.52 0.014% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QG GLN 17 - HB3 LYS+ 38 16.32 +/- 3.63 0.001% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HB3 LYS+ 38 16.51 +/- 1.58 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HB3 LYS+ 38 18.52 +/- 1.38 0.000% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% T HB2 GLN 90 - HB3 LYS+ 38 33.07 +/- 1.60 0.000% * 0.5224% (0.53 10.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 LYS+ 38 22.31 +/- 1.40 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 361 (1.88, 1.88, 29.57 ppm): 1 diagonal assignment: * HB3 LYS+ 38 - HB3 LYS+ 38 (1.00) kept Peak 362 (1.32, 1.88, 29.57 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.63, residual support = 212.3: * O T HG2 LYS+ 38 - HB3 LYS+ 38 2.95 +/- 0.08 98.505% * 98.5858% (1.00 10.00 5.63 212.38) = 99.986% kept T HG2 LYS+ 99 - HB3 LYS+ 38 6.60 +/- 1.05 1.421% * 0.9663% (0.98 10.00 0.02 0.02) = 0.014% HB2 LEU 31 - HB3 LYS+ 38 12.71 +/- 0.68 0.016% * 0.0716% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB3 LYS+ 38 11.44 +/- 1.15 0.049% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LYS+ 38 17.26 +/- 2.20 0.004% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 38 17.00 +/- 1.35 0.003% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 38 19.69 +/- 1.89 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HB3 LYS+ 38 22.03 +/- 1.33 0.001% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LYS+ 38 25.62 +/- 1.49 0.000% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LYS+ 38 27.30 +/- 1.30 0.000% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 88 - HB3 LYS+ 38 27.71 +/- 1.31 0.000% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 363 (1.26, 1.88, 29.57 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.11, residual support = 212.4: * O T HG3 LYS+ 38 - HB3 LYS+ 38 2.78 +/- 0.14 93.063% * 98.2829% (1.00 10.00 5.11 212.38) = 99.994% kept T HG3 LYS+ 99 - HB3 LYS+ 38 6.79 +/- 0.75 0.526% * 0.3689% (0.38 10.00 0.02 0.02) = 0.002% QB ALA 34 - HB3 LYS+ 38 6.04 +/- 0.96 1.996% * 0.0787% (0.80 1.00 0.02 0.02) = 0.002% QG2 THR 39 - HB3 LYS+ 38 5.74 +/- 0.60 1.732% * 0.0881% (0.90 1.00 0.02 28.77) = 0.002% HG LEU 71 - HB3 LYS+ 38 9.66 +/- 3.31 2.667% * 0.0303% (0.31 1.00 0.02 0.02) = 0.001% HG13 ILE 19 - HB3 LYS+ 38 15.22 +/- 3.16 0.014% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% T QG2 ILE 56 - HB3 LYS+ 38 20.54 +/- 1.60 0.001% * 0.9297% (0.95 10.00 0.02 0.02) = 0.000% QG2 THR 23 - HB3 LYS+ 38 21.02 +/- 1.41 0.001% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB3 LYS+ 38 21.60 +/- 2.28 0.001% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 91 - HB3 LYS+ 38 25.06 +/- 1.89 0.000% * 0.0881% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 364 (1.67, 1.88, 29.57 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.63, residual support = 212.4: * O T QD LYS+ 38 - HB3 LYS+ 38 2.17 +/- 0.12 99.989% * 98.0597% (1.00 10.00 4.63 212.38) = 100.000% kept QD LYS+ 102 - HB3 LYS+ 38 11.02 +/- 1.93 0.009% * 0.0785% (0.80 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB3 LYS+ 38 19.25 +/- 2.86 0.000% * 0.9052% (0.92 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HB3 LYS+ 38 19.99 +/- 2.42 0.000% * 0.3345% (0.34 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HB3 LYS+ 38 17.58 +/- 1.11 0.000% * 0.0879% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HB3 LYS+ 38 19.31 +/- 1.43 0.000% * 0.0555% (0.57 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB3 LYS+ 38 28.76 +/- 1.60 0.000% * 0.3027% (0.31 10.00 0.02 0.02) = 0.000% HB VAL 83 - HB3 LYS+ 38 25.19 +/- 1.29 0.000% * 0.0946% (0.97 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LYS+ 38 28.03 +/- 1.88 0.000% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HB3 LYS+ 38 27.70 +/- 1.36 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 365 (3.78, 1.32, 25.69 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.64, residual support = 212.4: * O T HA LYS+ 38 - HG2 LYS+ 38 2.46 +/- 0.46 93.974% * 99.3217% (1.00 10.00 6.64 212.38) = 99.992% kept T HA GLU- 100 - HG2 LYS+ 38 6.12 +/- 2.63 2.114% * 0.2211% (0.22 10.00 0.02 0.02) = 0.005% T HA GLU- 100 - HG2 LYS+ 99 4.62 +/- 0.32 3.582% * 0.0603% (0.06 10.00 0.02 40.34) = 0.002% T HA LYS+ 38 - HG2 LYS+ 99 7.34 +/- 1.15 0.329% * 0.2707% (0.27 10.00 0.02 0.02) = 0.001% HA VAL 24 - HG2 LYS+ 38 19.45 +/- 0.87 0.001% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 24 - HG2 LYS+ 99 20.97 +/- 0.48 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG2 LYS+ 38 25.89 +/- 0.86 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 LYS+ 38 28.08 +/- 2.41 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 LYS+ 99 24.03 +/- 0.43 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG2 LYS+ 99 26.03 +/- 0.76 0.000% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.02 A, kept. Peak 366 (2.18, 1.32, 25.69 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.08, residual support = 212.4: * O T HB2 LYS+ 38 - HG2 LYS+ 38 2.69 +/- 0.24 99.650% * 99.4277% (1.00 10.00 6.08 212.38) = 99.999% kept T HB2 LYS+ 38 - HG2 LYS+ 99 7.96 +/- 0.78 0.180% * 0.2710% (0.27 10.00 0.02 0.02) = 0.000% HB VAL 70 - HG2 LYS+ 38 12.15 +/- 2.52 0.067% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG2 LYS+ 38 16.66 +/- 4.24 0.023% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG2 LYS+ 99 9.38 +/- 0.80 0.069% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HG2 LYS+ 38 15.27 +/- 1.36 0.005% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG2 LYS+ 38 17.22 +/- 1.09 0.002% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG2 LYS+ 38 21.13 +/- 1.03 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG2 LYS+ 99 17.18 +/- 0.92 0.002% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG2 LYS+ 99 21.40 +/- 0.79 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HG2 LYS+ 99 19.68 +/- 0.72 0.001% * 0.0092% (0.09 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG2 LYS+ 99 24.45 +/- 0.65 0.000% * 0.0092% (0.09 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 LYS+ 38 33.33 +/- 1.31 0.000% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 LYS+ 99 31.18 +/- 0.66 0.000% * 0.0143% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 367 (1.88, 1.32, 25.69 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 5.63, residual support = 212.4: * O T HB3 LYS+ 38 - HG2 LYS+ 38 2.95 +/- 0.08 98.176% * 98.9095% (1.00 10.00 5.63 212.38) = 99.996% kept T HB3 LYS+ 38 - HG2 LYS+ 99 6.60 +/- 1.05 1.418% * 0.2696% (0.27 10.00 0.02 0.02) = 0.004% QB LYS+ 33 - HG2 LYS+ 38 8.54 +/- 0.76 0.193% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 38 13.00 +/- 1.53 0.017% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 99 10.39 +/- 0.41 0.053% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 38 15.43 +/- 3.40 0.016% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 99 10.39 +/- 0.17 0.051% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 LYS+ 99 12.88 +/- 0.43 0.014% * 0.0163% (0.17 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 LYS+ 99 12.32 +/- 0.84 0.021% * 0.0111% (0.11 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 38 15.63 +/- 1.81 0.006% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 99 15.36 +/- 0.81 0.005% * 0.0255% (0.26 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 99 13.25 +/- 1.91 0.022% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 LYS+ 38 17.90 +/- 0.73 0.002% * 0.0600% (0.61 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 38 17.61 +/- 0.62 0.002% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 38 27.49 +/- 1.68 0.000% * 0.0955% (0.97 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 99 22.94 +/- 0.55 0.000% * 0.0260% (0.26 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 38 27.58 +/- 2.70 0.000% * 0.0640% (0.65 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 38 28.62 +/- 1.26 0.000% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG2 LYS+ 38 27.79 +/- 0.98 0.000% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 99 23.35 +/- 0.60 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 99 24.94 +/- 0.52 0.000% * 0.0225% (0.23 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 38 33.24 +/- 1.20 0.000% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG2 LYS+ 99 28.31 +/- 0.55 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 38 32.17 +/- 2.10 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 99 30.91 +/- 0.49 0.000% * 0.0131% (0.13 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 99 28.96 +/- 0.60 0.000% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 368 (1.32, 1.32, 25.69 ppm): 2 diagonal assignments: * HG2 LYS+ 38 - HG2 LYS+ 38 (1.00) kept HG2 LYS+ 99 - HG2 LYS+ 99 (0.27) kept Peak 369 (1.26, 1.32, 25.69 ppm): 20 chemical-shift based assignments, quality = 0.917, support = 6.45, residual support = 209.0: * O T HG3 LYS+ 38 - HG2 LYS+ 38 1.75 +/- 0.00 48.675% * 89.3422% (1.00 10.00 6.43 212.38) = 90.720% kept O T HG3 LYS+ 99 - HG2 LYS+ 99 1.75 +/- 0.00 48.675% * 9.1383% (0.10 10.00 6.62 175.63) = 9.279% kept QG2 THR 39 - HG2 LYS+ 99 5.04 +/- 1.56 2.455% * 0.0218% (0.24 1.00 0.02 0.02) = 0.001% HG LEU 71 - HG2 LYS+ 38 9.72 +/- 3.55 0.133% * 0.0276% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 34 - HG2 LYS+ 38 6.09 +/- 0.60 0.033% * 0.0715% (0.80 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HG2 LYS+ 99 8.65 +/- 1.58 0.007% * 0.2435% (0.27 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HG2 LYS+ 38 9.12 +/- 0.83 0.003% * 0.3353% (0.38 10.00 0.02 0.02) = 0.000% QG2 THR 39 - HG2 LYS+ 38 7.25 +/- 0.51 0.011% * 0.0801% (0.90 1.00 0.02 28.77) = 0.000% QB ALA 34 - HG2 LYS+ 99 7.75 +/- 0.59 0.007% * 0.0195% (0.22 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 LYS+ 38 15.20 +/- 3.46 0.001% * 0.0506% (0.57 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HG2 LYS+ 38 22.02 +/- 2.10 0.000% * 0.3048% (0.34 10.00 0.02 0.02) = 0.000% HG LEU 71 - HG2 LYS+ 99 12.05 +/- 0.98 0.001% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HG2 LYS+ 99 20.70 +/- 0.66 0.000% * 0.0831% (0.09 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HG2 LYS+ 38 21.47 +/- 1.40 0.000% * 0.0845% (0.95 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HG2 LYS+ 99 18.08 +/- 0.61 0.000% * 0.0230% (0.26 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 LYS+ 99 16.84 +/- 0.95 0.000% * 0.0138% (0.15 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HG2 LYS+ 38 20.30 +/- 1.21 0.000% * 0.0401% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG2 LYS+ 38 25.54 +/- 1.82 0.000% * 0.0801% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG2 LYS+ 99 23.08 +/- 1.60 0.000% * 0.0218% (0.24 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HG2 LYS+ 99 22.28 +/- 0.56 0.000% * 0.0109% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 370 (1.67, 1.32, 25.69 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 212.4: * O T QD LYS+ 38 - HG2 LYS+ 38 2.44 +/- 0.15 99.590% * 96.4250% (1.00 10.00 5.75 212.38) = 99.999% kept T QD LYS+ 38 - HG2 LYS+ 99 7.03 +/- 1.18 0.279% * 0.2628% (0.27 10.00 0.02 0.02) = 0.001% T QD LYS+ 102 - HG2 LYS+ 99 8.01 +/- 0.73 0.105% * 0.2104% (0.22 10.00 0.02 1.18) = 0.000% T QD LYS+ 102 - HG2 LYS+ 38 11.91 +/- 2.68 0.014% * 0.7721% (0.80 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 38 20.33 +/- 3.43 0.001% * 0.8901% (0.92 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 99 12.27 +/- 0.58 0.007% * 0.0236% (0.24 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 99 18.34 +/- 0.66 0.001% * 0.2426% (0.25 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG2 LYS+ 38 20.61 +/- 2.28 0.000% * 0.3289% (0.34 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG2 LYS+ 99 18.94 +/- 0.66 0.000% * 0.0896% (0.09 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 38 19.74 +/- 0.99 0.000% * 0.0865% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 99 14.81 +/- 0.83 0.002% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 38 21.61 +/- 1.59 0.000% * 0.0546% (0.57 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 99 23.93 +/- 0.84 0.000% * 0.0811% (0.08 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 38 24.84 +/- 0.86 0.000% * 0.0931% (0.97 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 38 30.40 +/- 1.25 0.000% * 0.2976% (0.31 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 99 24.91 +/- 0.70 0.000% * 0.0254% (0.26 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 38 29.03 +/- 1.63 0.000% * 0.0585% (0.61 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 99 24.92 +/- 0.57 0.000% * 0.0159% (0.17 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 38 28.52 +/- 1.03 0.000% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 99 24.55 +/- 0.36 0.000% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 371 (3.78, 1.26, 25.69 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.42, residual support = 212.3: * O T HA LYS+ 38 - HG3 LYS+ 38 2.98 +/- 0.62 88.027% * 99.5416% (1.00 10.00 6.42 212.38) = 99.985% kept T HA GLU- 100 - HG3 LYS+ 38 6.04 +/- 2.82 4.956% * 0.2216% (0.22 10.00 0.02 0.02) = 0.013% T HA GLU- 100 - HG3 LYS+ 99 4.98 +/- 0.22 6.495% * 0.0231% (0.02 10.00 0.02 40.34) = 0.002% T HA LYS+ 38 - HG3 LYS+ 99 7.45 +/- 0.93 0.517% * 0.1039% (0.10 10.00 0.02 0.02) = 0.001% HA VAL 24 - HG3 LYS+ 38 19.45 +/- 1.61 0.002% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 24 - HG3 LYS+ 99 20.43 +/- 0.77 0.001% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG3 LYS+ 38 25.79 +/- 1.50 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG3 LYS+ 38 27.81 +/- 3.08 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG3 LYS+ 99 23.03 +/- 0.65 0.001% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG3 LYS+ 99 25.55 +/- 0.88 0.000% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.03 A, kept. Peak 372 (2.18, 1.26, 25.69 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.59, residual support = 212.4: * O T HB2 LYS+ 38 - HG3 LYS+ 38 2.58 +/- 0.38 99.593% * 99.6340% (1.00 10.00 5.59 212.38) = 100.000% kept T HB2 LYS+ 38 - HG3 LYS+ 99 8.05 +/- 0.71 0.181% * 0.1040% (0.10 10.00 0.02 0.02) = 0.000% HB VAL 70 - HG3 LYS+ 38 11.98 +/- 2.95 0.035% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG3 LYS+ 99 8.31 +/- 0.81 0.172% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG3 LYS+ 38 16.64 +/- 4.79 0.011% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HG3 LYS+ 38 15.51 +/- 2.14 0.003% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG3 LYS+ 38 17.44 +/- 1.80 0.001% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG3 LYS+ 38 21.27 +/- 1.81 0.000% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG3 LYS+ 99 16.26 +/- 1.31 0.002% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG3 LYS+ 99 20.99 +/- 1.14 0.000% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HG3 LYS+ 99 19.22 +/- 1.16 0.001% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG3 LYS+ 38 33.11 +/- 1.97 0.000% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG3 LYS+ 99 23.98 +/- 0.92 0.000% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG3 LYS+ 99 30.50 +/- 0.63 0.000% * 0.0055% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 373 (1.88, 1.26, 25.69 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 5.11, residual support = 212.4: * O T HB3 LYS+ 38 - HG3 LYS+ 38 2.78 +/- 0.14 98.971% * 98.2474% (1.00 10.00 5.11 212.38) = 99.999% kept T HB3 LYS+ 38 - HG3 LYS+ 99 6.79 +/- 0.75 0.558% * 0.1025% (0.10 10.00 0.02 0.02) = 0.001% QB LYS+ 33 - HG3 LYS+ 38 8.74 +/- 1.32 0.275% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 38 13.02 +/- 2.33 0.030% * 0.0929% (0.95 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 38 15.41 +/- 3.38 0.014% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 99 9.97 +/- 0.35 0.049% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% T HB ILE 56 - HG3 LYS+ 38 27.18 +/- 2.35 0.000% * 0.9482% (0.97 10.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 38 15.31 +/- 1.74 0.004% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 LYS+ 38 17.59 +/- 1.00 0.002% * 0.0596% (0.61 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 99 10.52 +/- 0.32 0.036% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 LYS+ 99 12.53 +/- 0.41 0.013% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG3 LYS+ 99 11.89 +/- 1.05 0.018% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 38 17.24 +/- 1.01 0.002% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 99 14.72 +/- 1.17 0.005% * 0.0097% (0.10 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 99 12.38 +/- 1.79 0.022% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% T HB ILE 56 - HG3 LYS+ 99 22.08 +/- 0.49 0.000% * 0.0989% (0.10 10.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG3 LYS+ 38 27.32 +/- 3.27 0.000% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 38 28.33 +/- 1.94 0.000% * 0.0821% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 38 27.72 +/- 1.81 0.000% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG3 LYS+ 99 22.33 +/- 0.84 0.000% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 99 24.30 +/- 0.68 0.000% * 0.0086% (0.09 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 38 33.01 +/- 1.90 0.000% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 38 31.94 +/- 2.93 0.000% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 99 27.74 +/- 0.70 0.000% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 99 30.25 +/- 0.57 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 99 27.98 +/- 0.87 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 374 (1.32, 1.26, 25.69 ppm): 22 chemical-shift based assignments, quality = 0.917, support = 6.45, residual support = 209.0: * O T HG2 LYS+ 38 - HG3 LYS+ 38 1.75 +/- 0.00 49.991% * 89.3736% (1.00 10.00 6.43 212.38) = 90.721% kept O T HG2 LYS+ 99 - HG3 LYS+ 99 1.75 +/- 0.00 49.991% * 9.1415% (0.10 10.00 6.62 175.63) = 9.279% kept T HG2 LYS+ 99 - HG3 LYS+ 38 8.65 +/- 1.58 0.007% * 0.8760% (0.98 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HG3 LYS+ 99 9.12 +/- 0.83 0.003% * 0.0933% (0.10 10.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 38 12.01 +/- 0.79 0.001% * 0.0649% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 38 12.18 +/- 1.66 0.001% * 0.0138% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 99 8.32 +/- 0.83 0.006% * 0.0014% (0.02 1.00 0.02 14.85) = 0.000% HB2 LEU 63 - HG3 LYS+ 38 18.53 +/- 2.71 0.000% * 0.0401% (0.45 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 99 14.23 +/- 1.14 0.000% * 0.0068% (0.08 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 99 13.47 +/- 0.97 0.000% * 0.0042% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 99 12.53 +/- 1.42 0.001% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG3 LYS+ 99 22.04 +/- 0.63 0.000% * 0.0747% (0.08 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 38 20.39 +/- 2.36 0.000% * 0.0305% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 38 18.77 +/- 1.73 0.000% * 0.0199% (0.22 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 38 22.13 +/- 1.68 0.000% * 0.0401% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 38 25.12 +/- 1.93 0.000% * 0.0506% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 38 27.53 +/- 1.49 0.000% * 0.0747% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 99 16.47 +/- 0.68 0.000% * 0.0032% (0.04 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG3 LYS+ 38 28.44 +/- 1.52 0.000% * 0.0716% (0.80 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 99 20.00 +/- 0.50 0.000% * 0.0042% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 99 25.96 +/- 0.68 0.000% * 0.0078% (0.09 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 99 25.00 +/- 0.76 0.000% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 375 (1.26, 1.26, 25.69 ppm): 2 diagonal assignments: * HG3 LYS+ 38 - HG3 LYS+ 38 (1.00) kept HG3 LYS+ 99 - HG3 LYS+ 99 (0.04) kept Peak 376 (1.67, 1.26, 25.69 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 212.4: * O T QD LYS+ 38 - HG3 LYS+ 38 2.30 +/- 0.13 99.810% * 97.6899% (1.00 10.00 5.44 212.38) = 100.000% kept T QD LYS+ 38 - HG3 LYS+ 99 7.35 +/- 0.73 0.122% * 0.1019% (0.10 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 99 8.65 +/- 0.84 0.044% * 0.0816% (0.08 10.00 0.02 1.18) = 0.000% QD LYS+ 102 - HG3 LYS+ 38 11.66 +/- 2.76 0.011% * 0.0782% (0.80 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 38 20.20 +/- 3.76 0.001% * 0.9018% (0.92 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 38 20.41 +/- 3.14 0.000% * 0.3332% (0.34 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 99 11.71 +/- 0.53 0.006% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 99 17.38 +/- 1.03 0.001% * 0.0941% (0.10 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 38 19.40 +/- 1.31 0.000% * 0.0876% (0.90 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 99 17.94 +/- 1.21 0.000% * 0.0348% (0.04 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 99 14.15 +/- 0.77 0.002% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 38 21.34 +/- 1.71 0.000% * 0.0553% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 38 24.73 +/- 1.70 0.000% * 0.0943% (0.97 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 38 30.01 +/- 1.85 0.000% * 0.3015% (0.31 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 99 23.37 +/- 0.84 0.000% * 0.0315% (0.03 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 38 28.72 +/- 2.23 0.000% * 0.0593% (0.61 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 99 24.33 +/- 0.85 0.000% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 38 28.22 +/- 1.67 0.000% * 0.0217% (0.22 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 99 24.13 +/- 0.54 0.000% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 99 23.90 +/- 0.36 0.000% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 377 (3.78, 1.67, 29.90 ppm): 20 chemical-shift based assignments, quality = 0.999, support = 5.74, residual support = 212.2: * T HA LYS+ 38 - QD LYS+ 38 3.46 +/- 0.39 76.615% * 98.6212% (1.00 10.00 5.75 212.38) = 99.933% kept T HA GLU- 100 - QD LYS+ 38 5.43 +/- 2.41 23.022% * 0.2196% (0.22 10.00 0.02 0.02) = 0.067% T HD2 PRO 58 - HD2 LYS+ 74 10.61 +/- 0.75 0.141% * 0.0334% (0.03 10.00 0.02 0.02) = 0.000% T HD2 PRO 58 - QD LYS+ 65 10.91 +/- 0.74 0.121% * 0.0278% (0.03 10.00 0.02 0.02) = 0.000% T HA LYS+ 38 - QD LYS+ 65 19.29 +/- 2.05 0.004% * 0.1802% (0.18 10.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HD2 LYS+ 74 19.23 +/- 0.94 0.003% * 0.2163% (0.22 10.00 0.02 0.02) = 0.000% HA VAL 24 - HD2 LYS+ 74 12.40 +/- 0.69 0.045% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% T HA VAL 83 - HD2 LYS+ 74 15.96 +/- 0.94 0.010% * 0.0428% (0.04 10.00 0.02 0.02) = 0.000% HA VAL 24 - QD LYS+ 38 18.55 +/- 1.43 0.004% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% T HD2 PRO 58 - QD LYS+ 38 24.83 +/- 3.26 0.001% * 0.1522% (0.15 10.00 0.02 0.02) = 0.000% T HA GLU- 100 - HD2 LYS+ 74 19.05 +/- 0.95 0.004% * 0.0481% (0.05 10.00 0.02 0.02) = 0.000% T HA VAL 83 - QD LYS+ 38 23.92 +/- 1.20 0.001% * 0.1952% (0.20 10.00 0.02 0.02) = 0.000% T HA GLU- 100 - QD LYS+ 65 19.94 +/- 0.85 0.003% * 0.0401% (0.04 10.00 0.02 0.02) = 0.000% HD2 PRO 58 - HD2 LYS+ 111 13.79 +/- 0.58 0.023% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HA VAL 24 - QD LYS+ 65 20.97 +/- 1.02 0.002% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% T HA VAL 83 - QD LYS+ 65 25.31 +/- 0.86 0.001% * 0.0357% (0.04 10.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HD2 LYS+ 111 28.84 +/- 0.67 0.000% * 0.0742% (0.08 10.00 0.02 0.02) = 0.000% T HA GLU- 100 - HD2 LYS+ 111 26.37 +/- 0.84 0.000% * 0.0165% (0.02 10.00 0.02 0.02) = 0.000% HA VAL 24 - HD2 LYS+ 111 26.76 +/- 1.23 0.000% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HA VAL 83 - HD2 LYS+ 111 25.49 +/- 1.24 0.001% * 0.0015% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 378 (2.18, 1.67, 29.90 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 5.07, residual support = 212.4: * O HB2 LYS+ 38 - QD LYS+ 38 2.96 +/- 0.27 94.199% * 98.4494% (1.00 5.07 212.38) = 99.998% kept HB VAL 70 - QD LYS+ 38 10.57 +/- 3.44 1.558% * 0.0768% (0.20 0.02 0.02) = 0.001% QG GLN 17 - QD LYS+ 65 6.43 +/- 1.32 3.888% * 0.0177% (0.05 0.02 0.02) = 0.001% QG GLN 17 - QD LYS+ 38 15.43 +/- 4.66 0.107% * 0.0968% (0.25 0.02 0.02) = 0.000% QG GLN 17 - HD2 LYS+ 74 9.72 +/- 0.95 0.123% * 0.0212% (0.05 0.02 0.02) = 0.000% HB VAL 70 - QD LYS+ 65 10.33 +/- 0.87 0.067% * 0.0140% (0.04 0.02 0.02) = 0.000% HG3 GLU- 29 - QD LYS+ 38 17.19 +/- 1.47 0.003% * 0.2818% (0.73 0.02 0.02) = 0.000% HB3 GLU- 29 - QD LYS+ 38 15.51 +/- 1.73 0.007% * 0.1324% (0.34 0.02 0.02) = 0.000% HB VAL 70 - HD2 LYS+ 74 12.26 +/- 0.99 0.024% * 0.0168% (0.04 0.02 0.02) = 0.000% HG3 GLU- 29 - HD2 LYS+ 74 17.13 +/- 0.82 0.003% * 0.0618% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 38 - HD2 LYS+ 74 20.13 +/- 2.76 0.002% * 0.0851% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 38 - QD LYS+ 65 19.52 +/- 2.76 0.002% * 0.0709% (0.18 0.02 0.02) = 0.000% HB2 GLU- 25 - QD LYS+ 38 20.47 +/- 1.49 0.001% * 0.1324% (0.34 0.02 0.02) = 0.000% HB2 GLN 90 - HD2 LYS+ 74 16.94 +/- 1.06 0.003% * 0.0448% (0.12 0.02 0.02) = 0.000% HB3 GLU- 29 - HD2 LYS+ 74 16.33 +/- 0.71 0.004% * 0.0290% (0.07 0.02 0.02) = 0.000% HB2 GLU- 25 - HD2 LYS+ 74 16.85 +/- 0.54 0.003% * 0.0290% (0.07 0.02 0.02) = 0.000% HG3 GLU- 29 - QD LYS+ 65 22.39 +/- 1.53 0.001% * 0.0515% (0.13 0.02 0.02) = 0.000% HB3 GLU- 29 - QD LYS+ 65 20.62 +/- 1.35 0.001% * 0.0242% (0.06 0.02 0.02) = 0.000% HB2 GLN 90 - QD LYS+ 38 30.05 +/- 1.91 0.000% * 0.2042% (0.53 0.02 0.02) = 0.000% HB2 GLN 90 - HD2 LYS+ 111 20.32 +/- 1.10 0.001% * 0.0154% (0.04 0.02 0.02) = 0.000% HB2 GLN 90 - QD LYS+ 65 25.19 +/- 0.97 0.000% * 0.0373% (0.10 0.02 0.02) = 0.000% HB2 GLU- 25 - QD LYS+ 65 23.77 +/- 1.22 0.000% * 0.0242% (0.06 0.02 0.02) = 0.000% HB VAL 70 - HD2 LYS+ 111 22.22 +/- 0.79 0.001% * 0.0058% (0.01 0.02 0.02) = 0.000% HB2 LYS+ 38 - HD2 LYS+ 111 29.85 +/- 2.01 0.000% * 0.0292% (0.08 0.02 0.02) = 0.000% QG GLN 17 - HD2 LYS+ 111 23.91 +/- 0.97 0.000% * 0.0073% (0.02 0.02 0.02) = 0.000% HG3 GLU- 29 - HD2 LYS+ 111 33.20 +/- 1.19 0.000% * 0.0212% (0.05 0.02 0.02) = 0.000% HB2 GLU- 25 - HD2 LYS+ 111 32.56 +/- 1.27 0.000% * 0.0100% (0.03 0.02 0.02) = 0.000% HB3 GLU- 29 - HD2 LYS+ 111 32.72 +/- 1.24 0.000% * 0.0100% (0.03 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 379 (1.88, 1.67, 29.90 ppm): 52 chemical-shift based assignments, quality = 1.0, support = 4.63, residual support = 212.4: * O T HB3 LYS+ 38 - QD LYS+ 38 2.17 +/- 0.12 99.827% * 98.4611% (1.00 10.00 4.63 212.38) = 100.000% kept QB LYS+ 33 - QD LYS+ 38 9.29 +/- 0.98 0.022% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HD2 LYS+ 111 10.62 +/- 0.79 0.009% * 0.0449% (0.05 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 38 13.00 +/- 2.10 0.004% * 0.0931% (0.95 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 38 13.41 +/- 3.82 0.017% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 65 8.75 +/- 0.81 0.030% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HB ILE 56 - HD2 LYS+ 74 10.68 +/- 1.06 0.010% * 0.0208% (0.21 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HD2 LYS+ 74 14.17 +/- 0.61 0.001% * 0.0888% (0.09 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 65 9.30 +/- 1.57 0.027% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HD2 LYS+ 74 11.49 +/- 0.63 0.005% * 0.0204% (0.21 1.00 0.02 0.02) = 0.000% HB ILE 56 - HD2 LYS+ 111 9.74 +/- 0.58 0.014% * 0.0072% (0.07 1.00 0.02 2.28) = 0.000% T HB3 LYS+ 38 - QD LYS+ 65 19.25 +/- 2.86 0.000% * 0.1799% (0.18 10.00 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 38 13.27 +/- 1.49 0.003% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HD2 LYS+ 74 12.07 +/- 0.79 0.004% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - HD2 LYS+ 74 19.99 +/- 2.42 0.000% * 0.2159% (0.22 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 38 15.47 +/- 0.90 0.001% * 0.0597% (0.61 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HD2 LYS+ 74 13.62 +/- 1.34 0.002% * 0.0180% (0.18 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HD2 LYS+ 111 12.93 +/- 2.04 0.006% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 38 14.77 +/- 0.92 0.001% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HD2 LYS+ 74 12.74 +/- 0.70 0.003% * 0.0131% (0.13 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HD2 LYS+ 74 12.38 +/- 1.18 0.004% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 65 14.65 +/- 0.63 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HD2 LYS+ 74 15.52 +/- 0.79 0.001% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 65 16.70 +/- 1.13 0.001% * 0.0170% (0.17 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 38 24.24 +/- 2.49 0.000% * 0.0950% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 65 15.74 +/- 0.99 0.001% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 38 24.28 +/- 3.49 0.000% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 LYS+ 74 15.60 +/- 0.77 0.001% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 LYS+ 74 16.95 +/- 0.99 0.000% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 65 15.09 +/- 1.02 0.001% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HD2 LYS+ 111 15.08 +/- 0.70 0.001% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 65 17.21 +/- 0.48 0.000% * 0.0109% (0.11 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 LYS+ 111 13.69 +/- 0.75 0.002% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 38 25.50 +/- 1.66 0.000% * 0.0822% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 65 16.87 +/- 0.84 0.000% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HD2 LYS+ 74 17.14 +/- 0.88 0.000% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 38 25.66 +/- 1.62 0.000% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 65 21.42 +/- 0.80 0.000% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD2 LYS+ 74 18.18 +/- 0.61 0.000% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - HD2 LYS+ 111 28.76 +/- 1.60 0.000% * 0.0741% (0.08 10.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HD2 LYS+ 111 16.77 +/- 1.23 0.001% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 38 29.92 +/- 1.82 0.000% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 LYS+ 111 19.62 +/- 0.99 0.000% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 65 23.24 +/- 0.90 0.000% * 0.0102% (0.10 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 38 28.74 +/- 2.99 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD2 LYS+ 111 18.61 +/- 1.00 0.000% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 65 22.02 +/- 0.43 0.000% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 65 25.11 +/- 1.19 0.000% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HD2 LYS+ 111 27.16 +/- 1.28 0.000% * 0.0070% (0.07 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HD2 LYS+ 111 25.77 +/- 0.94 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HD2 LYS+ 111 27.27 +/- 0.91 0.000% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HD2 LYS+ 111 25.89 +/- 1.22 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 380 (1.32, 1.67, 29.90 ppm): 44 chemical-shift based assignments, quality = 0.981, support = 5.76, residual support = 214.5: * O T HG2 LYS+ 38 - QD LYS+ 38 2.44 +/- 0.15 71.816% * 91.2181% (1.00 10.00 5.75 212.38) = 97.935% kept O T HG2 LYS+ 111 - HD2 LYS+ 111 2.91 +/- 0.07 25.093% * 5.4974% (0.06 10.00 6.21 315.03) = 2.062% kept T HG2 LYS+ 99 - QD LYS+ 38 7.03 +/- 1.18 0.194% * 0.8941% (0.98 10.00 0.02 0.02) = 0.003% HB3 ASP- 44 - HD2 LYS+ 74 4.72 +/- 0.85 2.697% * 0.0068% (0.07 1.00 0.02 6.02) = 0.000% HB2 LEU 63 - HD2 LYS+ 74 8.30 +/- 0.65 0.053% * 0.0090% (0.10 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HD2 LYS+ 74 8.45 +/- 0.81 0.053% * 0.0090% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 38 12.07 +/- 0.74 0.005% * 0.0662% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 65 8.51 +/- 0.43 0.045% * 0.0075% (0.08 1.00 0.02 1.35) = 0.000% HG LEU 98 - QD LYS+ 38 11.02 +/- 1.11 0.013% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 38 16.44 +/- 2.99 0.002% * 0.0409% (0.45 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 65 20.33 +/- 3.43 0.001% * 0.1666% (0.18 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HD2 LYS+ 74 17.61 +/- 1.00 0.001% * 0.1602% (0.18 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HD2 LYS+ 74 18.94 +/- 0.66 0.000% * 0.1961% (0.21 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - QD LYS+ 65 18.34 +/- 0.66 0.000% * 0.1633% (0.18 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HD2 LYS+ 74 20.61 +/- 2.28 0.000% * 0.2000% (0.22 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 38 24.98 +/- 1.45 0.000% * 0.7304% (0.80 10.00 0.02 0.02) = 0.000% HB3 LEU 80 - HD2 LYS+ 74 13.04 +/- 1.27 0.004% * 0.0113% (0.12 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 65 20.51 +/- 0.69 0.000% * 0.1334% (0.15 10.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 38 15.84 +/- 1.49 0.001% * 0.0203% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 65 12.86 +/- 0.88 0.004% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HD2 LYS+ 74 14.94 +/- 0.53 0.001% * 0.0145% (0.16 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 38 18.46 +/- 2.44 0.001% * 0.0311% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 88 - HD2 LYS+ 74 16.92 +/- 0.83 0.001% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 38 20.21 +/- 1.64 0.000% * 0.0409% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 74 13.42 +/- 0.83 0.003% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 14.00 +/- 0.72 0.002% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 65 16.44 +/- 0.65 0.001% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HD2 LYS+ 111 23.93 +/- 0.84 0.000% * 0.0673% (0.07 10.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 38 23.41 +/- 1.71 0.000% * 0.0516% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 38 25.04 +/- 1.35 0.000% * 0.0762% (0.84 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HD2 LYS+ 111 14.86 +/- 0.83 0.002% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HD2 LYS+ 111 14.77 +/- 1.30 0.002% * 0.0023% (0.03 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HD2 LYS+ 111 15.81 +/- 0.75 0.001% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 65 20.46 +/- 0.94 0.000% * 0.0121% (0.13 1.00 0.02 0.02) = 0.000% QB ALA 88 - HD2 LYS+ 111 19.46 +/- 0.90 0.000% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 111 15.81 +/- 0.96 0.001% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 74 19.21 +/- 0.57 0.000% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HD2 LYS+ 111 30.40 +/- 1.25 0.000% * 0.0687% (0.08 10.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.05 +/- 1.00 0.000% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 65 22.60 +/- 1.24 0.000% * 0.0094% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 65 24.10 +/- 0.64 0.000% * 0.0139% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 111 19.67 +/- 1.16 0.000% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HD2 LYS+ 111 25.44 +/- 1.45 0.000% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HD2 LYS+ 111 27.95 +/- 1.34 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.53 A violated in 0 structures by 0.00 A, kept. Peak 381 (1.26, 1.67, 29.90 ppm): 40 chemical-shift based assignments, quality = 0.978, support = 5.42, residual support = 211.6: * O T HG3 LYS+ 38 - QD LYS+ 38 2.30 +/- 0.13 70.169% * 91.1914% (1.00 10.00 5.44 212.38) = 97.636% kept O T HG2 LYS+ 74 - HD2 LYS+ 74 2.81 +/- 0.19 22.678% * 6.8213% (0.07 10.00 4.54 177.84) = 2.360% kept HG LEU 71 - QD LYS+ 38 9.71 +/- 4.06 6.414% * 0.0281% (0.31 1.00 0.02 0.02) = 0.003% T HG3 LYS+ 99 - QD LYS+ 38 7.35 +/- 0.73 0.086% * 0.3423% (0.38 10.00 0.02 0.02) = 0.000% QB ALA 34 - QD LYS+ 38 6.38 +/- 1.05 0.294% * 0.0730% (0.80 1.00 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 38 6.80 +/- 0.67 0.130% * 0.0818% (0.90 1.00 0.02 28.77) = 0.000% QG2 ILE 56 - HD2 LYS+ 74 6.97 +/- 0.91 0.144% * 0.0189% (0.21 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 38 14.61 +/- 4.03 0.010% * 0.0516% (0.57 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HD2 LYS+ 74 9.46 +/- 0.85 0.019% * 0.0113% (0.12 1.00 0.02 8.34) = 0.000% T HG2 LYS+ 74 - QD LYS+ 65 13.15 +/- 0.90 0.002% * 0.0568% (0.06 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HD2 LYS+ 111 9.59 +/- 0.49 0.014% * 0.0065% (0.07 1.00 0.02 2.28) = 0.000% T HG2 LYS+ 74 - QD LYS+ 38 20.15 +/- 2.94 0.000% * 0.3111% (0.34 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - QD LYS+ 65 11.46 +/- 0.54 0.005% * 0.0158% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 91 - HD2 LYS+ 74 12.00 +/- 0.93 0.004% * 0.0179% (0.20 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QD LYS+ 65 20.20 +/- 3.76 0.000% * 0.1666% (0.18 10.00 0.02 0.02) = 0.000% QB ALA 34 - HD2 LYS+ 74 11.83 +/- 0.69 0.004% * 0.0160% (0.18 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HD2 LYS+ 74 20.41 +/- 3.14 0.000% * 0.2000% (0.22 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 65 11.82 +/- 1.21 0.005% * 0.0094% (0.10 1.00 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 65 12.82 +/- 1.39 0.003% * 0.0149% (0.16 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HD2 LYS+ 74 13.72 +/- 1.43 0.002% * 0.0179% (0.20 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HD2 LYS+ 74 12.38 +/- 0.43 0.003% * 0.0090% (0.10 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 74 17.94 +/- 1.21 0.000% * 0.0751% (0.08 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 65 17.38 +/- 1.03 0.000% * 0.0625% (0.07 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - QD LYS+ 38 19.02 +/- 2.09 0.000% * 0.0863% (0.95 1.00 0.02 0.02) = 0.000% HG LEU 71 - HD2 LYS+ 74 12.55 +/- 1.33 0.004% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 34 - QD LYS+ 65 14.19 +/- 0.96 0.001% * 0.0133% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 91 - HD2 LYS+ 111 13.35 +/- 1.14 0.002% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QD LYS+ 38 19.29 +/- 1.69 0.000% * 0.0409% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 65 13.70 +/- 1.12 0.002% * 0.0051% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 38 22.86 +/- 2.11 0.000% * 0.0818% (0.90 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HD2 LYS+ 111 19.61 +/- 1.08 0.000% * 0.0234% (0.03 10.00 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 65 18.51 +/- 1.26 0.000% * 0.0149% (0.16 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QD LYS+ 65 18.74 +/- 0.98 0.000% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 111 23.37 +/- 0.84 0.000% * 0.0258% (0.03 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HD2 LYS+ 111 30.01 +/- 1.85 0.000% * 0.0686% (0.08 10.00 0.02 0.02) = 0.000% QG2 THR 39 - HD2 LYS+ 111 21.75 +/- 0.76 0.000% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 34 - HD2 LYS+ 111 21.81 +/- 0.81 0.000% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HD2 LYS+ 111 26.78 +/- 0.99 0.000% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HD2 LYS+ 111 25.89 +/- 0.87 0.000% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 71 - HD2 LYS+ 111 26.89 +/- 0.99 0.000% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 382 (1.67, 1.67, 29.90 ppm): 4 diagonal assignments: * QD LYS+ 38 - QD LYS+ 38 (1.00) kept QD LYS+ 65 - QD LYS+ 65 (0.17) kept HD2 LYS+ 74 - HD2 LYS+ 74 (0.07) kept HD2 LYS+ 111 - HD2 LYS+ 111 (0.02) kept Peak 383 (4.27, 4.27, 62.55 ppm): 2 diagonal assignments: * HA THR 39 - HA THR 39 (1.00) kept HA ILE 103 - HA ILE 103 (0.24) kept Peak 384 (3.86, 4.27, 62.55 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 38.9: * O T HB THR 39 - HA THR 39 2.97 +/- 0.14 95.481% * 98.6574% (1.00 10.00 3.00 38.95) = 99.995% kept HB3 SER 37 - HA THR 39 5.44 +/- 1.10 4.418% * 0.0952% (0.97 1.00 0.02 2.49) = 0.004% T HB THR 39 - HA ILE 103 12.34 +/- 0.47 0.020% * 0.3259% (0.33 10.00 0.02 0.02) = 0.000% QB SER 13 - HA THR 39 14.77 +/- 2.26 0.011% * 0.0984% (1.00 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA THR 39 11.94 +/- 1.05 0.028% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HB THR 118 - HA ILE 103 11.76 +/- 0.32 0.026% * 0.0211% (0.21 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HA ILE 103 14.72 +/- 1.19 0.007% * 0.0315% (0.32 1.00 0.02 0.02) = 0.000% HB THR 118 - HA THR 39 17.73 +/- 0.56 0.002% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA ILE 103 24.44 +/- 0.62 0.000% * 0.1006% (0.10 10.00 0.02 0.02) = 0.000% HA ILE 89 - HA ILE 103 20.53 +/- 0.65 0.001% * 0.0315% (0.32 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA ILE 103 16.73 +/- 0.89 0.003% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA THR 39 30.70 +/- 0.51 0.000% * 0.3045% (0.31 10.00 0.02 0.02) = 0.000% QB SER 13 - HA ILE 103 22.75 +/- 1.78 0.001% * 0.0325% (0.33 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA THR 39 26.76 +/- 1.17 0.000% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA THR 39 27.61 +/- 1.03 0.000% * 0.0952% (0.97 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA ILE 103 23.34 +/- 1.73 0.000% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 385 (1.26, 4.27, 62.55 ppm): 20 chemical-shift based assignments, quality = 0.867, support = 3.0, residual support = 38.9: * O T QG2 THR 39 - HA THR 39 2.56 +/- 0.36 93.070% * 97.0314% (0.87 10.00 3.00 38.95) = 99.994% kept HG3 LYS+ 38 - HA THR 39 6.52 +/- 0.68 1.650% * 0.1116% (1.00 1.00 0.02 28.77) = 0.002% QB ALA 34 - HA THR 39 5.24 +/- 0.32 1.874% * 0.0934% (0.84 1.00 0.02 3.48) = 0.002% HG3 LYS+ 99 - HA THR 39 4.93 +/- 0.83 2.967% * 0.0382% (0.34 1.00 0.02 0.02) = 0.001% T QG2 THR 39 - HA ILE 103 9.71 +/- 0.94 0.061% * 0.3206% (0.29 10.00 0.02 0.02) = 0.000% HG LEU 71 - HA THR 39 8.27 +/- 0.97 0.158% * 0.0311% (0.28 1.00 0.02 0.02) = 0.000% QB ALA 34 - HA ILE 103 9.13 +/- 0.69 0.062% * 0.0309% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA ILE 103 8.00 +/- 0.24 0.131% * 0.0126% (0.11 1.00 0.02 0.02) = 0.000% T QB ALA 91 - HA ILE 103 17.71 +/- 2.00 0.001% * 0.3206% (0.29 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA THR 39 13.44 +/- 0.81 0.006% * 0.0589% (0.53 1.00 0.02 0.02) = 0.000% T QG2 THR 23 - HA THR 39 20.10 +/- 0.73 0.001% * 0.5445% (0.49 10.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ILE 103 13.45 +/- 1.35 0.007% * 0.0369% (0.33 1.00 0.02 0.02) = 0.000% T QB ALA 91 - HA THR 39 23.66 +/- 1.29 0.000% * 0.9703% (0.87 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA ILE 103 14.38 +/- 0.55 0.004% * 0.0357% (0.32 1.00 0.02 0.02) = 0.000% T QG2 THR 23 - HA ILE 103 19.96 +/- 0.73 0.001% * 0.1799% (0.16 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA THR 39 18.74 +/- 0.56 0.001% * 0.1080% (0.97 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 103 14.55 +/- 0.42 0.003% * 0.0103% (0.09 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA ILE 103 17.81 +/- 0.80 0.001% * 0.0194% (0.17 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA THR 39 19.59 +/- 0.50 0.001% * 0.0345% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ILE 103 17.48 +/- 0.58 0.001% * 0.0114% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.02 A, kept. Peak 386 (4.27, 3.86, 70.88 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 39.0: * O T HA THR 39 - HB THR 39 2.97 +/- 0.14 99.971% * 98.7925% (1.00 10.00 3.00 38.95) = 100.000% kept T HA ILE 103 - HB THR 39 12.34 +/- 0.47 0.021% * 0.7174% (0.73 10.00 0.02 0.02) = 0.000% HA ASP- 44 - HB THR 39 16.66 +/- 0.97 0.004% * 0.0520% (0.53 1.00 0.02 0.02) = 0.000% HA MET 11 - HB THR 39 17.74 +/- 1.98 0.003% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB THR 39 21.40 +/- 1.07 0.001% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB THR 39 25.55 +/- 1.77 0.000% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HB THR 77 - HB THR 39 26.12 +/- 1.17 0.000% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB THR 39 31.32 +/- 1.08 0.000% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% HA SER 85 - HB THR 39 30.69 +/- 1.14 0.000% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 387 (3.86, 3.86, 70.88 ppm): 1 diagonal assignment: * HB THR 39 - HB THR 39 (1.00) kept Peak 388 (1.26, 3.86, 70.88 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 2.97, residual support = 38.3: * O T QG2 THR 39 - HB THR 39 2.17 +/- 0.01 96.717% * 57.8674% (0.87 10.00 3.00 38.95) = 98.267% kept T QB ALA 34 - HB THR 39 4.57 +/- 1.13 2.417% * 40.7964% (0.84 10.00 1.46 3.48) = 1.731% kept T HG3 LYS+ 99 - HB THR 39 6.55 +/- 1.19 0.298% * 0.2276% (0.34 10.00 0.02 0.02) = 0.001% HG3 LYS+ 38 - HB THR 39 7.26 +/- 0.87 0.127% * 0.0666% (1.00 1.00 0.02 28.77) = 0.000% HG LEU 71 - HB THR 39 6.34 +/- 1.20 0.435% * 0.0185% (0.28 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB THR 39 11.69 +/- 1.39 0.005% * 0.0351% (0.53 1.00 0.02 0.02) = 0.000% T QG2 THR 23 - HB THR 39 19.04 +/- 1.26 0.000% * 0.3247% (0.49 10.00 0.02 0.02) = 0.000% T QB ALA 91 - HB THR 39 23.43 +/- 1.36 0.000% * 0.5787% (0.87 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HB THR 39 18.43 +/- 0.97 0.000% * 0.0644% (0.97 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB THR 39 18.59 +/- 1.42 0.000% * 0.0206% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 389 (4.27, 1.26, 21.81 ppm): 27 chemical-shift based assignments, quality = 0.867, support = 3.0, residual support = 39.0: * O T HA THR 39 - QG2 THR 39 2.56 +/- 0.36 96.378% * 96.3159% (0.87 10.00 3.00 38.95) = 99.998% kept HA1 GLY 51 - QB ALA 91 7.95 +/- 3.19 1.238% * 0.0446% (0.40 1.00 0.02 0.02) = 0.001% HB THR 77 - QB ALA 91 5.41 +/- 0.56 1.830% * 0.0276% (0.25 1.00 0.02 0.02) = 0.001% T HA ILE 103 - QG2 THR 39 9.71 +/- 0.94 0.064% * 0.6994% (0.63 10.00 0.02 0.02) = 0.000% HA GLU- 79 - QG2 THR 23 6.92 +/- 0.67 0.326% * 0.0536% (0.48 1.00 0.02 0.02) = 0.000% T HB THR 77 - QG2 THR 23 11.83 +/- 0.61 0.013% * 0.3278% (0.30 10.00 0.02 0.02) = 0.000% HA ASP- 44 - QB ALA 91 9.99 +/- 0.83 0.041% * 0.0239% (0.22 1.00 0.02 0.02) = 0.000% HA SER 85 - QB ALA 91 10.20 +/- 0.45 0.034% * 0.0276% (0.25 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QB ALA 91 11.57 +/- 1.30 0.019% * 0.0451% (0.41 1.00 0.02 0.02) = 0.000% HA ALA 57 - QB ALA 91 11.43 +/- 1.76 0.023% * 0.0348% (0.31 1.00 0.02 0.02) = 0.000% T HA ILE 103 - QB ALA 91 17.71 +/- 2.00 0.002% * 0.3303% (0.30 10.00 0.02 0.02) = 0.000% HA SER 85 - QG2 THR 23 12.30 +/- 0.93 0.011% * 0.0328% (0.30 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QG2 THR 39 13.40 +/- 0.76 0.007% * 0.0507% (0.46 1.00 0.02 0.02) = 0.000% T HA THR 39 - QG2 THR 23 20.10 +/- 0.73 0.001% * 0.5405% (0.49 10.00 0.02 0.02) = 0.000% T HA ILE 103 - QG2 THR 23 19.96 +/- 0.73 0.001% * 0.3925% (0.35 10.00 0.02 0.02) = 0.000% HA MET 11 - QG2 THR 39 15.51 +/- 1.51 0.004% * 0.0469% (0.42 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QG2 THR 23 14.12 +/- 0.38 0.004% * 0.0284% (0.26 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG2 THR 39 17.12 +/- 1.17 0.001% * 0.0736% (0.66 1.00 0.02 0.02) = 0.000% T HA THR 39 - QB ALA 91 23.66 +/- 1.29 0.000% * 0.4548% (0.41 10.00 0.02 0.02) = 0.000% HA ALA 57 - QG2 THR 23 17.27 +/- 0.64 0.001% * 0.0413% (0.37 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QG2 THR 39 21.41 +/- 1.45 0.000% * 0.0955% (0.86 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 THR 23 20.16 +/- 0.70 0.001% * 0.0530% (0.48 1.00 0.02 0.02) = 0.000% HB THR 77 - QG2 THR 39 21.61 +/- 0.91 0.000% * 0.0584% (0.53 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 THR 39 25.46 +/- 0.91 0.000% * 0.0944% (0.85 1.00 0.02 0.02) = 0.000% HA MET 11 - QG2 THR 23 21.59 +/- 3.02 0.000% * 0.0263% (0.24 1.00 0.02 0.02) = 0.000% HA SER 85 - QG2 THR 39 25.70 +/- 0.90 0.000% * 0.0584% (0.53 1.00 0.02 0.02) = 0.000% HA MET 11 - QB ALA 91 31.89 +/- 1.79 0.000% * 0.0221% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 390 (3.86, 1.26, 21.81 ppm): 24 chemical-shift based assignments, quality = 0.867, support = 3.0, residual support = 38.9: * O T HB THR 39 - QG2 THR 39 2.17 +/- 0.01 90.951% * 97.9974% (0.87 10.00 3.00 38.95) = 99.995% kept HB3 SER 37 - QG2 THR 39 5.07 +/- 1.94 3.312% * 0.0946% (0.84 1.00 0.02 2.49) = 0.004% HD3 PRO 52 - QB ALA 91 6.35 +/- 3.07 4.323% * 0.0143% (0.13 1.00 0.02 0.02) = 0.001% HA ILE 89 - QB ALA 91 5.25 +/- 0.96 0.898% * 0.0447% (0.40 1.00 0.02 7.37) = 0.000% HB3 SER 82 - QG2 THR 23 6.21 +/- 1.38 0.480% * 0.0459% (0.41 1.00 0.02 0.02) = 0.000% QB SER 13 - QG2 THR 39 11.32 +/- 2.01 0.010% * 0.0978% (0.87 1.00 0.02 0.02) = 0.000% HA GLN 30 - QG2 THR 39 9.64 +/- 1.18 0.016% * 0.0244% (0.22 1.00 0.02 0.02) = 0.000% T HB THR 39 - QG2 THR 23 19.04 +/- 1.26 0.000% * 0.5499% (0.49 10.00 0.02 0.02) = 0.000% HA ILE 89 - QG2 THR 23 13.78 +/- 1.03 0.002% * 0.0531% (0.47 1.00 0.02 0.02) = 0.000% HB THR 118 - QG2 THR 39 14.04 +/- 0.35 0.001% * 0.0634% (0.56 1.00 0.02 0.02) = 0.000% HA GLN 30 - QG2 THR 23 11.14 +/- 0.59 0.005% * 0.0137% (0.12 1.00 0.02 0.02) = 0.000% HB3 SER 82 - QB ALA 91 13.75 +/- 0.39 0.001% * 0.0387% (0.34 1.00 0.02 0.02) = 0.000% T HB THR 39 - QB ALA 91 23.43 +/- 1.36 0.000% * 0.4628% (0.41 10.00 0.02 0.02) = 0.000% HB THR 118 - QB ALA 91 15.38 +/- 0.74 0.001% * 0.0299% (0.26 1.00 0.02 0.02) = 0.000% QB SER 13 - QG2 THR 23 17.67 +/- 1.80 0.000% * 0.0549% (0.49 1.00 0.02 0.02) = 0.000% HB3 SER 37 - QG2 THR 23 17.68 +/- 0.85 0.000% * 0.0531% (0.47 1.00 0.02 0.02) = 0.000% HB3 SER 82 - QG2 THR 39 22.04 +/- 1.18 0.000% * 0.0819% (0.72 1.00 0.02 0.02) = 0.000% HA ILE 89 - QG2 THR 39 22.61 +/- 0.97 0.000% * 0.0946% (0.84 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - QG2 THR 23 19.70 +/- 0.80 0.000% * 0.0170% (0.15 1.00 0.02 0.02) = 0.000% HB THR 118 - QG2 THR 23 22.59 +/- 0.44 0.000% * 0.0356% (0.31 1.00 0.02 0.02) = 0.000% HB3 SER 37 - QB ALA 91 24.21 +/- 1.07 0.000% * 0.0447% (0.40 1.00 0.02 0.02) = 0.000% QB SER 13 - QB ALA 91 25.01 +/- 1.14 0.000% * 0.0462% (0.41 1.00 0.02 0.02) = 0.000% HA GLN 30 - QB ALA 91 20.82 +/- 0.88 0.000% * 0.0115% (0.10 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - QG2 THR 39 24.58 +/- 0.74 0.000% * 0.0302% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 391 (1.26, 1.26, 21.81 ppm): 3 diagonal assignments: * QG2 THR 39 - QG2 THR 39 (0.75) kept QB ALA 91 - QB ALA 91 (0.36) kept QG2 THR 23 - QG2 THR 23 (0.24) kept Peak 392 (4.40, 4.40, 56.43 ppm): 3 diagonal assignments: * HA LEU 40 - HA LEU 40 (1.00) kept HA GLU- 15 - HA GLU- 15 (0.76) kept HA ASN 35 - HA ASN 35 (0.14) kept Peak 393 (1.94, 4.40, 56.43 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 5.04, residual support = 97.9: * O T HB2 LEU 40 - HA LEU 40 2.66 +/- 0.26 94.710% * 97.9662% (1.00 10.00 5.04 97.94) = 99.997% kept HB3 GLU- 14 - HA GLU- 15 4.64 +/- 0.46 4.908% * 0.0386% (0.39 1.00 0.02 1.17) = 0.002% T HB2 LEU 40 - HA ASN 35 9.54 +/- 1.58 0.080% * 0.3673% (0.37 10.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HA LEU 40 8.84 +/- 0.99 0.095% * 0.1512% (0.15 10.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HA GLU- 15 9.66 +/- 1.04 0.069% * 0.1222% (0.12 10.00 0.02 0.02) = 0.000% T HB2 LEU 40 - HA GLU- 15 13.12 +/- 1.17 0.009% * 0.7922% (0.81 10.00 0.02 0.02) = 0.000% HB VAL 18 - HA GLU- 15 8.89 +/- 0.27 0.079% * 0.0270% (0.28 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA LEU 40 11.15 +/- 0.45 0.020% * 0.0784% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA LEU 40 13.56 +/- 1.49 0.007% * 0.0334% (0.34 1.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HA ASN 35 14.91 +/- 1.66 0.004% * 0.0567% (0.06 10.00 0.02 0.02) = 0.000% HG3 MET 11 - HA GLU- 15 13.39 +/- 1.13 0.008% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA ASN 35 15.03 +/- 0.59 0.003% * 0.0294% (0.30 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HA LEU 40 17.27 +/- 1.32 0.002% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA GLU- 15 18.70 +/- 0.76 0.001% * 0.0634% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HA ASN 35 17.69 +/- 1.98 0.001% * 0.0179% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA ASN 35 17.60 +/- 1.17 0.001% * 0.0125% (0.13 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA LEU 40 23.02 +/- 2.86 0.000% * 0.0302% (0.31 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA ASN 35 21.71 +/- 3.75 0.001% * 0.0113% (0.12 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA GLU- 15 24.55 +/- 0.74 0.000% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA LEU 40 26.08 +/- 0.29 0.000% * 0.0594% (0.61 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA ASN 35 31.24 +/- 0.80 0.000% * 0.0223% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 394 (1.48, 4.40, 56.43 ppm): 30 chemical-shift based assignments, quality = 0.929, support = 5.32, residual support = 97.9: * O T HB3 LEU 40 - HA LEU 40 2.72 +/- 0.36 74.028% * 70.6117% (1.00 10.00 5.33 97.94) = 88.568% kept O T HG LEU 40 - HA LEU 40 3.31 +/- 0.32 25.458% * 26.5014% (0.38 10.00 5.24 97.94) = 11.431% kept T HB3 LEU 40 - HA ASN 35 9.55 +/- 1.52 0.121% * 0.2647% (0.37 10.00 0.02 0.02) = 0.001% T HB3 LEU 40 - HA GLU- 15 12.81 +/- 1.66 0.015% * 0.5710% (0.81 10.00 0.02 0.02) = 0.000% T HG LEU 40 - HA ASN 35 10.50 +/- 1.17 0.038% * 0.0994% (0.14 10.00 0.02 0.02) = 0.000% HG LEU 67 - HA GLU- 15 10.41 +/- 2.70 0.131% * 0.0278% (0.39 1.00 0.02 0.02) = 0.000% HG LEU 67 - HA LEU 40 9.34 +/- 1.44 0.099% * 0.0344% (0.49 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HA LEU 40 19.06 +/- 0.75 0.001% * 0.6518% (0.92 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA GLU- 15 10.60 +/- 1.19 0.030% * 0.0127% (0.18 1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HA LEU 40 17.14 +/- 0.57 0.001% * 0.2650% (0.38 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA GLU- 15 11.95 +/- 0.39 0.012% * 0.0300% (0.43 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA GLU- 15 11.07 +/- 0.63 0.019% * 0.0159% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA LEU 40 14.22 +/- 0.46 0.004% * 0.0652% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA GLU- 15 13.39 +/- 1.30 0.007% * 0.0214% (0.30 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA LEU 40 13.57 +/- 1.74 0.010% * 0.0124% (0.18 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LEU 40 15.17 +/- 0.27 0.003% * 0.0372% (0.53 1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HA GLU- 15 20.66 +/- 0.76 0.000% * 0.2143% (0.30 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LEU 40 14.15 +/- 0.42 0.004% * 0.0196% (0.28 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA ASN 35 12.95 +/- 0.29 0.008% * 0.0074% (0.10 1.00 0.02 0.02) = 0.000% HG LEU 67 - HA ASN 35 15.43 +/- 1.61 0.004% * 0.0129% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA GLU- 15 18.70 +/- 0.51 0.001% * 0.0527% (0.75 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HA ASN 35 25.87 +/- 1.49 0.000% * 0.2444% (0.35 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LEU 40 16.30 +/- 0.57 0.002% * 0.0157% (0.22 1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HA ASN 35 23.74 +/- 0.92 0.000% * 0.0994% (0.14 10.00 0.02 0.02) = 0.000% HG LEU 115 - HA GLU- 15 22.29 +/- 1.28 0.000% * 0.0527% (0.75 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA ASN 35 18.21 +/- 0.72 0.001% * 0.0139% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA ASN 35 20.38 +/- 1.00 0.001% * 0.0244% (0.35 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA GLU- 15 21.50 +/- 1.93 0.000% * 0.0100% (0.14 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA ASN 35 20.81 +/- 2.16 0.001% * 0.0046% (0.07 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA ASN 35 21.65 +/- 1.77 0.000% * 0.0059% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 395 (4.40, 1.94, 42.31 ppm): 22 chemical-shift based assignments, quality = 0.997, support = 5.02, residual support = 97.6: * O T HA LEU 40 - HB2 LEU 40 2.66 +/- 0.26 80.690% * 96.8027% (1.00 10.00 5.04 97.94) = 99.695% kept HA LYS+ 99 - HB2 LEU 40 3.52 +/- 0.52 18.621% * 1.2810% (0.25 1.00 1.06 16.08) = 0.304% T HA ASN 35 - HB2 LEU 40 9.54 +/- 1.58 0.071% * 0.3633% (0.38 10.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 LEU 40 13.12 +/- 1.17 0.008% * 0.9157% (0.95 10.00 0.02 0.02) = 0.000% T HA LEU 40 - HB2 LEU 67 8.84 +/- 0.99 0.083% * 0.0892% (0.09 10.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 LEU 67 9.66 +/- 1.04 0.060% * 0.0844% (0.09 10.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 LEU 40 11.24 +/- 1.00 0.019% * 0.0509% (0.53 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB2 LEU 67 7.92 +/- 1.25 0.294% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 LEU 40 10.59 +/- 0.34 0.025% * 0.0363% (0.38 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 LEU 67 9.22 +/- 0.82 0.058% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB2 LEU 40 13.55 +/- 0.72 0.006% * 0.0363% (0.38 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 LEU 40 17.73 +/- 1.34 0.001% * 0.0916% (0.95 1.00 0.02 0.02) = 0.000% T HA ASN 35 - HB2 LEU 67 14.91 +/- 1.66 0.003% * 0.0335% (0.03 10.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 LEU 40 18.20 +/- 0.57 0.001% * 0.0934% (0.97 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 LEU 67 10.16 +/- 1.05 0.037% * 0.0022% (0.02 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 LEU 67 12.68 +/- 1.06 0.009% * 0.0086% (0.09 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 LEU 40 18.90 +/- 0.51 0.001% * 0.0398% (0.41 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 LEU 67 15.42 +/- 1.02 0.003% * 0.0084% (0.09 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 LEU 40 20.52 +/- 0.38 0.000% * 0.0434% (0.45 1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 LEU 67 14.42 +/- 0.91 0.004% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 LEU 67 15.15 +/- 0.95 0.003% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 LEU 67 18.05 +/- 1.04 0.001% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 396 (1.94, 1.94, 42.31 ppm): 2 diagonal assignments: * HB2 LEU 40 - HB2 LEU 40 (1.00) kept HB2 LEU 67 - HB2 LEU 67 (0.01) kept Peak 397 (1.48, 1.94, 42.31 ppm): 20 chemical-shift based assignments, quality = 0.992, support = 4.27, residual support = 97.8: * O T HB3 LEU 40 - HB2 LEU 40 1.75 +/- 0.00 81.511% * 89.9293% (1.00 10.00 4.27 97.94) = 98.750% kept O HG LEU 40 - HB2 LEU 40 2.52 +/- 0.22 10.390% * 8.1437% (0.38 1.00 4.83 97.94) = 1.140% kept O HG LEU 67 - HB2 LEU 67 2.66 +/- 0.27 7.926% * 1.0323% (0.04 1.00 5.12 60.17) = 0.110% T HB3 LEU 40 - HB2 LEU 67 6.85 +/- 1.65 0.058% * 0.0829% (0.09 10.00 0.02 0.02) = 0.000% HG LEU 67 - HB2 LEU 40 7.33 +/- 1.78 0.047% * 0.0438% (0.49 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HB2 LEU 67 6.65 +/- 1.17 0.049% * 0.0311% (0.03 10.00 0.02 0.02) = 0.000% QB ALA 120 - HB2 LEU 40 12.70 +/- 0.56 0.001% * 0.0830% (0.92 1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HB2 LEU 40 16.43 +/- 0.71 0.000% * 0.3375% (0.38 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 40 12.32 +/- 1.68 0.001% * 0.0157% (0.18 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HB2 LEU 67 14.96 +/- 1.26 0.000% * 0.0765% (0.09 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 67 8.22 +/- 0.98 0.010% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HB2 LEU 67 13.59 +/- 0.96 0.000% * 0.0311% (0.03 10.00 0.02 0.02) = 0.000% QB ALA 120 - HB2 LEU 67 11.08 +/- 0.61 0.001% * 0.0077% (0.09 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 LEU 40 15.54 +/- 0.50 0.000% * 0.0473% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 115 - HB2 LEU 40 18.14 +/- 0.73 0.000% * 0.0830% (0.92 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 40 15.30 +/- 0.45 0.000% * 0.0250% (0.28 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 40 14.89 +/- 0.69 0.000% * 0.0200% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 LEU 67 12.48 +/- 1.01 0.001% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 67 12.26 +/- 1.79 0.002% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 67 15.01 +/- 0.66 0.000% * 0.0023% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 398 (4.40, 1.48, 42.31 ppm): 22 chemical-shift based assignments, quality = 0.994, support = 5.3, residual support = 97.4: * O T HA LEU 40 - HB3 LEU 40 2.72 +/- 0.36 64.924% * 96.7380% (1.00 10.00 5.33 97.94) = 99.431% kept HA LYS+ 99 - HB3 LEU 40 3.65 +/- 1.30 27.997% * 1.2801% (0.25 1.00 1.06 16.08) = 0.567% T HA ASN 35 - HB3 LEU 40 9.55 +/- 1.52 0.145% * 0.3631% (0.38 10.00 0.02 0.02) = 0.001% HA ILE 56 - HB3 LEU 115 4.28 +/- 0.22 6.689% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB3 LEU 40 12.81 +/- 1.66 0.018% * 0.9151% (0.95 10.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 LEU 115 8.13 +/- 0.27 0.135% * 0.0110% (0.11 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB3 LEU 40 11.39 +/- 0.94 0.021% * 0.0509% (0.53 1.00 0.02 0.02) = 0.000% HA SER 37 - HB3 LEU 40 10.67 +/- 0.15 0.027% * 0.0363% (0.38 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB3 LEU 40 13.15 +/- 1.21 0.012% * 0.0363% (0.38 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 LEU 40 17.55 +/- 1.71 0.002% * 0.0915% (0.95 1.00 0.02 0.02) = 0.000% T HA LEU 40 - HB3 LEU 115 17.14 +/- 0.57 0.002% * 0.1135% (0.12 10.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 LEU 40 17.80 +/- 0.65 0.001% * 0.0934% (0.97 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 LEU 115 11.69 +/- 0.41 0.015% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB3 LEU 115 20.66 +/- 0.76 0.001% * 0.1074% (0.11 10.00 0.02 0.02) = 0.000% HA ILE 56 - HB3 LEU 40 18.51 +/- 0.58 0.001% * 0.0398% (0.41 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB3 LEU 115 14.13 +/- 0.43 0.005% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 LEU 40 20.01 +/- 0.46 0.001% * 0.0434% (0.45 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB3 LEU 115 15.85 +/- 0.83 0.003% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% T HA ASN 35 - HB3 LEU 115 23.74 +/- 0.92 0.000% * 0.0426% (0.04 10.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 LEU 115 17.35 +/- 0.62 0.001% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 LEU 115 27.17 +/- 0.87 0.000% * 0.0107% (0.11 1.00 0.02 0.02) = 0.000% HA SER 37 - HB3 LEU 115 25.93 +/- 0.57 0.000% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 399 (1.94, 1.48, 42.31 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.27, residual support = 97.9: * O T HB2 LEU 40 - HB3 LEU 40 1.75 +/- 0.00 99.921% * 99.4293% (1.00 10.00 4.27 97.94) = 100.000% kept T HB2 LEU 67 - HB3 LEU 40 6.85 +/- 1.65 0.074% * 0.1534% (0.15 10.00 0.02 0.02) = 0.000% HB3 MET 96 - HB3 LEU 40 12.09 +/- 0.58 0.001% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 40 12.74 +/- 1.73 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% T HB2 LEU 40 - HB3 LEU 115 16.43 +/- 0.71 0.000% * 0.1167% (0.12 10.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HB3 LEU 115 13.59 +/- 0.96 0.001% * 0.0180% (0.02 10.00 0.02 0.02) = 0.000% HB3 MET 96 - HB3 LEU 115 12.15 +/- 0.51 0.001% * 0.0093% (0.09 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HB3 LEU 40 16.67 +/- 1.57 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 115 11.90 +/- 0.44 0.001% * 0.0071% (0.07 1.00 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 115 13.43 +/- 0.96 0.001% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB3 LEU 40 22.52 +/- 2.86 0.000% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 40 25.31 +/- 0.59 0.000% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HB3 LEU 115 24.49 +/- 1.49 0.000% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB3 LEU 115 32.97 +/- 1.90 0.000% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 400 (1.48, 1.48, 42.31 ppm): 2 diagonal assignments: * HB3 LEU 40 - HB3 LEU 40 (1.00) kept HB3 LEU 115 - HB3 LEU 115 (0.04) kept Peak 401 (4.88, 4.88, 60.22 ppm): 1 diagonal assignment: * HA VAL 41 - HA VAL 41 (1.00) kept Peak 402 (1.84, 4.88, 60.22 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 4.0, residual support = 71.4: * O T HB VAL 41 - HA VAL 41 2.63 +/- 0.30 99.637% * 99.0830% (0.69 10.00 4.00 71.36) = 100.000% kept QB LYS+ 33 - HA VAL 41 7.75 +/- 0.68 0.223% * 0.0445% (0.31 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA VAL 41 9.53 +/- 0.43 0.049% * 0.1205% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA VAL 41 11.09 +/- 0.52 0.022% * 0.0702% (0.49 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA VAL 41 11.32 +/- 0.43 0.018% * 0.0593% (0.41 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA VAL 41 11.78 +/- 0.25 0.015% * 0.0702% (0.49 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA VAL 41 12.47 +/- 0.89 0.011% * 0.0759% (0.53 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA VAL 41 11.33 +/- 0.46 0.019% * 0.0253% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA VAL 41 15.48 +/- 0.80 0.003% * 0.1430% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA VAL 41 21.70 +/- 0.86 0.000% * 0.1430% (0.99 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA VAL 41 19.03 +/- 0.67 0.001% * 0.0360% (0.25 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA VAL 41 22.55 +/- 0.61 0.000% * 0.0647% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA VAL 41 21.43 +/- 0.32 0.000% * 0.0285% (0.20 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA VAL 41 24.56 +/- 0.40 0.000% * 0.0360% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.03 A, kept. Peak 403 (0.76, 4.88, 60.22 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.13, residual support = 71.3: * O T QG1 VAL 41 - HA VAL 41 3.00 +/- 0.12 86.955% * 98.7361% (1.00 10.00 4.13 71.36) = 99.988% kept QG1 VAL 43 - HA VAL 41 4.78 +/- 0.28 5.618% * 0.0934% (0.95 1.00 0.02 1.89) = 0.006% QD2 LEU 73 - HA VAL 41 4.83 +/- 0.61 6.522% * 0.0443% (0.45 1.00 0.02 0.58) = 0.003% T QG2 VAL 18 - HA VAL 41 8.80 +/- 0.57 0.155% * 0.7546% (0.76 10.00 0.02 0.02) = 0.001% T QD2 LEU 104 - HA VAL 41 8.81 +/- 0.75 0.159% * 0.1954% (0.20 10.00 0.02 0.02) = 0.000% HG LEU 31 - HA VAL 41 7.99 +/- 1.18 0.400% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA VAL 41 8.65 +/- 0.51 0.172% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HA VAL 41 13.38 +/- 0.55 0.012% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HA VAL 41 14.35 +/- 0.37 0.007% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 404 (0.55, 4.88, 60.22 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.8, residual support = 71.4: * O T QG2 VAL 41 - HA VAL 41 2.32 +/- 0.28 97.574% * 99.7508% (1.00 10.00 3.80 71.36) = 99.998% kept QD2 LEU 98 - HA VAL 41 4.74 +/- 0.68 2.337% * 0.0944% (0.95 1.00 0.02 19.00) = 0.002% QD2 LEU 63 - HA VAL 41 8.46 +/- 1.16 0.087% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HA VAL 41 14.83 +/- 0.82 0.002% * 0.0944% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 405 (4.88, 1.84, 34.57 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 4.0, residual support = 71.4: * O T HA VAL 41 - HB VAL 41 2.63 +/- 0.30 99.984% * 99.8595% (0.69 10.00 4.00 71.36) = 100.000% kept HA HIS 122 - HB VAL 41 13.50 +/- 0.78 0.007% * 0.0800% (0.55 1.00 0.02 0.02) = 0.000% HA PHE 45 - HB VAL 41 13.03 +/- 0.58 0.009% * 0.0606% (0.42 1.00 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 406 (1.84, 1.84, 34.57 ppm): 1 diagonal assignment: * HB VAL 41 - HB VAL 41 (0.47) kept Peak 407 (0.76, 1.84, 34.57 ppm): 9 chemical-shift based assignments, quality = 0.687, support = 3.87, residual support = 71.4: * O T QG1 VAL 41 - HB VAL 41 2.13 +/- 0.01 95.573% * 98.7361% (0.69 10.00 3.87 71.36) = 99.996% kept QG1 VAL 43 - HB VAL 41 4.07 +/- 0.68 3.226% * 0.0934% (0.65 1.00 0.02 1.89) = 0.003% QD2 LEU 73 - HB VAL 41 5.17 +/- 0.84 0.777% * 0.0443% (0.31 1.00 0.02 0.58) = 0.000% HG LEU 31 - HB VAL 41 6.33 +/- 1.08 0.358% * 0.0599% (0.42 1.00 0.02 0.02) = 0.000% T QG2 VAL 18 - HB VAL 41 10.11 +/- 0.64 0.009% * 0.7546% (0.52 10.00 0.02 0.02) = 0.000% T QD2 LEU 104 - HB VAL 41 8.76 +/- 1.03 0.034% * 0.1954% (0.14 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - HB VAL 41 9.18 +/- 1.10 0.020% * 0.0305% (0.21 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HB VAL 41 13.65 +/- 0.49 0.001% * 0.0639% (0.44 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB VAL 41 15.20 +/- 0.64 0.001% * 0.0220% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 408 (0.55, 1.84, 34.57 ppm): 4 chemical-shift based assignments, quality = 0.686, support = 3.93, residual support = 70.1: * O T QG2 VAL 41 - HB VAL 41 2.13 +/- 0.01 79.512% * 90.8844% (0.69 10.00 3.98 71.36) = 97.520% kept QD2 LEU 98 - HB VAL 41 3.29 +/- 1.09 20.478% * 8.9745% (0.65 1.00 2.09 19.00) = 2.480% kept QD2 LEU 63 - HB VAL 41 9.94 +/- 1.02 0.009% * 0.0551% (0.42 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HB VAL 41 14.09 +/- 0.87 0.001% * 0.0860% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 409 (4.88, 0.55, 21.65 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.8, residual support = 71.4: * O T HA VAL 41 - QG2 VAL 41 2.32 +/- 0.28 99.971% * 99.8595% (1.00 10.00 3.80 71.36) = 100.000% kept HA PHE 45 - QG2 VAL 41 10.36 +/- 0.64 0.021% * 0.0606% (0.61 1.00 0.02 0.02) = 0.000% HA HIS 122 - QG2 VAL 41 11.97 +/- 0.66 0.007% * 0.0800% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 410 (1.84, 0.55, 21.65 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 3.98, residual support = 71.4: * O T HB VAL 41 - QG2 VAL 41 2.13 +/- 0.01 99.408% * 99.0830% (0.69 10.00 3.98 71.36) = 100.000% kept QB LYS+ 33 - QG2 VAL 41 5.62 +/- 0.88 0.488% * 0.0445% (0.31 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QG2 VAL 41 7.70 +/- 0.88 0.061% * 0.1205% (0.84 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG2 VAL 41 9.75 +/- 0.64 0.012% * 0.0702% (0.49 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG2 VAL 41 10.72 +/- 0.66 0.007% * 0.0593% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QG2 VAL 41 11.12 +/- 0.44 0.005% * 0.0702% (0.49 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QG2 VAL 41 9.66 +/- 0.84 0.014% * 0.0253% (0.18 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 VAL 41 12.42 +/- 0.80 0.003% * 0.0759% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 123 - QG2 VAL 41 15.04 +/- 0.69 0.001% * 0.1430% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 VAL 41 18.39 +/- 1.13 0.000% * 0.1430% (0.99 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QG2 VAL 41 16.08 +/- 0.91 0.001% * 0.0360% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 VAL 41 16.51 +/- 0.51 0.000% * 0.0285% (0.20 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 VAL 41 19.23 +/- 0.61 0.000% * 0.0647% (0.45 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 VAL 41 19.64 +/- 0.75 0.000% * 0.0360% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 411 (0.76, 0.55, 21.65 ppm): 9 chemical-shift based assignments, quality = 0.999, support = 3.84, residual support = 70.0: * O T QG1 VAL 41 - QG2 VAL 41 2.09 +/- 0.02 74.449% * 90.3580% (1.00 10.00 3.88 71.36) = 97.996% kept QG1 VAL 43 - QG2 VAL 41 3.03 +/- 0.65 15.995% * 8.5709% (0.95 1.00 2.01 1.89) = 1.997% kept HG LEU 31 - QG2 VAL 41 4.33 +/- 0.94 4.416% * 0.0548% (0.61 1.00 0.02 0.02) = 0.004% QD2 LEU 73 - QG2 VAL 41 3.54 +/- 0.67 5.003% * 0.0405% (0.45 1.00 0.02 0.58) = 0.003% T QG2 VAL 18 - QG2 VAL 41 7.87 +/- 0.51 0.029% * 0.6905% (0.76 10.00 0.02 0.02) = 0.000% T QD2 LEU 104 - QG2 VAL 41 8.16 +/- 0.58 0.025% * 0.1788% (0.20 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - QG2 VAL 41 6.80 +/- 0.52 0.079% * 0.0279% (0.31 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QG2 VAL 41 10.86 +/- 0.71 0.004% * 0.0585% (0.65 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QG2 VAL 41 12.76 +/- 0.58 0.001% * 0.0201% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 412 (0.55, 0.55, 21.65 ppm): 1 diagonal assignment: * QG2 VAL 41 - QG2 VAL 41 (1.00) kept Peak 413 (4.44, 4.44, 60.39 ppm): 2 diagonal assignments: * HA VAL 42 - HA VAL 42 (1.00) kept HA PHE 55 - HA PHE 55 (0.13) kept Peak 414 (1.39, 4.44, 60.39 ppm): 24 chemical-shift based assignments, quality = 0.867, support = 4.25, residual support = 87.1: * O T HB VAL 42 - HA VAL 42 2.89 +/- 0.18 97.389% * 97.8517% (0.87 10.00 4.25 87.14) = 99.997% kept QB LEU 98 - HA VAL 42 5.73 +/- 0.29 1.746% * 0.0862% (0.76 1.00 0.02 0.51) = 0.002% T HB2 LYS+ 112 - HA PHE 55 7.56 +/- 0.54 0.357% * 0.1824% (0.16 10.00 0.02 2.40) = 0.001% HB3 LEU 73 - HA VAL 42 8.09 +/- 0.41 0.223% * 0.0903% (0.80 1.00 0.02 2.71) = 0.000% HG3 LYS+ 106 - HA VAL 42 8.68 +/- 0.56 0.160% * 0.0639% (0.57 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA VAL 42 12.53 +/- 2.08 0.034% * 0.0506% (0.45 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA VAL 42 11.18 +/- 0.32 0.030% * 0.0549% (0.49 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA VAL 42 12.79 +/- 0.89 0.016% * 0.0862% (0.76 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA VAL 42 13.26 +/- 0.80 0.012% * 0.1041% (0.92 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - HA VAL 42 18.78 +/- 0.31 0.001% * 0.7749% (0.69 10.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA VAL 42 14.21 +/- 0.57 0.007% * 0.0979% (0.87 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HA PHE 55 17.10 +/- 0.51 0.003% * 0.2303% (0.20 10.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA PHE 55 14.59 +/- 1.12 0.007% * 0.0230% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA VAL 42 18.94 +/- 1.65 0.001% * 0.1089% (0.97 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA VAL 42 15.68 +/- 0.34 0.004% * 0.0348% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA PHE 55 15.69 +/- 0.78 0.004% * 0.0129% (0.11 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA PHE 55 19.75 +/- 0.51 0.001% * 0.0213% (0.19 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA PHE 55 18.22 +/- 0.33 0.002% * 0.0119% (0.11 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA PHE 55 19.39 +/- 0.49 0.001% * 0.0150% (0.13 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA PHE 55 21.10 +/- 0.39 0.001% * 0.0203% (0.18 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA PHE 55 21.05 +/- 1.16 0.001% * 0.0082% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA PHE 55 26.83 +/- 1.37 0.000% * 0.0256% (0.23 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA PHE 55 28.48 +/- 0.98 0.000% * 0.0245% (0.22 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA PHE 55 28.96 +/- 1.24 0.000% * 0.0203% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 415 (0.37, 4.44, 60.39 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 4.0, residual support = 87.1: * O T QG1 VAL 42 - HA VAL 42 2.33 +/- 0.20 98.988% * 98.1799% (0.97 10.00 4.00 87.14) = 100.000% kept T QB ALA 64 - HA VAL 42 7.66 +/- 0.32 0.095% * 0.2013% (0.20 10.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HA PHE 55 5.38 +/- 0.65 0.890% * 0.0164% (0.16 1.00 0.02 2.40) = 0.000% T QB ALA 47 - HA PHE 55 10.54 +/- 0.99 0.015% * 0.2389% (0.23 10.00 0.02 0.02) = 0.000% T QB ALA 47 - HA VAL 42 14.73 +/- 0.17 0.002% * 1.0151% (1.00 10.00 0.02 0.02) = 0.000% T QG1 VAL 42 - HA PHE 55 12.81 +/- 0.43 0.004% * 0.2311% (0.23 10.00 0.02 0.02) = 0.000% T QB ALA 64 - HA PHE 55 12.52 +/- 0.29 0.005% * 0.0474% (0.05 10.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HA VAL 42 17.75 +/- 0.81 0.001% * 0.0699% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 416 (0.15, 4.44, 60.39 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 4.0, residual support = 87.1: * O T QG2 VAL 42 - HA VAL 42 2.57 +/- 0.43 99.814% * 99.6660% (0.80 10.00 4.00 87.14) = 100.000% kept QG2 VAL 75 - HA VAL 42 7.90 +/- 0.41 0.176% * 0.0805% (0.65 1.00 0.02 0.02) = 0.000% T QG2 VAL 42 - HA PHE 55 14.13 +/- 0.64 0.007% * 0.2346% (0.19 10.00 0.02 0.02) = 0.000% QG2 VAL 75 - HA PHE 55 15.63 +/- 0.42 0.003% * 0.0189% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 417 (4.44, 1.39, 32.90 ppm): 14 chemical-shift based assignments, quality = 0.867, support = 4.25, residual support = 87.1: * O T HA VAL 42 - HB VAL 42 2.89 +/- 0.18 98.865% * 97.9628% (0.87 10.00 4.25 87.14) = 99.998% kept T HA PHE 55 - HB2 LYS+ 112 7.56 +/- 0.54 0.363% * 0.3914% (0.35 10.00 0.02 2.40) = 0.001% HA ALA 110 - HB2 LYS+ 112 6.82 +/- 0.38 0.655% * 0.0192% (0.17 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB VAL 42 9.78 +/- 0.61 0.081% * 0.0594% (0.53 1.00 0.02 0.02) = 0.000% T HA PHE 55 - HB VAL 42 17.10 +/- 0.51 0.003% * 0.5546% (0.49 10.00 0.02 0.02) = 0.000% T HA VAL 42 - HB2 LYS+ 112 18.78 +/- 0.31 0.001% * 0.6913% (0.61 10.00 0.02 0.02) = 0.000% HA THR 46 - HB VAL 42 13.59 +/- 0.55 0.010% * 0.0515% (0.46 1.00 0.02 0.02) = 0.000% HA SER 37 - HB VAL 42 14.72 +/- 0.27 0.006% * 0.0594% (0.53 1.00 0.02 0.02) = 0.000% HA ALA 110 - HB VAL 42 14.10 +/- 0.52 0.008% * 0.0272% (0.24 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 LYS+ 112 14.87 +/- 0.55 0.006% * 0.0364% (0.32 1.00 0.02 0.02) = 0.000% HA GLN 90 - HB VAL 42 20.65 +/- 0.86 0.001% * 0.0368% (0.33 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB2 LYS+ 112 21.67 +/- 0.85 0.001% * 0.0419% (0.37 1.00 0.02 0.02) = 0.000% HA GLN 90 - HB2 LYS+ 112 20.62 +/- 0.60 0.001% * 0.0259% (0.23 1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 LYS+ 112 32.78 +/- 0.40 0.000% * 0.0419% (0.37 1.00 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 418 (1.39, 1.39, 32.90 ppm): 2 diagonal assignments: * HB VAL 42 - HB VAL 42 (0.75) kept HB2 LYS+ 112 - HB2 LYS+ 112 (0.42) kept Peak 419 (0.37, 1.39, 32.90 ppm): 8 chemical-shift based assignments, quality = 0.788, support = 4.55, residual support = 105.2: * O T QG1 VAL 42 - HB VAL 42 2.11 +/- 0.01 78.596% * 65.1690% (0.84 10.00 4.25 87.14) = 88.138% kept O T HG2 LYS+ 112 - HB2 LYS+ 112 2.67 +/- 0.21 21.058% * 32.7352% (0.42 10.00 6.74 239.56) = 11.862% kept QB ALA 64 - HB VAL 42 5.40 +/- 0.58 0.342% * 0.0134% (0.17 1.00 0.02 0.02) = 0.000% T QB ALA 47 - HB2 LYS+ 112 13.72 +/- 0.66 0.001% * 0.4755% (0.61 10.00 0.02 0.02) = 0.000% T QG1 VAL 42 - HB2 LYS+ 112 13.61 +/- 0.31 0.001% * 0.4599% (0.59 10.00 0.02 0.02) = 0.000% T QB ALA 47 - HB VAL 42 15.07 +/- 0.45 0.001% * 0.6738% (0.87 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 112 - HB VAL 42 17.20 +/- 0.85 0.000% * 0.4639% (0.60 10.00 0.02 0.02) = 0.000% QB ALA 64 - HB2 LYS+ 112 15.39 +/- 0.47 0.001% * 0.0094% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 420 (0.15, 1.39, 32.90 ppm): 4 chemical-shift based assignments, quality = 0.695, support = 4.2, residual support = 87.1: * O T QG2 VAL 42 - HB VAL 42 2.12 +/- 0.01 99.974% * 99.1635% (0.69 10.00 4.20 87.14) = 100.000% kept QG2 VAL 75 - HB VAL 42 8.68 +/- 0.65 0.025% * 0.0801% (0.56 1.00 0.02 0.02) = 0.000% T QG2 VAL 42 - HB2 LYS+ 112 14.96 +/- 0.46 0.001% * 0.6998% (0.49 10.00 0.02 0.02) = 0.000% QG2 VAL 75 - HB2 LYS+ 112 18.10 +/- 0.38 0.000% * 0.0565% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 422 (1.39, 0.37, 21.48 ppm): 24 chemical-shift based assignments, quality = 0.837, support = 4.25, residual support = 87.1: * O T HB VAL 42 - QG1 VAL 42 2.11 +/- 0.01 99.661% * 96.3200% (0.84 10.00 4.25 87.14) = 100.000% kept QB LEU 98 - QG1 VAL 42 6.61 +/- 0.42 0.116% * 0.0849% (0.74 1.00 0.02 0.51) = 0.000% HB3 LEU 73 - QG1 VAL 42 7.33 +/- 0.53 0.063% * 0.0889% (0.77 1.00 0.02 2.71) = 0.000% HG3 LYS+ 106 - QG1 VAL 42 7.62 +/- 0.32 0.047% * 0.0629% (0.55 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QG1 VAL 42 9.47 +/- 1.72 0.039% * 0.0498% (0.43 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QG1 VAL 42 8.60 +/- 0.58 0.023% * 0.0540% (0.47 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QG1 VAL 42 13.61 +/- 0.31 0.001% * 0.7627% (0.66 10.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QG1 VAL 42 9.98 +/- 0.60 0.010% * 0.0963% (0.84 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QB ALA 47 13.72 +/- 0.66 0.001% * 0.6587% (0.57 10.00 0.02 0.02) = 0.000% T HB VAL 42 - QB ALA 47 15.07 +/- 0.45 0.001% * 0.8318% (0.72 10.00 0.02 0.02) = 0.000% HB2 LEU 80 - QB ALA 47 9.22 +/- 1.11 0.019% * 0.0296% (0.26 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB ALA 47 10.11 +/- 0.26 0.008% * 0.0467% (0.41 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QG1 VAL 42 12.60 +/- 0.70 0.002% * 0.1025% (0.89 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QG1 VAL 42 12.40 +/- 0.82 0.003% * 0.0849% (0.74 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QB ALA 47 13.39 +/- 0.49 0.002% * 0.0768% (0.67 1.00 0.02 0.02) = 0.000% QB ALA 12 - QG1 VAL 42 16.07 +/- 1.24 0.001% * 0.1072% (0.93 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QG1 VAL 42 13.34 +/- 0.60 0.002% * 0.0343% (0.30 1.00 0.02 0.02) = 0.000% QB LEU 98 - QB ALA 47 16.52 +/- 0.26 0.000% * 0.0733% (0.64 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QB ALA 47 15.90 +/- 0.54 0.001% * 0.0543% (0.47 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QB ALA 47 17.38 +/- 1.28 0.000% * 0.0832% (0.72 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QB ALA 47 21.78 +/- 0.71 0.000% * 0.0885% (0.77 1.00 0.02 0.02) = 0.000% QB ALA 12 - QB ALA 47 22.63 +/- 1.78 0.000% * 0.0925% (0.80 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QB ALA 47 19.70 +/- 0.76 0.000% * 0.0430% (0.37 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QB ALA 47 23.61 +/- 0.85 0.000% * 0.0733% (0.64 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 423 (0.37, 0.37, 21.48 ppm): 2 diagonal assignments: * QG1 VAL 42 - QG1 VAL 42 (0.93) kept QB ALA 47 - QB ALA 47 (0.83) kept Peak 424 (0.15, 0.37, 21.48 ppm): 4 chemical-shift based assignments, quality = 0.773, support = 4.0, residual support = 87.1: * O T QG2 VAL 42 - QG1 VAL 42 2.02 +/- 0.07 99.912% * 98.9960% (0.77 10.00 4.00 87.14) = 100.000% kept QG2 VAL 75 - QG1 VAL 42 6.93 +/- 0.53 0.067% * 0.0800% (0.62 1.00 0.02 0.02) = 0.000% T QG2 VAL 42 - QB ALA 47 12.69 +/- 0.83 0.002% * 0.8549% (0.67 10.00 0.02 0.02) = 0.000% QG2 VAL 75 - QB ALA 47 8.49 +/- 0.44 0.019% * 0.0691% (0.54 1.00 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 425 (4.44, 0.15, 20.83 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 4.0, residual support = 87.1: * O T HA VAL 42 - QG2 VAL 42 2.57 +/- 0.43 99.717% * 99.2010% (0.80 10.00 4.00 87.14) = 100.000% kept HA GLN 17 - QG2 VAL 42 8.60 +/- 0.85 0.208% * 0.0602% (0.49 1.00 0.02 0.02) = 0.000% T HA PHE 55 - QG2 VAL 42 14.13 +/- 0.64 0.007% * 0.5616% (0.45 10.00 0.02 0.02) = 0.000% HA THR 46 - QG2 VAL 42 11.54 +/- 1.03 0.033% * 0.0522% (0.42 1.00 0.02 0.02) = 0.000% HA ALA 110 - QG2 VAL 42 11.48 +/- 0.57 0.023% * 0.0276% (0.22 1.00 0.02 0.02) = 0.000% HA SER 37 - QG2 VAL 42 12.51 +/- 0.52 0.010% * 0.0602% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 90 - QG2 VAL 42 17.39 +/- 1.11 0.002% * 0.0372% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 426 (1.39, 0.15, 20.83 ppm): 12 chemical-shift based assignments, quality = 0.695, support = 4.2, residual support = 87.1: * O T HB VAL 42 - QG2 VAL 42 2.12 +/- 0.01 99.564% * 98.4381% (0.69 10.00 4.20 87.14) = 100.000% kept QB LEU 98 - QG2 VAL 42 6.24 +/- 0.89 0.215% * 0.0867% (0.61 1.00 0.02 0.51) = 0.000% HB3 LEU 73 - QG2 VAL 42 7.38 +/- 1.13 0.100% * 0.0909% (0.64 1.00 0.02 2.71) = 0.000% HG3 LYS+ 106 - QG2 VAL 42 8.49 +/- 1.16 0.033% * 0.0642% (0.45 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QG2 VAL 42 9.81 +/- 1.73 0.035% * 0.0509% (0.36 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QG2 VAL 42 9.28 +/- 1.50 0.029% * 0.0552% (0.39 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QG2 VAL 42 9.78 +/- 0.72 0.012% * 0.0984% (0.69 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QG2 VAL 42 14.96 +/- 0.46 0.001% * 0.7795% (0.55 10.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QG2 VAL 42 11.30 +/- 0.90 0.005% * 0.1048% (0.74 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QG2 VAL 42 11.84 +/- 1.54 0.005% * 0.0867% (0.61 1.00 0.02 0.02) = 0.000% QB ALA 12 - QG2 VAL 42 14.93 +/- 1.35 0.001% * 0.1095% (0.77 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QG2 VAL 42 14.29 +/- 1.06 0.001% * 0.0350% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 427 (0.37, 0.15, 20.83 ppm): 4 chemical-shift based assignments, quality = 0.773, support = 4.0, residual support = 87.1: * O T QG1 VAL 42 - QG2 VAL 42 2.02 +/- 0.07 99.117% * 98.8869% (0.77 10.00 4.00 87.14) = 100.000% kept QB ALA 64 - QG2 VAL 42 4.80 +/- 0.65 0.880% * 0.0203% (0.16 1.00 0.02 0.02) = 0.000% T QB ALA 47 - QG2 VAL 42 12.69 +/- 0.83 0.002% * 1.0224% (0.80 10.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - QG2 VAL 42 14.00 +/- 0.89 0.001% * 0.0704% (0.55 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 428 (0.15, 0.15, 20.83 ppm): 1 diagonal assignment: * QG2 VAL 42 - QG2 VAL 42 (0.64) kept Peak 429 (4.67, 4.67, 60.29 ppm): 1 diagonal assignment: * HA VAL 43 - HA VAL 43 (1.00) kept Peak 430 (1.77, 4.67, 60.29 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 3.3, residual support = 60.8: * O T HB VAL 43 - HA VAL 43 2.99 +/- 0.07 99.966% * 99.7401% (0.97 10.00 3.30 60.79) = 100.000% kept HB2 LYS+ 99 - HA VAL 43 12.85 +/- 0.65 0.017% * 0.1031% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA VAL 43 13.17 +/- 0.67 0.014% * 0.0544% (0.53 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HA VAL 43 17.69 +/- 0.62 0.002% * 0.1024% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 431 (0.76, 4.67, 60.29 ppm): 9 chemical-shift based assignments, quality = 0.887, support = 4.36, residual support = 59.4: * O T QG1 VAL 43 - HA VAL 43 2.53 +/- 0.19 61.741% * 95.4174% (0.90 10.00 4.44 60.79) = 97.375% kept QD2 LEU 73 - HA VAL 43 3.73 +/- 1.66 37.816% * 4.1982% (0.53 1.00 1.50 8.37) = 2.624% kept QG2 VAL 18 - HA VAL 43 6.78 +/- 0.64 0.207% * 0.0731% (0.69 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HA VAL 43 6.99 +/- 0.49 0.110% * 0.1055% (0.99 1.00 0.02 1.89) = 0.000% QG2 THR 46 - HA VAL 43 8.24 +/- 0.58 0.050% * 0.0602% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA VAL 43 8.34 +/- 0.62 0.038% * 0.0731% (0.69 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA VAL 43 9.14 +/- 0.42 0.024% * 0.0265% (0.25 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HA VAL 43 11.11 +/- 0.43 0.008% * 0.0296% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HA VAL 43 11.66 +/- 0.65 0.006% * 0.0164% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 432 (0.06, 4.67, 60.29 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 3.0, residual support = 60.8: * O T QG2 VAL 43 - HA VAL 43 2.29 +/- 0.18 99.500% * 98.9143% (0.69 10.00 3.00 60.79) = 99.995% kept T QD2 LEU 31 - HA VAL 43 5.73 +/- 0.63 0.478% * 1.0457% (0.73 10.00 0.02 0.02) = 0.005% QG2 VAL 83 - HA VAL 43 9.42 +/- 0.34 0.023% * 0.0400% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 433 (4.67, 1.77, 34.62 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 3.3, residual support = 60.8: * O T HA VAL 43 - HB VAL 43 2.99 +/- 0.07 99.939% * 99.8083% (0.97 10.00 3.30 60.79) = 100.000% kept HA HIS 22 - HB VAL 43 12.98 +/- 0.62 0.016% * 0.0799% (0.77 1.00 0.02 0.02) = 0.000% HA LEU 71 - HB VAL 43 11.00 +/- 0.42 0.042% * 0.0222% (0.21 1.00 0.02 0.02) = 0.000% HA ASN 69 - HB VAL 43 16.52 +/- 0.43 0.004% * 0.0895% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 434 (1.77, 1.77, 34.62 ppm): 1 diagonal assignment: * HB VAL 43 - HB VAL 43 (0.93) kept Peak 435 (0.76, 1.77, 34.62 ppm): 9 chemical-shift based assignments, quality = 0.865, support = 3.8, residual support = 60.8: * O T QG1 VAL 43 - HB VAL 43 2.13 +/- 0.01 97.878% * 97.7514% (0.87 10.00 3.80 60.79) = 99.997% kept T QG1 VAL 41 - HB VAL 43 6.78 +/- 0.55 0.110% * 1.0803% (0.96 10.00 0.02 1.89) = 0.001% QD2 LEU 73 - HB VAL 43 5.50 +/- 1.65 1.931% * 0.0573% (0.51 1.00 0.02 8.37) = 0.001% T QG2 VAL 18 - HB VAL 43 9.20 +/- 0.62 0.017% * 0.7487% (0.66 10.00 0.02 0.02) = 0.000% HG LEU 31 - HB VAL 43 8.17 +/- 0.66 0.035% * 0.0749% (0.66 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - HB VAL 43 10.74 +/- 0.53 0.006% * 0.1682% (0.15 10.00 0.02 0.02) = 0.000% QG2 THR 46 - HB VAL 43 9.38 +/- 0.61 0.014% * 0.0617% (0.55 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HB VAL 43 11.07 +/- 0.56 0.005% * 0.0272% (0.24 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB VAL 43 11.56 +/- 0.34 0.004% * 0.0303% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 436 (0.06, 1.77, 34.62 ppm): 3 chemical-shift based assignments, quality = 0.663, support = 2.89, residual support = 60.8: * O T QG2 VAL 43 - HB VAL 43 2.12 +/- 0.02 99.687% * 98.9143% (0.66 10.00 2.89 60.79) = 99.997% kept T QD2 LEU 31 - HB VAL 43 5.83 +/- 0.64 0.287% * 1.0457% (0.70 10.00 0.02 0.02) = 0.003% QG2 VAL 83 - HB VAL 43 8.51 +/- 0.58 0.026% * 0.0400% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 437 (4.67, 0.76, 21.16 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 4.44, residual support = 60.8: * O T HA VAL 43 - QG1 VAL 43 2.53 +/- 0.19 99.841% * 99.8083% (0.90 10.00 4.44 60.79) = 100.000% kept HA LEU 71 - QG1 VAL 43 7.70 +/- 0.55 0.133% * 0.0222% (0.20 1.00 0.02 0.02) = 0.000% HA HIS 22 - QG1 VAL 43 10.60 +/- 0.77 0.019% * 0.0799% (0.72 1.00 0.02 0.02) = 0.000% HA ASN 69 - QG1 VAL 43 12.42 +/- 0.42 0.007% * 0.0895% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 438 (1.77, 0.76, 21.16 ppm): 4 chemical-shift based assignments, quality = 0.866, support = 3.8, residual support = 60.8: * O T HB VAL 43 - QG1 VAL 43 2.13 +/- 0.01 99.984% * 99.7401% (0.87 10.00 3.80 60.79) = 100.000% kept HB2 LYS+ 99 - QG1 VAL 43 9.56 +/- 0.60 0.013% * 0.1031% (0.89 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG1 VAL 43 12.55 +/- 0.75 0.003% * 0.0544% (0.47 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QG1 VAL 43 15.36 +/- 0.59 0.001% * 0.1024% (0.89 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 439 (0.76, 0.76, 21.16 ppm): 1 diagonal assignment: * QG1 VAL 43 - QG1 VAL 43 (0.80) kept Peak 440 (0.06, 0.76, 21.16 ppm): 3 chemical-shift based assignments, quality = 0.616, support = 3.92, residual support = 60.7: * O T QG2 VAL 43 - QG1 VAL 43 2.06 +/- 0.04 93.516% * 98.9143% (0.62 10.00 3.92 60.79) = 99.927% kept T QD2 LEU 31 - QG1 VAL 43 3.40 +/- 0.49 6.447% * 1.0457% (0.65 10.00 0.02 0.02) = 0.073% QG2 VAL 83 - QG1 VAL 43 7.68 +/- 0.34 0.038% * 0.0400% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 442 (1.77, 0.06, 21.48 ppm): 8 chemical-shift based assignments, quality = 0.663, support = 2.89, residual support = 60.8: * O T HB VAL 43 - QG2 VAL 43 2.12 +/- 0.02 99.697% * 99.3815% (0.66 10.00 2.89 60.79) = 99.999% kept T HB VAL 43 - QD2 LEU 31 5.83 +/- 0.64 0.287% * 0.2851% (0.19 10.00 0.02 0.02) = 0.001% HB2 LYS+ 99 - QG2 VAL 43 11.85 +/- 0.51 0.003% * 0.1028% (0.69 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QG2 VAL 43 13.38 +/- 0.61 0.002% * 0.1021% (0.68 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QD2 LEU 31 11.10 +/- 0.86 0.005% * 0.0295% (0.20 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG2 VAL 43 12.74 +/- 0.75 0.002% * 0.0542% (0.36 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD2 LEU 31 12.58 +/- 0.97 0.003% * 0.0155% (0.10 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD2 LEU 31 15.82 +/- 0.55 0.001% * 0.0293% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 443 (0.76, 0.06, 21.48 ppm): 18 chemical-shift based assignments, quality = 0.537, support = 4.19, residual support = 86.9: * O T QG1 VAL 43 - QG2 VAL 43 2.06 +/- 0.04 41.579% * 79.5012% (0.62 10.00 3.92 60.79) = 83.741% kept O T HG LEU 31 - QD2 LEU 31 2.12 +/- 0.01 35.015% * 17.4711% (0.14 10.00 5.85 232.14) = 15.498% kept QD2 LEU 73 - QG2 VAL 43 3.86 +/- 1.60 16.631% * 1.7490% (0.36 1.00 0.75 8.37) = 0.737% T QG1 VAL 43 - QD2 LEU 31 3.40 +/- 0.49 2.767% * 0.2281% (0.18 10.00 0.02 0.02) = 0.016% QD2 LEU 73 - QD2 LEU 31 3.51 +/- 0.50 1.953% * 0.1080% (0.10 1.00 0.16 3.18) = 0.005% T HG LEU 31 - QG2 VAL 43 6.05 +/- 0.80 0.074% * 0.6089% (0.47 10.00 0.02 0.02) = 0.001% QG1 VAL 41 - QD2 LEU 31 3.98 +/- 0.80 1.765% * 0.0252% (0.20 1.00 0.02 0.02) = 0.001% QG1 VAL 41 - QG2 VAL 43 6.29 +/- 0.66 0.060% * 0.0879% (0.68 1.00 0.02 1.89) = 0.000% QG2 THR 46 - QG2 VAL 43 6.82 +/- 0.49 0.037% * 0.0502% (0.39 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - QG2 VAL 43 7.12 +/- 0.50 0.029% * 0.0609% (0.47 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD2 LEU 31 6.28 +/- 0.50 0.060% * 0.0063% (0.05 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QG2 VAL 43 8.28 +/- 0.59 0.010% * 0.0221% (0.17 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - QD2 LEU 31 8.72 +/- 0.52 0.008% * 0.0175% (0.14 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QG2 VAL 43 10.17 +/- 0.46 0.003% * 0.0246% (0.19 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QD2 LEU 31 10.39 +/- 0.48 0.003% * 0.0144% (0.11 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - QG2 VAL 43 10.40 +/- 0.54 0.003% * 0.0137% (0.11 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - QD2 LEU 31 10.32 +/- 0.83 0.003% * 0.0039% (0.03 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QD2 LEU 31 13.99 +/- 0.45 0.000% * 0.0071% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 444 (0.06, 0.06, 21.48 ppm): 2 diagonal assignments: * QG2 VAL 43 - QG2 VAL 43 (0.47) kept QD2 LEU 31 - QD2 LEU 31 (0.14) kept Peak 445 (4.29, 4.29, 51.33 ppm): 1 diagonal assignment: * HA ASP- 44 - HA ASP- 44 (1.00) kept Peak 446 (2.27, 4.29, 51.33 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 2.68, residual support = 35.1: * O T HB2 ASP- 44 - HA ASP- 44 2.95 +/- 0.09 99.696% * 97.1917% (1.00 10.00 2.68 35.12) = 100.000% kept HB3 PHE 72 - HA ASP- 44 8.42 +/- 0.89 0.229% * 0.0953% (0.98 1.00 0.02 0.02) = 0.000% T QG GLU- 15 - HA ASP- 44 16.19 +/- 1.13 0.004% * 0.9527% (0.98 10.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASP- 44 11.72 +/- 0.80 0.029% * 0.0629% (0.65 1.00 0.02 0.02) = 0.000% T QG GLU- 14 - HA ASP- 44 19.10 +/- 1.48 0.002% * 0.9698% (1.00 10.00 0.02 0.02) = 0.000% QG GLN 90 - HA ASP- 44 13.84 +/- 0.71 0.010% * 0.0919% (0.95 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA ASP- 44 11.72 +/- 0.43 0.026% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% T QB MET 11 - HA ASP- 44 25.74 +/- 1.79 0.000% * 0.5895% (0.61 10.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASP- 44 16.85 +/- 0.56 0.003% * 0.0270% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 447 (1.34, 4.29, 51.33 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 35.1: * O T HB3 ASP- 44 - HA ASP- 44 2.41 +/- 0.19 99.655% * 98.4998% (1.00 10.00 3.31 35.12) = 100.000% kept HB3 PRO 93 - HA ASP- 44 7.21 +/- 0.90 0.197% * 0.0753% (0.76 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ASP- 44 8.42 +/- 0.49 0.071% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% T QB ALA 84 - HA ASP- 44 11.73 +/- 0.22 0.008% * 0.7887% (0.80 10.00 0.02 0.02) = 0.000% HG LEU 98 - HA ASP- 44 9.70 +/- 0.93 0.030% * 0.0883% (0.90 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ASP- 44 10.11 +/- 0.47 0.022% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA ASP- 44 12.95 +/- 0.78 0.005% * 0.0909% (0.92 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ASP- 44 13.15 +/- 0.57 0.004% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA ASP- 44 14.20 +/- 0.59 0.003% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA ASP- 44 17.60 +/- 0.64 0.001% * 0.0951% (0.97 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ASP- 44 16.64 +/- 0.41 0.001% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ASP- 44 15.37 +/- 0.24 0.002% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ASP- 44 19.85 +/- 1.26 0.000% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 448 (4.29, 2.27, 38.87 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 2.68, residual support = 35.1: * O T HA ASP- 44 - HB2 ASP- 44 2.95 +/- 0.09 99.345% * 98.1053% (1.00 10.00 2.68 35.12) = 100.000% kept HA ALA 57 - HB2 ASP- 44 7.06 +/- 0.63 0.596% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% HB THR 77 - HB2 ASP- 44 11.98 +/- 0.47 0.024% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 ASP- 44 13.46 +/- 0.44 0.011% * 0.0928% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB2 ASP- 44 13.56 +/- 0.66 0.011% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% T HA GLU- 14 - HB2 ASP- 44 18.53 +/- 0.82 0.002% * 0.3682% (0.38 10.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 ASP- 44 15.34 +/- 0.61 0.005% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% T HA MET 11 - HB2 ASP- 44 26.47 +/- 1.68 0.000% * 0.9789% (1.00 10.00 0.02 0.02) = 0.000% HA THR 39 - HB2 ASP- 44 16.75 +/- 0.55 0.003% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% HA SER 85 - HB2 ASP- 44 19.18 +/- 0.51 0.001% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 ASP- 44 19.78 +/- 0.49 0.001% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 ASP- 44 23.98 +/- 1.26 0.000% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 449 (2.27, 2.27, 38.87 ppm): 1 diagonal assignment: * HB2 ASP- 44 - HB2 ASP- 44 (1.00) kept Peak 450 (1.34, 2.27, 38.87 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 35.1: * O T HB3 ASP- 44 - HB2 ASP- 44 1.75 +/- 0.00 99.946% * 99.2040% (1.00 10.00 2.31 35.12) = 100.000% kept HB2 LEU 63 - HB2 ASP- 44 6.93 +/- 0.49 0.029% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HB2 ASP- 44 8.17 +/- 1.43 0.020% * 0.0758% (0.76 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB2 ASP- 44 11.00 +/- 0.90 0.002% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB2 ASP- 44 12.52 +/- 0.44 0.001% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 ASP- 44 13.52 +/- 1.02 0.001% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 ASP- 44 14.51 +/- 0.64 0.000% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB2 ASP- 44 14.78 +/- 0.88 0.000% * 0.0720% (0.73 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HB2 ASP- 44 12.30 +/- 0.50 0.001% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB2 ASP- 44 17.50 +/- 0.58 0.000% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB2 ASP- 44 16.99 +/- 0.44 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB2 ASP- 44 15.63 +/- 0.57 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB2 ASP- 44 19.74 +/- 1.86 0.000% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 451 (4.29, 1.34, 38.87 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 35.1: * O T HA ASP- 44 - HB3 ASP- 44 2.41 +/- 0.19 99.653% * 99.3093% (1.00 10.00 3.31 35.12) = 100.000% kept HA ALA 57 - HB3 ASP- 44 6.59 +/- 0.93 0.326% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB THR 77 - HB3 ASP- 44 11.68 +/- 0.40 0.010% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 ASP- 44 13.34 +/- 0.48 0.004% * 0.0939% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB3 ASP- 44 14.16 +/- 0.85 0.004% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 ASP- 44 14.42 +/- 0.59 0.003% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HA SER 85 - HB3 ASP- 44 19.07 +/- 0.40 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HA THR 39 - HB3 ASP- 44 17.56 +/- 0.40 0.001% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB3 ASP- 44 19.78 +/- 0.34 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB3 ASP- 44 19.96 +/- 0.83 0.000% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA MET 11 - HB3 ASP- 44 27.95 +/- 1.65 0.000% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB3 ASP- 44 25.46 +/- 1.21 0.000% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 452 (2.27, 1.34, 38.87 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 35.1: * O T HB2 ASP- 44 - HB3 ASP- 44 1.75 +/- 0.00 99.975% * 99.4398% (1.00 10.00 2.31 35.12) = 100.000% kept HB3 PHE 72 - HB3 ASP- 44 7.64 +/- 0.93 0.021% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 ASP- 44 10.53 +/- 0.93 0.002% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB3 ASP- 44 14.46 +/- 0.68 0.000% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB3 ASP- 44 15.56 +/- 1.14 0.000% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB3 ASP- 44 12.12 +/- 0.87 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB3 ASP- 44 18.29 +/- 1.41 0.000% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 ASP- 44 17.64 +/- 0.69 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% QB MET 11 - HB3 ASP- 44 25.32 +/- 1.61 0.000% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 453 (1.34, 1.34, 38.87 ppm): 1 diagonal assignment: * HB3 ASP- 44 - HB3 ASP- 44 (1.00) kept Peak 454 (4.86, 4.86, 58.73 ppm): 1 diagonal assignment: * HA PHE 45 - HA PHE 45 (1.00) kept Peak 455 (3.05, 4.86, 58.73 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 77.4: * O T HB2 PHE 45 - HA PHE 45 3.08 +/- 0.00 99.691% * 99.8680% (1.00 10.00 3.31 77.36) = 100.000% kept HB2 CYS 21 - HA PHE 45 8.44 +/- 0.99 0.302% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - HA PHE 45 15.38 +/- 0.70 0.007% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 456 (2.42, 4.86, 58.73 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 77.4: * O T HB3 PHE 45 - HA PHE 45 2.55 +/- 0.02 99.967% * 99.6736% (1.00 10.00 4.00 77.36) = 100.000% kept HB VAL 107 - HA PHE 45 10.63 +/- 0.32 0.019% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA PHE 45 13.70 +/- 0.82 0.004% * 0.0997% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA PHE 45 13.37 +/- 0.49 0.005% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HA PHE 45 18.36 +/- 0.69 0.001% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA PHE 45 15.23 +/- 0.85 0.002% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QG GLN 32 - HA PHE 45 17.63 +/- 1.09 0.001% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 457 (4.86, 3.05, 39.30 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 77.4: * O T HA PHE 45 - HB2 PHE 45 3.08 +/- 0.00 99.988% * 99.9145% (1.00 10.00 3.31 77.36) = 100.000% kept HA VAL 41 - HB2 PHE 45 14.29 +/- 0.19 0.010% * 0.0606% (0.61 1.00 0.02 0.02) = 0.000% HA HIS 122 - HB2 PHE 45 19.68 +/- 0.59 0.001% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 458 (3.05, 3.05, 39.30 ppm): 1 diagonal assignment: * HB2 PHE 45 - HB2 PHE 45 (1.00) kept Peak 459 (2.42, 3.05, 39.30 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 77.4: * O T HB3 PHE 45 - HB2 PHE 45 1.75 +/- 0.00 99.994% * 99.6736% (1.00 10.00 3.31 77.36) = 100.000% kept HB VAL 107 - HB2 PHE 45 9.28 +/- 0.22 0.005% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HB2 PHE 45 12.83 +/- 0.92 0.001% * 0.0997% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HB2 PHE 45 13.22 +/- 0.61 0.001% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 PHE 45 15.67 +/- 0.79 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HB2 PHE 45 20.51 +/- 0.73 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% QG GLN 32 - HB2 PHE 45 19.05 +/- 1.21 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 460 (4.86, 2.42, 39.30 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 77.4: * O T HA PHE 45 - HB3 PHE 45 2.55 +/- 0.02 99.997% * 99.9145% (1.00 10.00 4.00 77.36) = 100.000% kept HA VAL 41 - HB3 PHE 45 14.88 +/- 0.17 0.003% * 0.0606% (0.61 1.00 0.02 0.02) = 0.000% HA HIS 122 - HB3 PHE 45 21.07 +/- 0.58 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 461 (3.05, 2.42, 39.30 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 77.4: * O T HB2 PHE 45 - HB3 PHE 45 1.75 +/- 0.00 99.997% * 99.8680% (1.00 10.00 3.31 77.36) = 100.000% kept HB2 CYS 21 - HB3 PHE 45 10.36 +/- 1.05 0.003% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - HB3 PHE 45 14.54 +/- 0.59 0.000% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.00 A, kept. Peak 462 (2.42, 2.42, 39.30 ppm): 1 diagonal assignment: * HB3 PHE 45 - HB3 PHE 45 (1.00) kept Peak 463 (4.42, 4.42, 58.68 ppm): 3 diagonal assignments: * HA THR 46 - HA THR 46 (1.00) kept HA SER 37 - HA SER 37 (0.98) kept HA SER 13 - HA SER 13 (0.39) kept Peak 464 (3.44, 4.42, 58.68 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 34.5: * O T HB THR 46 - HA THR 46 2.54 +/- 0.13 99.992% * 98.0423% (1.00 10.00 3.00 34.52) = 100.000% kept HA LYS+ 112 - HA THR 46 13.32 +/- 0.59 0.005% * 0.0634% (0.65 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HA SER 37 16.87 +/- 0.83 0.001% * 0.0871% (0.89 1.00 0.02 0.02) = 0.000% T HB THR 46 - HA SER 37 25.29 +/- 0.46 0.000% * 0.9714% (0.99 10.00 0.02 0.02) = 0.000% T HB THR 46 - HA SER 13 24.40 +/- 1.09 0.000% * 0.5934% (0.61 10.00 0.02 0.02) = 0.000% HB2 HIS 122 - HA THR 46 20.05 +/- 0.68 0.000% * 0.0879% (0.90 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HA SER 13 20.42 +/- 1.08 0.000% * 0.0532% (0.54 1.00 0.02 0.02) = 0.000% HA LYS+ 112 - HA SER 37 29.92 +/- 0.39 0.000% * 0.0628% (0.64 1.00 0.02 0.02) = 0.000% HA LYS+ 112 - HA SER 13 30.72 +/- 1.00 0.000% * 0.0384% (0.39 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 465 (0.75, 4.42, 58.68 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 34.5: * O T QG2 THR 46 - HA THR 46 3.21 +/- 0.06 98.750% * 97.3989% (1.00 10.00 3.00 34.52) = 99.999% kept QG1 VAL 41 - HA SER 37 8.21 +/- 0.54 0.379% * 0.0624% (0.64 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA SER 13 8.88 +/- 1.48 0.398% * 0.0492% (0.51 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HA THR 46 9.30 +/- 0.66 0.182% * 0.0955% (0.98 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA THR 46 10.49 +/- 0.24 0.082% * 0.0814% (0.84 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA SER 37 11.38 +/- 0.98 0.060% * 0.0806% (0.83 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA SER 37 12.89 +/- 0.38 0.024% * 0.0806% (0.83 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HA SER 37 13.13 +/- 1.01 0.024% * 0.0663% (0.68 1.00 0.02 0.02) = 0.000% T QG2 THR 46 - HA SER 37 21.36 +/- 0.72 0.001% * 0.9651% (0.99 10.00 0.02 0.02) = 0.000% QG2 VAL 18 - HA SER 13 13.38 +/- 0.58 0.019% * 0.0578% (0.59 1.00 0.02 0.02) = 0.000% T QG2 THR 46 - HA SER 13 20.18 +/- 1.08 0.002% * 0.5895% (0.61 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA THR 46 14.57 +/- 0.42 0.011% * 0.0814% (0.84 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HA SER 37 15.72 +/- 0.74 0.008% * 0.0946% (0.97 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HA THR 46 15.41 +/- 0.44 0.008% * 0.0630% (0.65 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HA SER 13 15.22 +/- 1.31 0.010% * 0.0381% (0.39 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA SER 37 12.96 +/- 0.79 0.025% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA SER 13 16.95 +/- 1.09 0.005% * 0.0492% (0.51 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HA THR 46 18.38 +/- 0.55 0.003% * 0.0669% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA THR 46 17.08 +/- 0.48 0.004% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HA SER 13 20.92 +/- 1.20 0.001% * 0.0405% (0.42 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA SER 13 18.84 +/- 1.94 0.003% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 466 (4.42, 3.44, 70.99 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 34.5: * O T HA THR 46 - HB THR 46 2.54 +/- 0.13 99.967% * 98.0777% (1.00 10.00 3.00 34.52) = 100.000% kept HA PRO 58 - HB THR 46 10.67 +/- 0.79 0.019% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB THR 46 13.89 +/- 0.81 0.004% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB THR 46 12.57 +/- 0.27 0.007% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% T HA SER 37 - HB THR 46 25.29 +/- 0.46 0.000% * 0.9721% (0.99 10.00 0.02 0.02) = 0.000% T HA SER 13 - HB THR 46 24.40 +/- 1.09 0.000% * 0.6345% (0.65 10.00 0.02 0.02) = 0.000% HA GLU- 15 - HB THR 46 18.17 +/- 0.69 0.001% * 0.0634% (0.65 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB THR 46 18.95 +/- 0.26 0.001% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 467 (3.44, 3.44, 70.99 ppm): 1 diagonal assignment: * HB THR 46 - HB THR 46 (1.00) kept Peak 468 (0.75, 3.44, 70.99 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 34.5: * O T QG2 THR 46 - HB THR 46 2.17 +/- 0.01 99.912% * 99.5878% (1.00 10.00 3.00 34.52) = 100.000% kept QG2 VAL 18 - HB THR 46 7.42 +/- 0.65 0.072% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HB THR 46 9.88 +/- 0.38 0.012% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HB THR 46 12.89 +/- 0.58 0.002% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HB THR 46 14.62 +/- 0.47 0.001% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HB THR 46 18.05 +/- 0.68 0.000% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 31 - HB THR 46 16.18 +/- 0.58 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 469 (4.42, 0.75, 18.88 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 34.5: * O T HA THR 46 - QG2 THR 46 3.21 +/- 0.06 99.759% * 98.0777% (1.00 10.00 3.00 34.52) = 100.000% kept HA PRO 58 - QG2 THR 46 10.11 +/- 0.92 0.131% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HA GLN 17 - QG2 THR 46 11.91 +/- 0.48 0.040% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 42 - QG2 THR 46 11.42 +/- 0.61 0.053% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% T HA SER 37 - QG2 THR 46 21.36 +/- 0.72 0.001% * 0.9721% (0.99 10.00 0.02 0.02) = 0.000% T HA SER 13 - QG2 THR 46 20.18 +/- 1.08 0.002% * 0.6345% (0.65 10.00 0.02 0.02) = 0.000% HA GLU- 15 - QG2 THR 46 15.21 +/- 0.50 0.009% * 0.0634% (0.65 1.00 0.02 0.02) = 0.000% HA LEU 40 - QG2 THR 46 16.63 +/- 0.59 0.005% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 470 (3.44, 0.75, 18.88 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 34.5: * O T HB THR 46 - QG2 THR 46 2.17 +/- 0.01 99.997% * 99.8459% (1.00 10.00 3.00 34.52) = 100.000% kept HA LYS+ 112 - QG2 THR 46 13.20 +/- 1.12 0.002% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - QG2 THR 46 17.17 +/- 0.81 0.000% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 471 (0.75, 0.75, 18.88 ppm): 1 diagonal assignment: * QG2 THR 46 - QG2 THR 46 (1.00) kept Peak 472 (4.56, 4.56, 52.00 ppm): 1 diagonal assignment: * HA ALA 47 - HA ALA 47 (1.00) kept Peak 473 (0.37, 4.56, 52.00 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 2.0, residual support = 9.98: * O T QB ALA 47 - HA ALA 47 2.13 +/- 0.01 99.997% * 99.0048% (0.95 10.00 2.00 9.98) = 100.000% kept T QG1 VAL 42 - HA ALA 47 13.16 +/- 0.44 0.002% * 0.9079% (0.87 10.00 0.02 0.02) = 0.000% QB ALA 64 - HA ALA 47 14.58 +/- 0.43 0.001% * 0.0323% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HA ALA 47 16.38 +/- 0.65 0.001% * 0.0551% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 474 (4.56, 0.37, 21.60 ppm): 12 chemical-shift based assignments, quality = 0.931, support = 2.05, residual support = 9.99: * O T HA ALA 47 - QB ALA 47 2.13 +/- 0.01 73.205% * 91.2042% (0.95 10.00 2.00 9.98) = 97.052% kept HA CYS 50 - QB ALA 47 2.78 +/- 0.63 26.092% * 7.7722% (0.42 1.00 3.80 10.35) = 2.948% kept HA TRP 49 - QB ALA 47 4.69 +/- 0.06 0.658% * 0.0254% (0.26 1.00 0.02 15.39) = 0.000% HA VAL 108 - QG1 VAL 42 8.60 +/- 0.30 0.018% * 0.0685% (0.71 1.00 0.02 0.02) = 0.000% T HA ALA 47 - QG1 VAL 42 13.16 +/- 0.44 0.001% * 0.6986% (0.72 10.00 0.02 0.02) = 0.000% HA VAL 108 - QB ALA 47 9.76 +/- 0.32 0.008% * 0.0894% (0.93 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QB ALA 47 9.31 +/- 0.48 0.011% * 0.0375% (0.39 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QG1 VAL 42 12.08 +/- 0.35 0.002% * 0.0287% (0.30 1.00 0.02 0.02) = 0.000% HA CYS 21 - QG1 VAL 42 11.53 +/- 0.47 0.003% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HA CYS 50 - QG1 VAL 42 14.03 +/- 1.12 0.001% * 0.0313% (0.32 1.00 0.02 0.02) = 0.000% HA CYS 21 - QB ALA 47 13.58 +/- 0.46 0.001% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% HA TRP 49 - QG1 VAL 42 17.25 +/- 0.53 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 475 (0.37, 0.37, 21.60 ppm): 2 diagonal assignments: * QB ALA 47 - QB ALA 47 (0.89) kept QG1 VAL 42 - QG1 VAL 42 (0.63) kept Peak 476 (3.99, 3.99, 61.71 ppm): 3 diagonal assignments: * HA SER 48 - HA SER 48 (1.00) kept HB2 SER 82 - HB2 SER 82 (0.35) kept HA VAL 70 - HA VAL 70 (0.06) kept Peak 477 (3.94, 3.99, 61.71 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 1.91, residual support = 9.75: * O T QB SER 48 - HA SER 48 2.32 +/- 0.07 99.003% * 95.8490% (1.00 10.00 1.91 9.75) = 99.998% kept T QB SER 85 - HB2 SER 82 5.14 +/- 0.15 0.847% * 0.2672% (0.27 10.00 0.02 2.00) = 0.002% HA2 GLY 51 - HA SER 48 8.27 +/- 0.78 0.061% * 0.0899% (0.90 1.00 0.02 0.02) = 0.000% T QB SER 85 - HA SER 48 13.43 +/- 0.91 0.003% * 0.6077% (0.61 10.00 0.02 0.02) = 0.000% T QB SER 48 - HB2 SER 82 13.34 +/- 0.81 0.003% * 0.4405% (0.44 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA VAL 70 9.04 +/- 1.47 0.056% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HB THR 94 - HA SER 48 13.34 +/- 0.46 0.003% * 0.0982% (0.98 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA VAL 70 10.45 +/- 0.62 0.013% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% T QB SER 117 - HA VAL 70 17.20 +/- 0.50 0.001% * 0.1477% (0.15 10.00 0.02 0.02) = 0.000% T QB SER 117 - HA SER 48 22.27 +/- 0.84 0.000% * 0.6482% (0.65 10.00 0.02 0.02) = 0.000% T HA2 GLY 16 - HA SER 48 23.75 +/- 0.88 0.000% * 0.6077% (0.61 10.00 0.02 0.02) = 0.000% HB THR 94 - HB2 SER 82 16.59 +/- 1.09 0.001% * 0.0432% (0.43 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA VAL 70 14.81 +/- 0.59 0.002% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA VAL 70 15.03 +/- 0.47 0.001% * 0.0211% (0.21 1.00 0.02 0.02) = 0.000% T QB SER 48 - HA VAL 70 23.96 +/- 0.49 0.000% * 0.2283% (0.23 10.00 0.02 0.02) = 0.000% HA PHE 60 - HA VAL 70 11.95 +/- 0.35 0.005% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HA PHE 60 - HA SER 48 16.18 +/- 1.05 0.001% * 0.0155% (0.15 1.00 0.02 0.02) = 0.000% T QB SER 117 - HB2 SER 82 28.41 +/- 0.89 0.000% * 0.2850% (0.28 10.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA SER 48 21.82 +/- 0.75 0.000% * 0.0527% (0.53 1.00 0.02 0.02) = 0.000% HB THR 94 - HA VAL 70 19.13 +/- 0.35 0.000% * 0.0224% (0.22 1.00 0.02 0.02) = 0.000% T QB SER 85 - HA VAL 70 26.45 +/- 0.40 0.000% * 0.1385% (0.14 10.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 SER 82 23.13 +/- 0.68 0.000% * 0.0395% (0.39 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA SER 48 27.04 +/- 0.96 0.000% * 0.0925% (0.92 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA SER 48 28.30 +/- 0.81 0.000% * 0.0948% (0.95 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 SER 82 28.40 +/- 0.93 0.000% * 0.0267% (0.27 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HA VAL 70 27.23 +/- 0.35 0.000% * 0.0205% (0.20 1.00 0.02 0.02) = 0.000% HA PHE 60 - HB2 SER 82 23.33 +/- 0.74 0.000% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 SER 82 28.74 +/- 0.79 0.000% * 0.0232% (0.23 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 SER 82 33.16 +/- 0.92 0.000% * 0.0417% (0.42 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB2 SER 82 33.87 +/- 0.74 0.000% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 478 (3.99, 3.94, 63.31 ppm): 1 diagonal assignment: QB SER 85 - QB SER 85 (0.03) kept Reference assignment not found: HA SER 48 - QB SER 48 Peak 479 (3.94, 3.94, 63.31 ppm): 3 diagonal assignments: * QB SER 48 - QB SER 48 (1.00) kept QB SER 117 - QB SER 117 (0.17) kept QB SER 85 - QB SER 85 (0.15) kept Peak 480 (4.58, 4.58, 54.06 ppm): 2 diagonal assignments: * HA TRP 49 - HA TRP 49 (1.00) kept HA CYS 50 - HA CYS 50 (0.89) kept Peak 481 (3.69, 4.58, 54.06 ppm): 12 chemical-shift based assignments, quality = 0.999, support = 4.09, residual support = 75.3: * O T HB2 TRP 49 - HA TRP 49 2.61 +/- 0.11 97.886% * 50.9151% (1.00 10.00 4.11 76.75) = 98.042% kept T HB2 TRP 49 - HA CYS 50 5.02 +/- 0.29 2.074% * 47.9899% (0.94 10.00 3.07 2.34) = 1.958% kept T HA2 GLY 109 - HA CYS 50 12.24 +/- 1.54 0.013% * 0.3843% (0.75 10.00 0.02 0.02) = 0.000% T HA2 GLY 109 - HA TRP 49 16.73 +/- 1.46 0.002% * 0.4077% (0.80 10.00 0.02 0.02) = 0.000% HA ALA 84 - HA CYS 50 13.18 +/- 0.61 0.006% * 0.0454% (0.89 1.00 0.02 0.02) = 0.000% HA ALA 84 - HA TRP 49 14.25 +/- 0.35 0.004% * 0.0482% (0.95 1.00 0.02 0.02) = 0.000% HA VAL 75 - HA CYS 50 12.66 +/- 1.06 0.010% * 0.0065% (0.13 1.00 0.02 0.02) = 0.000% HA ILE 119 - HA CYS 50 19.78 +/- 0.90 0.001% * 0.0476% (0.93 1.00 0.02 0.02) = 0.000% HA VAL 75 - HA TRP 49 14.53 +/- 0.36 0.003% * 0.0069% (0.14 1.00 0.02 0.02) = 0.000% HA THR 118 - HA CYS 50 20.76 +/- 0.66 0.000% * 0.0476% (0.93 1.00 0.02 0.02) = 0.000% HA ILE 119 - HA TRP 49 23.90 +/- 0.27 0.000% * 0.0505% (0.99 1.00 0.02 0.02) = 0.000% HA THR 118 - HA TRP 49 25.27 +/- 0.33 0.000% * 0.0505% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 482 (3.15, 4.58, 54.06 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 4.11, residual support = 76.7: * O T HB3 TRP 49 - HA TRP 49 2.29 +/- 0.06 99.698% * 98.8838% (0.84 10.00 4.11 76.75) = 99.997% kept T HB3 TRP 49 - HA CYS 50 6.07 +/- 0.20 0.299% * 0.9320% (0.79 10.00 0.02 2.34) = 0.003% HB3 PHE 59 - HA CYS 50 13.46 +/- 0.89 0.003% * 0.0893% (0.75 1.00 0.02 0.02) = 0.000% HB3 PHE 59 - HA TRP 49 17.49 +/- 0.34 0.001% * 0.0948% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 483 (4.58, 3.69, 29.61 ppm): 7 chemical-shift based assignments, quality = 0.999, support = 4.09, residual support = 75.3: * O T HA TRP 49 - HB2 TRP 49 2.61 +/- 0.11 97.716% * 51.0809% (1.00 10.00 4.11 76.75) = 98.035% kept T HA CYS 50 - HB2 TRP 49 5.02 +/- 0.29 2.070% * 48.3205% (0.95 10.00 3.07 2.34) = 1.965% kept HA ALA 47 - HB2 TRP 49 7.39 +/- 0.26 0.208% * 0.0142% (0.28 1.00 0.02 15.39) = 0.000% T HA1 GLY 109 - HB2 TRP 49 14.51 +/- 0.94 0.004% * 0.4930% (0.97 10.00 0.02 0.02) = 0.000% HA CYS 21 - HB2 TRP 49 20.73 +/- 0.68 0.000% * 0.0483% (0.95 1.00 0.02 0.02) = 0.000% HA VAL 108 - HB2 TRP 49 16.29 +/- 0.61 0.002% * 0.0101% (0.20 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - HB2 TRP 49 31.37 +/- 0.44 0.000% * 0.0330% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 484 (3.69, 3.69, 29.61 ppm): 1 diagonal assignment: * HB2 TRP 49 - HB2 TRP 49 (1.00) kept Peak 485 (3.15, 3.69, 29.61 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 3.0, residual support = 76.7: * O T HB3 TRP 49 - HB2 TRP 49 1.75 +/- 0.00 100.000% * 99.9042% (0.84 10.00 3.00 76.75) = 100.000% kept HB3 PHE 59 - HB2 TRP 49 17.94 +/- 0.90 0.000% * 0.0958% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 486 (4.58, 3.15, 29.61 ppm): 7 chemical-shift based assignments, quality = 0.835, support = 4.11, residual support = 76.7: * O T HA TRP 49 - HB3 TRP 49 2.29 +/- 0.06 99.596% * 98.7661% (0.84 10.00 4.11 76.75) = 99.997% kept T HA CYS 50 - HB3 TRP 49 6.07 +/- 0.20 0.299% * 0.9343% (0.79 10.00 0.02 2.34) = 0.003% HA ALA 47 - HB3 TRP 49 7.27 +/- 0.30 0.103% * 0.0275% (0.23 1.00 0.02 15.39) = 0.000% HA1 GLY 109 - HB3 TRP 49 15.78 +/- 0.80 0.001% * 0.0953% (0.81 1.00 0.02 0.02) = 0.000% HA CYS 21 - HB3 TRP 49 20.24 +/- 0.84 0.000% * 0.0934% (0.79 1.00 0.02 0.02) = 0.000% HA VAL 108 - HB3 TRP 49 17.34 +/- 0.45 0.001% * 0.0195% (0.17 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - HB3 TRP 49 31.94 +/- 0.41 0.000% * 0.0639% (0.54 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 487 (3.69, 3.15, 29.61 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 3.0, residual support = 76.7: * O T HB2 TRP 49 - HB3 TRP 49 1.75 +/- 0.00 99.999% * 99.6151% (0.84 10.00 3.00 76.75) = 100.000% kept HA ALA 84 - HB3 TRP 49 13.79 +/- 0.69 0.000% * 0.0942% (0.79 1.00 0.02 0.02) = 0.000% HA2 GLY 109 - HB3 TRP 49 17.11 +/- 1.20 0.000% * 0.0798% (0.67 1.00 0.02 0.02) = 0.000% HA VAL 75 - HB3 TRP 49 15.45 +/- 0.55 0.000% * 0.0135% (0.11 1.00 0.02 0.02) = 0.000% HA ILE 119 - HB3 TRP 49 25.36 +/- 0.42 0.000% * 0.0987% (0.83 1.00 0.02 0.02) = 0.000% HA THR 118 - HB3 TRP 49 26.46 +/- 0.36 0.000% * 0.0987% (0.83 1.00 0.02 0.02) = 0.000% Distance limit 2.45 A violated in 0 structures by 0.00 A, kept. Peak 488 (3.15, 3.15, 29.61 ppm): 1 diagonal assignment: * HB3 TRP 49 - HB3 TRP 49 (0.70) kept Peak 489 (4.58, 4.58, 54.04 ppm): 2 diagonal assignments: * HA CYS 50 - HA CYS 50 (1.00) kept HA TRP 49 - HA TRP 49 (0.89) kept Peak 490 (2.80, 4.58, 54.04 ppm): 10 chemical-shift based assignments, quality = 0.999, support = 1.49, residual support = 6.62: * O T QB CYS 50 - HA CYS 50 2.30 +/- 0.16 98.684% * 43.6418% (1.00 10.00 1.47 6.69) = 98.431% kept T QB CYS 50 - HA TRP 49 4.86 +/- 0.26 1.224% * 56.0715% (0.94 10.00 3.13 2.34) = 1.569% kept QE LYS+ 74 - HA CYS 50 10.38 +/- 1.96 0.018% * 0.0594% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HA TRP 49 8.55 +/- 0.70 0.049% * 0.0191% (0.32 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HA CYS 50 9.69 +/- 0.59 0.019% * 0.0203% (0.34 1.00 0.02 0.02) = 0.000% QE LYS+ 74 - HA TRP 49 12.88 +/- 1.31 0.004% * 0.0559% (0.94 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HA CYS 50 17.83 +/- 1.75 0.000% * 0.0203% (0.34 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HA TRP 49 20.72 +/- 0.98 0.000% * 0.0191% (0.32 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HA CYS 50 29.12 +/- 1.45 0.000% * 0.0476% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HA TRP 49 32.19 +/- 0.62 0.000% * 0.0449% (0.75 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 491 (4.58, 2.80, 44.93 ppm): 7 chemical-shift based assignments, quality = 0.997, support = 1.49, residual support = 6.61: * O T HA CYS 50 - QB CYS 50 2.30 +/- 0.16 95.669% * 42.6370% (1.00 10.00 1.47 6.69) = 98.271% kept T HA TRP 49 - QB CYS 50 4.86 +/- 0.26 1.179% * 54.9787% (0.95 10.00 3.13 2.34) = 1.561% kept HA ALA 47 - QB CYS 50 4.45 +/- 0.58 3.116% * 2.2339% (0.45 1.00 1.71 10.35) = 0.168% HA1 GLY 109 - QB CYS 50 10.44 +/- 1.74 0.022% * 0.0580% (1.00 1.00 0.02 0.02) = 0.000% HA VAL 108 - QB CYS 50 10.83 +/- 1.25 0.013% * 0.0198% (0.34 1.00 0.02 0.02) = 0.000% HA CYS 21 - QB CYS 50 14.68 +/- 0.60 0.001% * 0.0465% (0.80 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - QB CYS 50 23.51 +/- 0.67 0.000% * 0.0261% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 492 (2.80, 2.80, 44.93 ppm): 1 diagonal assignment: * QB CYS 50 - QB CYS 50 (1.00) kept Peak 493 (4.51, 3.98, 51.93 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 7.18, residual support = 205.7: * O T HA PRO 52 - HD2 PRO 52 3.98 +/- 0.00 88.844% * 99.8323% (1.00 10.00 7.18 205.76) = 99.996% kept HA ALA 91 - HD2 PRO 52 7.19 +/- 2.19 10.934% * 0.0308% (0.31 1.00 0.02 0.02) = 0.004% HA LYS+ 111 - HD2 PRO 52 11.64 +/- 1.03 0.178% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 107 - HD2 PRO 52 14.54 +/- 0.73 0.040% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% HA TRP 27 - HD2 PRO 52 21.92 +/- 0.75 0.003% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.21 A, kept. Peak 494 (2.63, 3.98, 51.93 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.64, residual support = 205.8: * O T HB2 PRO 52 - HD2 PRO 52 4.01 +/- 0.07 99.972% * 99.5699% (1.00 10.00 6.64 205.76) = 100.000% kept T HG2 MET 96 - HD2 PRO 52 18.40 +/- 0.54 0.011% * 0.3737% (0.38 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - HD2 PRO 52 17.15 +/- 0.45 0.017% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 495 (1.84, 3.98, 51.93 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.74, residual support = 205.7: * O T HB3 PRO 52 - HD2 PRO 52 3.88 +/- 0.07 85.159% * 98.1836% (1.00 10.00 6.74 205.76) = 99.994% kept HG2 PRO 93 - HD2 PRO 52 6.15 +/- 1.07 9.814% * 0.0303% (0.31 1.00 0.02 0.66) = 0.004% HG2 ARG+ 54 - HD2 PRO 52 6.68 +/- 0.65 4.220% * 0.0368% (0.38 1.00 0.02 0.02) = 0.002% HB3 GLN 90 - HD2 PRO 52 9.73 +/- 1.88 0.770% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HD2 PRO 52 16.13 +/- 0.59 0.017% * 0.1515% (0.15 10.00 0.02 0.02) = 0.000% T HG LEU 123 - HD2 PRO 52 23.46 +/- 0.72 0.002% * 0.9818% (1.00 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 PRO 52 19.63 +/- 0.54 0.005% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HD2 PRO 52 25.40 +/- 0.69 0.001% * 0.2448% (0.25 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 PRO 52 22.52 +/- 0.79 0.002% * 0.0881% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD2 PRO 52 22.80 +/- 0.59 0.002% * 0.0750% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 PRO 52 20.76 +/- 0.76 0.004% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD2 PRO 52 23.81 +/- 0.62 0.002% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HD2 PRO 52 27.81 +/- 0.56 0.001% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD2 PRO 52 25.33 +/- 0.44 0.001% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.03 A, kept. Peak 496 (2.32, 3.98, 51.93 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 6.58, residual support = 205.8: * O T HG2 PRO 52 - HD2 PRO 52 2.61 +/- 0.28 99.502% * 99.6094% (1.00 10.00 6.58 205.76) = 100.000% kept HG2 MET 92 - HD2 PRO 52 6.82 +/- 1.03 0.478% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HD2 PRO 52 12.72 +/- 0.85 0.009% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HD2 PRO 52 13.71 +/- 0.75 0.006% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HD2 PRO 52 13.79 +/- 0.35 0.005% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HD2 PRO 52 27.47 +/- 0.92 0.000% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HD2 PRO 52 34.16 +/- 0.83 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 497 (2.08, 3.98, 51.93 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.58, residual support = 205.8: * O T HG3 PRO 52 - HD2 PRO 52 2.55 +/- 0.28 99.177% * 98.5427% (1.00 10.00 6.58 205.76) = 100.000% kept HB2 PRO 93 - HD2 PRO 52 5.87 +/- 0.48 0.810% * 0.0304% (0.31 1.00 0.02 0.66) = 0.000% T HG2 PRO 58 - HD2 PRO 52 11.91 +/- 0.27 0.012% * 0.9854% (1.00 10.00 0.02 0.02) = 0.000% T QB GLN 32 - HD2 PRO 52 26.79 +/- 0.73 0.000% * 0.1950% (0.20 10.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HD2 PRO 52 28.26 +/- 1.83 0.000% * 0.0977% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 24 - HD2 PRO 52 21.05 +/- 1.07 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HD2 PRO 52 27.89 +/- 1.09 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HD2 PRO 52 37.63 +/- 2.28 0.000% * 0.0966% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 498 (3.98, 3.98, 51.93 ppm): 1 diagonal assignment: * HD2 PRO 52 - HD2 PRO 52 (1.00) kept Peak 499 (4.51, 4.51, 65.44 ppm): 1 diagonal assignment: * HA PRO 52 - HA PRO 52 (1.00) kept Peak 500 (2.63, 4.51, 65.44 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.15, residual support = 205.8: * O T HB2 PRO 52 - HA PRO 52 2.37 +/- 0.15 99.998% * 99.5699% (1.00 10.00 5.15 205.76) = 100.000% kept T HG2 MET 96 - HA PRO 52 19.19 +/- 0.56 0.000% * 0.3737% (0.38 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - HA PRO 52 15.32 +/- 0.66 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 501 (1.84, 4.51, 65.44 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.13, residual support = 205.8: * O T HB3 PRO 52 - HA PRO 52 2.67 +/- 0.15 98.147% * 99.2796% (1.00 10.00 6.13 205.76) = 99.999% kept HG2 ARG+ 54 - HA PRO 52 6.17 +/- 0.70 0.993% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA PRO 52 6.01 +/- 0.40 0.846% * 0.0306% (0.31 1.00 0.02 0.66) = 0.000% HB3 GLN 90 - HA PRO 52 13.21 +/- 2.16 0.010% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HA PRO 52 19.39 +/- 0.48 0.001% * 0.1532% (0.15 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA PRO 52 18.34 +/- 0.58 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA PRO 52 21.42 +/- 0.77 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA PRO 52 23.02 +/- 0.69 0.000% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA PRO 52 19.89 +/- 0.54 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA PRO 52 23.62 +/- 0.55 0.000% * 0.0759% (0.76 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA PRO 52 24.09 +/- 0.51 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA PRO 52 26.89 +/- 0.55 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA PRO 52 26.45 +/- 0.53 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA PRO 52 25.40 +/- 0.35 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 502 (2.32, 4.51, 65.44 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 205.8: * O T HG2 PRO 52 - HA PRO 52 3.92 +/- 0.05 98.484% * 99.6094% (1.00 10.00 5.98 205.76) = 99.999% kept HG2 MET 92 - HA PRO 52 9.17 +/- 1.28 1.126% * 0.0644% (0.65 1.00 0.02 0.02) = 0.001% QG GLU- 114 - HA PRO 52 11.10 +/- 0.74 0.206% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HA PRO 52 11.49 +/- 0.54 0.166% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA PRO 52 16.71 +/- 0.61 0.017% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA PRO 52 30.32 +/- 0.75 0.000% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA PRO 52 35.26 +/- 0.77 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.39 A, kept. Peak 503 (2.08, 4.51, 65.44 ppm): 8 chemical-shift based assignments, quality = 0.992, support = 0.0198, residual support = 204.0: * O T HG3 PRO 52 - HA PRO 52 3.93 +/- 0.05 91.740% * 43.4641% (1.00 10.00 0.02 205.76) = 99.156% kept T HG2 PRO 58 - HA PRO 52 9.35 +/- 0.51 0.542% * 43.4641% (1.00 10.00 0.02 0.02) = 0.586% HB2 PRO 93 - HA PRO 52 6.47 +/- 1.10 7.714% * 1.3415% (0.31 1.00 0.02 0.66) = 0.257% HB2 GLU- 14 - HA PRO 52 28.92 +/- 1.93 0.001% * 4.3079% (0.99 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA PRO 52 27.24 +/- 1.16 0.001% * 1.6313% (0.38 1.00 0.02 0.02) = 0.000% HB VAL 24 - HA PRO 52 23.91 +/- 0.96 0.002% * 0.6706% (0.15 1.00 0.02 0.02) = 0.000% QB GLN 32 - HA PRO 52 28.24 +/- 0.61 0.001% * 0.8601% (0.20 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HA PRO 52 38.16 +/- 2.00 0.000% * 4.2603% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 20 structures by 0.85 A, eliminated. Peak unassigned. Peak 504 (3.98, 4.51, 65.44 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 0.02, residual support = 205.7: * O T HD2 PRO 52 - HA PRO 52 3.98 +/- 0.00 99.751% * 65.1229% (1.00 10.00 0.02 205.76) = 99.983% kept HA SER 48 - HA PRO 52 11.22 +/- 0.59 0.211% * 4.7289% (0.73 1.00 0.02 0.02) = 0.015% HA ALA 88 - HA PRO 52 18.96 +/- 1.58 0.010% * 6.0116% (0.92 1.00 0.02 0.02) = 0.001% QB SER 85 - HA PRO 52 20.22 +/- 0.99 0.006% * 3.1699% (0.49 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA PRO 52 20.89 +/- 0.45 0.005% * 3.6870% (0.57 1.00 0.02 0.02) = 0.000% HA VAL 18 - HA PRO 52 19.67 +/- 0.81 0.007% * 1.8107% (0.28 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA PRO 52 20.91 +/- 0.60 0.005% * 1.2888% (0.20 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA PRO 52 24.77 +/- 0.92 0.002% * 3.1699% (0.49 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HA PRO 52 24.21 +/- 0.90 0.002% * 2.2214% (0.34 1.00 0.02 0.02) = 0.000% HA GLN 32 - HA PRO 52 30.95 +/- 0.75 0.000% * 6.1604% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HA PRO 52 30.17 +/- 0.63 0.001% * 1.6239% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA PRO 52 31.59 +/- 0.47 0.000% * 1.0048% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 20 structures by 0.81 A, eliminated. Peak unassigned. Peak 505 (4.51, 2.63, 32.81 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.15, residual support = 205.8: * O T HA PRO 52 - HB2 PRO 52 2.37 +/- 0.15 99.758% * 99.4915% (1.00 10.00 5.15 205.76) = 100.000% kept HA LYS+ 111 - HB2 PRO 52 8.35 +/- 0.96 0.066% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB2 PRO 52 9.34 +/- 2.22 0.129% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HA VAL 107 - HG2 MET 96 9.12 +/- 0.66 0.035% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% T HA PRO 52 - HG2 MET 96 19.19 +/- 0.56 0.000% * 0.2923% (0.29 10.00 0.02 0.02) = 0.000% HA VAL 107 - HB2 PRO 52 12.68 +/- 0.67 0.005% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA TRP 27 - HG2 MET 96 13.57 +/- 1.03 0.004% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA LYS+ 111 - HG2 MET 96 15.90 +/- 0.79 0.001% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% HA ALA 91 - HG2 MET 96 15.69 +/- 0.52 0.001% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% HA TRP 27 - HB2 PRO 52 23.92 +/- 1.05 0.000% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 506 (2.63, 2.63, 32.81 ppm): 2 diagonal assignments: * HB2 PRO 52 - HB2 PRO 52 (1.00) kept HG2 MET 96 - HG2 MET 96 (0.11) kept Peak 507 (1.84, 2.63, 32.81 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 6.17, residual support = 205.8: * O T HB3 PRO 52 - HB2 PRO 52 1.75 +/- 0.00 99.005% * 98.7825% (1.00 10.00 6.17 205.76) = 100.000% kept HG12 ILE 103 - HG2 MET 96 4.42 +/- 0.55 0.565% * 0.0260% (0.26 1.00 0.02 9.30) = 0.000% HG2 PRO 93 - HB2 PRO 52 4.92 +/- 0.75 0.335% * 0.0305% (0.31 1.00 0.02 0.66) = 0.000% HB ILE 103 - HG2 MET 96 6.22 +/- 0.45 0.055% * 0.0119% (0.12 1.00 0.02 9.30) = 0.000% HG2 ARG+ 54 - HB2 PRO 52 8.20 +/- 0.64 0.011% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HB VAL 41 - HG2 MET 96 8.52 +/- 1.53 0.014% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 MET 96 8.66 +/- 0.50 0.007% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 PRO 52 12.08 +/- 2.46 0.002% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HG2 MET 96 17.16 +/- 0.86 0.000% * 0.2902% (0.29 10.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 MET 96 9.60 +/- 0.38 0.004% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HB2 PRO 52 19.05 +/- 0.99 0.000% * 0.1524% (0.15 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG2 MET 96 15.18 +/- 0.50 0.000% * 0.0164% (0.17 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG2 MET 96 13.82 +/- 0.49 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB2 PRO 52 18.99 +/- 0.78 0.000% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 MET 96 19.18 +/- 0.87 0.000% * 0.0448% (0.05 10.00 0.02 0.02) = 0.000% HG LEU 123 - HB2 PRO 52 21.92 +/- 0.99 0.000% * 0.0988% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 MET 96 18.18 +/- 0.76 0.000% * 0.0290% (0.29 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 PRO 52 22.10 +/- 1.16 0.000% * 0.0886% (0.90 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 MET 96 14.88 +/- 0.97 0.000% * 0.0072% (0.07 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 PRO 52 19.31 +/- 0.80 0.000% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB2 PRO 52 23.39 +/- 0.93 0.000% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB2 PRO 52 23.04 +/- 0.93 0.000% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 MET 96 20.12 +/- 1.35 0.000% * 0.0130% (0.13 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 MET 96 18.74 +/- 0.71 0.000% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 MET 96 21.13 +/- 0.77 0.000% * 0.0109% (0.11 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 PRO 52 27.64 +/- 1.02 0.000% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 PRO 52 26.57 +/- 0.95 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 PRO 52 24.68 +/- 0.69 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 508 (2.32, 2.63, 32.81 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.09, residual support = 205.8: * O T HG2 PRO 52 - HB2 PRO 52 2.67 +/- 0.30 98.772% * 99.2053% (1.00 10.00 6.09 205.76) = 99.999% kept HG2 MET 92 - HB2 PRO 52 7.48 +/- 1.48 1.145% * 0.0642% (0.65 1.00 0.02 0.02) = 0.001% QG GLU- 114 - HB2 PRO 52 10.44 +/- 0.75 0.036% * 0.0720% (0.73 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG2 MET 96 10.96 +/- 0.82 0.026% * 0.0212% (0.21 1.00 0.02 0.02) = 0.000% T HG2 PRO 52 - HG2 MET 96 17.66 +/- 0.84 0.002% * 0.2914% (0.29 10.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HB2 PRO 52 16.90 +/- 1.07 0.002% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB2 PRO 52 12.90 +/- 0.60 0.010% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG2 MET 96 15.35 +/- 0.81 0.003% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 MET 96 17.02 +/- 1.62 0.002% * 0.0233% (0.24 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 MET 96 20.17 +/- 1.17 0.001% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HG2 MET 96 20.09 +/- 0.87 0.001% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HB2 PRO 52 30.01 +/- 1.26 0.000% * 0.0938% (0.95 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HG2 MET 96 18.86 +/- 0.69 0.001% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HB2 PRO 52 35.22 +/- 1.06 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 509 (2.08, 2.63, 32.81 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 6.09, residual support = 205.8: * O T HG3 PRO 52 - HB2 PRO 52 2.57 +/- 0.32 97.881% * 98.0617% (1.00 10.00 6.09 205.76) = 99.999% kept HB2 PRO 93 - HB2 PRO 52 6.10 +/- 1.49 2.078% * 0.0303% (0.31 1.00 0.02 0.66) = 0.001% T HG2 PRO 58 - HB2 PRO 52 10.70 +/- 0.65 0.024% * 0.9806% (1.00 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HG2 MET 96 17.57 +/- 1.19 0.002% * 0.2881% (0.29 10.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HG2 MET 96 18.32 +/- 0.57 0.001% * 0.2881% (0.29 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG2 MET 96 13.29 +/- 0.46 0.006% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% QB GLN 32 - HG2 MET 96 15.20 +/- 1.11 0.003% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HB VAL 24 - HG2 MET 96 14.72 +/- 1.06 0.004% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HG2 MET 96 23.48 +/- 1.17 0.000% * 0.0286% (0.29 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HG2 MET 96 20.39 +/- 0.82 0.000% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HB2 PRO 52 29.89 +/- 1.94 0.000% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 24 - HB2 PRO 52 23.42 +/- 1.38 0.000% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HB2 PRO 52 28.03 +/- 1.06 0.000% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HG2 MET 96 30.58 +/- 2.89 0.000% * 0.0282% (0.29 1.00 0.02 0.02) = 0.000% QB GLN 32 - HB2 PRO 52 28.10 +/- 1.08 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HB2 PRO 52 39.06 +/- 2.25 0.000% * 0.0961% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 510 (3.98, 2.63, 32.81 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 6.64, residual support = 205.8: * O T HD2 PRO 52 - HB2 PRO 52 4.01 +/- 0.07 99.606% * 99.0230% (1.00 10.00 6.64 205.76) = 100.000% kept HA SER 48 - HB2 PRO 52 11.78 +/- 0.44 0.159% * 0.0719% (0.73 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HG2 MET 96 18.40 +/- 0.54 0.011% * 0.2909% (0.29 10.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 PRO 52 17.76 +/- 2.10 0.017% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% HA GLN 32 - HG2 MET 96 15.27 +/- 1.22 0.037% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 PRO 52 19.44 +/- 1.56 0.009% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG2 MET 96 14.63 +/- 0.60 0.043% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG2 MET 96 18.63 +/- 0.54 0.010% * 0.0269% (0.27 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 PRO 52 22.00 +/- 0.81 0.004% * 0.0561% (0.57 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 PRO 52 20.37 +/- 1.02 0.006% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% QB SER 85 - HG2 MET 96 18.40 +/- 0.79 0.011% * 0.0142% (0.14 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HG2 MET 96 19.03 +/- 0.40 0.009% * 0.0165% (0.17 1.00 0.02 0.02) = 0.000% HA SER 48 - HG2 MET 96 20.01 +/- 0.45 0.007% * 0.0211% (0.21 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HG2 MET 96 17.28 +/- 1.22 0.017% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG2 MET 96 19.01 +/- 1.56 0.010% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB2 PRO 52 21.23 +/- 0.82 0.005% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 MET 96 20.32 +/- 0.89 0.006% * 0.0142% (0.14 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 PRO 52 23.60 +/- 1.61 0.003% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG2 MET 96 17.71 +/- 0.52 0.014% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 PRO 52 25.78 +/- 1.01 0.001% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 MET 96 17.49 +/- 0.97 0.015% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HA GLN 32 - HB2 PRO 52 30.69 +/- 1.25 0.001% * 0.0937% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HB2 PRO 52 30.06 +/- 1.12 0.001% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB2 PRO 52 31.63 +/- 1.00 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 511 (4.51, 1.84, 32.81 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.13, residual support = 205.8: * O T HA PRO 52 - HB3 PRO 52 2.67 +/- 0.15 99.564% * 99.6990% (1.00 10.00 6.13 205.76) = 100.000% kept HA LYS+ 111 - HB3 PRO 52 8.03 +/- 1.12 0.227% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB3 PRO 52 8.90 +/- 1.98 0.175% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB3 PRO 52 11.76 +/- 0.97 0.017% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% T HA PRO 52 - QB LYS+ 81 19.39 +/- 0.48 0.001% * 0.1144% (0.11 10.00 0.02 0.02) = 0.000% HA ALA 91 - QB LYS+ 81 12.63 +/- 1.17 0.011% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HA TRP 27 - QB LYS+ 81 14.48 +/- 0.45 0.004% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HA TRP 27 - HB3 PRO 52 22.78 +/- 0.90 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 111 - QB LYS+ 81 24.04 +/- 0.52 0.000% * 0.0074% (0.07 1.00 0.02 0.02) = 0.000% HA VAL 107 - QB LYS+ 81 22.51 +/- 0.44 0.000% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 512 (2.63, 1.84, 32.81 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.17, residual support = 205.8: * O T HB2 PRO 52 - HB3 PRO 52 1.75 +/- 0.00 100.000% * 99.4073% (1.00 10.00 6.17 205.76) = 100.000% kept T HG2 MET 96 - HB3 PRO 52 17.16 +/- 0.86 0.000% * 0.3731% (0.38 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - HB3 PRO 52 15.50 +/- 1.13 0.000% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% T HB2 PRO 52 - QB LYS+ 81 19.05 +/- 0.99 0.000% * 0.1140% (0.11 10.00 0.02 0.02) = 0.000% T HG2 MET 96 - QB LYS+ 81 19.18 +/- 0.87 0.000% * 0.0428% (0.04 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - QB LYS+ 81 25.40 +/- 0.52 0.000% * 0.0065% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 513 (1.84, 1.84, 32.81 ppm): 2 diagonal assignments: * HB3 PRO 52 - HB3 PRO 52 (1.00) kept QB LYS+ 81 - QB LYS+ 81 (0.02) kept Peak 514 (2.32, 1.84, 32.81 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.15, residual support = 205.8: * O T HG2 PRO 52 - HB3 PRO 52 2.50 +/- 0.24 98.982% * 99.4355% (1.00 10.00 6.16 205.76) = 99.999% kept HG2 MET 92 - HB3 PRO 52 7.13 +/- 1.32 0.787% * 0.0643% (0.65 1.00 0.02 0.02) = 0.001% QG GLU- 114 - HB3 PRO 52 9.82 +/- 1.05 0.040% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - QB LYS+ 81 7.57 +/- 0.51 0.168% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB3 PRO 52 12.29 +/- 0.89 0.009% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HB3 PRO 52 16.08 +/- 0.79 0.002% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% T HG2 PRO 52 - QB LYS+ 81 17.06 +/- 0.82 0.001% * 0.1141% (0.11 10.00 0.02 0.02) = 0.000% HG3 GLU- 25 - QB LYS+ 81 13.09 +/- 0.71 0.006% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HG2 MET 92 - QB LYS+ 81 14.49 +/- 1.99 0.005% * 0.0074% (0.07 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HB3 PRO 52 29.01 +/- 1.00 0.000% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% T HB2 PRO 58 - QB LYS+ 81 24.26 +/- 0.82 0.000% * 0.0176% (0.02 10.00 0.02 0.02) = 0.000% QG GLU- 114 - QB LYS+ 81 21.63 +/- 0.93 0.000% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HB3 PRO 52 34.01 +/- 1.11 0.000% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QB LYS+ 81 26.69 +/- 0.81 0.000% * 0.0074% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 515 (2.08, 1.84, 32.81 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 6.15, residual support = 205.7: * O T HG3 PRO 52 - HB3 PRO 52 2.63 +/- 0.27 95.621% * 98.1909% (1.00 10.00 6.15 205.76) = 99.986% kept T HB2 PRO 93 - HB3 PRO 52 4.96 +/- 1.14 4.284% * 0.3031% (0.31 10.00 0.02 0.66) = 0.014% T HG2 PRO 58 - HB3 PRO 52 10.13 +/- 0.92 0.037% * 0.9819% (1.00 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - QB LYS+ 81 17.10 +/- 1.28 0.002% * 0.1126% (0.11 10.00 0.02 0.02) = 0.000% HB VAL 24 - QB LYS+ 81 9.57 +/- 0.58 0.052% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% T HG2 PRO 58 - QB LYS+ 81 23.54 +/- 0.66 0.000% * 0.1126% (0.11 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - QB LYS+ 81 16.34 +/- 1.29 0.002% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HB3 PRO 52 28.85 +/- 2.12 0.000% * 0.0973% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 24 - HB3 PRO 52 22.43 +/- 1.17 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HB3 PRO 52 27.00 +/- 1.52 0.000% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - QB LYS+ 81 24.53 +/- 1.67 0.000% * 0.0112% (0.11 1.00 0.02 0.02) = 0.000% QB GLN 32 - HB3 PRO 52 27.05 +/- 0.88 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% QB GLN 32 - QB LYS+ 81 19.08 +/- 0.60 0.001% * 0.0022% (0.02 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HB3 PRO 52 38.03 +/- 2.28 0.000% * 0.0962% (0.98 1.00 0.02 0.02) = 0.000% HG2 MET 11 - QB LYS+ 81 31.74 +/- 3.06 0.000% * 0.0110% (0.11 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - QB LYS+ 81 29.04 +/- 1.17 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.01 A, kept. Peak 516 (3.98, 1.84, 32.81 ppm): 24 chemical-shift based assignments, quality = 0.994, support = 0.0199, residual support = 204.5: * O T HD2 PRO 52 - HB3 PRO 52 3.88 +/- 0.07 48.021% * 32.6192% (1.00 10.00 0.02 205.76) = 99.412% kept QB SER 85 - QB LYS+ 81 4.06 +/- 0.50 40.449% * 0.1821% (0.06 1.00 0.02 0.02) = 0.468% HB2 SER 82 - QB LYS+ 81 5.22 +/- 0.63 10.662% * 0.1276% (0.04 1.00 0.02 19.13) = 0.086% HA ALA 88 - QB LYS+ 81 7.95 +/- 0.47 0.635% * 0.3454% (0.11 1.00 0.02 0.02) = 0.014% HA SER 48 - HB3 PRO 52 11.36 +/- 0.44 0.080% * 2.3686% (0.73 1.00 0.02 0.02) = 0.012% T HD2 PRO 52 - QB LYS+ 81 16.13 +/- 0.59 0.009% * 3.7418% (0.11 10.00 0.02 0.02) = 0.002% HA SER 48 - QB LYS+ 81 10.88 +/- 0.83 0.112% * 0.2717% (0.08 1.00 0.02 0.02) = 0.002% HA ALA 88 - HB3 PRO 52 17.30 +/- 1.76 0.007% * 3.0111% (0.92 1.00 0.02 0.02) = 0.001% T HA GLN 32 - HB3 PRO 52 29.49 +/- 1.06 0.000% * 30.8564% (0.95 10.00 0.02 0.02) = 0.000% QB SER 85 - HB3 PRO 52 18.96 +/- 1.25 0.003% * 1.5877% (0.49 1.00 0.02 0.02) = 0.000% T HA GLN 32 - QB LYS+ 81 21.90 +/- 0.57 0.001% * 3.5396% (0.11 10.00 0.02 0.02) = 0.000% T HA GLU- 29 - QB LYS+ 81 18.29 +/- 0.53 0.004% * 0.9330% (0.03 10.00 0.02 0.02) = 0.000% HA LYS+ 65 - HB3 PRO 52 21.04 +/- 0.90 0.002% * 1.8467% (0.57 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB3 PRO 52 19.25 +/- 1.20 0.004% * 0.9069% (0.28 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HB3 PRO 52 28.91 +/- 0.95 0.000% * 8.1337% (0.25 10.00 0.02 0.02) = 0.000% HA ALA 120 - HB3 PRO 52 20.47 +/- 1.25 0.002% * 0.6455% (0.20 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB3 PRO 52 22.84 +/- 1.19 0.001% * 1.1127% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB3 PRO 52 24.77 +/- 1.36 0.001% * 1.5877% (0.49 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HB3 PRO 52 30.43 +/- 0.83 0.000% * 5.0330% (0.15 10.00 0.02 0.02) = 0.000% T HA LYS+ 33 - QB LYS+ 81 23.73 +/- 0.57 0.001% * 0.5773% (0.02 10.00 0.02 0.02) = 0.000% HA VAL 18 - QB LYS+ 81 19.35 +/- 0.57 0.003% * 0.1040% (0.03 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QB LYS+ 81 25.72 +/- 0.50 0.001% * 0.2118% (0.06 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QB LYS+ 81 25.88 +/- 0.60 0.001% * 0.1821% (0.06 1.00 0.02 0.02) = 0.000% HA ALA 120 - QB LYS+ 81 30.80 +/- 0.45 0.000% * 0.0740% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 20 structures by 0.71 A, eliminated. Peak unassigned. Peak 517 (4.51, 2.32, 28.73 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 205.8: * O T HA PRO 52 - HG2 PRO 52 3.92 +/- 0.05 91.191% * 99.8323% (1.00 10.00 5.98 205.76) = 99.997% kept HA ALA 91 - HG2 PRO 52 7.17 +/- 1.88 8.152% * 0.0308% (0.31 1.00 0.02 0.02) = 0.003% HA LYS+ 111 - HG2 PRO 52 9.92 +/- 1.40 0.578% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 107 - HG2 PRO 52 13.20 +/- 1.11 0.077% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% HA TRP 27 - HG2 PRO 52 22.68 +/- 0.88 0.003% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.03 A, kept. Peak 518 (2.63, 2.32, 28.73 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.09, residual support = 205.8: * O T HB2 PRO 52 - HG2 PRO 52 2.67 +/- 0.30 99.997% * 99.5699% (1.00 10.00 6.09 205.76) = 100.000% kept T HG2 MET 96 - HG2 PRO 52 17.66 +/- 0.84 0.002% * 0.3737% (0.38 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - HG2 PRO 52 17.43 +/- 0.97 0.002% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 519 (1.84, 2.32, 28.73 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.15, residual support = 205.8: * O T HB3 PRO 52 - HG2 PRO 52 2.50 +/- 0.24 95.568% * 99.2796% (1.00 10.00 6.16 205.76) = 99.999% kept HG2 PRO 93 - HG2 PRO 52 4.78 +/- 0.97 4.259% * 0.0306% (0.31 1.00 0.02 0.66) = 0.001% HG2 ARG+ 54 - HG2 PRO 52 8.53 +/- 0.50 0.076% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 PRO 52 9.65 +/- 2.28 0.093% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 PRO 52 17.06 +/- 0.82 0.001% * 0.1532% (0.15 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG2 PRO 52 19.77 +/- 0.97 0.000% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG2 PRO 52 21.70 +/- 0.78 0.000% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 PRO 52 23.16 +/- 1.02 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 PRO 52 19.79 +/- 1.11 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 41 - HG2 PRO 52 22.85 +/- 1.08 0.000% * 0.0759% (0.76 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 PRO 52 22.76 +/- 0.74 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 PRO 52 28.21 +/- 0.82 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 PRO 52 25.93 +/- 0.81 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 PRO 52 24.57 +/- 0.76 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 520 (2.32, 2.32, 28.73 ppm): 1 diagonal assignment: * HG2 PRO 52 - HG2 PRO 52 (1.00) kept Peak 521 (2.08, 2.32, 28.73 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.99, residual support = 205.8: * O T HG3 PRO 52 - HG2 PRO 52 1.75 +/- 0.00 99.884% * 98.7160% (1.00 10.00 5.99 205.76) = 100.000% kept HB2 PRO 93 - HG2 PRO 52 5.63 +/- 0.61 0.115% * 0.0305% (0.31 1.00 0.02 0.66) = 0.000% T HG2 PRO 58 - HG2 PRO 52 12.19 +/- 0.77 0.001% * 0.9872% (1.00 10.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HG2 PRO 52 29.55 +/- 1.93 0.000% * 0.0978% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 24 - HG2 PRO 52 21.62 +/- 1.18 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HG2 PRO 52 28.45 +/- 1.34 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% QB GLN 32 - HG2 PRO 52 27.19 +/- 0.87 0.000% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HG2 PRO 52 38.81 +/- 2.18 0.000% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.00 A, kept. Peak 522 (3.98, 2.32, 28.73 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.58, residual support = 205.8: * O T HD2 PRO 52 - HG2 PRO 52 2.61 +/- 0.28 99.958% * 99.4673% (1.00 10.00 6.58 205.76) = 100.000% kept HA SER 48 - HG2 PRO 52 10.07 +/- 0.57 0.035% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG2 PRO 52 15.41 +/- 1.77 0.004% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% QB SER 85 - HG2 PRO 52 17.36 +/- 1.29 0.002% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HG2 PRO 52 22.54 +/- 0.75 0.000% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG2 PRO 52 20.06 +/- 0.98 0.001% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG2 PRO 52 21.48 +/- 1.19 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 PRO 52 25.98 +/- 1.00 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG2 PRO 52 22.57 +/- 1.15 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA GLN 32 - HG2 PRO 52 29.76 +/- 0.94 0.000% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HG2 PRO 52 28.83 +/- 0.88 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 PRO 52 30.90 +/- 0.77 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 523 (4.51, 2.08, 28.73 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.97, residual support = 205.7: * O T HA PRO 52 - HG3 PRO 52 3.93 +/- 0.05 84.803% * 98.8988% (1.00 10.00 5.97 205.76) = 99.990% kept HA ALA 91 - HG3 PRO 52 7.10 +/- 2.38 13.649% * 0.0305% (0.31 1.00 0.02 0.02) = 0.005% T HA PRO 52 - HG2 PRO 58 9.35 +/- 0.51 0.512% * 0.8007% (0.81 10.00 0.02 0.02) = 0.005% HA LYS+ 111 - HG3 PRO 52 9.90 +/- 1.34 0.550% * 0.0640% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 111 - HG2 PRO 58 10.16 +/- 0.60 0.299% * 0.0518% (0.52 1.00 0.02 0.02) = 0.000% HA VAL 107 - HG2 PRO 58 12.26 +/- 0.53 0.094% * 0.0158% (0.16 1.00 0.02 0.02) = 0.000% HA VAL 107 - HG3 PRO 52 13.12 +/- 1.03 0.072% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 91 - HG2 PRO 58 17.07 +/- 1.85 0.015% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HA TRP 27 - HG3 PRO 52 22.53 +/- 1.54 0.003% * 0.0520% (0.53 1.00 0.02 0.02) = 0.000% HA TRP 27 - HG2 PRO 58 22.68 +/- 0.68 0.002% * 0.0421% (0.43 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.39 A, kept. Peak 524 (2.63, 2.08, 28.73 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.09, residual support = 205.8: * O T HB2 PRO 52 - HG3 PRO 52 2.57 +/- 0.32 99.494% * 98.4337% (1.00 10.00 6.09 205.76) = 100.000% kept HB2 ASP- 62 - HG2 PRO 58 6.62 +/- 0.62 0.477% * 0.0451% (0.46 1.00 0.02 0.02) = 0.000% T HB2 PRO 52 - HG2 PRO 58 10.70 +/- 0.65 0.025% * 0.7969% (0.81 10.00 0.02 0.02) = 0.000% T HG2 MET 96 - HG3 PRO 52 17.57 +/- 1.19 0.002% * 0.3694% (0.38 10.00 0.02 0.02) = 0.000% T HG2 MET 96 - HG2 PRO 58 18.32 +/- 0.57 0.001% * 0.2991% (0.30 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - HG3 PRO 52 17.23 +/- 0.92 0.002% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 525 (1.84, 2.08, 28.73 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 6.15, residual support = 205.7: * O T HB3 PRO 52 - HG3 PRO 52 2.63 +/- 0.27 94.714% * 97.4419% (1.00 10.00 6.15 205.76) = 99.984% kept T HG2 PRO 93 - HG3 PRO 52 4.94 +/- 1.06 4.832% * 0.3008% (0.31 10.00 0.02 0.66) = 0.016% T HB3 PRO 52 - HG2 PRO 58 10.13 +/- 0.92 0.036% * 0.7889% (0.81 10.00 0.02 0.02) = 0.000% T HG2 PRO 93 - HG2 PRO 58 10.55 +/- 0.49 0.029% * 0.2435% (0.25 10.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 PRO 58 9.02 +/- 1.02 0.127% * 0.0296% (0.30 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 PRO 52 8.48 +/- 0.68 0.102% * 0.0366% (0.38 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 PRO 52 9.94 +/- 2.40 0.122% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG2 PRO 58 10.92 +/- 0.61 0.022% * 0.0447% (0.46 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 PRO 58 13.18 +/- 0.90 0.007% * 0.0789% (0.81 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG3 PRO 52 17.10 +/- 1.28 0.002% * 0.1503% (0.15 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 PRO 58 15.89 +/- 0.90 0.002% * 0.0269% (0.28 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 PRO 52 19.60 +/- 0.98 0.001% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 41 - HG2 PRO 58 20.27 +/- 0.51 0.001% * 0.0603% (0.62 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 PRO 52 21.58 +/- 1.45 0.000% * 0.0874% (0.90 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG2 PRO 58 21.16 +/- 1.02 0.000% * 0.0707% (0.73 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 PRO 58 18.93 +/- 0.63 0.001% * 0.0354% (0.36 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 PRO 58 23.54 +/- 0.66 0.000% * 0.1217% (0.12 10.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 PRO 52 22.98 +/- 1.17 0.000% * 0.0974% (1.00 1.00 0.02 0.02) = 0.000% HB VAL 41 - HG3 PRO 52 22.68 +/- 1.03 0.000% * 0.0745% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 PRO 52 19.65 +/- 1.18 0.001% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 PRO 52 22.66 +/- 1.24 0.000% * 0.0401% (0.41 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 PRO 58 22.30 +/- 0.74 0.000% * 0.0324% (0.33 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 PRO 58 20.64 +/- 1.33 0.001% * 0.0156% (0.16 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 PRO 58 22.97 +/- 0.86 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 PRO 58 22.46 +/- 0.63 0.000% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 PRO 52 28.00 +/- 1.25 0.000% * 0.0437% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG3 PRO 52 25.77 +/- 1.30 0.000% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG3 PRO 52 24.46 +/- 0.97 0.000% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.09 A, kept. Peak 526 (2.32, 2.08, 28.73 ppm): 14 chemical-shift based assignments, quality = 0.984, support = 5.96, residual support = 204.7: * O T HG2 PRO 52 - HG3 PRO 52 1.75 +/- 0.00 87.129% * 86.8129% (1.00 10.00 5.99 205.76) = 98.211% kept O T HB2 PRO 58 - HG2 PRO 58 2.49 +/- 0.28 12.702% * 10.8440% (0.12 10.00 4.00 144.52) = 1.788% kept HG2 MET 92 - HG3 PRO 52 5.73 +/- 1.26 0.161% * 0.0562% (0.65 1.00 0.02 0.02) = 0.000% T HG2 PRO 52 - HG2 PRO 58 12.19 +/- 0.77 0.001% * 0.7028% (0.81 10.00 0.02 0.02) = 0.000% QG GLU- 114 - HG2 PRO 58 9.58 +/- 1.04 0.004% * 0.0510% (0.59 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG3 PRO 52 11.37 +/- 0.95 0.001% * 0.0630% (0.73 1.00 0.02 0.02) = 0.000% T HB2 PRO 58 - HG3 PRO 52 14.08 +/- 0.63 0.000% * 0.1339% (0.15 10.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG3 PRO 52 15.07 +/- 1.47 0.000% * 0.0695% (0.80 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG2 PRO 58 16.10 +/- 1.06 0.000% * 0.0455% (0.52 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 PRO 58 19.07 +/- 0.70 0.000% * 0.0563% (0.65 1.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG2 PRO 58 31.21 +/- 1.15 0.000% * 0.4547% (0.52 10.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG3 PRO 52 34.35 +/- 1.55 0.000% * 0.5616% (0.65 10.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG3 PRO 52 28.18 +/- 1.69 0.000% * 0.0821% (0.95 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 PRO 58 31.03 +/- 0.66 0.000% * 0.0665% (0.77 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 527 (2.08, 2.08, 28.73 ppm): 2 diagonal assignments: * HG3 PRO 52 - HG3 PRO 52 (1.00) kept HG2 PRO 58 - HG2 PRO 58 (0.81) kept Peak 528 (3.98, 2.08, 28.73 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 6.58, residual support = 205.8: * O T HD2 PRO 52 - HG3 PRO 52 2.55 +/- 0.28 99.934% * 96.1754% (1.00 10.00 6.58 205.76) = 100.000% kept T HD2 PRO 52 - HG2 PRO 58 11.91 +/- 0.27 0.012% * 0.7786% (0.81 10.00 0.02 0.02) = 0.000% HA SER 48 - HG3 PRO 52 10.03 +/- 0.74 0.029% * 0.0698% (0.73 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HG2 PRO 58 13.07 +/- 0.39 0.007% * 0.0441% (0.46 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 PRO 52 15.62 +/- 2.10 0.003% * 0.0888% (0.92 1.00 0.02 0.02) = 0.000% HA SER 48 - HG2 PRO 58 16.08 +/- 1.11 0.003% * 0.0565% (0.59 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG2 PRO 58 13.21 +/- 0.66 0.006% * 0.0154% (0.16 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG2 PRO 58 14.99 +/- 0.79 0.003% * 0.0216% (0.23 1.00 0.02 0.02) = 0.000% QB SER 85 - HG3 PRO 52 17.46 +/- 1.68 0.001% * 0.0468% (0.49 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HG2 PRO 58 28.22 +/- 0.94 0.000% * 0.7365% (0.77 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 PRO 58 17.76 +/- 0.88 0.001% * 0.0379% (0.39 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 PRO 52 29.62 +/- 1.65 0.000% * 0.9098% (0.95 10.00 0.02 0.02) = 0.000% HA LYS+ 65 - HG3 PRO 52 22.32 +/- 1.19 0.000% * 0.0545% (0.57 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 PRO 52 19.85 +/- 1.50 0.000% * 0.0267% (0.28 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HG2 PRO 58 28.39 +/- 0.78 0.000% * 0.1941% (0.20 10.00 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 PRO 52 28.70 +/- 1.60 0.000% * 0.2398% (0.25 10.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 PRO 52 21.50 +/- 1.90 0.000% * 0.0328% (0.34 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG2 PRO 58 25.22 +/- 0.69 0.000% * 0.0719% (0.75 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HG2 PRO 58 27.70 +/- 0.69 0.000% * 0.1201% (0.12 10.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 PRO 52 30.73 +/- 1.50 0.000% * 0.1484% (0.15 10.00 0.02 0.02) = 0.000% QB SER 85 - HG2 PRO 58 25.04 +/- 0.40 0.000% * 0.0379% (0.39 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG3 PRO 52 22.40 +/- 0.95 0.000% * 0.0190% (0.20 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 PRO 52 25.75 +/- 1.47 0.000% * 0.0468% (0.49 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG2 PRO 58 27.79 +/- 0.71 0.000% * 0.0266% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 529 (4.17, 4.17, 63.73 ppm): 1 diagonal assignment: * HA CYS 53 - HA CYS 53 (1.00) kept Peak 530 (3.83, 4.17, 63.73 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 2.96, residual support = 43.5: * O T HB2 CYS 53 - HA CYS 53 2.96 +/- 0.11 97.524% * 99.5207% (1.00 10.00 2.96 43.48) = 99.998% kept HD3 PRO 52 - HA CYS 53 6.24 +/- 0.06 1.153% * 0.0684% (0.69 1.00 0.02 51.63) = 0.001% HD2 PRO 58 - HA CYS 53 6.15 +/- 0.43 1.320% * 0.0524% (0.53 1.00 0.02 0.02) = 0.001% T HB3 SER 82 - HA CYS 53 20.58 +/- 0.61 0.001% * 0.1970% (0.20 10.00 0.02 0.02) = 0.000% HA VAL 83 - HA CYS 53 18.64 +/- 0.84 0.002% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA CYS 53 23.28 +/- 0.71 0.000% * 0.0761% (0.76 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HA CYS 53 25.50 +/- 0.61 0.000% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 531 (3.34, 4.17, 63.73 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.25, residual support = 43.5: * O T HB3 CYS 53 - HA CYS 53 2.58 +/- 0.18 95.118% * 99.5685% (1.00 10.00 3.25 43.48) = 99.995% kept QB PHE 55 - HA CYS 53 4.89 +/- 0.46 2.532% * 0.0864% (0.87 1.00 0.02 0.02) = 0.002% HD3 PRO 93 - HA CYS 53 5.26 +/- 0.56 1.954% * 0.0942% (0.95 1.00 0.02 0.02) = 0.002% HB2 PHE 59 - HA CYS 53 7.01 +/- 0.41 0.272% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HA CYS 53 7.91 +/- 0.37 0.125% * 0.0987% (0.99 1.00 0.02 29.17) = 0.000% HD3 PRO 68 - HA CYS 53 20.89 +/- 0.74 0.000% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 532 (4.17, 3.83, 34.62 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.96, residual support = 43.5: * O T HA CYS 53 - HB2 CYS 53 2.96 +/- 0.11 99.991% * 98.9901% (1.00 10.00 2.96 43.48) = 100.000% kept HA ILE 19 - HB2 CYS 53 16.40 +/- 0.64 0.004% * 0.0888% (0.90 1.00 0.02 0.02) = 0.000% T HA GLU- 25 - HB2 CYS 53 23.07 +/- 0.77 0.000% * 0.6800% (0.69 10.00 0.02 0.02) = 0.000% T HA SER 82 - HB2 CYS 53 19.48 +/- 0.68 0.001% * 0.1734% (0.18 10.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 CYS 53 16.51 +/- 0.36 0.003% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA THR 26 - HB2 CYS 53 22.62 +/- 0.75 0.001% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 533 (3.83, 3.83, 34.62 ppm): 1 diagonal assignment: * HB2 CYS 53 - HB2 CYS 53 (1.00) kept Peak 534 (3.34, 3.83, 34.62 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.32, residual support = 43.5: * O T HB3 CYS 53 - HB2 CYS 53 1.75 +/- 0.00 99.873% * 99.5685% (1.00 10.00 3.32 43.48) = 100.000% kept HD3 PRO 93 - HB2 CYS 53 6.28 +/- 0.71 0.063% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% QB PHE 55 - HB2 CYS 53 6.60 +/- 0.34 0.037% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HB2 CYS 53 7.25 +/- 0.44 0.022% * 0.0987% (0.99 1.00 0.02 29.17) = 0.000% HB2 PHE 59 - HB2 CYS 53 9.12 +/- 0.63 0.006% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HB2 CYS 53 22.01 +/- 1.14 0.000% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 535 (4.17, 3.34, 34.62 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.25, residual support = 43.5: * O T HA CYS 53 - HB3 CYS 53 2.58 +/- 0.18 99.995% * 99.7562% (1.00 10.00 3.25 43.48) = 100.000% kept HA ILE 19 - HB3 CYS 53 16.29 +/- 0.98 0.002% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB3 CYS 53 15.86 +/- 0.46 0.002% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA GLU- 25 - HB3 CYS 53 22.55 +/- 0.67 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HA THR 26 - HB3 CYS 53 22.24 +/- 0.71 0.000% * 0.0486% (0.49 1.00 0.02 0.02) = 0.000% HA SER 82 - HB3 CYS 53 19.06 +/- 0.54 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 536 (3.83, 3.34, 34.62 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.32, residual support = 43.5: * O T HB2 CYS 53 - HB3 CYS 53 1.75 +/- 0.00 99.900% * 99.6975% (1.00 10.00 3.32 43.48) = 100.000% kept HD3 PRO 52 - HB3 CYS 53 5.99 +/- 0.74 0.081% * 0.0685% (0.69 1.00 0.02 51.63) = 0.000% HD2 PRO 58 - HB3 CYS 53 7.61 +/- 0.78 0.019% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HA VAL 83 - HB3 CYS 53 17.19 +/- 0.62 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HA GLN 30 - HB3 CYS 53 22.57 +/- 0.88 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB3 CYS 53 18.82 +/- 0.52 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HB3 CYS 53 25.91 +/- 0.99 0.000% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 537 (3.34, 3.34, 34.62 ppm): 1 diagonal assignment: * HB3 CYS 53 - HB3 CYS 53 (1.00) kept Peak 538 (4.11, 4.11, 59.18 ppm): 2 diagonal assignments: * HA ARG+ 54 - HA ARG+ 54 (1.00) kept HA LEU 115 - HA LEU 115 (0.19) kept Peak 539 (2.05, 4.11, 59.18 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 4.86, residual support = 159.4: * O T HB2 ARG+ 54 - HA ARG+ 54 2.77 +/- 0.13 97.530% * 98.6035% (1.00 10.00 4.86 159.41) = 99.999% kept HB ILE 119 - HA LEU 115 5.52 +/- 0.59 2.075% * 0.0263% (0.27 1.00 0.02 9.33) = 0.001% HB2 PRO 93 - HA ARG+ 54 7.81 +/- 0.67 0.248% * 0.0855% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA LEU 115 9.24 +/- 0.32 0.075% * 0.0301% (0.30 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA LEU 115 13.95 +/- 0.43 0.006% * 0.3034% (0.31 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA LEU 115 9.98 +/- 0.78 0.054% * 0.0263% (0.27 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA ARG+ 54 15.90 +/- 0.99 0.003% * 0.0977% (0.99 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA ARG+ 54 15.48 +/- 0.41 0.003% * 0.0855% (0.87 1.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HA ARG+ 54 24.09 +/- 1.86 0.000% * 0.1521% (0.15 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA ARG+ 54 22.48 +/- 0.86 0.000% * 0.0855% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA ARG+ 54 23.02 +/- 1.10 0.000% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA LEU 115 20.96 +/- 0.78 0.001% * 0.0263% (0.27 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA LEU 115 21.36 +/- 0.49 0.000% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HA LEU 115 24.91 +/- 1.41 0.000% * 0.0468% (0.05 10.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA ARG+ 54 22.24 +/- 1.51 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA LEU 115 18.13 +/- 0.43 0.001% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA LEU 115 22.55 +/- 0.85 0.000% * 0.0172% (0.17 1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HA ARG+ 54 33.48 +/- 1.75 0.000% * 0.1727% (0.18 10.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA ARG+ 54 30.08 +/- 0.57 0.000% * 0.0790% (0.80 1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HA LEU 115 32.79 +/- 2.40 0.000% * 0.0531% (0.05 10.00 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.18 A, kept. Peak 540 (1.86, 4.11, 59.18 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 4.74, residual support = 159.4: * O T HG2 ARG+ 54 - HA ARG+ 54 2.46 +/- 0.45 98.719% * 96.1276% (1.00 10.00 4.74 159.41) = 99.999% kept T HB3 PRO 52 - HA ARG+ 54 7.54 +/- 0.29 0.214% * 0.3608% (0.38 10.00 0.02 0.02) = 0.001% HB ILE 56 - HA ARG+ 54 6.45 +/- 0.34 0.540% * 0.0395% (0.41 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LEU 115 8.41 +/- 0.36 0.124% * 0.0295% (0.31 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA LEU 115 8.32 +/- 0.26 0.115% * 0.0247% (0.26 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA LEU 115 7.51 +/- 0.31 0.215% * 0.0122% (0.13 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LEU 115 11.52 +/- 1.20 0.021% * 0.1110% (0.12 10.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HA LEU 115 14.90 +/- 0.71 0.005% * 0.2958% (0.31 10.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HA ARG+ 54 18.80 +/- 0.94 0.001% * 0.8338% (0.87 10.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HA LEU 115 17.88 +/- 1.00 0.001% * 0.2932% (0.30 10.00 0.02 0.02) = 0.000% HG LEU 123 - HA LEU 115 10.52 +/- 0.70 0.028% * 0.0111% (0.12 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HA ARG+ 54 23.33 +/- 0.44 0.000% * 0.9528% (0.99 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA ARG+ 54 15.70 +/- 1.72 0.002% * 0.0887% (0.92 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA ARG+ 54 16.43 +/- 0.66 0.002% * 0.0803% (0.84 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA LEU 115 15.13 +/- 0.47 0.003% * 0.0295% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA ARG+ 54 20.11 +/- 0.42 0.001% * 0.0959% (1.00 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HA LEU 115 24.04 +/- 0.41 0.000% * 0.2566% (0.27 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 115 14.57 +/- 0.73 0.004% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA ARG+ 54 19.65 +/- 0.74 0.001% * 0.0361% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA ARG+ 54 23.68 +/- 0.69 0.000% * 0.0928% (0.97 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA ARG+ 54 24.76 +/- 0.54 0.000% * 0.0959% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA LEU 115 20.65 +/- 0.55 0.000% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA LEU 115 21.00 +/- 0.72 0.000% * 0.0285% (0.30 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA ARG+ 54 22.24 +/- 0.74 0.000% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LEU 115 21.95 +/- 1.58 0.000% * 0.0082% (0.09 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA ARG+ 54 23.24 +/- 0.63 0.000% * 0.0168% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA LEU 115 20.75 +/- 0.70 0.001% * 0.0046% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ARG+ 54 29.35 +/- 2.27 0.000% * 0.0267% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.06 A, kept. Peak 541 (3.34, 4.11, 59.18 ppm): 12 chemical-shift based assignments, quality = 0.996, support = 4.42, residual support = 152.8: * T HD2 ARG+ 54 - HA ARG+ 54 3.58 +/- 0.67 69.591% * 73.7013% (1.00 10.00 4.45 159.41) = 95.378% kept HB3 CYS 53 - HA ARG+ 54 5.15 +/- 0.48 9.588% * 14.0858% (0.99 1.00 3.86 29.17) = 2.511% kept QB PHE 55 - HA ARG+ 54 5.12 +/- 0.05 9.665% * 11.7247% (0.80 1.00 3.97 2.43) = 2.107% kept HB2 PHE 59 - HA LEU 115 5.11 +/- 0.17 10.005% * 0.0119% (0.16 1.00 0.02 16.25) = 0.002% HD3 PRO 93 - HA ARG+ 54 9.51 +/- 0.50 0.243% * 0.0661% (0.90 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HA ARG+ 54 8.71 +/- 0.28 0.401% * 0.0388% (0.53 1.00 0.02 0.02) = 0.000% QB PHE 55 - HA LEU 115 8.82 +/- 0.44 0.374% * 0.0182% (0.25 1.00 0.02 1.31) = 0.000% T HD2 ARG+ 54 - HA LEU 115 15.42 +/- 0.66 0.012% * 0.2268% (0.31 10.00 0.02 0.02) = 0.000% HB3 CYS 53 - HA LEU 115 12.31 +/- 0.47 0.053% * 0.0225% (0.30 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HA LEU 115 12.26 +/- 0.23 0.053% * 0.0203% (0.28 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA LEU 115 15.55 +/- 0.62 0.013% * 0.0197% (0.27 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA ARG+ 54 21.20 +/- 0.58 0.002% * 0.0639% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 542 (4.11, 2.05, 30.44 ppm): 27 chemical-shift based assignments, quality = 1.0, support = 4.86, residual support = 159.4: * O T HA ARG+ 54 - HB2 ARG+ 54 2.77 +/- 0.13 99.966% * 98.5625% (1.00 10.00 4.86 159.41) = 100.000% kept T HA LEU 115 - HB2 ARG+ 54 13.95 +/- 0.43 0.007% * 0.5978% (0.61 10.00 0.02 0.02) = 0.000% HA ALA 34 - HB2 GLU- 14 14.07 +/- 2.09 0.010% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% T HA ARG+ 54 - HB2 GLU- 14 24.09 +/- 1.86 0.000% * 0.1449% (0.15 10.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 ARG+ 54 20.86 +/- 0.98 0.001% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 ARG+ 54 17.11 +/- 0.40 0.002% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HA ALA 34 - HG2 MET 11 18.43 +/- 3.76 0.005% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% T HA LEU 115 - HB2 GLU- 14 24.91 +/- 1.41 0.000% * 0.0879% (0.09 10.00 0.02 0.02) = 0.000% HA GLU- 36 - HG2 MET 11 19.34 +/- 4.18 0.004% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HA ASN 28 - HB2 GLU- 14 18.02 +/- 1.68 0.002% * 0.0094% (0.10 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB2 GLU- 14 17.91 +/- 2.03 0.002% * 0.0076% (0.08 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB2 ARG+ 54 26.46 +/- 0.78 0.000% * 0.0966% (0.98 1.00 0.02 0.02) = 0.000% HA ASN 28 - HB2 ARG+ 54 27.48 +/- 0.85 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 34 - HB2 ARG+ 54 28.44 +/- 0.59 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% T HA ARG+ 54 - HG2 MET 11 33.48 +/- 1.75 0.000% * 0.0953% (0.10 10.00 0.02 0.02) = 0.000% HA ASN 28 - HG2 MET 11 23.74 +/- 3.76 0.000% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% T HA LEU 115 - HG2 MET 11 32.79 +/- 2.40 0.000% * 0.0578% (0.06 10.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 ARG+ 54 29.06 +/- 1.32 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 GLU- 14 21.96 +/- 2.08 0.000% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB2 GLU- 14 26.79 +/- 0.84 0.000% * 0.0142% (0.14 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB2 ARG+ 54 34.78 +/- 0.60 0.000% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 GLU- 14 27.05 +/- 1.84 0.000% * 0.0094% (0.10 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG2 MET 11 31.25 +/- 3.45 0.000% * 0.0093% (0.09 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HG2 MET 11 26.63 +/- 3.83 0.000% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 GLU- 14 29.28 +/- 1.32 0.000% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG2 MET 11 35.38 +/- 3.31 0.000% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HG2 MET 11 36.73 +/- 2.60 0.000% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 543 (2.05, 2.05, 30.44 ppm): 3 diagonal assignments: * HB2 ARG+ 54 - HB2 ARG+ 54 (1.00) kept HB2 GLU- 14 - HB2 GLU- 14 (0.02) kept HG2 MET 11 - HG2 MET 11 (0.02) kept Peak 545 (3.34, 2.05, 30.44 ppm): 18 chemical-shift based assignments, quality = 0.99, support = 4.8, residual support = 157.8: * O T HD2 ARG+ 54 - HB2 ARG+ 54 2.49 +/- 0.45 92.983% * 85.3168% (1.00 10.00 4.85 159.41) = 99.010% kept QB PHE 55 - HB2 ARG+ 54 4.27 +/- 0.39 6.375% * 12.4255% (0.80 1.00 3.64 2.43) = 0.989% HB3 CYS 53 - HB2 ARG+ 54 6.93 +/- 0.55 0.563% * 0.0846% (0.99 1.00 0.02 29.17) = 0.001% T HD3 PRO 93 - HB2 ARG+ 54 10.24 +/- 0.72 0.046% * 0.7651% (0.90 10.00 0.02 0.02) = 0.000% HB2 PHE 59 - HB2 ARG+ 54 10.23 +/- 0.30 0.028% * 0.0449% (0.53 1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HB2 GLU- 14 14.30 +/- 1.12 0.004% * 0.1088% (0.13 10.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HB2 ARG+ 54 23.08 +/- 0.57 0.000% * 0.7401% (0.87 10.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HG2 MET 11 19.62 +/- 3.05 0.001% * 0.0716% (0.08 10.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HB2 GLU- 14 26.09 +/- 2.37 0.000% * 0.1255% (0.15 10.00 0.02 0.02) = 0.000% T HD3 PRO 93 - HB2 GLU- 14 28.27 +/- 1.84 0.000% * 0.1125% (0.13 10.00 0.02 0.02) = 0.000% HB3 CYS 53 - HB2 GLU- 14 24.23 +/- 2.09 0.000% * 0.0124% (0.15 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HB2 GLU- 14 21.67 +/- 1.53 0.000% * 0.0066% (0.08 1.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG2 MET 11 35.35 +/- 1.91 0.000% * 0.0825% (0.10 10.00 0.02 0.02) = 0.000% QB PHE 55 - HB2 GLU- 14 24.69 +/- 1.62 0.000% * 0.0100% (0.12 1.00 0.02 0.02) = 0.000% T HD3 PRO 93 - HG2 MET 11 37.36 +/- 2.28 0.000% * 0.0740% (0.09 10.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 MET 11 30.30 +/- 2.07 0.000% * 0.0043% (0.05 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HG2 MET 11 33.63 +/- 2.48 0.000% * 0.0082% (0.10 1.00 0.02 0.02) = 0.000% QB PHE 55 - HG2 MET 11 32.70 +/- 1.73 0.000% * 0.0066% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 550 (4.11, 3.34, 43.59 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.45, residual support = 159.4: * T HA ARG+ 54 - HD2 ARG+ 54 3.58 +/- 0.67 99.966% * 99.0328% (1.00 10.00 4.45 159.41) = 100.000% kept T HA LEU 115 - HD2 ARG+ 54 15.42 +/- 0.66 0.021% * 0.6007% (0.61 10.00 0.02 0.02) = 0.000% HA LYS+ 81 - HD2 ARG+ 54 21.33 +/- 1.10 0.003% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HD2 ARG+ 54 18.73 +/- 0.59 0.007% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HA ALA 124 - HD2 ARG+ 54 27.37 +/- 1.08 0.001% * 0.0971% (0.98 1.00 0.02 0.02) = 0.000% HA ASN 28 - HD2 ARG+ 54 28.07 +/- 1.41 0.001% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 34 - HD2 ARG+ 54 28.99 +/- 1.38 0.000% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HD2 ARG+ 54 30.08 +/- 1.66 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HD2 ARG+ 54 35.33 +/- 1.39 0.000% * 0.0521% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.02 A, kept. Peak 551 (2.05, 3.34, 43.59 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.85, residual support = 159.4: * O T HB2 ARG+ 54 - HD2 ARG+ 54 2.49 +/- 0.45 99.971% * 97.9068% (1.00 10.00 4.85 159.41) = 100.000% kept T HB2 PRO 93 - HD2 ARG+ 54 10.77 +/- 0.77 0.026% * 0.8493% (0.87 10.00 0.02 0.02) = 0.000% HB ILE 119 - HD2 ARG+ 54 17.45 +/- 0.96 0.001% * 0.0849% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 108 - HD2 ARG+ 54 18.74 +/- 0.94 0.001% * 0.0970% (0.99 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD2 ARG+ 54 25.90 +/- 1.82 0.000% * 0.5543% (0.57 10.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HD2 ARG+ 54 26.09 +/- 2.37 0.000% * 0.1511% (0.15 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD2 ARG+ 54 25.43 +/- 1.66 0.000% * 0.0849% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HD2 ARG+ 54 24.30 +/- 1.97 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HD2 ARG+ 54 35.35 +/- 1.91 0.000% * 0.1715% (0.18 10.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD2 ARG+ 54 33.17 +/- 1.19 0.000% * 0.0784% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 552 (1.86, 3.34, 43.59 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.66, residual support = 159.4: * O T HG2 ARG+ 54 - HD2 ARG+ 54 2.79 +/- 0.18 99.822% * 97.2335% (1.00 10.00 4.66 159.41) = 100.000% kept T HB3 PRO 52 - HD2 ARG+ 54 9.37 +/- 0.58 0.082% * 0.3649% (0.38 10.00 0.02 0.02) = 0.000% HB ILE 56 - HD2 ARG+ 54 9.15 +/- 0.51 0.090% * 0.0400% (0.41 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HD2 ARG+ 54 20.59 +/- 1.18 0.001% * 0.8434% (0.87 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 ARG+ 54 17.47 +/- 1.79 0.002% * 0.0898% (0.92 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HD2 ARG+ 54 25.46 +/- 1.40 0.000% * 0.9637% (0.99 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HD2 ARG+ 54 19.14 +/- 0.78 0.001% * 0.0812% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 ARG+ 54 22.97 +/- 0.67 0.000% * 0.0970% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 123 - HD2 ARG+ 54 21.53 +/- 1.31 0.001% * 0.0365% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HD2 ARG+ 54 26.28 +/- 1.51 0.000% * 0.0938% (0.97 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD2 ARG+ 54 27.91 +/- 0.84 0.000% * 0.0970% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HD2 ARG+ 54 25.24 +/- 1.54 0.000% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 ARG+ 54 26.46 +/- 0.97 0.000% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD2 ARG+ 54 32.36 +/- 2.40 0.000% * 0.0270% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 553 (3.34, 3.34, 43.59 ppm): 1 diagonal assignment: * HD2 ARG+ 54 - HD2 ARG+ 54 (1.00) kept Peak 554 (4.45, 4.45, 60.13 ppm): 2 diagonal assignments: * HA PHE 55 - HA PHE 55 (1.00) kept HA VAL 42 - HA VAL 42 (0.13) kept Peak 555 (3.33, 4.45, 60.13 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 3.26, residual support = 19.1: * O T QB PHE 55 - HA PHE 55 2.49 +/- 0.13 98.713% * 99.2105% (1.00 10.00 3.26 19.15) = 99.999% kept HD2 ARG+ 54 - HA PHE 55 5.67 +/- 0.60 0.957% * 0.0794% (0.80 1.00 0.02 2.43) = 0.001% HB2 PHE 59 - HA PHE 55 7.21 +/- 0.32 0.182% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HA PHE 55 7.96 +/- 0.34 0.101% * 0.0861% (0.87 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HA PHE 55 10.49 +/- 0.69 0.021% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% T QB PHE 55 - HA VAL 42 16.27 +/- 0.58 0.001% * 0.2335% (0.24 10.00 0.02 0.02) = 0.000% HB2 PHE 59 - HA VAL 42 11.22 +/- 0.49 0.013% * 0.0209% (0.21 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA VAL 42 12.64 +/- 0.85 0.007% * 0.0231% (0.23 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HA VAL 42 15.37 +/- 0.73 0.002% * 0.0203% (0.20 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA PHE 55 20.38 +/- 0.58 0.000% * 0.0983% (0.99 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HA VAL 42 16.23 +/- 0.26 0.001% * 0.0229% (0.23 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HA VAL 42 21.01 +/- 1.15 0.000% * 0.0187% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 556 (4.45, 3.33, 38.95 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.26, residual support = 19.1: * O T HA PHE 55 - QB PHE 55 2.49 +/- 0.13 97.973% * 99.2581% (1.00 10.00 3.26 19.15) = 99.998% kept HA ALA 110 - QB PHE 55 5.45 +/- 0.95 2.023% * 0.0861% (0.87 1.00 0.02 0.31) = 0.002% T HA VAL 42 - QB PHE 55 16.27 +/- 0.58 0.001% * 0.5620% (0.57 10.00 0.02 0.02) = 0.000% HA GLN 90 - QB PHE 55 14.85 +/- 0.74 0.002% * 0.0939% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 557 (3.33, 3.33, 38.95 ppm): 1 diagonal assignment: * QB PHE 55 - QB PHE 55 (1.00) kept Peak 558 (4.38, 4.38, 60.23 ppm): 1 diagonal assignment: * HA ILE 56 - HA ILE 56 (1.00) kept Peak 559 (1.88, 4.38, 60.23 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 4.39, residual support = 117.1: * O T HB ILE 56 - HA ILE 56 2.71 +/- 0.06 99.049% * 98.8500% (1.00 10.00 4.39 117.09) = 99.996% kept T HB3 PRO 58 - HA ILE 56 6.08 +/- 0.26 0.798% * 0.4812% (0.49 10.00 0.02 0.02) = 0.004% HG2 ARG+ 54 - HA ILE 56 8.58 +/- 0.62 0.116% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA ILE 56 11.80 +/- 0.46 0.015% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA ILE 56 12.09 +/- 0.46 0.013% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA ILE 56 14.04 +/- 0.47 0.005% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA ILE 56 17.41 +/- 1.08 0.002% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA ILE 56 20.84 +/- 0.71 0.000% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA ILE 56 21.10 +/- 0.58 0.000% * 0.0718% (0.73 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA ILE 56 19.64 +/- 0.44 0.001% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA ILE 56 19.84 +/- 0.53 0.001% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA ILE 56 21.88 +/- 0.67 0.000% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ILE 56 25.29 +/- 2.10 0.000% * 0.0954% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 560 (1.27, 4.38, 60.23 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.63, residual support = 117.1: * O QG2 ILE 56 - HA ILE 56 3.11 +/- 0.05 99.896% * 93.7361% (1.00 1.00 4.63 117.09) = 100.000% kept QB ALA 91 - HA ILE 56 11.48 +/- 1.14 0.047% * 0.2938% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ILE 56 11.41 +/- 0.76 0.045% * 0.0801% (0.20 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HA ILE 56 26.35 +/- 2.60 0.000% * 3.8279% (0.95 10.00 0.02 0.02) = 0.000% QB ALA 34 - HA ILE 56 17.85 +/- 0.52 0.003% * 0.3828% (0.95 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HA ILE 56 21.05 +/- 0.54 0.001% * 0.9009% (0.22 10.00 0.02 0.02) = 0.000% QG2 THR 39 - HA ILE 56 18.05 +/- 0.80 0.003% * 0.2938% (0.73 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HA ILE 56 20.23 +/- 0.55 0.001% * 0.2618% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA ILE 56 18.73 +/- 0.67 0.002% * 0.1519% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 56 20.41 +/- 0.79 0.001% * 0.0709% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 561 (1.72, 4.38, 60.23 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.76, residual support = 117.1: * O T QG1 ILE 56 - HA ILE 56 2.67 +/- 0.08 99.965% * 97.9351% (1.00 10.00 3.76 117.09) = 100.000% kept T QD LYS+ 106 - HA ILE 56 13.53 +/- 0.89 0.006% * 0.4767% (0.49 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 99 - HA ILE 56 20.01 +/- 0.75 0.001% * 0.9600% (0.98 10.00 0.02 0.02) = 0.000% HB3 MET 92 - HA ILE 56 11.05 +/- 0.85 0.023% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HA ILE 56 18.76 +/- 0.38 0.001% * 0.5153% (0.53 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA ILE 56 15.57 +/- 0.48 0.003% * 0.0302% (0.31 1.00 0.02 0.02) = 0.000% HB ILE 89 - HA ILE 56 17.62 +/- 0.59 0.001% * 0.0634% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 563 (4.38, 1.88, 41.57 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.39, residual support = 117.1: * O T HA ILE 56 - HB ILE 56 2.71 +/- 0.06 99.853% * 98.4172% (1.00 10.00 4.39 117.09) = 100.000% kept T HA PRO 58 - HB ILE 56 8.38 +/- 0.06 0.115% * 0.2736% (0.28 10.00 0.02 0.02) = 0.000% HA ASP- 113 - HB ILE 56 10.54 +/- 0.34 0.029% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% T HA LEU 123 - HB ILE 56 19.35 +/- 0.41 0.001% * 0.9647% (0.98 10.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB ILE 56 20.81 +/- 0.48 0.001% * 0.0931% (0.95 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB ILE 56 20.33 +/- 0.48 0.001% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB ILE 56 25.98 +/- 0.86 0.000% * 0.0982% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB ILE 56 22.04 +/- 0.90 0.000% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HA SER 13 - HB ILE 56 28.61 +/- 1.25 0.000% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 564 (1.88, 1.88, 41.57 ppm): 1 diagonal assignment: * HB ILE 56 - HB ILE 56 (1.00) kept Peak 565 (1.27, 1.88, 41.57 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 117.1: * O T QG2 ILE 56 - HB ILE 56 2.11 +/- 0.01 99.979% * 98.4757% (1.00 10.00 5.44 117.09) = 100.000% kept QB ALA 91 - HB ILE 56 9.52 +/- 1.14 0.016% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB ILE 56 11.13 +/- 0.67 0.005% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HB ILE 56 27.18 +/- 2.35 0.000% * 0.9315% (0.95 10.00 0.02 0.02) = 0.000% QB ALA 34 - HB ILE 56 18.32 +/- 0.48 0.000% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HB ILE 56 22.08 +/- 0.49 0.000% * 0.2192% (0.22 10.00 0.02 0.02) = 0.000% QG2 THR 39 - HB ILE 56 19.04 +/- 0.82 0.000% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HB ILE 56 19.56 +/- 0.62 0.000% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB ILE 56 19.58 +/- 0.71 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB ILE 56 21.36 +/- 0.94 0.000% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 566 (1.72, 1.88, 41.57 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.46, residual support = 117.1: * O T QG1 ILE 56 - HB ILE 56 2.30 +/- 0.03 99.946% * 98.7886% (1.00 10.00 4.46 117.09) = 100.000% kept T QD LYS+ 106 - HB ILE 56 12.95 +/- 0.94 0.003% * 0.4809% (0.49 10.00 0.02 0.02) = 0.000% HB3 MET 92 - HB ILE 56 8.57 +/- 0.87 0.048% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HB ILE 56 19.78 +/- 0.41 0.000% * 0.5197% (0.53 10.00 0.02 0.02) = 0.000% HB ILE 89 - HB ILE 56 15.57 +/- 0.73 0.001% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB ILE 56 15.58 +/- 0.55 0.001% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB ILE 56 20.88 +/- 0.78 0.000% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 569 (1.88, 1.27, 17.92 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 117.1: * O T HB ILE 56 - QG2 ILE 56 2.11 +/- 0.01 99.756% * 98.4311% (1.00 10.00 5.44 117.09) = 100.000% kept HG2 ARG+ 54 - QG2 ILE 56 6.65 +/- 0.35 0.106% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QG2 ILE 56 7.56 +/- 0.54 0.051% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG2 ILE 56 7.31 +/- 0.12 0.057% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QG2 ILE 56 8.89 +/- 0.62 0.020% * 0.0752% (0.76 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 ILE 56 11.82 +/- 0.82 0.003% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG2 ILE 56 11.84 +/- 0.41 0.003% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - QG2 ILE 56 20.54 +/- 1.60 0.000% * 0.9499% (0.97 10.00 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 ILE 56 14.96 +/- 0.48 0.001% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG2 ILE 56 15.64 +/- 0.63 0.001% * 0.0822% (0.84 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG2 ILE 56 15.38 +/- 0.55 0.001% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QG2 ILE 56 17.11 +/- 0.61 0.000% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 ILE 56 17.33 +/- 0.71 0.000% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 570 (1.27, 1.27, 17.92 ppm): 1 diagonal assignment: * QG2 ILE 56 - QG2 ILE 56 (1.00) kept Peak 571 (1.72, 1.27, 17.92 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.63, residual support = 117.1: * O T QG1 ILE 56 - QG2 ILE 56 2.11 +/- 0.02 99.876% * 98.7886% (1.00 10.00 4.63 117.09) = 100.000% kept T QD LYS+ 106 - QG2 ILE 56 10.33 +/- 0.89 0.008% * 0.4809% (0.49 10.00 0.02 0.02) = 0.000% HB3 MET 92 - QG2 ILE 56 6.80 +/- 0.59 0.106% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - QG2 ILE 56 15.72 +/- 0.45 0.001% * 0.5197% (0.53 10.00 0.02 0.02) = 0.000% HB ILE 89 - QG2 ILE 56 11.68 +/- 0.48 0.004% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QG2 ILE 56 11.06 +/- 0.45 0.005% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QG2 ILE 56 16.45 +/- 0.78 0.000% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 573 (4.38, 1.72, 31.79 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.76, residual support = 117.1: * O T HA ILE 56 - QG1 ILE 56 2.67 +/- 0.08 99.669% * 98.1263% (1.00 10.00 3.76 117.09) = 99.999% kept T HA ASP- 113 - QG1 ILE 56 8.76 +/- 0.31 0.083% * 0.6348% (0.65 10.00 0.02 0.02) = 0.001% HA PRO 58 - QG1 ILE 56 7.31 +/- 0.15 0.240% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% T HA LYS+ 99 - QG1 ILE 56 16.35 +/- 0.37 0.002% * 0.9282% (0.95 10.00 0.02 0.02) = 0.000% HA LEU 123 - QG1 ILE 56 15.41 +/- 0.41 0.003% * 0.0962% (0.98 1.00 0.02 0.02) = 0.000% HA LEU 40 - QG1 ILE 56 15.99 +/- 0.40 0.002% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HA ASN 35 - QG1 ILE 56 21.22 +/- 0.79 0.000% * 0.0979% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QG1 ILE 56 18.42 +/- 0.82 0.001% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HA SER 13 - QG1 ILE 56 24.33 +/- 1.03 0.000% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 574 (1.88, 1.72, 31.79 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 4.46, residual support = 117.1: * O T HB ILE 56 - QG1 ILE 56 2.30 +/- 0.03 99.807% * 98.6066% (1.00 10.00 4.46 117.09) = 100.000% kept T QB LYS+ 106 - QG1 ILE 56 8.32 +/- 0.46 0.048% * 0.7536% (0.76 10.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG1 ILE 56 7.79 +/- 0.29 0.069% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QG1 ILE 56 8.72 +/- 0.45 0.036% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG1 ILE 56 9.20 +/- 0.46 0.026% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG1 ILE 56 10.86 +/- 0.36 0.009% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG1 ILE 56 14.15 +/- 0.60 0.002% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG1 ILE 56 17.43 +/- 0.60 0.001% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG1 ILE 56 15.24 +/- 0.42 0.001% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QG1 ILE 56 17.80 +/- 0.55 0.000% * 0.0716% (0.73 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QG1 ILE 56 18.61 +/- 0.51 0.000% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG1 ILE 56 21.33 +/- 1.66 0.000% * 0.0952% (0.97 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG1 ILE 56 17.89 +/- 0.68 0.000% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 575 (1.27, 1.72, 31.79 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.63, residual support = 117.1: * O T QG2 ILE 56 - QG1 ILE 56 2.11 +/- 0.02 99.968% * 98.4757% (1.00 10.00 4.63 117.09) = 100.000% kept QB ALA 91 - QG1 ILE 56 9.06 +/- 0.38 0.016% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - QG1 ILE 56 9.59 +/- 0.77 0.013% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QG1 ILE 56 22.22 +/- 2.01 0.000% * 0.9315% (0.95 10.00 0.02 0.02) = 0.000% QB ALA 34 - QG1 ILE 56 14.80 +/- 0.39 0.001% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QG1 ILE 56 17.46 +/- 0.44 0.000% * 0.2192% (0.22 10.00 0.02 0.02) = 0.000% QG2 THR 39 - QG1 ILE 56 15.30 +/- 0.63 0.001% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QG1 ILE 56 17.20 +/- 0.49 0.000% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QG1 ILE 56 16.32 +/- 0.63 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 71 - QG1 ILE 56 17.42 +/- 0.72 0.000% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 576 (1.72, 1.72, 31.79 ppm): 1 diagonal assignment: * QG1 ILE 56 - QG1 ILE 56 (1.00) kept Peak 583 (4.41, 3.81, 50.93 ppm): 11 chemical-shift based assignments, quality = 0.93, support = 6.59, residual support = 141.1: * O T HA PRO 58 - HD2 PRO 58 3.79 +/- 0.00 53.466% * 96.7944% (0.95 10.00 6.70 144.52) = 97.654% kept HA ILE 56 - HD2 PRO 58 3.89 +/- 0.20 46.336% * 2.6830% (0.26 1.00 1.99 0.02) = 2.346% kept HA THR 46 - HD2 PRO 58 10.10 +/- 0.83 0.166% * 0.0587% (0.57 1.00 0.02 0.02) = 0.000% HA GLN 17 - HD2 PRO 58 14.18 +/- 0.83 0.021% * 0.0509% (0.50 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HD2 PRO 58 19.88 +/- 0.80 0.003% * 0.0966% (0.94 1.00 0.02 0.02) = 0.000% HA LEU 40 - HD2 PRO 58 21.29 +/- 0.24 0.002% * 0.0934% (0.91 1.00 0.02 0.02) = 0.000% HA LEU 123 - HD2 PRO 58 18.37 +/- 0.44 0.004% * 0.0363% (0.36 1.00 0.02 0.02) = 0.000% HA SER 13 - HD2 PRO 58 26.22 +/- 1.28 0.001% * 0.0966% (0.94 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HD2 PRO 58 22.13 +/- 0.47 0.001% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HA SER 37 - HD2 PRO 58 28.48 +/- 0.54 0.000% * 0.0509% (0.50 1.00 0.02 0.02) = 0.000% HA ASN 35 - HD2 PRO 58 27.11 +/- 1.03 0.000% * 0.0241% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 584 (2.35, 3.81, 50.93 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 6.62, residual support = 144.5: * O T HB2 PRO 58 - HD2 PRO 58 4.01 +/- 0.24 99.408% * 99.3830% (0.95 10.00 6.62 144.52) = 100.000% kept HB2 GLN 116 - HD2 PRO 58 10.75 +/- 0.51 0.293% * 0.0563% (0.54 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HD2 PRO 58 10.78 +/- 0.62 0.278% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HD2 PRO 58 16.77 +/- 0.47 0.020% * 0.0722% (0.69 1.00 0.02 0.02) = 0.000% T HB2 GLU- 100 - HD2 PRO 58 26.80 +/- 0.26 0.001% * 0.4456% (0.42 10.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HD2 PRO 58 29.36 +/- 0.79 0.001% * 0.0276% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.09 A, kept. Peak 585 (1.89, 3.81, 50.93 ppm): 12 chemical-shift based assignments, quality = 0.79, support = 7.04, residual support = 144.5: * O T HB3 PRO 58 - HD2 PRO 58 3.65 +/- 0.24 89.374% * 97.3078% (0.79 10.00 7.04 144.52) = 99.991% kept HB ILE 56 - HD2 PRO 58 5.64 +/- 0.11 7.008% * 0.0973% (0.79 1.00 0.02 0.02) = 0.008% HG2 ARG+ 54 - HD2 PRO 58 6.57 +/- 0.68 3.553% * 0.0180% (0.15 1.00 0.02 0.02) = 0.001% HB2 MET 92 - HD2 PRO 58 14.63 +/- 0.60 0.024% * 0.1124% (0.91 1.00 0.02 0.02) = 0.000% T HB3 GLN 30 - HD2 PRO 58 21.56 +/- 0.74 0.002% * 1.1650% (0.95 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HD2 PRO 58 14.95 +/- 0.46 0.020% * 0.0479% (0.39 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - HD2 PRO 58 26.81 +/- 2.41 0.001% * 1.1020% (0.89 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 PRO 58 18.77 +/- 1.55 0.006% * 0.0360% (0.29 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 PRO 58 17.11 +/- 0.43 0.009% * 0.0204% (0.17 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HD2 PRO 58 21.45 +/- 0.79 0.002% * 0.0437% (0.36 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HD2 PRO 58 22.45 +/- 0.74 0.002% * 0.0290% (0.24 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HD2 PRO 58 32.02 +/- 1.42 0.000% * 0.0204% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 4 structures by 0.25 A, kept. Peak 586 (2.08, 3.81, 50.93 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 6.62, residual support = 144.5: * O T HG2 PRO 58 - HD2 PRO 58 2.85 +/- 0.18 99.799% * 98.7160% (0.95 10.00 6.62 144.52) = 100.000% kept T HG3 PRO 52 - HD2 PRO 58 10.63 +/- 0.61 0.042% * 0.9872% (0.95 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HD2 PRO 58 8.65 +/- 0.92 0.157% * 0.0305% (0.29 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HD2 PRO 58 22.73 +/- 1.84 0.000% * 0.0978% (0.94 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HD2 PRO 58 20.13 +/- 1.27 0.001% * 0.0370% (0.36 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HD2 PRO 58 31.77 +/- 1.95 0.000% * 0.0968% (0.93 1.00 0.02 0.02) = 0.000% HB VAL 24 - HD2 PRO 58 23.81 +/- 0.90 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB GLN 32 - HD2 PRO 58 25.23 +/- 0.60 0.000% * 0.0195% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 587 (3.81, 3.81, 50.93 ppm): 1 diagonal assignment: * HD2 PRO 58 - HD2 PRO 58 (0.89) kept Peak 588 (4.41, 4.41, 66.06 ppm): 1 diagonal assignment: * HA PRO 58 - HA PRO 58 (1.00) kept Peak 589 (2.35, 4.41, 66.06 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 144.5: * O T HB2 PRO 58 - HA PRO 58 2.65 +/- 0.17 99.971% * 99.2784% (1.00 10.00 5.98 144.52) = 100.000% kept T HB2 GLN 116 - HA PRO 58 10.94 +/- 0.54 0.022% * 0.5621% (0.57 10.00 0.02 0.02) = 0.000% HB3 PHE 97 - HA PRO 58 15.53 +/- 0.55 0.003% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA PRO 58 14.15 +/- 0.64 0.005% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HA PRO 58 24.97 +/- 0.28 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA PRO 58 28.90 +/- 0.80 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 590 (1.89, 4.41, 66.06 ppm): 12 chemical-shift based assignments, quality = 0.835, support = 6.21, residual support = 144.5: * O T HB3 PRO 58 - HA PRO 58 2.39 +/- 0.17 99.907% * 98.4544% (0.84 10.00 6.21 144.52) = 99.999% kept T HB ILE 56 - HA PRO 58 8.38 +/- 0.06 0.059% * 0.9845% (0.84 10.00 0.02 0.02) = 0.001% HG2 ARG+ 54 - HA PRO 58 9.63 +/- 0.68 0.030% * 0.0182% (0.15 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA PRO 58 17.07 +/- 0.62 0.001% * 0.1138% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA PRO 58 15.27 +/- 0.41 0.002% * 0.0485% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA PRO 58 19.99 +/- 0.81 0.000% * 0.1179% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA PRO 58 16.24 +/- 0.58 0.001% * 0.0206% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA PRO 58 24.42 +/- 2.64 0.000% * 0.1115% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA PRO 58 20.47 +/- 0.85 0.000% * 0.0294% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA PRO 58 21.48 +/- 1.37 0.000% * 0.0364% (0.31 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA PRO 58 22.67 +/- 0.75 0.000% * 0.0442% (0.38 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA PRO 58 28.89 +/- 1.39 0.000% * 0.0206% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 591 (2.08, 4.41, 66.06 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 144.5: * O T HG2 PRO 58 - HA PRO 58 3.96 +/- 0.03 99.693% * 98.7160% (1.00 10.00 5.98 144.52) = 99.999% kept T HG3 PRO 52 - HA PRO 58 13.97 +/- 0.74 0.055% * 0.9872% (1.00 10.00 0.02 0.02) = 0.001% HB2 PRO 93 - HA PRO 58 11.13 +/- 0.67 0.217% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA PRO 58 16.61 +/- 1.37 0.021% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HA PRO 58 19.79 +/- 1.78 0.008% * 0.0978% (0.99 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HA PRO 58 28.59 +/- 2.00 0.001% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% QB GLN 32 - HA PRO 58 23.69 +/- 0.66 0.002% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 24 - HA PRO 58 23.91 +/- 0.89 0.002% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.29 A, kept. Peak 592 (3.81, 4.41, 66.06 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.7, residual support = 144.5: * O T HD2 PRO 58 - HA PRO 58 3.79 +/- 0.00 99.663% * 98.5403% (0.95 10.00 6.70 144.52) = 100.000% kept HB2 CYS 53 - HA PRO 58 10.05 +/- 0.86 0.333% * 0.0355% (0.34 1.00 0.02 0.02) = 0.000% T HA GLU- 100 - HA PRO 58 23.85 +/- 0.78 0.002% * 1.0325% (0.99 10.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HA PRO 58 24.30 +/- 1.27 0.002% * 0.2896% (0.28 10.00 0.02 0.02) = 0.000% HA VAL 83 - HA PRO 58 24.58 +/- 0.71 0.001% * 0.1021% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.11 A, kept. Peak 593 (4.41, 2.35, 31.07 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 144.5: * O T HA PRO 58 - HB2 PRO 58 2.65 +/- 0.17 98.840% * 99.4356% (1.00 10.00 5.98 144.52) = 100.000% kept HA ILE 56 - HB2 PRO 58 5.73 +/- 0.31 1.141% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 PRO 58 13.26 +/- 0.67 0.007% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB2 PRO 58 13.18 +/- 0.78 0.007% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 PRO 58 15.20 +/- 0.93 0.003% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB2 PRO 58 18.82 +/- 0.76 0.001% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB2 PRO 58 20.22 +/- 0.66 0.001% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 PRO 58 25.01 +/- 1.26 0.000% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 PRO 58 21.01 +/- 0.91 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 PRO 58 27.35 +/- 0.78 0.000% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB2 PRO 58 26.54 +/- 1.41 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 594 (2.35, 2.35, 31.07 ppm): 1 diagonal assignment: * HB2 PRO 58 - HB2 PRO 58 (1.00) kept Peak 595 (1.89, 2.35, 31.07 ppm): 12 chemical-shift based assignments, quality = 0.835, support = 4.22, residual support = 144.5: * O T HB3 PRO 58 - HB2 PRO 58 1.75 +/- 0.00 99.987% * 98.9371% (0.84 10.00 4.22 144.52) = 100.000% kept HB ILE 56 - HB2 PRO 58 8.30 +/- 0.16 0.009% * 0.0989% (0.84 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 PRO 58 10.24 +/- 1.05 0.003% * 0.0183% (0.15 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 PRO 58 17.53 +/- 0.44 0.000% * 0.1143% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 PRO 58 15.38 +/- 0.63 0.000% * 0.0487% (0.41 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HB2 PRO 58 24.26 +/- 0.82 0.000% * 0.4446% (0.38 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 PRO 58 16.08 +/- 1.09 0.000% * 0.0207% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 PRO 58 21.99 +/- 0.80 0.000% * 0.1184% (1.00 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 PRO 58 25.53 +/- 2.70 0.000% * 0.1120% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 PRO 58 22.33 +/- 1.30 0.000% * 0.0366% (0.31 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 PRO 58 22.14 +/- 0.88 0.000% * 0.0295% (0.25 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB2 PRO 58 30.80 +/- 1.43 0.000% * 0.0207% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 596 (2.08, 2.35, 31.07 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 144.5: * O T HG2 PRO 58 - HB2 PRO 58 2.49 +/- 0.28 99.983% * 98.7160% (1.00 10.00 4.00 144.52) = 100.000% kept T HG3 PRO 52 - HB2 PRO 58 14.08 +/- 0.63 0.004% * 0.9872% (1.00 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB2 PRO 58 11.65 +/- 0.81 0.012% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HB2 PRO 58 17.73 +/- 1.30 0.001% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HB2 PRO 58 21.91 +/- 1.74 0.000% * 0.0978% (0.99 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HB2 PRO 58 30.44 +/- 2.08 0.000% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% QB GLN 32 - HB2 PRO 58 25.33 +/- 0.67 0.000% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 24 - HB2 PRO 58 25.80 +/- 0.84 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.02 A, kept. Peak 597 (3.81, 2.35, 31.07 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.62, residual support = 144.5: * O T HD2 PRO 58 - HB2 PRO 58 4.01 +/- 0.24 99.748% * 98.5403% (0.95 10.00 6.62 144.52) = 100.000% kept HB2 CYS 53 - HB2 PRO 58 11.05 +/- 0.73 0.247% * 0.0355% (0.34 1.00 0.02 0.02) = 0.000% T HA GLU- 100 - HB2 PRO 58 24.82 +/- 0.97 0.002% * 1.0325% (0.99 10.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HB2 PRO 58 25.53 +/- 1.39 0.002% * 0.2896% (0.28 10.00 0.02 0.02) = 0.000% HA VAL 83 - HB2 PRO 58 26.14 +/- 0.67 0.001% * 0.1021% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.19 A, kept. Peak 598 (4.41, 1.89, 31.07 ppm): 11 chemical-shift based assignments, quality = 0.835, support = 6.21, residual support = 144.5: * O T HA PRO 58 - HB3 PRO 58 2.39 +/- 0.17 99.524% * 99.1888% (0.84 10.00 6.21 144.52) = 99.999% kept T HA ILE 56 - HB3 PRO 58 6.08 +/- 0.26 0.465% * 0.2758% (0.23 10.00 0.02 0.02) = 0.001% HA THR 46 - HB3 PRO 58 13.22 +/- 0.81 0.004% * 0.0602% (0.51 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB3 PRO 58 13.18 +/- 0.79 0.004% * 0.0522% (0.44 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB3 PRO 58 16.07 +/- 0.66 0.001% * 0.0372% (0.31 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB3 PRO 58 18.92 +/- 0.80 0.000% * 0.0990% (0.83 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 PRO 58 20.92 +/- 0.39 0.000% * 0.0957% (0.81 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 PRO 58 25.05 +/- 1.39 0.000% * 0.0990% (0.83 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 PRO 58 21.78 +/- 0.60 0.000% * 0.0153% (0.13 1.00 0.02 0.02) = 0.000% HA SER 37 - HB3 PRO 58 27.82 +/- 0.70 0.000% * 0.0522% (0.44 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB3 PRO 58 27.13 +/- 1.18 0.000% * 0.0247% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 599 (2.35, 1.89, 31.07 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 4.22, residual support = 144.5: * O T HB2 PRO 58 - HB3 PRO 58 1.75 +/- 0.00 99.996% * 99.1367% (0.84 10.00 4.22 144.52) = 100.000% kept HB2 GLN 116 - HB3 PRO 58 9.86 +/- 0.93 0.004% * 0.0561% (0.47 1.00 0.02 0.02) = 0.000% T HB3 PHE 97 - HB3 PRO 58 16.79 +/- 0.56 0.000% * 0.7199% (0.61 10.00 0.02 0.02) = 0.000% HG2 PRO 52 - HB3 PRO 58 14.21 +/- 0.64 0.000% * 0.0153% (0.13 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HB3 PRO 58 26.48 +/- 0.41 0.000% * 0.0444% (0.37 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HB3 PRO 58 31.10 +/- 0.77 0.000% * 0.0276% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 2.43 A violated in 0 structures by 0.00 A, kept. Peak 600 (1.89, 1.89, 31.07 ppm): 1 diagonal assignment: * HB3 PRO 58 - HB3 PRO 58 (0.70) kept Peak 601 (2.08, 1.89, 31.07 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 4.22, residual support = 144.5: * O T HG2 PRO 58 - HB3 PRO 58 2.76 +/- 0.30 99.970% * 97.0168% (0.84 10.00 4.22 144.52) = 100.000% kept T HG3 PRO 52 - HB3 PRO 58 14.04 +/- 0.57 0.007% * 0.9702% (0.84 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB3 PRO 58 11.83 +/- 0.85 0.020% * 0.0299% (0.26 1.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HB3 PRO 58 21.87 +/- 1.78 0.001% * 0.9616% (0.83 10.00 0.02 0.02) = 0.000% T HG2 MET 11 - HB3 PRO 58 30.46 +/- 2.09 0.000% * 0.9510% (0.82 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - HB3 PRO 58 18.11 +/- 1.30 0.002% * 0.0364% (0.31 1.00 0.02 0.02) = 0.000% QB GLN 32 - HB3 PRO 58 25.67 +/- 0.64 0.000% * 0.0192% (0.17 1.00 0.02 0.02) = 0.000% HB VAL 24 - HB3 PRO 58 25.94 +/- 0.87 0.000% * 0.0150% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.39 A, kept. Peak 602 (3.81, 1.89, 31.07 ppm): 5 chemical-shift based assignments, quality = 0.79, support = 7.04, residual support = 144.5: * O T HD2 PRO 58 - HB3 PRO 58 3.65 +/- 0.24 99.827% * 98.5403% (0.79 10.00 7.04 144.52) = 100.000% kept HB2 CYS 53 - HB3 PRO 58 10.79 +/- 0.76 0.170% * 0.0355% (0.28 1.00 0.02 0.02) = 0.000% T HA GLU- 100 - HB3 PRO 58 25.54 +/- 0.73 0.001% * 1.0325% (0.83 10.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HB3 PRO 58 26.13 +/- 1.24 0.001% * 0.2896% (0.23 10.00 0.02 0.02) = 0.000% HA VAL 83 - HB3 PRO 58 26.29 +/- 0.72 0.001% * 0.1021% (0.82 1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.07 A, kept. Peak 603 (4.41, 2.08, 28.60 ppm): 22 chemical-shift based assignments, quality = 0.993, support = 5.92, residual support = 143.0: * O T HA PRO 58 - HG2 PRO 58 3.96 +/- 0.03 45.644% * 97.3619% (1.00 10.00 5.98 144.52) = 98.975% kept HA ILE 56 - HG2 PRO 58 3.90 +/- 0.39 52.352% * 0.8769% (0.28 1.00 0.65 0.02) = 1.022% kept HA THR 46 - HG3 PRO 52 7.51 +/- 1.23 1.552% * 0.0478% (0.49 1.00 0.02 0.02) = 0.002% T HA PRO 58 - HG3 PRO 52 13.97 +/- 0.74 0.024% * 0.7882% (0.81 10.00 0.02 0.02) = 0.000% HA ILE 56 - HG3 PRO 52 9.19 +/- 0.82 0.331% * 0.0219% (0.23 1.00 0.02 0.02) = 0.000% HA THR 46 - HG2 PRO 58 12.11 +/- 0.57 0.058% * 0.0591% (0.61 1.00 0.02 0.02) = 0.000% HA GLN 17 - HG2 PRO 58 14.77 +/- 0.79 0.018% * 0.0512% (0.53 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG2 PRO 58 16.42 +/- 0.72 0.009% * 0.0365% (0.38 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG2 PRO 58 20.40 +/- 0.77 0.003% * 0.0971% (1.00 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG2 PRO 58 20.87 +/- 0.50 0.002% * 0.0940% (0.97 1.00 0.02 0.02) = 0.000% HA GLN 17 - HG3 PRO 52 21.74 +/- 1.37 0.002% * 0.0415% (0.43 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG3 PRO 52 25.10 +/- 1.28 0.001% * 0.0761% (0.78 1.00 0.02 0.02) = 0.000% HA SER 13 - HG2 PRO 58 26.73 +/- 1.24 0.001% * 0.0971% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG3 PRO 52 26.64 +/- 1.44 0.001% * 0.0786% (0.81 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG2 PRO 58 21.54 +/- 0.69 0.002% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG3 PRO 52 25.72 +/- 1.00 0.001% * 0.0296% (0.30 1.00 0.02 0.02) = 0.000% HA SER 37 - HG2 PRO 58 28.45 +/- 0.67 0.000% * 0.0512% (0.53 1.00 0.02 0.02) = 0.000% HA SER 13 - HG3 PRO 52 33.07 +/- 1.74 0.000% * 0.0786% (0.81 1.00 0.02 0.02) = 0.000% HA ASN 35 - HG2 PRO 58 27.18 +/- 1.26 0.000% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG3 PRO 52 25.53 +/- 1.23 0.001% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% HA SER 37 - HG3 PRO 52 33.01 +/- 1.39 0.000% * 0.0415% (0.43 1.00 0.02 0.02) = 0.000% HA ASN 35 - HG3 PRO 52 29.82 +/- 1.59 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.01 A, kept. Peak 604 (2.35, 2.08, 28.60 ppm): 12 chemical-shift based assignments, quality = 0.596, support = 4.92, residual support = 172.8: * O T HB2 PRO 58 - HG2 PRO 58 2.49 +/- 0.28 12.718% * 87.8577% (1.00 10.00 4.00 144.52) = 53.845% kept O T HG2 PRO 52 - HG3 PRO 52 1.75 +/- 0.00 87.271% * 10.9746% (0.12 10.00 5.99 205.76) = 46.154% kept HB2 GLN 116 - HG2 PRO 58 8.22 +/- 0.81 0.010% * 0.0497% (0.57 1.00 0.02 0.02) = 0.000% T HB2 PRO 58 - HG3 PRO 52 14.08 +/- 0.63 0.000% * 0.7113% (0.81 10.00 0.02 0.02) = 0.000% T HG2 PRO 52 - HG2 PRO 58 12.19 +/- 0.77 0.001% * 0.1356% (0.15 10.00 0.02 0.02) = 0.000% HB3 PHE 97 - HG2 PRO 58 16.01 +/- 0.82 0.000% * 0.0638% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HG3 PRO 52 15.84 +/- 1.17 0.000% * 0.0403% (0.46 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HG3 PRO 52 19.73 +/- 1.27 0.000% * 0.0516% (0.59 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HG2 PRO 58 26.17 +/- 0.62 0.000% * 0.0394% (0.45 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HG3 PRO 52 29.58 +/- 1.36 0.000% * 0.0319% (0.36 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG3 PRO 52 28.18 +/- 1.69 0.000% * 0.0198% (0.23 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 PRO 58 31.03 +/- 0.66 0.000% * 0.0244% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 605 (1.89, 2.08, 28.60 ppm): 24 chemical-shift based assignments, quality = 0.835, support = 4.22, residual support = 144.5: * O T HB3 PRO 58 - HG2 PRO 58 2.76 +/- 0.30 97.171% * 96.9979% (0.84 10.00 4.22 144.52) = 99.998% kept HB ILE 56 - HG2 PRO 58 6.34 +/- 0.29 0.811% * 0.0970% (0.84 1.00 0.02 0.02) = 0.001% HB ILE 56 - HG3 PRO 52 6.74 +/- 0.93 0.919% * 0.0785% (0.68 1.00 0.02 0.02) = 0.001% HB2 MET 92 - HG3 PRO 52 6.87 +/- 1.12 0.650% * 0.0907% (0.78 1.00 0.02 0.02) = 0.001% T HB3 PRO 58 - HG3 PRO 52 14.04 +/- 0.57 0.007% * 0.7853% (0.68 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 PRO 52 9.94 +/- 2.40 0.151% * 0.0290% (0.25 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 PRO 52 8.48 +/- 0.68 0.162% * 0.0145% (0.12 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 PRO 58 9.02 +/- 1.02 0.103% * 0.0179% (0.15 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG3 PRO 52 17.10 +/- 1.28 0.002% * 0.3528% (0.30 10.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 PRO 58 15.77 +/- 0.43 0.003% * 0.1121% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 PRO 52 14.02 +/- 0.81 0.007% * 0.0387% (0.33 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 PRO 58 14.57 +/- 0.52 0.006% * 0.0477% (0.41 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 PRO 58 23.54 +/- 0.66 0.000% * 0.4358% (0.38 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 PRO 58 15.89 +/- 0.90 0.004% * 0.0203% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 PRO 58 22.56 +/- 0.81 0.000% * 0.1161% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 PRO 52 23.98 +/- 1.59 0.000% * 0.0940% (0.81 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 PRO 58 20.64 +/- 1.33 0.001% * 0.0358% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 PRO 58 26.42 +/- 2.47 0.000% * 0.1099% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 PRO 52 19.65 +/- 1.18 0.001% * 0.0165% (0.14 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 PRO 58 22.97 +/- 0.86 0.000% * 0.0290% (0.25 1.00 0.02 0.02) = 0.000% T HG3 MET 11 - HG2 PRO 58 32.54 +/- 1.45 0.000% * 0.2034% (0.18 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 PRO 52 30.99 +/- 2.43 0.000% * 0.0889% (0.77 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG3 PRO 52 25.77 +/- 1.30 0.000% * 0.0234% (0.20 1.00 0.02 0.02) = 0.000% T HG3 MET 11 - HG3 PRO 52 38.70 +/- 2.74 0.000% * 0.1646% (0.14 10.00 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.38 A, kept. Peak 606 (2.08, 2.08, 28.60 ppm): 2 diagonal assignments: * HG2 PRO 58 - HG2 PRO 58 (1.00) kept HG3 PRO 52 - HG3 PRO 52 (0.81) kept Peak 607 (3.81, 2.08, 28.60 ppm): 10 chemical-shift based assignments, quality = 0.946, support = 6.62, residual support = 144.5: * O T HD2 PRO 58 - HG2 PRO 58 2.85 +/- 0.18 97.944% * 98.7117% (0.95 10.00 6.62 144.52) = 99.999% kept HB2 CYS 53 - HG3 PRO 52 5.91 +/- 0.78 1.941% * 0.0288% (0.28 1.00 0.02 51.63) = 0.001% T HD2 PRO 58 - HG3 PRO 52 10.63 +/- 0.61 0.041% * 0.7991% (0.77 10.00 0.02 0.02) = 0.000% HB2 CYS 53 - HG2 PRO 58 9.65 +/- 0.57 0.071% * 0.0356% (0.34 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG3 PRO 52 18.71 +/- 2.24 0.002% * 0.0828% (0.79 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG2 PRO 58 25.29 +/- 0.72 0.000% * 0.1023% (0.98 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HG2 PRO 58 25.41 +/- 0.75 0.000% * 0.1034% (0.99 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HG3 PRO 52 28.89 +/- 1.25 0.000% * 0.0837% (0.80 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HG2 PRO 58 26.37 +/- 1.11 0.000% * 0.0290% (0.28 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HG3 PRO 52 30.41 +/- 1.30 0.000% * 0.0235% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 608 (4.35, 4.35, 60.90 ppm): 1 diagonal assignment: * HA PHE 59 - HA PHE 59 (1.00) kept Peak 609 (3.32, 4.35, 60.90 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.29, residual support = 56.4: * O T HB2 PHE 59 - HA PHE 59 3.06 +/- 0.01 99.664% * 99.6348% (1.00 10.00 3.29 56.38) = 100.000% kept QB PHE 55 - HA PHE 59 8.38 +/- 0.28 0.240% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HA PHE 59 11.49 +/- 0.81 0.040% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA PHE 59 12.65 +/- 0.64 0.021% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HA PHE 59 12.72 +/- 1.03 0.022% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HA PHE 59 13.77 +/- 0.27 0.012% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 610 (3.16, 4.35, 60.90 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.98, residual support = 56.4: * O T HB3 PHE 59 - HA PHE 59 2.46 +/- 0.06 100.000% * 99.9552% (1.00 10.00 3.98 56.38) = 100.000% kept HB3 TRP 49 - HA PHE 59 20.41 +/- 0.62 0.000% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 611 (4.35, 3.32, 39.73 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.29, residual support = 56.4: * O T HA PHE 59 - HB2 PHE 59 3.06 +/- 0.01 99.916% * 99.8386% (1.00 10.00 3.29 56.38) = 100.000% kept HA ASP- 113 - HB2 PHE 59 10.07 +/- 0.23 0.079% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 PHE 59 17.23 +/- 0.59 0.003% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA TRP 87 - HB2 PHE 59 22.95 +/- 0.73 0.001% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB2 PHE 59 22.85 +/- 1.09 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 612 (3.32, 3.32, 39.73 ppm): 1 diagonal assignment: * HB2 PHE 59 - HB2 PHE 59 (1.00) kept Peak 613 (3.16, 3.32, 39.73 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 56.4: * O T HB3 PHE 59 - HB2 PHE 59 1.75 +/- 0.00 100.000% * 99.9552% (1.00 10.00 3.44 56.38) = 100.000% kept HB3 TRP 49 - HB2 PHE 59 17.83 +/- 0.52 0.000% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 614 (4.35, 3.16, 39.73 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.98, residual support = 56.4: * O T HA PHE 59 - HB3 PHE 59 2.46 +/- 0.06 99.941% * 99.8386% (1.00 10.00 3.98 56.38) = 100.000% kept HA ASP- 113 - HB3 PHE 59 8.52 +/- 0.24 0.058% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 PHE 59 17.63 +/- 0.51 0.001% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA TRP 87 - HB3 PHE 59 24.14 +/- 0.79 0.000% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB3 PHE 59 23.69 +/- 1.10 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 615 (3.32, 3.16, 39.73 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 56.4: * O T HB2 PHE 59 - HB3 PHE 59 1.75 +/- 0.00 99.963% * 99.6348% (1.00 10.00 3.44 56.38) = 100.000% kept QB PHE 55 - HB3 PHE 59 6.78 +/- 0.32 0.031% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HB3 PHE 59 10.01 +/- 0.71 0.003% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HB3 PHE 59 11.63 +/- 0.28 0.001% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HB3 PHE 59 11.96 +/- 0.84 0.001% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HB3 PHE 59 14.75 +/- 0.58 0.000% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 616 (3.16, 3.16, 39.73 ppm): 1 diagonal assignment: * HB3 PHE 59 - HB3 PHE 59 (1.00) kept Peak 617 (3.92, 3.92, 62.21 ppm): 1 diagonal assignment: * HA PHE 60 - HA PHE 60 (1.00) kept Peak 618 (3.40, 3.92, 62.21 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 70.5: * O T HB2 PHE 60 - HA PHE 60 2.94 +/- 0.08 99.999% * 99.9010% (1.00 10.00 4.00 70.53) = 100.000% kept HB2 TRP 87 - HA PHE 60 21.50 +/- 0.58 0.001% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 619 (2.97, 3.92, 62.21 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 70.5: * O T HB3 PHE 60 - HA PHE 60 2.75 +/- 0.26 99.928% * 99.7797% (1.00 10.00 4.00 70.53) = 100.000% kept HB2 PHE 97 - HA PHE 60 10.02 +/- 0.47 0.048% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA PHE 60 12.20 +/- 1.13 0.018% * 0.0944% (0.95 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HA PHE 60 14.82 +/- 0.68 0.004% * 0.0486% (0.49 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HA PHE 60 20.27 +/- 1.55 0.001% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 620 (3.92, 3.40, 40.02 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 70.5: * O T HA PHE 60 - HB2 PHE 60 2.94 +/- 0.08 99.916% * 99.8400% (1.00 10.00 4.00 70.53) = 100.000% kept HB THR 94 - HB2 PHE 60 11.00 +/- 1.10 0.044% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% QB SER 117 - HB2 PHE 60 12.81 +/- 0.75 0.016% * 0.0606% (0.61 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 PHE 60 13.54 +/- 0.63 0.011% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% QB SER 48 - HB2 PHE 60 13.97 +/- 0.77 0.010% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 PHE 60 15.75 +/- 0.66 0.004% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 621 (3.40, 3.40, 40.02 ppm): 1 diagonal assignment: * HB2 PHE 60 - HB2 PHE 60 (1.00) kept Peak 622 (2.97, 3.40, 40.02 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 70.5: * O T HB3 PHE 60 - HB2 PHE 60 1.75 +/- 0.00 99.998% * 99.7797% (1.00 10.00 4.00 70.53) = 100.000% kept QE LYS+ 106 - HB2 PHE 60 13.16 +/- 1.72 0.001% * 0.0944% (0.95 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HB2 PHE 60 12.11 +/- 0.72 0.001% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HB2 PHE 60 14.42 +/- 0.67 0.000% * 0.0486% (0.49 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HB2 PHE 60 21.59 +/- 1.49 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 623 (3.92, 2.97, 40.02 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 70.5: * O T HA PHE 60 - HB3 PHE 60 2.75 +/- 0.26 99.942% * 99.8400% (1.00 10.00 4.00 70.53) = 100.000% kept HB THR 94 - HB3 PHE 60 10.83 +/- 1.26 0.030% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% QB SER 117 - HB3 PHE 60 12.83 +/- 0.60 0.011% * 0.0606% (0.61 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB3 PHE 60 13.91 +/- 0.57 0.007% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% QB SER 48 - HB3 PHE 60 14.09 +/- 0.84 0.007% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HB3 PHE 60 15.59 +/- 0.50 0.003% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 624 (3.40, 2.97, 40.02 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 70.5: * O T HB2 PHE 60 - HB3 PHE 60 1.75 +/- 0.00 100.000% * 99.9010% (1.00 10.00 4.00 70.53) = 100.000% kept HB2 TRP 87 - HB3 PHE 60 20.42 +/- 1.09 0.000% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 625 (2.97, 2.97, 40.02 ppm): 1 diagonal assignment: * HB3 PHE 60 - HB3 PHE 60 (1.00) kept Peak 626 (3.74, 3.74, 54.57 ppm): 1 diagonal assignment: * HA ALA 61 - HA ALA 61 (1.00) kept Peak 627 (1.43, 3.74, 54.57 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 2.21, residual support = 17.9: * O T QB ALA 61 - HA ALA 61 2.13 +/- 0.02 99.876% * 98.4786% (1.00 10.00 2.21 17.89) = 100.000% kept QG LYS+ 66 - HA ALA 61 7.22 +/- 0.61 0.073% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% T QB ALA 110 - HA ALA 61 11.98 +/- 0.42 0.003% * 0.9091% (0.92 10.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA ALA 61 9.48 +/- 0.71 0.014% * 0.0950% (0.97 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA ALA 61 11.13 +/- 0.88 0.006% * 0.0854% (0.87 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA ALA 61 9.47 +/- 0.66 0.014% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 73 - HA ALA 61 12.08 +/- 0.86 0.003% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HA ALA 61 10.39 +/- 0.43 0.008% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA ALA 61 13.30 +/- 0.85 0.002% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA ALA 61 19.36 +/- 1.55 0.000% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 61 16.42 +/- 1.15 0.001% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 61 18.39 +/- 1.00 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ALA 61 23.13 +/- 1.13 0.000% * 0.0518% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 628 (3.74, 1.43, 17.92 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 2.21, residual support = 17.9: * O T HA ALA 61 - QB ALA 61 2.13 +/- 0.02 99.403% * 98.9510% (1.00 10.00 2.21 17.89) = 100.000% kept HD3 PRO 58 - QB ALA 61 5.37 +/- 0.25 0.407% * 0.0444% (0.45 1.00 0.02 1.13) = 0.000% HD3 PRO 58 - QB ALA 110 6.24 +/- 0.46 0.175% * 0.0328% (0.33 1.00 0.02 0.02) = 0.000% T HA ALA 61 - QB ALA 110 11.98 +/- 0.42 0.003% * 0.7322% (0.74 10.00 0.02 0.02) = 0.000% HD2 PRO 68 - QB ALA 61 11.05 +/- 0.63 0.006% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% HA VAL 75 - QB ALA 61 12.13 +/- 0.59 0.003% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HA VAL 75 - QB ALA 110 13.04 +/- 0.61 0.002% * 0.0163% (0.16 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - QB ALA 110 19.13 +/- 0.68 0.000% * 0.0693% (0.70 1.00 0.02 0.02) = 0.000% HA VAL 24 - QB ALA 61 17.10 +/- 0.66 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HA VAL 24 - QB ALA 110 18.09 +/- 0.60 0.000% * 0.0163% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 629 (1.43, 1.43, 17.92 ppm): 2 diagonal assignments: * QB ALA 61 - QB ALA 61 (1.00) kept QB ALA 110 - QB ALA 110 (0.68) kept Peak 630 (4.22, 4.22, 57.45 ppm): 1 diagonal assignment: * HA ASP- 62 - HA ASP- 62 (1.00) kept Peak 631 (2.65, 4.22, 57.45 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 41.0: * O T HB2 ASP- 62 - HA ASP- 62 2.77 +/- 0.17 99.999% * 99.9434% (1.00 10.00 3.00 41.03) = 100.000% kept HB2 PRO 52 - HA ASP- 62 18.08 +/- 0.78 0.001% * 0.0566% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 632 (2.45, 4.22, 57.45 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.0, residual support = 41.0: * O T HB3 ASP- 62 - HA ASP- 62 2.94 +/- 0.13 99.997% * 99.7306% (0.98 10.00 3.00 41.03) = 100.000% kept HG3 MET 96 - HA ASP- 62 17.12 +/- 0.33 0.003% * 0.0883% (0.87 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HA ASP- 62 24.74 +/- 1.87 0.000% * 0.0658% (0.65 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HA ASP- 62 25.91 +/- 0.86 0.000% * 0.0495% (0.49 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA ASP- 62 28.95 +/- 0.66 0.000% * 0.0658% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.05 A, kept. Peak 633 (4.22, 2.65, 41.28 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 41.0: * O T HA ASP- 62 - HB2 ASP- 62 2.77 +/- 0.17 99.963% * 99.8236% (1.00 10.00 3.00 41.03) = 100.000% kept HA SER 117 - HB2 ASP- 62 10.63 +/- 0.48 0.036% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% HB THR 26 - HB2 ASP- 62 24.31 +/- 0.72 0.000% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HA SER 82 - HB2 ASP- 62 29.43 +/- 0.44 0.000% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 634 (2.65, 2.65, 41.28 ppm): 1 diagonal assignment: * HB2 ASP- 62 - HB2 ASP- 62 (1.00) kept Peak 635 (2.45, 2.65, 41.28 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.0, residual support = 41.0: * O T HB3 ASP- 62 - HB2 ASP- 62 1.75 +/- 0.00 100.000% * 99.7306% (0.98 10.00 3.00 41.03) = 100.000% kept HG3 MET 96 - HB2 ASP- 62 16.36 +/- 0.69 0.000% * 0.0883% (0.87 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 ASP- 62 25.89 +/- 1.68 0.000% * 0.0658% (0.65 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HB2 ASP- 62 27.00 +/- 0.92 0.000% * 0.0495% (0.49 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HB2 ASP- 62 28.51 +/- 0.73 0.000% * 0.0658% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 636 (4.22, 2.45, 41.28 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.0, residual support = 41.0: * O T HA ASP- 62 - HB3 ASP- 62 2.94 +/- 0.13 99.941% * 99.8236% (0.98 10.00 3.00 41.03) = 100.000% kept HA SER 117 - HB3 ASP- 62 10.42 +/- 0.66 0.058% * 0.0565% (0.55 1.00 0.02 0.02) = 0.000% HB THR 26 - HB3 ASP- 62 24.05 +/- 0.85 0.000% * 0.0921% (0.90 1.00 0.02 0.02) = 0.000% HA SER 82 - HB3 ASP- 62 29.14 +/- 0.69 0.000% * 0.0278% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 637 (2.65, 2.45, 41.28 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.0, residual support = 41.0: * O T HB2 ASP- 62 - HB3 ASP- 62 1.75 +/- 0.00 100.000% * 99.4370% (0.98 10.00 3.00 41.03) = 100.000% kept T HB2 PRO 52 - HB3 ASP- 62 16.24 +/- 1.14 0.000% * 0.5630% (0.55 10.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 638 (2.45, 2.45, 41.28 ppm): 1 diagonal assignment: * HB3 ASP- 62 - HB3 ASP- 62 (0.96) kept Peak 639 (3.50, 3.50, 57.67 ppm): 1 diagonal assignment: * HA LEU 63 - HA LEU 63 (1.00) kept Peak 640 (1.34, 3.50, 57.67 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 244.9: * O T HB2 LEU 63 - HA LEU 63 2.96 +/- 0.04 99.816% * 99.1997% (1.00 10.00 6.28 244.88) = 100.000% kept HB3 ASP- 44 - HA LEU 63 9.85 +/- 0.37 0.077% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LEU 63 10.49 +/- 0.40 0.053% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LEU 63 13.07 +/- 1.03 0.015% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LEU 63 13.91 +/- 0.41 0.009% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA LEU 63 13.68 +/- 0.55 0.011% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LEU 63 16.35 +/- 0.47 0.004% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA LEU 63 13.78 +/- 0.42 0.010% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA LEU 63 19.03 +/- 0.54 0.001% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA LEU 63 18.46 +/- 2.21 0.003% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LEU 63 20.60 +/- 0.37 0.001% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA LEU 63 22.96 +/- 0.87 0.000% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA LEU 63 23.79 +/- 0.31 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 641 (0.88, 3.50, 57.67 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 244.9: * O T HB3 LEU 63 - HA LEU 63 2.62 +/- 0.16 95.376% * 99.7424% (1.00 10.00 5.98 244.88) = 99.998% kept QD1 LEU 123 - HA LEU 63 4.63 +/- 0.47 3.962% * 0.0340% (0.34 1.00 0.02 0.02) = 0.001% QG1 VAL 70 - HA LEU 63 6.47 +/- 0.49 0.545% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HA LEU 63 8.67 +/- 0.83 0.100% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA LEU 63 11.74 +/- 0.76 0.014% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HA LEU 63 14.30 +/- 0.21 0.004% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 642 (1.06, 3.50, 57.67 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 244.9: * O T HG LEU 63 - HA LEU 63 2.63 +/- 0.39 99.747% * 99.8120% (1.00 10.00 5.98 244.88) = 100.000% kept QG1 VAL 107 - HA LEU 63 7.68 +/- 0.29 0.246% * 0.0154% (0.15 1.00 0.02 0.13) = 0.000% HG3 LYS+ 112 - HA LEU 63 14.20 +/- 0.98 0.006% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HA LEU 63 19.04 +/- 0.52 0.001% * 0.0963% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.01 A, kept. Peak 643 (0.58, 3.50, 57.67 ppm): 7 chemical-shift based assignments, quality = 0.631, support = 5.77, residual support = 244.9: T QD2 LEU 63 - HA LEU 63 2.44 +/- 0.36 90.726% * 35.7505% (0.57 10.00 5.79 244.88) = 85.051% kept * T QD1 LEU 63 - HA LEU 63 3.76 +/- 0.13 9.028% * 63.1462% (1.00 10.00 5.60 244.88) = 14.949% kept QD2 LEU 115 - HA LEU 63 7.06 +/- 0.62 0.208% * 0.0527% (0.84 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HA LEU 63 9.73 +/- 0.57 0.030% * 0.3575% (0.57 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HA LEU 63 12.35 +/- 0.48 0.007% * 0.6315% (1.00 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 63 17.68 +/- 0.71 0.001% * 0.0506% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 63 19.18 +/- 0.49 0.000% * 0.0111% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.01 A, kept. Peak 644 (0.57, 3.50, 57.67 ppm): 8 chemical-shift based assignments, quality = 0.977, support = 5.78, residual support = 244.9: * T QD2 LEU 63 - HA LEU 63 2.44 +/- 0.36 90.729% * 63.5438% (1.00 10.00 5.79 244.88) = 94.667% kept T QD1 LEU 63 - HA LEU 63 3.76 +/- 0.13 9.028% * 35.9756% (0.57 10.00 5.60 244.88) = 5.333% kept QD2 LEU 115 - HA LEU 63 7.06 +/- 0.62 0.208% * 0.0158% (0.25 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HA LEU 63 12.35 +/- 0.48 0.007% * 0.3598% (0.57 10.00 0.02 0.02) = 0.000% QG2 VAL 41 - HA LEU 63 10.68 +/- 0.43 0.016% * 0.0385% (0.61 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HA LEU 63 11.62 +/- 0.75 0.010% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HA LEU 63 19.19 +/- 1.11 0.001% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 63 17.68 +/- 0.71 0.001% * 0.0141% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.01 A, kept. Peak 645 (3.50, 1.34, 41.55 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 244.9: * O T HA LEU 63 - HB2 LEU 63 2.96 +/- 0.04 99.997% * 99.2046% (1.00 10.00 6.28 244.88) = 100.000% kept T HB2 HIS 22 - HB2 LEU 63 19.89 +/- 0.73 0.001% * 0.7581% (0.76 10.00 0.02 0.02) = 0.000% HA2 GLY 101 - HB2 LEU 63 17.80 +/- 0.88 0.002% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 646 (1.34, 1.34, 41.55 ppm): 1 diagonal assignment: * HB2 LEU 63 - HB2 LEU 63 (1.00) kept Peak 647 (0.88, 1.34, 41.55 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 244.9: * O T HB3 LEU 63 - HB2 LEU 63 1.75 +/- 0.00 99.904% * 99.7424% (1.00 10.00 6.31 244.88) = 100.000% kept QG1 VAL 18 - HB2 LEU 63 6.83 +/- 0.89 0.042% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - HB2 LEU 63 7.47 +/- 0.72 0.024% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 LEU 63 6.98 +/- 0.47 0.028% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 63 11.28 +/- 0.96 0.002% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB2 LEU 63 12.61 +/- 0.27 0.001% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 648 (1.06, 1.34, 41.55 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 244.9: * O T HG LEU 63 - HB2 LEU 63 2.70 +/- 0.25 99.575% * 99.8120% (1.00 10.00 6.31 244.88) = 100.000% kept QG1 VAL 107 - HB2 LEU 63 6.95 +/- 0.41 0.415% * 0.0154% (0.15 1.00 0.02 0.13) = 0.000% HG3 LYS+ 112 - HB2 LEU 63 13.12 +/- 1.11 0.009% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB2 LEU 63 17.15 +/- 0.58 0.002% * 0.0963% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.03 A, kept. Peak 649 (0.58, 1.34, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.914, support = 6.17, residual support = 244.9: * O T QD1 LEU 63 - HB2 LEU 63 2.36 +/- 0.18 69.521% * 63.1462% (1.00 10.00 6.14 244.88) = 80.207% kept O T QD2 LEU 63 - HB2 LEU 63 2.87 +/- 0.44 30.302% * 35.7505% (0.57 10.00 6.28 244.88) = 19.792% kept QD2 LEU 115 - HB2 LEU 63 6.73 +/- 0.76 0.159% * 0.0527% (0.84 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HB2 LEU 63 10.77 +/- 0.72 0.008% * 0.6315% (1.00 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB2 LEU 63 10.52 +/- 0.63 0.009% * 0.3575% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 63 15.48 +/- 0.73 0.001% * 0.0506% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 63 16.99 +/- 0.48 0.000% * 0.0111% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 650 (0.57, 1.34, 41.55 ppm): 8 chemical-shift based assignments, quality = 0.755, support = 6.2, residual support = 244.9: O T QD1 LEU 63 - HB2 LEU 63 2.36 +/- 0.18 69.511% * 35.9756% (0.57 10.00 6.14 244.88) = 56.501% kept * O T QD2 LEU 63 - HB2 LEU 63 2.87 +/- 0.44 30.298% * 63.5438% (1.00 10.00 6.28 244.88) = 43.499% kept T QD1 LEU 73 - HB2 LEU 63 10.77 +/- 0.72 0.008% * 0.3598% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 LEU 63 6.73 +/- 0.76 0.159% * 0.0158% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 41 - HB2 LEU 63 9.72 +/- 0.55 0.014% * 0.0385% (0.61 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HB2 LEU 63 10.68 +/- 0.77 0.009% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HB2 LEU 63 16.97 +/- 1.14 0.001% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 63 15.48 +/- 0.73 0.001% * 0.0141% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 651 (3.50, 0.88, 41.55 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 244.9: * O T HA LEU 63 - HB3 LEU 63 2.62 +/- 0.16 99.998% * 99.8862% (1.00 10.00 5.98 244.88) = 100.000% kept HA2 GLY 101 - HB3 LEU 63 16.48 +/- 0.96 0.002% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - HB3 LEU 63 20.40 +/- 1.01 0.001% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 652 (1.34, 0.88, 41.55 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 244.9: * O T HB2 LEU 63 - HB3 LEU 63 1.75 +/- 0.00 99.980% * 99.1997% (1.00 10.00 6.31 244.88) = 100.000% kept HB3 ASP- 44 - HB3 LEU 63 7.84 +/- 0.52 0.014% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB3 LEU 63 11.04 +/- 1.18 0.002% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB3 LEU 63 11.86 +/- 0.71 0.001% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HB3 LEU 63 12.58 +/- 0.57 0.001% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 LEU 63 12.92 +/- 0.60 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LEU 63 15.70 +/- 0.71 0.000% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HB3 LEU 63 12.26 +/- 0.55 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 LEU 63 16.85 +/- 1.01 0.000% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 LEU 63 17.37 +/- 2.05 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB3 LEU 63 18.77 +/- 0.56 0.000% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LEU 63 20.64 +/- 0.97 0.000% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 88 - HB3 LEU 63 22.01 +/- 0.38 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.53 A violated in 0 structures by 0.00 A, kept. Peak 653 (0.88, 0.88, 41.55 ppm): 1 diagonal assignment: * HB3 LEU 63 - HB3 LEU 63 (1.00) kept Peak 654 (1.06, 0.88, 41.55 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 244.9: * O T HG LEU 63 - HB3 LEU 63 2.87 +/- 0.20 99.377% * 99.8120% (1.00 10.00 6.00 244.88) = 100.000% kept QG1 VAL 107 - HB3 LEU 63 7.08 +/- 0.56 0.613% * 0.0154% (0.15 1.00 0.02 0.13) = 0.000% HG3 LYS+ 112 - HB3 LEU 63 14.39 +/- 1.13 0.008% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB3 LEU 63 17.00 +/- 0.79 0.002% * 0.0963% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.07 A, kept. Peak 655 (0.58, 0.88, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.873, support = 5.88, residual support = 244.9: * O T QD1 LEU 63 - HB3 LEU 63 2.40 +/- 0.18 57.841% * 63.1462% (1.00 10.00 5.84 244.88) = 70.839% kept O T QD2 LEU 63 - HB3 LEU 63 2.63 +/- 0.43 42.057% * 35.7505% (0.57 10.00 5.98 244.88) = 29.161% kept T QD1 LEU 104 - HB3 LEU 63 9.29 +/- 0.73 0.017% * 0.3575% (0.57 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HB3 LEU 63 10.44 +/- 0.88 0.009% * 0.6315% (1.00 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 63 7.57 +/- 0.93 0.076% * 0.0527% (0.84 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 63 15.72 +/- 0.86 0.001% * 0.0506% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LEU 63 17.15 +/- 0.68 0.000% * 0.0111% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 656 (0.57, 0.88, 41.55 ppm): 8 chemical-shift based assignments, quality = 0.81, support = 5.92, residual support = 244.9: * O T QD2 LEU 63 - HB3 LEU 63 2.63 +/- 0.43 42.050% * 63.5438% (1.00 10.00 5.98 244.88) = 56.223% kept O T QD1 LEU 63 - HB3 LEU 63 2.40 +/- 0.18 57.831% * 35.9756% (0.57 10.00 5.84 244.88) = 43.777% kept T QD1 LEU 73 - HB3 LEU 63 10.44 +/- 0.88 0.009% * 0.3598% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 63 7.57 +/- 0.93 0.076% * 0.0158% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 63 8.92 +/- 0.80 0.022% * 0.0385% (0.61 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 63 9.85 +/- 0.78 0.012% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HB3 LEU 63 17.30 +/- 1.17 0.000% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 63 15.72 +/- 0.86 0.001% * 0.0141% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 657 (3.50, 1.06, 26.21 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 244.9: * O T HA LEU 63 - HG LEU 63 2.63 +/- 0.39 99.998% * 99.8862% (1.00 10.00 5.98 244.88) = 100.000% kept HA2 GLY 101 - HG LEU 63 17.53 +/- 0.86 0.002% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - HG LEU 63 21.88 +/- 0.83 0.001% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 658 (1.34, 1.06, 26.21 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 244.9: * O T HB2 LEU 63 - HG LEU 63 2.70 +/- 0.25 99.767% * 99.1997% (1.00 10.00 6.31 244.88) = 100.000% kept HB3 ASP- 44 - HG LEU 63 8.29 +/- 0.65 0.131% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG LEU 63 10.81 +/- 0.85 0.037% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG LEU 63 12.00 +/- 1.09 0.018% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG LEU 63 11.91 +/- 0.79 0.014% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG LEU 63 14.22 +/- 0.82 0.005% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG LEU 63 13.73 +/- 0.78 0.008% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG LEU 63 11.90 +/- 0.48 0.017% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG LEU 63 18.58 +/- 0.77 0.001% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG LEU 63 18.87 +/- 2.16 0.001% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG LEU 63 19.32 +/- 0.54 0.001% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG LEU 63 21.71 +/- 1.17 0.000% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG LEU 63 22.22 +/- 0.49 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 659 (0.88, 1.06, 26.21 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 244.9: * O T HB3 LEU 63 - HG LEU 63 2.87 +/- 0.20 97.101% * 99.7424% (1.00 10.00 6.00 244.88) = 99.999% kept QD1 LEU 123 - HG LEU 63 5.68 +/- 0.85 2.156% * 0.0340% (0.34 1.00 0.02 0.02) = 0.001% QG1 VAL 70 - HG LEU 63 7.33 +/- 0.85 0.461% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HG LEU 63 8.57 +/- 1.08 0.246% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HG LEU 63 12.41 +/- 0.31 0.017% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HG LEU 63 12.19 +/- 0.74 0.019% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 660 (1.06, 1.06, 26.21 ppm): 1 diagonal assignment: * HG LEU 63 - HG LEU 63 (1.00) kept Peak 661 (0.58, 1.06, 26.21 ppm): 7 chemical-shift based assignments, quality = 0.844, support = 5.65, residual support = 244.9: * O T QD1 LEU 63 - HG LEU 63 2.12 +/- 0.01 50.101% * 63.0834% (1.00 10.00 5.58 244.88) = 64.028% kept O T QD2 LEU 63 - HG LEU 63 2.12 +/- 0.01 49.717% * 35.7149% (0.57 10.00 5.77 244.88) = 35.972% kept QD2 LEU 115 - HG LEU 63 5.97 +/- 1.02 0.172% * 0.0527% (0.84 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HG LEU 63 9.41 +/- 0.69 0.007% * 0.3571% (0.57 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HG LEU 63 11.91 +/- 0.62 0.002% * 0.6308% (1.00 10.00 0.02 0.02) = 0.000% T QG1 VAL 83 - HG LEU 63 18.08 +/- 0.65 0.000% * 0.1105% (0.18 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 63 16.80 +/- 0.97 0.000% * 0.0505% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 662 (0.57, 1.06, 26.21 ppm): 8 chemical-shift based assignments, quality = 0.842, support = 5.7, residual support = 244.9: * O T QD2 LEU 63 - HG LEU 63 2.12 +/- 0.01 49.717% * 63.5438% (1.00 10.00 5.77 244.88) = 63.673% kept O T QD1 LEU 63 - HG LEU 63 2.12 +/- 0.01 50.101% * 35.9756% (0.57 10.00 5.58 244.88) = 36.327% kept QD2 LEU 115 - HG LEU 63 5.97 +/- 1.02 0.172% * 0.0158% (0.25 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HG LEU 63 11.91 +/- 0.62 0.002% * 0.3598% (0.57 10.00 0.02 0.02) = 0.000% QG2 VAL 41 - HG LEU 63 10.37 +/- 0.65 0.004% * 0.0385% (0.61 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HG LEU 63 10.79 +/- 0.99 0.003% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HG LEU 63 18.39 +/- 1.24 0.000% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 63 16.80 +/- 0.97 0.000% * 0.0141% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 663 (3.50, 0.58, 26.34 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.6, residual support = 244.9: * T HA LEU 63 - QD1 LEU 63 3.76 +/- 0.13 97.835% * 98.5216% (1.00 10.00 5.60 244.88) = 99.998% kept T HA LEU 63 - QD1 LEU 104 9.73 +/- 0.57 0.362% * 0.2412% (0.24 10.00 0.02 0.02) = 0.001% T HA LEU 63 - QD1 LEU 73 12.35 +/- 0.48 0.081% * 0.9852% (1.00 10.00 0.02 0.02) = 0.001% HB2 HIS 22 - QD1 LEU 73 9.75 +/- 0.18 0.330% * 0.0753% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - QD1 LEU 104 8.15 +/- 0.50 1.107% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - QD1 LEU 73 10.78 +/- 1.30 0.223% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - QD1 LEU 63 13.44 +/- 0.59 0.049% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - QD1 LEU 63 17.10 +/- 0.52 0.012% * 0.0753% (0.76 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - QD1 LEU 104 22.87 +/- 0.37 0.002% * 0.0184% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.06 A, kept. Peak 664 (1.34, 0.58, 26.34 ppm): 39 chemical-shift based assignments, quality = 1.0, support = 6.14, residual support = 244.9: * O T HB2 LEU 63 - QD1 LEU 63 2.36 +/- 0.18 89.585% * 95.2053% (1.00 10.00 6.14 244.88) = 99.996% kept HB2 LEU 31 - QD1 LEU 73 4.88 +/- 0.46 1.406% * 0.0854% (0.90 1.00 0.02 3.18) = 0.001% HG2 LYS+ 99 - QD1 LEU 104 3.65 +/- 0.32 7.537% * 0.0132% (0.14 1.00 0.02 19.55) = 0.001% HB3 ASP- 44 - QD1 LEU 63 5.33 +/- 0.41 0.780% * 0.0933% (0.98 1.00 0.02 0.02) = 0.001% T HB3 LEU 80 - QD1 LEU 73 9.82 +/- 0.48 0.019% * 0.9332% (0.98 10.00 0.02 0.02) = 0.000% T HB2 LEU 63 - QD1 LEU 73 10.77 +/- 0.72 0.011% * 0.9521% (1.00 10.00 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 73 7.64 +/- 0.98 0.105% * 0.0762% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD1 LEU 73 8.58 +/- 0.77 0.047% * 0.0933% (0.98 1.00 0.02 6.64) = 0.000% HG LEU 98 - QD1 LEU 63 8.46 +/- 0.86 0.056% * 0.0762% (0.80 1.00 0.02 0.02) = 0.000% T HB2 LEU 63 - QD1 LEU 104 10.52 +/- 0.63 0.013% * 0.2330% (0.24 10.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 63 8.64 +/- 0.53 0.039% * 0.0616% (0.65 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 104 7.25 +/- 0.49 0.122% * 0.0187% (0.20 1.00 0.02 6.25) = 0.000% QB ALA 124 - QD1 LEU 63 9.89 +/- 0.53 0.019% * 0.0854% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 104 8.29 +/- 1.12 0.075% * 0.0209% (0.22 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 63 8.36 +/- 0.42 0.054% * 0.0147% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 63 10.87 +/- 0.51 0.010% * 0.0795% (0.84 1.00 0.02 0.02) = 0.000% T HB3 LEU 80 - QD1 LEU 63 16.47 +/- 0.78 0.001% * 0.9332% (0.98 10.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 73 11.13 +/- 0.43 0.009% * 0.0654% (0.69 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD1 LEU 63 10.97 +/- 0.59 0.011% * 0.0539% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 73 11.79 +/- 1.13 0.007% * 0.0427% (0.45 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD1 LEU 73 12.44 +/- 0.45 0.004% * 0.0539% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 104 8.19 +/- 0.11 0.054% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 73 13.53 +/- 0.92 0.003% * 0.0616% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD1 LEU 63 14.15 +/- 0.34 0.002% * 0.0854% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 104 10.74 +/- 0.57 0.011% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 63 14.73 +/- 0.37 0.002% * 0.0654% (0.69 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD1 LEU 104 13.15 +/- 0.53 0.003% * 0.0228% (0.24 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 63 15.20 +/- 1.44 0.002% * 0.0427% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 73 12.48 +/- 0.97 0.005% * 0.0147% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 73 17.43 +/- 0.71 0.001% * 0.0854% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD1 LEU 104 14.11 +/- 0.82 0.002% * 0.0209% (0.22 1.00 0.02 0.02) = 0.000% T HB3 LEU 80 - QD1 LEU 104 21.47 +/- 0.57 0.000% * 0.2284% (0.24 10.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 73 18.37 +/- 0.87 0.000% * 0.0795% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 73 14.77 +/- 0.75 0.002% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 104 15.58 +/- 0.47 0.001% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 104 16.27 +/- 0.38 0.001% * 0.0151% (0.16 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 63 17.05 +/- 0.32 0.001% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 104 19.55 +/- 0.35 0.000% * 0.0160% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 104 21.15 +/- 0.47 0.000% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 665 (0.88, 0.58, 26.34 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.83, residual support = 244.9: * O T HB3 LEU 63 - QD1 LEU 63 2.40 +/- 0.18 93.773% * 98.2083% (1.00 10.00 5.84 244.88) = 99.997% kept QD1 LEU 71 - QD1 LEU 73 5.03 +/- 1.04 3.346% * 0.0335% (0.34 1.00 0.02 0.02) = 0.001% QG1 VAL 18 - QD1 LEU 73 5.64 +/- 0.66 0.787% * 0.0675% (0.69 1.00 0.02 0.02) = 0.001% QG1 VAL 18 - QD1 LEU 63 6.54 +/- 0.89 0.402% * 0.0675% (0.69 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 63 6.28 +/- 0.55 0.337% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 73 10.44 +/- 0.88 0.018% * 0.9821% (1.00 10.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 63 6.00 +/- 0.47 0.449% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 104 5.78 +/- 0.46 0.567% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 104 9.29 +/- 0.73 0.032% * 0.2404% (0.24 10.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 73 8.82 +/- 0.62 0.056% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QD1 LEU 63 9.01 +/- 0.18 0.037% * 0.0635% (0.65 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 104 7.42 +/- 0.74 0.135% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 63 9.69 +/- 0.53 0.024% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QD1 LEU 73 12.27 +/- 0.72 0.006% * 0.0635% (0.65 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 104 10.25 +/- 0.60 0.017% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 73 13.41 +/- 0.62 0.004% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 104 12.22 +/- 1.07 0.006% * 0.0165% (0.17 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QD1 LEU 104 12.74 +/- 0.09 0.005% * 0.0156% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 666 (1.06, 0.58, 26.34 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.58, residual support = 244.9: * O T HG LEU 63 - QD1 LEU 63 2.12 +/- 0.01 97.163% * 98.0591% (1.00 10.00 5.58 244.88) = 99.996% kept T QG1 VAL 107 - QD1 LEU 63 3.93 +/- 0.23 2.583% * 0.1513% (0.15 10.00 0.02 0.13) = 0.004% QG2 VAL 24 - QD1 LEU 73 6.05 +/- 0.39 0.193% * 0.0946% (0.97 1.00 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 104 9.41 +/- 0.69 0.014% * 0.2400% (0.24 10.00 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 73 11.91 +/- 0.62 0.003% * 0.9806% (1.00 10.00 0.02 0.02) = 0.000% T QG1 VAL 107 - QD1 LEU 104 8.22 +/- 0.31 0.029% * 0.0370% (0.04 10.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 63 10.55 +/- 1.15 0.008% * 0.0749% (0.76 1.00 0.02 0.02) = 0.000% T QG1 VAL 107 - QD1 LEU 73 11.60 +/- 0.48 0.004% * 0.1513% (0.15 10.00 0.02 0.02) = 0.000% QG2 VAL 24 - QD1 LEU 63 13.78 +/- 0.48 0.001% * 0.0946% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 73 19.27 +/- 1.23 0.000% * 0.0749% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - QD1 LEU 104 15.75 +/- 0.49 0.001% * 0.0232% (0.24 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 104 18.12 +/- 0.68 0.000% * 0.0183% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 667 (0.58, 0.58, 26.34 ppm): 3 diagonal assignments: QD1 LEU 73 - QD1 LEU 73 (1.00) kept * QD1 LEU 63 - QD1 LEU 63 (1.00) kept QD1 LEU 104 - QD1 LEU 104 (0.14) kept Peak 668 (0.57, 0.58, 26.34 ppm): 2 diagonal assignments: QD1 LEU 73 - QD1 LEU 73 (0.57) kept QD1 LEU 63 - QD1 LEU 63 (0.57) kept Reference assignment not found: QD2 LEU 63 - QD1 LEU 63 Peak 669 (3.50, 0.57, 23.00 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.79, residual support = 244.9: * T HA LEU 63 - QD2 LEU 63 2.44 +/- 0.36 99.996% * 99.8862% (1.00 10.00 5.79 244.88) = 100.000% kept HA2 GLY 101 - QD2 LEU 63 14.14 +/- 1.17 0.004% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - QD2 LEU 63 18.56 +/- 0.71 0.001% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.04 A, kept. Peak 670 (1.34, 0.57, 23.00 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 244.9: * O T HB2 LEU 63 - QD2 LEU 63 2.87 +/- 0.44 98.860% * 98.3391% (1.00 10.00 6.28 244.88) = 99.999% kept HB3 ASP- 44 - QD2 LEU 63 7.13 +/- 0.79 0.448% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD2 LEU 63 8.60 +/- 0.53 0.217% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD2 LEU 63 9.58 +/- 1.23 0.170% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD2 LEU 63 10.94 +/- 1.46 0.078% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD2 LEU 63 10.10 +/- 0.87 0.055% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD2 LEU 63 11.65 +/- 0.79 0.027% * 0.0821% (0.84 1.00 0.02 0.02) = 0.000% T HB3 LEU 80 - QD2 LEU 63 18.27 +/- 0.83 0.002% * 0.9639% (0.98 10.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD2 LEU 63 9.43 +/- 0.43 0.120% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD2 LEU 63 15.38 +/- 1.08 0.007% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD2 LEU 63 15.46 +/- 2.09 0.011% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD2 LEU 63 16.26 +/- 0.50 0.004% * 0.0675% (0.69 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD2 LEU 63 18.56 +/- 0.43 0.002% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 671 (0.88, 0.57, 23.00 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 244.9: * O T HB3 LEU 63 - QD2 LEU 63 2.63 +/- 0.43 93.501% * 99.7424% (1.00 10.00 5.98 244.88) = 99.997% kept QD1 LEU 123 - QD2 LEU 63 4.46 +/- 0.59 4.956% * 0.0340% (0.34 1.00 0.02 0.02) = 0.002% QG1 VAL 70 - QD2 LEU 63 5.88 +/- 1.19 1.099% * 0.0565% (0.57 1.00 0.02 0.02) = 0.001% QG1 VAL 18 - QD2 LEU 63 7.52 +/- 0.97 0.360% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QD2 LEU 63 10.21 +/- 0.47 0.049% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 63 10.17 +/- 0.90 0.034% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.11 A, kept. Peak 672 (1.06, 0.57, 23.00 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.77, residual support = 244.9: * O T HG LEU 63 - QD2 LEU 63 2.12 +/- 0.01 98.767% * 99.6738% (1.00 10.00 5.77 244.88) = 99.998% kept T QG1 VAL 107 - QD2 LEU 63 4.54 +/- 0.42 1.225% * 0.1538% (0.15 10.00 0.02 0.13) = 0.002% HG3 LYS+ 112 - QD2 LEU 63 10.82 +/- 1.07 0.007% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - QD2 LEU 63 15.16 +/- 0.66 0.001% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 673 (0.58, 0.57, 23.00 ppm): 1 diagonal assignment: QD2 LEU 63 - QD2 LEU 63 (0.57) kept Reference assignment not found: QD1 LEU 63 - QD2 LEU 63 Peak 674 (0.57, 0.57, 23.00 ppm): 1 diagonal assignment: * QD2 LEU 63 - QD2 LEU 63 (1.00) kept Peak 675 (2.84, 2.84, 53.98 ppm): 1 diagonal assignment: * HA ALA 64 - HA ALA 64 (1.00) kept Peak 676 (0.40, 2.84, 53.98 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 20.1: * O T QB ALA 64 - HA ALA 64 2.13 +/- 0.01 100.000% * 99.9825% (1.00 10.00 2.00 20.13) = 100.000% kept QB ALA 47 - HA ALA 64 16.73 +/- 0.61 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 677 (2.84, 0.40, 18.57 ppm): 3 chemical-shift based assignments, quality = 0.964, support = 2.03, residual support = 21.3: * O T HA ALA 64 - QB ALA 64 2.13 +/- 0.01 86.053% * 72.6945% (1.00 10.00 2.00 20.13) = 94.266% kept T HB2 PHE 72 - QB ALA 64 2.98 +/- 0.31 13.946% * 27.2831% (0.38 10.00 2.58 41.18) = 5.734% kept HB3 ASN 35 - QB ALA 64 15.46 +/- 0.89 0.001% * 0.0224% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 678 (0.40, 0.40, 18.57 ppm): 1 diagonal assignment: * QB ALA 64 - QB ALA 64 (1.00) kept Peak 679 (3.96, 3.96, 58.29 ppm): 2 diagonal assignments: * HA LYS+ 65 - HA LYS+ 65 (0.85) kept HA LYS+ 121 - HA LYS+ 121 (0.06) kept Peak 680 (1.80, 3.96, 58.29 ppm): 16 chemical-shift based assignments, quality = 0.923, support = 6.42, residual support = 161.2: * O T QB LYS+ 65 - HA LYS+ 65 2.44 +/- 0.07 98.796% * 99.3780% (0.92 10.00 6.42 161.24) = 99.999% kept QB LYS+ 66 - HA LYS+ 65 5.42 +/- 0.08 0.838% * 0.0563% (0.52 1.00 0.02 27.75) = 0.000% HB3 GLN 17 - HA LYS+ 65 7.05 +/- 1.12 0.302% * 0.0603% (0.56 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 65 12.51 +/- 0.61 0.006% * 0.0992% (0.92 1.00 0.02 0.02) = 0.000% T QB LYS+ 65 - HA LYS+ 121 13.53 +/- 0.39 0.004% * 0.1121% (0.10 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA LYS+ 121 8.96 +/- 0.41 0.042% * 0.0063% (0.06 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA LYS+ 65 15.12 +/- 0.68 0.002% * 0.0373% (0.35 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA LYS+ 121 12.81 +/- 0.54 0.005% * 0.0110% (0.10 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA LYS+ 65 19.68 +/- 0.60 0.000% * 0.0974% (0.90 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 65 20.07 +/- 0.83 0.000% * 0.0830% (0.77 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LYS+ 65 20.23 +/- 0.73 0.000% * 0.0248% (0.23 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 121 17.95 +/- 0.51 0.001% * 0.0112% (0.10 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LYS+ 121 14.60 +/- 0.68 0.002% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA LYS+ 121 16.65 +/- 0.67 0.001% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 121 19.27 +/- 0.36 0.000% * 0.0094% (0.09 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 121 21.46 +/- 0.48 0.000% * 0.0068% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 682 (1.50, 3.96, 58.29 ppm): 20 chemical-shift based assignments, quality = 0.862, support = 5.45, residual support = 170.2: * O T HG2 LYS+ 65 - HA LYS+ 65 2.91 +/- 0.52 37.216% * 53.0514% (0.92 10.00 5.27 161.24) = 91.894% kept O T HB3 LYS+ 121 - HA LYS+ 121 2.68 +/- 0.22 50.048% * 1.4928% (0.03 10.00 8.26 319.37) = 3.477% kept T HD2 LYS+ 121 - HA LYS+ 121 3.56 +/- 0.44 11.919% * 5.9339% (0.10 10.00 7.41 319.37) = 3.292% kept T QD LYS+ 66 - HA LYS+ 65 5.66 +/- 0.57 0.745% * 38.5232% (0.67 10.00 5.44 27.75) = 1.336% kept T QD LYS+ 66 - HA LYS+ 121 10.21 +/- 1.06 0.020% * 0.0435% (0.08 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HA LYS+ 65 15.77 +/- 1.13 0.001% * 0.5258% (0.91 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 65 12.46 +/- 0.96 0.006% * 0.0819% (0.14 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 65 12.12 +/- 0.39 0.006% * 0.0443% (0.77 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HA LYS+ 65 15.33 +/- 0.77 0.001% * 0.1323% (0.23 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 65 15.84 +/- 0.67 0.001% * 0.0526% (0.91 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 65 12.80 +/- 1.20 0.005% * 0.0118% (0.21 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA LYS+ 121 16.76 +/- 0.66 0.001% * 0.0599% (0.10 10.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 121 9.87 +/- 0.59 0.020% * 0.0015% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 65 17.23 +/- 0.77 0.001% * 0.0132% (0.23 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 121 12.00 +/- 0.88 0.007% * 0.0013% (0.02 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 121 13.68 +/- 0.45 0.003% * 0.0010% (0.02 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 121 19.97 +/- 0.90 0.000% * 0.0092% (0.02 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 65 20.08 +/- 0.41 0.000% * 0.0093% (0.16 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 121 20.75 +/- 0.49 0.000% * 0.0050% (0.09 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 121 22.88 +/- 0.38 0.000% * 0.0059% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 683 (1.38, 3.96, 58.29 ppm): 28 chemical-shift based assignments, quality = 0.917, support = 5.24, residual support = 160.2: * O T HG3 LYS+ 65 - HA LYS+ 65 2.80 +/- 0.71 77.406% * 94.0974% (0.92 10.00 5.27 161.24) = 99.356% kept T HD3 LYS+ 121 - HA LYS+ 121 3.96 +/- 0.70 22.448% * 2.1015% (0.02 10.00 6.64 319.37) = 0.643% HB VAL 42 - HA LYS+ 65 10.44 +/- 0.49 0.044% * 0.0941% (0.92 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 65 17.56 +/- 1.41 0.002% * 0.9326% (0.91 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA LYS+ 121 12.02 +/- 0.67 0.022% * 0.0921% (0.09 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA LYS+ 65 19.88 +/- 0.47 0.001% * 0.8162% (0.80 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 65 14.33 +/- 0.86 0.007% * 0.0933% (0.91 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 121 - HA LYS+ 65 17.03 +/- 1.40 0.003% * 0.1862% (0.18 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA LYS+ 121 15.72 +/- 1.39 0.004% * 0.1041% (0.10 10.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 65 15.02 +/- 0.97 0.005% * 0.0683% (0.67 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA LYS+ 65 23.47 +/- 0.80 0.000% * 0.9223% (0.90 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 121 17.00 +/- 0.66 0.003% * 0.1062% (0.10 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 65 13.64 +/- 0.43 0.008% * 0.0209% (0.21 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 121 13.02 +/- 0.64 0.012% * 0.0106% (0.10 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 65 16.57 +/- 0.37 0.003% * 0.0422% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 65 19.73 +/- 0.62 0.001% * 0.0890% (0.87 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 121 13.03 +/- 0.45 0.012% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 65 18.15 +/- 0.52 0.002% * 0.0290% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 65 17.39 +/- 0.93 0.002% * 0.0186% (0.18 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 121 23.90 +/- 1.62 0.000% * 0.1052% (0.10 10.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 121 16.16 +/- 0.39 0.003% * 0.0100% (0.10 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 121 14.61 +/- 0.99 0.007% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 65 22.29 +/- 0.34 0.000% * 0.0262% (0.26 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 121 20.93 +/- 0.43 0.001% * 0.0105% (0.10 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 121 18.07 +/- 0.35 0.002% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 121 25.22 +/- 1.23 0.000% * 0.0077% (0.08 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 121 22.24 +/- 0.43 0.000% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 121 25.30 +/- 0.36 0.000% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.07 A, kept. Peak 684 (1.66, 3.96, 58.29 ppm): 22 chemical-shift based assignments, quality = 0.799, support = 5.27, residual support = 185.1: * T QD LYS+ 65 - HA LYS+ 65 3.22 +/- 0.44 37.963% * 86.8789% (0.92 10.00 4.75 161.24) = 84.898% kept O T HB2 LYS+ 121 - HA LYS+ 121 2.92 +/- 0.03 59.963% * 9.7826% (0.10 10.00 8.23 319.37) = 15.099% kept T HB2 LEU 123 - HA LYS+ 121 5.22 +/- 0.26 1.992% * 0.0334% (0.04 10.00 0.02 2.43) = 0.002% T QD LYS+ 38 - HA LYS+ 65 17.29 +/- 4.39 0.014% * 0.8020% (0.85 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HA LYS+ 65 14.77 +/- 0.42 0.004% * 0.8669% (0.92 10.00 0.02 0.02) = 0.000% T HB2 LEU 123 - HA LYS+ 65 12.88 +/- 0.50 0.009% * 0.2964% (0.31 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 65 11.89 +/- 0.88 0.015% * 0.0492% (0.52 1.00 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 65 11.04 +/- 0.34 0.021% * 0.0242% (0.26 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 121 14.51 +/- 1.33 0.005% * 0.0555% (0.06 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 121 16.04 +/- 0.62 0.002% * 0.0980% (0.10 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 65 21.77 +/- 0.90 0.000% * 0.4919% (0.52 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 121 16.88 +/- 1.15 0.002% * 0.0905% (0.10 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 121 15.73 +/- 0.74 0.003% * 0.0244% (0.03 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 65 23.60 +/- 0.50 0.000% * 0.2166% (0.23 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 121 15.38 +/- 0.79 0.003% * 0.0151% (0.02 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 65 22.60 +/- 0.59 0.000% * 0.1340% (0.14 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 65 20.04 +/- 0.61 0.001% * 0.0326% (0.35 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 65 24.58 +/- 0.50 0.000% * 0.0861% (0.91 1.00 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 121 16.69 +/- 0.11 0.002% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 121 19.33 +/- 0.54 0.001% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 121 20.46 +/- 0.30 0.001% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 121 28.30 +/- 0.85 0.000% * 0.0097% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 685 (2.93, 3.96, 58.29 ppm): 12 chemical-shift based assignments, quality = 0.923, support = 4.75, residual support = 161.2: * T QE LYS+ 65 - HA LYS+ 65 3.87 +/- 0.86 99.912% * 97.2340% (0.92 10.00 4.75 161.24) = 100.000% kept T QE LYS+ 33 - HA LYS+ 65 16.39 +/- 1.92 0.035% * 0.8720% (0.83 10.00 0.02 0.02) = 0.000% T HB2 ASN 35 - HA LYS+ 65 21.44 +/- 1.53 0.006% * 0.5898% (0.56 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HA LYS+ 121 16.19 +/- 0.88 0.030% * 0.1097% (0.10 10.00 0.02 0.02) = 0.000% T HB2 ASN 28 - HA LYS+ 65 23.45 +/- 0.68 0.003% * 0.9384% (0.89 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HA LYS+ 121 22.88 +/- 1.78 0.004% * 0.0984% (0.09 10.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LYS+ 65 23.53 +/- 0.58 0.003% * 0.0365% (0.35 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LYS+ 65 28.89 +/- 0.49 0.001% * 0.0898% (0.85 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HA LYS+ 121 22.90 +/- 1.48 0.003% * 0.0067% (0.06 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HA LYS+ 121 28.10 +/- 0.61 0.001% * 0.0106% (0.10 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LYS+ 121 30.28 +/- 0.79 0.001% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LYS+ 121 29.58 +/- 0.77 0.001% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 686 (3.96, 1.80, 33.13 ppm): 12 chemical-shift based assignments, quality = 0.923, support = 6.42, residual support = 161.2: * O T HA LYS+ 65 - QB LYS+ 65 2.44 +/- 0.07 99.686% * 98.7802% (0.92 10.00 6.42 161.24) = 100.000% kept HA2 GLY 16 - QB LYS+ 65 6.94 +/- 0.88 0.286% * 0.1033% (0.97 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QB LYS+ 65 13.53 +/- 0.39 0.004% * 0.6058% (0.57 10.00 0.02 0.02) = 0.000% HA ALA 120 - QB LYS+ 65 10.40 +/- 0.41 0.018% * 0.1012% (0.95 1.00 0.02 0.02) = 0.000% QB SER 117 - QB LYS+ 65 13.25 +/- 0.35 0.004% * 0.0267% (0.25 1.00 0.02 0.02) = 0.000% HB THR 94 - QB LYS+ 65 17.50 +/- 0.47 0.001% * 0.0692% (0.65 1.00 0.02 0.02) = 0.000% QB SER 48 - QB LYS+ 65 18.68 +/- 0.71 0.001% * 0.0818% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QB LYS+ 65 18.37 +/- 0.48 0.001% * 0.0521% (0.49 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QB LYS+ 65 18.21 +/- 0.55 0.001% * 0.0365% (0.34 1.00 0.02 0.02) = 0.000% QB SER 85 - QB LYS+ 65 25.21 +/- 0.25 0.000% * 0.1033% (0.97 1.00 0.02 0.02) = 0.000% HA GLN 32 - QB LYS+ 65 20.78 +/- 0.63 0.000% * 0.0212% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 88 - QB LYS+ 65 27.03 +/- 0.39 0.000% * 0.0187% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 687 (1.80, 1.80, 33.13 ppm): 1 diagonal assignment: * QB LYS+ 65 - QB LYS+ 65 (1.00) kept Peak 689 (1.50, 1.80, 33.13 ppm): 10 chemical-shift based assignments, quality = 0.99, support = 5.7, residual support = 156.5: * O T HG2 LYS+ 65 - QB LYS+ 65 2.36 +/- 0.16 95.167% * 57.5064% (1.00 10.00 5.71 161.24) = 96.469% kept T QD LYS+ 66 - QB LYS+ 65 4.19 +/- 0.59 4.797% * 41.7582% (0.73 10.00 5.36 27.75) = 3.531% kept T HD2 LYS+ 121 - QB LYS+ 65 13.23 +/- 0.86 0.004% * 0.5700% (0.99 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QB LYS+ 65 11.32 +/- 0.43 0.008% * 0.0480% (0.84 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 65 11.01 +/- 0.83 0.011% * 0.0089% (0.15 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QB LYS+ 65 15.34 +/- 0.56 0.001% * 0.0570% (0.99 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QB LYS+ 65 12.58 +/- 0.88 0.005% * 0.0128% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QB LYS+ 65 13.17 +/- 0.59 0.004% * 0.0143% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 104 - QB LYS+ 65 15.89 +/- 0.63 0.001% * 0.0143% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 65 16.52 +/- 0.42 0.001% * 0.0101% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 691 (1.66, 1.80, 33.13 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.19, residual support = 161.2: * O T QD LYS+ 65 - QB LYS+ 65 2.18 +/- 0.13 99.950% * 97.4795% (1.00 10.00 5.19 161.24) = 100.000% kept T QD LYS+ 38 - QB LYS+ 65 16.87 +/- 3.65 0.003% * 0.8998% (0.92 10.00 0.02 0.02) = 0.000% QB ALA 57 - QB LYS+ 65 8.71 +/- 0.35 0.027% * 0.0271% (0.28 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QB LYS+ 65 10.75 +/- 0.73 0.008% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QB LYS+ 65 12.45 +/- 0.38 0.003% * 0.0973% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QB LYS+ 65 10.58 +/- 0.53 0.008% * 0.0333% (0.34 1.00 0.02 0.02) = 0.000% T HG3 PRO 93 - QB LYS+ 65 16.70 +/- 0.50 0.001% * 0.3659% (0.38 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QB LYS+ 65 20.03 +/- 0.77 0.000% * 0.5519% (0.57 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QB LYS+ 65 19.59 +/- 0.46 0.000% * 0.2431% (0.25 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QB LYS+ 65 18.59 +/- 0.56 0.000% * 0.1504% (0.15 10.00 0.02 0.02) = 0.000% HB VAL 83 - QB LYS+ 65 22.37 +/- 0.40 0.000% * 0.0966% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 692 (2.93, 1.80, 33.13 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.19, residual support = 161.2: * T QE LYS+ 65 - QB LYS+ 65 2.78 +/- 0.65 99.992% * 98.8300% (1.00 10.00 5.19 161.24) = 100.000% kept T QE LYS+ 33 - QB LYS+ 65 16.51 +/- 1.73 0.005% * 0.8863% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - QB LYS+ 65 22.37 +/- 0.51 0.001% * 0.0954% (0.97 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QB LYS+ 65 20.82 +/- 1.30 0.001% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QB LYS+ 65 20.83 +/- 0.56 0.001% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QB LYS+ 65 26.10 +/- 0.35 0.000% * 0.0912% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 700 (3.96, 1.50, 25.13 ppm): 12 chemical-shift based assignments, quality = 0.923, support = 5.27, residual support = 161.2: * O T HA LYS+ 65 - HG2 LYS+ 65 2.91 +/- 0.52 99.145% * 97.8884% (0.92 10.00 5.27 161.24) = 99.999% kept HA2 GLY 16 - HG2 LYS+ 65 7.22 +/- 1.13 0.810% * 0.1023% (0.97 1.00 0.02 0.02) = 0.001% T HA ALA 120 - HG2 LYS+ 65 13.52 +/- 0.85 0.025% * 1.0031% (0.95 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HG2 LYS+ 65 16.76 +/- 0.66 0.005% * 0.6004% (0.57 10.00 0.02 0.02) = 0.000% QB SER 117 - HG2 LYS+ 65 16.00 +/- 0.62 0.007% * 0.0264% (0.25 1.00 0.02 0.02) = 0.000% HB THR 94 - HG2 LYS+ 65 19.09 +/- 0.91 0.002% * 0.0686% (0.65 1.00 0.02 0.02) = 0.000% QB SER 48 - HG2 LYS+ 65 19.56 +/- 1.14 0.002% * 0.0810% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HG2 LYS+ 65 19.68 +/- 1.09 0.002% * 0.0516% (0.49 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG2 LYS+ 65 19.59 +/- 1.06 0.002% * 0.0362% (0.34 1.00 0.02 0.02) = 0.000% QB SER 85 - HG2 LYS+ 65 26.97 +/- 0.91 0.000% * 0.1023% (0.97 1.00 0.02 0.02) = 0.000% HA GLN 32 - HG2 LYS+ 65 22.60 +/- 1.13 0.001% * 0.0210% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG2 LYS+ 65 29.09 +/- 0.95 0.000% * 0.0186% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 701 (1.80, 1.50, 25.13 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.71, residual support = 161.2: * O T QB LYS+ 65 - HG2 LYS+ 65 2.36 +/- 0.16 99.334% * 99.0387% (1.00 10.00 5.71 161.24) = 99.998% kept T QB LYS+ 66 - HG2 LYS+ 65 6.47 +/- 0.51 0.327% * 0.5607% (0.57 10.00 0.02 27.75) = 0.002% HB3 GLN 17 - HG2 LYS+ 65 7.23 +/- 1.74 0.334% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG2 LYS+ 65 13.90 +/- 0.99 0.003% * 0.0988% (1.00 1.00 0.02 0.02) = 0.000% HB VAL 41 - HG2 LYS+ 65 16.13 +/- 0.80 0.001% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG2 LYS+ 65 18.43 +/- 1.05 0.000% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 LYS+ 65 20.86 +/- 0.69 0.000% * 0.0971% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG2 LYS+ 65 20.86 +/- 0.84 0.000% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 703 (1.50, 1.50, 25.13 ppm): 1 diagonal assignment: * HG2 LYS+ 65 - HG2 LYS+ 65 (1.00) kept Peak 705 (1.66, 1.50, 25.13 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 161.2: * O T QD LYS+ 65 - HG2 LYS+ 65 2.34 +/- 0.08 99.941% * 96.4735% (1.00 10.00 4.44 161.24) = 100.000% kept T HD2 LYS+ 74 - HG2 LYS+ 65 10.68 +/- 1.28 0.014% * 0.5462% (0.57 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 65 19.07 +/- 4.47 0.002% * 0.8906% (0.92 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HG2 LYS+ 65 15.32 +/- 0.57 0.001% * 0.9626% (1.00 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG2 LYS+ 65 9.00 +/- 0.81 0.037% * 0.0268% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 65 13.81 +/- 0.94 0.003% * 0.0329% (0.34 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 65 22.85 +/- 0.98 0.000% * 0.5462% (0.57 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 LYS+ 65 22.54 +/- 0.70 0.000% * 0.2406% (0.25 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 65 21.45 +/- 0.83 0.000% * 0.1489% (0.15 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 65 18.25 +/- 0.94 0.000% * 0.0362% (0.38 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 65 23.69 +/- 1.06 0.000% * 0.0956% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 706 (2.93, 1.50, 25.13 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 161.2: * O T QE LYS+ 65 - HG2 LYS+ 65 2.60 +/- 0.22 99.998% * 98.8300% (1.00 10.00 4.44 161.24) = 100.000% kept T QE LYS+ 33 - HG2 LYS+ 65 17.70 +/- 1.80 0.001% * 0.8863% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG2 LYS+ 65 23.84 +/- 1.19 0.000% * 0.0954% (0.97 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG2 LYS+ 65 22.90 +/- 1.78 0.000% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG2 LYS+ 65 21.76 +/- 1.06 0.000% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG2 LYS+ 65 28.08 +/- 0.93 0.000% * 0.0912% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 707 (3.96, 1.66, 29.54 ppm): 60 chemical-shift based assignments, quality = 0.923, support = 4.75, residual support = 161.2: * T HA LYS+ 65 - QD LYS+ 65 3.22 +/- 0.44 94.640% * 96.9449% (0.92 10.00 4.75 161.24) = 99.997% kept HA2 GLY 16 - QD LYS+ 65 6.59 +/- 1.44 2.599% * 0.1014% (0.97 1.00 0.02 0.02) = 0.003% HA2 GLY 16 - QD LYS+ 38 15.54 +/- 5.29 0.857% * 0.0185% (0.18 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - QD LYS+ 38 17.29 +/- 4.39 0.046% * 0.1771% (0.17 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QD LYS+ 65 16.04 +/- 0.62 0.008% * 0.5946% (0.57 10.00 0.02 0.02) = 0.000% QB SER 117 - HD2 LYS+ 111 7.53 +/- 0.72 0.866% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 65 12.80 +/- 0.69 0.035% * 0.0993% (0.95 1.00 0.02 0.02) = 0.000% QB SER 117 - HD3 LYS+ 111 8.04 +/- 0.55 0.529% * 0.0065% (0.06 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QD LYS+ 102 14.51 +/- 1.33 0.020% * 0.1503% (0.14 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HD3 LYS+ 111 15.73 +/- 0.74 0.009% * 0.1472% (0.14 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HD2 LYS+ 111 15.38 +/- 0.79 0.011% * 0.0911% (0.09 10.00 0.02 0.02) = 0.000% HB THR 94 - HD3 LYS+ 111 12.86 +/- 0.92 0.041% * 0.0168% (0.16 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QD LYS+ 38 16.88 +/- 1.15 0.006% * 0.1086% (0.10 10.00 0.02 0.02) = 0.000% HA GLN 32 - QD LYS+ 38 10.13 +/- 0.42 0.123% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HB THR 94 - HD2 LYS+ 111 13.12 +/- 1.04 0.042% * 0.0104% (0.10 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - QD LYS+ 102 21.77 +/- 0.90 0.001% * 0.2450% (0.23 10.00 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 65 15.36 +/- 0.65 0.011% * 0.0262% (0.25 1.00 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 65 18.58 +/- 1.11 0.004% * 0.0803% (0.76 1.00 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 65 18.95 +/- 0.69 0.003% * 0.0679% (0.65 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HD3 LYS+ 111 23.60 +/- 0.50 0.001% * 0.2400% (0.23 10.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 65 18.61 +/- 0.91 0.003% * 0.0511% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 120 - HD3 LYS+ 111 16.51 +/- 0.46 0.007% * 0.0246% (0.23 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HD2 LYS+ 111 22.60 +/- 0.59 0.001% * 0.1485% (0.14 10.00 0.02 0.02) = 0.000% HD2 PRO 52 - HD3 LYS+ 111 14.73 +/- 1.23 0.016% * 0.0089% (0.08 1.00 0.02 0.02) = 0.000% HA ALA 120 - HD2 LYS+ 111 15.69 +/- 0.59 0.009% * 0.0152% (0.14 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HD2 LYS+ 111 14.13 +/- 1.37 0.025% * 0.0055% (0.05 1.00 0.02 0.02) = 0.000% HA GLN 32 - QD LYS+ 102 14.00 +/- 1.68 0.024% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 65 18.84 +/- 0.82 0.003% * 0.0358% (0.34 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 102 18.18 +/- 1.21 0.004% * 0.0251% (0.24 1.00 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 102 17.27 +/- 1.12 0.006% * 0.0172% (0.16 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 38 18.70 +/- 2.00 0.004% * 0.0181% (0.17 1.00 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 102 15.62 +/- 1.18 0.011% * 0.0066% (0.06 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HD3 LYS+ 111 17.23 +/- 0.83 0.005% * 0.0127% (0.12 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HD2 LYS+ 111 16.37 +/- 0.94 0.008% * 0.0078% (0.07 1.00 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 65 25.56 +/- 0.72 0.000% * 0.1014% (0.97 1.00 0.02 0.02) = 0.000% QB SER 48 - HD3 LYS+ 111 20.40 +/- 0.79 0.002% * 0.0199% (0.19 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD LYS+ 102 22.00 +/- 1.61 0.001% * 0.0256% (0.24 1.00 0.02 0.02) = 0.000% QB SER 48 - HD2 LYS+ 111 20.03 +/- 0.97 0.002% * 0.0123% (0.12 1.00 0.02 0.02) = 0.000% HA GLN 32 - QD LYS+ 65 21.61 +/- 1.01 0.001% * 0.0208% (0.20 1.00 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 38 21.12 +/- 1.42 0.002% * 0.0124% (0.12 1.00 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 102 23.93 +/- 0.96 0.001% * 0.0256% (0.24 1.00 0.02 0.02) = 0.000% QB SER 85 - HD3 LYS+ 111 24.85 +/- 0.78 0.001% * 0.0251% (0.24 1.00 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 38 19.21 +/- 1.38 0.003% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 102 25.69 +/- 0.89 0.000% * 0.0203% (0.19 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HD3 LYS+ 111 30.72 +/- 1.56 0.000% * 0.0515% (0.05 10.00 0.02 0.02) = 0.000% QB SER 85 - HD2 LYS+ 111 25.17 +/- 0.92 0.001% * 0.0155% (0.15 1.00 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 38 25.97 +/- 1.21 0.000% * 0.0185% (0.18 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 LYS+ 111 27.64 +/- 1.07 0.000% * 0.0251% (0.24 1.00 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 38 26.34 +/- 2.43 0.000% * 0.0147% (0.14 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD2 LYS+ 111 26.79 +/- 1.11 0.000% * 0.0155% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 65 27.69 +/- 0.75 0.000% * 0.0184% (0.18 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 102 26.31 +/- 1.30 0.000% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% HA ALA 88 - HD3 LYS+ 111 23.40 +/- 0.84 0.001% * 0.0046% (0.04 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 102 29.16 +/- 1.11 0.000% * 0.0129% (0.12 1.00 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 102 25.61 +/- 1.09 0.000% * 0.0046% (0.04 1.00 0.02 0.02) = 0.000% HA ALA 88 - HD2 LYS+ 111 23.86 +/- 1.03 0.001% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 38 28.60 +/- 2.67 0.000% * 0.0065% (0.06 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 38 30.69 +/- 2.85 0.000% * 0.0093% (0.09 1.00 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 38 29.08 +/- 1.52 0.000% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HA GLN 32 - HD2 LYS+ 111 30.87 +/- 1.56 0.000% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.02 A, kept. Peak 708 (1.80, 1.66, 29.54 ppm): 40 chemical-shift based assignments, quality = 0.887, support = 5.13, residual support = 161.1: * O T QB LYS+ 65 - QD LYS+ 65 2.18 +/- 0.13 57.664% * 77.3143% (1.00 10.00 5.19 161.24) = 85.025% kept O T QB LYS+ 102 - QD LYS+ 102 2.35 +/- 0.36 40.992% * 19.1545% (0.25 10.00 4.75 160.30) = 14.975% kept HB3 GLN 17 - QD LYS+ 65 6.89 +/- 1.92 0.418% * 0.0469% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 38 9.29 +/- 3.07 0.548% * 0.0141% (0.18 1.00 0.02 0.02) = 0.000% T QB LYS+ 102 - QD LYS+ 38 8.54 +/- 2.36 0.041% * 0.1384% (0.18 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 65 6.57 +/- 0.33 0.080% * 0.0438% (0.57 1.00 0.02 27.75) = 0.000% T HG2 PRO 93 - HD2 LYS+ 111 9.30 +/- 1.04 0.013% * 0.0989% (0.13 10.00 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 38 9.48 +/- 1.60 0.022% * 0.0530% (0.07 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 102 6.45 +/- 0.89 0.192% * 0.0049% (0.06 1.00 0.02 22.36) = 0.000% T HB VAL 41 - QD LYS+ 102 11.20 +/- 1.16 0.004% * 0.0733% (0.09 10.00 0.02 0.02) = 0.000% T QB LYS+ 65 - QD LYS+ 38 16.87 +/- 3.65 0.002% * 0.1412% (0.18 10.00 0.02 0.02) = 0.000% HG2 PRO 93 - HD3 LYS+ 111 9.68 +/- 0.94 0.009% * 0.0160% (0.21 1.00 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 65 18.04 +/- 0.94 0.000% * 0.6458% (0.84 10.00 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 65 16.12 +/- 0.65 0.000% * 0.2902% (0.38 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 65 13.86 +/- 0.87 0.001% * 0.0771% (1.00 1.00 0.02 0.02) = 0.000% T QB LYS+ 102 - QD LYS+ 65 20.06 +/- 0.61 0.000% * 0.7578% (0.98 10.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD LYS+ 38 17.64 +/- 4.79 0.005% * 0.0086% (0.11 1.00 0.02 0.02) = 0.000% T QB LYS+ 65 - HD3 LYS+ 111 19.59 +/- 0.46 0.000% * 0.1914% (0.25 10.00 0.02 0.02) = 0.000% T QB LYS+ 65 - QD LYS+ 102 20.03 +/- 0.77 0.000% * 0.1954% (0.25 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 38 14.51 +/- 2.82 0.003% * 0.0080% (0.10 1.00 0.02 0.02) = 0.000% T QB LYS+ 65 - HD2 LYS+ 111 18.59 +/- 0.56 0.000% * 0.1184% (0.15 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 102 14.42 +/- 0.81 0.001% * 0.0195% (0.25 1.00 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 102 21.72 +/- 1.00 0.000% * 0.1632% (0.21 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HD2 LYS+ 111 20.36 +/- 0.84 0.000% * 0.1161% (0.15 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 38 12.41 +/- 1.10 0.002% * 0.0035% (0.05 1.00 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 38 25.10 +/- 2.16 0.000% * 0.1180% (0.15 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 102 16.77 +/- 0.92 0.000% * 0.0111% (0.14 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD3 LYS+ 111 17.86 +/- 0.66 0.000% * 0.0108% (0.14 1.00 0.02 0.02) = 0.000% T HB VAL 41 - HD2 LYS+ 111 22.71 +/- 1.04 0.000% * 0.0445% (0.06 10.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD3 LYS+ 111 19.87 +/- 0.95 0.000% * 0.0188% (0.24 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 LYS+ 111 17.05 +/- 0.64 0.000% * 0.0067% (0.09 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 65 20.49 +/- 0.63 0.000% * 0.0193% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 LYS+ 111 18.22 +/- 1.10 0.000% * 0.0048% (0.06 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD LYS+ 102 23.29 +/- 1.11 0.000% * 0.0119% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 LYS+ 111 18.78 +/- 1.06 0.000% * 0.0030% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD3 LYS+ 111 25.43 +/- 0.87 0.000% * 0.0191% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD3 LYS+ 111 22.69 +/- 1.08 0.000% * 0.0072% (0.09 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 LYS+ 111 25.19 +/- 0.91 0.000% * 0.0118% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD3 LYS+ 111 27.27 +/- 0.87 0.000% * 0.0116% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD2 LYS+ 111 26.42 +/- 1.04 0.000% * 0.0072% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 710 (1.50, 1.66, 29.54 ppm): 50 chemical-shift based assignments, quality = 0.995, support = 4.41, residual support = 160.4: * O T HG2 LYS+ 65 - QD LYS+ 65 2.34 +/- 0.08 86.207% * 56.2251% (1.00 10.00 4.44 161.24) = 99.457% kept T QD LYS+ 66 - QD LYS+ 65 5.97 +/- 0.92 0.648% * 40.8278% (0.73 10.00 4.17 27.75) = 0.543% O HB3 LYS+ 111 - HD2 LYS+ 111 3.50 +/- 0.19 7.988% * 0.0015% (0.03 1.00 0.02 315.03) = 0.000% O HB3 LYS+ 111 - HD3 LYS+ 111 3.84 +/- 0.12 4.491% * 0.0024% (0.04 1.00 0.02 315.03) = 0.000% T HB2 LYS+ 74 - QD LYS+ 65 11.56 +/- 0.81 0.007% * 0.4696% (0.84 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 38 8.01 +/- 1.97 0.380% * 0.0023% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 104 - QD LYS+ 102 6.87 +/- 0.82 0.209% * 0.0035% (0.06 1.00 0.02 0.27) = 0.000% T HD3 LYS+ 74 - QD LYS+ 65 11.44 +/- 1.03 0.007% * 0.0868% (0.15 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 65 15.75 +/- 0.86 0.001% * 0.5573% (0.99 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HD3 LYS+ 111 12.90 +/- 1.09 0.003% * 0.1380% (0.25 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 102 14.51 +/- 1.49 0.002% * 0.1409% (0.25 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QD LYS+ 38 19.07 +/- 4.47 0.002% * 0.1027% (0.18 10.00 0.02 0.02) = 0.000% T QD LYS+ 66 - QD LYS+ 38 16.28 +/- 2.91 0.002% * 0.0746% (0.13 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD LYS+ 102 12.87 +/- 1.28 0.004% * 0.0354% (0.06 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD LYS+ 65 15.69 +/- 0.76 0.001% * 0.1402% (0.25 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 38 17.53 +/- 2.17 0.001% * 0.1018% (0.18 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD LYS+ 38 18.50 +/- 3.21 0.001% * 0.0858% (0.15 10.00 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 65 15.24 +/- 1.08 0.001% * 0.0557% (0.99 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HD3 LYS+ 111 14.87 +/- 1.00 0.001% * 0.0347% (0.06 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 102 10.94 +/- 1.45 0.012% * 0.0032% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 104 - QD LYS+ 38 10.18 +/- 0.69 0.014% * 0.0026% (0.05 1.00 0.02 0.02) = 0.000% T QD LYS+ 66 - QD LYS+ 102 18.86 +/- 0.98 0.000% * 0.1032% (0.18 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HD2 LYS+ 111 12.56 +/- 1.10 0.004% * 0.0085% (0.15 1.00 0.02 0.02) = 0.000% T QD LYS+ 66 - HD3 LYS+ 111 19.22 +/- 1.18 0.000% * 0.1011% (0.18 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD LYS+ 38 15.61 +/- 1.14 0.001% * 0.0256% (0.05 10.00 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 38 14.91 +/- 2.04 0.002% * 0.0102% (0.18 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 65 14.40 +/- 1.05 0.002% * 0.0125% (0.22 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HD3 LYS+ 111 21.58 +/- 1.06 0.000% * 0.1163% (0.21 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HD3 LYS+ 111 22.54 +/- 0.70 0.000% * 0.1392% (0.25 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QD LYS+ 102 22.85 +/- 0.98 0.000% * 0.1421% (0.25 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HD2 LYS+ 111 21.45 +/- 0.83 0.000% * 0.0861% (0.15 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HD3 LYS+ 111 19.14 +/- 1.21 0.000% * 0.0215% (0.04 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - QD LYS+ 38 20.18 +/- 3.13 0.000% * 0.0158% (0.03 10.00 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 102 17.81 +/- 0.99 0.000% * 0.0141% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 104 - QD LYS+ 65 18.09 +/- 0.76 0.000% * 0.0140% (0.25 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - QD LYS+ 102 21.18 +/- 1.07 0.000% * 0.0219% (0.04 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 65 18.52 +/- 0.70 0.000% * 0.0098% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HD2 LYS+ 111 14.65 +/- 1.02 0.002% * 0.0021% (0.04 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HD2 LYS+ 111 18.29 +/- 1.11 0.000% * 0.0063% (0.11 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD LYS+ 102 20.54 +/- 0.95 0.000% * 0.0119% (0.21 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HD2 LYS+ 111 21.03 +/- 1.18 0.000% * 0.0072% (0.13 1.00 0.02 0.02) = 0.000% HG LEU 104 - HD3 LYS+ 111 19.36 +/- 0.80 0.000% * 0.0035% (0.06 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HD3 LYS+ 111 24.69 +/- 0.89 0.000% * 0.0138% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 102 19.00 +/- 1.33 0.000% * 0.0025% (0.04 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HD2 LYS+ 111 24.52 +/- 0.93 0.000% * 0.0085% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 104 - HD2 LYS+ 111 19.56 +/- 0.76 0.000% * 0.0021% (0.04 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HD2 LYS+ 111 18.49 +/- 1.30 0.000% * 0.0013% (0.02 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HD3 LYS+ 111 22.43 +/- 0.77 0.000% * 0.0031% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HD2 LYS+ 111 22.26 +/- 0.78 0.000% * 0.0019% (0.03 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 38 23.71 +/- 1.63 0.000% * 0.0018% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 712 (1.66, 1.66, 29.54 ppm): 5 diagonal assignments: * QD LYS+ 65 - QD LYS+ 65 (1.00) kept QD LYS+ 38 - QD LYS+ 38 (0.17) kept QD LYS+ 102 - QD LYS+ 102 (0.14) kept HD3 LYS+ 111 - HD3 LYS+ 111 (0.06) kept HD2 LYS+ 111 - HD2 LYS+ 111 (0.02) kept Peak 713 (2.93, 1.66, 29.54 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 161.2: * O T QE LYS+ 65 - QD LYS+ 65 2.10 +/- 0.02 99.936% * 97.0780% (1.00 10.00 4.00 161.24) = 100.000% kept T QE LYS+ 33 - QD LYS+ 38 10.57 +/- 1.37 0.016% * 0.1590% (0.16 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - QD LYS+ 65 16.69 +/- 1.71 0.000% * 0.8706% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 38 7.90 +/- 0.56 0.040% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - QD LYS+ 38 18.50 +/- 4.26 0.001% * 0.1773% (0.18 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - QD LYS+ 102 16.57 +/- 1.21 0.000% * 0.2201% (0.23 10.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 102 12.06 +/- 1.54 0.004% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HD3 LYS+ 111 21.29 +/- 1.03 0.000% * 0.2403% (0.25 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HD2 LYS+ 111 20.22 +/- 1.12 0.000% * 0.1487% (0.15 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - QD LYS+ 102 22.05 +/- 1.02 0.000% * 0.2454% (0.25 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - QD LYS+ 38 16.31 +/- 0.87 0.000% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - QD LYS+ 102 18.09 +/- 1.42 0.000% * 0.0237% (0.24 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - QD LYS+ 65 22.84 +/- 1.11 0.000% * 0.0937% (0.97 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 65 21.90 +/- 1.46 0.000% * 0.0589% (0.61 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 65 20.84 +/- 0.96 0.000% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HD3 LYS+ 111 29.50 +/- 1.21 0.000% * 0.2155% (0.22 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 65 26.88 +/- 0.80 0.000% * 0.0896% (0.92 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 102 21.80 +/- 1.08 0.000% * 0.0227% (0.23 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HD2 LYS+ 111 29.32 +/- 1.29 0.000% * 0.1334% (0.14 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HD3 LYS+ 111 24.70 +/- 1.33 0.000% * 0.0222% (0.23 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 38 24.86 +/- 1.25 0.000% * 0.0164% (0.17 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HD3 LYS+ 111 23.34 +/- 1.50 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HD2 LYS+ 111 25.24 +/- 1.37 0.000% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HD2 LYS+ 111 23.07 +/- 1.66 0.000% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HD3 LYS+ 111 30.34 +/- 1.23 0.000% * 0.0232% (0.24 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 102 27.00 +/- 1.02 0.000% * 0.0092% (0.09 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HD3 LYS+ 111 30.13 +/- 1.87 0.000% * 0.0146% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HD2 LYS+ 111 30.52 +/- 1.26 0.000% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 38 27.64 +/- 2.58 0.000% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HD2 LYS+ 111 30.34 +/- 1.93 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 721 (3.96, 2.93, 42.22 ppm): 24 chemical-shift based assignments, quality = 0.91, support = 4.73, residual support = 158.9: * T HA LYS+ 65 - QE LYS+ 65 3.87 +/- 0.86 84.153% * 88.0388% (0.92 10.00 4.75 161.24) = 98.438% kept T HA GLN 32 - QE LYS+ 33 6.50 +/- 1.13 12.076% * 9.7024% (0.10 10.00 3.58 12.25) = 1.557% kept HA2 GLY 16 - QE LYS+ 65 7.14 +/- 1.37 3.307% * 0.0920% (0.97 1.00 0.02 0.02) = 0.004% T HA LYS+ 65 - QE LYS+ 33 16.39 +/- 1.92 0.030% * 0.4526% (0.47 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QE LYS+ 65 16.19 +/- 0.88 0.024% * 0.5399% (0.57 10.00 0.02 0.02) = 0.000% HA ALA 120 - QE LYS+ 65 12.93 +/- 1.10 0.103% * 0.0902% (0.95 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QE LYS+ 33 13.10 +/- 2.05 0.190% * 0.0473% (0.50 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QE LYS+ 33 22.88 +/- 1.78 0.003% * 0.2776% (0.29 10.00 0.02 0.02) = 0.000% QB SER 117 - QE LYS+ 65 15.27 +/- 0.90 0.037% * 0.0238% (0.25 1.00 0.02 0.02) = 0.000% QB SER 48 - QE LYS+ 65 18.25 +/- 0.86 0.012% * 0.0729% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QE LYS+ 65 18.08 +/- 1.20 0.014% * 0.0464% (0.49 1.00 0.02 0.02) = 0.000% HB THR 94 - QE LYS+ 65 18.72 +/- 0.88 0.010% * 0.0617% (0.65 1.00 0.02 0.02) = 0.000% T HA GLN 32 - QE LYS+ 65 21.94 +/- 1.32 0.003% * 0.1887% (0.20 10.00 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 65 18.35 +/- 1.25 0.013% * 0.0325% (0.34 1.00 0.02 0.02) = 0.000% QB SER 85 - QE LYS+ 33 22.03 +/- 1.01 0.004% * 0.0473% (0.50 1.00 0.02 0.02) = 0.000% HB THR 94 - QE LYS+ 33 21.09 +/- 1.07 0.005% * 0.0317% (0.33 1.00 0.02 0.02) = 0.000% QB SER 85 - QE LYS+ 65 25.36 +/- 0.79 0.002% * 0.0920% (0.97 1.00 0.02 0.02) = 0.000% HA ALA 120 - QE LYS+ 33 23.26 +/- 1.89 0.003% * 0.0464% (0.49 1.00 0.02 0.02) = 0.000% QB SER 48 - QE LYS+ 33 22.39 +/- 0.99 0.003% * 0.0375% (0.39 1.00 0.02 0.02) = 0.000% QB SER 117 - QE LYS+ 33 23.35 +/- 1.25 0.003% * 0.0122% (0.13 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 33 26.95 +/- 1.50 0.001% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QE LYS+ 33 28.49 +/- 1.39 0.001% * 0.0239% (0.25 1.00 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 65 27.42 +/- 1.00 0.001% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 33 26.12 +/- 1.07 0.001% * 0.0086% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 722 (1.80, 2.93, 42.22 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 5.19, residual support = 161.2: * T QB LYS+ 65 - QE LYS+ 65 2.78 +/- 0.65 96.019% * 98.8024% (1.00 10.00 5.19 161.24) = 99.998% kept HB3 GLN 17 - QE LYS+ 65 7.23 +/- 1.56 1.651% * 0.0599% (0.61 1.00 0.02 0.02) = 0.001% HB2 LEU 71 - QE LYS+ 33 7.36 +/- 1.55 1.580% * 0.0507% (0.51 1.00 0.02 0.02) = 0.001% QB LYS+ 66 - QE LYS+ 65 6.86 +/- 0.75 0.499% * 0.0559% (0.57 1.00 0.02 27.75) = 0.000% HB VAL 41 - QE LYS+ 33 9.94 +/- 1.60 0.180% * 0.0191% (0.19 1.00 0.02 0.02) = 0.000% T QB LYS+ 65 - QE LYS+ 33 16.51 +/- 1.73 0.005% * 0.5079% (0.51 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 65 14.20 +/- 1.20 0.011% * 0.0986% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 33 13.04 +/- 2.43 0.030% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QE LYS+ 33 15.53 +/- 1.34 0.008% * 0.0498% (0.50 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 65 17.69 +/- 1.24 0.002% * 0.0825% (0.84 1.00 0.02 0.02) = 0.000% HB VAL 41 - QE LYS+ 65 16.36 +/- 0.97 0.004% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 33 16.47 +/- 1.69 0.005% * 0.0288% (0.29 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QE LYS+ 65 20.27 +/- 0.64 0.001% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 33 16.78 +/- 1.17 0.004% * 0.0127% (0.13 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 65 20.58 +/- 0.92 0.001% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 33 25.18 +/- 1.14 0.000% * 0.0424% (0.43 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.02 A, kept. Peak 724 (1.50, 2.93, 42.22 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 161.2: * O T HG2 LYS+ 65 - QE LYS+ 65 2.60 +/- 0.22 98.662% * 98.8048% (1.00 10.00 4.44 161.24) = 99.999% kept QD LYS+ 66 - QE LYS+ 65 6.34 +/- 1.10 1.023% * 0.0717% (0.73 1.00 0.02 27.75) = 0.001% QG2 THR 26 - QE LYS+ 33 7.94 +/- 1.12 0.234% * 0.0503% (0.51 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QE LYS+ 65 11.45 +/- 0.97 0.018% * 0.0825% (0.84 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QE LYS+ 33 17.70 +/- 1.80 0.001% * 0.5079% (0.51 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 65 11.21 +/- 1.25 0.025% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QE LYS+ 65 15.33 +/- 1.01 0.003% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QE LYS+ 65 15.83 +/- 1.45 0.002% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QE LYS+ 33 14.32 +/- 1.38 0.005% * 0.0424% (0.43 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QE LYS+ 33 12.51 +/- 1.47 0.012% * 0.0113% (0.11 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QE LYS+ 65 14.77 +/- 1.23 0.003% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QE LYS+ 65 15.82 +/- 0.76 0.002% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QE LYS+ 33 18.02 +/- 1.87 0.001% * 0.0369% (0.37 1.00 0.02 0.02) = 0.000% HG LEU 104 - QE LYS+ 33 16.62 +/- 1.24 0.002% * 0.0127% (0.13 1.00 0.02 0.02) = 0.000% HG LEU 104 - QE LYS+ 65 18.33 +/- 0.77 0.001% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 65 18.25 +/- 0.98 0.001% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QE LYS+ 33 22.75 +/- 1.79 0.000% * 0.0503% (0.51 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 33 17.02 +/- 1.37 0.002% * 0.0078% (0.08 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QE LYS+ 33 21.29 +/- 1.86 0.000% * 0.0127% (0.13 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 33 26.46 +/- 1.28 0.000% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 726 (1.66, 2.93, 42.22 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 161.2: * O T QD LYS+ 65 - QE LYS+ 65 2.10 +/- 0.02 99.943% * 96.2302% (1.00 10.00 4.00 161.24) = 100.000% kept T QD LYS+ 38 - QE LYS+ 33 10.57 +/- 1.37 0.016% * 0.4567% (0.47 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - QE LYS+ 65 18.50 +/- 4.26 0.001% * 0.8883% (0.92 10.00 0.02 0.02) = 0.000% QB ALA 57 - QE LYS+ 65 8.55 +/- 0.92 0.028% * 0.0268% (0.28 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 65 11.14 +/- 1.24 0.006% * 0.0545% (0.57 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 33 16.69 +/- 1.71 0.000% * 0.4947% (0.51 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 33 16.57 +/- 1.21 0.000% * 0.2801% (0.29 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 65 15.08 +/- 0.91 0.001% * 0.0960% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 65 13.13 +/- 0.99 0.002% * 0.0328% (0.34 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 65 22.05 +/- 1.02 0.000% * 0.5448% (0.57 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 65 21.29 +/- 1.03 0.000% * 0.2400% (0.25 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 65 20.22 +/- 1.12 0.000% * 0.1485% (0.15 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 33 15.67 +/- 1.42 0.001% * 0.0280% (0.29 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 65 17.46 +/- 1.07 0.000% * 0.0361% (0.38 1.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 33 18.69 +/- 1.08 0.000% * 0.0490% (0.51 1.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 65 22.76 +/- 0.85 0.000% * 0.0954% (0.99 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 33 21.70 +/- 1.58 0.000% * 0.0494% (0.51 1.00 0.02 0.02) = 0.000% QB ALA 57 - QE LYS+ 33 18.87 +/- 1.35 0.000% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 33 29.50 +/- 1.21 0.000% * 0.1234% (0.13 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 33 22.99 +/- 2.03 0.000% * 0.0169% (0.18 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 33 29.32 +/- 1.29 0.000% * 0.0763% (0.08 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 33 25.24 +/- 1.18 0.000% * 0.0186% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 727 (2.93, 2.93, 42.22 ppm): 2 diagonal assignments: * QE LYS+ 65 - QE LYS+ 65 (1.00) kept QE LYS+ 33 - QE LYS+ 33 (0.46) kept Peak 728 (4.07, 4.07, 57.65 ppm): 1 diagonal assignment: * HA LYS+ 66 - HA LYS+ 66 (1.00) kept Peak 729 (1.82, 4.07, 57.65 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.98, residual support = 112.8: * O T QB LYS+ 66 - HA LYS+ 66 2.43 +/- 0.05 95.577% * 98.9428% (1.00 10.00 4.98 112.78) = 99.997% kept QB LYS+ 65 - HA LYS+ 66 4.10 +/- 0.15 4.178% * 0.0560% (0.57 1.00 0.02 27.75) = 0.002% HG LEU 123 - HA LYS+ 66 6.90 +/- 0.72 0.239% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 66 13.83 +/- 0.37 0.003% * 0.0521% (0.53 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA LYS+ 66 15.78 +/- 0.55 0.001% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LYS+ 66 22.09 +/- 1.15 0.000% * 0.5602% (0.57 10.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA LYS+ 66 18.25 +/- 0.56 0.001% * 0.0680% (0.69 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LYS+ 66 19.57 +/- 0.72 0.000% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 66 20.88 +/- 0.74 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 731 (1.44, 4.07, 57.65 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 112.8: * O T QG LYS+ 66 - HA LYS+ 66 2.61 +/- 0.15 98.093% * 98.9829% (1.00 10.00 4.31 112.78) = 99.995% kept T HG LEU 67 - HA LYS+ 66 5.82 +/- 0.78 1.079% * 0.3715% (0.38 10.00 0.02 9.77) = 0.004% HB3 LEU 67 - HA LYS+ 66 6.07 +/- 0.35 0.692% * 0.0936% (0.95 1.00 0.02 9.77) = 0.001% QB ALA 61 - HA LYS+ 66 8.16 +/- 0.22 0.109% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA LYS+ 66 11.56 +/- 0.60 0.014% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HA LYS+ 66 13.67 +/- 0.58 0.005% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 73 - HA LYS+ 66 15.78 +/- 0.41 0.002% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 66 14.83 +/- 0.75 0.003% * 0.0521% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 66 16.83 +/- 0.50 0.001% * 0.0600% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA LYS+ 66 21.48 +/- 1.26 0.000% * 0.0859% (0.87 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 66 26.33 +/- 1.25 0.000% * 0.0640% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 66 25.65 +/- 0.72 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 732 (1.51, 4.07, 57.65 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 112.8: * T QD LYS+ 66 - HA LYS+ 66 2.23 +/- 0.22 99.324% * 98.7926% (1.00 10.00 4.31 112.78) = 99.999% kept HG2 LYS+ 65 - HA LYS+ 66 6.47 +/- 0.68 0.664% * 0.0717% (0.73 1.00 0.02 27.75) = 0.000% T HD2 LYS+ 121 - HA LYS+ 66 12.88 +/- 1.12 0.004% * 0.7911% (0.80 10.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HA LYS+ 66 12.33 +/- 0.78 0.004% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 66 15.40 +/- 0.71 0.001% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LYS+ 66 15.37 +/- 0.85 0.001% * 0.0520% (0.53 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 66 15.36 +/- 0.41 0.001% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 66 18.54 +/- 0.54 0.000% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 66 19.19 +/- 0.61 0.000% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 733 (2.87, 4.07, 57.65 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.89, residual support = 112.8: * T QE LYS+ 66 - HA LYS+ 66 4.02 +/- 0.51 99.539% * 99.6609% (1.00 10.00 3.89 112.78) = 100.000% kept HB2 ASN 69 - HA LYS+ 66 10.38 +/- 0.77 0.454% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA LYS+ 66 22.88 +/- 0.71 0.003% * 0.2219% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASN 35 - HA LYS+ 66 22.26 +/- 0.92 0.004% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 734 (4.07, 1.82, 33.88 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.98, residual support = 112.8: * O T HA LYS+ 66 - QB LYS+ 66 2.43 +/- 0.05 99.928% * 99.9488% (1.00 10.00 4.98 112.78) = 100.000% kept HA1 GLY 16 - QB LYS+ 66 8.19 +/- 0.44 0.071% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QB LYS+ 66 19.80 +/- 0.71 0.000% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QB LYS+ 66 26.05 +/- 0.52 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 735 (1.82, 1.82, 33.88 ppm): 1 diagonal assignment: * QB LYS+ 66 - QB LYS+ 66 (1.00) kept Peak 737 (1.44, 1.82, 33.88 ppm): 12 chemical-shift based assignments, quality = 0.993, support = 4.3, residual support = 111.6: * O T QG LYS+ 66 - QB LYS+ 66 2.05 +/- 0.01 96.167% * 71.9610% (1.00 10.00 4.31 112.78) = 98.815% kept T HG LEU 67 - QB LYS+ 66 4.84 +/- 1.35 3.070% * 27.0078% (0.38 10.00 4.02 9.77) = 1.184% kept HB3 LEU 67 - QB LYS+ 66 5.04 +/- 0.69 0.676% * 0.0681% (0.95 1.00 0.02 9.77) = 0.001% QB ALA 61 - QB LYS+ 66 7.00 +/- 0.16 0.061% * 0.0601% (0.84 1.00 0.02 0.02) = 0.000% HG LEU 40 - QB LYS+ 66 9.07 +/- 0.72 0.015% * 0.0350% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QB LYS+ 66 10.21 +/- 0.50 0.007% * 0.0350% (0.49 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - QB LYS+ 66 17.62 +/- 1.19 0.000% * 0.6242% (0.87 10.00 0.02 0.02) = 0.000% HG LEU 73 - QB LYS+ 66 13.37 +/- 0.54 0.001% * 0.0681% (0.95 1.00 0.02 0.02) = 0.000% QB ALA 110 - QB LYS+ 66 13.54 +/- 0.45 0.001% * 0.0436% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QB LYS+ 66 13.57 +/- 0.57 0.001% * 0.0379% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 80 - QB LYS+ 66 22.73 +/- 1.29 0.000% * 0.0466% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QB LYS+ 66 21.99 +/- 0.79 0.000% * 0.0126% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 738 (1.51, 1.82, 33.88 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 112.8: * O T QD LYS+ 66 - QB LYS+ 66 2.24 +/- 0.09 99.685% * 98.1588% (1.00 10.00 4.31 112.78) = 99.998% kept T HG2 LYS+ 65 - QB LYS+ 66 6.47 +/- 0.51 0.245% * 0.7128% (0.73 10.00 0.02 27.75) = 0.002% T HD2 LYS+ 121 - QB LYS+ 66 9.27 +/- 0.98 0.027% * 0.7860% (0.80 10.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QB LYS+ 66 8.83 +/- 0.72 0.031% * 0.0674% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 104 - QB LYS+ 66 12.06 +/- 0.77 0.005% * 0.0674% (0.69 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 66 12.91 +/- 0.85 0.003% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QB LYS+ 66 13.17 +/- 0.52 0.003% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 66 14.96 +/- 0.56 0.001% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QB LYS+ 66 16.44 +/- 0.50 0.001% * 0.0635% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 739 (2.87, 1.82, 33.88 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.85, residual support = 112.8: * T QE LYS+ 66 - QB LYS+ 66 3.43 +/- 0.30 99.747% * 99.6609% (1.00 10.00 3.85 112.78) = 100.000% kept HB2 ASN 69 - QB LYS+ 66 9.86 +/- 0.78 0.246% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - QB LYS+ 66 19.69 +/- 0.73 0.003% * 0.2219% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASN 35 - QB LYS+ 66 19.37 +/- 0.87 0.004% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 746 (4.07, 1.44, 25.66 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 112.8: * O T HA LYS+ 66 - QG LYS+ 66 2.61 +/- 0.15 86.107% * 99.8680% (1.00 10.00 4.31 112.78) = 99.999% kept T HA LYS+ 66 - HG LEU 67 5.82 +/- 0.78 0.908% * 0.0769% (0.08 10.00 0.02 9.77) = 0.001% HA1 GLY 16 - HG LEU 67 6.93 +/- 2.64 12.918% * 0.0010% (0.01 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - QG LYS+ 66 8.79 +/- 0.62 0.065% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QG LYS+ 66 21.62 +/- 0.71 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG LEU 67 17.74 +/- 1.24 0.001% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QG LYS+ 66 26.39 +/- 0.75 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG LEU 67 28.27 +/- 1.08 0.000% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 747 (1.82, 1.44, 25.66 ppm): 18 chemical-shift based assignments, quality = 0.995, support = 4.32, residual support = 111.8: * O T QB LYS+ 66 - QG LYS+ 66 2.05 +/- 0.01 88.811% * 85.2009% (1.00 10.00 4.31 112.78) = 98.823% kept QB LYS+ 65 - QG LYS+ 66 3.34 +/- 0.60 6.956% * 12.9203% (0.57 1.00 5.36 27.75) = 1.174% kept T QB LYS+ 66 - HG LEU 67 4.84 +/- 1.35 2.894% * 0.0656% (0.08 10.00 0.02 9.77) = 0.002% HG LEU 123 - QG LYS+ 66 4.62 +/- 0.76 1.222% * 0.0482% (0.57 1.00 0.02 0.02) = 0.001% T HB VAL 41 - QG LYS+ 66 14.74 +/- 0.50 0.001% * 0.8060% (0.95 10.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG LEU 67 7.54 +/- 1.09 0.055% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% T HB VAL 41 - HG LEU 67 11.39 +/- 0.66 0.003% * 0.0620% (0.07 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - QG LYS+ 66 16.47 +/- 0.74 0.000% * 0.5853% (0.69 10.00 0.02 0.02) = 0.000% HG LEU 123 - HG LEU 67 8.87 +/- 2.24 0.045% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QG LYS+ 66 13.61 +/- 0.41 0.001% * 0.0448% (0.53 1.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HG LEU 67 14.31 +/- 1.82 0.001% * 0.0451% (0.05 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG LEU 67 9.67 +/- 0.97 0.010% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QG LYS+ 66 16.71 +/- 0.87 0.000% * 0.0764% (0.90 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QG LYS+ 66 17.19 +/- 0.82 0.000% * 0.0712% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QG LYS+ 66 17.65 +/- 1.24 0.000% * 0.0482% (0.57 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG LEU 67 15.48 +/- 1.51 0.001% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG LEU 67 20.59 +/- 1.15 0.000% * 0.0059% (0.07 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG LEU 67 22.46 +/- 1.53 0.000% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 749 (1.44, 1.44, 25.66 ppm): 2 diagonal assignments: * QG LYS+ 66 - QG LYS+ 66 (1.00) kept HG LEU 67 - HG LEU 67 (0.03) kept Peak 750 (1.51, 1.44, 25.66 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 112.8: * O T QD LYS+ 66 - QG LYS+ 66 2.10 +/- 0.03 99.409% * 98.6006% (1.00 10.00 4.00 112.78) = 100.000% kept HG2 LYS+ 65 - QG LYS+ 66 5.67 +/- 0.57 0.343% * 0.0716% (0.73 1.00 0.02 27.75) = 0.000% T QD LYS+ 66 - HG LEU 67 6.59 +/- 0.84 0.159% * 0.0759% (0.08 10.00 0.02 9.77) = 0.000% T HD2 LYS+ 121 - QG LYS+ 66 9.89 +/- 0.94 0.012% * 0.7895% (0.80 10.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QG LYS+ 66 9.85 +/- 0.91 0.011% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HG LEU 67 12.05 +/- 2.62 0.008% * 0.0608% (0.06 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG LEU 67 9.21 +/- 1.50 0.026% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QG LYS+ 66 13.05 +/- 0.87 0.002% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 104 - QG LYS+ 66 13.79 +/- 0.85 0.001% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HG LEU 67 10.77 +/- 2.87 0.015% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QG LYS+ 66 13.58 +/- 0.72 0.001% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QG LYS+ 66 14.88 +/- 0.75 0.001% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 104 - HG LEU 67 11.35 +/- 2.36 0.008% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HG LEU 67 13.97 +/- 1.38 0.001% * 0.0285% (0.03 10.00 0.02 0.02) = 0.000% QG2 THR 26 - QG LYS+ 66 17.17 +/- 0.70 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG LEU 67 14.65 +/- 1.34 0.001% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HG LEU 67 16.04 +/- 1.39 0.001% * 0.0049% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG LEU 67 18.98 +/- 1.85 0.000% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 751 (2.87, 1.44, 25.66 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.56, residual support = 112.8: * O T QE LYS+ 66 - QG LYS+ 66 2.12 +/- 0.12 99.870% * 99.5585% (1.00 10.00 3.56 112.78) = 100.000% kept T QE LYS+ 66 - HG LEU 67 8.21 +/- 1.01 0.051% * 0.0766% (0.08 10.00 0.02 9.77) = 0.000% HB2 ASN 69 - HG LEU 67 7.37 +/- 0.80 0.074% * 0.0024% (0.02 1.00 0.02 3.04) = 0.000% HB2 ASN 69 - QG LYS+ 66 11.55 +/- 0.83 0.005% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - QG LYS+ 66 19.89 +/- 0.89 0.000% * 0.2217% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASN 35 - QG LYS+ 66 21.16 +/- 0.89 0.000% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HB3 ASN 35 - HG LEU 67 17.43 +/- 1.30 0.000% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG LEU 67 21.44 +/- 1.37 0.000% * 0.0171% (0.02 10.00 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 752 (4.07, 1.51, 29.56 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 112.8: * T HA LYS+ 66 - QD LYS+ 66 2.23 +/- 0.22 99.963% * 99.8184% (1.00 10.00 4.31 112.78) = 100.000% kept T HA LYS+ 66 - HD2 LYS+ 121 12.88 +/- 1.12 0.004% * 0.1241% (0.12 10.00 0.02 0.02) = 0.000% HA1 GLY 16 - QD LYS+ 66 8.92 +/- 0.60 0.032% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QD LYS+ 66 21.75 +/- 0.76 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HD2 LYS+ 121 18.07 +/- 1.76 0.001% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QD LYS+ 66 27.98 +/- 0.71 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HD2 LYS+ 121 24.60 +/- 1.95 0.000% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HD2 LYS+ 121 29.73 +/- 0.96 0.000% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 753 (1.82, 1.51, 29.56 ppm): 18 chemical-shift based assignments, quality = 0.989, support = 4.34, residual support = 110.5: * O T QB LYS+ 66 - QD LYS+ 66 2.24 +/- 0.09 90.637% * 63.5425% (1.00 10.00 4.31 112.78) = 97.359% kept T QB LYS+ 65 - QD LYS+ 66 4.19 +/- 0.59 4.337% * 35.9749% (0.57 10.00 5.36 27.75) = 2.638% kept HG LEU 123 - QD LYS+ 66 4.71 +/- 1.25 4.925% * 0.0360% (0.57 1.00 0.02 0.02) = 0.003% T QB LYS+ 66 - HD2 LYS+ 121 9.27 +/- 0.98 0.025% * 0.0790% (0.12 10.00 0.02 0.02) = 0.000% HG LEU 123 - HD2 LYS+ 121 7.71 +/- 0.63 0.062% * 0.0045% (0.07 1.00 0.02 2.43) = 0.000% T QB LYS+ 65 - HD2 LYS+ 121 13.23 +/- 0.86 0.002% * 0.0447% (0.07 10.00 0.02 0.02) = 0.000% HB VAL 41 - QD LYS+ 66 15.59 +/- 0.60 0.001% * 0.0601% (0.95 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 66 14.20 +/- 0.33 0.001% * 0.0334% (0.53 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QD LYS+ 66 16.94 +/- 0.86 0.001% * 0.0436% (0.69 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 66 18.22 +/- 0.91 0.000% * 0.0531% (0.84 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 LYS+ 121 13.39 +/- 1.25 0.003% * 0.0066% (0.10 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QD LYS+ 66 18.48 +/- 1.00 0.000% * 0.0570% (0.90 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD2 LYS+ 121 12.90 +/- 1.01 0.003% * 0.0054% (0.09 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 66 19.41 +/- 1.50 0.000% * 0.0360% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD2 LYS+ 121 15.86 +/- 1.68 0.001% * 0.0075% (0.12 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HD2 LYS+ 121 16.32 +/- 0.33 0.001% * 0.0071% (0.11 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 LYS+ 121 17.57 +/- 1.76 0.001% * 0.0042% (0.07 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HD2 LYS+ 121 18.59 +/- 1.07 0.000% * 0.0045% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 755 (1.44, 1.51, 29.56 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 112.8: * O T QG LYS+ 66 - QD LYS+ 66 2.10 +/- 0.03 99.641% * 98.6304% (1.00 10.00 4.00 112.78) = 99.999% kept T HG LEU 67 - QD LYS+ 66 6.59 +/- 0.84 0.160% * 0.3702% (0.38 10.00 0.02 9.77) = 0.001% HB3 LEU 67 - QD LYS+ 66 7.12 +/- 0.53 0.076% * 0.0933% (0.95 1.00 0.02 9.77) = 0.000% QB ALA 61 - QD LYS+ 66 7.54 +/- 0.59 0.057% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% T QG LYS+ 66 - HD2 LYS+ 121 9.89 +/- 0.94 0.012% * 0.1226% (0.12 10.00 0.02 0.02) = 0.000% T HG LEU 40 - HD2 LYS+ 121 10.97 +/- 1.92 0.014% * 0.0597% (0.06 10.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HD2 LYS+ 121 9.33 +/- 0.38 0.013% * 0.0597% (0.06 10.00 0.02 0.02) = 0.000% T HG LEU 67 - HD2 LYS+ 121 12.05 +/- 2.62 0.008% * 0.0460% (0.05 10.00 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 66 11.50 +/- 0.80 0.004% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 66 11.65 +/- 1.04 0.004% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 73 - QD LYS+ 66 15.68 +/- 0.57 0.001% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD LYS+ 66 14.69 +/- 0.80 0.001% * 0.0598% (0.61 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HD2 LYS+ 121 12.21 +/- 1.62 0.004% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD LYS+ 66 15.12 +/- 0.68 0.001% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 61 - HD2 LYS+ 121 13.16 +/- 0.54 0.002% * 0.0102% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 110 - HD2 LYS+ 121 13.03 +/- 0.33 0.002% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD LYS+ 66 19.95 +/- 1.20 0.000% * 0.0856% (0.87 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HD2 LYS+ 121 15.69 +/- 2.09 0.001% * 0.0106% (0.11 1.00 0.02 0.02) = 0.000% HG LEU 73 - HD2 LYS+ 121 17.85 +/- 1.55 0.000% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD LYS+ 66 24.77 +/- 1.35 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD LYS+ 66 24.04 +/- 0.87 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HD2 LYS+ 121 21.58 +/- 1.57 0.000% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 80 - HD2 LYS+ 121 27.00 +/- 1.52 0.000% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HD2 LYS+ 121 25.71 +/- 1.12 0.000% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 756 (1.51, 1.51, 29.56 ppm): 2 diagonal assignments: * QD LYS+ 66 - QD LYS+ 66 (1.00) kept HD2 LYS+ 121 - HD2 LYS+ 121 (0.10) kept Peak 757 (2.87, 1.51, 29.56 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 112.8: * O T QE LYS+ 66 - QD LYS+ 66 2.08 +/- 0.03 99.987% * 99.4957% (1.00 10.00 3.44 112.78) = 100.000% kept T QE LYS+ 66 - HD2 LYS+ 121 10.59 +/- 1.08 0.007% * 0.1237% (0.12 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - QD LYS+ 66 11.09 +/- 0.65 0.005% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - QD LYS+ 66 21.42 +/- 0.85 0.000% * 0.2215% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASN 35 - QD LYS+ 66 21.57 +/- 0.82 0.000% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HD2 LYS+ 121 17.28 +/- 1.70 0.000% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HD2 LYS+ 121 24.42 +/- 1.21 0.000% * 0.0275% (0.03 10.00 0.02 0.02) = 0.000% HB3 ASN 35 - HD2 LYS+ 121 23.17 +/- 2.20 0.000% * 0.0107% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 758 (4.07, 2.87, 42.12 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.89, residual support = 112.8: * T HA LYS+ 66 - QE LYS+ 66 4.02 +/- 0.51 97.743% * 99.7309% (1.00 10.00 3.89 112.78) = 100.000% kept HA LYS+ 81 - HB2 ASP- 76 8.04 +/- 0.42 1.892% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - QE LYS+ 66 10.50 +/- 0.90 0.348% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% T HA LYS+ 66 - HB2 ASP- 76 22.88 +/- 0.71 0.003% * 0.2073% (0.21 10.00 0.02 0.02) = 0.000% HA GLU- 36 - QE LYS+ 66 23.33 +/- 0.64 0.003% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HB2 ASP- 76 19.86 +/- 0.91 0.008% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QE LYS+ 66 28.32 +/- 0.80 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB2 ASP- 76 25.85 +/- 0.65 0.002% * 0.0046% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 759 (1.82, 2.87, 42.12 ppm): 18 chemical-shift based assignments, quality = 0.987, support = 3.87, residual support = 110.2: * T QB LYS+ 66 - QE LYS+ 66 3.43 +/- 0.30 65.769% * 87.7013% (1.00 10.00 3.85 112.78) = 97.022% kept QB LYS+ 65 - QE LYS+ 66 4.81 +/- 0.75 15.216% * 11.5739% (0.57 1.00 4.66 27.75) = 2.962% kept HG LEU 123 - QE LYS+ 66 4.59 +/- 0.76 18.945% * 0.0497% (0.57 1.00 0.02 0.02) = 0.016% HB VAL 41 - QE LYS+ 66 16.77 +/- 0.45 0.005% * 0.0830% (0.95 1.00 0.02 0.02) = 0.000% T QB LYS+ 66 - HB2 ASP- 76 19.69 +/- 0.73 0.002% * 0.1823% (0.21 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 66 15.64 +/- 0.34 0.007% * 0.0461% (0.53 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 66 17.97 +/- 1.17 0.004% * 0.0787% (0.90 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HB2 ASP- 76 13.97 +/- 1.14 0.017% * 0.0164% (0.19 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QE LYS+ 66 17.73 +/- 0.68 0.004% * 0.0602% (0.69 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 66 18.90 +/- 0.78 0.003% * 0.0733% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 66 18.72 +/- 1.75 0.003% * 0.0497% (0.57 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 ASP- 76 14.77 +/- 0.66 0.011% * 0.0103% (0.12 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB2 ASP- 76 17.01 +/- 0.69 0.005% * 0.0172% (0.20 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 ASP- 76 17.49 +/- 0.80 0.004% * 0.0096% (0.11 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB2 ASP- 76 17.74 +/- 0.60 0.004% * 0.0103% (0.12 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 ASP- 76 20.15 +/- 0.52 0.002% * 0.0152% (0.17 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 ASP- 76 23.11 +/- 0.41 0.001% * 0.0125% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 123 - HB2 ASP- 76 25.52 +/- 0.87 0.000% * 0.0103% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 761 (1.44, 2.87, 42.12 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 3.56, residual support = 112.8: * O T QG LYS+ 66 - QE LYS+ 66 2.12 +/- 0.12 99.117% * 98.5716% (1.00 10.00 3.56 112.78) = 100.000% kept T HG LEU 67 - QE LYS+ 66 8.21 +/- 1.01 0.050% * 0.3700% (0.38 10.00 0.02 9.77) = 0.000% QB ALA 61 - QE LYS+ 66 7.43 +/- 0.63 0.066% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QE LYS+ 66 8.65 +/- 0.69 0.028% * 0.0932% (0.95 1.00 0.02 9.77) = 0.000% HG LEU 80 - HB2 ASP- 76 6.92 +/- 1.24 0.173% * 0.0133% (0.13 1.00 0.02 3.27) = 0.000% HB2 LEU 80 - HB2 ASP- 76 5.43 +/- 0.87 0.545% * 0.0036% (0.04 1.00 0.02 3.27) = 0.000% HB3 LEU 115 - QE LYS+ 66 10.93 +/- 1.07 0.007% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 66 12.67 +/- 0.69 0.002% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 66 14.09 +/- 0.86 0.001% * 0.0598% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 73 - HB2 ASP- 76 12.57 +/- 0.65 0.003% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 66 16.77 +/- 0.55 0.000% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% QB ALA 61 - HB2 ASP- 76 12.77 +/- 0.68 0.002% * 0.0171% (0.17 1.00 0.02 0.02) = 0.000% T QG LYS+ 66 - HB2 ASP- 76 19.89 +/- 0.89 0.000% * 0.2049% (0.21 10.00 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 66 16.41 +/- 0.68 0.001% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - HB2 ASP- 76 13.13 +/- 0.61 0.002% * 0.0124% (0.13 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HB2 ASP- 76 13.91 +/- 0.94 0.001% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QE LYS+ 66 20.83 +/- 1.36 0.000% * 0.0855% (0.87 1.00 0.02 0.02) = 0.000% T HG LEU 67 - HB2 ASP- 76 21.44 +/- 1.37 0.000% * 0.0769% (0.08 10.00 0.02 0.02) = 0.000% HB3 LEU 115 - HB2 ASP- 76 17.94 +/- 0.67 0.000% * 0.0100% (0.10 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HB2 ASP- 76 20.40 +/- 1.09 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 66 25.44 +/- 1.45 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HG LEU 40 - HB2 ASP- 76 20.49 +/- 1.33 0.000% * 0.0100% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QE LYS+ 66 24.57 +/- 1.05 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HB2 ASP- 76 26.53 +/- 0.91 0.000% * 0.0178% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 762 (1.51, 2.87, 42.12 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 112.8: * O T QD LYS+ 66 - QE LYS+ 66 2.08 +/- 0.03 99.708% * 98.3437% (1.00 10.00 3.44 112.78) = 100.000% kept HG2 LYS+ 65 - QE LYS+ 66 7.34 +/- 1.11 0.161% * 0.0714% (0.73 1.00 0.02 27.75) = 0.000% T HD2 LYS+ 121 - QE LYS+ 66 10.59 +/- 1.08 0.007% * 0.7875% (0.80 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB2 ASP- 76 7.84 +/- 1.07 0.057% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QE LYS+ 66 10.68 +/- 0.83 0.006% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 ASP- 76 7.87 +/- 0.75 0.043% * 0.0077% (0.08 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 ASP- 76 9.39 +/- 0.51 0.013% * 0.0132% (0.13 1.00 0.02 0.02) = 0.000% HG LEU 104 - QE LYS+ 66 15.21 +/- 0.75 0.001% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 66 14.92 +/- 1.17 0.001% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 66 15.74 +/- 1.18 0.001% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QE LYS+ 66 15.61 +/- 0.75 0.001% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% T QD LYS+ 66 - HB2 ASP- 76 21.42 +/- 0.85 0.000% * 0.2045% (0.21 10.00 0.02 0.02) = 0.000% QG2 THR 26 - QE LYS+ 66 18.95 +/- 0.53 0.000% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HB2 ASP- 76 24.42 +/- 1.21 0.000% * 0.1637% (0.17 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 ASP- 76 18.22 +/- 1.07 0.000% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 ASP- 76 20.20 +/- 0.61 0.000% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HG LEU 104 - HB2 ASP- 76 23.45 +/- 0.69 0.000% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HB2 ASP- 76 24.57 +/- 0.69 0.000% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 763 (2.87, 2.87, 42.12 ppm): 2 diagonal assignments: * QE LYS+ 66 - QE LYS+ 66 (1.00) kept HB2 ASP- 76 - HB2 ASP- 76 (0.05) kept Peak 764 (4.72, 4.72, 64.19 ppm): 1 diagonal assignment: * HA PRO 68 - HA PRO 68 (1.00) kept Peak 765 (2.11, 4.72, 64.19 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 2.0, residual support = 36.2: * O T HB2 PRO 68 - HA PRO 68 2.71 +/- 0.09 99.993% * 98.6006% (0.84 10.00 2.00 36.25) = 100.000% kept HG3 GLU- 100 - HA PRO 68 14.52 +/- 0.65 0.005% * 0.1059% (0.90 1.00 0.02 0.02) = 0.000% T HB VAL 24 - HA PRO 68 24.19 +/- 1.51 0.000% * 1.1778% (1.00 10.00 0.02 0.02) = 0.000% QB GLN 32 - HA PRO 68 16.60 +/- 0.83 0.002% * 0.1157% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 766 (4.72, 2.11, 31.99 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 2.0, residual support = 36.2: * O T HA PRO 68 - HB2 PRO 68 2.71 +/- 0.09 100.000% * 99.1920% (0.84 10.00 2.00 36.25) = 100.000% kept T HA PRO 68 - HB VAL 24 24.19 +/- 1.51 0.000% * 0.8080% (0.68 10.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 767 (2.11, 2.11, 31.99 ppm): 2 diagonal assignments: * HB2 PRO 68 - HB2 PRO 68 (0.70) kept HB VAL 24 - HB VAL 24 (0.68) kept Peak 768 (4.68, 4.68, 53.57 ppm): 1 diagonal assignment: * HA ASN 69 - HA ASN 69 (1.00) kept Peak 769 (2.90, 4.68, 53.57 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 59.8: * O T HB2 ASN 69 - HA ASN 69 2.62 +/- 0.18 99.928% * 99.7955% (1.00 10.00 3.31 59.85) = 100.000% kept QE LYS+ 33 - HA ASN 69 10.74 +/- 2.04 0.061% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 66 - HA ASN 69 12.42 +/- 0.54 0.010% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASP- 76 - HA ASN 69 23.09 +/- 0.93 0.000% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA ASN 69 27.74 +/- 0.49 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 770 (2.81, 4.68, 53.57 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 59.8: * O T HB3 ASN 69 - HA ASN 69 2.50 +/- 0.18 99.966% * 99.7714% (1.00 10.00 3.00 59.85) = 100.000% kept HB2 PHE 72 - HA ASN 69 9.97 +/- 0.83 0.030% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% QE LYS+ 74 - HA ASN 69 14.49 +/- 1.39 0.003% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% QB CYS 50 - HA ASN 69 22.89 +/- 0.94 0.000% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 771 (4.68, 2.90, 37.49 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 59.8: * O T HA ASN 69 - HB2 ASN 69 2.62 +/- 0.18 99.997% * 99.8126% (1.00 10.00 3.31 59.85) = 100.000% kept HA VAL 43 - HB2 ASN 69 15.66 +/- 0.55 0.003% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HA HIS 22 - HB2 ASN 69 23.40 +/- 0.56 0.000% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 772 (2.90, 2.90, 37.49 ppm): 1 diagonal assignment: * HB2 ASN 69 - HB2 ASN 69 (1.00) kept Peak 773 (2.81, 2.90, 37.49 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 59.8: * O T HB3 ASN 69 - HB2 ASN 69 1.75 +/- 0.00 99.998% * 99.7714% (1.00 10.00 3.97 59.85) = 100.000% kept HB2 PHE 72 - HB2 ASN 69 11.59 +/- 0.70 0.001% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% QE LYS+ 74 - HB2 ASN 69 15.93 +/- 1.36 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% QB CYS 50 - HB2 ASN 69 24.24 +/- 0.85 0.000% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 774 (4.68, 2.81, 37.49 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 59.8: * O T HA ASN 69 - HB3 ASN 69 2.50 +/- 0.18 99.998% * 99.8126% (1.00 10.00 3.00 59.85) = 100.000% kept HA VAL 43 - HB3 ASN 69 16.09 +/- 0.45 0.002% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HA HIS 22 - HB3 ASN 69 23.74 +/- 0.37 0.000% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 775 (2.90, 2.81, 37.49 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 59.8: * O T HB2 ASN 69 - HB3 ASN 69 1.75 +/- 0.00 99.997% * 99.7955% (1.00 10.00 3.97 59.85) = 100.000% kept QE LYS+ 33 - HB3 ASN 69 11.96 +/- 2.15 0.002% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 66 - HB3 ASN 69 12.53 +/- 0.67 0.001% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASP- 76 - HB3 ASN 69 25.09 +/- 0.93 0.000% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HB3 ASN 69 29.68 +/- 0.46 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 776 (2.81, 2.81, 37.49 ppm): 1 diagonal assignment: * HB3 ASN 69 - HB3 ASN 69 (1.00) kept Peak 777 (4.01, 4.01, 61.79 ppm): 3 diagonal assignments: * HA VAL 70 - HA VAL 70 (1.00) kept HB2 SER 82 - HB2 SER 82 (0.29) kept HA SER 48 - HA SER 48 (0.06) kept Peak 778 (2.20, 4.01, 61.79 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 81.5: * O T HB VAL 70 - HA VAL 70 2.98 +/- 0.15 95.259% * 97.2460% (1.00 10.00 4.31 81.55) = 99.998% kept T QG GLN 17 - HA VAL 70 9.97 +/- 1.10 0.088% * 0.9639% (0.99 10.00 0.02 0.02) = 0.001% HB2 LYS+ 38 - HA VAL 70 8.34 +/- 2.45 3.476% * 0.0192% (0.20 1.00 0.02 0.02) = 0.001% HB3 ASP- 76 - HA SER 48 6.60 +/- 0.29 0.874% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB2 SER 82 10.15 +/- 1.37 0.102% * 0.0446% (0.46 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA VAL 70 9.22 +/- 0.89 0.138% * 0.0300% (0.31 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA VAL 70 12.43 +/- 0.52 0.019% * 0.0743% (0.76 1.00 0.02 0.02) = 0.000% T QG GLN 17 - HA SER 48 18.07 +/- 1.01 0.002% * 0.2196% (0.23 10.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 SER 82 11.88 +/- 1.33 0.033% * 0.0118% (0.12 1.00 0.02 0.02) = 0.000% T QG GLN 17 - HB2 SER 82 22.36 +/- 1.31 0.001% * 0.4671% (0.48 10.00 0.02 0.02) = 0.000% T HB VAL 70 - HB2 SER 82 26.29 +/- 0.63 0.000% * 0.4712% (0.48 10.00 0.02 0.02) = 0.000% T HB VAL 70 - HA SER 48 23.71 +/- 0.70 0.000% * 0.2215% (0.23 10.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA VAL 70 20.72 +/- 0.48 0.001% * 0.0920% (0.95 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HB2 SER 82 18.06 +/- 1.03 0.002% * 0.0360% (0.37 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA SER 48 18.21 +/- 0.27 0.002% * 0.0169% (0.17 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA VAL 70 20.59 +/- 0.77 0.001% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA SER 48 20.43 +/- 1.02 0.001% * 0.0210% (0.22 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 SER 82 29.11 +/- 1.04 0.000% * 0.0145% (0.15 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB2 SER 82 27.94 +/- 1.91 0.000% * 0.0093% (0.10 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA SER 48 31.40 +/- 0.91 0.000% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA SER 48 31.02 +/- 2.65 0.000% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 779 (0.86, 4.01, 61.79 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.92, residual support = 81.5: * O T QG1 VAL 70 - HA VAL 70 2.43 +/- 0.22 96.061% * 96.9959% (1.00 10.00 4.92 81.55) = 99.996% kept QD1 LEU 71 - HA VAL 70 5.12 +/- 1.00 3.803% * 0.0895% (0.92 1.00 0.02 30.65) = 0.004% T QG1 VAL 18 - HA VAL 70 9.40 +/- 1.01 0.034% * 0.9508% (0.98 10.00 0.02 0.02) = 0.000% QD1 LEU 123 - HA VAL 70 9.82 +/- 0.75 0.033% * 0.0895% (0.92 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HA VAL 70 9.02 +/- 0.77 0.049% * 0.0549% (0.57 1.00 0.02 0.02) = 0.000% T QG1 VAL 18 - HA SER 48 11.97 +/- 0.69 0.009% * 0.2166% (0.22 10.00 0.02 0.02) = 0.000% T QG1 VAL 18 - HB2 SER 82 15.86 +/- 0.55 0.001% * 0.4607% (0.47 10.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA VAL 70 11.87 +/- 0.43 0.009% * 0.0588% (0.61 1.00 0.02 0.02) = 0.000% T QG1 VAL 70 - HB2 SER 82 22.93 +/- 0.87 0.000% * 0.4700% (0.48 10.00 0.02 0.02) = 0.000% T QG1 VAL 70 - HA SER 48 21.21 +/- 0.74 0.000% * 0.2210% (0.23 10.00 0.02 0.02) = 0.000% T QD1 LEU 123 - HA SER 48 21.90 +/- 0.70 0.000% * 0.2040% (0.21 10.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 SER 82 18.43 +/- 1.29 0.001% * 0.0434% (0.45 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA SER 48 19.75 +/- 1.18 0.000% * 0.0204% (0.21 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HA SER 48 19.52 +/- 0.96 0.000% * 0.0125% (0.13 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 SER 82 27.03 +/- 0.78 0.000% * 0.0434% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 SER 82 25.02 +/- 0.87 0.000% * 0.0266% (0.27 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB2 SER 82 28.46 +/- 1.26 0.000% * 0.0285% (0.29 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA SER 48 27.21 +/- 0.53 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.02 A, kept. Peak 780 (0.19, 4.01, 61.79 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.0, residual support = 81.5: * O T QG2 VAL 70 - HA VAL 70 2.43 +/- 0.14 99.999% * 99.2926% (0.80 10.00 4.00 81.55) = 100.000% kept T QG2 VAL 70 - HB2 SER 82 20.62 +/- 0.57 0.000% * 0.4812% (0.39 10.00 0.02 0.02) = 0.000% T QG2 VAL 70 - HA SER 48 19.30 +/- 0.55 0.000% * 0.2262% (0.18 10.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 781 (4.01, 2.20, 34.17 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 81.5: * O T HA VAL 70 - HB VAL 70 2.98 +/- 0.15 85.711% * 98.3567% (1.00 10.00 4.31 81.55) = 99.998% kept HA VAL 18 - QG GLN 17 5.27 +/- 0.60 3.640% * 0.0125% (0.13 1.00 0.02 51.13) = 0.001% HA1 GLY 16 - QG GLN 17 4.46 +/- 0.29 8.645% * 0.0036% (0.04 1.00 0.02 18.51) = 0.000% HA1 GLY 16 - HB VAL 70 6.80 +/- 1.40 1.508% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB VAL 70 8.00 +/- 0.82 0.293% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% T HA VAL 70 - QG GLN 17 9.97 +/- 1.10 0.080% * 0.1827% (0.19 10.00 0.02 0.02) = 0.000% HB2 SER 37 - HB VAL 70 10.37 +/- 1.00 0.061% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB VAL 70 12.93 +/- 0.58 0.014% * 0.0853% (0.87 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB VAL 70 14.93 +/- 0.37 0.006% * 0.0984% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HB VAL 70 17.15 +/- 0.45 0.002% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% HB2 SER 37 - QG GLN 17 13.23 +/- 1.96 0.020% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG GLN 17 13.96 +/- 1.60 0.011% * 0.0158% (0.16 1.00 0.02 0.02) = 0.000% T HB2 SER 82 - HB VAL 70 26.29 +/- 0.63 0.000% * 0.5966% (0.61 10.00 0.02 0.02) = 0.000% T HA SER 48 - HB VAL 70 23.71 +/- 0.70 0.000% * 0.2453% (0.25 10.00 0.02 0.02) = 0.000% T HA SER 48 - QG GLN 17 18.07 +/- 1.01 0.002% * 0.0456% (0.05 10.00 0.02 0.02) = 0.000% HA GLU- 29 - QG GLN 17 15.62 +/- 1.67 0.005% * 0.0133% (0.13 1.00 0.02 0.02) = 0.000% T HB2 SER 82 - QG GLN 17 22.36 +/- 1.31 0.001% * 0.1108% (0.11 10.00 0.02 0.02) = 0.000% HA GLN 116 - QG GLN 17 17.41 +/- 0.95 0.002% * 0.0183% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 782 (2.20, 2.20, 34.17 ppm): 2 diagonal assignments: * HB VAL 70 - HB VAL 70 (1.00) kept QG GLN 17 - QG GLN 17 (0.18) kept Peak 783 (0.86, 2.20, 34.17 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.33, residual support = 81.5: * O T QG1 VAL 70 - HB VAL 70 2.13 +/- 0.01 99.213% * 99.3444% (1.00 10.00 5.33 81.55) = 100.000% kept QD1 LEU 71 - HB VAL 70 6.83 +/- 0.76 0.132% * 0.0917% (0.92 1.00 0.02 30.65) = 0.000% HB3 LEU 63 - HB VAL 70 6.41 +/- 0.81 0.168% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB VAL 70 7.75 +/- 0.72 0.051% * 0.0917% (0.92 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QG GLN 17 5.91 +/- 0.50 0.253% * 0.0181% (0.18 1.00 0.02 51.13) = 0.000% T QG1 VAL 70 - QG GLN 17 9.11 +/- 0.78 0.019% * 0.1845% (0.19 10.00 0.02 0.02) = 0.000% QG1 VAL 18 - HB VAL 70 8.46 +/- 1.22 0.035% * 0.0974% (0.98 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QG GLN 17 7.87 +/- 1.79 0.112% * 0.0170% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB VAL 70 11.16 +/- 0.53 0.005% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QG GLN 17 10.56 +/- 0.75 0.007% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG GLN 17 12.07 +/- 0.71 0.003% * 0.0170% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - QG GLN 17 18.64 +/- 0.66 0.000% * 0.0112% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 784 (0.19, 2.20, 34.17 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 4.31, residual support = 81.5: * O T QG2 VAL 70 - HB VAL 70 2.11 +/- 0.01 99.976% * 99.8146% (0.80 10.00 4.31 81.55) = 100.000% kept T QG2 VAL 70 - QG GLN 17 8.61 +/- 0.63 0.024% * 0.1854% (0.15 10.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 785 (4.01, 0.86, 24.07 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.92, residual support = 81.5: * O T HA VAL 70 - QG1 VAL 70 2.43 +/- 0.22 98.916% * 98.1637% (1.00 10.00 4.92 81.55) = 99.999% kept T HA VAL 18 - QG1 VAL 70 8.35 +/- 0.62 0.104% * 0.6743% (0.69 10.00 0.02 0.02) = 0.001% HA1 GLY 16 - QG1 VAL 70 6.85 +/- 1.30 0.860% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HB2 SER 37 - QG1 VAL 70 8.18 +/- 1.17 0.096% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG1 VAL 70 10.79 +/- 0.58 0.015% * 0.0852% (0.87 1.00 0.02 0.02) = 0.000% HA GLN 116 - QG1 VAL 70 12.77 +/- 0.47 0.007% * 0.0982% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QG1 VAL 70 14.83 +/- 0.57 0.002% * 0.0713% (0.73 1.00 0.02 0.02) = 0.000% T HB2 SER 82 - QG1 VAL 70 22.93 +/- 0.87 0.000% * 0.5954% (0.61 10.00 0.02 0.02) = 0.000% T HA SER 48 - QG1 VAL 70 21.21 +/- 0.74 0.000% * 0.2448% (0.25 10.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.01 A, kept. Peak 786 (2.20, 0.86, 24.07 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.33, residual support = 81.5: * O T HB VAL 70 - QG1 VAL 70 2.13 +/- 0.01 99.810% * 98.7774% (1.00 10.00 5.33 81.55) = 100.000% kept T QG GLN 17 - QG1 VAL 70 9.11 +/- 0.78 0.019% * 0.9790% (0.99 10.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - QG1 VAL 70 8.29 +/- 1.70 0.102% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QG1 VAL 70 7.77 +/- 0.91 0.059% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB2 MET 96 - QG1 VAL 70 10.31 +/- 0.64 0.009% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - QG1 VAL 70 19.13 +/- 0.55 0.000% * 0.0934% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QG1 VAL 70 17.86 +/- 1.10 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 787 (0.86, 0.86, 24.07 ppm): 1 diagonal assignment: * QG1 VAL 70 - QG1 VAL 70 (1.00) kept Peak 788 (0.19, 0.86, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 4.92, residual support = 81.5: * O T QG2 VAL 70 - QG1 VAL 70 2.05 +/- 0.03 100.000% *100.0000% (0.80 10.00 4.92 81.55) = 100.000% kept Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 789 (4.01, 0.19, 63.87 ppm): 9 chemical-shift based assignments, quality = 0.801, support = 4.0, residual support = 81.5: * O T HA VAL 70 - QG2 VAL 70 2.43 +/- 0.14 99.387% * 98.7631% (0.80 10.00 4.00 81.55) = 100.000% kept HA VAL 18 - QG2 VAL 70 6.77 +/- 0.68 0.268% * 0.0678% (0.55 1.00 0.02 0.02) = 0.000% HB2 SER 37 - QG2 VAL 70 8.12 +/- 0.83 0.093% * 0.0481% (0.39 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - QG2 VAL 70 7.20 +/- 1.14 0.217% * 0.0195% (0.16 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG2 VAL 70 9.85 +/- 0.42 0.024% * 0.0857% (0.69 1.00 0.02 0.02) = 0.000% HA GLN 116 - QG2 VAL 70 12.65 +/- 0.40 0.005% * 0.0988% (0.80 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QG2 VAL 70 13.10 +/- 0.45 0.004% * 0.0717% (0.58 1.00 0.02 0.02) = 0.000% T HB2 SER 82 - QG2 VAL 70 20.62 +/- 0.57 0.000% * 0.5990% (0.49 10.00 0.02 0.02) = 0.000% T HA SER 48 - QG2 VAL 70 19.30 +/- 0.55 0.000% * 0.2463% (0.20 10.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 790 (2.20, 0.19, 63.87 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 4.31, residual support = 81.5: * O T HB VAL 70 - QG2 VAL 70 2.11 +/- 0.01 99.727% * 98.7774% (0.80 10.00 4.31 81.55) = 100.000% kept T QG GLN 17 - QG2 VAL 70 8.61 +/- 0.63 0.024% * 0.9790% (0.79 10.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - QG2 VAL 70 8.24 +/- 1.96 0.177% * 0.0195% (0.16 1.00 0.02 0.02) = 0.000% HB2 MET 96 - QG2 VAL 70 8.28 +/- 0.44 0.029% * 0.0755% (0.61 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QG2 VAL 70 7.98 +/- 0.74 0.042% * 0.0305% (0.25 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - QG2 VAL 70 17.06 +/- 0.48 0.000% * 0.0934% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QG2 VAL 70 15.74 +/- 0.65 0.001% * 0.0246% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 791 (0.86, 0.19, 63.87 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 4.92, residual support = 81.5: * O T QG1 VAL 70 - QG2 VAL 70 2.05 +/- 0.03 98.764% * 99.6017% (0.80 10.00 4.92 81.55) = 99.999% kept QD1 LEU 71 - QG2 VAL 70 5.09 +/- 0.59 0.620% * 0.0919% (0.74 1.00 0.02 30.65) = 0.001% HB3 LEU 63 - QG2 VAL 70 5.29 +/- 0.68 0.415% * 0.0564% (0.45 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QG2 VAL 70 6.86 +/- 1.15 0.110% * 0.0976% (0.78 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG2 VAL 70 7.12 +/- 0.65 0.065% * 0.0919% (0.74 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - QG2 VAL 70 8.11 +/- 0.34 0.027% * 0.0604% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 792 (0.19, 0.19, 63.87 ppm): 1 diagonal assignment: * QG2 VAL 70 - QG2 VAL 70 (0.64) kept Peak 793 (4.65, 4.65, 54.05 ppm): 1 diagonal assignment: * HA LEU 71 - HA LEU 71 (1.00) kept Peak 794 (1.80, 4.65, 54.05 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 127.7: * O T HB2 LEU 71 - HA LEU 71 2.99 +/- 0.02 98.580% * 99.5520% (1.00 10.00 5.31 127.67) = 99.999% kept HB VAL 41 - HA LEU 71 6.93 +/- 0.94 0.985% * 0.0340% (0.34 1.00 0.02 2.75) = 0.000% HB3 GLN 17 - HA LEU 71 8.39 +/- 1.06 0.306% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HA LEU 71 10.59 +/- 0.54 0.053% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA LEU 71 10.35 +/- 0.44 0.060% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA LEU 71 14.51 +/- 0.64 0.008% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 71 14.52 +/- 0.50 0.008% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LEU 71 20.92 +/- 0.86 0.001% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 795 (1.20, 4.65, 54.05 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 127.7: * O T HB3 LEU 71 - HA LEU 71 2.62 +/- 0.07 99.995% * 99.6783% (1.00 10.00 4.31 127.67) = 100.000% kept QG2 THR 94 - HA LEU 71 14.21 +/- 0.24 0.004% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HA LEU 71 23.23 +/- 0.83 0.000% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HA LEU 71 23.57 +/- 0.49 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HA LEU 71 22.88 +/- 0.88 0.000% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HA LEU 71 23.81 +/- 0.46 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 796 (0.86, 4.65, 54.05 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 4.03, residual support = 125.8: * T QD1 LEU 71 - HA LEU 71 3.52 +/- 0.38 87.798% * 82.2236% (1.00 10.00 4.02 127.67) = 98.050% kept QG1 VAL 70 - HA LEU 71 5.45 +/- 0.49 8.175% * 17.5288% (0.92 1.00 4.62 30.65) = 1.946% kept QG1 VAL 18 - HA LEU 71 6.45 +/- 0.86 3.533% * 0.0687% (0.84 1.00 0.02 0.02) = 0.003% HB3 LEU 63 - HA LEU 71 9.09 +/- 1.06 0.398% * 0.0280% (0.34 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HA LEU 71 11.70 +/- 0.74 0.077% * 0.0822% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA LEU 71 14.64 +/- 0.39 0.019% * 0.0687% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 797 (0.96, 4.65, 54.05 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 127.7: * T QD2 LEU 71 - HA LEU 71 1.94 +/- 0.08 98.012% * 99.6055% (1.00 10.00 5.00 127.67) = 99.999% kept QD1 LEU 67 - HA LEU 71 6.13 +/- 1.89 1.947% * 0.0447% (0.45 1.00 0.02 0.02) = 0.001% QD2 LEU 40 - HA LEU 71 7.53 +/- 0.63 0.037% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA LEU 71 12.79 +/- 0.63 0.001% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA LEU 71 12.35 +/- 0.48 0.002% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HA LEU 71 13.59 +/- 0.44 0.001% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HA LEU 71 13.84 +/- 0.29 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 798 (4.65, 1.80, 44.15 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 127.7: * O T HA LEU 71 - HB2 LEU 71 2.99 +/- 0.02 99.771% * 99.9402% (1.00 10.00 5.31 127.67) = 100.000% kept HA VAL 43 - HB2 LEU 71 8.50 +/- 0.40 0.196% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 20 - HB2 LEU 71 11.37 +/- 0.39 0.034% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 799 (1.80, 1.80, 44.15 ppm): 1 diagonal assignment: * HB2 LEU 71 - HB2 LEU 71 (1.00) kept Peak 800 (1.20, 1.80, 44.15 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 127.7: * O T HB3 LEU 71 - HB2 LEU 71 1.75 +/- 0.00 99.999% * 99.6783% (1.00 10.00 4.97 127.67) = 100.000% kept QG2 THR 94 - HB2 LEU 71 13.74 +/- 0.28 0.000% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB2 LEU 71 24.58 +/- 0.69 0.000% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LEU 71 22.10 +/- 1.14 0.000% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HB2 LEU 71 24.78 +/- 0.42 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB2 LEU 71 24.18 +/- 0.49 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 801 (0.86, 1.80, 44.15 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 127.7: * O T QD1 LEU 71 - HB2 LEU 71 2.28 +/- 0.16 99.495% * 99.6081% (1.00 10.00 4.97 127.67) = 100.000% kept QG1 VAL 70 - HB2 LEU 71 5.92 +/- 0.44 0.393% * 0.0919% (0.92 1.00 0.02 30.65) = 0.000% QG1 VAL 18 - HB2 LEU 71 7.78 +/- 1.07 0.093% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 LEU 71 10.49 +/- 0.99 0.013% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 LEU 71 12.84 +/- 0.71 0.003% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB2 LEU 71 13.84 +/- 0.48 0.002% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 802 (0.96, 1.80, 44.15 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 127.7: * O T QD2 LEU 71 - HB2 LEU 71 3.20 +/- 0.01 97.097% * 99.6055% (1.00 10.00 5.44 127.67) = 99.999% kept QD2 LEU 40 - HB2 LEU 71 6.66 +/- 0.72 1.615% * 0.0409% (0.41 1.00 0.02 0.02) = 0.001% QD1 LEU 67 - HB2 LEU 71 7.38 +/- 1.14 1.195% * 0.0447% (0.45 1.00 0.02 0.02) = 0.001% QD1 ILE 103 - HB2 LEU 71 12.06 +/- 0.56 0.036% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 LEU 71 12.68 +/- 0.38 0.026% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 LEU 71 14.10 +/- 0.56 0.014% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 LEU 71 13.55 +/- 0.44 0.017% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 803 (4.65, 1.20, 44.15 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 127.7: * O T HA LEU 71 - HB3 LEU 71 2.62 +/- 0.07 99.903% * 99.9402% (1.00 10.00 4.31 127.67) = 100.000% kept HA VAL 43 - HB3 LEU 71 8.82 +/- 0.71 0.075% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 20 - HB3 LEU 71 10.88 +/- 1.05 0.022% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 804 (1.80, 1.20, 44.15 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 127.7: * O T HB2 LEU 71 - HB3 LEU 71 1.75 +/- 0.00 99.756% * 99.3538% (1.00 10.00 4.97 127.67) = 100.000% kept HB VAL 41 - HB3 LEU 71 5.62 +/- 1.14 0.238% * 0.0339% (0.34 1.00 0.02 2.75) = 0.000% HB3 GLN 17 - HB3 LEU 71 10.36 +/- 1.27 0.003% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% T HG12 ILE 103 - HB3 LEU 71 13.66 +/- 0.45 0.000% * 0.2212% (0.22 10.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB3 LEU 71 12.70 +/- 0.50 0.001% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB3 LEU 71 12.16 +/- 0.43 0.001% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB3 LEU 71 13.63 +/- 0.83 0.000% * 0.0959% (0.97 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HB3 LEU 71 21.70 +/- 1.12 0.000% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 805 (1.20, 1.20, 44.15 ppm): 1 diagonal assignment: * HB3 LEU 71 - HB3 LEU 71 (1.00) kept Peak 806 (0.86, 1.20, 44.15 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.7, residual support = 127.7: * O T QD1 LEU 71 - HB3 LEU 71 2.61 +/- 0.40 98.328% * 99.6081% (1.00 10.00 3.70 127.67) = 99.998% kept QG1 VAL 70 - HB3 LEU 71 6.31 +/- 0.71 1.263% * 0.0919% (0.92 1.00 0.02 30.65) = 0.001% QG1 VAL 18 - HB3 LEU 71 7.45 +/- 0.93 0.362% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB3 LEU 71 10.72 +/- 1.02 0.033% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB3 LEU 71 13.10 +/- 0.84 0.010% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB3 LEU 71 14.73 +/- 0.63 0.004% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 807 (0.96, 1.20, 44.15 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 127.7: * O T QD2 LEU 71 - HB3 LEU 71 2.47 +/- 0.09 99.460% * 99.6055% (1.00 10.00 4.44 127.67) = 100.000% kept QD1 LEU 67 - HB3 LEU 71 7.51 +/- 1.46 0.362% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HB3 LEU 71 7.45 +/- 0.70 0.162% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HB3 LEU 71 12.83 +/- 0.50 0.005% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB3 LEU 71 13.25 +/- 1.02 0.005% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB3 LEU 71 14.31 +/- 0.60 0.003% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HB3 LEU 71 13.46 +/- 0.35 0.004% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 808 (4.65, 0.86, 26.50 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.02, residual support = 127.7: * T HA LEU 71 - QD1 LEU 71 3.52 +/- 0.38 99.143% * 99.9402% (1.00 10.00 4.02 127.67) = 100.000% kept HA VAL 43 - QD1 LEU 71 8.59 +/- 0.94 0.559% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 20 - QD1 LEU 71 9.64 +/- 1.24 0.298% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 809 (1.80, 0.86, 26.50 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 127.7: * O T HB2 LEU 71 - QD1 LEU 71 2.28 +/- 0.16 98.952% * 99.5520% (1.00 10.00 4.97 127.67) = 100.000% kept HB VAL 41 - QD1 LEU 71 5.50 +/- 0.96 0.977% * 0.0340% (0.34 1.00 0.02 2.75) = 0.000% HB3 GLN 17 - QD1 LEU 71 9.13 +/- 1.45 0.047% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QD1 LEU 71 11.61 +/- 0.69 0.006% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QD1 LEU 71 11.97 +/- 0.88 0.005% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD1 LEU 71 11.29 +/- 0.64 0.007% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD1 LEU 71 12.35 +/- 0.60 0.004% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QD1 LEU 71 19.48 +/- 1.19 0.000% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 810 (1.20, 0.86, 26.50 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.7, residual support = 127.7: * O T HB3 LEU 71 - QD1 LEU 71 2.61 +/- 0.40 99.986% * 99.6783% (1.00 10.00 3.70 127.67) = 100.000% kept QG2 THR 94 - QD1 LEU 71 12.87 +/- 0.62 0.012% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD1 LEU 71 22.14 +/- 1.07 0.000% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD1 LEU 71 19.41 +/- 1.50 0.001% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - QD1 LEU 71 22.39 +/- 0.86 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QD1 LEU 71 22.05 +/- 0.85 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.04 A, kept. Peak 811 (0.86, 0.86, 26.50 ppm): 1 diagonal assignment: * QD1 LEU 71 - QD1 LEU 71 (1.00) kept Peak 812 (0.96, 0.86, 26.50 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.14, residual support = 127.7: * O T QD2 LEU 71 - QD1 LEU 71 2.04 +/- 0.05 99.807% * 99.6055% (1.00 10.00 4.14 127.67) = 100.000% kept QD1 LEU 67 - QD1 LEU 71 7.46 +/- 1.52 0.122% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - QD1 LEU 71 7.20 +/- 0.58 0.060% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - QD1 LEU 71 11.49 +/- 0.64 0.003% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - QD1 LEU 71 12.01 +/- 1.19 0.003% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QD1 LEU 71 12.17 +/- 0.49 0.002% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - QD1 LEU 71 13.15 +/- 0.68 0.001% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 813 (4.65, 0.96, 23.45 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 127.7: * T HA LEU 71 - QD2 LEU 71 1.94 +/- 0.08 99.977% * 99.9402% (1.00 10.00 5.00 127.67) = 100.000% kept HA ALA 20 - QD2 LEU 71 8.97 +/- 0.36 0.011% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HA VAL 43 - QD2 LEU 71 8.82 +/- 0.29 0.012% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 814 (1.80, 0.96, 23.45 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 127.7: * O T HB2 LEU 71 - QD2 LEU 71 3.20 +/- 0.01 96.280% * 99.3538% (1.00 10.00 5.44 127.67) = 99.998% kept HB3 GLN 17 - QD2 LEU 71 6.95 +/- 1.23 2.104% * 0.0643% (0.65 1.00 0.02 0.02) = 0.001% HB VAL 41 - QD2 LEU 71 6.92 +/- 0.88 1.350% * 0.0339% (0.34 1.00 0.02 2.75) = 0.000% QB LYS+ 65 - QD2 LEU 71 9.90 +/- 0.59 0.118% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD2 LEU 71 10.00 +/- 0.42 0.107% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% T HG12 ILE 103 - QD2 LEU 71 13.58 +/- 0.39 0.017% * 0.2212% (0.22 10.00 0.02 0.02) = 0.000% QB LYS+ 102 - QD2 LEU 71 13.17 +/- 0.60 0.021% * 0.0959% (0.97 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QD2 LEU 71 19.15 +/- 0.77 0.002% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 815 (1.20, 0.96, 23.45 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 127.7: * O T HB3 LEU 71 - QD2 LEU 71 2.47 +/- 0.09 99.995% * 99.2790% (1.00 10.00 4.44 127.67) = 100.000% kept QG2 THR 94 - QD2 LEU 71 13.23 +/- 0.21 0.004% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD2 LEU 71 21.79 +/- 0.41 0.000% * 0.4451% (0.45 10.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD2 LEU 71 21.19 +/- 0.71 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - QD2 LEU 71 21.54 +/- 0.44 0.000% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD2 LEU 71 20.06 +/- 0.88 0.000% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.01 A, kept. Peak 816 (0.86, 0.96, 23.45 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.14, residual support = 127.7: * O T QD1 LEU 71 - QD2 LEU 71 2.04 +/- 0.05 99.565% * 99.6081% (1.00 10.00 4.14 127.67) = 100.000% kept QG1 VAL 70 - QD2 LEU 71 5.61 +/- 0.36 0.256% * 0.0919% (0.92 1.00 0.02 30.65) = 0.000% QG1 VAL 18 - QD2 LEU 71 6.12 +/- 0.61 0.163% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD2 LEU 71 11.12 +/- 0.63 0.004% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 71 9.49 +/- 0.88 0.011% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - QD2 LEU 71 13.92 +/- 0.35 0.001% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 817 (0.96, 0.96, 23.45 ppm): 1 diagonal assignment: * QD2 LEU 71 - QD2 LEU 71 (1.00) kept Peak 818 (5.27, 5.27, 56.60 ppm): 1 diagonal assignment: * HA PHE 72 - HA PHE 72 (0.58) kept Peak 819 (2.83, 5.27, 56.60 ppm): 3 chemical-shift based assignments, quality = 0.638, support = 3.72, residual support = 82.8: * O T HB2 PHE 72 - HA PHE 72 2.86 +/- 0.24 98.829% * 99.8683% (0.64 10.00 3.72 82.75) = 99.999% kept HA ALA 64 - HA PHE 72 6.06 +/- 0.32 1.147% * 0.0868% (0.55 1.00 0.02 41.18) = 0.001% HB3 ASN 69 - HA PHE 72 11.68 +/- 0.39 0.024% * 0.0449% (0.29 1.00 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 820 (2.28, 5.27, 56.60 ppm): 8 chemical-shift based assignments, quality = 0.663, support = 4.6, residual support = 82.8: * O T HB3 PHE 72 - HA PHE 72 2.80 +/- 0.25 99.186% * 99.4196% (0.66 10.00 4.60 82.75) = 99.999% kept HB2 ASP- 44 - HA PHE 72 6.82 +/- 0.56 0.634% * 0.1084% (0.72 1.00 0.02 0.02) = 0.001% QG GLU- 15 - HA PHE 72 9.38 +/- 1.35 0.137% * 0.1136% (0.76 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA PHE 72 13.07 +/- 1.47 0.016% * 0.1058% (0.71 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA PHE 72 13.28 +/- 0.97 0.012% * 0.0514% (0.34 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA PHE 72 12.68 +/- 0.50 0.013% * 0.0177% (0.12 1.00 0.02 0.02) = 0.000% QB MET 11 - HA PHE 72 19.01 +/- 1.85 0.002% * 0.0918% (0.61 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA PHE 72 19.90 +/- 0.76 0.001% * 0.0918% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 821 (5.27, 2.83, 40.30 ppm): 1 chemical-shift based assignment, quality = 0.638, support = 3.72, residual support = 82.8: * O T HA PHE 72 - HB2 PHE 72 2.86 +/- 0.24 100.000% *100.0000% (0.64 10.00 3.72 82.75) = 100.000% kept Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 822 (2.83, 2.83, 40.30 ppm): 1 diagonal assignment: * HB2 PHE 72 - HB2 PHE 72 (0.70) kept Peak 823 (2.28, 2.83, 40.30 ppm): 8 chemical-shift based assignments, quality = 0.725, support = 3.58, residual support = 82.8: * O T HB3 PHE 72 - HB2 PHE 72 1.75 +/- 0.00 99.911% * 99.4196% (0.72 10.00 3.58 82.75) = 100.000% kept HB2 ASP- 44 - HB2 PHE 72 6.51 +/- 1.20 0.075% * 0.1084% (0.79 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB2 PHE 72 8.74 +/- 1.22 0.010% * 0.1136% (0.83 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB2 PHE 72 12.00 +/- 1.39 0.001% * 0.1058% (0.77 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 PHE 72 12.58 +/- 1.22 0.001% * 0.0514% (0.37 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 PHE 72 13.85 +/- 0.67 0.000% * 0.0177% (0.13 1.00 0.02 0.02) = 0.000% QB MET 11 - HB2 PHE 72 18.68 +/- 1.60 0.000% * 0.0918% (0.67 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 PHE 72 20.04 +/- 0.66 0.000% * 0.0918% (0.67 1.00 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 824 (5.27, 2.28, 40.30 ppm): 1 chemical-shift based assignment, quality = 0.663, support = 4.6, residual support = 82.8: * O T HA PHE 72 - HB3 PHE 72 2.80 +/- 0.25 100.000% *100.0000% (0.66 10.00 4.60 82.75) = 100.000% kept Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 825 (2.83, 2.28, 40.30 ppm): 3 chemical-shift based assignments, quality = 0.725, support = 3.58, residual support = 82.8: * O T HB2 PHE 72 - HB3 PHE 72 1.75 +/- 0.00 99.537% * 99.8683% (0.72 10.00 3.58 82.75) = 100.000% kept HA ALA 64 - HB3 PHE 72 4.56 +/- 0.61 0.462% * 0.0868% (0.63 1.00 0.02 41.18) = 0.000% HB3 ASN 69 - HB3 PHE 72 11.92 +/- 0.80 0.001% * 0.0449% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 826 (2.28, 2.28, 40.30 ppm): 1 diagonal assignment: * HB3 PHE 72 - HB3 PHE 72 (0.75) kept Peak 827 (5.57, 5.57, 52.40 ppm): 1 diagonal assignment: * HA LEU 73 - HA LEU 73 (1.00) kept Peak 828 (1.70, 5.57, 52.40 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 162.0: * O T HB2 LEU 73 - HA LEU 73 2.87 +/- 0.18 99.960% * 99.4108% (1.00 10.00 5.00 162.03) = 100.000% kept QD LYS+ 106 - HA LEU 73 14.77 +/- 1.19 0.007% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HA LEU 73 15.23 +/- 0.49 0.005% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - HA LEU 73 12.72 +/- 0.50 0.015% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LEU 73 17.22 +/- 0.41 0.002% * 0.0959% (0.97 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LEU 73 16.54 +/- 1.11 0.003% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA LEU 73 15.60 +/- 0.94 0.005% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA LEU 73 18.08 +/- 0.80 0.002% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA LEU 73 20.19 +/- 0.61 0.001% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LEU 73 22.69 +/- 1.03 0.000% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 829 (1.38, 5.57, 52.40 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 162.0: * O T HB3 LEU 73 - HA LEU 73 2.33 +/- 0.09 98.521% * 99.1728% (1.00 10.00 5.00 162.03) = 100.000% kept HB3 LYS+ 74 - HA LEU 73 4.85 +/- 0.26 1.311% * 0.0174% (0.18 1.00 0.02 41.13) = 0.000% HB VAL 42 - HA LEU 73 7.26 +/- 0.60 0.130% * 0.0983% (0.99 1.00 0.02 2.71) = 0.000% HG3 LYS+ 33 - HA LEU 73 10.93 +/- 0.76 0.010% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA LEU 73 12.64 +/- 1.17 0.004% * 0.0983% (0.99 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LEU 73 11.66 +/- 0.46 0.007% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LEU 73 11.39 +/- 0.80 0.008% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LEU 73 15.04 +/- 1.96 0.003% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA LEU 73 16.04 +/- 0.60 0.001% * 0.0915% (0.92 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LEU 73 13.76 +/- 0.32 0.002% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LEU 73 14.57 +/- 1.21 0.002% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA LEU 73 19.66 +/- 0.97 0.000% * 0.0990% (1.00 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LEU 73 21.93 +/- 0.44 0.000% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA LEU 73 19.54 +/- 2.02 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LEU 73 19.82 +/- 0.67 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 830 (0.58, 5.57, 52.40 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 162.0: * T QD1 LEU 73 - HA LEU 73 3.84 +/- 0.22 97.922% * 98.2281% (1.00 10.00 5.00 162.03) = 99.992% kept T QD1 LEU 63 - HA LEU 73 8.87 +/- 0.38 0.686% * 0.9823% (1.00 10.00 0.02 0.02) = 0.007% QD2 LEU 80 - HA LEU 73 8.68 +/- 0.65 0.791% * 0.0787% (0.80 1.00 0.02 0.02) = 0.001% T QD1 LEU 104 - HA LEU 73 14.05 +/- 0.35 0.043% * 0.5561% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - HA LEU 73 10.17 +/- 0.59 0.329% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HA LEU 73 14.32 +/- 0.77 0.042% * 0.0820% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 73 10.98 +/- 0.56 0.186% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.12 A, kept. Peak 831 (0.78, 5.57, 52.40 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.89, residual support = 162.0: * T QD2 LEU 73 - HA LEU 73 2.44 +/- 0.72 98.629% * 99.4036% (1.00 10.00 5.89 162.03) = 100.000% kept QG1 VAL 43 - HA LEU 73 5.50 +/- 0.95 1.113% * 0.0276% (0.28 1.00 0.02 8.37) = 0.000% HG LEU 31 - HA LEU 73 8.62 +/- 0.38 0.112% * 0.0959% (0.97 1.00 0.02 3.18) = 0.000% QG1 VAL 41 - HA LEU 73 8.47 +/- 0.38 0.136% * 0.0446% (0.45 1.00 0.02 0.58) = 0.000% QD1 ILE 56 - HA LEU 73 13.40 +/- 0.46 0.009% * 0.0891% (0.90 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HA LEU 73 19.06 +/- 0.70 0.001% * 0.3391% (0.34 10.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.18 A, kept. Peak 832 (5.57, 1.70, 46.21 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 5.0, residual support = 162.0: * O T HA LEU 73 - HB2 LEU 73 2.87 +/- 0.18 100.000% *100.0000% (1.00 10.00 5.00 162.03) = 100.000% kept Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 833 (1.70, 1.70, 46.21 ppm): 1 diagonal assignment: * HB2 LEU 73 - HB2 LEU 73 (1.00) kept Peak 834 (1.38, 1.70, 46.21 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 162.0: * O T HB3 LEU 73 - HB2 LEU 73 1.75 +/- 0.00 99.891% * 95.5463% (1.00 10.00 5.00 162.03) = 100.000% kept HB VAL 42 - HB2 LEU 73 7.28 +/- 0.82 0.025% * 0.0947% (0.99 1.00 0.02 2.71) = 0.000% T HG3 LYS+ 33 - HB2 LEU 73 11.02 +/- 0.82 0.002% * 0.9221% (0.97 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HB2 LEU 73 6.04 +/- 0.56 0.072% * 0.0167% (0.18 1.00 0.02 41.13) = 0.000% T HG3 LYS+ 106 - HB2 LEU 73 14.36 +/- 0.96 0.000% * 0.8820% (0.92 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HB2 LEU 73 14.86 +/- 1.00 0.000% * 0.9470% (0.99 10.00 0.02 0.02) = 0.000% T HB3 PRO 93 - HB2 LEU 73 14.01 +/- 1.26 0.000% * 0.3586% (0.38 10.00 0.02 0.02) = 0.000% QB LEU 98 - HB2 LEU 73 10.11 +/- 0.84 0.003% * 0.0359% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB2 LEU 73 9.62 +/- 0.82 0.004% * 0.0238% (0.25 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB2 LEU 73 18.02 +/- 1.20 0.000% * 0.9533% (1.00 10.00 0.02 0.02) = 0.000% QB ALA 84 - HB2 LEU 73 12.58 +/- 0.26 0.001% * 0.0326% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 12 - HB2 LEU 73 16.66 +/- 2.02 0.000% * 0.0618% (0.65 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB2 LEU 73 22.00 +/- 0.50 0.000% * 0.0937% (0.98 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HB2 LEU 73 19.14 +/- 2.28 0.000% * 0.0147% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB2 LEU 73 20.09 +/- 0.95 0.000% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 835 (0.58, 1.70, 46.21 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 162.0: * O T QD1 LEU 73 - HB2 LEU 73 2.42 +/- 0.21 99.752% * 98.2281% (1.00 10.00 5.00 162.03) = 99.999% kept T QD1 LEU 63 - HB2 LEU 73 9.05 +/- 0.64 0.051% * 0.9823% (1.00 10.00 0.02 0.02) = 0.001% QD2 LEU 80 - HB2 LEU 73 7.47 +/- 0.60 0.134% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB2 LEU 73 13.49 +/- 0.70 0.004% * 0.5561% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 LEU 73 10.57 +/- 0.67 0.019% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 73 9.29 +/- 0.44 0.037% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 LEU 73 14.71 +/- 0.67 0.002% * 0.0820% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 836 (0.78, 1.70, 46.21 ppm): 6 chemical-shift based assignments, quality = 0.987, support = 5.81, residual support = 159.2: * O T QD2 LEU 73 - HB2 LEU 73 2.93 +/- 0.30 52.202% * 96.6522% (1.00 10.00 5.89 162.03) = 98.143% kept QG1 VAL 43 - HB2 LEU 73 3.49 +/- 1.50 47.363% * 2.0147% (0.28 1.00 1.50 8.37) = 1.856% kept HG LEU 31 - HB2 LEU 73 6.73 +/- 0.40 0.275% * 0.0933% (0.97 1.00 0.02 3.18) = 0.000% QG1 VAL 41 - HB2 LEU 73 7.43 +/- 0.68 0.156% * 0.0433% (0.45 1.00 0.02 0.58) = 0.000% T QD1 ILE 56 - HB2 LEU 73 13.46 +/- 0.58 0.004% * 0.8668% (0.90 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HB2 LEU 73 18.56 +/- 1.12 0.001% * 0.3297% (0.34 10.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 837 (5.57, 1.38, 46.21 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 5.0, residual support = 162.0: * O T HA LEU 73 - HB3 LEU 73 2.33 +/- 0.09 100.000% *100.0000% (1.00 10.00 5.00 162.03) = 100.000% kept Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 838 (1.70, 1.38, 46.21 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 162.0: * O T HB2 LEU 73 - HB3 LEU 73 1.75 +/- 0.00 99.998% * 98.2609% (1.00 10.00 5.00 162.03) = 100.000% kept T QD LYS+ 102 - HB3 LEU 73 17.27 +/- 0.89 0.000% * 0.4040% (0.41 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - HB3 LEU 73 14.32 +/- 1.35 0.000% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HB3 LEU 73 15.36 +/- 0.54 0.000% * 0.0907% (0.92 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB3 LEU 73 23.25 +/- 1.22 0.000% * 0.8812% (0.90 10.00 0.02 0.02) = 0.000% QG1 ILE 56 - HB3 LEU 73 13.56 +/- 0.60 0.000% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HB3 LEU 73 17.11 +/- 0.80 0.000% * 0.0948% (0.97 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LEU 73 17.05 +/- 1.29 0.000% * 0.0596% (0.61 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB3 LEU 73 15.51 +/- 0.86 0.000% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HB3 LEU 73 21.48 +/- 0.61 0.000% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 839 (1.38, 1.38, 46.21 ppm): 1 diagonal assignment: * HB3 LEU 73 - HB3 LEU 73 (1.00) kept Peak 840 (0.58, 1.38, 46.21 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.92, residual support = 162.0: * O T QD1 LEU 73 - HB3 LEU 73 2.30 +/- 0.17 99.852% * 97.5376% (1.00 10.00 4.92 162.03) = 99.999% kept T QD2 LEU 80 - HB3 LEU 73 7.45 +/- 0.91 0.097% * 0.7810% (0.80 10.00 0.02 0.02) = 0.001% T QD1 LEU 63 - HB3 LEU 73 9.81 +/- 0.38 0.018% * 0.9754% (1.00 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB3 LEU 73 14.16 +/- 0.44 0.002% * 0.5522% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 LEU 73 11.23 +/- 0.61 0.009% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LEU 73 9.53 +/- 0.87 0.021% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 73 15.45 +/- 0.69 0.001% * 0.0815% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 841 (0.78, 1.38, 46.21 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.89, residual support = 162.0: * O T QD2 LEU 73 - HB3 LEU 73 2.85 +/- 0.28 88.336% * 99.1570% (1.00 10.00 5.89 162.03) = 99.965% kept T QG1 VAL 43 - HB3 LEU 73 4.53 +/- 1.17 10.762% * 0.2757% (0.28 10.00 0.02 8.37) = 0.034% HG LEU 31 - HB3 LEU 73 6.73 +/- 0.28 0.612% * 0.0957% (0.97 1.00 0.02 3.18) = 0.001% QG1 VAL 41 - HB3 LEU 73 7.83 +/- 0.45 0.282% * 0.0445% (0.45 1.00 0.02 0.58) = 0.000% QD1 ILE 56 - HB3 LEU 73 14.30 +/- 0.55 0.006% * 0.0889% (0.90 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HB3 LEU 73 19.59 +/- 0.75 0.001% * 0.3382% (0.34 10.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.01 A, kept. Peak 842 (5.57, 0.58, 26.34 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 162.0: * T HA LEU 73 - QD1 LEU 73 3.84 +/- 0.22 99.260% * 98.7705% (1.00 10.00 5.00 162.03) = 99.993% kept T HA LEU 73 - QD1 LEU 63 8.87 +/- 0.38 0.697% * 0.9877% (1.00 10.00 0.02 0.02) = 0.007% T HA LEU 73 - QD1 LEU 104 14.05 +/- 0.35 0.044% * 0.2418% (0.24 10.00 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 843 (1.70, 0.58, 26.34 ppm): 30 chemical-shift based assignments, quality = 0.894, support = 4.6, residual support = 144.4: * O T HB2 LEU 73 - QD1 LEU 73 2.42 +/- 0.21 16.455% * 91.3755% (1.00 10.00 5.00 162.03) = 87.624% kept QD LYS+ 99 - QD1 LEU 104 1.90 +/- 0.22 60.099% * 1.7900% (0.23 1.00 1.73 19.55) = 6.269% kept T HB3 LYS+ 99 - QD1 LEU 104 2.29 +/- 0.34 23.246% * 4.5069% (0.05 10.00 1.81 19.55) = 6.106% kept T HB2 LEU 73 - QD1 LEU 63 9.05 +/- 0.64 0.006% * 0.9138% (1.00 10.00 0.02 0.02) = 0.000% QG1 ILE 56 - QD1 LEU 63 5.62 +/- 0.44 0.105% * 0.0282% (0.31 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 63 8.39 +/- 0.55 0.009% * 0.0864% (0.95 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 LEU 63 9.17 +/- 0.63 0.006% * 0.0844% (0.92 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD1 LEU 63 8.95 +/- 0.48 0.006% * 0.0591% (0.65 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 104 6.74 +/- 0.76 0.039% * 0.0092% (0.10 1.00 0.02 0.27) = 0.000% QD LYS+ 106 - QD1 LEU 73 11.41 +/- 1.35 0.002% * 0.0864% (0.95 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - QD1 LEU 104 13.49 +/- 0.70 0.001% * 0.2237% (0.24 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 104 8.83 +/- 0.37 0.006% * 0.0212% (0.23 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 63 10.79 +/- 0.59 0.002% * 0.0554% (0.61 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 63 11.66 +/- 0.69 0.001% * 0.0819% (0.90 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 LEU 63 9.51 +/- 0.75 0.005% * 0.0203% (0.22 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 LEU 73 12.10 +/- 0.38 0.001% * 0.0844% (0.92 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 63 12.17 +/- 0.53 0.001% * 0.0882% (0.97 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD1 LEU 104 9.66 +/- 0.69 0.004% * 0.0145% (0.16 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 73 14.83 +/- 1.03 0.000% * 0.0882% (0.97 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 63 12.86 +/- 0.75 0.001% * 0.0376% (0.41 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QD1 LEU 73 12.26 +/- 0.53 0.001% * 0.0282% (0.31 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 73 13.06 +/- 0.86 0.001% * 0.0376% (0.41 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 LEU 73 11.98 +/- 0.68 0.001% * 0.0203% (0.22 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 73 15.28 +/- 0.86 0.000% * 0.0554% (0.61 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QD1 LEU 104 13.03 +/- 0.47 0.001% * 0.0069% (0.08 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD1 LEU 73 18.39 +/- 0.61 0.000% * 0.0591% (0.65 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 73 19.97 +/- 1.09 0.000% * 0.0819% (0.90 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 104 16.56 +/- 0.65 0.000% * 0.0201% (0.22 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 104 18.40 +/- 0.38 0.000% * 0.0216% (0.24 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 104 18.57 +/- 0.40 0.000% * 0.0136% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 844 (1.38, 0.58, 26.34 ppm): 45 chemical-shift based assignments, quality = 1.0, support = 4.91, residual support = 162.0: * O T HB3 LEU 73 - QD1 LEU 73 2.30 +/- 0.17 94.281% * 96.9771% (1.00 10.00 4.92 162.03) = 99.996% kept HB VAL 42 - QD1 LEU 63 4.12 +/- 0.37 3.360% * 0.0961% (0.99 1.00 0.02 0.02) = 0.004% T HB3 LEU 73 - QD1 LEU 63 9.81 +/- 0.38 0.017% * 0.9698% (1.00 10.00 0.02 0.02) = 0.000% HB VAL 42 - QD1 LEU 73 7.03 +/- 0.38 0.142% * 0.0961% (0.99 1.00 0.02 2.71) = 0.000% HG3 LYS+ 33 - QD1 LEU 73 7.32 +/- 0.92 0.122% * 0.0936% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD1 LEU 104 6.79 +/- 0.96 0.262% * 0.0237% (0.24 1.00 0.02 0.27) = 0.000% HG3 LYS+ 106 - QD1 LEU 63 8.36 +/- 0.42 0.046% * 0.0895% (0.92 1.00 0.02 0.02) = 0.000% QB LEU 98 - QD1 LEU 104 5.81 +/- 0.14 0.406% * 0.0089% (0.09 1.00 0.02 6.25) = 0.000% HG LEU 98 - QD1 LEU 73 7.64 +/- 0.98 0.137% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 63 8.91 +/- 0.40 0.032% * 0.0961% (0.99 1.00 0.02 1.35) = 0.000% QB LEU 98 - QD1 LEU 73 7.87 +/- 0.53 0.077% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 73 6.83 +/- 0.23 0.158% * 0.0170% (0.18 1.00 0.02 41.13) = 0.000% HD3 LYS+ 121 - QD1 LEU 63 7.87 +/- 1.05 0.096% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 63 8.64 +/- 0.53 0.039% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 104 7.35 +/- 1.47 0.375% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% QB LEU 98 - QD1 LEU 63 8.60 +/- 0.31 0.037% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% HB VAL 42 - QD1 LEU 104 8.34 +/- 0.74 0.053% * 0.0235% (0.24 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 63 8.46 +/- 0.86 0.048% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 104 8.19 +/- 0.11 0.050% * 0.0219% (0.23 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD1 LEU 63 11.19 +/- 0.55 0.009% * 0.0951% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 104 7.25 +/- 0.49 0.110% * 0.0059% (0.06 1.00 0.02 6.25) = 0.000% HG3 LYS+ 106 - QD1 LEU 73 12.48 +/- 0.97 0.005% * 0.0895% (0.92 1.00 0.02 0.02) = 0.000% T HB3 LEU 73 - QD1 LEU 104 14.16 +/- 0.44 0.002% * 0.2374% (0.24 10.00 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 73 13.31 +/- 2.06 0.005% * 0.0627% (0.65 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 63 9.89 +/- 0.53 0.017% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 73 11.13 +/- 0.43 0.009% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 104 8.29 +/- 1.12 0.069% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 63 9.98 +/- 0.64 0.016% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 73 13.87 +/- 0.85 0.002% * 0.0961% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD1 LEU 73 14.22 +/- 1.06 0.002% * 0.0968% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD1 LEU 63 13.97 +/- 0.70 0.002% * 0.0968% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 63 14.94 +/- 0.84 0.001% * 0.0936% (0.97 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 73 13.53 +/- 0.92 0.003% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 63 14.73 +/- 0.37 0.001% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 63 17.08 +/- 1.24 0.001% * 0.0627% (0.65 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 104 14.68 +/- 1.18 0.002% * 0.0229% (0.24 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 104 15.37 +/- 0.77 0.001% * 0.0235% (0.24 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD1 LEU 73 20.24 +/- 0.70 0.000% * 0.0951% (0.98 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 73 16.88 +/- 1.67 0.001% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD1 LEU 104 17.99 +/- 0.42 0.000% * 0.0233% (0.24 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 73 17.43 +/- 0.71 0.001% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 104 16.27 +/- 0.38 0.001% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 104 18.39 +/- 1.20 0.000% * 0.0154% (0.16 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 104 16.99 +/- 0.37 0.001% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 104 19.55 +/- 0.35 0.000% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 845 (0.58, 0.58, 26.34 ppm): 3 diagonal assignments: * QD1 LEU 73 - QD1 LEU 73 (1.00) kept QD1 LEU 63 - QD1 LEU 63 (1.00) kept QD1 LEU 104 - QD1 LEU 104 (0.14) kept Peak 846 (0.78, 0.58, 26.34 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.89, residual support = 162.0: * O T QD2 LEU 73 - QD1 LEU 73 2.01 +/- 0.07 81.607% * 96.6209% (1.00 10.00 5.89 162.03) = 99.988% kept QG1 VAL 43 - QD1 LEU 73 2.98 +/- 0.65 13.807% * 0.0269% (0.28 1.00 0.02 8.37) = 0.005% HG LEU 31 - QD1 LEU 73 3.51 +/- 0.38 3.621% * 0.0932% (0.97 1.00 0.02 3.18) = 0.004% T QG1 VAL 41 - QD1 LEU 73 5.25 +/- 0.45 0.309% * 0.4332% (0.45 10.00 0.02 0.58) = 0.002% T QD2 LEU 73 - QD1 LEU 63 7.33 +/- 0.79 0.042% * 0.9662% (1.00 10.00 0.02 0.02) = 0.001% T HG3 LYS+ 121 - QD1 LEU 104 5.71 +/- 0.74 0.254% * 0.0807% (0.08 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - QD1 LEU 63 5.77 +/- 0.40 0.166% * 0.0867% (0.90 1.00 0.02 0.02) = 0.000% T QG1 VAL 41 - QD1 LEU 63 8.12 +/- 0.31 0.020% * 0.4332% (0.45 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD1 LEU 63 7.83 +/- 0.45 0.025% * 0.3296% (0.34 10.00 0.02 0.02) = 0.000% T QG1 VAL 41 - QD1 LEU 104 6.58 +/- 0.27 0.068% * 0.1060% (0.11 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 63 6.72 +/- 0.22 0.062% * 0.0269% (0.28 1.00 0.02 0.02) = 0.000% T QD2 LEU 73 - QD1 LEU 104 10.55 +/- 0.73 0.004% * 0.2365% (0.24 10.00 0.02 0.02) = 0.000% HG LEU 31 - QD1 LEU 63 12.77 +/- 0.70 0.001% * 0.0932% (0.97 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QD1 LEU 73 12.83 +/- 0.45 0.001% * 0.0867% (0.90 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD1 LEU 73 16.21 +/- 0.63 0.000% * 0.3296% (0.34 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 104 8.93 +/- 0.50 0.011% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QD1 LEU 104 12.53 +/- 0.49 0.001% * 0.0212% (0.22 1.00 0.02 0.02) = 0.000% HG LEU 31 - QD1 LEU 104 13.60 +/- 1.06 0.001% * 0.0228% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 847 (5.57, 0.78, 24.39 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 5.89, residual support = 162.0: * T HA LEU 73 - QD2 LEU 73 2.44 +/- 0.72 99.999% * 99.6602% (1.00 10.00 5.89 162.03) = 100.000% kept T HA LEU 73 - HG3 LYS+ 121 19.06 +/- 0.70 0.001% * 0.3398% (0.34 10.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.11 A, kept. Peak 848 (1.70, 0.78, 24.39 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.89, residual support = 162.0: * O T HB2 LEU 73 - QD2 LEU 73 2.93 +/- 0.30 98.952% * 98.3218% (1.00 10.00 5.89 162.03) = 99.999% kept T HB2 LEU 123 - HG3 LYS+ 121 8.24 +/- 0.33 0.239% * 0.2169% (0.22 10.00 0.02 2.43) = 0.001% T QG1 ILE 56 - QD2 LEU 73 11.08 +/- 1.17 0.034% * 0.3035% (0.31 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 121 8.51 +/- 0.91 0.286% * 0.0310% (0.31 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 121 9.55 +/- 1.07 0.126% * 0.0317% (0.32 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD2 LEU 73 11.41 +/- 1.82 0.038% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD2 LEU 73 11.39 +/- 0.52 0.032% * 0.0908% (0.92 1.00 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 121 12.52 +/- 0.26 0.019% * 0.1035% (0.11 10.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG3 LYS+ 121 9.51 +/- 1.07 0.163% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD2 LEU 73 11.43 +/- 0.93 0.034% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 121 18.56 +/- 1.12 0.002% * 0.3353% (0.34 10.00 0.02 0.02) = 0.000% HB3 MET 92 - QD2 LEU 73 14.67 +/- 1.77 0.007% * 0.0949% (0.97 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HG3 LYS+ 121 12.31 +/- 1.38 0.033% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD2 LEU 73 13.49 +/- 1.19 0.011% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD2 LEU 73 14.51 +/- 1.43 0.007% * 0.0596% (0.61 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HG3 LYS+ 121 14.08 +/- 1.07 0.009% * 0.0301% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD2 LEU 73 16.54 +/- 0.95 0.003% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD2 LEU 73 18.97 +/- 1.71 0.001% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 121 19.44 +/- 0.92 0.001% * 0.0324% (0.33 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 121 18.99 +/- 0.37 0.002% * 0.0203% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 849 (1.38, 0.78, 24.39 ppm): 30 chemical-shift based assignments, quality = 0.921, support = 5.88, residual support = 174.2: * O T HB3 LEU 73 - QD2 LEU 73 2.85 +/- 0.28 36.353% * 87.4992% (1.00 10.00 5.89 162.03) = 91.644% kept O T HD3 LYS+ 121 - HG3 LYS+ 121 2.59 +/- 0.31 60.637% * 4.6038% (0.05 10.00 5.98 319.37) = 8.043% kept HB VAL 42 - QD2 LEU 73 5.37 +/- 0.83 1.643% * 6.5898% (0.99 1.00 1.52 2.71) = 0.312% HG3 LYS+ 33 - QD2 LEU 73 7.85 +/- 1.57 0.125% * 0.0844% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD2 LEU 73 5.91 +/- 0.39 0.557% * 0.0153% (0.18 1.00 0.02 41.13) = 0.000% HG LEU 98 - QD2 LEU 73 7.88 +/- 1.64 0.254% * 0.0218% (0.25 1.00 0.02 0.02) = 0.000% QB LEU 98 - QD2 LEU 73 8.16 +/- 0.95 0.100% * 0.0328% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG3 LYS+ 121 8.95 +/- 0.73 0.040% * 0.0275% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 121 7.00 +/- 0.82 0.206% * 0.0052% (0.06 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD2 LEU 73 12.28 +/- 1.72 0.011% * 0.0808% (0.92 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD2 LEU 73 11.59 +/- 0.80 0.009% * 0.0867% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD2 LEU 73 12.68 +/- 2.50 0.010% * 0.0566% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD2 LEU 73 12.69 +/- 1.47 0.008% * 0.0328% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD2 LEU 73 11.95 +/- 0.86 0.009% * 0.0298% (0.34 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 121 - QD2 LEU 73 15.62 +/- 1.84 0.002% * 0.1350% (0.15 10.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD2 LEU 73 14.59 +/- 1.32 0.003% * 0.0873% (1.00 1.00 0.02 0.02) = 0.000% HB VAL 42 - HG3 LYS+ 121 11.99 +/- 0.89 0.007% * 0.0296% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HG3 LYS+ 121 13.46 +/- 1.49 0.005% * 0.0298% (0.34 1.00 0.02 0.02) = 0.000% QB LEU 98 - HG3 LYS+ 121 10.90 +/- 0.57 0.011% * 0.0112% (0.13 1.00 0.02 0.02) = 0.000% T HB3 LEU 73 - HG3 LYS+ 121 19.59 +/- 0.75 0.000% * 0.2984% (0.34 10.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD2 LEU 73 18.81 +/- 1.43 0.001% * 0.0858% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 121 12.30 +/- 1.06 0.006% * 0.0074% (0.09 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HG3 LYS+ 121 15.89 +/- 0.44 0.001% * 0.0292% (0.33 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD2 LEU 73 16.06 +/- 0.90 0.001% * 0.0153% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HG3 LYS+ 121 18.04 +/- 0.57 0.001% * 0.0296% (0.34 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 LYS+ 121 16.51 +/- 0.37 0.001% * 0.0112% (0.13 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HG3 LYS+ 121 22.97 +/- 1.40 0.000% * 0.0288% (0.33 1.00 0.02 0.02) = 0.000% QB ALA 12 - HG3 LYS+ 121 25.56 +/- 1.62 0.000% * 0.0193% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 121 23.49 +/- 0.44 0.000% * 0.0102% (0.12 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG3 LYS+ 121 21.22 +/- 0.71 0.000% * 0.0052% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 850 (0.58, 0.78, 24.39 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.89, residual support = 162.0: * O T QD1 LEU 73 - QD2 LEU 73 2.01 +/- 0.07 99.464% * 97.3141% (1.00 10.00 5.89 162.03) = 99.999% kept T QD1 LEU 104 - HG3 LYS+ 121 5.71 +/- 0.74 0.308% * 0.1879% (0.19 10.00 0.02 0.02) = 0.001% T QD1 LEU 63 - QD2 LEU 73 7.33 +/- 0.79 0.053% * 0.9731% (1.00 10.00 0.02 0.02) = 0.001% T QD1 LEU 63 - HG3 LYS+ 121 7.83 +/- 0.45 0.032% * 0.3318% (0.34 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - QD2 LEU 73 7.53 +/- 0.36 0.039% * 0.0779% (0.80 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - QD2 LEU 73 10.55 +/- 0.73 0.005% * 0.5509% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - QD2 LEU 73 8.38 +/- 1.00 0.025% * 0.0551% (0.57 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HG3 LYS+ 121 7.36 +/- 0.71 0.050% * 0.0188% (0.19 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QD2 LEU 73 9.03 +/- 0.65 0.014% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HG3 LYS+ 121 9.67 +/- 0.34 0.008% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - QD2 LEU 73 12.32 +/- 1.19 0.002% * 0.0813% (0.84 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HG3 LYS+ 121 16.21 +/- 0.63 0.000% * 0.3318% (0.34 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG3 LYS+ 121 21.43 +/- 0.71 0.000% * 0.0266% (0.27 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG3 LYS+ 121 21.67 +/- 0.79 0.000% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.42 A violated in 0 structures by 0.00 A, kept. Peak 851 (0.78, 0.78, 24.39 ppm): 2 diagonal assignments: * QD2 LEU 73 - QD2 LEU 73 (1.00) kept HG3 LYS+ 121 - HG3 LYS+ 121 (0.12) kept Peak 852 (4.94, 4.94, 55.14 ppm): 1 diagonal assignment: * HA LYS+ 74 - HA LYS+ 74 (0.64) kept Peak 853 (1.48, 4.94, 55.14 ppm): 10 chemical-shift based assignments, quality = 0.641, support = 6.31, residual support = 177.8: * O T HB2 LYS+ 74 - HA LYS+ 74 2.60 +/- 0.13 99.880% * 99.4757% (0.64 10.00 6.31 177.84) = 100.000% kept QG2 THR 26 - HA LYS+ 74 8.58 +/- 0.35 0.085% * 0.0654% (0.42 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LYS+ 74 12.59 +/- 0.92 0.009% * 0.0557% (0.36 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 74 14.45 +/- 0.62 0.004% * 0.1114% (0.72 1.00 0.02 0.02) = 0.000% HG LEU 115 - HA LYS+ 74 15.45 +/- 0.95 0.003% * 0.0853% (0.55 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA LYS+ 74 13.28 +/- 1.12 0.007% * 0.0218% (0.14 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HA LYS+ 74 13.14 +/- 0.56 0.006% * 0.0218% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 67 - HA LYS+ 74 14.30 +/- 0.98 0.004% * 0.0310% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA LYS+ 74 17.27 +/- 0.34 0.001% * 0.0853% (0.55 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA LYS+ 74 18.02 +/- 1.21 0.001% * 0.0466% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.02 A, kept. Peak 854 (1.24, 4.94, 55.14 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 6.28, residual support = 177.8: * O T HG2 LYS+ 74 - HA LYS+ 74 2.58 +/- 0.26 99.728% * 99.1206% (0.80 10.00 6.28 177.84) = 100.000% kept HG13 ILE 19 - HA LYS+ 74 9.17 +/- 0.12 0.057% * 0.0915% (0.74 1.00 0.02 8.34) = 0.000% QG2 ILE 56 - HA LYS+ 74 7.89 +/- 0.47 0.172% * 0.0196% (0.16 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA LYS+ 74 11.86 +/- 1.21 0.014% * 0.0989% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA LYS+ 74 11.71 +/- 0.33 0.014% * 0.0601% (0.49 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA LYS+ 74 13.31 +/- 1.22 0.007% * 0.0601% (0.49 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HA LYS+ 74 17.84 +/- 0.60 0.001% * 0.3720% (0.30 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HA LYS+ 74 14.05 +/- 0.55 0.005% * 0.0444% (0.36 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA LYS+ 74 17.42 +/- 0.74 0.001% * 0.0989% (0.80 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA LYS+ 74 19.44 +/- 2.74 0.001% * 0.0338% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 855 (0.98, 4.94, 55.14 ppm): 8 chemical-shift based assignments, quality = 0.786, support = 5.56, residual support = 173.9: * O T HG3 LYS+ 74 - HA LYS+ 74 3.61 +/- 0.13 74.194% * 92.2591% (0.80 10.00 5.57 177.84) = 97.363% kept HB VAL 75 - HA LYS+ 74 4.35 +/- 0.17 25.276% * 7.3323% (0.25 1.00 5.15 27.84) = 2.636% kept QD1 LEU 67 - HA LYS+ 74 10.65 +/- 1.08 0.152% * 0.0852% (0.74 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HA LYS+ 74 9.76 +/- 0.25 0.191% * 0.0634% (0.55 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HA LYS+ 74 11.11 +/- 0.57 0.091% * 0.0827% (0.72 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HA LYS+ 74 13.52 +/- 0.39 0.027% * 0.0904% (0.78 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HA LYS+ 74 12.76 +/- 0.46 0.039% * 0.0522% (0.45 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA LYS+ 74 13.40 +/- 0.50 0.029% * 0.0346% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.47 A, kept. Peak 856 (1.64, 4.94, 55.14 ppm): 9 chemical-shift based assignments, quality = 0.801, support = 5.57, residual support = 177.8: * T HD2 LYS+ 74 - HA LYS+ 74 2.58 +/- 0.66 99.815% * 99.2156% (0.80 10.00 5.57 177.84) = 100.000% kept QB ALA 57 - HA LYS+ 74 8.79 +/- 0.71 0.127% * 0.0861% (0.69 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 74 11.26 +/- 0.32 0.030% * 0.0483% (0.39 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 74 18.02 +/- 2.76 0.004% * 0.3384% (0.27 10.00 0.02 0.02) = 0.000% QD LYS+ 65 - HA LYS+ 74 13.04 +/- 0.75 0.013% * 0.0562% (0.45 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HA LYS+ 74 14.37 +/- 0.80 0.008% * 0.0562% (0.45 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 74 17.28 +/- 0.41 0.002% * 0.0602% (0.49 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA LYS+ 74 19.96 +/- 0.95 0.001% * 0.0829% (0.67 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA LYS+ 74 21.11 +/- 0.64 0.001% * 0.0562% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.14 A, kept. Peak 857 (2.80, 4.94, 55.14 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 4.93, residual support = 177.8: * T QE LYS+ 74 - HA LYS+ 74 2.74 +/- 0.54 98.901% * 99.7560% (0.80 10.00 4.93 177.84) = 100.000% kept HB2 PHE 72 - HA LYS+ 74 6.51 +/- 0.55 1.003% * 0.0308% (0.25 1.00 0.02 0.02) = 0.000% QB CYS 50 - HA LYS+ 74 9.92 +/- 0.56 0.068% * 0.0995% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HA LYS+ 74 11.69 +/- 0.48 0.026% * 0.0374% (0.30 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HA LYS+ 74 18.13 +/- 0.34 0.002% * 0.0762% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 2 structures by 0.23 A, kept. Peak 858 (4.94, 1.48, 36.69 ppm): 3 chemical-shift based assignments, quality = 0.641, support = 6.31, residual support = 177.8: * O T HA LYS+ 74 - HB2 LYS+ 74 2.60 +/- 0.13 99.989% * 99.8966% (0.64 10.00 6.31 177.84) = 100.000% kept HA THR 94 - HB2 LYS+ 74 12.69 +/- 0.59 0.008% * 0.0757% (0.49 1.00 0.02 0.02) = 0.000% HA MET 92 - HB2 LYS+ 74 14.87 +/- 0.58 0.003% * 0.0278% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 859 (1.48, 1.48, 36.69 ppm): 1 diagonal assignment: * HB2 LYS+ 74 - HB2 LYS+ 74 (0.64) kept Peak 860 (1.24, 1.48, 36.69 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 5.85, residual support = 177.8: * O T HG2 LYS+ 74 - HB2 LYS+ 74 3.01 +/- 0.04 99.364% * 99.1206% (0.80 10.00 5.85 177.84) = 100.000% kept HG13 ILE 19 - HB2 LYS+ 74 7.84 +/- 0.37 0.338% * 0.0915% (0.74 1.00 0.02 8.34) = 0.000% QG2 ILE 56 - HB2 LYS+ 74 8.68 +/- 0.80 0.217% * 0.0196% (0.16 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB2 LYS+ 74 11.54 +/- 1.16 0.040% * 0.0989% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 91 - HB2 LYS+ 74 13.09 +/- 0.73 0.016% * 0.0601% (0.49 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HB2 LYS+ 74 13.50 +/- 1.40 0.015% * 0.0601% (0.49 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HB2 LYS+ 74 19.42 +/- 0.90 0.001% * 0.3720% (0.30 10.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB2 LYS+ 74 18.26 +/- 0.82 0.002% * 0.0989% (0.80 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LYS+ 74 16.13 +/- 0.64 0.004% * 0.0444% (0.36 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB2 LYS+ 74 19.92 +/- 3.22 0.003% * 0.0338% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.12 A, kept. Peak 861 (0.98, 1.48, 36.69 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 5.27, residual support = 177.8: * O T HG3 LYS+ 74 - HB2 LYS+ 74 2.63 +/- 0.14 99.466% * 97.9320% (0.80 10.00 5.27 177.84) = 99.999% kept T QD1 LEU 67 - HB2 LYS+ 74 10.56 +/- 1.56 0.047% * 0.9040% (0.74 10.00 0.02 0.02) = 0.000% HB VAL 75 - HB2 LYS+ 74 6.71 +/- 0.23 0.400% * 0.0302% (0.25 1.00 0.02 27.84) = 0.000% T QD2 LEU 40 - HB2 LYS+ 74 12.01 +/- 0.62 0.012% * 0.8783% (0.72 10.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB2 LYS+ 74 9.12 +/- 0.36 0.062% * 0.0673% (0.55 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 LYS+ 74 15.23 +/- 0.46 0.003% * 0.0960% (0.78 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 LYS+ 74 13.46 +/- 0.57 0.006% * 0.0368% (0.30 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 LYS+ 74 14.61 +/- 0.50 0.004% * 0.0554% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 862 (1.64, 1.48, 36.69 ppm): 9 chemical-shift based assignments, quality = 0.801, support = 5.27, residual support = 177.8: * O T HD2 LYS+ 74 - HB2 LYS+ 74 2.41 +/- 0.41 99.877% * 97.4681% (0.80 10.00 5.27 177.84) = 100.000% kept QB ALA 57 - HB2 LYS+ 74 8.40 +/- 0.69 0.096% * 0.0845% (0.69 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB2 LYS+ 74 11.56 +/- 0.81 0.013% * 0.5518% (0.45 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HB2 LYS+ 74 18.50 +/- 3.21 0.001% * 0.3325% (0.27 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HB2 LYS+ 74 18.25 +/- 0.56 0.001% * 0.5912% (0.49 10.00 0.02 0.02) = 0.000% HB VAL 83 - HB2 LYS+ 74 12.92 +/- 0.39 0.007% * 0.0474% (0.39 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HB2 LYS+ 74 21.58 +/- 1.06 0.000% * 0.8141% (0.67 10.00 0.02 0.02) = 0.000% QD LYS+ 33 - HB2 LYS+ 74 14.04 +/- 0.94 0.004% * 0.0552% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HB2 LYS+ 74 21.14 +/- 0.76 0.000% * 0.0552% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 863 (2.80, 1.48, 36.69 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 4.62, residual support = 177.8: * T QE LYS+ 74 - HB2 LYS+ 74 2.97 +/- 0.63 97.332% * 99.7560% (0.80 10.00 4.62 177.84) = 99.999% kept HB2 PHE 72 - HB2 LYS+ 74 6.01 +/- 0.37 2.530% * 0.0308% (0.25 1.00 0.02 0.02) = 0.001% QB CYS 50 - HB2 LYS+ 74 10.36 +/- 0.85 0.102% * 0.0995% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HB2 LYS+ 74 12.14 +/- 0.52 0.033% * 0.0374% (0.30 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HB2 LYS+ 74 17.54 +/- 0.33 0.004% * 0.0762% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 864 (4.94, 1.24, 25.23 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 6.28, residual support = 177.8: * O T HA LYS+ 74 - HG2 LYS+ 74 2.58 +/- 0.26 99.831% * 99.7790% (0.80 10.00 6.28 177.84) = 100.000% kept HA THR 94 - HG2 LYS+ 74 10.99 +/- 0.56 0.019% * 0.0756% (0.61 1.00 0.02 0.02) = 0.000% HA THR 94 - HG3 LYS+ 111 8.40 +/- 0.37 0.110% * 0.0081% (0.06 1.00 0.02 0.02) = 0.000% HA MET 92 - HG2 LYS+ 74 12.26 +/- 0.48 0.010% * 0.0277% (0.22 1.00 0.02 0.02) = 0.000% T HA LYS+ 74 - HG3 LYS+ 111 17.84 +/- 0.60 0.001% * 0.1066% (0.09 10.00 0.02 0.02) = 0.000% HA MET 92 - HG3 LYS+ 111 10.35 +/- 0.48 0.030% * 0.0030% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 865 (1.48, 1.24, 25.23 ppm): 20 chemical-shift based assignments, quality = 0.801, support = 5.85, residual support = 177.8: * O T HB2 LYS+ 74 - HG2 LYS+ 74 3.01 +/- 0.04 99.244% * 99.3145% (0.80 10.00 5.85 177.84) = 100.000% kept QG2 THR 26 - HG2 LYS+ 74 9.41 +/- 0.46 0.113% * 0.0653% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 111 8.20 +/- 0.73 0.280% * 0.0091% (0.07 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG2 LYS+ 74 12.87 +/- 1.07 0.019% * 0.0556% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 111 8.12 +/- 0.34 0.270% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG2 LYS+ 74 15.51 +/- 1.11 0.006% * 0.0852% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HG2 LYS+ 74 16.72 +/- 0.84 0.004% * 0.1112% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG2 LYS+ 74 13.35 +/- 0.78 0.014% * 0.0217% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG2 LYS+ 74 18.08 +/- 0.64 0.002% * 0.0852% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG2 LYS+ 74 15.90 +/- 1.06 0.005% * 0.0309% (0.25 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HG3 LYS+ 111 19.42 +/- 0.90 0.001% * 0.1061% (0.09 10.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 111 12.93 +/- 0.23 0.016% * 0.0091% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 40 - HG2 LYS+ 74 15.54 +/- 1.21 0.006% * 0.0217% (0.18 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HG2 LYS+ 74 19.33 +/- 1.02 0.002% * 0.0465% (0.38 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HG3 LYS+ 111 13.38 +/- 0.71 0.014% * 0.0050% (0.04 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HG3 LYS+ 111 21.84 +/- 0.45 0.001% * 0.0119% (0.10 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG3 LYS+ 111 20.98 +/- 0.63 0.001% * 0.0059% (0.05 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HG3 LYS+ 111 23.03 +/- 0.57 0.001% * 0.0070% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 111 21.48 +/- 1.69 0.001% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 111 20.00 +/- 0.41 0.001% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.24 A, kept. Peak 866 (1.24, 1.24, 25.23 ppm): 2 diagonal assignments: * HG2 LYS+ 74 - HG2 LYS+ 74 (1.00) kept HG3 LYS+ 111 - HG3 LYS+ 111 (0.04) kept Peak 867 (0.98, 1.24, 25.23 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 4.54, residual support = 177.8: * O T HG3 LYS+ 74 - HG2 LYS+ 74 1.75 +/- 0.00 99.830% * 99.3075% (1.00 10.00 4.54 177.84) = 100.000% kept HB VAL 75 - HG2 LYS+ 74 5.24 +/- 0.46 0.164% * 0.0307% (0.31 1.00 0.02 27.84) = 0.000% QD1 LEU 67 - HG2 LYS+ 74 12.05 +/- 1.13 0.001% * 0.0917% (0.92 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HG2 LYS+ 74 11.37 +/- 0.40 0.001% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HG2 LYS+ 74 13.03 +/- 0.73 0.001% * 0.0891% (0.90 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG2 LYS+ 74 15.14 +/- 0.55 0.000% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HG2 LYS+ 74 14.45 +/- 0.58 0.000% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HG2 LYS+ 74 14.01 +/- 0.79 0.000% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 74 - HG3 LYS+ 111 18.68 +/- 0.68 0.000% * 0.1061% (0.11 10.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG3 LYS+ 111 13.02 +/- 0.55 0.001% * 0.0104% (0.10 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HG3 LYS+ 111 12.50 +/- 0.20 0.001% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HG3 LYS+ 111 14.41 +/- 0.72 0.000% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% T QD2 LEU 71 - HG3 LYS+ 111 21.79 +/- 0.41 0.000% * 0.0729% (0.07 10.00 0.02 0.02) = 0.000% QD2 LEU 40 - HG3 LYS+ 111 16.10 +/- 0.46 0.000% * 0.0095% (0.10 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HG3 LYS+ 111 16.64 +/- 1.52 0.000% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG3 LYS+ 111 17.24 +/- 0.61 0.000% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.56 A violated in 0 structures by 0.00 A, kept. Peak 868 (1.64, 1.24, 25.23 ppm): 18 chemical-shift based assignments, quality = 0.937, support = 4.6, residual support = 187.3: * O T HD2 LYS+ 74 - HG2 LYS+ 74 2.81 +/- 0.19 54.404% * 89.4618% (1.00 10.00 4.54 177.84) = 93.075% kept O T HD3 LYS+ 111 - HG3 LYS+ 111 2.90 +/- 0.09 45.344% * 7.9861% (0.09 10.00 5.40 315.03) = 6.925% kept QB ALA 57 - HG2 LYS+ 74 7.55 +/- 0.99 0.214% * 0.0776% (0.87 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 74 13.15 +/- 0.90 0.006% * 0.5065% (0.57 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 LYS+ 74 16.12 +/- 0.86 0.002% * 0.5065% (0.57 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 74 11.28 +/- 0.74 0.014% * 0.0435% (0.49 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 LYS+ 74 20.11 +/- 0.93 0.000% * 0.7472% (0.84 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 74 20.15 +/- 2.94 0.001% * 0.3052% (0.34 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 111 17.32 +/- 1.01 0.001% * 0.0956% (0.11 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 111 12.13 +/- 0.44 0.009% * 0.0083% (0.09 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 74 18.68 +/- 0.71 0.001% * 0.0543% (0.61 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 111 20.21 +/- 0.68 0.000% * 0.0541% (0.06 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 111 14.04 +/- 0.43 0.004% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG2 LYS+ 74 22.27 +/- 0.77 0.000% * 0.0506% (0.57 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 LYS+ 111 25.87 +/- 1.61 0.000% * 0.0326% (0.04 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 111 27.88 +/- 0.94 0.000% * 0.0541% (0.06 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 111 19.98 +/- 0.28 0.000% * 0.0054% (0.06 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 111 22.10 +/- 1.13 0.000% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 869 (2.80, 1.24, 25.23 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.54, residual support = 177.8: * O T QE LYS+ 74 - HG2 LYS+ 74 2.62 +/- 0.61 99.506% * 99.6238% (1.00 10.00 4.54 177.84) = 100.000% kept QB CYS 50 - HG2 LYS+ 74 8.20 +/- 0.64 0.204% * 0.0994% (1.00 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HG2 LYS+ 74 8.28 +/- 0.60 0.174% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HG2 LYS+ 74 9.81 +/- 0.79 0.090% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% T QE LYS+ 74 - HG3 LYS+ 111 14.86 +/- 1.17 0.004% * 0.1065% (0.11 10.00 0.02 0.02) = 0.000% QB CYS 50 - HG3 LYS+ 111 12.88 +/- 1.50 0.018% * 0.0106% (0.11 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HG2 LYS+ 74 20.00 +/- 0.56 0.001% * 0.0761% (0.76 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HG3 LYS+ 111 19.88 +/- 0.91 0.001% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HG3 LYS+ 111 21.58 +/- 0.81 0.001% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HG3 LYS+ 111 27.78 +/- 0.90 0.000% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 870 (4.94, 0.98, 25.23 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 5.57, residual support = 177.8: * O T HA LYS+ 74 - HG3 LYS+ 74 3.61 +/- 0.13 99.891% * 99.8966% (0.80 10.00 5.57 177.84) = 100.000% kept HA THR 94 - HG3 LYS+ 74 12.29 +/- 0.49 0.067% * 0.0757% (0.61 1.00 0.02 0.02) = 0.000% HA MET 92 - HG3 LYS+ 74 13.40 +/- 0.59 0.041% * 0.0278% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 871 (1.48, 0.98, 25.23 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 5.27, residual support = 177.8: * O T HB2 LYS+ 74 - HG3 LYS+ 74 2.63 +/- 0.14 99.920% * 98.5261% (0.80 10.00 5.27 177.84) = 100.000% kept QG2 THR 26 - HG3 LYS+ 74 9.55 +/- 0.48 0.051% * 0.0647% (0.53 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HG3 LYS+ 74 15.79 +/- 1.10 0.003% * 0.8452% (0.69 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG3 LYS+ 74 11.89 +/- 1.00 0.013% * 0.0552% (0.45 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HG3 LYS+ 74 16.03 +/- 1.12 0.002% * 0.2155% (0.18 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HG3 LYS+ 74 17.11 +/- 0.77 0.001% * 0.1103% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 74 13.76 +/- 0.77 0.005% * 0.0215% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 74 18.22 +/- 0.62 0.001% * 0.0845% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 74 15.71 +/- 1.38 0.003% * 0.0307% (0.25 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HG3 LYS+ 74 19.86 +/- 1.06 0.001% * 0.0462% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 872 (1.24, 0.98, 25.23 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.54, residual support = 177.8: * O T HG2 LYS+ 74 - HG3 LYS+ 74 1.75 +/- 0.00 99.979% * 99.1206% (1.00 10.00 4.54 177.84) = 100.000% kept QG2 ILE 56 - HG3 LYS+ 74 7.74 +/- 0.62 0.016% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG3 LYS+ 74 10.12 +/- 0.44 0.003% * 0.0915% (0.92 1.00 0.02 8.34) = 0.000% QB ALA 91 - HG3 LYS+ 74 11.77 +/- 1.17 0.001% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG3 LYS+ 74 13.99 +/- 1.16 0.000% * 0.0989% (1.00 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HG3 LYS+ 74 18.68 +/- 0.68 0.000% * 0.3720% (0.38 10.00 0.02 0.02) = 0.000% QG2 THR 39 - HG3 LYS+ 74 15.44 +/- 1.41 0.000% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG3 LYS+ 74 15.32 +/- 0.79 0.000% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG3 LYS+ 74 20.32 +/- 1.03 0.000% * 0.0989% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG3 LYS+ 74 22.26 +/- 3.15 0.000% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.53 A violated in 0 structures by 0.00 A, kept. Peak 873 (0.98, 0.98, 25.23 ppm): 1 diagonal assignment: * HG3 LYS+ 74 - HG3 LYS+ 74 (1.00) kept Peak 874 (1.64, 0.98, 25.23 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 177.8: * O T HD2 LYS+ 74 - HG3 LYS+ 74 2.89 +/- 0.12 99.277% * 99.2156% (1.00 10.00 4.00 177.84) = 99.999% kept QB ALA 57 - HG3 LYS+ 74 7.11 +/- 0.96 0.677% * 0.0861% (0.87 1.00 0.02 0.02) = 0.001% QD LYS+ 65 - HG3 LYS+ 74 12.16 +/- 0.95 0.021% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 74 12.56 +/- 0.76 0.016% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 LYS+ 74 20.54 +/- 3.15 0.002% * 0.3384% (0.34 10.00 0.02 0.02) = 0.000% QD LYS+ 33 - HG3 LYS+ 74 16.13 +/- 0.84 0.004% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 74 19.18 +/- 0.64 0.001% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG3 LYS+ 74 21.01 +/- 0.92 0.001% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 74 22.19 +/- 0.78 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 875 (2.80, 0.98, 25.23 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 177.8: * O T QE LYS+ 74 - HG3 LYS+ 74 2.90 +/- 0.46 99.297% * 99.7560% (1.00 10.00 4.00 177.84) = 100.000% kept QB CYS 50 - HG3 LYS+ 74 8.42 +/- 1.01 0.318% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HG3 LYS+ 74 8.15 +/- 0.59 0.305% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HG3 LYS+ 74 10.24 +/- 0.73 0.079% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HG3 LYS+ 74 19.73 +/- 0.65 0.001% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 876 (4.94, 1.64, 30.09 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 5.57, residual support = 177.8: * T HA LYS+ 74 - HD2 LYS+ 74 2.58 +/- 0.66 99.953% * 99.6012% (0.80 10.00 5.57 177.84) = 100.000% kept HA THR 94 - HD2 LYS+ 74 10.88 +/- 0.88 0.031% * 0.0754% (0.61 1.00 0.02 0.02) = 0.000% T HA LYS+ 74 - QD LYS+ 38 18.02 +/- 2.76 0.004% * 0.2184% (0.18 10.00 0.02 0.02) = 0.000% HA MET 92 - HD2 LYS+ 74 13.26 +/- 0.99 0.011% * 0.0277% (0.22 1.00 0.02 0.02) = 0.000% HA THR 94 - QD LYS+ 38 20.98 +/- 1.58 0.001% * 0.0165% (0.13 1.00 0.02 0.02) = 0.000% T HA MET 92 - QD LYS+ 38 26.41 +/- 1.88 0.000% * 0.0607% (0.05 10.00 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 877 (1.48, 1.64, 30.09 ppm): 20 chemical-shift based assignments, quality = 0.801, support = 5.27, residual support = 177.8: * O T HB2 LYS+ 74 - HD2 LYS+ 74 2.41 +/- 0.41 99.224% * 98.0482% (0.80 10.00 5.27 177.84) = 100.000% kept HB3 LEU 40 - QD LYS+ 38 8.01 +/- 1.97 0.568% * 0.0241% (0.20 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HD2 LYS+ 74 10.68 +/- 1.28 0.017% * 0.5490% (0.45 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HD2 LYS+ 74 9.98 +/- 0.47 0.030% * 0.0644% (0.53 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HD2 LYS+ 74 17.48 +/- 1.14 0.001% * 0.4596% (0.38 10.00 0.02 0.02) = 0.000% HG LEU 67 - QD LYS+ 38 12.94 +/- 3.36 0.056% * 0.0067% (0.05 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HD2 LYS+ 74 14.79 +/- 0.85 0.003% * 0.1098% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 115 - HD2 LYS+ 74 14.13 +/- 1.16 0.004% * 0.0841% (0.69 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD LYS+ 38 18.50 +/- 3.21 0.001% * 0.2150% (0.18 10.00 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 38 9.50 +/- 1.60 0.063% * 0.0047% (0.04 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QD LYS+ 38 19.07 +/- 4.47 0.002% * 0.1204% (0.10 10.00 0.02 0.02) = 0.000% HB3 LEU 115 - HD2 LYS+ 74 11.99 +/- 0.80 0.011% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 38 17.53 +/- 2.17 0.002% * 0.1008% (0.08 10.00 0.02 0.02) = 0.000% HG LEU 67 - HD2 LYS+ 74 13.63 +/- 1.11 0.005% * 0.0305% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 120 - HD2 LYS+ 74 16.36 +/- 0.48 0.002% * 0.0841% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 40 - HD2 LYS+ 74 13.61 +/- 1.17 0.006% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 38 14.91 +/- 2.04 0.004% * 0.0141% (0.12 1.00 0.02 0.02) = 0.000% QB ALA 120 - QD LYS+ 38 16.81 +/- 1.45 0.001% * 0.0184% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 115 - QD LYS+ 38 23.01 +/- 2.78 0.000% * 0.0184% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 38 21.45 +/- 2.18 0.000% * 0.0047% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.20 A, kept. Peak 878 (1.24, 1.64, 30.09 ppm): 20 chemical-shift based assignments, quality = 0.826, support = 4.71, residual support = 184.3: * O T HG2 LYS+ 74 - HD2 LYS+ 74 2.81 +/- 0.19 22.751% * 90.7641% (1.00 10.00 4.54 177.84) = 81.203% kept O T HG3 LYS+ 38 - QD LYS+ 38 2.30 +/- 0.13 70.384% * 6.7893% (0.07 10.00 5.44 212.38) = 18.791% kept HG LEU 71 - QD LYS+ 38 9.71 +/- 4.06 6.461% * 0.0199% (0.22 1.00 0.02 0.02) = 0.005% T HG3 LYS+ 99 - QD LYS+ 38 7.35 +/- 0.73 0.086% * 0.1986% (0.22 10.00 0.02 0.02) = 0.001% QG2 ILE 56 - HD2 LYS+ 74 6.97 +/- 0.91 0.145% * 0.0180% (0.20 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HD2 LYS+ 74 9.46 +/- 0.85 0.019% * 0.0838% (0.92 1.00 0.02 8.34) = 0.000% QG2 THR 39 - QD LYS+ 38 6.80 +/- 0.67 0.130% * 0.0121% (0.13 1.00 0.02 28.77) = 0.000% HG LEU 71 - HD2 LYS+ 74 12.55 +/- 1.33 0.004% * 0.0906% (1.00 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 74 17.94 +/- 1.21 0.000% * 0.9056% (1.00 10.00 0.02 0.02) = 0.000% QB ALA 91 - HD2 LYS+ 74 12.00 +/- 0.93 0.004% * 0.0551% (0.61 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 38 14.61 +/- 4.03 0.010% * 0.0184% (0.20 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HD2 LYS+ 74 17.32 +/- 1.01 0.000% * 0.3406% (0.38 10.00 0.02 0.02) = 0.000% QG2 THR 39 - HD2 LYS+ 74 13.72 +/- 1.43 0.002% * 0.0551% (0.61 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HD2 LYS+ 74 20.41 +/- 3.14 0.000% * 0.3096% (0.34 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 38 20.15 +/- 2.94 0.000% * 0.1990% (0.22 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HD2 LYS+ 74 15.64 +/- 1.03 0.001% * 0.0407% (0.45 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 38 25.87 +/- 1.61 0.000% * 0.0747% (0.08 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - QD LYS+ 38 19.02 +/- 2.09 0.000% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 38 22.86 +/- 2.11 0.000% * 0.0121% (0.13 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 38 25.46 +/- 1.52 0.000% * 0.0089% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 879 (0.98, 1.64, 30.09 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 177.8: * O T HG3 LYS+ 74 - HD2 LYS+ 74 2.89 +/- 0.12 89.278% * 99.2094% (1.00 10.00 4.00 177.84) = 99.998% kept QD2 LEU 71 - QD LYS+ 38 9.00 +/- 3.33 8.651% * 0.0149% (0.15 1.00 0.02 0.02) = 0.001% HB VAL 75 - HD2 LYS+ 74 6.40 +/- 0.89 1.396% * 0.0306% (0.31 1.00 0.02 27.84) = 0.000% QD2 LEU 40 - QD LYS+ 38 7.84 +/- 0.99 0.313% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HD2 LYS+ 74 10.20 +/- 1.02 0.064% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HD2 LYS+ 74 10.06 +/- 0.79 0.058% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - QD LYS+ 38 10.73 +/- 2.50 0.129% * 0.0201% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HD2 LYS+ 74 11.55 +/- 0.86 0.026% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HD2 LYS+ 74 14.29 +/- 0.53 0.007% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HD2 LYS+ 74 12.22 +/- 0.57 0.017% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HD2 LYS+ 74 13.92 +/- 0.56 0.008% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QD LYS+ 38 11.90 +/- 0.78 0.022% * 0.0213% (0.21 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - QD LYS+ 38 11.74 +/- 0.98 0.025% * 0.0123% (0.12 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 74 - QD LYS+ 38 20.54 +/- 3.15 0.001% * 0.2176% (0.22 10.00 0.02 0.02) = 0.000% QG2 ILE 119 - QD LYS+ 38 15.95 +/- 2.23 0.005% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% HB VAL 75 - QD LYS+ 38 18.95 +/- 2.02 0.001% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 880 (1.64, 1.64, 30.09 ppm): 2 diagonal assignments: * HD2 LYS+ 74 - HD2 LYS+ 74 (1.00) kept QD LYS+ 38 - QD LYS+ 38 (0.07) kept Peak 881 (2.80, 1.64, 30.09 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 177.8: * O T QE LYS+ 74 - HD2 LYS+ 74 2.22 +/- 0.05 99.248% * 99.4851% (1.00 10.00 4.00 177.84) = 100.000% kept HB2 PHE 72 - HD2 LYS+ 74 6.20 +/- 0.96 0.329% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - QD LYS+ 38 10.03 +/- 3.28 0.382% * 0.0167% (0.17 1.00 0.02 0.02) = 0.000% QB CYS 50 - HD2 LYS+ 74 9.15 +/- 0.87 0.027% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% T QE LYS+ 74 - QD LYS+ 38 16.86 +/- 2.83 0.001% * 0.2182% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HD2 LYS+ 74 12.26 +/- 0.94 0.004% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - QD LYS+ 38 14.22 +/- 3.35 0.008% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HD2 LYS+ 74 17.86 +/- 0.93 0.000% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% QB CYS 50 - QD LYS+ 38 24.08 +/- 2.47 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - QD LYS+ 38 27.59 +/- 2.34 0.000% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 882 (4.94, 2.80, 41.81 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.93, residual support = 177.8: * T HA LYS+ 74 - QE LYS+ 74 2.74 +/- 0.54 99.873% * 99.8966% (0.80 10.00 4.93 177.84) = 100.000% kept HA THR 94 - QE LYS+ 74 9.17 +/- 1.29 0.097% * 0.0757% (0.61 1.00 0.02 0.02) = 0.000% HA MET 92 - QE LYS+ 74 11.32 +/- 1.55 0.030% * 0.0278% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 883 (1.48, 2.80, 41.81 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 4.62, residual support = 177.8: * T HB2 LYS+ 74 - QE LYS+ 74 2.97 +/- 0.63 99.368% * 99.4757% (0.80 10.00 4.62 177.84) = 100.000% kept QG2 THR 26 - QE LYS+ 74 9.33 +/- 0.46 0.178% * 0.0654% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QE LYS+ 74 9.55 +/- 1.62 0.175% * 0.0557% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 74 12.14 +/- 0.99 0.044% * 0.0853% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QE LYS+ 74 13.17 +/- 1.03 0.024% * 0.1114% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 74 10.19 +/- 0.71 0.118% * 0.0218% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 74 14.28 +/- 0.63 0.013% * 0.0853% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 74 12.09 +/- 1.38 0.032% * 0.0310% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 74 12.10 +/- 1.19 0.040% * 0.0218% (0.18 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QE LYS+ 74 15.19 +/- 0.96 0.009% * 0.0466% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 1 structures by 0.20 A, kept. Peak 884 (1.24, 2.80, 41.81 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.54, residual support = 177.8: * O T HG2 LYS+ 74 - QE LYS+ 74 2.62 +/- 0.61 98.321% * 99.1206% (1.00 10.00 4.54 177.84) = 99.999% kept QG2 ILE 56 - QE LYS+ 74 5.86 +/- 0.90 1.349% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 74 9.03 +/- 0.99 0.220% * 0.0915% (0.92 1.00 0.02 8.34) = 0.000% HG LEU 71 - QE LYS+ 74 11.57 +/- 1.13 0.029% * 0.0989% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 74 10.37 +/- 1.41 0.035% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% QG2 THR 39 - QE LYS+ 74 12.37 +/- 1.36 0.028% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QE LYS+ 74 14.86 +/- 1.17 0.004% * 0.3720% (0.38 10.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - QE LYS+ 74 15.97 +/- 1.36 0.004% * 0.0989% (1.00 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QE LYS+ 74 13.69 +/- 1.58 0.006% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QE LYS+ 74 18.39 +/- 2.86 0.003% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 885 (0.98, 2.80, 41.81 ppm): 8 chemical-shift based assignments, quality = 0.995, support = 3.98, residual support = 176.9: * O T HG3 LYS+ 74 - QE LYS+ 74 2.90 +/- 0.46 91.911% * 93.7768% (1.00 10.00 4.00 177.84) = 99.487% kept HB VAL 75 - QE LYS+ 74 5.66 +/- 1.22 7.653% * 5.8079% (0.31 1.00 4.01 27.84) = 0.513% QD1 LEU 67 - QE LYS+ 74 9.00 +/- 1.18 0.145% * 0.0866% (0.92 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - QE LYS+ 74 9.33 +/- 0.93 0.112% * 0.0644% (0.69 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - QE LYS+ 74 10.22 +/- 0.81 0.075% * 0.0841% (0.90 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QE LYS+ 74 12.48 +/- 0.76 0.023% * 0.0919% (0.98 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - QE LYS+ 74 10.62 +/- 0.88 0.055% * 0.0352% (0.38 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - QE LYS+ 74 12.22 +/- 0.74 0.027% * 0.0531% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.03 A, kept. Peak 886 (1.64, 2.80, 41.81 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 177.8: * O T HD2 LYS+ 74 - QE LYS+ 74 2.22 +/- 0.05 99.730% * 99.2156% (1.00 10.00 4.00 177.84) = 100.000% kept QB ALA 57 - QE LYS+ 74 6.23 +/- 0.63 0.243% * 0.0861% (0.87 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - QE LYS+ 74 10.15 +/- 1.52 0.016% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - QE LYS+ 74 16.86 +/- 2.83 0.001% * 0.3384% (0.34 10.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 74 11.81 +/- 1.11 0.006% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - QE LYS+ 74 14.09 +/- 1.09 0.002% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 74 14.55 +/- 0.70 0.001% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QE LYS+ 74 16.81 +/- 1.16 0.001% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 74 17.55 +/- 0.98 0.000% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 887 (2.80, 2.80, 41.81 ppm): 1 diagonal assignment: * QE LYS+ 74 - QE LYS+ 74 (1.00) kept Peak 888 (3.71, 3.71, 61.73 ppm): 1 diagonal assignment: * HA VAL 75 - HA VAL 75 (1.00) kept Peak 889 (1.00, 3.71, 61.73 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 83.3: * O T HB VAL 75 - HA VAL 75 3.00 +/- 0.03 97.647% * 99.3939% (1.00 10.00 3.44 83.34) = 99.999% kept HG3 LYS+ 74 - HA VAL 75 5.76 +/- 0.55 2.315% * 0.0307% (0.31 1.00 0.02 27.84) = 0.001% T QD1 ILE 119 - HA VAL 75 14.96 +/- 0.44 0.006% * 0.4086% (0.41 10.00 0.02 0.02) = 0.000% QD2 LEU 40 - HA VAL 75 13.57 +/- 0.61 0.012% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA VAL 75 13.93 +/- 1.11 0.011% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HA VAL 75 14.92 +/- 0.37 0.006% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HA VAL 75 18.59 +/- 0.27 0.002% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 890 (0.44, 3.71, 61.73 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.3: * O T QG1 VAL 75 - HA VAL 75 2.58 +/- 0.11 99.997% * 99.9055% (1.00 10.00 4.00 83.34) = 100.000% kept QD1 LEU 115 - HA VAL 75 14.61 +/- 0.46 0.003% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 891 (0.13, 3.71, 61.73 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.3: * O T QG2 VAL 75 - HA VAL 75 2.25 +/- 0.13 99.987% * 99.9036% (1.00 10.00 4.00 83.34) = 100.000% kept QG2 VAL 42 - HA VAL 75 10.37 +/- 1.18 0.013% * 0.0964% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 892 (3.71, 1.00, 35.37 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 83.3: * O T HA VAL 75 - HB VAL 75 3.00 +/- 0.03 99.969% * 99.7003% (1.00 10.00 3.44 83.34) = 100.000% kept HD3 PRO 58 - HB VAL 75 14.28 +/- 0.48 0.009% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% T HA ILE 119 - HB VAL 75 16.95 +/- 0.48 0.003% * 0.1746% (0.18 10.00 0.02 0.02) = 0.000% HA ALA 61 - HB VAL 75 13.12 +/- 0.52 0.015% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HB VAL 75 15.79 +/- 0.43 0.005% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 893 (1.00, 1.00, 35.37 ppm): 1 diagonal assignment: * HB VAL 75 - HB VAL 75 (1.00) kept Peak 894 (0.44, 1.00, 35.37 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 83.3: * O T QG1 VAL 75 - HB VAL 75 2.12 +/- 0.01 99.998% * 99.9055% (1.00 10.00 3.44 83.34) = 100.000% kept QD1 LEU 115 - HB VAL 75 13.20 +/- 0.44 0.002% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 895 (0.13, 1.00, 35.37 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 83.3: * O T QG2 VAL 75 - HB VAL 75 2.12 +/- 0.01 99.978% * 99.0442% (1.00 10.00 3.31 83.34) = 100.000% kept T QG2 VAL 42 - HB VAL 75 9.05 +/- 0.99 0.022% * 0.9558% (0.97 10.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 896 (3.71, 0.44, 21.81 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.3: * O T HA VAL 75 - QG1 VAL 75 2.58 +/- 0.11 99.976% * 99.6578% (1.00 10.00 4.00 83.34) = 100.000% kept T HA ALA 61 - QG1 VAL 75 12.72 +/- 0.46 0.008% * 0.2219% (0.22 10.00 0.02 0.02) = 0.000% HD3 PRO 58 - QG1 VAL 75 13.29 +/- 0.61 0.006% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QG1 VAL 75 12.68 +/- 0.63 0.008% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HA ILE 119 - QG1 VAL 75 16.01 +/- 0.50 0.002% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 897 (1.00, 0.44, 21.81 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 83.3: * O T HB VAL 75 - QG1 VAL 75 2.12 +/- 0.01 99.886% * 99.7607% (1.00 10.00 3.44 83.34) = 100.000% kept HG3 LYS+ 74 - QG1 VAL 75 6.81 +/- 0.47 0.100% * 0.0308% (0.31 1.00 0.02 27.84) = 0.000% QD2 LEU 40 - QG1 VAL 75 11.44 +/- 0.47 0.004% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QG1 VAL 75 11.45 +/- 0.35 0.004% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - QG1 VAL 75 12.48 +/- 0.59 0.003% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QG1 VAL 75 12.92 +/- 0.47 0.002% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - QG1 VAL 75 15.14 +/- 0.27 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 898 (0.44, 0.44, 21.81 ppm): 1 diagonal assignment: * QG1 VAL 75 - QG1 VAL 75 (1.00) kept Peak 899 (0.13, 0.44, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.3: * O T QG2 VAL 75 - QG1 VAL 75 2.04 +/- 0.04 99.985% * 99.9036% (1.00 10.00 4.00 83.34) = 100.000% kept QG2 VAL 42 - QG1 VAL 75 9.14 +/- 0.76 0.015% * 0.0964% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 900 (3.71, 0.13, 21.81 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.3: * O T HA VAL 75 - QG2 VAL 75 2.25 +/- 0.13 99.989% * 99.8572% (1.00 10.00 4.00 83.34) = 100.000% kept HD3 PRO 58 - QG2 VAL 75 13.47 +/- 0.40 0.002% * 0.0896% (0.90 1.00 0.02 0.02) = 0.000% HA ALA 61 - QG2 VAL 75 11.61 +/- 0.50 0.006% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA ILE 119 - QG2 VAL 75 15.02 +/- 0.45 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QG2 VAL 75 14.72 +/- 0.41 0.001% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 901 (1.00, 0.13, 21.81 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 83.3: * O T HB VAL 75 - QG2 VAL 75 2.12 +/- 0.01 99.814% * 99.7607% (1.00 10.00 3.31 83.34) = 100.000% kept HG3 LYS+ 74 - QG2 VAL 75 6.27 +/- 0.33 0.159% * 0.0308% (0.31 1.00 0.02 27.84) = 0.000% QD2 LEU 40 - QG2 VAL 75 9.90 +/- 0.68 0.011% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - QG2 VAL 75 10.93 +/- 0.80 0.006% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QG2 VAL 75 10.81 +/- 0.38 0.006% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QG2 VAL 75 12.37 +/- 0.47 0.003% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - QG2 VAL 75 13.78 +/- 0.41 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 902 (0.44, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.3: * O T QG1 VAL 75 - QG2 VAL 75 2.04 +/- 0.04 99.998% * 99.9055% (1.00 10.00 4.00 83.34) = 100.000% kept QD1 LEU 115 - QG2 VAL 75 12.36 +/- 0.33 0.002% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 903 (0.13, 0.13, 21.81 ppm): 1 diagonal assignment: * QG2 VAL 75 - QG2 VAL 75 (1.00) kept Peak 904 (5.02, 5.02, 52.40 ppm): 2 diagonal assignments: * HA ASP- 76 - HA ASP- 76 (1.00) kept HA LEU 67 - HA LEU 67 (0.04) kept Peak 905 (2.90, 5.02, 52.40 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 2.88, residual support = 36.2: * O T HB2 ASP- 76 - HA ASP- 76 2.96 +/- 0.11 95.802% * 99.1090% (1.00 10.00 2.88 36.16) = 99.998% kept HB2 ASP- 78 - HA ASP- 76 5.63 +/- 0.52 2.281% * 0.0720% (0.73 1.00 0.02 4.46) = 0.002% HB2 ASN 69 - HA LEU 67 6.43 +/- 0.89 1.493% * 0.0159% (0.16 1.00 0.02 3.04) = 0.000% T QE LYS+ 66 - HA LEU 67 7.51 +/- 0.41 0.408% * 0.0362% (0.04 10.00 0.02 9.77) = 0.000% T QE LYS+ 33 - HA LEU 67 14.94 +/- 2.01 0.009% * 0.0362% (0.04 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HA ASP- 76 19.08 +/- 1.13 0.001% * 0.2207% (0.22 10.00 0.02 0.02) = 0.000% T QE LYS+ 66 - HA ASP- 76 20.36 +/- 0.80 0.001% * 0.2207% (0.22 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA LEU 67 22.26 +/- 0.94 0.001% * 0.1626% (0.16 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - HA ASP- 76 16.27 +/- 0.29 0.004% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HA ASP- 76 24.09 +/- 0.37 0.000% * 0.0971% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LEU 67 26.41 +/- 0.74 0.000% * 0.0118% (0.12 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HA LEU 67 22.54 +/- 0.59 0.001% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 906 (2.24, 5.02, 52.40 ppm): 16 chemical-shift based assignments, quality = 0.867, support = 3.0, residual support = 36.2: * O T HB3 ASP- 76 - HA ASP- 76 2.73 +/- 0.18 99.845% * 99.2676% (0.87 10.00 3.00 36.16) = 100.000% kept HG3 MET 92 - HA ASP- 76 11.39 +/- 0.71 0.022% * 0.0993% (0.87 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA ASP- 76 9.39 +/- 0.64 0.076% * 0.0155% (0.14 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA ASP- 76 12.39 +/- 0.31 0.012% * 0.0390% (0.34 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASP- 76 16.56 +/- 0.41 0.002% * 0.0875% (0.76 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA LEU 67 11.52 +/- 0.68 0.021% * 0.0070% (0.06 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA LEU 67 13.41 +/- 0.78 0.009% * 0.0150% (0.13 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA LEU 67 13.98 +/- 0.72 0.006% * 0.0186% (0.16 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA ASP- 76 18.90 +/- 0.27 0.001% * 0.1134% (0.99 1.00 0.02 0.02) = 0.000% T HB3 ASP- 76 - HA LEU 67 22.05 +/- 1.03 0.000% * 0.1629% (0.14 10.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASP- 76 18.19 +/- 0.72 0.001% * 0.0430% (0.38 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA LEU 67 14.98 +/- 0.72 0.004% * 0.0064% (0.06 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA ASP- 76 25.44 +/- 0.66 0.000% * 0.0916% (0.80 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA LEU 67 20.58 +/- 0.75 0.001% * 0.0143% (0.13 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA LEU 67 25.72 +/- 0.86 0.000% * 0.0163% (0.14 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA LEU 67 27.00 +/- 0.64 0.000% * 0.0025% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.01 A, kept. Peak 907 (5.02, 2.90, 42.19 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.88, residual support = 36.2: * O T HA ASP- 76 - HB2 ASP- 76 2.96 +/- 0.11 99.564% * 99.3094% (1.00 10.00 2.88 36.16) = 100.000% kept T HA LEU 67 - QE LYS+ 66 7.51 +/- 0.41 0.423% * 0.0515% (0.05 10.00 0.02 9.77) = 0.000% T HA LEU 67 - QE LYS+ 33 14.94 +/- 2.01 0.010% * 0.0369% (0.04 10.00 0.02 0.02) = 0.000% T HA ASP- 76 - QE LYS+ 33 19.08 +/- 1.13 0.002% * 0.1481% (0.15 10.00 0.02 0.02) = 0.000% T HA ASP- 76 - QE LYS+ 66 20.36 +/- 0.80 0.001% * 0.2065% (0.21 10.00 0.02 0.02) = 0.000% T HA LEU 67 - HB2 ASP- 76 22.26 +/- 0.94 0.001% * 0.2476% (0.25 10.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 908 (2.90, 2.90, 42.19 ppm): 3 diagonal assignments: * HB2 ASP- 76 - HB2 ASP- 76 (1.00) kept QE LYS+ 66 - QE LYS+ 66 (0.05) kept QE LYS+ 33 - QE LYS+ 33 (0.03) kept Peak 909 (2.24, 2.90, 42.19 ppm): 24 chemical-shift based assignments, quality = 0.867, support = 2.88, residual support = 36.2: * O T HB3 ASP- 76 - HB2 ASP- 76 1.75 +/- 0.00 99.906% * 98.9845% (0.87 10.00 2.88 36.16) = 100.000% kept HB2 GLU- 29 - QE LYS+ 33 7.16 +/- 1.50 0.057% * 0.0130% (0.11 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - QE LYS+ 66 7.51 +/- 1.22 0.031% * 0.0089% (0.08 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB2 ASP- 76 13.72 +/- 1.09 0.000% * 0.0990% (0.87 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 ASP- 76 10.14 +/- 0.67 0.003% * 0.0154% (0.14 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 ASP- 76 15.45 +/- 0.62 0.000% * 0.0872% (0.76 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HB2 ASP- 76 14.25 +/- 0.43 0.000% * 0.0389% (0.34 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QE LYS+ 66 13.62 +/- 1.11 0.001% * 0.0235% (0.21 1.00 0.02 0.02) = 0.000% T HB3 ASP- 76 - QE LYS+ 33 18.76 +/- 1.45 0.000% * 0.1476% (0.13 10.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QE LYS+ 33 13.29 +/- 1.46 0.001% * 0.0136% (0.12 1.00 0.02 0.02) = 0.000% T HB3 ASP- 76 - QE LYS+ 66 21.48 +/- 0.99 0.000% * 0.2058% (0.18 10.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 ASP- 76 21.27 +/- 0.57 0.000% * 0.1131% (0.99 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 ASP- 76 20.47 +/- 1.01 0.000% * 0.0428% (0.38 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QE LYS+ 66 18.23 +/- 0.80 0.000% * 0.0190% (0.17 1.00 0.02 0.02) = 0.000% HB2 MET 96 - QE LYS+ 33 15.53 +/- 1.12 0.000% * 0.0058% (0.05 1.00 0.02 0.02) = 0.000% HB2 MET 96 - QE LYS+ 66 16.88 +/- 0.64 0.000% * 0.0081% (0.07 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 ASP- 76 26.54 +/- 1.03 0.000% * 0.0914% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QE LYS+ 33 20.81 +/- 1.19 0.000% * 0.0169% (0.15 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QE LYS+ 66 22.54 +/- 1.69 0.000% * 0.0206% (0.18 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QE LYS+ 66 24.23 +/- 0.72 0.000% * 0.0181% (0.16 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - QE LYS+ 33 22.25 +/- 2.01 0.000% * 0.0064% (0.06 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QE LYS+ 33 26.73 +/- 1.33 0.000% * 0.0148% (0.13 1.00 0.02 0.02) = 0.000% QG GLN 90 - QE LYS+ 66 24.83 +/- 0.80 0.000% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% QG GLN 90 - QE LYS+ 33 23.92 +/- 0.99 0.000% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 910 (5.02, 2.24, 42.19 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 3.0, residual support = 36.2: * O T HA ASP- 76 - HB3 ASP- 76 2.73 +/- 0.18 100.000% * 99.7513% (0.87 10.00 3.00 36.16) = 100.000% kept T HA LEU 67 - HB3 ASP- 76 22.05 +/- 1.03 0.000% * 0.2487% (0.22 10.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 911 (2.90, 2.24, 42.19 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 2.88, residual support = 36.2: * O T HB2 ASP- 76 - HB3 ASP- 76 1.75 +/- 0.00 99.767% * 99.3726% (0.87 10.00 2.88 36.16) = 100.000% kept HB2 ASP- 78 - HB3 ASP- 76 5.06 +/- 0.61 0.233% * 0.0722% (0.63 1.00 0.02 4.46) = 0.000% T QE LYS+ 33 - HB3 ASP- 76 18.76 +/- 1.45 0.000% * 0.2212% (0.19 10.00 0.02 0.02) = 0.000% T QE LYS+ 66 - HB3 ASP- 76 21.48 +/- 0.99 0.000% * 0.2212% (0.19 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - HB3 ASP- 76 15.94 +/- 0.51 0.000% * 0.0153% (0.13 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HB3 ASP- 76 24.69 +/- 0.90 0.000% * 0.0974% (0.85 1.00 0.02 0.02) = 0.000% Distance limit 2.43 A violated in 0 structures by 0.00 A, kept. Peak 912 (2.24, 2.24, 42.19 ppm): 1 diagonal assignment: * HB3 ASP- 76 - HB3 ASP- 76 (0.75) kept Peak 913 (3.58, 3.58, 65.17 ppm): 1 diagonal assignment: * HA THR 77 - HA THR 77 (1.00) kept Peak 914 (4.28, 3.58, 65.17 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 37.7: * O T HB THR 77 - HA THR 77 2.51 +/- 0.06 99.635% * 99.3000% (1.00 10.00 3.00 37.70) = 100.000% kept HA GLU- 79 - HA THR 77 6.86 +/- 0.23 0.255% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HA SER 85 - HA THR 77 8.73 +/- 0.33 0.058% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HA THR 77 10.05 +/- 0.37 0.026% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HA THR 77 10.68 +/- 0.30 0.017% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HA THR 77 14.00 +/- 0.95 0.004% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 57 - HA THR 77 13.71 +/- 0.81 0.004% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HA ILE 103 - HA THR 77 19.87 +/- 0.68 0.000% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HA THR 39 - HA THR 77 24.88 +/- 0.43 0.000% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HA THR 77 25.76 +/- 1.06 0.000% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HA MET 11 - HA THR 77 32.69 +/- 2.65 0.000% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 12 - HA THR 77 30.44 +/- 2.17 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 915 (1.30, 3.58, 65.17 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 37.7: * O T QG2 THR 77 - HA THR 77 2.42 +/- 0.09 99.914% * 99.7982% (1.00 10.00 3.00 37.70) = 100.000% kept QB ALA 88 - HA THR 77 8.36 +/- 0.30 0.062% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HA THR 77 9.97 +/- 0.69 0.024% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA THR 77 18.74 +/- 0.53 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA THR 77 26.54 +/- 1.10 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA THR 77 25.35 +/- 0.41 0.000% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 916 (3.58, 4.28, 68.30 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 37.7: * O T HA THR 77 - HB THR 77 2.51 +/- 0.06 99.963% * 99.9104% (1.00 10.00 3.00 37.70) = 100.000% kept HD2 PRO 93 - HB THR 77 9.72 +/- 0.52 0.033% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB2 TRP 27 - HB THR 77 13.83 +/- 0.51 0.004% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 917 (4.28, 4.28, 68.30 ppm): 1 diagonal assignment: * HB THR 77 - HB THR 77 (1.00) kept Peak 918 (1.30, 4.28, 68.30 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.79, residual support = 37.7: * O T QG2 THR 77 - HB THR 77 2.15 +/- 0.01 99.922% * 99.5496% (1.00 10.00 2.79 37.70) = 100.000% kept QB ALA 88 - HB THR 77 7.18 +/- 0.22 0.073% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% T QG2 THR 23 - HB THR 77 11.83 +/- 0.61 0.004% * 0.2768% (0.28 10.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB THR 77 17.90 +/- 0.39 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB THR 77 26.84 +/- 0.34 0.000% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB THR 77 28.50 +/- 1.14 0.000% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 919 (3.58, 1.30, 23.34 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 37.7: * O T HA THR 77 - QG2 THR 77 2.42 +/- 0.09 99.755% * 99.9104% (1.00 10.00 3.00 37.70) = 100.000% kept HD2 PRO 93 - QG2 THR 77 6.68 +/- 0.38 0.232% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB2 TRP 27 - QG2 THR 77 10.91 +/- 0.58 0.013% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 920 (4.28, 1.30, 23.34 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 2.79, residual support = 37.7: * O T HB THR 77 - QG2 THR 77 2.15 +/- 0.01 99.814% * 99.3000% (1.00 10.00 2.79 37.70) = 100.000% kept HA ASP- 44 - QG2 THR 77 7.20 +/- 0.12 0.071% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QG2 THR 77 7.57 +/- 0.22 0.054% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HA SER 85 - QG2 THR 77 8.69 +/- 0.28 0.024% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 THR 77 9.62 +/- 0.99 0.015% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG2 THR 77 10.38 +/- 0.38 0.008% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG2 THR 77 9.77 +/- 0.73 0.012% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG2 THR 77 15.82 +/- 0.37 0.001% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HA THR 39 - QG2 THR 77 20.60 +/- 0.33 0.000% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QG2 THR 77 21.79 +/- 0.85 0.000% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HA MET 11 - QG2 THR 77 27.95 +/- 2.01 0.000% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 12 - QG2 THR 77 25.96 +/- 1.63 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 921 (1.30, 1.30, 23.34 ppm): 1 diagonal assignment: * QG2 THR 77 - QG2 THR 77 (1.00) kept Peak 922 (4.83, 4.83, 56.44 ppm): 1 diagonal assignment: * HA ASP- 78 - HA ASP- 78 (1.00) kept Peak 923 (2.91, 4.83, 56.44 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 2.76, residual support = 35.9: * O T HB2 ASP- 78 - HA ASP- 78 2.76 +/- 0.16 98.172% * 99.6931% (1.00 10.00 2.76 35.90) = 99.999% kept HB2 ASP- 76 - HA ASP- 78 5.79 +/- 0.73 1.791% * 0.0724% (0.73 1.00 0.02 4.46) = 0.001% HB2 ASP- 86 - HA ASP- 78 10.71 +/- 0.63 0.035% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HA ASP- 78 18.36 +/- 0.58 0.001% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA ASP- 78 22.88 +/- 1.16 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASP- 78 22.11 +/- 0.87 0.000% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HA ASP- 78 30.10 +/- 0.49 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 924 (2.78, 4.83, 56.44 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 35.9: * O T HB3 ASP- 78 - HA ASP- 78 2.94 +/- 0.14 99.817% * 99.8720% (1.00 10.00 2.31 35.90) = 100.000% kept QB CYS 50 - HA ASP- 78 9.06 +/- 0.89 0.151% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% QE LYS+ 74 - HA ASP- 78 11.86 +/- 1.29 0.032% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HA ASP- 78 27.29 +/- 0.59 0.000% * 0.0411% (0.41 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HA ASP- 78 25.44 +/- 1.40 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 925 (4.83, 2.91, 41.22 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.76, residual support = 35.9: * O T HA ASP- 78 - HB2 ASP- 78 2.76 +/- 0.16 99.700% * 99.8154% (1.00 10.00 2.76 35.90) = 100.000% kept HA LEU 80 - HB2 ASP- 78 7.72 +/- 0.54 0.270% * 0.0486% (0.49 1.00 0.02 3.58) = 0.000% HA THR 23 - HB2 ASP- 78 11.71 +/- 0.87 0.022% * 0.0866% (0.87 1.00 0.02 0.02) = 0.000% HB THR 23 - HB2 ASP- 78 14.15 +/- 1.04 0.007% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HA ASP- 105 - HB2 ASP- 78 25.01 +/- 0.48 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 926 (2.91, 2.91, 41.22 ppm): 1 diagonal assignment: * HB2 ASP- 78 - HB2 ASP- 78 (1.00) kept Peak 927 (2.78, 2.91, 41.22 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.34, residual support = 35.9: * O T HB3 ASP- 78 - HB2 ASP- 78 1.75 +/- 0.00 99.970% * 99.8720% (1.00 10.00 2.34 35.90) = 100.000% kept QB CYS 50 - HB2 ASP- 78 7.32 +/- 1.19 0.028% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% QE LYS+ 74 - HB2 ASP- 78 10.85 +/- 1.28 0.003% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 ASP- 78 26.46 +/- 0.75 0.000% * 0.0411% (0.41 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 ASP- 78 24.93 +/- 1.67 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 928 (4.83, 2.78, 41.22 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 35.9: * O T HA ASP- 78 - HB3 ASP- 78 2.94 +/- 0.14 99.461% * 99.8154% (1.00 10.00 2.31 35.90) = 100.000% kept HA LEU 80 - HB3 ASP- 78 7.21 +/- 0.31 0.489% * 0.0486% (0.49 1.00 0.02 3.58) = 0.000% HA THR 23 - HB3 ASP- 78 11.16 +/- 0.73 0.038% * 0.0866% (0.87 1.00 0.02 0.02) = 0.000% HB THR 23 - HB3 ASP- 78 13.54 +/- 0.97 0.012% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HA ASP- 105 - HB3 ASP- 78 25.50 +/- 0.48 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 929 (2.91, 2.78, 41.22 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 2.34, residual support = 35.9: * O T HB2 ASP- 78 - HB3 ASP- 78 1.75 +/- 0.00 99.549% * 99.6931% (1.00 10.00 2.34 35.90) = 100.000% kept HB2 ASP- 76 - HB3 ASP- 78 4.62 +/- 0.70 0.450% * 0.0724% (0.73 1.00 0.02 4.46) = 0.000% HB2 ASP- 86 - HB3 ASP- 78 13.21 +/- 0.57 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HB3 ASP- 78 19.03 +/- 0.54 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HB3 ASP- 78 20.41 +/- 0.78 0.000% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 ASP- 78 22.52 +/- 1.17 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HB3 ASP- 78 29.24 +/- 0.73 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 930 (2.78, 2.78, 41.22 ppm): 1 diagonal assignment: * HB3 ASP- 78 - HB3 ASP- 78 (1.00) kept Peak 931 (4.27, 4.27, 58.55 ppm): 1 diagonal assignment: * HA GLU- 79 - HA GLU- 79 (1.00) kept Peak 932 (2.31, 4.27, 58.55 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.15, residual support = 53.5: * O T HB2 GLU- 79 - HA GLU- 79 2.70 +/- 0.20 99.988% * 98.4729% (1.00 10.00 4.15 53.46) = 100.000% kept HG2 MET 92 - HA GLU- 79 15.06 +/- 1.75 0.005% * 0.0950% (0.97 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA GLU- 79 15.05 +/- 0.89 0.004% * 0.0597% (0.61 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 79 16.40 +/- 0.82 0.002% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HA GLU- 79 27.11 +/- 1.16 0.000% * 0.9503% (0.97 10.00 0.02 0.02) = 0.000% QG GLU- 114 - HA GLU- 79 21.22 +/- 0.93 0.000% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% T QB MET 11 - HA GLU- 79 27.54 +/- 2.61 0.000% * 0.2455% (0.25 10.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 933 (2.38, 4.27, 58.55 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.5, residual support = 53.5: * O T QG GLU- 79 - HA GLU- 79 2.62 +/- 0.22 99.998% * 99.7507% (1.00 10.00 3.50 53.46) = 100.000% kept QG GLN 32 - HA GLU- 79 19.85 +/- 1.58 0.001% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA GLU- 79 20.34 +/- 0.55 0.001% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HA GLU- 79 22.95 +/- 0.96 0.000% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA GLU- 79 27.17 +/- 0.68 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HA GLU- 79 28.90 +/- 1.32 0.000% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 934 (4.27, 2.31, 31.53 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.15, residual support = 53.5: * O T HA GLU- 79 - HB2 GLU- 79 2.70 +/- 0.20 99.735% * 99.4064% (1.00 10.00 4.15 53.46) = 100.000% kept HB THR 77 - HB2 GLU- 79 7.72 +/- 0.58 0.224% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLU- 79 11.68 +/- 0.98 0.019% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 79 12.64 +/- 0.61 0.011% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLU- 79 13.38 +/- 0.68 0.008% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLU- 79 15.63 +/- 0.64 0.003% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLU- 79 21.95 +/- 1.41 0.000% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 GLU- 79 24.40 +/- 0.94 0.000% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HA MET 11 - HB2 GLU- 79 28.92 +/- 2.75 0.000% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 935 (2.31, 2.31, 31.53 ppm): 1 diagonal assignment: * HB2 GLU- 79 - HB2 GLU- 79 (1.00) kept Peak 936 (2.38, 2.31, 31.53 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 53.5: * O T QG GLU- 79 - HB2 GLU- 79 2.38 +/- 0.10 99.999% * 99.7507% (1.00 10.00 3.30 53.46) = 100.000% kept QG GLN 32 - HB2 GLU- 79 18.57 +/- 1.62 0.001% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 107 - HB2 GLU- 79 17.95 +/- 0.70 0.001% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HB2 GLU- 79 20.45 +/- 1.12 0.000% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HB2 GLU- 79 24.88 +/- 0.73 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HB2 GLU- 79 26.64 +/- 1.37 0.000% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.02 A, kept. Peak 937 (4.27, 2.38, 37.37 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.5, residual support = 53.5: * O T HA GLU- 79 - QG GLU- 79 2.62 +/- 0.22 99.857% * 99.4064% (1.00 10.00 3.50 53.46) = 100.000% kept HB THR 77 - QG GLU- 79 8.63 +/- 0.48 0.099% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QG GLU- 79 11.50 +/- 1.09 0.020% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 79 12.02 +/- 0.33 0.012% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG GLU- 79 13.25 +/- 1.04 0.008% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG GLU- 79 15.79 +/- 0.87 0.003% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 79 20.10 +/- 1.55 0.001% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HA THR 39 - QG GLU- 79 21.53 +/- 1.21 0.000% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HA MET 11 - QG GLU- 79 24.60 +/- 2.64 0.000% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 938 (2.31, 2.38, 37.37 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 53.5: * O T HB2 GLU- 79 - QG GLU- 79 2.38 +/- 0.10 99.987% * 99.5443% (1.00 10.00 3.30 53.46) = 100.000% kept HG3 GLU- 25 - QG GLU- 79 11.93 +/- 1.18 0.008% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HG2 MET 92 - QG GLU- 79 14.36 +/- 1.75 0.003% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - QG GLU- 79 15.47 +/- 1.02 0.001% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% QG GLU- 114 - QG GLU- 79 18.45 +/- 1.08 0.000% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QG GLU- 79 21.75 +/- 1.31 0.000% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% QB MET 11 - QG GLU- 79 22.43 +/- 2.31 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.02 A, kept. Peak 939 (2.38, 2.38, 37.37 ppm): 1 diagonal assignment: * QG GLU- 79 - QG GLU- 79 (1.00) kept Peak 940 (4.81, 4.81, 52.21 ppm): 1 diagonal assignment: * HA LEU 80 - HA LEU 80 (1.00) kept Peak 942 (0.56, 4.81, 52.21 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 5.34, residual support = 73.7: * T QD1 LEU 80 - HA LEU 80 2.08 +/- 0.25 99.989% * 98.6414% (0.65 10.00 5.34 73.72) = 100.000% kept T QD2 LEU 98 - HA LEU 80 15.62 +/- 0.70 0.001% * 0.9864% (0.65 10.00 0.02 0.02) = 0.000% QD1 LEU 73 - HA LEU 80 10.72 +/- 0.47 0.009% * 0.0520% (0.34 1.00 0.02 0.02) = 0.000% QG2 VAL 41 - HA LEU 80 14.62 +/- 0.50 0.001% * 0.1274% (0.84 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HA LEU 80 19.21 +/- 0.61 0.000% * 0.1408% (0.92 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HA LEU 80 17.47 +/- 0.52 0.000% * 0.0520% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 943 (4.81, 1.41, 40.36 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.81, residual support = 73.7: * O HA LEU 80 - HB2 LEU 80 2.94 +/- 0.04 96.029% * 98.7607% (1.00 4.81 73.72) = 99.987% kept HA THR 23 - HB2 LEU 80 5.43 +/- 0.38 2.705% * 0.3289% (0.80 0.02 7.25) = 0.009% HA ASP- 78 - HB2 LEU 80 6.32 +/- 0.24 1.004% * 0.2000% (0.49 0.02 3.58) = 0.002% HB THR 23 - HB2 LEU 80 7.97 +/- 0.45 0.261% * 0.3964% (0.97 0.02 7.25) = 0.001% HA ASP- 105 - HB2 LEU 80 22.23 +/- 0.66 0.001% * 0.3139% (0.76 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 944 (1.41, 1.41, 40.36 ppm): 1 diagonal assignment: * HB2 LEU 80 - HB2 LEU 80 (1.00) kept Peak 945 (0.56, 1.41, 40.36 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 5.26, residual support = 73.7: * O T QD1 LEU 80 - HB2 LEU 80 2.89 +/- 0.35 99.840% * 97.5236% (0.65 10.00 5.26 73.72) = 100.000% kept T QG2 VAL 41 - HB2 LEU 80 12.80 +/- 0.64 0.017% * 1.2592% (0.84 10.00 0.02 0.02) = 0.000% T QD2 LEU 98 - HB2 LEU 80 13.50 +/- 0.62 0.012% * 0.9752% (0.65 10.00 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 LEU 80 9.10 +/- 0.35 0.123% * 0.0514% (0.34 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 LEU 80 17.12 +/- 0.71 0.003% * 0.1392% (0.92 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HB2 LEU 80 15.34 +/- 0.64 0.006% * 0.0514% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.14 A, kept. Peak 946 (4.81, 0.56, 25.66 ppm): 10 chemical-shift based assignments, quality = 0.641, support = 5.18, residual support = 70.8: * T HA LEU 80 - QD1 LEU 80 2.08 +/- 0.25 59.151% * 92.8706% (0.65 10.00 5.34 73.72) = 95.678% kept HA THR 23 - QD1 LEU 80 2.25 +/- 0.38 39.808% * 6.2306% (0.52 1.00 1.68 7.25) = 4.320% kept HB THR 23 - QD1 LEU 80 4.25 +/- 0.52 0.940% * 0.0896% (0.62 1.00 0.02 7.25) = 0.001% HA ASP- 78 - QD1 LEU 80 6.78 +/- 0.43 0.083% * 0.0452% (0.31 1.00 0.02 3.58) = 0.000% HA ASP- 105 - QD2 LEU 98 8.60 +/- 0.41 0.016% * 0.0407% (0.28 1.00 0.02 4.43) = 0.000% T HA LEU 80 - QD2 LEU 98 15.62 +/- 0.70 0.000% * 0.5323% (0.37 10.00 0.02 0.02) = 0.000% HA THR 23 - QD2 LEU 98 13.87 +/- 0.62 0.001% * 0.0426% (0.30 1.00 0.02 0.02) = 0.000% HB THR 23 - QD2 LEU 98 14.53 +/- 0.68 0.001% * 0.0514% (0.36 1.00 0.02 0.02) = 0.000% HA ASP- 105 - QD1 LEU 80 20.35 +/- 1.00 0.000% * 0.0710% (0.49 1.00 0.02 0.02) = 0.000% HA ASP- 78 - QD2 LEU 98 17.54 +/- 0.49 0.000% * 0.0259% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 948 (0.56, 0.56, 25.66 ppm): 2 diagonal assignments: * QD1 LEU 80 - QD1 LEU 80 (0.42) kept QD2 LEU 98 - QD2 LEU 98 (0.24) kept Peak 949 (4.10, 4.10, 60.05 ppm): 1 diagonal assignment: * HA LYS+ 81 - HA LYS+ 81 (1.00) kept Peak 950 (1.87, 4.10, 60.05 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 106.5: * O T QB LYS+ 81 - HA LYS+ 81 2.50 +/- 0.05 99.966% * 97.5498% (1.00 10.00 4.97 106.47) = 100.000% kept HB3 GLN 90 - HA LYS+ 81 10.04 +/- 0.46 0.025% * 0.0967% (0.99 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HA LYS+ 81 19.03 +/- 1.38 0.001% * 0.8462% (0.87 10.00 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 81 13.91 +/- 2.21 0.005% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LYS+ 81 18.40 +/- 0.90 0.001% * 0.1505% (0.15 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA LYS+ 81 19.19 +/- 0.79 0.001% * 0.0973% (1.00 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 81 19.58 +/- 0.62 0.000% * 0.0708% (0.73 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA LYS+ 81 21.71 +/- 0.67 0.000% * 0.0941% (0.97 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA LYS+ 81 18.68 +/- 0.71 0.001% * 0.0366% (0.38 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HA LYS+ 81 32.04 +/- 0.48 0.000% * 0.7811% (0.80 10.00 0.02 0.02) = 0.000% HB ILE 103 - HA LYS+ 81 24.96 +/- 1.16 0.000% * 0.0815% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LYS+ 81 26.44 +/- 0.60 0.000% * 0.0875% (0.90 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LYS+ 81 30.33 +/- 1.54 0.000% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA LYS+ 81 25.09 +/- 0.65 0.000% * 0.0132% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA LYS+ 81 32.18 +/- 0.72 0.000% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 951 (1.56, 4.10, 60.05 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.21, residual support = 106.5: * O T QG LYS+ 81 - HA LYS+ 81 2.12 +/- 0.23 99.999% * 98.1658% (1.00 10.00 5.21 106.47) = 100.000% kept T HG2 LYS+ 106 - HA LYS+ 81 22.51 +/- 1.66 0.000% * 0.9730% (0.99 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - HA LYS+ 81 23.90 +/- 0.76 0.000% * 0.8199% (0.84 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LYS+ 81 15.33 +/- 1.11 0.001% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 81 24.07 +/- 0.61 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 952 (1.77, 4.10, 60.05 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 106.5: * T QD LYS+ 81 - HA LYS+ 81 3.36 +/- 0.55 99.988% * 99.7569% (1.00 10.00 3.44 106.47) = 100.000% kept HB VAL 43 - HA LYS+ 81 16.36 +/- 0.70 0.010% * 0.0989% (0.99 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 81 23.99 +/- 0.76 0.001% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HA LYS+ 81 28.62 +/- 0.78 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 953 (3.11, 4.10, 60.05 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 106.5: * T QE LYS+ 81 - HA LYS+ 81 3.06 +/- 0.52 99.979% * 99.9825% (1.00 10.00 3.44 106.47) = 100.000% kept HB3 TRP 49 - HA LYS+ 81 13.29 +/- 1.37 0.021% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 954 (4.10, 1.87, 32.96 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 106.5: * O T HA LYS+ 81 - QB LYS+ 81 2.50 +/- 0.05 99.847% * 98.7606% (1.00 10.00 4.97 106.47) = 100.000% kept T HA ARG+ 54 - HB3 PRO 52 7.54 +/- 0.29 0.137% * 0.0733% (0.07 10.00 0.02 0.02) = 0.000% T HA ARG+ 54 - QB LYS+ 81 18.80 +/- 0.94 0.001% * 0.6389% (0.65 10.00 0.02 0.02) = 0.000% T HA LEU 115 - HB3 PRO 52 11.52 +/- 1.20 0.013% * 0.0175% (0.02 10.00 0.02 0.02) = 0.000% T HA LYS+ 81 - HB3 PRO 52 18.40 +/- 0.90 0.001% * 0.1133% (0.11 10.00 0.02 0.02) = 0.000% HA ASN 28 - QB LYS+ 81 16.24 +/- 0.55 0.001% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% T HA LEU 115 - QB LYS+ 81 24.04 +/- 0.41 0.000% * 0.1524% (0.15 10.00 0.02 0.02) = 0.000% HA GLU- 36 - QB LYS+ 81 27.07 +/- 0.52 0.000% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% T HA LYS+ 66 - HB3 PRO 52 22.09 +/- 1.15 0.000% * 0.0175% (0.02 10.00 0.02 0.02) = 0.000% HA ALA 124 - QB LYS+ 81 35.00 +/- 0.58 0.000% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB3 PRO 52 25.87 +/- 1.36 0.000% * 0.0087% (0.09 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QB LYS+ 81 28.52 +/- 0.44 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB3 PRO 52 33.33 +/- 1.08 0.000% * 0.0111% (0.11 1.00 0.02 0.02) = 0.000% HA ASN 28 - HB3 PRO 52 25.31 +/- 0.97 0.000% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 955 (1.87, 1.87, 32.96 ppm): 2 diagonal assignments: * QB LYS+ 81 - QB LYS+ 81 (1.00) kept HB3 PRO 52 - HB3 PRO 52 (0.02) kept Peak 956 (1.56, 1.87, 32.96 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.24, residual support = 106.5: * O T QG LYS+ 81 - QB LYS+ 81 2.08 +/- 0.02 99.984% * 97.8497% (1.00 10.00 5.24 106.47) = 100.000% kept T HG2 LYS+ 106 - QB LYS+ 81 22.21 +/- 1.51 0.000% * 0.9698% (0.99 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QB LYS+ 81 21.91 +/- 0.81 0.000% * 0.8173% (0.84 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 106 - HB3 PRO 52 16.38 +/- 0.66 0.000% * 0.1113% (0.11 10.00 0.02 0.02) = 0.000% T QG LYS+ 81 - HB3 PRO 52 16.93 +/- 0.69 0.000% * 0.1122% (0.11 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB3 PRO 52 9.59 +/- 0.96 0.012% * 0.0022% (0.02 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 81 15.24 +/- 0.97 0.001% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB3 PRO 52 12.54 +/- 1.03 0.002% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - HB3 PRO 52 28.38 +/- 1.25 0.000% * 0.0938% (0.10 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 81 23.77 +/- 0.51 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 957 (1.77, 1.87, 32.96 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 106.5: * O T QD LYS+ 81 - QB LYS+ 81 2.08 +/- 0.13 99.999% * 99.6151% (1.00 10.00 3.74 106.47) = 100.000% kept HB VAL 43 - QB LYS+ 81 16.41 +/- 0.58 0.000% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% T QD LYS+ 81 - HB3 PRO 52 17.97 +/- 0.91 0.000% * 0.1143% (0.11 10.00 0.02 0.02) = 0.000% HB VAL 43 - HB3 PRO 52 16.29 +/- 0.68 0.001% * 0.0113% (0.11 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QB LYS+ 81 22.25 +/- 0.80 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QB LYS+ 81 27.21 +/- 0.70 0.000% * 0.0994% (1.00 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB3 PRO 52 24.64 +/- 1.15 0.000% * 0.0114% (0.11 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HB3 PRO 52 22.54 +/- 1.22 0.000% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 958 (3.11, 1.87, 32.96 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 106.5: * QE LYS+ 81 - QB LYS+ 81 3.04 +/- 0.37 99.895% * 99.8347% (1.00 3.74 106.47) = 100.000% kept HB3 TRP 49 - QB LYS+ 81 13.24 +/- 1.38 0.020% * 0.0934% (0.18 0.02 0.02) = 0.000% HB3 TRP 49 - HB3 PRO 52 10.96 +/- 1.13 0.079% * 0.0107% (0.02 0.02 0.02) = 0.000% QE LYS+ 81 - HB3 PRO 52 16.62 +/- 1.02 0.006% * 0.0612% (0.11 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 959 (4.10, 1.56, 25.02 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 5.21, residual support = 106.5: * O T HA LYS+ 81 - QG LYS+ 81 2.12 +/- 0.23 99.912% * 98.8267% (1.00 10.00 5.21 106.47) = 100.000% kept HA GLU- 36 - HG2 LYS+ 33 8.59 +/- 0.65 0.054% * 0.0464% (0.47 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG2 LYS+ 33 9.11 +/- 0.47 0.020% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% HA LEU 115 - HG2 LYS+ 106 10.13 +/- 0.74 0.010% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QG LYS+ 81 17.04 +/- 0.92 0.000% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% T HA LYS+ 81 - HG2 LYS+ 33 23.90 +/- 0.76 0.000% * 0.4732% (0.48 10.00 0.02 0.02) = 0.000% T HA LYS+ 81 - HG2 LYS+ 106 22.51 +/- 1.66 0.000% * 0.2174% (0.22 10.00 0.02 0.02) = 0.000% HA ASN 28 - QG LYS+ 81 16.96 +/- 0.73 0.001% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG2 LYS+ 106 18.31 +/- 1.01 0.000% * 0.0166% (0.17 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HG2 LYS+ 106 19.65 +/- 1.08 0.000% * 0.0141% (0.14 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QG LYS+ 81 27.61 +/- 0.67 0.000% * 0.0969% (0.98 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG2 LYS+ 106 21.95 +/- 1.30 0.000% * 0.0213% (0.22 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG2 LYS+ 106 17.68 +/- 1.95 0.000% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HG2 LYS+ 33 18.68 +/- 1.64 0.000% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG2 LYS+ 33 26.12 +/- 1.90 0.000% * 0.0362% (0.37 1.00 0.02 0.02) = 0.000% HA LEU 115 - QG LYS+ 81 22.92 +/- 0.48 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HG2 LYS+ 33 26.11 +/- 1.15 0.000% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HG2 LYS+ 106 18.99 +/- 1.00 0.000% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HA ALA 124 - QG LYS+ 81 34.17 +/- 0.54 0.000% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HA LEU 115 - HG2 LYS+ 33 23.63 +/- 1.34 0.000% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QG LYS+ 81 27.61 +/- 0.45 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 960 (1.87, 1.56, 25.02 ppm): 45 chemical-shift based assignments, quality = 0.828, support = 5.34, residual support = 119.4: * O T QB LYS+ 81 - QG LYS+ 81 2.08 +/- 0.02 47.205% * 57.8388% (1.00 10.00 5.24 106.47) = 71.275% kept O T QB LYS+ 33 - HG2 LYS+ 33 2.24 +/- 0.08 30.931% * 26.7248% (0.46 10.00 5.67 157.13) = 21.579% kept O T QB LYS+ 106 - HG2 LYS+ 106 2.38 +/- 0.13 21.554% * 12.6979% (0.22 10.00 5.36 134.24) = 7.145% kept HB3 GLN 30 - HG2 LYS+ 33 5.70 +/- 0.71 0.142% * 0.0104% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 106 6.19 +/- 0.47 0.077% * 0.0114% (0.20 1.00 0.02 20.18) = 0.000% HB ILE 103 - HG2 LYS+ 106 6.23 +/- 0.57 0.077% * 0.0106% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG LYS+ 81 9.69 +/- 0.70 0.005% * 0.0573% (0.99 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 33 11.25 +/- 1.75 0.004% * 0.0157% (0.27 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - QG LYS+ 81 18.60 +/- 0.61 0.000% * 0.5771% (1.00 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - QG LYS+ 81 20.23 +/- 0.80 0.000% * 0.5582% (0.97 10.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HG2 LYS+ 33 18.86 +/- 1.15 0.000% * 0.2763% (0.48 10.00 0.02 0.02) = 0.000% T HB3 PRO 52 - QG LYS+ 81 16.93 +/- 0.69 0.000% * 0.0892% (0.15 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG2 LYS+ 106 18.28 +/- 1.60 0.000% * 0.1228% (0.21 10.00 0.02 0.02) = 0.000% HB2 MET 92 - QG LYS+ 81 13.62 +/- 1.78 0.001% * 0.0144% (0.25 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG LYS+ 81 16.74 +/- 1.34 0.000% * 0.0502% (0.87 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 33 21.91 +/- 0.81 0.000% * 0.2769% (0.48 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 33 15.82 +/- 1.56 0.000% * 0.0222% (0.38 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 106 13.95 +/- 0.91 0.001% * 0.0092% (0.16 1.00 0.02 0.02) = 0.000% HB ILE 56 - QG LYS+ 81 18.10 +/- 0.69 0.000% * 0.0420% (0.73 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 106 22.21 +/- 1.51 0.000% * 0.1273% (0.22 10.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HG2 LYS+ 106 16.38 +/- 0.66 0.000% * 0.0196% (0.03 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG LYS+ 81 17.67 +/- 0.86 0.000% * 0.0217% (0.38 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 106 13.26 +/- 0.70 0.001% * 0.0032% (0.05 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 33 19.23 +/- 1.42 0.000% * 0.0231% (0.40 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 33 20.29 +/- 1.43 0.000% * 0.0248% (0.43 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG LYS+ 81 24.13 +/- 0.97 0.000% * 0.0483% (0.84 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 106 18.16 +/- 0.89 0.000% * 0.0072% (0.12 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG LYS+ 81 25.07 +/- 0.46 0.000% * 0.0519% (0.90 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 106 20.07 +/- 0.90 0.000% * 0.0126% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 106 17.74 +/- 1.76 0.000% * 0.0048% (0.08 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 106 20.81 +/- 1.91 0.000% * 0.0102% (0.18 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 106 21.33 +/- 1.11 0.000% * 0.0110% (0.19 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 LYS+ 106 16.47 +/- 1.09 0.000% * 0.0020% (0.03 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 33 25.01 +/- 1.19 0.000% * 0.0201% (0.35 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HG2 LYS+ 33 28.38 +/- 1.25 0.000% * 0.0427% (0.07 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG LYS+ 81 29.29 +/- 0.46 0.000% * 0.0463% (0.80 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG LYS+ 81 28.40 +/- 1.48 0.000% * 0.0327% (0.57 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG LYS+ 81 22.61 +/- 0.69 0.000% * 0.0078% (0.14 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 33 27.63 +/- 1.51 0.000% * 0.0240% (0.42 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 33 29.07 +/- 0.66 0.000% * 0.0274% (0.47 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 106 18.88 +/- 0.96 0.000% * 0.0017% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 LYS+ 33 22.82 +/- 1.75 0.000% * 0.0043% (0.07 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 33 26.02 +/- 2.12 0.000% * 0.0069% (0.12 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 33 24.84 +/- 1.30 0.000% * 0.0037% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 123 - QG LYS+ 81 29.59 +/- 0.55 0.000% * 0.0089% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.00 A, kept. Peak 961 (1.56, 1.56, 25.02 ppm): 3 diagonal assignments: * QG LYS+ 81 - QG LYS+ 81 (1.00) kept HG2 LYS+ 33 - HG2 LYS+ 33 (0.40) kept HG2 LYS+ 106 - HG2 LYS+ 106 (0.22) kept Peak 962 (1.77, 1.56, 25.02 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.07, residual support = 106.5: * O T QD LYS+ 81 - QG LYS+ 81 2.07 +/- 0.01 99.954% * 98.8994% (1.00 10.00 4.07 106.47) = 100.000% kept HB VAL 43 - HG2 LYS+ 106 8.81 +/- 1.69 0.037% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HG2 LYS+ 106 11.13 +/- 0.81 0.005% * 0.0217% (0.22 1.00 0.02 0.02) = 0.000% HB VAL 43 - HG2 LYS+ 33 14.11 +/- 1.04 0.001% * 0.0469% (0.47 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG2 LYS+ 33 13.23 +/- 1.71 0.002% * 0.0212% (0.21 1.00 0.02 0.02) = 0.000% HB VAL 43 - QG LYS+ 81 16.13 +/- 0.55 0.000% * 0.0980% (0.99 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HG2 LYS+ 33 15.60 +/- 1.71 0.001% * 0.0472% (0.48 1.00 0.02 0.02) = 0.000% T QD LYS+ 81 - HG2 LYS+ 33 23.84 +/- 1.08 0.000% * 0.4735% (0.48 10.00 0.02 0.02) = 0.000% T QD LYS+ 81 - HG2 LYS+ 106 23.08 +/- 1.63 0.000% * 0.2176% (0.22 10.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG LYS+ 81 21.51 +/- 0.71 0.000% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QG LYS+ 81 27.05 +/- 0.66 0.000% * 0.0987% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG2 LYS+ 106 22.13 +/- 1.46 0.000% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 963 (3.11, 1.56, 25.02 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.07, residual support = 106.5: * O QE LYS+ 81 - QG LYS+ 81 2.12 +/- 0.10 99.993% * 99.5129% (1.00 4.07 106.47) = 100.000% kept HB3 TRP 49 - QG LYS+ 81 11.23 +/- 1.48 0.007% * 0.0856% (0.18 0.02 0.02) = 0.000% QE LYS+ 81 - HG2 LYS+ 33 23.94 +/- 0.84 0.000% * 0.2341% (0.48 0.02 0.02) = 0.000% QE LYS+ 81 - HG2 LYS+ 106 22.13 +/- 1.70 0.000% * 0.1076% (0.22 0.02 0.02) = 0.000% HB3 TRP 49 - HG2 LYS+ 106 24.19 +/- 0.97 0.000% * 0.0188% (0.04 0.02 0.02) = 0.000% HB3 TRP 49 - HG2 LYS+ 33 30.41 +/- 1.03 0.000% * 0.0410% (0.08 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 964 (4.10, 1.77, 29.62 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 106.5: * T HA LYS+ 81 - QD LYS+ 81 3.36 +/- 0.55 99.988% * 99.7133% (1.00 10.00 3.44 106.47) = 100.000% kept HA ARG+ 54 - QD LYS+ 81 18.34 +/- 1.03 0.005% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA ASN 28 - QD LYS+ 81 18.34 +/- 0.77 0.005% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QD LYS+ 81 29.10 +/- 0.78 0.000% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% HA LEU 115 - QD LYS+ 81 24.37 +/- 0.72 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 124 - QD LYS+ 81 35.78 +/- 0.82 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QD LYS+ 81 29.36 +/- 0.86 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 965 (1.87, 1.77, 29.62 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 106.5: * O T QB LYS+ 81 - QD LYS+ 81 2.08 +/- 0.13 99.986% * 98.9997% (1.00 10.00 3.74 106.47) = 100.000% kept HB3 GLN 90 - QD LYS+ 81 10.03 +/- 0.84 0.011% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - QD LYS+ 81 17.97 +/- 0.91 0.000% * 0.1528% (0.15 10.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 81 14.58 +/- 1.78 0.001% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 81 17.92 +/- 1.38 0.000% * 0.0859% (0.87 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 81 19.75 +/- 0.88 0.000% * 0.0988% (1.00 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 81 19.43 +/- 0.89 0.000% * 0.0719% (0.73 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 81 21.67 +/- 0.92 0.000% * 0.0955% (0.97 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 81 19.31 +/- 0.98 0.000% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 81 25.41 +/- 1.08 0.000% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 81 26.54 +/- 0.75 0.000% * 0.0888% (0.90 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 81 31.07 +/- 0.73 0.000% * 0.0793% (0.80 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD LYS+ 81 30.00 +/- 1.59 0.000% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 81 24.11 +/- 1.00 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 123 - QD LYS+ 81 31.25 +/- 0.65 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.00 A, kept. Peak 966 (1.56, 1.77, 29.62 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.07, residual support = 106.5: * O T QG LYS+ 81 - QD LYS+ 81 2.07 +/- 0.01 99.999% * 98.1658% (1.00 10.00 4.07 106.47) = 100.000% kept T HG2 LYS+ 106 - QD LYS+ 81 23.08 +/- 1.63 0.000% * 0.9730% (0.99 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QD LYS+ 81 23.84 +/- 1.08 0.000% * 0.8199% (0.84 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD LYS+ 81 15.84 +/- 1.23 0.001% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 81 23.82 +/- 0.92 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 967 (1.77, 1.77, 29.62 ppm): 1 diagonal assignment: * QD LYS+ 81 - QD LYS+ 81 (1.00) kept Peak 968 (3.11, 1.77, 29.62 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 106.5: * O QE LYS+ 81 - QD LYS+ 81 2.10 +/- 0.03 99.995% * 99.8834% (1.00 3.00 106.47) = 100.000% kept HB3 TRP 49 - QD LYS+ 81 11.68 +/- 1.57 0.005% * 0.1166% (0.18 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 969 (4.10, 3.11, 42.12 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 106.5: * T HA LYS+ 81 - QE LYS+ 81 3.06 +/- 0.52 99.991% * 99.7133% (1.00 10.00 3.44 106.47) = 100.000% kept HA ARG+ 54 - QE LYS+ 81 17.33 +/- 0.88 0.004% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA ASN 28 - QE LYS+ 81 18.44 +/- 0.59 0.003% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QE LYS+ 81 29.15 +/- 0.54 0.000% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% HA LEU 115 - QE LYS+ 81 23.27 +/- 0.90 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 124 - QE LYS+ 81 34.90 +/- 1.06 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QE LYS+ 81 28.75 +/- 0.70 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 973 (3.11, 3.11, 42.12 ppm): 1 diagonal assignment: * QE LYS+ 81 - QE LYS+ 81 (1.00) kept Peak 974 (4.20, 4.20, 61.23 ppm): 2 diagonal assignments: * HA SER 82 - HA SER 82 (1.00) kept HA GLU- 25 - HA GLU- 25 (0.20) kept Peak 975 (3.99, 4.20, 61.23 ppm): 20 chemical-shift based assignments, quality = 0.946, support = 2.96, residual support = 34.9: * O T HB2 SER 82 - HA SER 82 2.69 +/- 0.12 99.344% * 97.1708% (0.95 10.00 2.96 34.92) = 100.000% kept HA GLU- 29 - HA GLU- 25 6.64 +/- 0.17 0.447% * 0.0289% (0.28 1.00 0.02 0.02) = 0.000% T HB2 SER 82 - HA GLU- 25 10.32 +/- 0.68 0.036% * 0.3148% (0.31 10.00 0.02 0.02) = 0.000% HA ALA 88 - HA SER 82 8.08 +/- 0.09 0.138% * 0.0785% (0.76 1.00 0.02 0.02) = 0.000% T HA SER 48 - HA SER 82 15.24 +/- 0.82 0.003% * 0.9717% (0.95 10.00 0.02 0.02) = 0.000% HA GLN 32 - HA GLU- 25 11.14 +/- 0.40 0.020% * 0.0242% (0.24 1.00 0.02 0.02) = 0.000% T HA SER 48 - HA GLU- 25 20.96 +/- 0.81 0.000% * 0.3148% (0.31 10.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA GLU- 25 13.75 +/- 0.51 0.006% * 0.0242% (0.24 1.00 0.02 0.02) = 0.000% T HA VAL 70 - HA GLU- 25 19.48 +/- 0.41 0.001% * 0.1368% (0.13 10.00 0.02 0.02) = 0.000% HA GLU- 29 - HA SER 82 18.97 +/- 0.60 0.001% * 0.0891% (0.87 1.00 0.02 0.02) = 0.000% HA VAL 18 - HA GLU- 25 16.85 +/- 0.36 0.002% * 0.0298% (0.29 1.00 0.02 0.02) = 0.000% T HA VAL 70 - HA SER 82 27.66 +/- 0.49 0.000% * 0.4223% (0.41 10.00 0.02 0.02) = 0.000% HD2 PRO 52 - HA SER 82 19.92 +/- 0.84 0.001% * 0.0540% (0.53 1.00 0.02 0.02) = 0.000% HA VAL 18 - HA SER 82 22.39 +/- 0.55 0.000% * 0.0921% (0.90 1.00 0.02 0.02) = 0.000% HA ALA 88 - HA GLU- 25 18.51 +/- 1.18 0.001% * 0.0254% (0.25 1.00 0.02 0.02) = 0.000% HA GLN 32 - HA SER 82 22.59 +/- 0.66 0.000% * 0.0746% (0.73 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA SER 82 25.29 +/- 0.70 0.000% * 0.0746% (0.73 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HA GLU- 25 25.35 +/- 0.87 0.000% * 0.0175% (0.17 1.00 0.02 0.02) = 0.000% HA GLN 116 - HA SER 82 31.17 +/- 0.60 0.000% * 0.0422% (0.41 1.00 0.02 0.02) = 0.000% HA GLN 116 - HA GLU- 25 29.97 +/- 0.55 0.000% * 0.0137% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 976 (3.85, 4.20, 61.23 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 34.9: * O T HB3 SER 82 - HA SER 82 2.97 +/- 0.13 99.769% * 98.8194% (1.00 10.00 2.00 34.92) = 100.000% kept T HB3 SER 82 - HA GLU- 25 9.99 +/- 0.76 0.085% * 0.3201% (0.32 10.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 82 10.42 +/- 0.09 0.054% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA GLU- 25 9.79 +/- 0.14 0.079% * 0.0181% (0.18 1.00 0.02 0.02) = 0.000% T HB2 CYS 53 - HA SER 82 19.48 +/- 0.68 0.001% * 0.1956% (0.20 10.00 0.02 0.02) = 0.000% HB3 SER 37 - HA GLU- 25 17.06 +/- 0.56 0.003% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HA SER 82 20.99 +/- 1.06 0.001% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA SER 82 20.71 +/- 0.68 0.001% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA GLU- 25 18.11 +/- 1.43 0.002% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB THR 39 - HA GLU- 25 18.87 +/- 1.19 0.002% * 0.0267% (0.27 1.00 0.02 0.02) = 0.000% QB SER 13 - HA GLU- 25 20.64 +/- 2.46 0.001% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% T HB2 CYS 53 - HA GLU- 25 23.07 +/- 0.77 0.000% * 0.0634% (0.06 10.00 0.02 0.02) = 0.000% HB THR 39 - HA SER 82 28.40 +/- 1.29 0.000% * 0.0825% (0.84 1.00 0.02 0.02) = 0.000% QB SER 13 - HA SER 82 29.04 +/- 2.13 0.000% * 0.0857% (0.87 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HA SER 82 27.58 +/- 0.57 0.000% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 82 27.86 +/- 0.68 0.000% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HA GLU- 25 26.92 +/- 0.96 0.000% * 0.0207% (0.21 1.00 0.02 0.02) = 0.000% HB THR 118 - HA GLU- 25 26.17 +/- 0.68 0.000% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 977 (4.20, 3.99, 61.93 ppm): 15 chemical-shift based assignments, quality = 0.946, support = 2.96, residual support = 34.9: * O T HA SER 82 - HB2 SER 82 2.69 +/- 0.12 99.872% * 97.8439% (0.95 10.00 2.96 34.92) = 100.000% kept T HA GLU- 25 - HB2 SER 82 10.32 +/- 0.68 0.036% * 0.5935% (0.57 10.00 0.02 0.02) = 0.000% T HA SER 82 - HA SER 48 15.24 +/- 0.82 0.003% * 0.5372% (0.52 10.00 0.02 0.02) = 0.000% HA CYS 53 - HA SER 48 9.64 +/- 0.94 0.061% * 0.0094% (0.09 1.00 0.02 0.02) = 0.000% HA ILE 19 - HA VAL 70 11.80 +/- 0.38 0.015% * 0.0128% (0.12 1.00 0.02 0.02) = 0.000% T HA GLU- 25 - HA SER 48 20.96 +/- 0.81 0.000% * 0.3259% (0.32 10.00 0.02 0.02) = 0.000% T HA GLU- 25 - HA VAL 70 19.48 +/- 0.41 0.001% * 0.2061% (0.20 10.00 0.02 0.02) = 0.000% HA ASP- 62 - HA VAL 70 13.10 +/- 0.29 0.008% * 0.0094% (0.09 1.00 0.02 0.02) = 0.000% HA ILE 19 - HA SER 48 16.72 +/- 0.69 0.002% * 0.0202% (0.19 1.00 0.02 0.02) = 0.000% HA ILE 19 - HB2 SER 82 18.93 +/- 0.90 0.001% * 0.0367% (0.36 1.00 0.02 0.02) = 0.000% T HA SER 82 - HA VAL 70 27.66 +/- 0.49 0.000% * 0.3397% (0.33 10.00 0.02 0.02) = 0.000% HA ASP- 62 - HA SER 48 20.10 +/- 0.94 0.001% * 0.0149% (0.14 1.00 0.02 0.02) = 0.000% HA CYS 53 - HB2 SER 82 21.26 +/- 0.71 0.000% * 0.0171% (0.17 1.00 0.02 0.02) = 0.000% HA CYS 53 - HA VAL 70 21.15 +/- 0.55 0.000% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% HA ASP- 62 - HB2 SER 82 28.82 +/- 0.71 0.000% * 0.0272% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 978 (3.99, 3.99, 61.93 ppm): 3 diagonal assignments: * HB2 SER 82 - HB2 SER 82 (0.89) kept HA SER 48 - HA SER 48 (0.49) kept HA VAL 70 - HA VAL 70 (0.14) kept Peak 979 (3.85, 3.99, 61.93 ppm): 27 chemical-shift based assignments, quality = 0.946, support = 2.38, residual support = 34.9: * O T HB3 SER 82 - HB2 SER 82 1.75 +/- 0.00 99.343% * 96.7159% (0.95 10.00 2.38 34.92) = 100.000% kept HB THR 39 - HA VAL 70 4.64 +/- 1.00 0.574% * 0.0281% (0.27 1.00 0.02 0.02) = 0.000% T HB3 SER 37 - HA VAL 70 6.90 +/- 0.58 0.031% * 0.2307% (0.23 10.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA SER 48 9.10 +/- 0.34 0.005% * 0.3435% (0.34 10.00 0.02 0.02) = 0.000% HB2 CYS 53 - HA SER 48 7.02 +/- 1.05 0.041% * 0.0105% (0.10 1.00 0.02 0.02) = 0.000% T QB SER 13 - HA VAL 70 12.27 +/- 1.59 0.001% * 0.2913% (0.28 10.00 0.02 0.02) = 0.000% T HB3 SER 82 - HA SER 48 15.38 +/- 0.70 0.000% * 0.5310% (0.52 10.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 SER 82 11.69 +/- 0.27 0.001% * 0.0664% (0.65 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 48 11.79 +/- 1.03 0.001% * 0.0365% (0.36 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA VAL 70 11.07 +/- 0.49 0.002% * 0.0190% (0.19 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HB2 SER 82 22.05 +/- 1.12 0.000% * 0.6257% (0.61 10.00 0.02 0.02) = 0.000% HA GLN 30 - HB2 SER 82 18.58 +/- 0.78 0.000% * 0.0548% (0.54 1.00 0.02 0.02) = 0.000% T HB3 SER 82 - HA VAL 70 25.34 +/- 0.67 0.000% * 0.3358% (0.33 10.00 0.02 0.02) = 0.000% HB THR 118 - HA VAL 70 15.17 +/- 0.56 0.000% * 0.0104% (0.10 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA VAL 70 27.06 +/- 0.61 0.000% * 0.2172% (0.21 10.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 SER 82 19.94 +/- 0.85 0.000% * 0.0191% (0.19 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB2 SER 82 25.57 +/- 0.73 0.000% * 0.0664% (0.65 1.00 0.02 0.02) = 0.000% HB THR 39 - HB2 SER 82 26.59 +/- 1.19 0.000% * 0.0808% (0.79 1.00 0.02 0.02) = 0.000% QB SER 13 - HB2 SER 82 27.35 +/- 2.34 0.000% * 0.0839% (0.82 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA SER 48 23.08 +/- 0.82 0.000% * 0.0301% (0.29 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 48 21.27 +/- 0.82 0.000% * 0.0164% (0.16 1.00 0.02 0.02) = 0.000% QB SER 13 - HA SER 48 26.35 +/- 1.73 0.000% * 0.0461% (0.45 1.00 0.02 0.02) = 0.000% HB THR 39 - HA SER 48 28.08 +/- 1.37 0.000% * 0.0444% (0.43 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA VAL 70 25.72 +/- 0.73 0.000% * 0.0231% (0.23 1.00 0.02 0.02) = 0.000% HB THR 118 - HB2 SER 82 27.45 +/- 0.86 0.000% * 0.0299% (0.29 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HA SER 48 28.38 +/- 0.76 0.000% * 0.0365% (0.36 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HA VAL 70 22.01 +/- 0.91 0.000% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 980 (4.20, 3.85, 61.93 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 34.9: * O T HA SER 82 - HB3 SER 82 2.97 +/- 0.13 99.912% * 99.1601% (1.00 10.00 2.00 34.92) = 99.999% kept T HA GLU- 25 - HB3 SER 82 9.99 +/- 0.76 0.085% * 0.6014% (0.61 10.00 0.02 0.02) = 0.001% T HA CYS 53 - HB3 SER 82 20.58 +/- 0.61 0.001% * 0.1737% (0.18 10.00 0.02 0.02) = 0.000% HA ILE 19 - HB3 SER 82 18.12 +/- 0.78 0.002% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 62 - HB3 SER 82 28.01 +/- 0.65 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 981 (3.99, 3.85, 61.93 ppm): 10 chemical-shift based assignments, quality = 0.946, support = 2.38, residual support = 34.9: * O T HB2 SER 82 - HB3 SER 82 1.75 +/- 0.00 99.997% * 97.6038% (0.95 10.00 2.38 34.92) = 100.000% kept T HA SER 48 - HB3 SER 82 15.38 +/- 0.70 0.000% * 0.9760% (0.95 10.00 0.02 0.02) = 0.000% HA ALA 88 - HB3 SER 82 10.13 +/- 0.20 0.003% * 0.0789% (0.76 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HB3 SER 82 20.26 +/- 0.86 0.000% * 0.5429% (0.53 10.00 0.02 0.02) = 0.000% HA GLU- 29 - HB3 SER 82 16.20 +/- 0.71 0.000% * 0.0895% (0.87 1.00 0.02 0.02) = 0.000% T HA VAL 70 - HB3 SER 82 25.34 +/- 0.67 0.000% * 0.4242% (0.41 10.00 0.02 0.02) = 0.000% HA VAL 18 - HB3 SER 82 20.26 +/- 0.66 0.000% * 0.0925% (0.90 1.00 0.02 0.02) = 0.000% HA GLN 32 - HB3 SER 82 19.98 +/- 0.92 0.000% * 0.0749% (0.73 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB3 SER 82 22.58 +/- 0.87 0.000% * 0.0749% (0.73 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB3 SER 82 30.17 +/- 0.82 0.000% * 0.0424% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 982 (3.85, 3.85, 61.93 ppm): 1 diagonal assignment: * HB3 SER 82 - HB3 SER 82 (1.00) kept Peak 983 (3.81, 3.81, 65.84 ppm): 1 diagonal assignment: * HA VAL 83 - HA VAL 83 (1.00) kept Peak 984 (1.66, 3.81, 65.84 ppm): 12 chemical-shift based assignments, quality = 0.897, support = 3.97, residual support = 87.1: * O T HB VAL 83 - HA VAL 83 3.00 +/- 0.03 99.987% * 96.5761% (0.90 10.00 3.97 87.08) = 100.000% kept T HD2 LYS+ 74 - HA VAL 83 15.96 +/- 0.94 0.005% * 0.8230% (0.76 10.00 0.02 0.02) = 0.000% T QB ALA 57 - HA VAL 83 17.90 +/- 0.82 0.002% * 0.4828% (0.45 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA VAL 83 23.92 +/- 1.20 0.000% * 0.8230% (0.76 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA VAL 83 25.31 +/- 0.86 0.000% * 1.0187% (0.95 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA VAL 83 17.65 +/- 0.35 0.002% * 0.0240% (0.22 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA VAL 83 21.76 +/- 1.26 0.001% * 0.0404% (0.38 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HA VAL 83 20.03 +/- 1.28 0.001% * 0.0213% (0.20 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA VAL 83 27.03 +/- 0.92 0.000% * 0.1039% (0.97 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA VAL 83 25.11 +/- 1.18 0.000% * 0.0443% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA VAL 83 31.83 +/- 0.88 0.000% * 0.0213% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA VAL 83 33.01 +/- 0.89 0.000% * 0.0213% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 985 (0.60, 3.81, 65.84 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 4.22, residual support = 87.1: * O T QG1 VAL 83 - HA VAL 83 2.26 +/- 0.10 98.898% * 99.5865% (0.87 10.00 4.22 87.08) = 99.999% kept QD2 LEU 80 - HA VAL 83 5.15 +/- 0.73 0.889% * 0.0919% (0.80 1.00 0.02 0.02) = 0.001% QG2 ILE 89 - HA VAL 83 6.35 +/- 0.09 0.207% * 0.0286% (0.25 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HA VAL 83 11.40 +/- 0.49 0.006% * 0.0472% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HA VAL 83 17.72 +/- 0.49 0.000% * 0.0472% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HA VAL 83 21.71 +/- 0.81 0.000% * 0.1108% (0.97 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HA VAL 83 21.47 +/- 0.75 0.000% * 0.0877% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 986 (0.08, 3.81, 65.84 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.43, residual support = 87.1: * O T QG2 VAL 83 - HA VAL 83 2.57 +/- 0.11 98.695% * 99.8380% (1.00 10.00 4.43 87.08) = 99.999% kept QD1 ILE 89 - HA VAL 83 5.32 +/- 0.11 1.295% * 0.0895% (0.90 1.00 0.02 0.02) = 0.001% QD2 LEU 31 - HA VAL 83 11.91 +/- 0.57 0.011% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 987 (3.81, 1.66, 32.03 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 3.97, residual support = 87.1: * O T HA VAL 83 - HB VAL 83 3.00 +/- 0.03 99.993% * 97.8171% (0.90 10.00 3.97 87.08) = 100.000% kept T HD2 PRO 58 - HB VAL 83 21.12 +/- 0.85 0.001% * 0.9695% (0.89 10.00 0.02 0.02) = 0.000% T HA GLU- 100 - HB VAL 83 23.17 +/- 1.07 0.000% * 0.9760% (0.89 10.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB VAL 83 15.54 +/- 0.93 0.006% * 0.0439% (0.40 1.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HB VAL 83 23.75 +/- 0.78 0.000% * 0.1936% (0.18 10.00 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 988 (1.66, 1.66, 32.03 ppm): 1 diagonal assignment: * HB VAL 83 - HB VAL 83 (0.80) kept Peak 989 (0.60, 1.66, 32.03 ppm): 7 chemical-shift based assignments, quality = 0.777, support = 4.29, residual support = 87.0: * O T QG1 VAL 83 - HB VAL 83 2.13 +/- 0.01 78.302% * 99.2856% (0.78 10.00 4.29 87.08) = 99.892% kept QD2 LEU 80 - HB VAL 83 3.11 +/- 0.81 21.396% * 0.3938% (0.72 1.00 0.09 0.02) = 0.108% QG2 ILE 89 - HB VAL 83 5.47 +/- 0.20 0.294% * 0.0285% (0.22 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HB VAL 83 9.80 +/- 0.46 0.008% * 0.0471% (0.37 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HB VAL 83 16.05 +/- 0.53 0.000% * 0.0471% (0.37 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB VAL 83 19.80 +/- 0.75 0.000% * 0.0875% (0.69 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HB VAL 83 20.75 +/- 0.73 0.000% * 0.1105% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 990 (0.08, 1.66, 32.03 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 4.49, residual support = 87.1: * O T QG2 VAL 83 - HB VAL 83 2.12 +/- 0.02 99.576% * 99.8380% (0.90 10.00 4.49 87.08) = 100.000% kept QD1 ILE 89 - HB VAL 83 5.31 +/- 0.19 0.418% * 0.0895% (0.80 1.00 0.02 0.02) = 0.000% QD2 LEU 31 - HB VAL 83 10.74 +/- 0.45 0.006% * 0.0725% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 991 (3.81, 0.60, 22.78 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 4.22, residual support = 87.1: * O T HA VAL 83 - QG1 VAL 83 2.26 +/- 0.10 99.997% * 99.7372% (0.87 10.00 4.22 87.08) = 100.000% kept HB2 CYS 53 - QG1 VAL 83 14.53 +/- 0.79 0.002% * 0.0447% (0.39 1.00 0.02 0.02) = 0.000% HA GLU- 100 - QG1 VAL 83 18.22 +/- 0.93 0.000% * 0.0995% (0.87 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - QG1 VAL 83 18.83 +/- 0.75 0.000% * 0.0989% (0.86 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - QG1 VAL 83 18.69 +/- 0.79 0.000% * 0.0197% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 992 (1.66, 0.60, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.778, support = 4.29, residual support = 87.1: * O T HB VAL 83 - QG1 VAL 83 2.13 +/- 0.01 99.992% * 99.3915% (0.78 10.00 4.29 87.08) = 100.000% kept HD2 LYS+ 74 - QG1 VAL 83 11.76 +/- 0.84 0.004% * 0.0847% (0.66 1.00 0.02 0.02) = 0.000% QB ALA 57 - QG1 VAL 83 14.22 +/- 0.76 0.001% * 0.0497% (0.39 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - QG1 VAL 83 14.61 +/- 1.02 0.001% * 0.0219% (0.17 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QG1 VAL 83 18.20 +/- 1.05 0.000% * 0.0847% (0.66 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QG1 VAL 83 14.74 +/- 0.39 0.001% * 0.0247% (0.19 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - QG1 VAL 83 19.58 +/- 0.83 0.000% * 0.1048% (0.82 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QG1 VAL 83 17.05 +/- 1.11 0.000% * 0.0416% (0.33 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QG1 VAL 83 21.35 +/- 0.75 0.000% * 0.1070% (0.84 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QG1 VAL 83 20.94 +/- 0.91 0.000% * 0.0456% (0.36 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QG1 VAL 83 25.15 +/- 0.73 0.000% * 0.0219% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - QG1 VAL 83 26.07 +/- 0.75 0.000% * 0.0219% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 993 (0.60, 0.60, 22.78 ppm): 1 diagonal assignment: * QG1 VAL 83 - QG1 VAL 83 (0.75) kept Peak 994 (0.08, 0.60, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 4.76, residual support = 87.1: * O T QG2 VAL 83 - QG1 VAL 83 2.08 +/- 0.03 99.495% * 99.0399% (0.87 10.00 4.76 87.08) = 99.996% kept T QD1 ILE 89 - QG1 VAL 83 5.12 +/- 0.29 0.474% * 0.8882% (0.78 10.00 0.02 0.02) = 0.004% QD2 LEU 31 - QG1 VAL 83 8.06 +/- 0.43 0.031% * 0.0719% (0.63 1.00 0.02 0.02) = 0.000% Distance limit 2.53 A violated in 0 structures by 0.00 A, kept. Peak 995 (3.81, 0.08, 62.25 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.43, residual support = 87.1: * O T HA VAL 83 - QG2 VAL 83 2.57 +/- 0.11 99.990% * 99.7372% (1.00 10.00 4.43 87.08) = 100.000% kept HB2 CYS 53 - QG2 VAL 83 12.64 +/- 0.72 0.007% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - QG2 VAL 83 17.14 +/- 0.64 0.001% * 0.0989% (0.99 1.00 0.02 0.02) = 0.000% HA GLU- 100 - QG2 VAL 83 18.29 +/- 0.84 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - QG2 VAL 83 19.05 +/- 0.85 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 996 (1.66, 0.08, 62.25 ppm): 12 chemical-shift based assignments, quality = 0.897, support = 4.49, residual support = 87.1: * O T HB VAL 83 - QG2 VAL 83 2.12 +/- 0.02 99.987% * 99.3915% (0.90 10.00 4.49 87.08) = 100.000% kept HD2 LYS+ 74 - QG2 VAL 83 10.88 +/- 0.81 0.006% * 0.0847% (0.76 1.00 0.02 0.02) = 0.000% QB ALA 57 - QG2 VAL 83 12.93 +/- 0.66 0.002% * 0.0497% (0.45 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QG2 VAL 83 12.43 +/- 0.29 0.003% * 0.0247% (0.22 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QG2 VAL 83 18.43 +/- 1.11 0.000% * 0.0847% (0.76 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - QG2 VAL 83 18.97 +/- 0.66 0.000% * 0.1048% (0.95 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QG2 VAL 83 16.64 +/- 0.97 0.000% * 0.0416% (0.38 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QG2 VAL 83 19.94 +/- 0.67 0.000% * 0.1070% (0.97 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - QG2 VAL 83 15.60 +/- 0.92 0.001% * 0.0219% (0.20 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QG2 VAL 83 18.62 +/- 0.90 0.000% * 0.0456% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QG2 VAL 83 23.90 +/- 0.66 0.000% * 0.0219% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - QG2 VAL 83 24.89 +/- 0.67 0.000% * 0.0219% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 997 (0.60, 0.08, 62.25 ppm): 7 chemical-shift based assignments, quality = 0.864, support = 4.74, residual support = 86.7: * O T QG1 VAL 83 - QG2 VAL 83 2.08 +/- 0.03 81.794% * 91.9665% (0.87 10.00 4.76 87.08) = 99.601% kept T QG2 ILE 89 - QG2 VAL 83 3.56 +/- 0.16 3.347% * 7.3983% (0.25 10.00 0.56 0.02) = 0.328% QD2 LEU 80 - QG2 VAL 83 3.52 +/- 0.96 14.829% * 0.3647% (0.80 1.00 0.09 0.02) = 0.072% QD1 LEU 73 - QG2 VAL 83 7.91 +/- 0.49 0.028% * 0.0436% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - QG2 VAL 83 12.56 +/- 0.36 0.002% * 0.0436% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - QG2 VAL 83 16.19 +/- 0.59 0.000% * 0.1023% (0.97 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - QG2 VAL 83 15.69 +/- 0.58 0.000% * 0.0810% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 998 (0.08, 0.08, 62.25 ppm): 1 diagonal assignment: * QG2 VAL 83 - QG2 VAL 83 (1.00) kept Peak 999 (3.68, 3.68, 55.33 ppm): 1 diagonal assignment: * HA ALA 84 - HA ALA 84 (0.93) kept Peak 1000 (1.35, 3.68, 55.33 ppm): 17 chemical-shift based assignments, quality = 0.931, support = 2.89, residual support = 18.2: * O T QB ALA 84 - HA ALA 84 2.12 +/- 0.01 99.519% * 99.1332% (0.93 10.00 2.89 18.21) = 100.000% kept HB3 LEU 80 - HA ALA 84 5.75 +/- 0.90 0.477% * 0.0746% (0.70 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 84 14.17 +/- 0.37 0.001% * 0.0972% (0.91 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ALA 84 14.43 +/- 0.38 0.001% * 0.0948% (0.89 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA ALA 84 18.93 +/- 0.81 0.000% * 0.1025% (0.96 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 84 15.16 +/- 1.03 0.001% * 0.0229% (0.21 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA ALA 84 18.27 +/- 0.77 0.000% * 0.0582% (0.55 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 84 21.22 +/- 0.39 0.000% * 0.0858% (0.81 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 84 19.29 +/- 1.12 0.000% * 0.0422% (0.40 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 84 20.50 +/- 0.73 0.000% * 0.0500% (0.47 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA ALA 84 19.54 +/- 0.49 0.000% * 0.0180% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA ALA 84 28.24 +/- 0.81 0.000% * 0.1018% (0.96 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 84 23.92 +/- 0.79 0.000% * 0.0317% (0.30 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 84 26.20 +/- 1.36 0.000% * 0.0256% (0.24 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 84 27.31 +/- 0.43 0.000% * 0.0256% (0.24 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA ALA 84 26.00 +/- 1.02 0.000% * 0.0180% (0.17 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ALA 84 28.22 +/- 0.97 0.000% * 0.0180% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 1001 (3.68, 1.35, 18.25 ppm): 5 chemical-shift based assignments, quality = 0.931, support = 2.89, residual support = 18.2: * O T HA ALA 84 - QB ALA 84 2.12 +/- 0.01 99.993% * 99.6067% (0.93 10.00 2.89 18.21) = 100.000% kept HB2 TRP 49 - QB ALA 84 10.83 +/- 0.65 0.006% * 0.1030% (0.96 1.00 0.02 0.02) = 0.000% HA2 GLY 109 - QB ALA 84 15.14 +/- 0.65 0.001% * 0.0862% (0.81 1.00 0.02 0.02) = 0.000% HA ILE 119 - QB ALA 84 21.65 +/- 0.37 0.000% * 0.1012% (0.95 1.00 0.02 0.02) = 0.000% HA THR 118 - QB ALA 84 21.83 +/- 0.38 0.000% * 0.1030% (0.96 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 1002 (1.35, 1.35, 18.25 ppm): 1 diagonal assignment: * QB ALA 84 - QB ALA 84 (0.93) kept Peak 1003 (4.28, 4.28, 61.37 ppm): 1 diagonal assignment: * HA SER 85 - HA SER 85 (1.00) kept Peak 1004 (3.96, 4.28, 61.37 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 2.26, residual support = 18.0: * O T QB SER 85 - HA SER 85 2.38 +/- 0.07 75.633% * 98.0072% (1.00 10.00 2.26 18.04) = 99.991% kept HA ALA 88 - HA SER 85 2.87 +/- 0.08 24.357% * 0.0272% (0.28 1.00 0.02 0.02) = 0.009% T QB SER 48 - HA SER 85 11.48 +/- 1.10 0.007% * 0.5944% (0.61 10.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HA SER 85 17.50 +/- 1.16 0.001% * 0.4771% (0.49 10.00 0.02 0.02) = 0.000% T HA2 GLY 51 - HA SER 85 20.07 +/- 0.64 0.000% * 0.3343% (0.34 10.00 0.02 0.02) = 0.000% HB THR 94 - HA SER 85 14.86 +/- 0.43 0.001% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HA SER 48 - HA SER 85 14.49 +/- 1.08 0.002% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% T QB SER 117 - HA SER 85 27.36 +/- 0.56 0.000% * 0.1512% (0.15 10.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA SER 85 31.17 +/- 0.36 0.000% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HA GLN 32 - HA SER 85 25.86 +/- 0.82 0.000% * 0.0302% (0.31 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA SER 85 31.99 +/- 0.55 0.000% * 0.0980% (1.00 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA SER 85 34.30 +/- 0.42 0.000% * 0.0819% (0.84 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA SER 85 33.53 +/- 0.44 0.000% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 1005 (4.28, 3.96, 63.04 ppm): 36 chemical-shift based assignments, quality = 0.998, support = 2.26, residual support = 18.0: * O T HA SER 85 - QB SER 85 2.38 +/- 0.07 95.541% * 91.5901% (1.00 10.00 2.26 18.04) = 99.799% kept HA ASP- 86 - QB SER 85 4.14 +/- 0.15 3.683% * 4.7872% (0.38 1.00 2.79 13.42) = 0.201% HB THR 77 - QB SER 48 6.40 +/- 0.84 0.395% * 0.0223% (0.24 1.00 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 48 8.69 +/- 0.68 0.047% * 0.1087% (0.12 10.00 0.02 0.02) = 0.000% HB THR 77 - QB SER 85 8.55 +/- 0.42 0.046% * 0.0916% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QB SER 48 6.77 +/- 0.79 0.237% * 0.0153% (0.17 1.00 0.02 0.02) = 0.000% T HA SER 85 - QB SER 48 11.48 +/- 1.10 0.009% * 0.2233% (0.24 10.00 0.02 0.02) = 0.000% HA GLU- 79 - QB SER 85 9.92 +/- 0.29 0.019% * 0.0629% (0.69 1.00 0.02 0.02) = 0.000% T HA ILE 103 - QB SER 117 13.29 +/- 0.59 0.003% * 0.1385% (0.15 10.00 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 85 18.75 +/- 0.89 0.000% * 0.4458% (0.49 10.00 0.02 0.02) = 0.000% T HA ILE 103 - QB SER 85 23.16 +/- 0.85 0.000% * 0.8978% (0.98 10.00 0.02 0.02) = 0.000% HA ASP- 44 - QB SER 85 16.67 +/- 0.29 0.001% * 0.0908% (0.99 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QB SER 48 13.34 +/- 0.22 0.003% * 0.0221% (0.24 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QB SER 117 13.52 +/- 0.43 0.003% * 0.0140% (0.15 1.00 0.02 0.02) = 0.000% T HA THR 39 - QB SER 117 19.05 +/- 0.64 0.000% * 0.0857% (0.09 10.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 48 12.08 +/- 0.76 0.006% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 117 18.94 +/- 0.61 0.000% * 0.0688% (0.08 10.00 0.02 0.02) = 0.000% T HA ILE 103 - QB SER 48 23.48 +/- 0.35 0.000% * 0.2189% (0.24 10.00 0.02 0.02) = 0.000% T HA THR 39 - QB SER 85 27.79 +/- 0.79 0.000% * 0.5555% (0.61 10.00 0.02 0.02) = 0.000% HA ASP- 86 - QB SER 48 14.86 +/- 0.95 0.002% * 0.0084% (0.09 1.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 117 13.85 +/- 0.35 0.002% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% T HA SER 85 - QB SER 117 27.36 +/- 0.56 0.000% * 0.1413% (0.15 10.00 0.02 0.02) = 0.000% T HA THR 39 - QB SER 48 27.20 +/- 0.45 0.000% * 0.1355% (0.15 10.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 85 20.54 +/- 0.48 0.000% * 0.0204% (0.22 1.00 0.02 0.02) = 0.000% HB THR 77 - QB SER 117 21.25 +/- 0.42 0.000% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% HA MET 11 - QB SER 85 33.93 +/- 2.86 0.000% * 0.0898% (0.98 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QB SER 85 29.01 +/- 1.10 0.000% * 0.0283% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 12 - QB SER 85 32.38 +/- 2.37 0.000% * 0.0377% (0.41 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QB SER 117 25.41 +/- 0.61 0.000% * 0.0097% (0.11 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QB SER 48 24.70 +/- 1.41 0.000% * 0.0069% (0.08 1.00 0.02 0.02) = 0.000% HA MET 11 - QB SER 48 31.68 +/- 2.36 0.000% * 0.0219% (0.24 1.00 0.02 0.02) = 0.000% HA ALA 12 - QB SER 48 29.12 +/- 2.19 0.000% * 0.0092% (0.10 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QB SER 117 25.62 +/- 0.61 0.000% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HA MET 11 - QB SER 117 32.19 +/- 1.55 0.000% * 0.0139% (0.15 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QB SER 117 27.57 +/- 0.98 0.000% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% HA ALA 12 - QB SER 117 30.26 +/- 1.09 0.000% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 1006 (3.96, 3.96, 63.04 ppm): 3 diagonal assignments: * QB SER 85 - QB SER 85 (1.00) kept QB SER 48 - QB SER 48 (0.15) kept QB SER 117 - QB SER 117 (0.02) kept Peak 1007 (4.30, 4.30, 57.50 ppm): 1 diagonal assignment: * HA ASP- 86 - HA ASP- 86 (1.00) kept Peak 1008 (2.94, 4.30, 57.50 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.48, residual support = 41.7: * O T HB2 ASP- 86 - HA ASP- 86 3.01 +/- 0.05 99.986% * 99.6568% (1.00 10.00 3.48 41.75) = 100.000% kept HB2 ASN 28 - HA ASP- 86 16.58 +/- 1.31 0.004% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA ASP- 86 14.30 +/- 0.55 0.009% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA ASP- 86 24.00 +/- 1.42 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HA ASP- 86 24.75 +/- 1.22 0.000% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASP- 86 29.15 +/- 0.80 0.000% * 0.0920% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 1009 (2.44, 4.30, 57.50 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 41.7: * O T HB3 ASP- 86 - HA ASP- 86 2.67 +/- 0.10 99.992% * 98.9853% (1.00 10.00 2.00 41.75) = 100.000% kept HB3 PHE 45 - HA ASP- 86 13.59 +/- 0.37 0.006% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HA ASP- 86 20.78 +/- 1.53 0.001% * 0.0955% (0.97 1.00 0.02 0.02) = 0.000% T HB3 ASP- 62 - HA ASP- 86 30.06 +/- 0.67 0.000% * 0.7565% (0.76 10.00 0.02 0.02) = 0.000% HG3 MET 96 - HA ASP- 86 19.47 +/- 0.82 0.001% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA ASP- 86 25.47 +/- 0.86 0.000% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA ASP- 86 23.06 +/- 0.73 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HA ASP- 86 28.84 +/- 1.20 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 1010 (4.30, 2.94, 40.49 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.48, residual support = 41.7: * O T HA ASP- 86 - HB2 ASP- 86 3.01 +/- 0.05 97.975% * 99.5343% (1.00 10.00 3.48 41.75) = 99.999% kept HA SER 85 - HB2 ASP- 86 5.86 +/- 0.23 1.906% * 0.0374% (0.38 1.00 0.02 13.42) = 0.001% HB THR 77 - HB2 ASP- 86 9.47 +/- 0.58 0.112% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 ASP- 86 15.33 +/- 0.41 0.006% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 ASP- 86 20.69 +/- 1.04 0.001% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HA LEU 104 - HB2 ASP- 86 24.61 +/- 1.14 0.000% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB2 ASP- 86 30.49 +/- 1.66 0.000% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 ASP- 86 34.27 +/- 2.89 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HA MET 11 - HB2 ASP- 86 35.75 +/- 3.49 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 1011 (2.94, 2.94, 40.49 ppm): 1 diagonal assignment: * HB2 ASP- 86 - HB2 ASP- 86 (1.00) kept Peak 1012 (2.44, 2.94, 40.49 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.85, residual support = 41.7: * O T HB3 ASP- 86 - HB2 ASP- 86 1.75 +/- 0.00 99.998% * 99.6638% (1.00 10.00 2.85 41.75) = 100.000% kept HB3 PHE 45 - HB2 ASP- 86 11.12 +/- 0.54 0.002% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HB2 ASP- 86 18.80 +/- 1.75 0.000% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HB2 ASP- 86 16.67 +/- 0.86 0.000% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HB2 ASP- 86 23.46 +/- 0.72 0.000% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 107 - HB2 ASP- 86 20.40 +/- 0.82 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 ASP- 86 27.31 +/- 0.62 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 ASP- 86 26.39 +/- 1.27 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 1013 (4.30, 2.44, 40.49 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 41.7: * O T HA ASP- 86 - HB3 ASP- 86 2.67 +/- 0.10 98.986% * 99.5343% (1.00 10.00 2.00 41.75) = 100.000% kept HA SER 85 - HB3 ASP- 86 5.97 +/- 0.47 0.976% * 0.0374% (0.38 1.00 0.02 13.42) = 0.000% HB THR 77 - HB3 ASP- 86 10.24 +/- 0.57 0.036% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB3 ASP- 86 16.17 +/- 0.48 0.002% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 ASP- 86 21.38 +/- 1.27 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HA LEU 104 - HB3 ASP- 86 25.35 +/- 1.35 0.000% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB3 ASP- 86 30.80 +/- 1.47 0.000% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB3 ASP- 86 34.45 +/- 2.90 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HA MET 11 - HB3 ASP- 86 35.86 +/- 3.46 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 1014 (2.94, 2.44, 40.49 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.85, residual support = 41.7: * O T HB2 ASP- 86 - HB3 ASP- 86 1.75 +/- 0.00 99.999% * 99.6568% (1.00 10.00 2.85 41.75) = 100.000% kept HB2 ASN 28 - HB3 ASP- 86 14.38 +/- 1.25 0.000% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HB3 ASP- 86 13.53 +/- 0.98 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HB3 ASP- 86 22.45 +/- 1.15 0.000% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 ASP- 86 21.91 +/- 1.41 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HB3 ASP- 86 27.36 +/- 0.95 0.000% * 0.0920% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 1015 (2.44, 2.44, 40.49 ppm): 1 diagonal assignment: * HB3 ASP- 86 - HB3 ASP- 86 (1.00) kept Peak 1016 (4.34, 4.34, 57.63 ppm): 1 diagonal assignment: * HA TRP 87 - HA TRP 87 (1.00) kept Peak 1017 (3.41, 4.34, 57.63 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 69.9: * O T HB2 TRP 87 - HA TRP 87 2.22 +/- 0.01 100.000% * 99.9010% (1.00 10.00 4.31 69.86) = 100.000% kept HB2 PHE 60 - HA TRP 87 21.99 +/- 0.63 0.000% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 1018 (2.50, 4.34, 57.63 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 69.9: * O T HB3 TRP 87 - HA TRP 87 2.90 +/- 0.01 99.998% * 99.8563% (1.00 10.00 4.26 69.86) = 100.000% kept HG2 GLU- 25 - HA TRP 87 18.15 +/- 2.15 0.002% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HA TRP 87 29.78 +/- 0.91 0.000% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.01 A, kept. Peak 1019 (4.34, 3.41, 28.05 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 69.9: * O T HA TRP 87 - HB2 TRP 87 2.22 +/- 0.01 100.000% * 99.8808% (1.00 10.00 4.31 69.86) = 100.000% kept HA PHE 59 - HB2 TRP 87 24.23 +/- 0.70 0.000% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA LEU 104 - HB2 TRP 87 22.97 +/- 0.72 0.000% * 0.0411% (0.41 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB2 TRP 87 32.44 +/- 1.65 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 1020 (3.41, 3.41, 28.05 ppm): 1 diagonal assignment: * HB2 TRP 87 - HB2 TRP 87 (1.00) kept Peak 1021 (2.50, 3.41, 28.05 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 69.9: * O T HB3 TRP 87 - HB2 TRP 87 1.75 +/- 0.00 100.000% * 99.8563% (1.00 10.00 3.97 69.86) = 100.000% kept HG2 GLU- 25 - HB2 TRP 87 17.80 +/- 2.37 0.000% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 TRP 87 28.14 +/- 1.05 0.000% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 1022 (4.34, 2.50, 28.05 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 69.9: * O T HA TRP 87 - HB3 TRP 87 2.90 +/- 0.01 99.999% * 99.3033% (1.00 10.00 4.26 69.86) = 100.000% kept T HA PHE 59 - HB3 TRP 87 22.94 +/- 0.65 0.000% * 0.6424% (0.65 10.00 0.02 0.02) = 0.000% HA LEU 104 - HB3 TRP 87 22.70 +/- 0.64 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB3 TRP 87 31.28 +/- 1.49 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 1023 (3.41, 2.50, 28.05 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 69.9: * O T HB2 TRP 87 - HB3 TRP 87 1.75 +/- 0.00 100.000% * 99.9010% (1.00 10.00 3.97 69.86) = 100.000% kept HB2 PHE 60 - HB3 TRP 87 19.17 +/- 0.66 0.000% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 1024 (2.50, 2.50, 28.05 ppm): 1 diagonal assignment: * HB3 TRP 87 - HB3 TRP 87 (1.00) kept Peak 1025 (3.98, 3.98, 52.68 ppm): 1 diagonal assignment: * HA ALA 88 - HA ALA 88 (1.00) kept Peak 1026 (1.31, 3.98, 52.68 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 1.84, residual support = 10.5: * O T QB ALA 88 - HA ALA 88 2.11 +/- 0.00 99.937% * 99.6098% (1.00 10.00 1.84 10.55) = 100.000% kept QG2 THR 77 - HA ALA 88 7.49 +/- 0.15 0.050% * 0.0865% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA ALA 88 9.66 +/- 0.69 0.012% * 0.0269% (0.25 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 88 21.72 +/- 0.55 0.000% * 0.0485% (0.45 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA ALA 88 22.15 +/- 1.00 0.000% * 0.0406% (0.38 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 88 30.83 +/- 0.54 0.000% * 0.0785% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ALA 88 32.02 +/- 1.15 0.000% * 0.0903% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 88 24.75 +/- 0.37 0.000% * 0.0189% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 1027 (3.98, 1.31, 16.77 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 1.84, residual support = 10.5: * O T HA ALA 88 - QB ALA 88 2.11 +/- 0.00 99.671% * 97.1269% (1.00 10.00 1.84 10.55) = 100.000% kept QB SER 85 - QB ALA 88 5.51 +/- 0.09 0.316% * 0.0293% (0.28 1.00 0.02 0.02) = 0.000% T HB2 SER 82 - QB ALA 88 10.24 +/- 0.27 0.008% * 0.5966% (0.57 10.00 0.02 0.02) = 0.000% T HA SER 48 - QB ALA 88 12.63 +/- 1.05 0.003% * 0.9728% (0.92 10.00 0.02 0.02) = 0.000% T HD2 PRO 52 - QB ALA 88 13.22 +/- 1.24 0.002% * 0.9728% (0.92 10.00 0.02 0.02) = 0.000% HA GLN 32 - QB ALA 88 23.29 +/- 1.10 0.000% * 0.1052% (1.00 1.00 0.02 0.02) = 0.000% HA VAL 18 - QB ALA 88 21.50 +/- 0.50 0.000% * 0.0513% (0.49 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QB ALA 88 21.64 +/- 1.07 0.000% * 0.0472% (0.45 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QB ALA 88 25.74 +/- 0.98 0.000% * 0.0325% (0.31 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QB ALA 88 26.49 +/- 0.33 0.000% * 0.0359% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QB ALA 88 27.73 +/- 0.55 0.000% * 0.0293% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 1028 (1.31, 1.31, 16.77 ppm): 1 diagonal assignment: * QB ALA 88 - QB ALA 88 (1.00) kept Peak 1029 (3.87, 3.87, 59.74 ppm): 1 diagonal assignment: * HA ILE 89 - HA ILE 89 (1.00) kept Peak 1030 (1.74, 3.87, 59.74 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 5.44, residual support = 208.1: * O T HB ILE 89 - HA ILE 89 3.01 +/- 0.00 99.878% * 99.6008% (0.80 10.00 5.44 208.14) = 100.000% kept T HB VAL 43 - HA ILE 89 13.68 +/- 0.76 0.012% * 0.2769% (0.22 10.00 0.02 0.02) = 0.000% QD LYS+ 81 - HA ILE 89 9.86 +/- 0.87 0.098% * 0.0218% (0.18 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - HA ILE 89 13.66 +/- 0.45 0.012% * 0.0346% (0.28 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA ILE 89 25.34 +/- 0.78 0.000% * 0.0467% (0.38 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HA ILE 89 25.31 +/- 0.70 0.000% * 0.0192% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 1031 (0.63, 3.87, 59.74 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 208.1: * O T QG2 ILE 89 - HA ILE 89 2.25 +/- 0.05 99.955% * 99.9320% (1.00 10.00 5.98 208.14) = 100.000% kept QG1 VAL 83 - HA ILE 89 8.17 +/- 0.22 0.045% * 0.0526% (0.53 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HA ILE 89 21.59 +/- 0.50 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 1032 (1.22, 3.87, 59.74 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.55, residual support = 208.1: * O T HG12 ILE 89 - HA ILE 89 2.75 +/- 0.03 99.989% * 99.3078% (1.00 10.00 5.55 208.14) = 100.000% kept HG2 LYS+ 74 - HA ILE 89 13.53 +/- 0.71 0.008% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HA ILE 89 17.06 +/- 0.73 0.002% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HA ILE 89 26.64 +/- 0.77 0.000% * 0.4083% (0.41 10.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HA ILE 89 21.70 +/- 1.35 0.000% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 89 24.15 +/- 1.62 0.000% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA ILE 89 23.11 +/- 1.24 0.000% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA ILE 89 22.39 +/- 0.80 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 1033 (3.87, 1.74, 34.76 ppm): 16 chemical-shift based assignments, quality = 0.801, support = 5.44, residual support = 208.1: * O T HA ILE 89 - HB ILE 89 3.01 +/- 0.00 99.738% * 99.2091% (0.80 10.00 5.44 208.14) = 100.000% kept HB3 SER 82 - HB ILE 89 8.80 +/- 0.26 0.164% * 0.0681% (0.55 1.00 0.02 0.02) = 0.000% T HA ILE 89 - HB VAL 43 13.68 +/- 0.76 0.012% * 0.2167% (0.17 10.00 0.02 0.02) = 0.000% HB THR 118 - HB VAL 43 12.55 +/- 0.37 0.019% * 0.0173% (0.14 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB ILE 89 13.75 +/- 1.45 0.014% * 0.0196% (0.16 1.00 0.02 0.02) = 0.000% HB THR 39 - HB VAL 43 13.85 +/- 1.03 0.012% * 0.0209% (0.17 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB VAL 43 14.89 +/- 0.50 0.007% * 0.0217% (0.17 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB VAL 43 15.60 +/- 1.11 0.006% * 0.0149% (0.12 1.00 0.02 0.02) = 0.000% HA GLN 30 - HB VAL 43 12.49 +/- 0.81 0.022% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HB THR 118 - HB ILE 89 21.05 +/- 0.47 0.001% * 0.0794% (0.64 1.00 0.02 0.02) = 0.000% QB SER 13 - HB VAL 43 20.28 +/- 1.51 0.001% * 0.0205% (0.17 1.00 0.02 0.02) = 0.000% HB THR 39 - HB ILE 89 25.98 +/- 1.11 0.000% * 0.0957% (0.77 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB ILE 89 26.16 +/- 0.60 0.000% * 0.0992% (0.80 1.00 0.02 0.02) = 0.000% QB SER 13 - HB ILE 89 28.12 +/- 1.64 0.000% * 0.0938% (0.76 1.00 0.02 0.02) = 0.000% HA GLN 30 - HB ILE 89 20.72 +/- 0.93 0.001% * 0.0153% (0.12 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB VAL 43 18.29 +/- 0.69 0.002% * 0.0043% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1034 (1.74, 1.74, 34.76 ppm): 2 diagonal assignments: * HB ILE 89 - HB ILE 89 (0.64) kept HB VAL 43 - HB VAL 43 (0.04) kept Peak 1035 (0.63, 1.74, 34.76 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 5.44, residual support = 208.1: * O T QG2 ILE 89 - HB ILE 89 2.12 +/- 0.01 99.806% * 99.5317% (0.80 10.00 5.44 208.14) = 100.000% kept QG1 VAL 83 - HB ILE 89 6.20 +/- 0.14 0.160% * 0.0524% (0.42 1.00 0.02 0.02) = 0.000% T QG2 ILE 89 - HB VAL 43 9.32 +/- 0.43 0.014% * 0.2174% (0.17 10.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB VAL 43 9.41 +/- 0.73 0.015% * 0.0114% (0.09 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB VAL 43 11.19 +/- 0.26 0.005% * 0.0335% (0.03 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB ILE 89 21.39 +/- 0.38 0.000% * 0.1536% (0.12 10.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 1036 (1.22, 1.74, 34.76 ppm): 16 chemical-shift based assignments, quality = 0.801, support = 5.13, residual support = 208.1: * O T HG12 ILE 89 - HB ILE 89 2.73 +/- 0.05 99.812% * 98.9436% (0.80 10.00 5.13 208.14) = 100.000% kept T HG12 ILE 89 - HB VAL 43 13.18 +/- 0.58 0.008% * 0.2161% (0.17 10.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB VAL 43 9.08 +/- 0.65 0.084% * 0.0097% (0.08 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB ILE 89 11.81 +/- 0.70 0.017% * 0.0444% (0.36 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HB VAL 43 13.29 +/- 0.57 0.008% * 0.0888% (0.07 10.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB VAL 43 10.56 +/- 0.84 0.034% * 0.0081% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB VAL 43 11.80 +/- 1.05 0.018% * 0.0105% (0.09 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB ILE 89 18.60 +/- 0.78 0.001% * 0.0981% (0.79 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB VAL 43 12.26 +/- 0.60 0.013% * 0.0054% (0.04 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HB ILE 89 25.95 +/- 0.56 0.000% * 0.4068% (0.33 10.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB VAL 43 16.51 +/- 0.38 0.002% * 0.0214% (0.17 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB ILE 89 22.38 +/- 1.40 0.000% * 0.0482% (0.39 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB ILE 89 21.42 +/- 1.06 0.000% * 0.0371% (0.30 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB ILE 89 20.29 +/- 0.59 0.001% * 0.0247% (0.20 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB ILE 89 22.47 +/- 1.21 0.000% * 0.0305% (0.25 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB VAL 43 19.51 +/- 0.93 0.001% * 0.0067% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 1037 (3.87, 0.63, 17.89 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 208.1: * O T HA ILE 89 - QG2 ILE 89 2.25 +/- 0.05 99.955% * 99.5272% (1.00 10.00 5.98 208.14) = 100.000% kept HB3 SER 82 - QG2 ILE 89 8.89 +/- 0.23 0.027% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - QG2 ILE 89 10.18 +/- 1.29 0.016% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB THR 118 - QG2 ILE 89 15.62 +/- 0.33 0.001% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% HB THR 39 - QG2 ILE 89 20.62 +/- 0.99 0.000% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HB3 SER 37 - QG2 ILE 89 21.02 +/- 0.69 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QB SER 13 - QG2 ILE 89 22.89 +/- 1.33 0.000% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% HA GLN 30 - QG2 ILE 89 16.96 +/- 0.95 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 1038 (1.74, 0.63, 17.89 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 5.44, residual support = 208.1: * O T HB ILE 89 - QG2 ILE 89 2.12 +/- 0.01 99.943% * 99.0138% (0.80 10.00 5.44 208.14) = 100.000% kept T HB VAL 43 - QG2 ILE 89 9.32 +/- 0.43 0.014% * 0.2753% (0.22 10.00 0.02 0.02) = 0.000% QD LYS+ 81 - QG2 ILE 89 8.27 +/- 0.65 0.033% * 0.0217% (0.18 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QG2 ILE 89 9.99 +/- 0.38 0.009% * 0.0344% (0.28 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 99 - QG2 ILE 89 19.30 +/- 0.53 0.000% * 0.4641% (0.38 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - QG2 ILE 89 19.27 +/- 0.43 0.000% * 0.1908% (0.15 10.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 1039 (0.63, 0.63, 17.89 ppm): 1 diagonal assignment: * QG2 ILE 89 - QG2 ILE 89 (1.00) kept Peak 1040 (1.22, 0.63, 17.89 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.57, residual support = 208.1: * O T HG12 ILE 89 - QG2 ILE 89 3.13 +/- 0.05 99.753% * 99.3078% (1.00 10.00 5.57 208.14) = 100.000% kept HG2 LYS+ 74 - QG2 ILE 89 8.92 +/- 0.62 0.212% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QG2 ILE 89 13.53 +/- 0.70 0.016% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QG2 ILE 89 20.27 +/- 0.49 0.001% * 0.4083% (0.41 10.00 0.02 0.02) = 0.000% HG LEU 71 - QG2 ILE 89 17.84 +/- 1.27 0.003% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - QG2 ILE 89 16.98 +/- 0.94 0.004% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QG2 ILE 89 16.90 +/- 0.98 0.004% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QG2 ILE 89 16.28 +/- 0.66 0.005% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.02 A, kept. Peak 1041 (3.87, 1.22, 26.04 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 5.55, residual support = 208.1: * O T HA ILE 89 - HG12 ILE 89 2.75 +/- 0.03 98.632% * 98.5945% (1.00 10.00 5.55 208.14) = 99.995% kept T HB THR 39 - HG3 LYS+ 99 6.55 +/- 1.19 1.216% * 0.3859% (0.39 10.00 0.02 0.02) = 0.005% HB3 SER 82 - HG12 ILE 89 9.34 +/- 0.31 0.066% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HG3 LYS+ 99 9.80 +/- 1.47 0.070% * 0.0400% (0.41 1.00 0.02 0.02) = 0.000% HB THR 118 - HG3 LYS+ 99 14.39 +/- 0.46 0.005% * 0.0320% (0.32 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HG12 ILE 89 15.33 +/- 1.72 0.004% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% QB SER 13 - HG3 LYS+ 99 18.13 +/- 2.14 0.002% * 0.0378% (0.38 1.00 0.02 0.02) = 0.000% T HA ILE 89 - HG3 LYS+ 99 26.64 +/- 0.77 0.000% * 0.3999% (0.41 10.00 0.02 0.02) = 0.000% HB THR 118 - HG12 ILE 89 21.59 +/- 0.53 0.000% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% HA GLN 30 - HG3 LYS+ 99 15.27 +/- 1.12 0.004% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HB THR 39 - HG12 ILE 89 26.47 +/- 1.26 0.000% * 0.0952% (0.97 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HG12 ILE 89 26.71 +/- 1.06 0.000% * 0.0986% (1.00 1.00 0.02 0.02) = 0.000% HA GLN 30 - HG12 ILE 89 21.54 +/- 1.29 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB SER 13 - HG12 ILE 89 29.42 +/- 1.93 0.000% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HG3 LYS+ 99 27.62 +/- 1.28 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HG3 LYS+ 99 29.07 +/- 0.71 0.000% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 1042 (1.74, 1.22, 26.04 ppm): 12 chemical-shift based assignments, quality = 0.712, support = 5.25, residual support = 204.1: * O T HB ILE 89 - HG12 ILE 89 2.73 +/- 0.05 32.141% * 87.6661% (0.80 10.00 5.13 208.14) = 87.527% kept O T HB2 LYS+ 99 - HG3 LYS+ 99 2.67 +/- 0.26 42.117% * 6.8508% (0.06 10.00 6.44 175.63) = 8.963% kept O HB3 LYS+ 99 - HG3 LYS+ 99 2.91 +/- 0.21 25.713% * 4.3941% (0.15 1.00 5.27 175.63) = 3.510% kept T HB VAL 43 - HG12 ILE 89 13.18 +/- 0.58 0.003% * 0.2437% (0.22 10.00 0.02 0.02) = 0.000% QD LYS+ 81 - HG12 ILE 89 9.46 +/- 0.85 0.022% * 0.0192% (0.18 1.00 0.02 0.02) = 0.000% T HB VAL 43 - HG3 LYS+ 99 13.29 +/- 0.57 0.003% * 0.0989% (0.09 10.00 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 99 17.46 +/- 0.44 0.000% * 0.1235% (0.11 10.00 0.02 0.02) = 0.000% QG1 ILE 56 - HG12 ILE 89 14.99 +/- 0.57 0.001% * 0.0304% (0.28 1.00 0.02 0.02) = 0.000% T HB ILE 89 - HG3 LYS+ 99 25.95 +/- 0.56 0.000% * 0.3555% (0.32 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - HG12 ILE 89 24.85 +/- 0.53 0.000% * 0.1689% (0.15 10.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG12 ILE 89 24.87 +/- 0.61 0.000% * 0.0411% (0.38 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HG3 LYS+ 99 29.21 +/- 0.87 0.000% * 0.0078% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 1043 (0.63, 1.22, 26.04 ppm): 6 chemical-shift based assignments, quality = 0.997, support = 5.55, residual support = 207.5: * O T QG2 ILE 89 - HG12 ILE 89 3.13 +/- 0.05 66.473% * 98.8584% (1.00 10.00 5.57 208.14) = 99.678% kept QD1 LEU 104 - HG3 LYS+ 99 3.59 +/- 0.39 32.429% * 0.6524% (0.06 1.00 2.11 19.55) = 0.321% QG1 VAL 83 - HG12 ILE 89 6.29 +/- 0.36 1.095% * 0.0520% (0.53 1.00 0.02 0.02) = 0.001% T QG2 ILE 89 - HG3 LYS+ 99 20.27 +/- 0.49 0.001% * 0.4009% (0.41 10.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG3 LYS+ 99 19.52 +/- 0.76 0.001% * 0.0211% (0.21 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HG12 ILE 89 21.40 +/- 0.41 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1044 (1.22, 1.22, 26.04 ppm): 2 diagonal assignments: * HG12 ILE 89 - HG12 ILE 89 (1.00) kept HG3 LYS+ 99 - HG3 LYS+ 99 (0.17) kept Peak 1045 (4.46, 4.46, 56.09 ppm): 1 diagonal assignment: * HA GLN 90 - HA GLN 90 (0.96) kept Peak 1046 (2.15, 4.46, 56.09 ppm): 6 chemical-shift based assignments, quality = 0.785, support = 3.96, residual support = 92.1: * O T HB2 GLN 90 - HA GLN 90 2.57 +/- 0.25 99.973% * 98.5005% (0.78 10.00 3.96 92.15) = 100.000% kept T HB3 GLU- 79 - HA GLN 90 10.55 +/- 0.76 0.026% * 1.1636% (0.93 10.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLN 90 24.58 +/- 0.89 0.000% * 0.1164% (0.93 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLN 90 23.57 +/- 0.81 0.000% * 0.0746% (0.59 1.00 0.02 0.02) = 0.000% QB GLU- 36 - HA GLN 90 27.83 +/- 0.80 0.000% * 0.1206% (0.96 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLN 90 31.34 +/- 2.17 0.000% * 0.0243% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1047 (1.87, 4.46, 56.09 ppm): 13 chemical-shift based assignments, quality = 0.819, support = 3.97, residual support = 92.1: * O T HB3 GLN 90 - HA GLN 90 2.95 +/- 0.11 99.507% * 99.0333% (0.82 10.00 3.97 92.15) = 100.000% kept HB2 MET 92 - HA GLN 90 7.77 +/- 0.56 0.335% * 0.0577% (0.48 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA GLN 90 9.11 +/- 0.71 0.136% * 0.1063% (0.88 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA GLN 90 14.42 +/- 0.47 0.008% * 0.1122% (0.93 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLN 90 14.69 +/- 1.11 0.008% * 0.0719% (0.59 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLN 90 16.05 +/- 0.82 0.004% * 0.1094% (0.90 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLN 90 21.45 +/- 0.92 0.001% * 0.0767% (0.63 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLN 90 23.41 +/- 0.92 0.000% * 0.0767% (0.63 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA GLN 90 24.13 +/- 0.74 0.000% * 0.0906% (0.75 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA GLN 90 23.18 +/- 0.89 0.000% * 0.0671% (0.55 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLN 90 21.35 +/- 0.55 0.001% * 0.0366% (0.30 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA GLN 90 31.13 +/- 1.68 0.000% * 0.0990% (0.82 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLN 90 31.48 +/- 0.59 0.000% * 0.0624% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 1048 (2.27, 4.46, 56.09 ppm): 9 chemical-shift based assignments, quality = 0.879, support = 3.31, residual support = 92.1: * O T QG GLN 90 - HA GLN 90 2.46 +/- 0.29 99.866% * 99.3855% (0.88 10.00 3.31 92.15) = 100.000% kept HG3 MET 92 - HA GLN 90 7.95 +/- 0.89 0.129% * 0.0171% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLN 90 14.56 +/- 0.94 0.003% * 0.1098% (0.97 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA GLN 90 20.31 +/- 1.07 0.000% * 0.1048% (0.93 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLN 90 22.79 +/- 0.75 0.000% * 0.0627% (0.55 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HA GLN 90 26.10 +/- 1.44 0.000% * 0.1106% (0.98 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA GLN 90 27.13 +/- 1.71 0.000% * 0.1086% (0.96 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLN 90 22.92 +/- 0.87 0.000% * 0.0247% (0.22 1.00 0.02 0.02) = 0.000% QB MET 11 - HA GLN 90 34.32 +/- 2.01 0.000% * 0.0761% (0.67 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 1049 (4.46, 2.15, 31.73 ppm): 10 chemical-shift based assignments, quality = 0.785, support = 3.96, residual support = 92.1: * O T HA GLN 90 - HB2 GLN 90 2.57 +/- 0.25 99.965% * 98.8405% (0.78 10.00 3.96 92.15) = 100.000% kept T HA GLN 90 - HB3 GLU- 79 10.55 +/- 0.76 0.026% * 0.7153% (0.57 10.00 0.02 0.02) = 0.000% HA ALA 110 - HB2 GLN 90 15.53 +/- 0.46 0.002% * 0.0931% (0.74 1.00 0.02 0.02) = 0.000% HA PHE 55 - HB2 GLN 90 18.61 +/- 1.17 0.001% * 0.0999% (0.79 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB3 GLU- 79 16.15 +/- 0.91 0.002% * 0.0355% (0.28 1.00 0.02 0.02) = 0.000% HA ALA 110 - HB3 GLU- 79 17.77 +/- 0.73 0.001% * 0.0674% (0.53 1.00 0.02 0.02) = 0.000% HA PHE 55 - HB3 GLU- 79 19.16 +/- 0.86 0.001% * 0.0723% (0.57 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB2 GLN 90 21.50 +/- 0.51 0.000% * 0.0491% (0.39 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB2 GLN 90 19.12 +/- 0.47 0.001% * 0.0156% (0.12 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB3 GLU- 79 20.04 +/- 0.81 0.001% * 0.0113% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1050 (2.15, 2.15, 31.73 ppm): 2 diagonal assignments: * HB2 GLN 90 - HB2 GLN 90 (0.64) kept HB3 GLU- 79 - HB3 GLU- 79 (0.55) kept Peak 1051 (1.87, 2.15, 31.73 ppm): 26 chemical-shift based assignments, quality = 0.669, support = 3.99, residual support = 92.1: * O T HB3 GLN 90 - HB2 GLN 90 1.75 +/- 0.00 99.961% * 96.7995% (0.67 10.00 3.99 92.15) = 100.000% kept QB LYS+ 81 - HB3 GLU- 79 7.15 +/- 0.29 0.022% * 0.0752% (0.52 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 GLN 90 8.50 +/- 0.97 0.010% * 0.0564% (0.39 1.00 0.02 0.02) = 0.000% T HB3 GLN 90 - HB3 GLU- 79 13.18 +/- 0.75 0.001% * 0.7005% (0.48 10.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 GLN 90 10.22 +/- 0.41 0.003% * 0.1039% (0.72 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB3 GLU- 79 13.99 +/- 2.31 0.001% * 0.0408% (0.28 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB3 GLU- 79 13.65 +/- 0.95 0.000% * 0.0543% (0.37 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 GLN 90 15.35 +/- 0.65 0.000% * 0.1096% (0.76 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 GLN 90 15.46 +/- 1.69 0.000% * 0.0703% (0.49 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB3 GLU- 79 16.37 +/- 0.78 0.000% * 0.0793% (0.55 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 GLN 90 17.12 +/- 0.60 0.000% * 0.1070% (0.74 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB3 GLU- 79 15.65 +/- 1.56 0.000% * 0.0509% (0.35 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB3 GLU- 79 17.20 +/- 1.16 0.000% * 0.0774% (0.53 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB3 GLU- 79 17.17 +/- 0.84 0.000% * 0.0641% (0.44 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - HB2 GLN 90 33.07 +/- 1.60 0.000% * 0.9680% (0.67 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 GLN 90 23.65 +/- 0.90 0.000% * 0.0750% (0.52 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB3 GLU- 79 20.08 +/- 0.85 0.000% * 0.0259% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB3 GLU- 79 22.68 +/- 1.66 0.000% * 0.0475% (0.33 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB3 GLU- 79 22.86 +/- 1.02 0.000% * 0.0543% (0.37 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 GLN 90 24.76 +/- 0.46 0.000% * 0.0750% (0.52 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB2 GLN 90 24.56 +/- 0.78 0.000% * 0.0656% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 GLN 90 26.09 +/- 0.71 0.000% * 0.0886% (0.61 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 GLN 90 22.54 +/- 0.97 0.000% * 0.0358% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB3 GLU- 79 25.70 +/- 2.05 0.000% * 0.0701% (0.48 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB3 GLU- 79 25.83 +/- 0.49 0.000% * 0.0441% (0.30 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 GLN 90 33.37 +/- 0.46 0.000% * 0.0610% (0.42 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1052 (2.27, 2.15, 31.73 ppm): 18 chemical-shift based assignments, quality = 0.718, support = 3.63, residual support = 92.1: * O T QG GLN 90 - HB2 GLN 90 2.33 +/- 0.07 99.862% * 96.7466% (0.72 10.00 3.63 92.15) = 100.000% kept T QG GLN 90 - HB3 GLU- 79 10.69 +/- 0.74 0.012% * 0.7002% (0.52 10.00 0.02 0.02) = 0.000% HG3 MET 92 - HB2 GLN 90 8.20 +/- 1.60 0.110% * 0.0166% (0.12 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB3 GLU- 79 11.34 +/- 0.57 0.008% * 0.0774% (0.57 1.00 0.02 0.02) = 0.000% T HB2 GLU- 29 - HB3 GLU- 79 14.27 +/- 0.78 0.002% * 0.1738% (0.13 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 GLU- 79 14.43 +/- 0.71 0.002% * 0.0739% (0.55 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 GLN 90 16.50 +/- 0.74 0.001% * 0.1069% (0.79 1.00 0.02 0.02) = 0.000% T QB MET 11 - HB3 GLU- 79 26.22 +/- 2.40 0.000% * 0.5363% (0.40 10.00 0.02 0.02) = 0.000% QG GLU- 14 - HB3 GLU- 79 19.07 +/- 1.66 0.000% * 0.0765% (0.57 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB3 GLU- 79 19.16 +/- 1.31 0.000% * 0.0779% (0.58 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB3 GLU- 79 15.04 +/- 1.54 0.002% * 0.0120% (0.09 1.00 0.02 0.02) = 0.000% T HB2 GLU- 29 - HB2 GLN 90 25.09 +/- 0.94 0.000% * 0.2402% (0.18 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 GLN 90 22.35 +/- 0.92 0.000% * 0.1020% (0.76 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 GLU- 79 22.12 +/- 0.85 0.000% * 0.0442% (0.33 1.00 0.02 0.02) = 0.000% T QB MET 11 - HB2 GLN 90 36.23 +/- 2.02 0.000% * 0.7410% (0.55 10.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 GLN 90 24.05 +/- 0.54 0.000% * 0.0611% (0.45 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB2 GLN 90 28.01 +/- 1.39 0.000% * 0.1076% (0.80 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB2 GLN 90 29.06 +/- 1.77 0.000% * 0.1057% (0.78 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1053 (4.46, 1.87, 31.73 ppm): 5 chemical-shift based assignments, quality = 0.819, support = 3.97, residual support = 92.1: * O T HA GLN 90 - HB3 GLN 90 2.95 +/- 0.11 99.989% * 99.7400% (0.82 10.00 3.97 92.15) = 100.000% kept HA ALA 110 - HB3 GLN 90 14.98 +/- 0.68 0.006% * 0.0939% (0.77 1.00 0.02 0.02) = 0.000% HA PHE 55 - HB3 GLN 90 18.27 +/- 1.69 0.002% * 0.1009% (0.83 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB3 GLN 90 21.29 +/- 0.30 0.001% * 0.0495% (0.41 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB3 GLN 90 18.56 +/- 0.23 0.002% * 0.0157% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1054 (2.15, 1.87, 31.73 ppm): 6 chemical-shift based assignments, quality = 0.669, support = 3.99, residual support = 92.1: * O T HB2 GLN 90 - HB3 GLN 90 1.75 +/- 0.00 99.999% * 98.2851% (0.67 10.00 3.99 92.15) = 100.000% kept T HB3 GLU- 79 - HB3 GLN 90 13.18 +/- 0.75 0.001% * 1.1611% (0.79 10.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HB3 GLN 90 27.03 +/- 0.89 0.000% * 0.1161% (0.79 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HB3 GLN 90 25.99 +/- 0.91 0.000% * 0.0744% (0.51 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 38 - HB3 GLN 90 33.22 +/- 2.07 0.000% * 0.2429% (0.17 10.00 0.02 0.02) = 0.000% QB GLU- 36 - HB3 GLN 90 29.75 +/- 0.77 0.000% * 0.1203% (0.82 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1055 (1.87, 1.87, 31.73 ppm): 1 diagonal assignment: * HB3 GLN 90 - HB3 GLN 90 (0.70) kept Peak 1056 (2.27, 1.87, 31.73 ppm): 9 chemical-shift based assignments, quality = 0.749, support = 3.63, residual support = 92.1: * O T QG GLN 90 - HB3 GLN 90 2.46 +/- 0.06 99.719% * 99.3855% (0.75 10.00 3.63 92.15) = 100.000% kept HG3 MET 92 - HB3 GLN 90 7.67 +/- 1.81 0.279% * 0.0171% (0.13 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB3 GLN 90 16.35 +/- 0.56 0.001% * 0.1098% (0.83 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 GLN 90 22.30 +/- 0.85 0.000% * 0.1048% (0.79 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 GLN 90 23.63 +/- 0.78 0.000% * 0.0627% (0.47 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB3 GLN 90 28.03 +/- 1.29 0.000% * 0.1106% (0.83 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB3 GLN 90 29.22 +/- 1.64 0.000% * 0.1086% (0.82 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 GLN 90 25.37 +/- 0.88 0.000% * 0.0247% (0.19 1.00 0.02 0.02) = 0.000% QB MET 11 - HB3 GLN 90 36.40 +/- 1.93 0.000% * 0.0761% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 1057 (4.46, 2.27, 34.07 ppm): 5 chemical-shift based assignments, quality = 0.879, support = 3.31, residual support = 92.1: * O T HA GLN 90 - QG GLN 90 2.46 +/- 0.29 99.994% * 99.7400% (0.88 10.00 3.31 92.15) = 100.000% kept HA ALA 110 - QG GLN 90 14.77 +/- 0.55 0.003% * 0.0939% (0.83 1.00 0.02 0.02) = 0.000% HA PHE 55 - QG GLN 90 17.59 +/- 1.04 0.001% * 0.1009% (0.89 1.00 0.02 0.02) = 0.000% HA VAL 42 - QG GLN 90 19.20 +/- 0.84 0.001% * 0.0495% (0.44 1.00 0.02 0.02) = 0.000% HA VAL 107 - QG GLN 90 17.69 +/- 0.65 0.001% * 0.0157% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1058 (2.15, 2.27, 34.07 ppm): 6 chemical-shift based assignments, quality = 0.718, support = 3.63, residual support = 92.1: * O T HB2 GLN 90 - QG GLN 90 2.33 +/- 0.07 99.988% * 97.8434% (0.72 10.00 3.63 92.15) = 100.000% kept T HB3 GLU- 79 - QG GLN 90 10.69 +/- 0.74 0.012% * 1.1559% (0.85 10.00 0.02 0.02) = 0.000% T HG3 GLU- 29 - QG GLN 90 21.99 +/- 1.29 0.000% * 0.7411% (0.54 10.00 0.02 0.02) = 0.000% HB3 GLU- 29 - QG GLN 90 23.07 +/- 1.26 0.000% * 0.1156% (0.85 1.00 0.02 0.02) = 0.000% QB GLU- 36 - QG GLN 90 25.97 +/- 1.10 0.000% * 0.1198% (0.88 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - QG GLN 90 29.40 +/- 2.01 0.000% * 0.0242% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 1059 (1.87, 2.27, 34.07 ppm): 13 chemical-shift based assignments, quality = 0.749, support = 3.63, residual support = 92.1: * O T HB3 GLN 90 - QG GLN 90 2.46 +/- 0.06 99.795% * 98.5216% (0.75 10.00 3.63 92.15) = 99.999% kept T HB2 MET 92 - QG GLN 90 8.42 +/- 1.18 0.102% * 0.5741% (0.44 10.00 0.02 0.02) = 0.001% QB LYS+ 81 - QG GLN 90 8.03 +/- 0.69 0.095% * 0.1058% (0.80 1.00 0.02 0.02) = 0.000% HB ILE 56 - QG GLN 90 14.61 +/- 0.67 0.002% * 0.1116% (0.85 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG GLN 90 14.67 +/- 1.35 0.003% * 0.0715% (0.54 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QG GLN 90 15.56 +/- 0.70 0.002% * 0.1089% (0.83 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG GLN 90 20.54 +/- 1.15 0.000% * 0.0763% (0.58 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QG GLN 90 22.81 +/- 1.00 0.000% * 0.0901% (0.69 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG GLN 90 21.90 +/- 0.91 0.000% * 0.0668% (0.51 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG GLN 90 22.46 +/- 0.74 0.000% * 0.0763% (0.58 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLN 90 20.85 +/- 0.82 0.000% * 0.0364% (0.28 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG GLN 90 29.23 +/- 1.60 0.000% * 0.0985% (0.75 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG GLN 90 29.91 +/- 0.55 0.000% * 0.0621% (0.47 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 1060 (2.27, 2.27, 34.07 ppm): 1 diagonal assignment: * QG GLN 90 - QG GLN 90 (0.80) kept Peak 1061 (4.49, 4.49, 51.73 ppm): 1 diagonal assignment: * HA ALA 91 - HA ALA 91 (1.00) kept Peak 1062 (1.25, 4.49, 51.73 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 2.32, residual support = 14.4: * O T QB ALA 91 - HA ALA 91 2.14 +/- 0.01 99.961% * 98.3255% (1.00 10.00 2.32 14.35) = 100.000% kept QG2 ILE 56 - HA ALA 91 8.76 +/- 1.38 0.033% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ALA 91 12.38 +/- 2.03 0.004% * 0.0596% (0.61 1.00 0.02 0.02) = 0.000% T QG2 THR 23 - HA ALA 91 15.91 +/- 1.31 0.001% * 0.2189% (0.22 10.00 0.02 0.02) = 0.000% T QG2 THR 39 - HA ALA 91 22.82 +/- 0.98 0.000% * 0.9833% (1.00 10.00 0.02 0.02) = 0.000% QB ALA 34 - HA ALA 91 20.08 +/- 0.64 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA ALA 91 22.42 +/- 1.67 0.000% * 0.0821% (0.84 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA ALA 91 24.60 +/- 1.52 0.000% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA ALA 91 26.83 +/- 0.56 0.000% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ALA 91 30.13 +/- 2.02 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 1063 (4.49, 1.25, 21.56 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 2.32, residual support = 14.4: * O T HA ALA 91 - QB ALA 91 2.14 +/- 0.01 99.792% * 99.0540% (1.00 10.00 2.32 14.35) = 100.000% kept HA PRO 52 - QB ALA 91 8.57 +/- 2.68 0.121% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HA TRP 27 - QG2 THR 23 7.50 +/- 0.48 0.064% * 0.0096% (0.10 1.00 0.02 2.16) = 0.000% HA VAL 107 - QB ALA 91 12.34 +/- 1.32 0.003% * 0.0956% (0.97 1.00 0.02 0.02) = 0.000% HA ALA 110 - QB ALA 91 9.42 +/- 0.34 0.014% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA TRP 27 - QG2 THR 39 12.23 +/- 1.18 0.003% * 0.0432% (0.44 1.00 0.02 0.02) = 0.000% T HA ALA 91 - QG2 THR 23 15.91 +/- 1.31 0.001% * 0.1041% (0.11 10.00 0.02 0.02) = 0.000% HA TRP 27 - QB ALA 91 16.75 +/- 0.79 0.000% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% T HA ALA 91 - QG2 THR 39 22.82 +/- 0.98 0.000% * 0.4678% (0.47 10.00 0.02 0.02) = 0.000% HA VAL 107 - QG2 THR 39 15.85 +/- 0.35 0.001% * 0.0451% (0.46 1.00 0.02 0.02) = 0.000% HA ALA 110 - QG2 THR 39 19.02 +/- 0.59 0.000% * 0.0093% (0.09 1.00 0.02 0.02) = 0.000% HA VAL 107 - QG2 THR 23 21.32 +/- 0.41 0.000% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HA PRO 52 - QG2 THR 39 23.38 +/- 0.66 0.000% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HA PRO 52 - QG2 THR 23 20.96 +/- 0.54 0.000% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% HA ALA 110 - QG2 THR 23 20.52 +/- 0.53 0.000% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 1064 (1.25, 1.25, 21.56 ppm): 3 diagonal assignments: * QB ALA 91 - QB ALA 91 (1.00) kept QG2 THR 39 - QG2 THR 39 (0.47) kept QG2 THR 23 - QG2 THR 23 (0.02) kept Peak 1065 (5.07, 3.58, 50.24 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 5.31, residual support = 131.5: * O T HA PRO 93 - HD2 PRO 93 3.98 +/- 0.00 100.000% *100.0000% (0.73 10.00 5.31 131.47) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1066 (2.06, 3.58, 50.24 ppm): 11 chemical-shift based assignments, quality = 0.726, support = 5.4, residual support = 131.4: * O T HB2 PRO 93 - HD2 PRO 93 4.04 +/- 0.00 61.815% * 99.2584% (0.73 10.00 5.40 131.47) = 99.979% kept HG3 PRO 52 - HD2 PRO 93 4.61 +/- 0.99 36.242% * 0.0306% (0.22 1.00 0.02 0.66) = 0.018% HB VAL 108 - HD2 PRO 93 7.60 +/- 0.63 1.716% * 0.0795% (0.58 1.00 0.02 0.02) = 0.002% HB2 ARG+ 54 - HD2 PRO 93 11.25 +/- 0.61 0.141% * 0.0861% (0.63 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HD2 PRO 93 12.62 +/- 0.43 0.068% * 0.0306% (0.22 1.00 0.02 0.02) = 0.000% HB ILE 119 - HD2 PRO 93 16.57 +/- 0.60 0.013% * 0.0562% (0.41 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD2 PRO 93 23.41 +/- 1.05 0.002% * 0.2760% (0.20 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD2 PRO 93 22.69 +/- 0.91 0.002% * 0.0562% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD2 PRO 93 27.23 +/- 0.24 0.001% * 0.0483% (0.35 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HD2 PRO 93 28.69 +/- 1.85 0.000% * 0.0373% (0.27 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HD2 PRO 93 37.66 +/- 2.33 0.000% * 0.0408% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1067 (1.81, 3.58, 50.24 ppm): 10 chemical-shift based assignments, quality = 0.726, support = 4.0, residual support = 131.5: * O T HG2 PRO 93 - HD2 PRO 93 2.30 +/- 0.00 97.538% * 99.4388% (0.73 10.00 4.00 131.47) = 99.999% kept HB3 PRO 52 - HD2 PRO 93 4.57 +/- 0.65 2.460% * 0.0307% (0.22 1.00 0.02 0.66) = 0.001% QB LYS+ 66 - HD2 PRO 93 18.46 +/- 0.54 0.000% * 0.0892% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HD2 PRO 93 18.35 +/- 0.45 0.000% * 0.0831% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 PRO 93 17.78 +/- 0.38 0.000% * 0.0563% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD2 PRO 93 19.81 +/- 0.88 0.000% * 0.0722% (0.53 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD2 PRO 93 21.14 +/- 0.38 0.000% * 0.0918% (0.67 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 PRO 93 22.20 +/- 0.48 0.000% * 0.0796% (0.58 1.00 0.02 0.02) = 0.000% HG LEU 123 - HD2 PRO 93 21.50 +/- 0.81 0.000% * 0.0307% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD2 PRO 93 22.86 +/- 0.89 0.000% * 0.0276% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 1068 (3.58, 3.58, 50.24 ppm): 1 diagonal assignment: * HD2 PRO 93 - HD2 PRO 93 (0.53) kept Peak 1069 (3.34, 3.58, 50.24 ppm): 6 chemical-shift based assignments, quality = 0.651, support = 4.0, residual support = 131.5: * O T HD3 PRO 93 - HD2 PRO 93 1.75 +/- 0.00 99.925% * 98.6805% (0.65 10.00 4.00 131.47) = 100.000% kept HB3 CYS 53 - HD2 PRO 93 6.66 +/- 1.07 0.057% * 0.1091% (0.72 1.00 0.02 0.02) = 0.000% QB PHE 55 - HD2 PRO 93 8.03 +/- 0.89 0.015% * 0.0881% (0.58 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HD2 PRO 93 10.58 +/- 0.45 0.002% * 0.0579% (0.38 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HD2 PRO 93 12.99 +/- 0.76 0.001% * 0.1100% (0.73 1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HD2 PRO 93 24.29 +/- 0.60 0.000% * 0.9545% (0.63 10.00 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 1070 (5.07, 3.34, 50.24 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 5.31, residual support = 131.5: * O T HA PRO 93 - HD3 PRO 93 3.79 +/- 0.00 99.997% * 99.8223% (0.90 10.00 5.31 131.47) = 100.000% kept T HA PRO 93 - HD3 PRO 68 21.49 +/- 0.71 0.003% * 0.1777% (0.16 10.00 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1071 (2.06, 3.34, 50.24 ppm): 22 chemical-shift based assignments, quality = 0.881, support = 5.3, residual support = 128.1: * O T HB2 PRO 93 - HD3 PRO 93 3.53 +/- 0.00 45.477% * 95.2208% (0.90 10.00 5.40 131.47) = 97.401% kept HG3 PRO 52 - HD3 PRO 93 3.59 +/- 1.17 54.166% * 2.1315% (0.28 1.00 1.45 0.66) = 2.597% kept T HB2 ARG+ 54 - HD3 PRO 93 10.24 +/- 0.72 0.079% * 0.8260% (0.78 10.00 0.02 0.02) = 0.001% HB VAL 108 - HD3 PRO 93 9.07 +/- 0.68 0.187% * 0.0762% (0.72 1.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HD3 PRO 68 14.30 +/- 1.12 0.013% * 0.0636% (0.06 10.00 0.02 0.02) = 0.000% HG2 PRO 58 - HD3 PRO 93 12.50 +/- 0.39 0.023% * 0.0294% (0.28 1.00 0.02 0.02) = 0.000% HB ILE 119 - HD3 PRO 68 12.20 +/- 0.84 0.026% * 0.0096% (0.09 1.00 0.02 0.02) = 0.000% HB ILE 119 - HD3 PRO 93 17.27 +/- 0.45 0.004% * 0.0539% (0.51 1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HD3 PRO 68 19.62 +/- 3.05 0.003% * 0.0697% (0.07 10.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD3 PRO 93 23.19 +/- 1.10 0.001% * 0.2647% (0.25 10.00 0.02 0.02) = 0.000% T HB2 PRO 93 - HD3 PRO 68 21.30 +/- 0.56 0.001% * 0.1695% (0.16 10.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD3 PRO 68 17.77 +/- 1.00 0.003% * 0.0471% (0.04 10.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HD3 PRO 68 23.08 +/- 0.57 0.001% * 0.1470% (0.14 10.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HD3 PRO 93 28.27 +/- 1.84 0.000% * 0.3574% (0.34 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 PRO 68 15.89 +/- 0.79 0.006% * 0.0096% (0.09 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 PRO 68 16.54 +/- 1.45 0.005% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 PRO 93 22.59 +/- 0.90 0.001% * 0.0539% (0.51 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HD3 PRO 68 16.66 +/- 0.71 0.004% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HD3 PRO 93 37.36 +/- 2.28 0.000% * 0.3915% (0.37 10.00 0.02 0.02) = 0.000% HB VAL 108 - HD3 PRO 68 21.83 +/- 0.73 0.001% * 0.0136% (0.13 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 PRO 93 28.05 +/- 0.27 0.000% * 0.0463% (0.44 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HD3 PRO 68 25.72 +/- 1.24 0.000% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.02 A, kept. Peak 1072 (1.81, 3.34, 50.24 ppm): 20 chemical-shift based assignments, quality = 0.877, support = 3.9, residual support = 127.3: * O T HG2 PRO 93 - HD3 PRO 93 2.91 +/- 0.00 72.554% * 89.5475% (0.90 10.00 4.00 131.47) = 96.826% kept T HB3 PRO 52 - HD3 PRO 93 4.02 +/- 1.03 21.989% * 9.6812% (0.28 10.00 0.70 0.66) = 3.173% kept QB LYS+ 66 - HD3 PRO 68 4.66 +/- 0.34 4.563% * 0.0143% (0.14 1.00 0.02 0.02) = 0.001% QB LYS+ 65 - HD3 PRO 68 6.62 +/- 0.94 0.724% * 0.0133% (0.13 1.00 0.02 0.02) = 0.000% HG LEU 123 - HD3 PRO 68 8.89 +/- 0.82 0.103% * 0.0049% (0.05 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD3 PRO 68 11.39 +/- 0.57 0.022% * 0.0128% (0.13 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD3 PRO 68 11.09 +/- 1.06 0.029% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HD3 PRO 93 18.27 +/- 0.31 0.001% * 0.0748% (0.75 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD3 PRO 68 13.76 +/- 1.13 0.008% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD3 PRO 93 18.77 +/- 0.41 0.001% * 0.0803% (0.80 1.00 0.02 0.02) = 0.000% T HG2 PRO 93 - HD3 PRO 68 22.67 +/- 0.78 0.000% * 0.1594% (0.16 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 PRO 93 18.82 +/- 0.40 0.001% * 0.0507% (0.51 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD3 PRO 93 20.24 +/- 0.83 0.001% * 0.0650% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD3 PRO 68 16.45 +/- 1.14 0.003% * 0.0147% (0.15 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD3 PRO 93 22.13 +/- 0.34 0.000% * 0.0827% (0.83 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD3 PRO 93 22.38 +/- 0.47 0.000% * 0.0717% (0.72 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 PRO 68 18.33 +/- 1.29 0.001% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HD3 PRO 68 24.32 +/- 0.95 0.000% * 0.0492% (0.05 10.00 0.02 0.02) = 0.000% HG LEU 123 - HD3 PRO 93 22.14 +/- 0.75 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD3 PRO 93 22.42 +/- 0.81 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 1073 (3.58, 3.34, 50.24 ppm): 6 chemical-shift based assignments, quality = 0.651, support = 4.0, residual support = 131.5: * O T HD2 PRO 93 - HD3 PRO 93 1.75 +/- 0.00 99.997% * 99.5607% (0.65 10.00 4.00 131.47) = 100.000% kept HA THR 77 - HD3 PRO 93 10.19 +/- 0.43 0.003% * 0.1230% (0.80 1.00 0.02 0.02) = 0.000% HB2 TRP 27 - HD3 PRO 93 19.21 +/- 0.68 0.000% * 0.0996% (0.65 1.00 0.02 0.02) = 0.000% T HD2 PRO 93 - HD3 PRO 68 24.29 +/- 0.60 0.000% * 0.1772% (0.12 10.00 0.02 0.02) = 0.000% HB2 TRP 27 - HD3 PRO 68 21.48 +/- 0.58 0.000% * 0.0177% (0.12 1.00 0.02 0.02) = 0.000% HA THR 77 - HD3 PRO 68 25.55 +/- 0.54 0.000% * 0.0219% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 1074 (3.34, 3.34, 50.24 ppm): 2 diagonal assignments: * HD3 PRO 93 - HD3 PRO 93 (0.80) kept HD3 PRO 68 - HD3 PRO 68 (0.14) kept Peak 1075 (5.07, 5.07, 63.17 ppm): 1 diagonal assignment: * HA PRO 93 - HA PRO 93 (1.00) kept Peak 1076 (2.06, 5.07, 63.17 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 131.5: * O T HB2 PRO 93 - HA PRO 93 2.30 +/- 0.00 99.436% * 99.2584% (1.00 10.00 5.98 131.47) = 100.000% kept HG3 PRO 52 - HA PRO 93 6.53 +/- 1.53 0.446% * 0.0306% (0.31 1.00 0.02 0.66) = 0.000% HB VAL 108 - HA PRO 93 7.63 +/- 0.87 0.100% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA PRO 93 11.16 +/- 1.15 0.010% * 0.0861% (0.87 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA PRO 93 11.69 +/- 1.08 0.007% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HA PRO 93 19.75 +/- 1.12 0.000% * 0.2760% (0.28 10.00 0.02 0.02) = 0.000% HB ILE 119 - HA PRO 93 15.43 +/- 0.81 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA PRO 93 19.06 +/- 0.89 0.000% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA PRO 93 24.63 +/- 0.32 0.000% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HA PRO 93 25.09 +/- 1.64 0.000% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HA PRO 93 34.03 +/- 2.30 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 1077 (1.81, 5.07, 63.17 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 131.5: * O T HG2 PRO 93 - HA PRO 93 3.97 +/- 0.00 92.109% * 99.4388% (1.00 10.00 5.31 131.47) = 99.997% kept HB3 PRO 52 - HA PRO 93 6.51 +/- 1.05 7.780% * 0.0307% (0.31 1.00 0.02 0.66) = 0.003% QB LYS+ 65 - HA PRO 93 16.04 +/- 0.57 0.022% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA PRO 93 16.36 +/- 0.60 0.019% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA PRO 93 15.78 +/- 0.48 0.024% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA PRO 93 16.60 +/- 0.81 0.018% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA PRO 93 18.71 +/- 0.43 0.009% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA PRO 93 19.43 +/- 0.27 0.007% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA PRO 93 19.86 +/- 0.96 0.006% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA PRO 93 19.47 +/- 0.58 0.007% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 1078 (3.58, 5.07, 63.17 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 5.31, residual support = 131.5: * O T HD2 PRO 93 - HA PRO 93 3.98 +/- 0.00 99.066% * 99.7770% (0.73 10.00 5.31 131.47) = 99.999% kept HA THR 77 - HA PRO 93 8.77 +/- 0.45 0.910% * 0.1232% (0.90 1.00 0.02 0.02) = 0.001% HB2 TRP 27 - HA PRO 93 16.09 +/- 0.82 0.024% * 0.0998% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.42 A, kept. Peak 1079 (3.34, 5.07, 63.17 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 5.31, residual support = 131.4: * O T HD3 PRO 93 - HA PRO 93 3.79 +/- 0.00 83.919% * 98.6805% (0.90 10.00 5.31 131.47) = 99.979% kept HB3 CYS 53 - HA PRO 93 5.23 +/- 0.55 14.322% * 0.1091% (0.99 1.00 0.02 0.02) = 0.019% QB PHE 55 - HA PRO 93 8.60 +/- 1.31 1.054% * 0.0881% (0.80 1.00 0.02 0.02) = 0.001% HB2 PHE 59 - HA PRO 93 8.82 +/- 0.87 0.632% * 0.0579% (0.53 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HA PRO 93 12.64 +/- 1.05 0.071% * 0.1100% (1.00 1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HA PRO 93 21.49 +/- 0.71 0.003% * 0.9545% (0.87 10.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.05 A, kept. Peak 1081 (2.06, 2.06, 34.10 ppm): 2 diagonal assignments: * HB2 PRO 93 - HB2 PRO 93 (1.00) kept HG3 GLN 30 - HG3 GLN 30 (0.02) kept Peak 1082 (1.81, 2.06, 34.10 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 131.4: * O T HG2 PRO 93 - HB2 PRO 93 2.96 +/- 0.00 88.905% * 99.0260% (1.00 10.00 5.40 131.47) = 99.963% kept T HB3 PRO 52 - HB2 PRO 93 4.96 +/- 1.14 10.539% * 0.3056% (0.31 10.00 0.02 0.66) = 0.037% HB2 LEU 71 - HG3 GLN 30 7.60 +/- 0.81 0.401% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HB VAL 41 - HG3 GLN 30 9.47 +/- 1.08 0.105% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% T HB3 GLN 17 - HG3 GLN 30 12.47 +/- 1.35 0.021% * 0.0215% (0.02 10.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB2 PRO 93 15.34 +/- 0.31 0.005% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB2 PRO 93 15.92 +/- 0.43 0.004% * 0.0888% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB2 PRO 93 17.82 +/- 0.95 0.002% * 0.0719% (0.73 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 PRO 93 17.29 +/- 0.53 0.002% * 0.0561% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 PRO 93 19.58 +/- 0.82 0.001% * 0.0793% (0.80 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 PRO 93 20.57 +/- 0.30 0.001% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 123 - HB2 PRO 93 19.27 +/- 0.91 0.001% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HB2 PRO 93 19.29 +/- 1.03 0.001% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% T HG2 PRO 93 - HG3 GLN 30 23.12 +/- 1.34 0.000% * 0.0772% (0.08 10.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 GLN 30 16.87 +/- 1.04 0.003% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG3 GLN 30 17.57 +/- 0.89 0.002% * 0.0071% (0.07 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 GLN 30 17.50 +/- 0.83 0.002% * 0.0069% (0.07 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 GLN 30 16.88 +/- 0.93 0.003% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 GLN 30 23.79 +/- 0.90 0.000% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 GLN 30 25.25 +/- 1.27 0.000% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.06 A, kept. Peak 1083 (3.58, 2.06, 34.10 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 5.4, residual support = 131.5: * O T HD2 PRO 93 - HB2 PRO 93 4.04 +/- 0.00 91.595% * 99.6822% (0.73 10.00 5.40 131.47) = 99.999% kept HB2 TRP 27 - HG3 GLN 30 6.68 +/- 1.19 7.967% * 0.0078% (0.06 1.00 0.02 0.02) = 0.001% HA THR 77 - HB2 PRO 93 10.21 +/- 0.86 0.402% * 0.1231% (0.90 1.00 0.02 0.02) = 0.001% HB2 TRP 27 - HB2 PRO 93 17.60 +/- 1.27 0.015% * 0.0997% (0.73 1.00 0.02 0.02) = 0.000% T HD2 PRO 93 - HG3 GLN 30 23.41 +/- 1.05 0.002% * 0.0777% (0.06 10.00 0.02 0.02) = 0.000% HA THR 77 - HG3 GLN 30 16.87 +/- 1.12 0.018% * 0.0096% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 1084 (3.34, 2.06, 34.10 ppm): 12 chemical-shift based assignments, quality = 0.896, support = 5.39, residual support = 131.4: * O T HD3 PRO 93 - HB2 PRO 93 3.53 +/- 0.00 58.567% * 97.4649% (0.90 10.00 5.40 131.47) = 99.923% kept HB3 CYS 53 - HB2 PRO 93 4.00 +/- 0.73 36.197% * 0.1077% (0.99 1.00 0.02 0.02) = 0.068% QB PHE 55 - HB2 PRO 93 6.74 +/- 1.44 4.515% * 0.0870% (0.80 1.00 0.02 0.02) = 0.007% T HD2 ARG+ 54 - HB2 PRO 93 10.77 +/- 0.77 0.087% * 1.0868% (1.00 10.00 0.02 0.02) = 0.002% HB2 PHE 59 - HB2 PRO 93 7.80 +/- 0.59 0.624% * 0.0572% (0.53 1.00 0.02 0.02) = 0.001% T HD3 PRO 68 - HB2 PRO 93 21.30 +/- 0.56 0.001% * 0.9427% (0.87 10.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HG3 GLN 30 17.77 +/- 1.00 0.004% * 0.0735% (0.07 10.00 0.02 0.02) = 0.000% T HD3 PRO 93 - HG3 GLN 30 23.19 +/- 1.10 0.001% * 0.0759% (0.07 10.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG3 GLN 30 25.90 +/- 1.82 0.000% * 0.0847% (0.08 10.00 0.02 0.02) = 0.000% HB3 CYS 53 - HG3 GLN 30 20.78 +/- 1.13 0.002% * 0.0084% (0.08 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 GLN 30 20.15 +/- 1.03 0.002% * 0.0045% (0.04 1.00 0.02 0.02) = 0.000% QB PHE 55 - HG3 GLN 30 23.32 +/- 0.85 0.001% * 0.0068% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 1085 (5.07, 1.81, 24.81 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 5.31, residual support = 131.5: * O T HA PRO 93 - HG2 PRO 93 3.97 +/- 0.00 100.000% *100.0000% (1.00 10.00 5.31 131.47) = 100.000% kept Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 1086 (2.06, 1.81, 24.81 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 131.4: * O T HB2 PRO 93 - HG2 PRO 93 2.96 +/- 0.00 88.552% * 98.7141% (1.00 10.00 5.40 131.47) = 99.961% kept T HG3 PRO 52 - HG2 PRO 93 4.94 +/- 1.06 10.998% * 0.3047% (0.31 10.00 0.02 0.66) = 0.038% HB VAL 108 - HG2 PRO 93 7.76 +/- 0.72 0.332% * 0.0790% (0.80 1.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HG2 PRO 93 10.55 +/- 0.49 0.044% * 0.3047% (0.31 10.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG2 PRO 93 9.92 +/- 0.60 0.067% * 0.0856% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG2 PRO 93 14.67 +/- 0.55 0.006% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HG2 PRO 93 23.12 +/- 1.34 0.000% * 0.2745% (0.28 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 PRO 93 22.28 +/- 1.06 0.000% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 PRO 93 26.68 +/- 0.44 0.000% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HG2 PRO 93 27.64 +/- 2.34 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HG2 PRO 93 36.59 +/- 2.49 0.000% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 1087 (1.81, 1.81, 24.81 ppm): 1 diagonal assignment: * HG2 PRO 93 - HG2 PRO 93 (1.00) kept Peak 1088 (3.58, 1.81, 24.81 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 4.0, residual support = 131.5: * O T HD2 PRO 93 - HG2 PRO 93 2.30 +/- 0.00 99.995% * 99.7770% (0.73 10.00 4.00 131.47) = 100.000% kept HA THR 77 - HG2 PRO 93 12.05 +/- 0.39 0.005% * 0.1232% (0.90 1.00 0.02 0.02) = 0.000% HB2 TRP 27 - HG2 PRO 93 19.73 +/- 0.88 0.000% * 0.0998% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1089 (3.34, 1.81, 24.81 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 4.0, residual support = 131.5: * O T HD3 PRO 93 - HG2 PRO 93 2.91 +/- 0.00 94.131% * 98.6805% (0.90 10.00 4.00 131.47) = 99.994% kept HB3 CYS 53 - HG2 PRO 93 5.92 +/- 1.42 4.266% * 0.1091% (0.99 1.00 0.02 0.02) = 0.005% QB PHE 55 - HG2 PRO 93 6.44 +/- 0.90 1.428% * 0.0881% (0.80 1.00 0.02 0.02) = 0.001% HB2 PHE 59 - HG2 PRO 93 8.66 +/- 0.63 0.151% * 0.0579% (0.53 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG2 PRO 93 11.75 +/- 0.80 0.024% * 0.1100% (1.00 1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HG2 PRO 93 22.67 +/- 0.78 0.000% * 0.9545% (0.87 10.00 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 1090 (4.95, 4.95, 63.38 ppm): 1 diagonal assignment: * HA THR 94 - HA THR 94 (1.00) kept Peak 1091 (3.95, 4.95, 63.38 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 2.43, residual support = 25.3: * O T HB THR 94 - HA THR 94 3.03 +/- 0.03 99.877% * 99.2375% (0.84 10.00 2.43 25.33) = 100.000% kept QB SER 117 - HA THR 94 11.61 +/- 0.51 0.033% * 0.0488% (0.41 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HA THR 94 10.62 +/- 0.60 0.057% * 0.0235% (0.20 1.00 0.02 0.02) = 0.000% QB SER 48 - HA THR 94 13.93 +/- 0.35 0.011% * 0.1097% (0.92 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HA THR 94 14.03 +/- 0.39 0.010% * 0.0816% (0.69 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA THR 94 17.32 +/- 0.41 0.003% * 0.1188% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA THR 94 16.57 +/- 0.34 0.004% * 0.0908% (0.76 1.00 0.02 0.02) = 0.000% QB SER 85 - HA THR 94 17.13 +/- 0.46 0.003% * 0.0992% (0.84 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA THR 94 18.87 +/- 0.27 0.002% * 0.0908% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA THR 94 21.71 +/- 0.66 0.001% * 0.0992% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.13 A, kept. Peak 1092 (1.19, 4.95, 63.38 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.96, residual support = 25.3: * O T QG2 THR 94 - HA THR 94 2.58 +/- 0.12 99.965% * 99.7175% (1.00 10.00 2.96 25.33) = 100.000% kept HD2 LYS+ 112 - HA THR 94 13.05 +/- 1.39 0.009% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HA THR 94 12.87 +/- 0.42 0.007% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HA THR 94 10.91 +/- 0.33 0.019% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA THR 94 17.98 +/- 0.63 0.001% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1093 (4.95, 3.95, 72.97 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 2.43, residual support = 25.3: * O T HA THR 94 - HB THR 94 3.03 +/- 0.03 99.910% * 99.9751% (0.84 10.00 2.43 25.33) = 100.000% kept HA LYS+ 74 - HB THR 94 9.80 +/- 0.38 0.090% * 0.0249% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1094 (3.95, 3.95, 72.97 ppm): 1 diagonal assignment: * HB THR 94 - HB THR 94 (0.70) kept Peak 1095 (1.19, 3.95, 72.97 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 2.44, residual support = 25.3: * O T QG2 THR 94 - HB THR 94 2.15 +/- 0.01 99.993% * 99.7175% (0.84 10.00 2.44 25.33) = 100.000% kept HG13 ILE 103 - HB THR 94 11.17 +/- 0.34 0.005% * 0.0308% (0.26 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HB THR 94 15.60 +/- 0.48 0.001% * 0.0995% (0.83 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB THR 94 15.57 +/- 1.37 0.001% * 0.0798% (0.67 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB THR 94 17.80 +/- 0.64 0.000% * 0.0724% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 1096 (4.95, 1.19, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 2.96, residual support = 25.3: * O T HA THR 94 - QG2 THR 94 2.58 +/- 0.12 99.921% * 99.9751% (1.00 10.00 2.96 25.33) = 100.000% kept HA LYS+ 74 - QG2 THR 94 8.68 +/- 0.41 0.079% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 1097 (3.95, 1.19, 21.81 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 2.44, residual support = 25.3: * O T HB THR 94 - QG2 THR 94 2.15 +/- 0.01 99.978% * 99.2375% (0.84 10.00 2.44 25.33) = 100.000% kept QB SER 48 - QG2 THR 94 12.25 +/- 0.48 0.003% * 0.1097% (0.92 1.00 0.02 0.02) = 0.000% QB SER 117 - QG2 THR 94 10.90 +/- 0.45 0.006% * 0.0488% (0.41 1.00 0.02 0.02) = 0.000% QB SER 85 - QG2 THR 94 13.17 +/- 0.68 0.002% * 0.0992% (0.84 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QG2 THR 94 10.80 +/- 0.50 0.007% * 0.0235% (0.20 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QG2 THR 94 13.76 +/- 0.35 0.001% * 0.0816% (0.69 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - QG2 THR 94 14.43 +/- 0.45 0.001% * 0.0908% (0.76 1.00 0.02 0.02) = 0.000% HA ALA 120 - QG2 THR 94 15.58 +/- 0.41 0.001% * 0.1188% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QG2 THR 94 16.60 +/- 0.28 0.000% * 0.0908% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QG2 THR 94 18.46 +/- 0.61 0.000% * 0.0992% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 1098 (1.19, 1.19, 21.81 ppm): 1 diagonal assignment: * QG2 THR 94 - QG2 THR 94 (1.00) kept Peak 1099 (5.96, 5.96, 55.53 ppm): 1 diagonal assignment: * HA PHE 95 - HA PHE 95 (1.00) kept Peak 1100 (3.20, 5.96, 55.53 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 3.44, residual support = 73.5: * O T HB2 PHE 95 - HA PHE 95 3.06 +/- 0.02 100.000% *100.0000% (1.00 10.00 3.44 73.54) = 100.000% kept Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 1101 (2.54, 5.96, 55.53 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 73.5: * O T HB3 PHE 95 - HA PHE 95 2.63 +/- 0.08 99.995% * 99.8670% (1.00 10.00 4.00 73.54) = 100.000% kept HG2 GLN 116 - HA PHE 95 14.02 +/- 0.56 0.005% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% HG2 GLU- 25 - HA PHE 95 20.34 +/- 0.79 0.000% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 1102 (5.96, 3.20, 40.96 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 3.44, residual support = 73.5: * O T HA PHE 95 - HB2 PHE 95 3.06 +/- 0.02 100.000% *100.0000% (1.00 10.00 3.44 73.54) = 100.000% kept Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 1103 (3.20, 3.20, 40.96 ppm): 1 diagonal assignment: * HB2 PHE 95 - HB2 PHE 95 (1.00) kept Peak 1104 (2.54, 3.20, 40.96 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 73.5: * O T HB3 PHE 95 - HB2 PHE 95 1.75 +/- 0.00 99.999% * 99.8670% (1.00 10.00 3.31 73.54) = 100.000% kept HG2 GLN 116 - HB2 PHE 95 11.63 +/- 0.44 0.001% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% HG2 GLU- 25 - HB2 PHE 95 23.28 +/- 0.78 0.000% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 1105 (5.96, 2.54, 40.96 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.0, residual support = 73.5: * O T HA PHE 95 - HB3 PHE 95 2.63 +/- 0.08 100.000% *100.0000% (1.00 10.00 4.00 73.54) = 100.000% kept Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1106 (3.20, 2.54, 40.96 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 3.31, residual support = 73.5: * O T HB2 PHE 95 - HB3 PHE 95 1.75 +/- 0.00 100.000% *100.0000% (1.00 10.00 3.31 73.54) = 100.000% kept Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 1107 (2.54, 2.54, 40.96 ppm): 1 diagonal assignment: * HB3 PHE 95 - HB3 PHE 95 (1.00) kept Peak 1108 (5.31, 5.31, 54.03 ppm): 1 diagonal assignment: * HA MET 96 - HA MET 96 (0.96) kept Peak 1109 (2.21, 5.31, 54.03 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 5.0, residual support = 115.5: * O T HB2 MET 96 - HA MET 96 3.03 +/- 0.14 98.726% * 99.6213% (0.98 10.00 5.00 115.54) = 99.999% kept HB2 ASP- 105 - HA MET 96 6.36 +/- 0.28 1.238% * 0.0410% (0.40 1.00 0.02 0.02) = 0.001% HB VAL 70 - HA MET 96 12.58 +/- 0.30 0.020% * 0.0761% (0.75 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA MET 96 15.01 +/- 0.44 0.007% * 0.0723% (0.71 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA MET 96 16.06 +/- 0.51 0.005% * 0.0644% (0.63 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA MET 96 16.92 +/- 0.52 0.003% * 0.0684% (0.67 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA MET 96 20.49 +/- 0.74 0.001% * 0.0564% (0.55 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 1110 (1.93, 5.31, 54.03 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 5.0, residual support = 115.5: * O T HB3 MET 96 - HA MET 96 2.64 +/- 0.11 99.983% * 99.7402% (0.98 10.00 5.00 115.54) = 100.000% kept HB2 LEU 40 - HA MET 96 11.46 +/- 0.34 0.016% * 0.0799% (0.78 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HA MET 96 22.74 +/- 1.19 0.000% * 0.0865% (0.85 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA MET 96 19.00 +/- 0.41 0.001% * 0.0249% (0.24 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA MET 96 30.57 +/- 2.47 0.000% * 0.0685% (0.67 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 1111 (2.61, 5.31, 54.03 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 4.44, residual support = 115.5: * O T HG2 MET 96 - HA MET 96 2.77 +/- 0.31 99.997% * 99.6261% (0.98 10.00 4.44 115.54) = 100.000% kept T HB2 PRO 52 - HA MET 96 16.48 +/- 0.89 0.003% * 0.3739% (0.37 10.00 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 1112 (2.47, 5.31, 54.03 ppm): 5 chemical-shift based assignments, quality = 0.595, support = 4.44, residual support = 115.5: * O T HG3 MET 96 - HA MET 96 2.70 +/- 0.24 99.988% * 99.7437% (0.59 10.00 4.44 115.54) = 100.000% kept HB3 ASP- 62 - HA MET 96 14.13 +/- 0.63 0.006% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HB3 TRP 87 - HA MET 96 14.83 +/- 0.41 0.004% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HA MET 96 16.66 +/- 0.52 0.002% * 0.0457% (0.27 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HA MET 96 20.35 +/- 0.90 0.001% * 0.1374% (0.82 1.00 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1113 (5.31, 2.21, 36.87 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.0, residual support = 115.5: * O T HA MET 96 - HB2 MET 96 3.03 +/- 0.14 99.635% * 99.9773% (0.98 10.00 5.00 115.54) = 100.000% kept HA PHE 72 - HB2 MET 96 7.89 +/- 0.54 0.365% * 0.0227% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 1114 (2.21, 2.21, 36.87 ppm): 1 diagonal assignment: * HB2 MET 96 - HB2 MET 96 (1.00) kept Peak 1115 (1.93, 2.21, 36.87 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 115.5: * O T HB3 MET 96 - HB2 MET 96 1.75 +/- 0.00 99.998% * 99.7402% (1.00 10.00 5.00 115.54) = 100.000% kept HB2 LEU 40 - HB2 MET 96 11.08 +/- 0.49 0.002% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HB2 MET 96 20.72 +/- 1.28 0.000% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB2 MET 96 19.42 +/- 0.47 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB2 MET 96 28.59 +/- 2.72 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.42 A violated in 0 structures by 0.00 A, kept. Peak 1116 (2.61, 2.21, 36.87 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 115.5: * O T HG2 MET 96 - HB2 MET 96 2.92 +/- 0.27 99.997% * 99.6261% (1.00 10.00 4.44 115.54) = 100.000% kept T HB2 PRO 52 - HB2 MET 96 17.47 +/- 0.97 0.003% * 0.3739% (0.38 10.00 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 1117 (2.47, 2.21, 36.87 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 4.44, residual support = 115.5: * O T HG3 MET 96 - HB2 MET 96 2.65 +/- 0.13 99.989% * 99.7437% (0.61 10.00 4.44 115.54) = 100.000% kept HB3 TRP 87 - HB2 MET 96 13.94 +/- 0.61 0.005% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 MET 96 18.27 +/- 0.92 0.001% * 0.1374% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 MET 96 14.85 +/- 0.69 0.004% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 MET 96 18.63 +/- 0.43 0.001% * 0.0457% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 1118 (5.31, 1.93, 36.87 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.0, residual support = 115.5: * O T HA MET 96 - HB3 MET 96 2.64 +/- 0.11 99.921% * 99.9773% (0.98 10.00 5.00 115.54) = 100.000% kept HA PHE 72 - HB3 MET 96 9.23 +/- 0.65 0.079% * 0.0227% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 1119 (2.21, 1.93, 36.87 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 115.5: * O T HB2 MET 96 - HB3 MET 96 1.75 +/- 0.00 99.993% * 99.6213% (1.00 10.00 5.00 115.54) = 100.000% kept HB2 ASP- 105 - HB3 MET 96 8.97 +/- 0.28 0.006% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 70 - HB3 MET 96 13.25 +/- 0.51 0.001% * 0.0761% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 MET 96 14.11 +/- 0.61 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 MET 96 15.85 +/- 0.47 0.000% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% QG GLN 17 - HB3 MET 96 16.54 +/- 0.72 0.000% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 MET 96 18.14 +/- 0.88 0.000% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 1120 (1.93, 1.93, 36.87 ppm): 1 diagonal assignment: * HB3 MET 96 - HB3 MET 96 (1.00) kept Peak 1121 (2.61, 1.93, 36.87 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 115.5: * O T HG2 MET 96 - HB3 MET 96 2.49 +/- 0.18 99.999% * 99.6261% (1.00 10.00 4.44 115.54) = 100.000% kept T HB2 PRO 52 - HB3 MET 96 16.48 +/- 1.03 0.001% * 0.3739% (0.38 10.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 1122 (2.47, 1.93, 36.87 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 4.44, residual support = 115.5: * O T HG3 MET 96 - HB3 MET 96 3.01 +/- 0.06 99.973% * 99.7437% (0.61 10.00 4.44 115.54) = 100.000% kept HB3 TRP 87 - HB3 MET 96 12.86 +/- 0.58 0.017% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB3 MET 96 15.28 +/- 0.67 0.006% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB3 MET 96 19.69 +/- 1.09 0.001% * 0.1374% (0.84 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB3 MET 96 18.43 +/- 0.45 0.002% * 0.0457% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1123 (5.31, 2.61, 32.67 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 4.44, residual support = 115.5: * O T HA MET 96 - HG2 MET 96 2.77 +/- 0.31 99.939% * 99.6779% (0.98 10.00 4.44 115.54) = 100.000% kept HA PHE 72 - HG2 MET 96 10.42 +/- 0.61 0.057% * 0.0226% (0.22 1.00 0.02 0.02) = 0.000% T HA MET 96 - HB2 PRO 52 16.48 +/- 0.89 0.003% * 0.2928% (0.29 10.00 0.02 0.02) = 0.000% HA PHE 72 - HB2 PRO 52 20.25 +/- 0.86 0.001% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 1124 (2.21, 2.61, 32.67 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 115.5: * O T HB2 MET 96 - HG2 MET 96 2.92 +/- 0.27 99.736% * 99.2205% (1.00 10.00 4.44 115.54) = 100.000% kept HB2 ASP- 105 - HG2 MET 96 8.40 +/- 0.53 0.228% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG2 MET 96 13.71 +/- 0.52 0.010% * 0.0758% (0.76 1.00 0.02 0.02) = 0.000% T HB2 MET 96 - HB2 PRO 52 17.47 +/- 0.97 0.003% * 0.2915% (0.29 10.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG2 MET 96 14.60 +/- 0.66 0.007% * 0.0720% (0.73 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HG2 MET 96 16.38 +/- 0.65 0.004% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG2 MET 96 17.90 +/- 0.63 0.002% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 PRO 52 15.29 +/- 0.81 0.006% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG2 MET 96 19.11 +/- 1.14 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 PRO 52 17.84 +/- 0.77 0.002% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% QG GLN 17 - HB2 PRO 52 21.47 +/- 0.95 0.001% * 0.0200% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 70 - HB2 PRO 52 23.56 +/- 0.77 0.000% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB2 PRO 52 28.20 +/- 1.23 0.000% * 0.0165% (0.17 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 PRO 52 30.57 +/- 1.02 0.000% * 0.0212% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 1125 (1.93, 2.61, 32.67 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 115.5: * O T HB3 MET 96 - HG2 MET 96 2.49 +/- 0.18 99.582% * 99.3732% (1.00 10.00 4.44 115.54) = 100.000% kept HB3 ARG+ 54 - HB2 PRO 52 6.48 +/- 0.52 0.406% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HG2 MET 96 12.00 +/- 0.67 0.010% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% T HB3 MET 96 - HB2 PRO 52 16.48 +/- 1.03 0.001% * 0.2919% (0.29 10.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HG2 MET 96 23.20 +/- 1.33 0.000% * 0.0862% (0.87 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG2 MET 96 20.97 +/- 0.58 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HG2 MET 96 30.74 +/- 2.70 0.000% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HB2 PRO 52 25.41 +/- 0.80 0.000% * 0.0234% (0.24 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HB2 PRO 52 30.03 +/- 2.08 0.000% * 0.0253% (0.25 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB2 PRO 52 39.22 +/- 2.16 0.000% * 0.0201% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 1126 (2.61, 2.61, 32.67 ppm): 2 diagonal assignments: * HG2 MET 96 - HG2 MET 96 (1.00) kept HB2 PRO 52 - HB2 PRO 52 (0.11) kept Peak 1127 (2.47, 2.61, 32.67 ppm): 10 chemical-shift based assignments, quality = 0.607, support = 4.0, residual support = 115.5: * O T HG3 MET 96 - HG2 MET 96 1.75 +/- 0.00 99.999% * 99.2819% (0.61 10.00 4.00 115.54) = 100.000% kept T HG3 MET 96 - HB2 PRO 52 18.88 +/- 0.96 0.000% * 0.2916% (0.18 10.00 0.02 0.02) = 0.000% T HB3 ASP- 62 - HB2 PRO 52 16.24 +/- 1.14 0.000% * 0.1071% (0.07 10.00 0.02 0.02) = 0.000% HB3 TRP 87 - HG2 MET 96 13.82 +/- 0.65 0.000% * 0.0364% (0.22 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HG2 MET 96 19.25 +/- 1.11 0.000% * 0.1367% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HG2 MET 96 16.60 +/- 0.61 0.000% * 0.0364% (0.22 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 PRO 52 14.58 +/- 1.13 0.000% * 0.0134% (0.08 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HG2 MET 96 19.33 +/- 0.67 0.000% * 0.0455% (0.28 1.00 0.02 0.02) = 0.000% HB3 TRP 87 - HB2 PRO 52 17.26 +/- 2.54 0.000% * 0.0107% (0.07 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 PRO 52 34.45 +/- 1.46 0.000% * 0.0402% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1128 (5.31, 2.47, 32.67 ppm): 2 chemical-shift based assignments, quality = 0.595, support = 4.44, residual support = 115.5: * O T HA MET 96 - HG3 MET 96 2.70 +/- 0.24 99.925% * 99.9773% (0.59 10.00 4.44 115.54) = 100.000% kept HA PHE 72 - HG3 MET 96 9.43 +/- 0.67 0.075% * 0.0227% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1129 (2.21, 2.47, 32.67 ppm): 7 chemical-shift based assignments, quality = 0.607, support = 4.44, residual support = 115.5: * O T HB2 MET 96 - HG3 MET 96 2.65 +/- 0.13 99.810% * 99.6213% (0.61 10.00 4.44 115.54) = 100.000% kept HB2 ASP- 105 - HG3 MET 96 7.86 +/- 0.41 0.170% * 0.0410% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG3 MET 96 12.38 +/- 0.53 0.010% * 0.0761% (0.46 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG3 MET 96 13.28 +/- 0.63 0.007% * 0.0723% (0.44 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HG3 MET 96 16.74 +/- 0.60 0.002% * 0.0644% (0.39 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG3 MET 96 17.08 +/- 0.71 0.001% * 0.0684% (0.42 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG3 MET 96 19.16 +/- 0.80 0.001% * 0.0564% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 1130 (1.93, 2.47, 32.67 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 4.44, residual support = 115.5: * O T HB3 MET 96 - HG3 MET 96 3.01 +/- 0.06 99.938% * 99.7402% (0.61 10.00 4.44 115.54) = 100.000% kept HB2 LEU 40 - HG3 MET 96 10.54 +/- 0.64 0.060% * 0.0799% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HG3 MET 96 22.21 +/- 1.12 0.001% * 0.0865% (0.53 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG3 MET 96 21.26 +/- 0.47 0.001% * 0.0249% (0.15 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HG3 MET 96 29.63 +/- 2.73 0.000% * 0.0685% (0.42 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 1131 (2.61, 2.47, 32.67 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 4.0, residual support = 115.5: * O T HG2 MET 96 - HG3 MET 96 1.75 +/- 0.00 100.000% * 99.6261% (0.61 10.00 4.00 115.54) = 100.000% kept T HB2 PRO 52 - HG3 MET 96 18.88 +/- 0.96 0.000% * 0.3739% (0.23 10.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1132 (2.47, 2.47, 32.67 ppm): 1 diagonal assignment: * HG3 MET 96 - HG3 MET 96 (0.37) kept Peak 1133 (5.36, 5.36, 56.63 ppm): 1 diagonal assignment: * HA PHE 97 - HA PHE 97 (1.00) kept Peak 1134 (2.99, 5.36, 56.63 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.89, residual support = 62.6: * O T HB2 PHE 97 - HA PHE 97 3.05 +/- 0.03 98.796% * 99.7149% (1.00 10.00 2.89 62.56) = 99.999% kept QE LYS+ 106 - HA PHE 97 7.64 +/- 1.02 0.592% * 0.0724% (0.73 1.00 0.02 10.52) = 0.000% QE LYS+ 99 - HA PHE 97 7.44 +/- 0.47 0.516% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA PHE 97 10.61 +/- 1.00 0.065% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HA PHE 97 13.11 +/- 0.58 0.016% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HA PHE 97 13.74 +/- 1.28 0.014% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1135 (2.36, 5.36, 56.63 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.44, residual support = 62.6: * O T HB3 PHE 97 - HA PHE 97 2.57 +/- 0.16 99.974% * 99.7224% (0.95 10.00 3.44 62.56) = 100.000% kept HB2 GLU- 100 - HA PHE 97 10.69 +/- 0.23 0.020% * 0.0766% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA PHE 97 15.69 +/- 0.45 0.002% * 0.0881% (0.84 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HA PHE 97 16.22 +/- 0.77 0.002% * 0.0945% (0.90 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HA PHE 97 16.99 +/- 1.14 0.001% * 0.0185% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 1136 (5.36, 2.99, 40.60 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 2.89, residual support = 62.6: * O T HA PHE 97 - HB2 PHE 97 3.05 +/- 0.03 100.000% *100.0000% (1.00 10.00 2.89 62.56) = 100.000% kept Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 1137 (2.99, 2.99, 40.60 ppm): 1 diagonal assignment: * HB2 PHE 97 - HB2 PHE 97 (1.00) kept Peak 1138 (2.36, 2.99, 40.60 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.31, residual support = 62.6: * O T HB3 PHE 97 - HB2 PHE 97 1.75 +/- 0.00 99.998% * 99.7224% (0.95 10.00 3.31 62.56) = 100.000% kept HB2 GLU- 100 - HB2 PHE 97 11.27 +/- 0.64 0.002% * 0.0766% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HB2 PHE 97 14.09 +/- 0.48 0.000% * 0.0881% (0.84 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB2 PHE 97 16.25 +/- 0.91 0.000% * 0.0945% (0.90 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HB2 PHE 97 19.02 +/- 1.14 0.000% * 0.0185% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 1139 (5.36, 2.36, 40.60 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 3.44, residual support = 62.6: * O T HA PHE 97 - HB3 PHE 97 2.57 +/- 0.16 100.000% *100.0000% (0.95 10.00 3.44 62.56) = 100.000% kept Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 1140 (2.99, 2.36, 40.60 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 3.31, residual support = 62.6: * O T HB2 PHE 97 - HB3 PHE 97 1.75 +/- 0.00 99.936% * 99.7149% (0.95 10.00 3.31 62.56) = 100.000% kept QE LYS+ 99 - HB3 PHE 97 6.66 +/- 0.70 0.044% * 0.0410% (0.39 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HB3 PHE 97 7.69 +/- 0.91 0.018% * 0.0724% (0.69 1.00 0.02 10.52) = 0.000% HB3 PHE 60 - HB3 PHE 97 11.36 +/- 1.00 0.002% * 0.0525% (0.50 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HB3 PHE 97 15.54 +/- 0.68 0.000% * 0.0995% (0.94 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HB3 PHE 97 14.14 +/- 1.29 0.000% * 0.0197% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 1141 (2.36, 2.36, 40.60 ppm): 1 diagonal assignment: * HB3 PHE 97 - HB3 PHE 97 (0.89) kept Peak 1142 (5.51, 5.51, 53.84 ppm): 1 diagonal assignment: * HA LEU 98 - HA LEU 98 (1.00) kept Peak 1143 (1.41, 5.51, 53.84 ppm): 14 chemical-shift based assignments, quality = 0.867, support = 4.97, residual support = 82.5: * O T QB LEU 98 - HA LEU 98 2.13 +/- 0.01 99.952% * 99.2568% (0.87 10.00 4.97 82.53) = 100.000% kept HD3 LYS+ 121 - HA LEU 98 11.51 +/- 1.86 0.009% * 0.1144% (1.00 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA LEU 98 8.35 +/- 0.50 0.030% * 0.0226% (0.20 1.00 0.02 0.51) = 0.000% HB3 LEU 67 - HA LEU 98 11.82 +/- 0.58 0.004% * 0.0226% (0.20 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LEU 98 17.33 +/- 0.33 0.000% * 0.1142% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA LEU 98 16.30 +/- 0.29 0.001% * 0.0602% (0.53 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LEU 98 13.40 +/- 0.46 0.002% * 0.0177% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LEU 98 16.96 +/- 0.81 0.000% * 0.0694% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA LEU 98 15.31 +/- 1.05 0.001% * 0.0285% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 61 - HA LEU 98 15.88 +/- 0.32 0.001% * 0.0353% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA LEU 98 20.15 +/- 0.62 0.000% * 0.1104% (0.97 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA LEU 98 20.69 +/- 1.09 0.000% * 0.0557% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LEU 98 21.78 +/- 1.65 0.000% * 0.0694% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA LEU 98 19.20 +/- 0.56 0.000% * 0.0226% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 1144 (0.71, 5.51, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.973, support = 4.36, residual support = 79.6: * T QD1 LEU 98 - HA LEU 98 3.14 +/- 0.32 58.079% * 94.6380% (1.00 10.00 4.39 82.53) = 96.111% kept QD2 LEU 104 - HA LEU 98 3.38 +/- 0.53 41.907% * 5.3078% (0.31 1.00 3.63 6.25) = 3.889% kept QG2 ILE 19 - HA LEU 98 14.00 +/- 0.70 0.008% * 0.0355% (0.38 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA LEU 98 14.75 +/- 0.56 0.006% * 0.0187% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 1145 (0.55, 5.51, 53.84 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.39, residual support = 82.5: * T QD2 LEU 98 - HA LEU 98 3.93 +/- 0.22 95.234% * 98.8770% (1.00 10.00 4.39 82.53) = 99.996% kept QG2 VAL 41 - HA LEU 98 6.81 +/- 0.47 4.101% * 0.0935% (0.95 1.00 0.02 19.00) = 0.004% QD2 LEU 63 - HA LEU 98 9.40 +/- 1.03 0.653% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% T QD1 LEU 80 - HA LEU 98 17.98 +/- 0.89 0.011% * 0.9888% (1.00 10.00 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 1146 (5.51, 1.41, 47.50 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 4.97, residual support = 82.5: * O T HA LEU 98 - QB LEU 98 2.13 +/- 0.01 100.000% *100.0000% (0.87 10.00 4.97 82.53) = 100.000% kept Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 1147 (1.41, 1.41, 47.50 ppm): 1 diagonal assignment: * QB LEU 98 - QB LEU 98 (0.75) kept Peak 1148 (0.71, 1.41, 47.50 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 3.44, residual support = 82.5: * O T QD1 LEU 98 - QB LEU 98 2.14 +/- 0.16 98.478% * 99.3996% (0.87 10.00 3.44 82.53) = 100.000% kept QD2 LEU 104 - QB LEU 98 4.48 +/- 0.40 1.515% * 0.0307% (0.27 1.00 0.02 6.25) = 0.000% T QG2 ILE 19 - QB LEU 98 11.64 +/- 0.70 0.004% * 0.3731% (0.33 10.00 0.02 0.02) = 0.000% T QD1 ILE 19 - QB LEU 98 12.35 +/- 0.61 0.003% * 0.1967% (0.17 10.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 1149 (0.55, 1.41, 47.50 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 3.44, residual support = 82.5: * O T QD2 LEU 98 - QB LEU 98 2.09 +/- 0.12 99.307% * 98.0516% (0.87 10.00 3.44 82.53) = 99.994% kept T QG2 VAL 41 - QB LEU 98 4.98 +/- 0.45 0.677% * 0.9275% (0.82 10.00 0.02 19.00) = 0.006% T QD1 LEU 80 - QB LEU 98 14.90 +/- 0.78 0.001% * 0.9805% (0.87 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - QB LEU 98 9.45 +/- 0.94 0.015% * 0.0403% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 1150 (5.51, 0.71, 25.69 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.39, residual support = 82.5: * T HA LEU 98 - QD1 LEU 98 3.14 +/- 0.32 100.000% *100.0000% (1.00 10.00 4.39 82.53) = 100.000% kept Distance limit 3.21 A violated in 0 structures by 0.10 A, kept. Peak 1151 (1.41, 0.71, 25.69 ppm): 14 chemical-shift based assignments, quality = 0.867, support = 3.44, residual support = 82.5: * O T QB LEU 98 - QD1 LEU 98 2.14 +/- 0.16 99.745% * 98.1517% (0.87 10.00 3.44 82.53) = 100.000% kept HB VAL 42 - QD1 LEU 98 6.71 +/- 0.95 0.195% * 0.0224% (0.20 1.00 0.02 0.51) = 0.000% T HG12 ILE 19 - QD1 LEU 98 13.23 +/- 1.09 0.002% * 0.6863% (0.61 10.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 98 11.28 +/- 1.65 0.012% * 0.1132% (1.00 1.00 0.02 0.02) = 0.000% T HG LEU 80 - QD1 LEU 98 14.46 +/- 1.30 0.001% * 0.5508% (0.49 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 98 12.56 +/- 1.02 0.003% * 0.1129% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QD1 LEU 98 9.31 +/- 0.86 0.021% * 0.0175% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD1 LEU 98 12.55 +/- 0.87 0.003% * 0.0595% (0.53 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD1 LEU 98 13.95 +/- 1.05 0.002% * 0.1092% (0.97 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 LEU 98 10.98 +/- 0.84 0.008% * 0.0224% (0.20 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 98 12.31 +/- 1.15 0.004% * 0.0282% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 61 - QD1 LEU 98 12.90 +/- 0.98 0.003% * 0.0349% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 98 18.20 +/- 1.73 0.000% * 0.0686% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 98 16.20 +/- 1.21 0.001% * 0.0224% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1152 (0.71, 0.71, 25.69 ppm): 1 diagonal assignment: * QD1 LEU 98 - QD1 LEU 98 (1.00) kept Peak 1153 (0.55, 0.71, 25.69 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 2.86, residual support = 82.5: * O T QD2 LEU 98 - QD1 LEU 98 2.04 +/- 0.08 97.848% * 98.8770% (1.00 10.00 2.86 82.53) = 99.998% kept QG2 VAL 41 - QD1 LEU 98 4.81 +/- 0.98 2.117% * 0.0935% (0.95 1.00 0.02 19.00) = 0.002% T QD1 LEU 80 - QD1 LEU 98 12.67 +/- 0.96 0.002% * 0.9888% (1.00 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - QD1 LEU 98 8.29 +/- 1.10 0.033% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1154 (5.51, 0.55, 25.87 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.39, residual support = 82.5: * T HA LEU 98 - QD2 LEU 98 3.93 +/- 0.22 99.988% * 99.4301% (1.00 10.00 4.39 82.53) = 100.000% kept T HA LEU 98 - QD1 LEU 80 17.98 +/- 0.89 0.012% * 0.5699% (0.57 10.00 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1155 (1.41, 0.55, 25.87 ppm): 28 chemical-shift based assignments, quality = 0.802, support = 3.69, residual support = 81.1: * O T QB LEU 98 - QD2 LEU 98 2.09 +/- 0.12 47.070% * 57.5756% (0.87 10.00 3.44 82.53) = 84.138% kept O T HB2 LEU 80 - QD1 LEU 80 2.89 +/- 0.35 8.924% * 36.7175% (0.55 10.00 5.26 73.72) = 10.172% kept O HG LEU 80 - QD1 LEU 80 2.10 +/- 0.02 43.865% * 4.1775% (0.28 1.00 4.51 73.72) = 5.689% kept HB VAL 42 - QD2 LEU 98 6.33 +/- 0.82 0.083% * 0.0131% (0.20 1.00 0.02 0.51) = 0.000% HB3 LYS+ 74 - QD1 LEU 80 8.62 +/- 1.23 0.015% * 0.0380% (0.57 1.00 0.02 0.02) = 0.000% T HB2 LEU 80 - QD2 LEU 98 13.50 +/- 0.62 0.001% * 0.6406% (0.97 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - QD2 LEU 98 8.12 +/- 0.71 0.015% * 0.0102% (0.15 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD2 LEU 98 12.60 +/- 1.79 0.002% * 0.0664% (1.00 1.00 0.02 0.02) = 0.000% T QB LEU 98 - QD1 LEU 80 14.90 +/- 0.78 0.000% * 0.3300% (0.50 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD2 LEU 98 11.94 +/- 0.61 0.001% * 0.0662% (1.00 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD2 LEU 98 11.80 +/- 1.01 0.002% * 0.0403% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD2 LEU 98 10.29 +/- 1.04 0.004% * 0.0166% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QD1 LEU 80 8.98 +/- 0.92 0.009% * 0.0059% (0.09 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD2 LEU 98 10.39 +/- 0.90 0.004% * 0.0131% (0.20 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD1 LEU 80 12.52 +/- 0.88 0.001% * 0.0231% (0.35 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD2 LEU 98 13.54 +/- 0.59 0.001% * 0.0349% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD2 LEU 98 13.74 +/- 0.98 0.001% * 0.0323% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 61 - QD2 LEU 98 12.90 +/- 0.60 0.001% * 0.0205% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD2 LEU 98 16.72 +/- 1.64 0.000% * 0.0403% (0.61 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD1 LEU 80 14.67 +/- 0.92 0.000% * 0.0200% (0.30 1.00 0.02 0.02) = 0.000% QB ALA 61 - QD1 LEU 80 14.46 +/- 1.17 0.000% * 0.0117% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 80 17.89 +/- 2.36 0.000% * 0.0231% (0.35 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 80 15.04 +/- 1.32 0.000% * 0.0095% (0.14 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD2 LEU 98 15.81 +/- 0.86 0.000% * 0.0131% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 42 - QD1 LEU 80 14.88 +/- 1.15 0.000% * 0.0075% (0.11 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 80 23.65 +/- 1.47 0.000% * 0.0380% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 80 19.40 +/- 1.71 0.000% * 0.0075% (0.11 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 LEU 80 19.19 +/- 0.94 0.000% * 0.0075% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1156 (0.71, 0.55, 25.87 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.86, residual support = 82.5: * O T QD1 LEU 98 - QD2 LEU 98 2.04 +/- 0.08 99.762% * 98.8641% (1.00 10.00 2.86 82.53) = 99.999% kept T QD2 LEU 104 - QD2 LEU 98 6.01 +/- 0.42 0.178% * 0.3051% (0.31 10.00 0.02 6.25) = 0.001% T QD1 LEU 98 - QD1 LEU 80 12.67 +/- 0.96 0.002% * 0.5667% (0.57 10.00 0.02 0.02) = 0.000% QG2 ILE 19 - QD1 LEU 80 8.17 +/- 0.67 0.028% * 0.0213% (0.22 1.00 0.02 0.02) = 0.000% QG2 ILE 19 - QD2 LEU 98 9.23 +/- 0.76 0.014% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD2 LEU 98 10.07 +/- 0.76 0.008% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 LEU 80 9.93 +/- 0.66 0.008% * 0.0112% (0.11 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - QD1 LEU 80 17.89 +/- 0.98 0.000% * 0.1749% (0.18 10.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 1157 (0.55, 0.55, 25.87 ppm): 2 diagonal assignments: * QD2 LEU 98 - QD2 LEU 98 (1.00) kept QD1 LEU 80 - QD1 LEU 80 (0.57) kept Peak 1158 (4.38, 4.38, 58.15 ppm): 1 diagonal assignment: * HA LYS+ 99 - HA LYS+ 99 (1.00) kept Peak 1160 (1.24, 4.38, 58.15 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.44, residual support = 175.6: * O T HG3 LYS+ 99 - HA LYS+ 99 2.59 +/- 0.44 91.549% * 98.7502% (1.00 10.00 6.44 175.63) = 99.993% kept QG2 THR 39 - HA LYS+ 99 4.85 +/- 0.99 8.252% * 0.0639% (0.65 1.00 0.02 0.02) = 0.006% T HG3 LYS+ 38 - HA LYS+ 99 8.85 +/- 1.15 0.158% * 0.3706% (0.38 10.00 0.02 0.02) = 0.001% HG LEU 71 - HA LYS+ 99 10.42 +/- 0.62 0.032% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA LYS+ 99 14.84 +/- 0.86 0.004% * 0.0934% (0.95 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA LYS+ 99 18.05 +/- 0.58 0.001% * 0.0985% (1.00 1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - HA LYS+ 99 23.78 +/- 0.52 0.000% * 0.4060% (0.41 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA LYS+ 99 16.18 +/- 0.55 0.002% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA LYS+ 99 20.85 +/- 1.52 0.001% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HA LYS+ 99 21.95 +/- 0.49 0.000% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.05 A, kept. Peak 1161 (1.70, 4.38, 58.15 ppm): 10 chemical-shift based assignments, quality = 0.538, support = 6.02, residual support = 175.6: O T HB3 LYS+ 99 - HA LYS+ 99 2.75 +/- 0.28 89.648% * 28.6795% (0.41 10.00 6.08 175.63) = 78.494% kept * T QD LYS+ 99 - HA LYS+ 99 4.03 +/- 0.13 10.097% * 69.7607% (1.00 10.00 5.82 175.63) = 21.505% kept T QD LYS+ 106 - HA LYS+ 99 11.30 +/- 0.82 0.024% * 0.6961% (1.00 10.00 0.02 0.02) = 0.001% QD LYS+ 102 - HA LYS+ 99 7.87 +/- 0.50 0.213% * 0.0155% (0.22 1.00 0.02 1.18) = 0.000% T HB2 LEU 123 - HA LYS+ 99 15.08 +/- 0.89 0.004% * 0.2868% (0.41 10.00 0.02 0.02) = 0.000% T QG1 ILE 56 - HA LYS+ 99 16.35 +/- 0.37 0.002% * 0.3670% (0.53 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 99 12.88 +/- 0.71 0.010% * 0.0644% (0.92 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 99 22.04 +/- 0.17 0.000% * 0.0559% (0.80 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LYS+ 99 22.44 +/- 0.81 0.000% * 0.0479% (0.69 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 99 22.54 +/- 0.40 0.000% * 0.0262% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 1162 (1.33, 4.38, 58.15 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 7.08, residual support = 175.6: * O T HG2 LYS+ 99 - HA LYS+ 99 2.98 +/- 0.31 96.607% * 98.5233% (1.00 10.00 7.08 175.63) = 99.998% kept T HG2 LYS+ 38 - HA LYS+ 99 9.09 +/- 0.85 0.152% * 0.9657% (0.98 10.00 0.02 0.02) = 0.002% HG LEU 98 - HA LYS+ 99 5.92 +/- 0.81 3.166% * 0.0219% (0.22 1.00 0.02 14.85) = 0.001% HB2 LEU 31 - HA LYS+ 99 12.23 +/- 0.94 0.028% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA LYS+ 99 12.77 +/- 0.68 0.020% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 99 13.60 +/- 1.39 0.015% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 99 14.84 +/- 0.42 0.007% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LYS+ 99 20.90 +/- 0.61 0.001% * 0.0884% (0.90 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA LYS+ 99 18.27 +/- 0.31 0.002% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA LYS+ 99 22.73 +/- 0.65 0.001% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA LYS+ 99 24.05 +/- 0.64 0.000% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 99 21.54 +/- 0.34 0.001% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.08 A, kept. Peak 1163 (3.01, 4.38, 58.15 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.52, residual support = 175.6: * T QE LYS+ 99 - HA LYS+ 99 3.73 +/- 0.31 96.034% * 98.3577% (1.00 10.00 5.52 175.63) = 99.981% kept T QE LYS+ 102 - HA LYS+ 99 8.26 +/- 1.01 1.659% * 0.6756% (0.69 10.00 0.02 1.18) = 0.012% T QE LYS+ 38 - HA LYS+ 99 9.23 +/- 0.97 0.650% * 0.8821% (0.90 10.00 0.02 0.02) = 0.006% HB2 PHE 97 - HA LYS+ 99 7.54 +/- 0.38 1.637% * 0.0404% (0.41 1.00 0.02 0.02) = 0.001% HB3 TRP 27 - HA LYS+ 99 15.61 +/- 0.46 0.021% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.02 A, kept. Peak 1164 (4.38, 1.77, 37.34 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 7.0, residual support = 175.6: * O T HA LYS+ 99 - HB2 LYS+ 99 2.76 +/- 0.27 91.456% * 99.5483% (1.00 10.00 7.00 175.63) = 99.998% kept HA LEU 40 - HB2 LYS+ 99 4.46 +/- 0.72 8.477% * 0.0248% (0.25 1.00 0.02 16.08) = 0.002% HA ASN 35 - HB2 LYS+ 99 10.52 +/- 1.14 0.048% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 LYS+ 99 12.30 +/- 0.97 0.014% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 LYS+ 99 19.92 +/- 0.84 0.001% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HB2 LYS+ 99 20.56 +/- 0.62 0.001% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HA PHE 59 - HB2 LYS+ 99 16.82 +/- 0.70 0.002% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB2 LYS+ 99 17.51 +/- 1.24 0.002% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 LYS+ 99 20.42 +/- 0.75 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 LYS+ 99 22.04 +/- 1.53 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 1165 (1.77, 1.77, 37.34 ppm): 1 diagonal assignment: * HB2 LYS+ 99 - HB2 LYS+ 99 (1.00) kept Peak 1166 (1.24, 1.77, 37.34 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.44, residual support = 175.6: * O T HG3 LYS+ 99 - HB2 LYS+ 99 2.67 +/- 0.26 97.749% * 98.7502% (1.00 10.00 6.44 175.63) = 99.998% kept QG2 THR 39 - HB2 LYS+ 99 6.31 +/- 1.23 2.189% * 0.0639% (0.65 1.00 0.02 0.02) = 0.001% T HG3 LYS+ 38 - HB2 LYS+ 99 10.50 +/- 1.36 0.047% * 0.3706% (0.38 10.00 0.02 0.02) = 0.000% HG LEU 71 - HB2 LYS+ 99 12.68 +/- 1.08 0.010% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB2 LYS+ 99 16.93 +/- 1.07 0.002% * 0.0934% (0.95 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB2 LYS+ 99 19.38 +/- 0.94 0.001% * 0.0985% (1.00 1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - HB2 LYS+ 99 24.85 +/- 0.53 0.000% * 0.4060% (0.41 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HB2 LYS+ 99 16.38 +/- 0.72 0.002% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 91 - HB2 LYS+ 99 21.32 +/- 1.63 0.000% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB2 LYS+ 99 21.16 +/- 0.61 0.000% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 1167 (1.70, 1.77, 37.34 ppm): 10 chemical-shift based assignments, quality = 0.558, support = 5.02, residual support = 175.6: O HB3 LYS+ 99 - HB2 LYS+ 99 1.75 +/- 0.00 89.647% * 25.3995% (0.41 4.80 175.63) = 75.045% kept * O QD LYS+ 99 - HB2 LYS+ 99 2.55 +/- 0.19 10.326% * 73.3273% (1.00 5.69 175.63) = 24.955% kept QD LYS+ 102 - HB2 LYS+ 99 7.32 +/- 0.92 0.025% * 0.0573% (0.22 0.02 1.18) = 0.000% QD LYS+ 106 - HB2 LYS+ 99 10.83 +/- 0.68 0.002% * 0.2570% (1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB2 LYS+ 99 14.79 +/- 1.04 0.000% * 0.2377% (0.92 0.02 0.02) = 0.000% HB2 LEU 123 - HB2 LYS+ 99 13.64 +/- 0.86 0.000% * 0.1059% (0.41 0.02 0.02) = 0.000% QG1 ILE 56 - HB2 LYS+ 99 16.28 +/- 0.74 0.000% * 0.1355% (0.53 0.02 0.02) = 0.000% HD2 LYS+ 111 - HB2 LYS+ 99 21.41 +/- 0.87 0.000% * 0.1769% (0.69 0.02 0.02) = 0.000% HB3 MET 92 - HB2 LYS+ 99 22.25 +/- 0.50 0.000% * 0.2062% (0.80 0.02 0.02) = 0.000% HG3 PRO 93 - HB2 LYS+ 99 22.70 +/- 0.61 0.000% * 0.0967% (0.38 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1168 (1.33, 1.77, 37.34 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 7.08, residual support = 175.6: * O HG2 LYS+ 99 - HB2 LYS+ 99 2.86 +/- 0.28 99.237% * 98.2876% (1.00 7.08 175.63) = 99.999% kept HG LEU 98 - HB2 LYS+ 99 7.25 +/- 0.66 0.653% * 0.0618% (0.22 0.02 14.85) = 0.000% HG2 LYS+ 38 - HB2 LYS+ 99 10.81 +/- 0.93 0.046% * 0.2722% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HB2 LYS+ 99 11.97 +/- 1.39 0.033% * 0.0857% (0.31 0.02 0.02) = 0.000% HB2 LEU 63 - HB2 LYS+ 99 13.04 +/- 1.10 0.016% * 0.1572% (0.57 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 LYS+ 99 14.68 +/- 1.05 0.006% * 0.2320% (0.84 0.02 0.02) = 0.000% HB3 ASP- 44 - HB2 LYS+ 99 15.58 +/- 0.86 0.005% * 0.1245% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB2 LYS+ 99 20.00 +/- 0.69 0.001% * 0.2490% (0.90 0.02 0.02) = 0.000% QG2 THR 77 - HB2 LYS+ 99 19.10 +/- 0.50 0.001% * 0.0947% (0.34 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 LYS+ 99 24.43 +/- 0.80 0.000% * 0.1908% (0.69 0.02 0.02) = 0.000% QB ALA 88 - HB2 LYS+ 99 24.81 +/- 0.63 0.000% * 0.2017% (0.73 0.02 0.02) = 0.000% QB ALA 84 - HB2 LYS+ 99 22.66 +/- 0.48 0.000% * 0.0428% (0.15 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 1169 (3.01, 1.77, 37.34 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.23, residual support = 175.6: * QE LYS+ 99 - HB2 LYS+ 99 3.31 +/- 0.68 95.466% * 99.0750% (1.00 5.23 175.63) = 99.989% kept QE LYS+ 102 - HB2 LYS+ 99 7.73 +/- 1.11 2.604% * 0.2601% (0.69 0.02 1.18) = 0.007% HB2 PHE 97 - HB2 LYS+ 99 6.95 +/- 0.64 1.734% * 0.1556% (0.41 0.02 0.02) = 0.003% QE LYS+ 38 - HB2 LYS+ 99 10.36 +/- 1.01 0.190% * 0.3395% (0.90 0.02 0.02) = 0.001% HB3 TRP 27 - HB2 LYS+ 99 17.78 +/- 0.70 0.006% * 0.1697% (0.45 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1170 (4.38, 1.24, 26.01 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 6.44, residual support = 175.6: * O T HA LYS+ 99 - HG3 LYS+ 99 2.59 +/- 0.44 80.930% * 97.9094% (1.00 10.00 6.44 175.63) = 99.994% kept HA LEU 40 - HG3 LYS+ 99 3.57 +/- 0.86 16.048% * 0.0244% (0.25 1.00 0.02 16.08) = 0.005% HA ASN 35 - HG3 LYS+ 38 5.26 +/- 0.84 2.563% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% T HA LYS+ 99 - HG3 LYS+ 38 8.85 +/- 1.15 0.116% * 0.1022% (0.10 10.00 0.02 0.02) = 0.000% HA ASN 35 - HG3 LYS+ 99 9.28 +/- 1.43 0.072% * 0.0945% (0.97 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG3 LYS+ 99 12.36 +/- 0.96 0.011% * 0.0849% (0.87 1.00 0.02 0.02) = 0.000% T HA ILE 56 - HG3 LYS+ 99 21.05 +/- 0.54 0.000% * 0.9262% (0.95 10.00 0.02 0.02) = 0.000% HA LEU 40 - HG3 LYS+ 38 8.31 +/- 0.74 0.128% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG3 LYS+ 38 15.20 +/- 5.25 0.115% * 0.0014% (0.01 1.00 0.02 0.02) = 0.000% T HA LYS+ 99 - HG12 ILE 89 23.78 +/- 0.52 0.000% * 0.3971% (0.41 10.00 0.02 0.02) = 0.000% HA ILE 56 - HG12 ILE 89 19.04 +/- 0.77 0.001% * 0.0376% (0.38 1.00 0.02 0.02) = 0.000% HA PHE 59 - HG3 LYS+ 99 17.63 +/- 0.68 0.001% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG3 LYS+ 99 22.19 +/- 0.41 0.000% * 0.0818% (0.84 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG3 LYS+ 99 16.02 +/- 1.65 0.002% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% T HA ILE 56 - HG3 LYS+ 38 26.35 +/- 2.60 0.000% * 0.0966% (0.10 10.00 0.02 0.02) = 0.000% HA SER 13 - HG3 LYS+ 38 17.45 +/- 4.57 0.008% * 0.0014% (0.01 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG3 LYS+ 38 19.23 +/- 1.66 0.001% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% HA ASN 35 - HG12 ILE 89 24.61 +/- 1.16 0.000% * 0.0383% (0.39 1.00 0.02 0.02) = 0.000% HA SER 13 - HG3 LYS+ 99 20.13 +/- 1.93 0.000% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG3 LYS+ 99 20.89 +/- 0.76 0.000% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG12 ILE 89 25.22 +/- 0.77 0.000% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HA PHE 59 - HG12 ILE 89 22.30 +/- 0.54 0.000% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG12 ILE 89 23.35 +/- 0.68 0.000% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG12 ILE 89 22.70 +/- 0.70 0.000% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG12 ILE 89 30.85 +/- 0.63 0.000% * 0.0344% (0.35 1.00 0.02 0.02) = 0.000% HA PHE 59 - HG3 LYS+ 38 23.31 +/- 2.79 0.000% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG3 LYS+ 38 29.28 +/- 1.78 0.000% * 0.0085% (0.09 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG12 ILE 89 26.87 +/- 1.09 0.000% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG3 LYS+ 38 25.50 +/- 3.37 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HA SER 13 - HG12 ILE 89 32.27 +/- 2.11 0.000% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.01 A, kept. Peak 1172 (1.24, 1.24, 26.01 ppm): 3 diagonal assignments: * HG3 LYS+ 99 - HG3 LYS+ 99 (1.00) kept HG12 ILE 89 - HG12 ILE 89 (0.17) kept HG3 LYS+ 38 - HG3 LYS+ 38 (0.04) kept Peak 1175 (3.01, 1.24, 26.01 ppm): 15 chemical-shift based assignments, quality = 0.962, support = 4.78, residual support = 177.2: * O T QE LYS+ 99 - HG3 LYS+ 99 2.35 +/- 0.48 68.201% * 89.0505% (1.00 10.00 4.80 175.63) = 95.834% kept O T QE LYS+ 38 - HG3 LYS+ 38 2.77 +/- 0.45 31.674% * 8.3338% (0.09 10.00 4.29 212.38) = 4.165% kept T QE LYS+ 102 - HG3 LYS+ 99 9.01 +/- 1.30 0.040% * 0.6117% (0.69 10.00 0.02 1.18) = 0.000% T QE LYS+ 38 - HG3 LYS+ 99 8.87 +/- 0.96 0.029% * 0.7986% (0.90 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 38 9.17 +/- 1.05 0.028% * 0.0929% (0.10 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - HG3 LYS+ 99 8.90 +/- 0.53 0.019% * 0.0366% (0.41 1.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 38 12.04 +/- 2.36 0.006% * 0.0638% (0.07 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HG12 ILE 89 21.80 +/- 0.84 0.000% * 0.2481% (0.28 10.00 0.02 0.02) = 0.000% HB3 TRP 27 - HG12 ILE 89 14.11 +/- 1.25 0.001% * 0.0162% (0.18 1.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HG12 ILE 89 23.89 +/- 0.59 0.000% * 0.3611% (0.41 10.00 0.02 0.02) = 0.000% HB3 TRP 27 - HG3 LYS+ 99 17.70 +/- 0.80 0.000% * 0.0399% (0.45 1.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HG12 ILE 89 26.54 +/- 1.50 0.000% * 0.3239% (0.36 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - HG3 LYS+ 38 15.48 +/- 1.07 0.001% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HG12 ILE 89 19.72 +/- 0.55 0.000% * 0.0148% (0.17 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HG3 LYS+ 38 17.03 +/- 2.01 0.001% * 0.0042% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 1176 (4.38, 1.70, 30.22 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.81, residual support = 175.6: * T HA LYS+ 99 - QD LYS+ 99 4.03 +/- 0.13 78.710% * 95.6295% (1.00 10.00 5.82 175.63) = 99.985% kept HA LEU 40 - QD LYS+ 99 5.14 +/- 0.36 19.825% * 0.0238% (0.25 1.00 0.02 16.08) = 0.006% T HA LEU 123 - QD LYS+ 99 9.75 +/- 0.84 0.453% * 0.8295% (0.87 10.00 0.02 0.02) = 0.005% T HA LYS+ 99 - QD LYS+ 106 11.30 +/- 0.82 0.183% * 0.7700% (0.81 10.00 0.02 0.02) = 0.002% T HA ILE 56 - QD LYS+ 106 13.53 +/- 0.89 0.062% * 0.7283% (0.76 10.00 0.02 0.02) = 0.001% HA ASN 35 - QD LYS+ 99 10.27 +/- 1.18 0.384% * 0.0923% (0.97 1.00 0.02 0.02) = 0.000% T HA LEU 123 - QD LYS+ 106 16.42 +/- 0.76 0.018% * 0.6679% (0.70 10.00 0.02 0.02) = 0.000% T HA ILE 56 - QD LYS+ 99 18.76 +/- 0.38 0.008% * 0.9046% (0.95 10.00 0.02 0.02) = 0.000% HA ASP- 113 - QD LYS+ 106 13.90 +/- 1.38 0.061% * 0.0643% (0.67 1.00 0.02 0.02) = 0.000% HA LEU 40 - QD LYS+ 106 12.03 +/- 0.85 0.127% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% HA ASN 35 - QD LYS+ 106 16.05 +/- 1.21 0.023% * 0.0743% (0.78 1.00 0.02 0.02) = 0.000% HA PHE 59 - QD LYS+ 106 13.72 +/- 0.72 0.055% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QD LYS+ 99 18.88 +/- 0.52 0.008% * 0.0799% (0.84 1.00 0.02 0.02) = 0.000% HA PHE 59 - QD LYS+ 99 15.52 +/- 0.62 0.025% * 0.0238% (0.25 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QD LYS+ 99 15.61 +/- 1.02 0.025% * 0.0129% (0.14 1.00 0.02 0.02) = 0.000% HA PRO 58 - QD LYS+ 106 16.98 +/- 0.75 0.015% * 0.0119% (0.12 1.00 0.02 0.02) = 0.000% HA PRO 58 - QD LYS+ 99 18.75 +/- 0.52 0.008% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% HA SER 13 - QD LYS+ 99 19.27 +/- 1.34 0.007% * 0.0129% (0.14 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QD LYS+ 106 21.03 +/- 1.17 0.004% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% HA SER 13 - QD LYS+ 106 26.29 +/- 1.26 0.001% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.12 A, kept. Peak 1179 (1.33, 1.70, 30.22 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.87, residual support = 175.6: * O HG2 LYS+ 99 - QD LYS+ 99 2.26 +/- 0.13 99.592% * 91.7123% (1.00 1.00 5.87 175.63) = 99.999% kept T HG2 LYS+ 111 - QD LYS+ 106 9.68 +/- 1.31 0.024% * 2.2577% (0.72 10.00 0.02 0.02) = 0.001% HG LEU 98 - QD LYS+ 106 7.67 +/- 1.89 0.257% * 0.0560% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD LYS+ 99 9.62 +/- 0.72 0.019% * 0.3065% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 99 9.68 +/- 1.35 0.031% * 0.0965% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 99 8.64 +/- 0.61 0.037% * 0.0696% (0.22 1.00 0.02 14.85) = 0.000% HB3 ASP- 44 - QD LYS+ 106 10.52 +/- 0.80 0.011% * 0.1129% (0.36 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 99 19.17 +/- 0.66 0.000% * 2.8041% (0.90 10.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD LYS+ 106 13.04 +/- 0.69 0.003% * 0.2517% (0.81 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 99 12.26 +/- 0.50 0.004% * 0.1770% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 106 12.48 +/- 0.76 0.004% * 0.1425% (0.46 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 106 11.54 +/- 0.98 0.006% * 0.0859% (0.27 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 99 14.75 +/- 0.80 0.001% * 0.2612% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 106 15.38 +/- 1.64 0.001% * 0.2103% (0.67 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 106 15.11 +/- 1.12 0.001% * 0.1828% (0.58 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 106 14.02 +/- 0.96 0.002% * 0.0777% (0.25 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 99 15.43 +/- 0.55 0.001% * 0.1402% (0.45 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD LYS+ 106 17.93 +/- 1.45 0.001% * 0.2468% (0.79 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 106 17.32 +/- 1.67 0.001% * 0.1729% (0.55 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 106 14.88 +/- 1.32 0.001% * 0.0388% (0.12 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 99 18.67 +/- 0.33 0.000% * 0.1067% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 99 23.83 +/- 0.59 0.000% * 0.2148% (0.69 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 99 24.01 +/- 0.54 0.000% * 0.2270% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 99 21.97 +/- 0.35 0.000% * 0.0482% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 1180 (1.24, 1.70, 30.22 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.27, residual support = 175.6: * O T HG3 LYS+ 99 - QD LYS+ 99 2.47 +/- 0.14 96.695% * 94.6730% (1.00 10.00 5.27 175.63) = 99.997% kept QG2 THR 39 - QD LYS+ 99 5.44 +/- 1.23 3.172% * 0.0612% (0.65 1.00 0.02 0.02) = 0.002% T HG3 LYS+ 38 - QD LYS+ 99 9.36 +/- 1.09 0.047% * 0.3553% (0.38 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 106 10.86 +/- 1.19 0.018% * 0.2600% (0.27 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 106 12.78 +/- 0.69 0.005% * 0.7623% (0.81 10.00 0.02 0.02) = 0.000% T QG2 ILE 56 - QD LYS+ 106 10.33 +/- 0.89 0.023% * 0.1697% (0.18 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 106 14.78 +/- 1.22 0.003% * 0.7606% (0.80 10.00 0.02 0.02) = 0.000% T HG12 ILE 89 - QD LYS+ 106 14.67 +/- 1.55 0.003% * 0.3134% (0.33 10.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 99 11.86 +/- 0.97 0.009% * 0.0938% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 106 12.18 +/- 2.04 0.013% * 0.0493% (0.52 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 99 18.77 +/- 0.66 0.001% * 0.9446% (1.00 10.00 0.02 0.02) = 0.000% T QG2 ILE 56 - QD LYS+ 99 15.72 +/- 0.45 0.001% * 0.2108% (0.22 10.00 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 106 13.01 +/- 0.82 0.005% * 0.0493% (0.52 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QD LYS+ 106 17.65 +/- 1.08 0.001% * 0.2861% (0.30 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 99 15.85 +/- 0.86 0.002% * 0.0896% (0.95 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 99 20.19 +/- 0.59 0.000% * 0.3229% (0.34 10.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 106 16.87 +/- 1.24 0.001% * 0.0756% (0.80 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 106 18.46 +/- 1.14 0.001% * 0.0721% (0.76 1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - QD LYS+ 99 24.40 +/- 0.44 0.000% * 0.3892% (0.41 10.00 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 99 20.64 +/- 1.32 0.000% * 0.0612% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 1181 (3.01, 1.70, 30.22 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.48, residual support = 175.6: * O T QE LYS+ 99 - QD LYS+ 99 2.09 +/- 0.02 99.666% * 96.3213% (1.00 10.00 4.48 175.63) = 99.999% kept T QE LYS+ 102 - QD LYS+ 99 8.22 +/- 1.15 0.051% * 0.6616% (0.69 10.00 0.02 1.18) = 0.000% T QE LYS+ 38 - QD LYS+ 99 8.90 +/- 0.77 0.021% * 0.8638% (0.90 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - QD LYS+ 106 9.30 +/- 1.37 0.020% * 0.5327% (0.55 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - QD LYS+ 106 6.01 +/- 0.44 0.196% * 0.0319% (0.33 1.00 0.02 10.52) = 0.000% T QE LYS+ 99 - QD LYS+ 106 11.77 +/- 0.78 0.003% * 0.7755% (0.81 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - QD LYS+ 99 7.82 +/- 0.59 0.041% * 0.0396% (0.41 1.00 0.02 0.02) = 0.000% T QE LYS+ 38 - QD LYS+ 106 16.84 +/- 1.39 0.000% * 0.6955% (0.72 10.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 106 15.33 +/- 1.61 0.001% * 0.0348% (0.36 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 99 17.61 +/- 0.47 0.000% * 0.0432% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 1188 (4.38, 3.01, 42.52 ppm): 30 chemical-shift based assignments, quality = 0.989, support = 5.47, residual support = 173.3: * T HA LYS+ 99 - QE LYS+ 99 3.73 +/- 0.31 57.031% * 95.9088% (1.00 10.00 5.52 175.63) = 98.559% kept HA LEU 40 - QE LYS+ 99 4.10 +/- 0.32 33.616% * 2.3529% (0.25 1.00 1.97 16.08) = 1.425% kept T HA LYS+ 99 - QE LYS+ 102 8.26 +/- 1.01 0.930% * 0.6541% (0.68 10.00 0.02 1.18) = 0.011% HA ASN 35 - QE LYS+ 38 6.47 +/- 0.95 3.308% * 0.0250% (0.26 1.00 0.02 0.02) = 0.001% T HA LYS+ 99 - QE LYS+ 38 9.23 +/- 0.97 0.312% * 0.2587% (0.27 10.00 0.02 0.02) = 0.001% HA LEU 123 - QE LYS+ 99 8.85 +/- 0.97 0.359% * 0.0832% (0.87 1.00 0.02 0.02) = 0.001% HA ASN 35 - QE LYS+ 99 9.88 +/- 1.54 0.319% * 0.0926% (0.97 1.00 0.02 0.02) = 0.001% HA GLU- 15 - QE LYS+ 38 14.48 +/- 5.46 3.091% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HA ASN 35 - QE LYS+ 102 11.24 +/- 1.42 0.115% * 0.0631% (0.66 1.00 0.02 0.02) = 0.000% HA LEU 40 - QE LYS+ 102 9.85 +/- 1.06 0.244% * 0.0163% (0.17 1.00 0.02 0.02) = 0.000% HA LEU 40 - QE LYS+ 38 8.92 +/- 0.74 0.334% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HA SER 13 - QE LYS+ 38 16.16 +/- 4.69 0.252% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HA ILE 56 - QE LYS+ 99 17.72 +/- 0.63 0.005% * 0.0907% (0.95 1.00 0.02 0.02) = 0.000% HA PHE 59 - QE LYS+ 99 14.32 +/- 0.72 0.017% * 0.0239% (0.25 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QE LYS+ 99 13.74 +/- 1.05 0.025% * 0.0130% (0.14 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QE LYS+ 99 18.46 +/- 0.79 0.004% * 0.0801% (0.84 1.00 0.02 0.02) = 0.000% HA LEU 123 - QE LYS+ 102 17.72 +/- 1.14 0.005% * 0.0567% (0.59 1.00 0.02 0.02) = 0.000% HA LEU 123 - QE LYS+ 38 17.39 +/- 2.35 0.009% * 0.0224% (0.23 1.00 0.02 0.02) = 0.000% HA PRO 58 - QE LYS+ 99 17.30 +/- 0.58 0.005% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% HA SER 13 - QE LYS+ 99 17.56 +/- 1.40 0.006% * 0.0130% (0.14 1.00 0.02 0.02) = 0.000% HA ILE 56 - QE LYS+ 102 22.06 +/- 0.65 0.001% * 0.0619% (0.65 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QE LYS+ 102 21.86 +/- 0.91 0.001% * 0.0546% (0.57 1.00 0.02 0.02) = 0.000% HA PHE 59 - QE LYS+ 102 20.51 +/- 0.75 0.002% * 0.0163% (0.17 1.00 0.02 0.02) = 0.000% HA ILE 56 - QE LYS+ 38 24.69 +/- 3.01 0.001% * 0.0245% (0.26 1.00 0.02 0.02) = 0.000% HA PHE 59 - QE LYS+ 38 21.79 +/- 3.34 0.003% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QE LYS+ 102 21.84 +/- 1.88 0.002% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QE LYS+ 38 26.96 +/- 2.21 0.000% * 0.0216% (0.23 1.00 0.02 0.02) = 0.000% HA PRO 58 - QE LYS+ 102 23.88 +/- 0.67 0.001% * 0.0101% (0.11 1.00 0.02 0.02) = 0.000% HA PRO 58 - QE LYS+ 38 23.78 +/- 3.92 0.002% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HA SER 13 - QE LYS+ 102 25.55 +/- 2.03 0.001% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.03 A, kept. Peak 1189 (1.72, 3.01, 42.52 ppm): 18 chemical-shift based assignments, quality = 0.449, support = 4.53, residual support = 175.6: O T QD LYS+ 99 - QE LYS+ 99 2.09 +/- 0.02 90.267% * 59.3751% (0.41 10.00 4.48 175.63) = 93.629% kept HB3 LYS+ 99 - QE LYS+ 99 3.33 +/- 0.51 9.518% * 38.3099% (1.00 1.00 5.31 175.63) = 6.370% kept T QD LYS+ 99 - QE LYS+ 102 8.22 +/- 1.15 0.047% * 0.4049% (0.28 10.00 0.02 1.18) = 0.000% HB3 LYS+ 99 - QE LYS+ 102 7.66 +/- 1.40 0.114% * 0.0985% (0.68 1.00 0.02 1.18) = 0.000% T QD LYS+ 106 - QE LYS+ 102 9.30 +/- 1.37 0.017% * 0.3697% (0.26 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - QE LYS+ 38 8.90 +/- 0.77 0.019% * 0.1602% (0.11 10.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 99 11.77 +/- 0.78 0.003% * 0.5420% (0.38 10.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QE LYS+ 38 10.06 +/- 1.07 0.010% * 0.0390% (0.27 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 99 14.84 +/- 0.57 0.001% * 0.1416% (0.98 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 38 16.84 +/- 1.39 0.000% * 0.1462% (0.10 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 99 13.57 +/- 0.84 0.001% * 0.0322% (0.22 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 102 17.80 +/- 0.60 0.000% * 0.0965% (0.67 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 102 16.68 +/- 0.81 0.000% * 0.0219% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 38 15.83 +/- 2.32 0.001% * 0.0087% (0.06 1.00 0.02 0.02) = 0.000% HB ILE 89 - QE LYS+ 99 23.62 +/- 0.48 0.000% * 0.1104% (0.76 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 38 20.95 +/- 2.32 0.000% * 0.0382% (0.26 1.00 0.02 0.02) = 0.000% HB ILE 89 - QE LYS+ 102 22.57 +/- 0.86 0.000% * 0.0753% (0.52 1.00 0.02 0.02) = 0.000% HB ILE 89 - QE LYS+ 38 26.43 +/- 1.56 0.000% * 0.0298% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 1190 (1.24, 3.01, 42.52 ppm): 30 chemical-shift based assignments, quality = 0.959, support = 4.76, residual support = 176.4: * O T HG3 LYS+ 99 - QE LYS+ 99 2.35 +/- 0.48 63.680% * 85.5495% (1.00 10.00 4.80 175.63) = 95.447% kept O T HG3 LYS+ 38 - QE LYS+ 38 2.77 +/- 0.45 27.205% * 8.6621% (0.10 10.00 4.29 212.38) = 4.129% kept QG2 THR 39 - QE LYS+ 99 4.29 +/- 1.19 8.042% * 3.0029% (0.65 1.00 1.09 0.02) = 0.423% T HG3 LYS+ 99 - QE LYS+ 102 9.01 +/- 1.30 0.035% * 0.5834% (0.68 10.00 0.02 1.18) = 0.000% HG LEU 71 - QE LYS+ 38 10.29 +/- 3.97 0.876% * 0.0229% (0.27 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QE LYS+ 99 9.17 +/- 1.05 0.025% * 0.3211% (0.38 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QE LYS+ 38 8.87 +/- 0.96 0.028% * 0.2308% (0.27 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QE LYS+ 102 12.04 +/- 2.36 0.006% * 0.2190% (0.26 10.00 0.02 0.02) = 0.000% QG2 THR 39 - QE LYS+ 102 10.61 +/- 2.00 0.028% * 0.0377% (0.44 1.00 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 99 10.25 +/- 1.20 0.011% * 0.0848% (0.99 1.00 0.02 0.02) = 0.000% QG2 THR 39 - QE LYS+ 38 7.60 +/- 0.62 0.054% * 0.0149% (0.17 1.00 0.02 28.77) = 0.000% HG13 ILE 19 - QE LYS+ 38 15.01 +/- 4.15 0.005% * 0.0218% (0.26 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 99 14.14 +/- 0.87 0.001% * 0.0809% (0.95 1.00 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 102 16.50 +/- 1.11 0.000% * 0.0578% (0.68 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - QE LYS+ 99 17.41 +/- 0.73 0.000% * 0.0854% (1.00 1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - QE LYS+ 102 21.80 +/- 0.84 0.000% * 0.2399% (0.28 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - QE LYS+ 99 14.88 +/- 0.55 0.001% * 0.0190% (0.22 1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - QE LYS+ 99 23.89 +/- 0.59 0.000% * 0.3517% (0.41 10.00 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 99 20.08 +/- 1.30 0.000% * 0.0553% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 102 20.26 +/- 1.34 0.000% * 0.0552% (0.65 1.00 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 102 19.84 +/- 2.12 0.000% * 0.0377% (0.44 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - QE LYS+ 102 21.15 +/- 0.82 0.000% * 0.0582% (0.68 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QE LYS+ 102 17.70 +/- 0.70 0.000% * 0.0130% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QE LYS+ 99 19.92 +/- 0.84 0.000% * 0.0292% (0.34 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - QE LYS+ 38 21.08 +/- 3.02 0.000% * 0.0230% (0.27 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QE LYS+ 102 20.65 +/- 0.97 0.000% * 0.0199% (0.23 1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - QE LYS+ 38 26.54 +/- 1.50 0.000% * 0.0949% (0.11 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - QE LYS+ 38 20.06 +/- 2.23 0.000% * 0.0051% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 38 23.87 +/- 2.15 0.000% * 0.0149% (0.17 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QE LYS+ 38 27.36 +/- 1.80 0.000% * 0.0079% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 1193 (3.01, 3.01, 42.52 ppm): 3 diagonal assignments: * QE LYS+ 99 - QE LYS+ 99 (1.00) kept QE LYS+ 102 - QE LYS+ 102 (0.47) kept QE LYS+ 38 - QE LYS+ 38 (0.24) kept Peak 1194 (3.81, 3.81, 57.72 ppm): 2 diagonal assignments: * HA GLU- 100 - HA GLU- 100 (1.00) kept HA LYS+ 38 - HA LYS+ 38 (0.01) kept Peak 1195 (2.37, 3.81, 57.72 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 75.9: * O T HB2 GLU- 100 - HA GLU- 100 3.03 +/- 0.04 95.833% * 99.1823% (1.00 10.00 4.26 75.93) = 99.997% kept T HB2 GLU- 100 - HA LYS+ 38 6.58 +/- 2.67 3.903% * 0.0599% (0.06 10.00 0.02 0.02) = 0.002% HB3 PHE 97 - HA GLU- 100 10.66 +/- 0.47 0.052% * 0.0889% (0.90 1.00 0.02 0.02) = 0.000% QG GLN 32 - HA GLU- 100 10.58 +/- 1.29 0.078% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% QG GLN 32 - HA LYS+ 38 9.47 +/- 0.74 0.117% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% T HB2 PRO 58 - HA GLU- 100 24.82 +/- 0.97 0.000% * 0.4447% (0.45 10.00 0.02 0.02) = 0.000% HB3 PHE 97 - HA LYS+ 38 13.11 +/- 0.68 0.015% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HA GLU- 100 21.97 +/- 1.56 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA GLU- 100 24.39 +/- 0.49 0.000% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% T HB2 PRO 58 - HA LYS+ 38 25.53 +/- 1.39 0.000% * 0.0269% (0.03 10.00 0.02 0.02) = 0.000% QG GLU- 79 - HA LYS+ 38 21.72 +/- 1.18 0.001% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA LYS+ 38 26.24 +/- 0.61 0.000% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 1196 (2.04, 3.81, 57.72 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 75.9: * O T HB3 GLU- 100 - HA GLU- 100 2.39 +/- 0.05 91.464% * 99.2716% (1.00 10.00 4.26 75.93) = 99.994% kept T HB3 GLU- 100 - HA LYS+ 38 5.32 +/- 3.03 8.447% * 0.0600% (0.06 10.00 0.02 0.02) = 0.006% HB2 GLN 30 - HA GLU- 100 12.90 +/- 1.21 0.004% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 100 14.87 +/- 1.18 0.002% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA LYS+ 38 11.87 +/- 3.07 0.062% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA GLU- 100 14.02 +/- 1.59 0.003% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLU- 100 16.51 +/- 1.63 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA LYS+ 38 11.56 +/- 0.72 0.008% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA GLU- 100 20.14 +/- 0.53 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA GLU- 100 20.17 +/- 0.46 0.000% * 0.0861% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA LYS+ 38 13.31 +/- 0.97 0.004% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA LYS+ 38 15.14 +/- 2.23 0.003% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLU- 100 19.89 +/- 1.19 0.000% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA GLU- 100 24.09 +/- 0.71 0.000% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLU- 100 24.43 +/- 0.68 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA GLU- 100 30.47 +/- 0.80 0.000% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA LYS+ 38 21.68 +/- 0.74 0.000% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA LYS+ 38 18.50 +/- 2.25 0.001% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA LYS+ 38 22.74 +/- 0.87 0.000% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA LYS+ 38 25.50 +/- 0.67 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA LYS+ 38 31.25 +/- 0.76 0.000% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA LYS+ 38 26.84 +/- 0.54 0.000% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 1197 (2.23, 3.81, 57.72 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.73, residual support = 75.9: * O T HG2 GLU- 100 - HA GLU- 100 2.98 +/- 0.20 89.110% * 99.4988% (1.00 10.00 4.73 75.93) = 99.993% kept T HG2 GLU- 100 - HA LYS+ 38 5.41 +/- 2.05 10.730% * 0.0601% (0.06 10.00 0.02 0.02) = 0.007% HB VAL 70 - HA GLU- 100 10.93 +/- 1.03 0.044% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA GLU- 100 12.65 +/- 0.68 0.017% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLU- 100 14.63 +/- 0.25 0.007% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLU- 100 16.80 +/- 1.13 0.003% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA LYS+ 38 10.71 +/- 1.35 0.061% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA GLU- 100 17.36 +/- 1.46 0.003% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA LYS+ 38 14.65 +/- 0.91 0.007% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLU- 100 24.49 +/- 1.07 0.000% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA LYS+ 38 15.88 +/- 2.76 0.009% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA LYS+ 38 17.40 +/- 0.59 0.002% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA GLU- 100 21.40 +/- 0.97 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA LYS+ 38 15.36 +/- 0.36 0.005% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 100 27.27 +/- 0.75 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA LYS+ 38 24.63 +/- 0.63 0.000% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA LYS+ 38 20.52 +/- 0.47 0.001% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA LYS+ 38 29.11 +/- 0.87 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.08 A, kept. Peak 1198 (3.81, 2.37, 29.04 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 75.9: * O T HA GLU- 100 - HB2 GLU- 100 3.03 +/- 0.04 96.086% * 98.6741% (1.00 10.00 4.26 75.93) = 99.991% kept T HA LYS+ 38 - HB2 GLU- 100 6.58 +/- 2.67 3.913% * 0.2197% (0.22 10.00 0.02 0.02) = 0.009% T HD2 PRO 58 - HB2 GLU- 100 26.80 +/- 0.26 0.000% * 0.9672% (0.98 10.00 0.02 0.02) = 0.000% HA VAL 83 - HB2 GLU- 100 25.39 +/- 1.12 0.000% * 0.0985% (1.00 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 GLU- 100 27.79 +/- 0.82 0.000% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 1199 (2.37, 2.37, 29.04 ppm): 1 diagonal assignment: * HB2 GLU- 100 - HB2 GLU- 100 (1.00) kept Peak 1200 (2.04, 2.37, 29.04 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 75.9: * O T HB3 GLU- 100 - HB2 GLU- 100 1.75 +/- 0.00 99.999% * 99.3690% (1.00 10.00 2.00 75.93) = 100.000% kept HB2 GLN 30 - HB2 GLU- 100 15.54 +/- 0.99 0.000% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HB2 GLU- 100 17.53 +/- 0.96 0.000% * 0.0917% (0.92 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HB2 GLU- 100 18.06 +/- 1.52 0.000% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HB ILE 119 - HB2 GLU- 100 20.23 +/- 0.58 0.000% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HB2 GLU- 100 16.14 +/- 1.24 0.000% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HB VAL 108 - HB2 GLU- 100 20.08 +/- 0.55 0.000% * 0.0862% (0.87 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB2 GLU- 100 24.88 +/- 0.33 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HB2 GLU- 100 22.13 +/- 0.70 0.000% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB2 GLU- 100 24.11 +/- 1.02 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HB2 GLU- 100 31.48 +/- 0.40 0.000% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1201 (2.23, 2.37, 29.04 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.25, residual support = 75.9: * O T HG2 GLU- 100 - HB2 GLU- 100 3.00 +/- 0.04 99.954% * 99.5837% (1.00 10.00 3.25 75.93) = 100.000% kept HB2 MET 96 - HB2 GLU- 100 13.49 +/- 0.46 0.012% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 GLU- 100 14.04 +/- 0.64 0.010% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 70 - HB2 GLU- 100 12.55 +/- 0.64 0.020% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 GLU- 100 19.36 +/- 1.03 0.001% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% QG GLN 17 - HB2 GLU- 100 19.41 +/- 1.10 0.001% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 GLU- 100 26.29 +/- 0.82 0.000% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB2 GLU- 100 27.76 +/- 0.71 0.000% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB2 GLU- 100 23.66 +/- 0.94 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.37 A, kept. Peak 1202 (3.81, 2.04, 29.04 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 75.9: * O T HA GLU- 100 - HB3 GLU- 100 2.39 +/- 0.05 91.551% * 99.5406% (1.00 10.00 4.26 75.93) = 99.979% kept T HA LYS+ 38 - HB3 GLU- 100 5.32 +/- 3.03 8.449% * 0.2216% (0.22 10.00 0.02 0.02) = 0.021% HA VAL 83 - HB3 GLU- 100 25.79 +/- 1.07 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HB3 GLU- 100 27.55 +/- 0.35 0.000% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB3 GLU- 100 28.54 +/- 0.74 0.000% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1203 (2.37, 2.04, 29.04 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 75.9: * O T HB2 GLU- 100 - HB3 GLU- 100 1.75 +/- 0.00 99.997% * 99.6840% (1.00 10.00 2.00 75.93) = 100.000% kept HB3 PHE 97 - HB3 GLU- 100 11.88 +/- 0.38 0.001% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% QG GLN 32 - HB3 GLU- 100 11.82 +/- 1.34 0.001% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HB3 GLU- 100 25.41 +/- 0.65 0.000% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HB3 GLU- 100 23.87 +/- 1.50 0.000% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB3 GLU- 100 26.43 +/- 0.85 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1204 (2.04, 2.04, 29.04 ppm): 1 diagonal assignment: * HB3 GLU- 100 - HB3 GLU- 100 (1.00) kept Peak 1205 (2.23, 2.04, 29.04 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.25, residual support = 75.9: * O T HG2 GLU- 100 - HB3 GLU- 100 2.36 +/- 0.09 99.991% * 99.0882% (1.00 10.00 3.25 75.93) = 100.000% kept T HB VAL 70 - HB3 GLU- 100 12.63 +/- 0.89 0.005% * 0.3058% (0.31 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HB3 GLU- 100 14.35 +/- 0.47 0.002% * 0.0720% (0.73 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 GLU- 100 15.44 +/- 0.45 0.001% * 0.0860% (0.87 1.00 0.02 0.02) = 0.000% T QG GLN 17 - HB3 GLU- 100 19.15 +/- 1.28 0.000% * 0.2471% (0.25 10.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 GLU- 100 18.73 +/- 1.22 0.000% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 GLU- 100 26.61 +/- 0.89 0.000% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 GLU- 100 23.27 +/- 1.06 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB3 GLU- 100 28.81 +/- 0.65 0.000% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.02 A, kept. Peak 1206 (3.81, 2.23, 38.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.73, residual support = 75.9: * O T HA GLU- 100 - HG2 GLU- 100 2.98 +/- 0.20 89.255% * 99.5406% (1.00 10.00 4.73 75.93) = 99.973% kept T HA LYS+ 38 - HG2 GLU- 100 5.41 +/- 2.05 10.744% * 0.2216% (0.22 10.00 0.02 0.02) = 0.027% HD2 PRO 58 - HG2 GLU- 100 26.58 +/- 0.57 0.000% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG2 GLU- 100 26.70 +/- 0.95 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HG2 GLU- 100 28.09 +/- 0.66 0.000% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 1207 (2.37, 2.23, 38.95 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.25, residual support = 75.9: * O T HB2 GLU- 100 - HG2 GLU- 100 3.00 +/- 0.04 99.938% * 99.6840% (1.00 10.00 3.25 75.93) = 100.000% kept HB3 PHE 97 - HG2 GLU- 100 11.27 +/- 0.64 0.039% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% QG GLN 32 - HG2 GLU- 100 12.65 +/- 1.14 0.022% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HG2 GLU- 100 24.29 +/- 0.68 0.000% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HG2 GLU- 100 23.98 +/- 1.14 0.000% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HG2 GLU- 100 25.18 +/- 1.03 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.24 A, kept. Peak 1208 (2.04, 2.23, 38.95 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 3.25, residual support = 75.9: * O T HB3 GLU- 100 - HG2 GLU- 100 2.36 +/- 0.09 99.993% * 98.4783% (1.00 10.00 3.25 75.93) = 100.000% kept T HB3 PRO 68 - HG2 GLU- 100 15.90 +/- 1.77 0.001% * 0.5575% (0.57 10.00 0.02 0.02) = 0.000% T QB GLU- 15 - HG2 GLU- 100 14.33 +/- 1.25 0.002% * 0.2192% (0.22 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 GLU- 100 14.98 +/- 1.00 0.002% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HG2 GLU- 100 17.02 +/- 1.08 0.001% * 0.0909% (0.92 1.00 0.02 0.02) = 0.000% T HB2 GLN 17 - HG2 GLU- 100 20.80 +/- 0.87 0.000% * 0.2192% (0.22 10.00 0.02 0.02) = 0.000% HB ILE 119 - HG2 GLU- 100 19.86 +/- 0.64 0.000% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG2 GLU- 100 21.50 +/- 0.50 0.000% * 0.0854% (0.87 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG2 GLU- 100 25.52 +/- 0.78 0.000% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG2 GLU- 100 24.94 +/- 0.84 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG2 GLU- 100 31.49 +/- 0.60 0.000% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 1209 (2.23, 2.23, 38.95 ppm): 1 diagonal assignment: * HG2 GLU- 100 - HG2 GLU- 100 (1.00) kept Peak 1210 (4.14, 4.14, 45.70 ppm): 1 diagonal assignment: * HA1 GLY 101 - HA1 GLY 101 (1.00) kept Peak 1211 (3.52, 4.14, 45.70 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 15.4: * O T HA2 GLY 101 - HA1 GLY 101 1.75 +/- 0.00 100.000% * 99.9625% (1.00 10.00 2.00 15.44) = 100.000% kept HA LEU 63 - HA1 GLY 101 16.90 +/- 0.84 0.000% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 1212 (4.14, 3.52, 45.70 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 15.4: * O T HA1 GLY 101 - HA2 GLY 101 1.75 +/- 0.00 99.990% * 99.5312% (1.00 10.00 2.00 15.44) = 100.000% kept HA ALA 34 - HA2 GLY 101 9.36 +/- 1.89 0.008% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% HA ASN 28 - HA2 GLY 101 12.51 +/- 1.89 0.001% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% HA THR 26 - HA2 GLY 101 18.35 +/- 1.86 0.000% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HA LEU 115 - HA2 GLY 101 20.29 +/- 0.46 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HA2 GLY 101 21.78 +/- 0.40 0.000% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HA ALA 124 - HA2 GLY 101 21.59 +/- 1.21 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HA2 GLY 101 28.42 +/- 1.02 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 1213 (3.52, 3.52, 45.70 ppm): 1 diagonal assignment: * HA2 GLY 101 - HA2 GLY 101 (1.00) kept Peak 1214 (4.60, 4.60, 54.68 ppm): 1 diagonal assignment: * HA LYS+ 102 - HA LYS+ 102 (1.00) kept Peak 1215 (1.81, 4.60, 54.68 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 160.3: * O T QB LYS+ 102 - HA LYS+ 102 2.37 +/- 0.09 98.254% * 99.0531% (1.00 10.00 6.31 160.30) = 99.999% kept HG12 ILE 103 - HA LYS+ 102 4.71 +/- 0.24 1.719% * 0.0338% (0.34 1.00 0.02 22.36) = 0.001% T HB VAL 41 - HA LYS+ 102 9.88 +/- 1.06 0.022% * 0.4821% (0.49 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 102 13.76 +/- 0.55 0.003% * 0.0956% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA LYS+ 102 17.27 +/- 0.64 0.001% * 0.0680% (0.69 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HA LYS+ 102 20.61 +/- 0.33 0.000% * 0.0971% (0.98 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 102 22.18 +/- 0.22 0.000% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 102 23.70 +/- 0.81 0.000% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA LYS+ 102 19.76 +/- 0.61 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA LYS+ 102 25.52 +/- 0.76 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 1216 (1.45, 4.60, 54.68 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 160.3: * O T HG2 LYS+ 102 - HA LYS+ 102 3.21 +/- 0.50 99.788% * 99.3298% (1.00 10.00 5.75 160.30) = 100.000% kept HG LEU 40 - HA LYS+ 102 10.00 +/- 0.46 0.155% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 73 - HA LYS+ 102 14.30 +/- 0.61 0.019% * 0.0974% (0.98 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA LYS+ 102 16.04 +/- 0.55 0.008% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 67 - HA LYS+ 102 16.66 +/- 1.73 0.007% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HA LYS+ 102 19.00 +/- 0.70 0.003% * 0.0862% (0.87 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HA LYS+ 102 19.68 +/- 0.43 0.003% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA LYS+ 102 16.64 +/- 0.38 0.007% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 61 - HA LYS+ 102 19.80 +/- 0.35 0.002% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 102 19.36 +/- 0.28 0.003% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 102 20.41 +/- 1.15 0.002% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 102 22.68 +/- 1.53 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 115 - HA LYS+ 102 21.59 +/- 0.50 0.001% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 1217 (1.38, 4.60, 54.68 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 160.3: * O T HG3 LYS+ 102 - HA LYS+ 102 3.15 +/- 0.66 70.744% * 96.7067% (1.00 10.00 5.05 160.30) = 99.984% kept QB LEU 98 - HA LYS+ 102 3.86 +/- 0.28 27.813% * 0.0330% (0.34 1.00 0.02 1.13) = 0.013% T HG3 LYS+ 106 - HA LYS+ 102 9.14 +/- 0.36 0.149% * 0.9148% (0.95 10.00 0.02 0.02) = 0.002% HG LEU 98 - HA LYS+ 102 6.55 +/- 0.54 1.257% * 0.0269% (0.28 1.00 0.02 1.13) = 0.000% T HG3 LYS+ 33 - HA LYS+ 102 16.88 +/- 1.31 0.004% * 0.9148% (0.95 10.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 102 12.86 +/- 0.44 0.020% * 0.0948% (0.98 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 102 23.80 +/- 0.57 0.001% * 0.9479% (0.98 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 102 16.56 +/- 0.66 0.004% * 0.0965% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 102 16.51 +/- 1.33 0.006% * 0.0191% (0.20 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 102 20.73 +/- 0.25 0.001% * 0.0398% (0.41 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 102 21.13 +/- 0.71 0.001% * 0.0363% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 102 23.93 +/- 1.81 0.001% * 0.0587% (0.61 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 102 25.45 +/- 0.36 0.000% * 0.0959% (0.99 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 102 21.07 +/- 0.56 0.001% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 1218 (1.68, 4.60, 54.68 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 160.3: * T QD LYS+ 102 - HA LYS+ 102 2.75 +/- 0.69 99.366% * 98.2489% (1.00 10.00 5.05 160.30) = 100.000% kept QD LYS+ 38 - HA LYS+ 102 10.29 +/- 2.42 0.131% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HA LYS+ 102 8.17 +/- 0.29 0.274% * 0.0219% (0.22 1.00 0.02 1.18) = 0.000% QD LYS+ 106 - HA LYS+ 102 9.11 +/- 0.96 0.209% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 102 22.45 +/- 0.92 0.001% * 0.6749% (0.69 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 102 14.55 +/- 0.40 0.009% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 102 22.62 +/- 0.51 0.001% * 0.5562% (0.57 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 102 15.66 +/- 0.81 0.007% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 102 19.45 +/- 0.66 0.002% * 0.0907% (0.92 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 102 21.62 +/- 1.39 0.001% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 102 21.43 +/- 0.39 0.001% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 102 23.34 +/- 0.21 0.001% * 0.0929% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.03 A, kept. Peak 1219 (3.02, 4.60, 54.68 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 160.3: * T QE LYS+ 102 - HA LYS+ 102 3.12 +/- 0.35 99.705% * 98.4155% (1.00 10.00 5.05 160.30) = 99.998% kept T QE LYS+ 99 - HA LYS+ 102 9.22 +/- 0.44 0.195% * 0.6760% (0.69 10.00 0.02 1.18) = 0.001% T QE LYS+ 38 - HA LYS+ 102 11.79 +/- 2.69 0.100% * 0.9085% (0.92 10.00 0.02 0.02) = 0.001% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1220 (4.60, 1.81, 34.65 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 160.3: * O T HA LYS+ 102 - QB LYS+ 102 2.37 +/- 0.09 99.966% * 99.1785% (1.00 10.00 6.31 160.30) = 100.000% kept T HA LYS+ 102 - HB VAL 41 9.88 +/- 1.06 0.023% * 0.4456% (0.45 10.00 0.02 0.02) = 0.000% HA CYS 21 - HB VAL 41 12.51 +/- 0.59 0.005% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HA ALA 20 - HB VAL 41 12.51 +/- 0.50 0.005% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HA CYS 21 - QB LYS+ 102 20.44 +/- 0.83 0.000% * 0.0828% (0.84 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QB LYS+ 102 19.86 +/- 0.54 0.000% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HB VAL 41 20.23 +/- 0.82 0.000% * 0.0217% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 20 - QB LYS+ 102 20.34 +/- 0.70 0.000% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA CYS 50 - HB VAL 41 22.16 +/- 1.20 0.000% * 0.0200% (0.20 1.00 0.02 0.02) = 0.000% HA CYS 50 - QB LYS+ 102 25.40 +/- 0.69 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HA TRP 49 - QB LYS+ 102 29.12 +/- 0.23 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HA TRP 49 - HB VAL 41 25.49 +/- 0.43 0.000% * 0.0288% (0.29 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 1221 (1.81, 1.81, 34.65 ppm): 2 diagonal assignments: * QB LYS+ 102 - QB LYS+ 102 (1.00) kept HB VAL 41 - HB VAL 41 (0.22) kept Peak 1222 (1.45, 1.81, 34.65 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 160.3: * O T HG2 LYS+ 102 - QB LYS+ 102 2.32 +/- 0.12 98.488% * 96.6607% (1.00 10.00 5.31 160.30) = 99.999% kept HG LEU 73 - HB VAL 41 5.12 +/- 0.41 1.004% * 0.0426% (0.44 1.00 0.02 0.58) = 0.000% HG LEU 40 - HB VAL 41 6.30 +/- 1.00 0.396% * 0.0348% (0.36 1.00 0.02 20.44) = 0.000% T HG2 LYS+ 102 - HB VAL 41 11.46 +/- 1.20 0.009% * 0.4343% (0.45 10.00 0.02 0.02) = 0.000% HG LEU 40 - QB LYS+ 102 8.60 +/- 0.65 0.046% * 0.0774% (0.80 1.00 0.02 0.02) = 0.000% T HG LEU 67 - HB VAL 41 11.39 +/- 0.66 0.008% * 0.2983% (0.31 10.00 0.02 0.02) = 0.000% T HG LEU 67 - QB LYS+ 102 14.31 +/- 1.82 0.003% * 0.6640% (0.69 10.00 0.02 0.02) = 0.000% T QG LYS+ 66 - QB LYS+ 102 16.47 +/- 0.74 0.001% * 0.8385% (0.87 10.00 0.02 0.02) = 0.000% T QG LYS+ 66 - HB VAL 41 14.74 +/- 0.50 0.002% * 0.3767% (0.39 10.00 0.02 0.02) = 0.000% HB3 LEU 67 - HB VAL 41 10.12 +/- 0.72 0.017% * 0.0298% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 73 - QB LYS+ 102 13.88 +/- 0.57 0.002% * 0.0947% (0.98 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QB LYS+ 102 13.89 +/- 0.74 0.002% * 0.0664% (0.69 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HB VAL 41 10.71 +/- 1.11 0.013% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 120 - QB LYS+ 102 14.06 +/- 0.42 0.002% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 61 - HB VAL 41 14.05 +/- 0.45 0.002% * 0.0229% (0.24 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QB LYS+ 102 17.83 +/- 0.33 0.001% * 0.0774% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 61 - QB LYS+ 102 17.90 +/- 0.41 0.001% * 0.0509% (0.53 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HB VAL 41 16.92 +/- 0.71 0.001% * 0.0348% (0.36 1.00 0.02 0.02) = 0.000% QB ALA 110 - QB LYS+ 102 17.97 +/- 0.33 0.000% * 0.0298% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 80 - HB VAL 41 16.25 +/- 0.91 0.001% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 120 - HB VAL 41 16.38 +/- 0.47 0.001% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 110 - HB VAL 41 17.09 +/- 0.68 0.001% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QB LYS+ 102 18.90 +/- 1.03 0.000% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 115 - QB LYS+ 102 19.36 +/- 0.53 0.000% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 80 - QB LYS+ 102 22.09 +/- 1.27 0.000% * 0.0330% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 115 - HB VAL 41 19.18 +/- 0.74 0.000% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 1223 (1.38, 1.81, 34.65 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 160.3: * O T HG3 LYS+ 102 - QB LYS+ 102 2.36 +/- 0.18 89.764% * 92.5118% (1.00 10.00 4.75 160.30) = 99.992% kept T QB LEU 98 - HB VAL 41 4.97 +/- 1.03 2.420% * 0.1418% (0.15 10.00 0.02 19.00) = 0.004% T HB VAL 42 - HB VAL 41 6.11 +/- 0.28 0.322% * 0.4075% (0.44 10.00 0.02 22.88) = 0.002% HG LEU 98 - HB VAL 41 4.94 +/- 1.38 5.462% * 0.0116% (0.12 1.00 0.02 19.00) = 0.001% QB LEU 98 - QB LYS+ 102 4.71 +/- 0.31 1.671% * 0.0316% (0.34 1.00 0.02 1.13) = 0.001% T HG3 LYS+ 106 - QB LYS+ 102 8.93 +/- 0.46 0.036% * 0.8751% (0.95 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HB VAL 41 9.09 +/- 1.45 0.057% * 0.3932% (0.43 10.00 0.02 0.02) = 0.000% T HB VAL 42 - QB LYS+ 102 11.94 +/- 0.52 0.006% * 0.9068% (0.98 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HB VAL 41 7.63 +/- 0.48 0.090% * 0.0415% (0.45 1.00 0.02 0.58) = 0.000% HG LEU 98 - QB LYS+ 102 7.15 +/- 0.49 0.142% * 0.0257% (0.28 1.00 0.02 1.13) = 0.000% T HG3 LYS+ 102 - HB VAL 41 11.84 +/- 1.23 0.008% * 0.4157% (0.45 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HB VAL 41 11.86 +/- 1.44 0.007% * 0.3932% (0.43 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QB LYS+ 102 15.69 +/- 1.39 0.001% * 0.8751% (0.95 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HB VAL 41 16.55 +/- 0.86 0.001% * 0.4075% (0.44 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QB LYS+ 102 21.16 +/- 0.56 0.000% * 0.9068% (0.98 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QB LYS+ 102 22.93 +/- 0.42 0.000% * 0.9169% (0.99 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - QB LYS+ 102 16.02 +/- 0.59 0.001% * 0.0923% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 124 - QB LYS+ 102 13.50 +/- 1.17 0.003% * 0.0183% (0.20 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - HB VAL 41 23.63 +/- 0.56 0.000% * 0.4120% (0.45 10.00 0.02 0.02) = 0.000% QB ALA 12 - HB VAL 41 16.90 +/- 2.47 0.001% * 0.0252% (0.27 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HB VAL 41 12.65 +/- 0.34 0.004% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QB LYS+ 102 19.51 +/- 0.35 0.000% * 0.0380% (0.41 1.00 0.02 0.02) = 0.000% QB ALA 12 - QB LYS+ 102 21.39 +/- 1.67 0.000% * 0.0561% (0.61 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HB VAL 41 17.30 +/- 1.04 0.001% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB VAL 41 17.22 +/- 0.55 0.001% * 0.0156% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 84 - QB LYS+ 102 20.46 +/- 0.54 0.000% * 0.0347% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB VAL 41 17.20 +/- 1.09 0.001% * 0.0082% (0.09 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB LYS+ 102 19.98 +/- 0.44 0.000% * 0.0143% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 1224 (1.68, 1.81, 34.65 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 160.3: * O T QD LYS+ 102 - QB LYS+ 102 2.35 +/- 0.36 98.661% * 94.6216% (1.00 10.00 4.75 160.30) = 99.998% kept T QD LYS+ 38 - QB LYS+ 102 8.54 +/- 2.36 0.143% * 0.7577% (0.80 10.00 0.02 0.02) = 0.001% T QD LYS+ 38 - HB VAL 41 9.48 +/- 1.60 0.078% * 0.3404% (0.36 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - QB LYS+ 102 5.84 +/- 0.60 0.802% * 0.0211% (0.22 1.00 0.02 1.18) = 0.000% T QD LYS+ 102 - HB VAL 41 11.20 +/- 1.16 0.017% * 0.4252% (0.45 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB VAL 41 7.14 +/- 0.63 0.183% * 0.0175% (0.18 1.00 0.02 0.58) = 0.000% QD LYS+ 106 - QB LYS+ 102 9.02 +/- 0.80 0.050% * 0.0236% (0.25 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB VAL 41 16.12 +/- 0.65 0.001% * 0.2407% (0.25 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QB LYS+ 102 12.27 +/- 0.45 0.007% * 0.0498% (0.53 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HB VAL 41 9.40 +/- 0.36 0.032% * 0.0095% (0.10 1.00 0.02 0.02) = 0.000% T HB2 LEU 123 - HB VAL 41 18.24 +/- 0.73 0.001% * 0.3925% (0.41 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QB LYS+ 102 20.36 +/- 0.84 0.000% * 0.6500% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QB LYS+ 102 20.06 +/- 0.61 0.000% * 0.5357% (0.57 10.00 0.02 0.02) = 0.000% T HG3 PRO 93 - QB LYS+ 102 21.89 +/- 0.35 0.000% * 0.8951% (0.95 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - HB VAL 41 11.48 +/- 1.74 0.017% * 0.0106% (0.11 1.00 0.02 0.02) = 0.000% T HG3 PRO 93 - HB VAL 41 19.87 +/- 0.96 0.000% * 0.4022% (0.43 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - QB LYS+ 102 16.25 +/- 0.62 0.001% * 0.0873% (0.92 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QB LYS+ 102 15.27 +/- 0.65 0.002% * 0.0389% (0.41 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB VAL 41 22.71 +/- 1.04 0.000% * 0.2920% (0.31 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HB VAL 41 14.83 +/- 0.64 0.002% * 0.0224% (0.24 1.00 0.02 0.02) = 0.000% HB VAL 83 - HB VAL 41 16.57 +/- 0.67 0.001% * 0.0275% (0.29 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QB LYS+ 102 20.48 +/- 0.43 0.000% * 0.0536% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 83 - QB LYS+ 102 21.26 +/- 1.15 0.000% * 0.0612% (0.65 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HB VAL 41 19.29 +/- 1.00 0.000% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.56 A violated in 0 structures by 0.06 A, kept. Peak 1225 (3.02, 1.81, 34.65 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 160.3: * T QE LYS+ 102 - QB LYS+ 102 2.58 +/- 0.45 99.405% * 97.2926% (1.00 10.00 4.75 160.30) = 99.996% kept T QE LYS+ 99 - QB LYS+ 102 7.14 +/- 0.66 0.309% * 0.6683% (0.69 10.00 0.02 1.18) = 0.002% T QE LYS+ 38 - QB LYS+ 102 9.95 +/- 2.53 0.097% * 0.8981% (0.92 10.00 0.02 0.02) = 0.001% T QE LYS+ 99 - HB VAL 41 8.42 +/- 0.38 0.127% * 0.3003% (0.31 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HB VAL 41 10.69 +/- 1.49 0.043% * 0.4036% (0.41 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HB VAL 41 11.48 +/- 1.12 0.020% * 0.4372% (0.45 10.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1226 (4.60, 1.45, 25.01 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 160.3: * O T HA LYS+ 102 - HG2 LYS+ 102 3.21 +/- 0.50 99.997% * 99.7392% (1.00 10.00 5.75 160.30) = 100.000% kept HA CYS 21 - HG2 LYS+ 102 23.33 +/- 1.11 0.001% * 0.0833% (0.84 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HG2 LYS+ 102 23.24 +/- 1.26 0.001% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 20 - HG2 LYS+ 102 23.42 +/- 1.09 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA CYS 50 - HG2 LYS+ 102 29.37 +/- 1.54 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HA TRP 49 - HG2 LYS+ 102 33.49 +/- 1.15 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 1227 (1.81, 1.45, 25.01 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 160.3: * O T QB LYS+ 102 - HG2 LYS+ 102 2.32 +/- 0.12 99.844% * 98.4503% (1.00 10.00 5.31 160.30) = 100.000% kept HG12 ILE 103 - HG2 LYS+ 102 7.32 +/- 0.74 0.144% * 0.0336% (0.34 1.00 0.02 22.36) = 0.000% T HB VAL 41 - HG2 LYS+ 102 11.46 +/- 1.20 0.009% * 0.4792% (0.49 10.00 0.02 0.02) = 0.000% T QB LYS+ 66 - HG2 LYS+ 102 17.62 +/- 1.19 0.001% * 0.6763% (0.69 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG2 LYS+ 102 14.79 +/- 1.01 0.002% * 0.0950% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG2 LYS+ 102 21.30 +/- 1.05 0.000% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG2 LYS+ 102 24.31 +/- 1.17 0.000% * 0.0909% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 LYS+ 102 19.85 +/- 1.68 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG2 LYS+ 102 24.75 +/- 1.19 0.000% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG2 LYS+ 102 27.61 +/- 1.50 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 1228 (1.45, 1.45, 25.01 ppm): 1 diagonal assignment: * HG2 LYS+ 102 - HG2 LYS+ 102 (1.00) kept Peak 1229 (1.38, 1.45, 25.01 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 160.3: * O T HG3 LYS+ 102 - HG2 LYS+ 102 1.75 +/- 0.00 99.903% * 96.7067% (1.00 10.00 4.42 160.30) = 100.000% kept QB LEU 98 - HG2 LYS+ 102 5.88 +/- 0.62 0.085% * 0.0330% (0.34 1.00 0.02 1.13) = 0.000% T HG3 LYS+ 106 - HG2 LYS+ 102 11.06 +/- 1.34 0.002% * 0.9148% (0.95 10.00 0.02 0.02) = 0.000% HG LEU 98 - HG2 LYS+ 102 8.70 +/- 0.81 0.008% * 0.0269% (0.28 1.00 0.02 1.13) = 0.000% T HG3 LYS+ 33 - HG2 LYS+ 102 17.69 +/- 1.62 0.000% * 0.9148% (0.95 10.00 0.02 0.02) = 0.000% HB VAL 42 - HG2 LYS+ 102 14.29 +/- 1.06 0.000% * 0.0948% (0.98 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HG2 LYS+ 102 24.71 +/- 1.30 0.000% * 0.9479% (0.98 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HG2 LYS+ 102 18.51 +/- 0.95 0.000% * 0.0965% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG2 LYS+ 102 16.05 +/- 2.19 0.000% * 0.0191% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 12 - HG2 LYS+ 102 24.26 +/- 1.72 0.000% * 0.0587% (0.61 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG2 LYS+ 102 22.85 +/- 1.17 0.000% * 0.0398% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HG2 LYS+ 102 26.85 +/- 1.63 0.000% * 0.0959% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG2 LYS+ 102 23.34 +/- 0.86 0.000% * 0.0363% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG2 LYS+ 102 23.08 +/- 0.97 0.000% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1230 (1.68, 1.45, 25.01 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 160.3: * O T QD LYS+ 102 - HG2 LYS+ 102 2.19 +/- 0.01 99.832% * 98.2489% (1.00 10.00 4.42 160.30) = 100.000% kept QD LYS+ 38 - HG2 LYS+ 102 9.66 +/- 3.38 0.059% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG2 LYS+ 102 7.43 +/- 0.99 0.098% * 0.0219% (0.22 1.00 0.02 1.18) = 0.000% QD LYS+ 106 - HG2 LYS+ 102 11.03 +/- 1.44 0.009% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 102 14.93 +/- 1.65 0.001% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 102 23.92 +/- 1.85 0.000% * 0.6749% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 102 23.33 +/- 1.03 0.000% * 0.5562% (0.57 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 102 19.34 +/- 1.72 0.000% * 0.0907% (0.92 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 102 17.69 +/- 0.95 0.000% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 102 25.51 +/- 1.15 0.000% * 0.0929% (0.95 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 102 24.22 +/- 1.40 0.000% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 102 23.78 +/- 0.99 0.000% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 1231 (3.02, 1.45, 25.01 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 160.3: * O T QE LYS+ 102 - HG2 LYS+ 102 3.27 +/- 0.12 99.181% * 98.4155% (1.00 10.00 4.42 160.30) = 99.993% kept T QE LYS+ 38 - HG2 LYS+ 102 11.15 +/- 3.64 0.429% * 0.9085% (0.92 10.00 0.02 0.02) = 0.004% T QE LYS+ 99 - HG2 LYS+ 102 8.80 +/- 1.10 0.389% * 0.6760% (0.69 10.00 0.02 1.18) = 0.003% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1232 (4.60, 1.38, 25.01 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 160.3: * O T HA LYS+ 102 - HG3 LYS+ 102 3.15 +/- 0.66 99.531% * 97.9004% (1.00 10.00 5.05 160.30) = 99.999% kept T HA LYS+ 102 - HG3 LYS+ 106 9.14 +/- 0.36 0.278% * 0.1784% (0.18 10.00 0.02 0.02) = 0.001% T HA LYS+ 102 - HG3 LYS+ 33 16.88 +/- 1.31 0.007% * 0.4863% (0.50 10.00 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 33 12.08 +/- 1.14 0.062% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% T HA LYS+ 102 - HG3 LYS+ 65 23.80 +/- 0.57 0.001% * 0.7967% (0.81 10.00 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 65 13.62 +/- 1.26 0.028% * 0.0158% (0.16 1.00 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 65 17.40 +/- 1.26 0.006% * 0.0665% (0.68 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 106 12.37 +/- 0.26 0.044% * 0.0087% (0.09 1.00 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 33 13.78 +/- 0.84 0.025% * 0.0096% (0.10 1.00 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 65 19.77 +/- 2.28 0.003% * 0.0357% (0.36 1.00 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 65 22.20 +/- 1.75 0.001% * 0.0515% (0.53 1.00 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 102 23.67 +/- 1.31 0.001% * 0.0818% (0.84 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 65 21.85 +/- 0.85 0.001% * 0.0388% (0.40 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 102 23.26 +/- 1.13 0.001% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 106 20.48 +/- 0.91 0.002% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 106 19.88 +/- 0.72 0.003% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 102 23.77 +/- 1.21 0.001% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 106 19.21 +/- 0.82 0.003% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 102 29.52 +/- 1.42 0.000% * 0.0439% (0.45 1.00 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 106 24.37 +/- 0.49 0.001% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 33 27.59 +/- 1.37 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 33 28.18 +/- 0.61 0.000% * 0.0237% (0.24 1.00 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 33 29.85 +/- 0.92 0.000% * 0.0315% (0.32 1.00 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 102 33.66 +/- 0.97 0.000% * 0.0633% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.06 A, kept. Peak 1233 (1.81, 1.38, 25.01 ppm): 40 chemical-shift based assignments, quality = 0.964, support = 4.92, residual support = 160.5: * O T QB LYS+ 102 - HG3 LYS+ 102 2.36 +/- 0.18 50.696% * 78.9984% (1.00 10.00 4.75 160.30) = 82.190% kept O QB LYS+ 65 - HG3 LYS+ 65 2.39 +/- 0.18 48.203% * 18.0029% (0.80 1.00 5.71 161.24) = 17.809% kept HB3 GLN 17 - HG3 LYS+ 65 7.32 +/- 1.98 0.258% * 0.0313% (0.40 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 LYS+ 33 6.57 +/- 1.09 0.175% * 0.0379% (0.48 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 65 6.60 +/- 0.42 0.121% * 0.0442% (0.56 1.00 0.02 27.75) = 0.000% T HB VAL 41 - HG3 LYS+ 33 9.09 +/- 1.45 0.027% * 0.1910% (0.24 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 LYS+ 102 7.36 +/- 0.84 0.098% * 0.0269% (0.34 1.00 0.02 22.36) = 0.000% T QB LYS+ 102 - HG3 LYS+ 106 8.93 +/- 0.46 0.018% * 0.1439% (0.18 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 LYS+ 106 5.53 +/- 0.52 0.382% * 0.0049% (0.06 1.00 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 102 11.84 +/- 1.23 0.004% * 0.3845% (0.49 10.00 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 106 11.86 +/- 1.44 0.004% * 0.0701% (0.09 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 LYS+ 33 15.69 +/- 1.39 0.001% * 0.3924% (0.50 10.00 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 65 16.55 +/- 0.86 0.000% * 0.3129% (0.40 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 LYS+ 65 14.20 +/- 1.00 0.001% * 0.0620% (0.79 1.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 LYS+ 65 21.16 +/- 0.56 0.000% * 0.6429% (0.81 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 LYS+ 102 15.26 +/- 0.95 0.001% * 0.0762% (0.97 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 65 11.79 +/- 0.89 0.004% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 33 14.26 +/- 1.64 0.001% * 0.0191% (0.24 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 106 13.90 +/- 0.40 0.001% * 0.0133% (0.17 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 102 18.00 +/- 0.84 0.000% * 0.0543% (0.69 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 LYS+ 33 17.67 +/- 1.22 0.000% * 0.0385% (0.49 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 65 19.01 +/- 1.16 0.000% * 0.0593% (0.75 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 33 17.34 +/- 1.27 0.000% * 0.0270% (0.34 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 106 14.66 +/- 0.67 0.001% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 LYS+ 106 15.72 +/- 0.64 0.001% * 0.0139% (0.18 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 LYS+ 102 21.68 +/- 0.71 0.000% * 0.0774% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 LYS+ 33 16.73 +/- 1.14 0.000% * 0.0134% (0.17 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 LYS+ 106 17.54 +/- 0.36 0.000% * 0.0141% (0.18 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 102 24.41 +/- 1.03 0.000% * 0.0729% (0.92 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 LYS+ 65 21.34 +/- 0.91 0.000% * 0.0219% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 102 20.17 +/- 1.34 0.000% * 0.0122% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 65 19.58 +/- 1.32 0.000% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 102 25.22 +/- 1.01 0.000% * 0.0385% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 106 16.16 +/- 0.57 0.000% * 0.0022% (0.03 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 33 26.52 +/- 0.89 0.000% * 0.0362% (0.46 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 106 17.21 +/- 0.68 0.000% * 0.0022% (0.03 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 106 22.29 +/- 0.51 0.000% * 0.0070% (0.09 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 33 23.25 +/- 1.64 0.000% * 0.0061% (0.08 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 102 27.70 +/- 0.99 0.000% * 0.0122% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 33 28.92 +/- 0.82 0.000% * 0.0061% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 1234 (1.45, 1.38, 25.01 ppm): 52 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 160.3: * O T HG2 LYS+ 102 - HG3 LYS+ 102 1.75 +/- 0.00 98.508% * 96.9231% (1.00 10.00 4.42 160.30) = 99.999% kept QB ALA 61 - HG3 LYS+ 65 4.30 +/- 1.04 1.344% * 0.0415% (0.43 1.00 0.02 0.02) = 0.001% QG LYS+ 66 - HG3 LYS+ 65 5.68 +/- 0.57 0.103% * 0.0684% (0.71 1.00 0.02 27.75) = 0.000% HG LEU 67 - HG3 LYS+ 65 9.29 +/- 1.71 0.011% * 0.0542% (0.56 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HG3 LYS+ 106 11.06 +/- 1.34 0.002% * 0.1766% (0.18 10.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 65 9.01 +/- 0.74 0.006% * 0.0542% (0.56 1.00 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 33 9.12 +/- 0.94 0.006% * 0.0472% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 102 11.08 +/- 0.89 0.002% * 0.0776% (0.80 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 33 9.27 +/- 1.06 0.006% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HG3 LYS+ 33 17.69 +/- 1.62 0.000% * 0.4815% (0.50 10.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 65 13.59 +/- 0.91 0.000% * 0.0632% (0.65 1.00 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 33 13.06 +/- 1.56 0.001% * 0.0386% (0.40 1.00 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 106 10.84 +/- 0.51 0.002% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 65 14.62 +/- 1.02 0.000% * 0.0773% (0.80 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 65 12.09 +/- 1.39 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 65 14.41 +/- 0.87 0.000% * 0.0632% (0.65 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 33 14.18 +/- 1.58 0.000% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 102 16.49 +/- 1.04 0.000% * 0.0950% (0.98 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 106 11.98 +/- 0.31 0.001% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 65 13.05 +/- 0.71 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HG3 LYS+ 65 24.71 +/- 1.30 0.000% * 0.7888% (0.81 10.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 33 15.31 +/- 1.84 0.000% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 102 16.99 +/- 0.81 0.000% * 0.0666% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 102 17.47 +/- 1.77 0.000% * 0.0666% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 65 14.35 +/- 1.38 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 106 14.13 +/- 0.81 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 65 15.39 +/- 0.85 0.000% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 106 12.26 +/- 0.16 0.001% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HG3 LYS+ 102 19.78 +/- 0.92 0.000% * 0.0841% (0.87 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 106 12.56 +/- 0.51 0.001% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 102 16.93 +/- 1.11 0.000% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HG3 LYS+ 106 15.78 +/- 0.84 0.000% * 0.0153% (0.16 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HG3 LYS+ 33 18.81 +/- 1.22 0.000% * 0.0418% (0.43 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 106 15.28 +/- 0.73 0.000% * 0.0121% (0.13 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 106 15.82 +/- 1.92 0.000% * 0.0121% (0.13 1.00 0.02 0.02) = 0.000% QB ALA 61 - HG3 LYS+ 33 17.42 +/- 0.93 0.000% * 0.0253% (0.26 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 102 21.31 +/- 1.33 0.000% * 0.0776% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 61 - HG3 LYS+ 106 15.62 +/- 0.38 0.000% * 0.0093% (0.10 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 106 13.82 +/- 0.39 0.000% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 33 17.85 +/- 1.48 0.000% * 0.0164% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 61 - HG3 LYS+ 102 21.21 +/- 0.73 0.000% * 0.0510% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 102 21.09 +/- 0.96 0.000% * 0.0299% (0.31 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 102 22.19 +/- 1.39 0.000% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 65 23.06 +/- 1.57 0.000% * 0.0269% (0.28 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 33 24.33 +/- 1.15 0.000% * 0.0386% (0.40 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 102 23.03 +/- 1.26 0.000% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 102 25.31 +/- 1.90 0.000% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 33 22.11 +/- 1.24 0.000% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 33 23.15 +/- 0.71 0.000% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 106 20.74 +/- 1.50 0.000% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 106 20.31 +/- 0.83 0.000% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 33 26.50 +/- 1.27 0.000% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1235 (1.38, 1.38, 25.01 ppm): 4 diagonal assignments: * HG3 LYS+ 102 - HG3 LYS+ 102 (1.00) kept HG3 LYS+ 65 - HG3 LYS+ 65 (0.80) kept HG3 LYS+ 33 - HG3 LYS+ 33 (0.47) kept HG3 LYS+ 106 - HG3 LYS+ 106 (0.17) kept Peak 1236 (1.68, 1.38, 25.01 ppm): 48 chemical-shift based assignments, quality = 0.788, support = 4.11, residual support = 160.7: * O T QD LYS+ 102 - HG3 LYS+ 102 2.49 +/- 0.08 25.285% * 65.5866% (1.00 10.00 4.00 160.30) = 60.604% kept O T QD LYS+ 65 - HG3 LYS+ 65 2.36 +/- 0.16 35.672% * 30.2178% (0.46 10.00 4.28 161.24) = 39.392% kept O QD LYS+ 106 - HG3 LYS+ 106 2.33 +/- 0.17 38.932% * 0.0030% (0.05 1.00 0.02 134.24) = 0.004% T QD LYS+ 102 - HG3 LYS+ 106 9.66 +/- 1.22 0.012% * 0.1195% (0.18 10.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 102 10.07 +/- 3.16 0.024% * 0.0525% (0.80 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 33 11.02 +/- 0.82 0.004% * 0.1339% (0.20 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 102 7.80 +/- 0.97 0.034% * 0.0146% (0.22 1.00 0.02 1.18) = 0.000% QD LYS+ 38 - HG3 LYS+ 33 10.63 +/- 1.94 0.012% * 0.0261% (0.40 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 65 14.86 +/- 1.00 0.001% * 0.2194% (0.33 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 33 16.91 +/- 1.13 0.000% * 0.3258% (0.50 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 106 13.52 +/- 0.90 0.001% * 0.0821% (0.13 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 102 10.95 +/- 1.45 0.005% * 0.0164% (0.25 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 102 18.02 +/- 1.20 0.000% * 0.2696% (0.41 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 65 13.89 +/- 0.91 0.001% * 0.0493% (0.75 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 106 9.84 +/- 0.56 0.007% * 0.0063% (0.10 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 33 18.07 +/- 1.46 0.000% * 0.1845% (0.28 10.00 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 106 14.36 +/- 0.96 0.001% * 0.0491% (0.07 10.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 65 19.24 +/- 4.33 0.001% * 0.0427% (0.65 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 65 23.20 +/- 1.00 0.000% * 0.5337% (0.81 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 65 21.93 +/- 0.94 0.000% * 0.3666% (0.56 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 102 15.17 +/- 1.26 0.001% * 0.0345% (0.53 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 102 23.93 +/- 1.55 0.000% * 0.4505% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 102 23.73 +/- 0.76 0.000% * 0.3713% (0.57 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 65 15.65 +/- 0.57 0.000% * 0.0281% (0.43 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 106 11.06 +/- 0.38 0.003% * 0.0027% (0.04 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 65 18.83 +/- 1.12 0.000% * 0.0505% (0.77 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 33 14.44 +/- 1.48 0.001% * 0.0073% (0.11 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 106 19.74 +/- 0.49 0.000% * 0.0677% (0.10 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 102 19.65 +/- 1.42 0.000% * 0.0605% (0.92 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 106 13.66 +/- 0.45 0.001% * 0.0068% (0.10 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 106 15.29 +/- 0.40 0.000% * 0.0113% (0.17 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 106 16.05 +/- 0.63 0.000% * 0.0110% (0.17 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 65 16.56 +/- 0.79 0.000% * 0.0119% (0.18 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 106 16.10 +/- 0.68 0.000% * 0.0096% (0.15 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 33 19.67 +/- 1.39 0.000% * 0.0211% (0.32 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 65 22.05 +/- 0.84 0.000% * 0.0302% (0.46 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 65 19.40 +/- 0.77 0.000% * 0.0133% (0.20 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 33 31.01 +/- 0.89 0.000% * 0.2238% (0.34 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 102 24.33 +/- 1.88 0.000% * 0.0424% (0.65 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 102 25.63 +/- 1.00 0.000% * 0.0620% (0.95 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 102 23.80 +/- 1.09 0.000% * 0.0371% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 106 18.90 +/- 1.66 0.000% * 0.0077% (0.12 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 33 19.33 +/- 1.65 0.000% * 0.0081% (0.12 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 65 24.26 +/- 1.11 0.000% * 0.0345% (0.53 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 33 24.29 +/- 1.72 0.000% * 0.0301% (0.46 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 33 22.51 +/- 1.33 0.000% * 0.0171% (0.26 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 33 26.66 +/- 0.97 0.000% * 0.0308% (0.47 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 33 26.49 +/- 0.88 0.000% * 0.0184% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1237 (3.02, 1.38, 25.01 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 160.3: * O T QE LYS+ 102 - HG3 LYS+ 102 2.24 +/- 0.15 99.885% * 94.7812% (1.00 10.00 4.00 160.30) = 99.999% kept T QE LYS+ 38 - HG3 LYS+ 102 11.49 +/- 3.40 0.023% * 0.8749% (0.92 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 102 9.24 +/- 0.96 0.025% * 0.6511% (0.69 10.00 0.02 1.18) = 0.000% T QE LYS+ 38 - HG3 LYS+ 33 10.68 +/- 1.97 0.032% * 0.4346% (0.46 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 106 9.57 +/- 0.92 0.019% * 0.1727% (0.18 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HG3 LYS+ 65 19.94 +/- 4.79 0.003% * 0.7120% (0.75 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 33 13.26 +/- 1.57 0.004% * 0.3234% (0.34 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 106 11.43 +/- 0.68 0.006% * 0.1186% (0.13 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 65 14.78 +/- 0.76 0.001% * 0.5298% (0.56 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 33 17.33 +/- 1.33 0.001% * 0.4708% (0.50 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HG3 LYS+ 106 17.67 +/- 1.08 0.000% * 0.1594% (0.17 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 65 23.46 +/- 1.02 0.000% * 0.7713% (0.81 10.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 1238 (4.60, 1.68, 29.29 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 160.3: * T HA LYS+ 102 - QD LYS+ 102 2.75 +/- 0.69 95.103% * 99.0980% (1.00 10.00 5.05 160.30) = 99.999% kept HA1 GLY 109 - HD2 LYS+ 111 7.06 +/- 1.13 4.860% * 0.0126% (0.13 1.00 0.02 0.02) = 0.001% T HA LYS+ 102 - HD2 LYS+ 111 22.45 +/- 0.92 0.001% * 0.2591% (0.26 10.00 0.02 0.02) = 0.000% T HA LYS+ 102 - QD LYS+ 65 22.62 +/- 0.51 0.001% * 0.2505% (0.25 10.00 0.02 0.02) = 0.000% HA CYS 21 - QD LYS+ 65 16.56 +/- 1.08 0.004% * 0.0209% (0.21 1.00 0.02 0.02) = 0.000% HA ALA 20 - QD LYS+ 65 13.16 +/- 1.01 0.017% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HA CYS 21 - QD LYS+ 102 21.52 +/- 1.07 0.001% * 0.0828% (0.84 1.00 0.02 0.02) = 0.000% HA CYS 50 - HD2 LYS+ 111 16.06 +/- 1.30 0.004% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QD LYS+ 102 20.53 +/- 1.16 0.001% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HA CYS 50 - QD LYS+ 65 18.53 +/- 1.85 0.003% * 0.0112% (0.11 1.00 0.02 0.02) = 0.000% HA TRP 49 - QD LYS+ 65 20.49 +/- 1.24 0.001% * 0.0162% (0.16 1.00 0.02 0.02) = 0.000% HA TRP 49 - HD2 LYS+ 111 20.46 +/- 1.24 0.001% * 0.0168% (0.17 1.00 0.02 0.02) = 0.000% HA ALA 20 - QD LYS+ 102 21.68 +/- 0.97 0.001% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QD LYS+ 65 20.64 +/- 0.55 0.001% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% HA CYS 50 - QD LYS+ 102 26.40 +/- 1.38 0.000% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HA TRP 49 - QD LYS+ 102 30.10 +/- 1.14 0.000% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HA CYS 21 - HD2 LYS+ 111 26.98 +/- 0.97 0.000% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 20 - HD2 LYS+ 111 24.06 +/- 0.98 0.000% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 1239 (1.81, 1.68, 29.29 ppm): 30 chemical-shift based assignments, quality = 0.805, support = 4.86, residual support = 160.5: * O T QB LYS+ 102 - QD LYS+ 102 2.35 +/- 0.36 41.163% * 77.3438% (1.00 10.00 4.75 160.30) = 74.088% kept O T QB LYS+ 65 - QD LYS+ 65 2.18 +/- 0.13 58.109% * 19.1619% (0.25 10.00 5.19 161.24) = 25.912% kept HG12 ILE 103 - QD LYS+ 102 6.45 +/- 0.89 0.193% * 0.0264% (0.34 1.00 0.02 22.36) = 0.000% HB3 GLN 17 - QD LYS+ 65 6.89 +/- 1.92 0.420% * 0.0095% (0.12 1.00 0.02 0.02) = 0.000% T HG2 PRO 93 - HD2 LYS+ 111 9.30 +/- 1.04 0.013% * 0.1867% (0.24 10.00 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 102 11.20 +/- 1.16 0.004% * 0.3765% (0.49 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 65 6.57 +/- 0.33 0.080% * 0.0134% (0.17 1.00 0.02 27.75) = 0.000% T HG LEU 123 - QD LYS+ 65 11.06 +/- 0.82 0.004% * 0.0302% (0.04 10.00 0.02 0.02) = 0.000% T QB LYS+ 65 - QD LYS+ 102 20.03 +/- 0.77 0.000% * 0.7581% (0.98 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 102 14.42 +/- 0.81 0.001% * 0.0746% (0.97 1.00 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 102 21.72 +/- 1.00 0.000% * 0.7140% (0.92 10.00 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 65 18.04 +/- 0.94 0.000% * 0.1805% (0.23 10.00 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 65 16.12 +/- 0.65 0.000% * 0.0952% (0.12 10.00 0.02 0.02) = 0.000% T QB LYS+ 65 - HD2 LYS+ 111 18.59 +/- 0.56 0.000% * 0.1982% (0.26 10.00 0.02 0.02) = 0.000% HB3 PRO 52 - HD2 LYS+ 111 10.54 +/- 1.31 0.008% * 0.0031% (0.04 1.00 0.02 0.02) = 0.000% T HG LEU 123 - QD LYS+ 102 18.70 +/- 1.22 0.000% * 0.1193% (0.15 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - QD LYS+ 65 20.06 +/- 0.61 0.000% * 0.1955% (0.25 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HD2 LYS+ 111 20.36 +/- 0.84 0.000% * 0.2022% (0.26 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 65 13.86 +/- 0.87 0.001% * 0.0189% (0.24 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 102 16.77 +/- 0.92 0.000% * 0.0531% (0.69 1.00 0.02 0.02) = 0.000% T HG LEU 123 - HD2 LYS+ 111 17.40 +/- 0.93 0.000% * 0.0312% (0.04 10.00 0.02 0.02) = 0.000% T HB VAL 41 - HD2 LYS+ 111 22.71 +/- 1.04 0.000% * 0.0984% (0.13 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 LYS+ 111 17.05 +/- 0.64 0.000% * 0.0139% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD LYS+ 102 23.29 +/- 1.11 0.000% * 0.0376% (0.49 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 LYS+ 111 18.78 +/- 1.06 0.000% * 0.0069% (0.09 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 65 20.49 +/- 0.63 0.000% * 0.0067% (0.09 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 65 18.40 +/- 0.90 0.000% * 0.0030% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 LYS+ 111 25.19 +/- 0.91 0.000% * 0.0195% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 102 24.72 +/- 1.41 0.000% * 0.0119% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD2 LYS+ 111 26.42 +/- 1.04 0.000% * 0.0098% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 1240 (1.45, 1.68, 29.29 ppm): 39 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 160.3: * O T HG2 LYS+ 102 - QD LYS+ 102 2.19 +/- 0.01 97.140% * 98.4875% (1.00 10.00 4.42 160.30) = 100.000% kept QB ALA 61 - QD LYS+ 65 4.45 +/- 0.57 2.065% * 0.0131% (0.13 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QD LYS+ 65 5.48 +/- 0.44 0.457% * 0.0216% (0.22 1.00 0.02 27.75) = 0.000% QB ALA 110 - HD2 LYS+ 111 6.47 +/- 0.42 0.172% * 0.0079% (0.08 1.00 0.02 9.12) = 0.000% HB3 LEU 115 - HD2 LYS+ 111 8.53 +/- 0.60 0.031% * 0.0206% (0.21 1.00 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 102 10.77 +/- 0.71 0.008% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD LYS+ 65 9.34 +/- 1.36 0.028% * 0.0171% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD LYS+ 65 9.18 +/- 0.57 0.020% * 0.0171% (0.17 1.00 0.02 0.02) = 0.000% HG LEU 115 - HD2 LYS+ 111 8.00 +/- 0.92 0.051% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 73 - QD LYS+ 102 15.23 +/- 0.82 0.001% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD LYS+ 102 16.07 +/- 0.90 0.001% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD LYS+ 102 16.53 +/- 1.79 0.001% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 65 13.17 +/- 0.71 0.002% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD LYS+ 65 11.66 +/- 1.40 0.006% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 73 - QD LYS+ 65 14.40 +/- 0.86 0.001% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 65 14.12 +/- 0.76 0.001% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QD LYS+ 102 18.32 +/- 0.99 0.000% * 0.0854% (0.87 1.00 0.02 0.02) = 0.000% QB ALA 120 - HD2 LYS+ 111 11.90 +/- 0.52 0.004% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 120 - QD LYS+ 65 12.13 +/- 0.61 0.004% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 120 - QD LYS+ 102 15.49 +/- 1.06 0.001% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 102 19.26 +/- 1.28 0.000% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - QD LYS+ 65 23.33 +/- 1.03 0.000% * 0.2489% (0.25 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HD2 LYS+ 111 23.92 +/- 1.85 0.000% * 0.2575% (0.26 10.00 0.02 0.02) = 0.000% QB ALA 61 - HD2 LYS+ 111 15.09 +/- 0.44 0.001% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 115 - QD LYS+ 65 13.64 +/- 1.17 0.002% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HD2 LYS+ 111 16.77 +/- 0.76 0.001% * 0.0223% (0.23 1.00 0.02 0.02) = 0.000% QB ALA 61 - QD LYS+ 102 19.40 +/- 0.75 0.000% * 0.0518% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD LYS+ 65 14.56 +/- 0.62 0.001% * 0.0077% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD LYS+ 102 18.81 +/- 1.00 0.000% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD LYS+ 102 20.51 +/- 1.14 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 115 - QD LYS+ 102 20.80 +/- 1.20 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 40 - HD2 LYS+ 111 20.49 +/- 0.74 0.000% * 0.0206% (0.21 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD LYS+ 102 22.65 +/- 1.41 0.000% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 67 - HD2 LYS+ 111 21.69 +/- 1.91 0.000% * 0.0177% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 73 - HD2 LYS+ 111 22.77 +/- 1.04 0.000% * 0.0252% (0.26 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HD2 LYS+ 111 21.51 +/- 1.13 0.000% * 0.0177% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD LYS+ 65 21.74 +/- 1.58 0.000% * 0.0085% (0.09 1.00 0.02 0.02) = 0.000% HG LEU 80 - HD2 LYS+ 111 26.51 +/- 1.63 0.000% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HD2 LYS+ 111 26.94 +/- 0.93 0.000% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1241 (1.38, 1.68, 29.29 ppm): 42 chemical-shift based assignments, quality = 0.808, support = 4.07, residual support = 160.5: * O T HG3 LYS+ 102 - QD LYS+ 102 2.49 +/- 0.08 41.724% * 76.0877% (1.00 10.00 4.00 160.30) = 74.515% kept O T HG3 LYS+ 65 - QD LYS+ 65 2.36 +/- 0.16 57.597% * 18.8507% (0.25 10.00 4.28 161.24) = 25.484% kept T HG3 LYS+ 106 - QD LYS+ 102 9.66 +/- 1.22 0.019% * 0.7198% (0.95 10.00 0.02 0.02) = 0.000% QB LEU 98 - QD LYS+ 102 5.72 +/- 0.74 0.367% * 0.0260% (0.34 1.00 0.02 1.13) = 0.000% HB2 LYS+ 112 - HD2 LYS+ 111 6.11 +/- 0.66 0.221% * 0.0197% (0.26 1.00 0.02 26.79) = 0.000% T HB3 PRO 93 - HD2 LYS+ 111 10.10 +/- 1.22 0.013% * 0.0818% (0.11 10.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 102 8.30 +/- 0.94 0.039% * 0.0212% (0.28 1.00 0.02 1.13) = 0.000% T HG3 LYS+ 33 - QD LYS+ 102 16.91 +/- 1.13 0.000% * 0.7198% (0.95 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HD2 LYS+ 111 13.52 +/- 0.90 0.002% * 0.1882% (0.25 10.00 0.02 0.02) = 0.000% T HB3 LEU 73 - QD LYS+ 102 17.27 +/- 0.89 0.000% * 0.7592% (1.00 10.00 0.02 0.02) = 0.000% HB VAL 42 - QD LYS+ 102 13.72 +/- 0.86 0.002% * 0.0746% (0.98 1.00 0.02 0.02) = 0.000% HB VAL 42 - QD LYS+ 65 11.73 +/- 0.63 0.004% * 0.0189% (0.25 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QD LYS+ 65 18.07 +/- 1.46 0.000% * 0.1819% (0.24 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QD LYS+ 102 23.20 +/- 1.00 0.000% * 0.7458% (0.98 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QD LYS+ 65 19.74 +/- 0.49 0.000% * 0.1819% (0.24 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - QD LYS+ 65 14.49 +/- 1.06 0.001% * 0.0192% (0.25 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HD2 LYS+ 111 21.93 +/- 0.94 0.000% * 0.1950% (0.26 10.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 102 14.99 +/- 1.75 0.001% * 0.0151% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD LYS+ 65 14.44 +/- 1.34 0.001% * 0.0117% (0.15 1.00 0.02 0.02) = 0.000% T HB3 LEU 73 - HD2 LYS+ 111 23.25 +/- 1.22 0.000% * 0.1985% (0.26 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HD2 LYS+ 111 23.93 +/- 1.55 0.000% * 0.1989% (0.26 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QD LYS+ 65 23.73 +/- 0.76 0.000% * 0.1923% (0.25 10.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD LYS+ 65 17.23 +/- 1.01 0.000% * 0.0191% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD LYS+ 65 12.77 +/- 0.83 0.002% * 0.0030% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 14.00 +/- 0.72 0.001% * 0.0038% (0.05 1.00 0.02 0.02) = 0.000% HB VAL 42 - HD2 LYS+ 111 18.52 +/- 0.86 0.000% * 0.0195% (0.26 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 102 20.51 +/- 1.01 0.000% * 0.0313% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 65 16.49 +/- 0.70 0.001% * 0.0079% (0.10 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD LYS+ 102 24.15 +/- 1.31 0.000% * 0.0754% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 102 20.76 +/- 0.82 0.000% * 0.0286% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD LYS+ 102 22.77 +/- 1.53 0.000% * 0.0461% (0.61 1.00 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 111 15.81 +/- 0.96 0.001% * 0.0039% (0.05 1.00 0.02 0.02) = 0.000% QB LEU 98 - QD LYS+ 65 17.14 +/- 0.41 0.000% * 0.0066% (0.09 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HD2 LYS+ 111 31.01 +/- 0.89 0.000% * 0.1882% (0.25 10.00 0.02 0.02) = 0.000% QB LEU 98 - HD2 LYS+ 111 18.44 +/- 0.76 0.000% * 0.0068% (0.09 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.05 +/- 1.00 0.000% * 0.0053% (0.07 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD LYS+ 102 21.31 +/- 0.94 0.000% * 0.0117% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - HD2 LYS+ 111 19.83 +/- 0.83 0.000% * 0.0075% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 65 20.29 +/- 0.65 0.000% * 0.0072% (0.09 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 111 19.67 +/- 1.16 0.000% * 0.0055% (0.07 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD2 LYS+ 111 21.82 +/- 1.07 0.000% * 0.0031% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 12 - HD2 LYS+ 111 31.95 +/- 1.68 0.000% * 0.0121% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1242 (1.68, 1.68, 29.29 ppm): 3 diagonal assignments: * QD LYS+ 102 - QD LYS+ 102 (1.00) kept HD2 LYS+ 111 - HD2 LYS+ 111 (0.18) kept QD LYS+ 65 - QD LYS+ 65 (0.14) kept Peak 1243 (3.02, 1.68, 29.29 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 160.3: * O T QE LYS+ 102 - QD LYS+ 102 2.11 +/- 0.03 99.963% * 97.1326% (1.00 10.00 4.00 160.30) = 100.000% kept T QE LYS+ 38 - QD LYS+ 102 11.04 +/- 2.97 0.016% * 0.8966% (0.92 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - QD LYS+ 102 9.15 +/- 0.82 0.018% * 0.6672% (0.69 10.00 0.02 1.18) = 0.000% T QE LYS+ 38 - QD LYS+ 65 18.65 +/- 4.47 0.001% * 0.2266% (0.23 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - QD LYS+ 65 14.14 +/- 0.67 0.001% * 0.1686% (0.17 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HD2 LYS+ 111 21.04 +/- 1.12 0.000% * 0.2539% (0.26 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HD2 LYS+ 111 19.99 +/- 1.11 0.000% * 0.1744% (0.18 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - QD LYS+ 65 22.13 +/- 0.84 0.000% * 0.2455% (0.25 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HD2 LYS+ 111 27.81 +/- 1.99 0.000% * 0.2344% (0.24 10.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 1244 (4.60, 3.02, 42.50 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 160.3: * T HA LYS+ 102 - QE LYS+ 102 3.12 +/- 0.35 99.684% * 98.6090% (1.00 10.00 5.05 160.30) = 99.998% kept T HA LYS+ 102 - QE LYS+ 99 9.22 +/- 0.44 0.195% * 0.6725% (0.68 10.00 0.02 1.18) = 0.001% T HA LYS+ 102 - QE LYS+ 38 11.79 +/- 2.69 0.100% * 0.2257% (0.23 10.00 0.02 0.02) = 0.000% HA CYS 21 - QE LYS+ 99 18.57 +/- 0.46 0.003% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HA CYS 21 - QE LYS+ 102 21.72 +/- 1.12 0.001% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QE LYS+ 102 20.34 +/- 0.95 0.002% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HA CYS 21 - QE LYS+ 38 19.14 +/- 2.68 0.004% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QE LYS+ 99 20.40 +/- 0.64 0.002% * 0.0327% (0.33 1.00 0.02 0.02) = 0.000% HA ALA 20 - QE LYS+ 99 17.48 +/- 0.50 0.004% * 0.0133% (0.13 1.00 0.02 0.02) = 0.000% HA ALA 20 - QE LYS+ 102 21.87 +/- 0.92 0.001% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 20 - QE LYS+ 38 19.55 +/- 3.26 0.004% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HA CYS 50 - QE LYS+ 99 24.17 +/- 1.19 0.001% * 0.0301% (0.31 1.00 0.02 0.02) = 0.000% HA CYS 50 - QE LYS+ 102 26.34 +/- 0.98 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HA TRP 49 - QE LYS+ 99 27.68 +/- 0.58 0.000% * 0.0435% (0.44 1.00 0.02 0.02) = 0.000% HA TRP 49 - QE LYS+ 102 30.04 +/- 0.58 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QE LYS+ 38 26.89 +/- 1.76 0.000% * 0.0110% (0.11 1.00 0.02 0.02) = 0.000% HA CYS 50 - QE LYS+ 38 29.35 +/- 2.67 0.000% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HA TRP 49 - QE LYS+ 38 32.22 +/- 2.95 0.000% * 0.0146% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.07 A, kept. Peak 1245 (1.81, 3.02, 42.50 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 160.3: * T QB LYS+ 102 - QE LYS+ 102 2.58 +/- 0.45 97.992% * 97.3354% (1.00 10.00 4.75 160.30) = 99.997% kept T QB LYS+ 102 - QE LYS+ 99 7.14 +/- 0.66 0.303% * 0.6638% (0.68 10.00 0.02 1.18) = 0.002% T HB VAL 41 - QE LYS+ 99 8.42 +/- 0.38 0.124% * 0.3231% (0.33 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 102 6.49 +/- 0.49 0.710% * 0.0332% (0.34 1.00 0.02 22.36) = 0.000% T QB LYS+ 102 - QE LYS+ 38 9.95 +/- 2.53 0.095% * 0.2228% (0.23 10.00 0.02 0.02) = 0.000% T HB VAL 41 - QE LYS+ 102 11.48 +/- 1.12 0.020% * 0.4738% (0.49 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 38 10.16 +/- 2.83 0.391% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 99 8.94 +/- 0.68 0.100% * 0.0641% (0.66 1.00 0.02 0.02) = 0.000% T HB VAL 41 - QE LYS+ 38 10.69 +/- 1.49 0.041% * 0.1085% (0.11 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 99 8.85 +/- 0.63 0.090% * 0.0456% (0.47 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 99 9.84 +/- 0.61 0.047% * 0.0226% (0.23 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QE LYS+ 99 12.35 +/- 0.51 0.012% * 0.0651% (0.67 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 102 14.78 +/- 0.99 0.004% * 0.0939% (0.97 1.00 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 99 10.64 +/- 0.88 0.029% * 0.0102% (0.11 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 38 17.98 +/- 5.19 0.014% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 38 15.42 +/- 3.16 0.008% * 0.0153% (0.16 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QE LYS+ 38 17.55 +/- 4.06 0.005% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 102 17.02 +/- 0.82 0.001% * 0.0669% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 99 15.65 +/- 0.70 0.003% * 0.0323% (0.33 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QE LYS+ 102 20.27 +/- 0.72 0.001% * 0.0954% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 38 13.93 +/- 1.41 0.007% * 0.0076% (0.08 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 102 21.60 +/- 0.73 0.000% * 0.0899% (0.92 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 99 20.22 +/- 0.76 0.001% * 0.0613% (0.63 1.00 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 102 18.91 +/- 0.99 0.001% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 102 23.61 +/- 1.34 0.000% * 0.0474% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 38 19.17 +/- 2.99 0.001% * 0.0034% (0.04 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 99 22.63 +/- 1.19 0.000% * 0.0102% (0.11 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 102 24.60 +/- 0.82 0.000% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 38 26.44 +/- 2.33 0.000% * 0.0206% (0.21 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 38 28.93 +/- 3.03 0.000% * 0.0034% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.02 A, kept. Peak 1246 (1.45, 3.02, 42.50 ppm): 39 chemical-shift based assignments, quality = 0.983, support = 4.34, residual support = 154.9: * O T HG2 LYS+ 102 - QE LYS+ 102 3.27 +/- 0.12 58.779% * 92.4161% (1.00 10.00 4.42 160.30) = 96.236% kept HG LEU 40 - QE LYS+ 99 3.74 +/- 0.83 37.876% * 5.6011% (0.55 1.00 2.22 16.08) = 3.758% kept T HG2 LYS+ 102 - QE LYS+ 99 8.80 +/- 1.10 0.257% * 0.6303% (0.68 10.00 0.02 1.18) = 0.003% HG LEU 67 - QE LYS+ 99 7.37 +/- 2.19 1.573% * 0.0433% (0.47 1.00 0.02 0.02) = 0.001% T HG2 LYS+ 102 - QE LYS+ 38 11.15 +/- 3.64 0.227% * 0.2115% (0.23 10.00 0.02 0.02) = 0.001% HB3 LEU 67 - QE LYS+ 99 7.06 +/- 0.98 0.749% * 0.0433% (0.47 1.00 0.02 0.02) = 0.001% HG LEU 40 - QE LYS+ 102 11.06 +/- 0.82 0.040% * 0.0740% (0.80 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QE LYS+ 99 10.61 +/- 0.70 0.053% * 0.0547% (0.59 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QE LYS+ 38 13.11 +/- 3.54 0.130% * 0.0145% (0.16 1.00 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 99 11.83 +/- 0.47 0.024% * 0.0618% (0.67 1.00 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 99 10.40 +/- 0.79 0.067% * 0.0157% (0.17 1.00 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 38 10.95 +/- 1.51 0.061% * 0.0169% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 38 13.89 +/- 3.60 0.050% * 0.0145% (0.16 1.00 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 102 15.47 +/- 0.80 0.005% * 0.0906% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 61 - QE LYS+ 99 13.60 +/- 0.42 0.011% * 0.0332% (0.36 1.00 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 38 13.83 +/- 2.21 0.016% * 0.0207% (0.22 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 99 15.09 +/- 0.75 0.006% * 0.0505% (0.55 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QE LYS+ 102 16.40 +/- 1.09 0.004% * 0.0635% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 102 16.85 +/- 2.00 0.004% * 0.0635% (0.69 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QE LYS+ 102 18.55 +/- 0.87 0.002% * 0.0802% (0.87 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 38 15.52 +/- 3.83 0.026% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QE LYS+ 38 17.06 +/- 3.36 0.007% * 0.0183% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 102 15.60 +/- 0.68 0.005% * 0.0230% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 99 14.67 +/- 0.80 0.007% * 0.0157% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 102 19.29 +/- 0.73 0.001% * 0.0740% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 99 16.39 +/- 1.00 0.004% * 0.0157% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 61 - QE LYS+ 102 19.56 +/- 0.63 0.001% * 0.0486% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 99 17.03 +/- 0.63 0.003% * 0.0195% (0.21 1.00 0.02 0.02) = 0.000% QB ALA 61 - QE LYS+ 38 18.41 +/- 3.57 0.005% * 0.0111% (0.12 1.00 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 102 18.73 +/- 0.66 0.002% * 0.0285% (0.31 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 102 20.83 +/- 1.22 0.001% * 0.0230% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 102 20.78 +/- 0.74 0.001% * 0.0230% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 102 22.68 +/- 1.51 0.001% * 0.0315% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 38 17.91 +/- 1.74 0.002% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 99 22.38 +/- 0.76 0.001% * 0.0215% (0.23 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 38 22.81 +/- 2.41 0.001% * 0.0169% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 38 22.66 +/- 2.03 0.001% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 38 23.21 +/- 1.62 0.000% * 0.0072% (0.08 1.00 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 38 24.37 +/- 3.03 0.000% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.08 A, kept. Peak 1247 (1.38, 3.02, 42.50 ppm): 42 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 160.3: * O T HG3 LYS+ 102 - QE LYS+ 102 2.24 +/- 0.15 99.182% * 93.0940% (1.00 10.00 4.00 160.30) = 99.999% kept T HG3 LYS+ 106 - QE LYS+ 102 9.57 +/- 0.92 0.019% * 0.8806% (0.95 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 99 9.24 +/- 0.96 0.025% * 0.6349% (0.68 10.00 0.02 1.18) = 0.000% QB LEU 98 - QE LYS+ 102 5.96 +/- 0.45 0.368% * 0.0318% (0.34 1.00 0.02 1.13) = 0.000% T HG3 LYS+ 33 - QE LYS+ 38 10.68 +/- 1.97 0.032% * 0.2016% (0.22 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 38 11.49 +/- 3.40 0.023% * 0.2131% (0.23 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 99 11.43 +/- 0.68 0.006% * 0.6006% (0.65 10.00 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 99 8.19 +/- 0.76 0.055% * 0.0622% (0.67 1.00 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 99 7.02 +/- 0.32 0.114% * 0.0217% (0.23 1.00 0.02 14.85) = 0.000% T HG3 LYS+ 33 - QE LYS+ 99 13.26 +/- 1.57 0.004% * 0.6006% (0.65 10.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 102 8.52 +/- 0.52 0.039% * 0.0259% (0.28 1.00 0.02 1.13) = 0.000% T HG3 LYS+ 65 - QE LYS+ 99 14.78 +/- 0.76 0.001% * 0.6223% (0.67 10.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 99 8.43 +/- 0.75 0.045% * 0.0177% (0.19 1.00 0.02 14.85) = 0.000% T HG3 LYS+ 65 - QE LYS+ 38 19.94 +/- 4.79 0.003% * 0.2089% (0.22 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QE LYS+ 102 17.33 +/- 1.33 0.001% * 0.8806% (0.95 10.00 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 99 9.57 +/- 1.44 0.027% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 102 13.97 +/- 0.62 0.002% * 0.0913% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 38 15.11 +/- 3.76 0.014% * 0.0129% (0.14 1.00 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 38 13.76 +/- 2.48 0.007% * 0.0209% (0.22 1.00 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 38 10.25 +/- 1.25 0.017% * 0.0073% (0.08 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 99 14.03 +/- 0.46 0.002% * 0.0633% (0.68 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 38 17.67 +/- 1.08 0.000% * 0.2016% (0.22 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 102 23.46 +/- 1.02 0.000% * 0.9125% (0.98 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 38 15.77 +/- 2.39 0.002% * 0.0213% (0.23 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 102 17.46 +/- 0.83 0.001% * 0.0929% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 38 12.47 +/- 1.17 0.005% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 99 16.89 +/- 1.41 0.001% * 0.0385% (0.41 1.00 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 102 15.12 +/- 1.49 0.001% * 0.0184% (0.20 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 99 20.76 +/- 0.77 0.000% * 0.0629% (0.68 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 99 18.57 +/- 0.64 0.000% * 0.0261% (0.28 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 102 20.45 +/- 0.65 0.000% * 0.0383% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 102 24.09 +/- 0.83 0.000% * 0.0923% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 102 20.67 +/- 0.86 0.000% * 0.0349% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 102 23.13 +/- 1.76 0.000% * 0.0565% (0.61 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 99 17.27 +/- 0.52 0.001% * 0.0098% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 99 21.31 +/- 0.41 0.000% * 0.0238% (0.26 1.00 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 38 16.86 +/- 1.59 0.001% * 0.0042% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 102 21.46 +/- 0.74 0.000% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 38 20.19 +/- 3.19 0.001% * 0.0033% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 38 23.18 +/- 1.37 0.000% * 0.0080% (0.09 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 38 24.69 +/- 2.43 0.000% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 38 28.71 +/- 2.58 0.000% * 0.0211% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 1248 (1.68, 3.02, 42.50 ppm): 36 chemical-shift based assignments, quality = 0.864, support = 4.05, residual support = 163.8: * O T QD LYS+ 102 - QE LYS+ 102 2.11 +/- 0.03 32.551% * 80.9783% (1.00 10.00 4.00 160.30) = 83.834% kept O T QD LYS+ 99 - QE LYS+ 99 2.09 +/- 0.02 33.978% * 12.2951% (0.15 10.00 4.48 175.63) = 13.287% kept O QD LYS+ 38 - QE LYS+ 38 2.10 +/- 0.04 33.387% * 2.7116% (0.18 1.00 3.65 212.38) = 2.879% kept T QD LYS+ 102 - QE LYS+ 99 9.15 +/- 0.82 0.006% * 0.5523% (0.68 10.00 0.02 1.18) = 0.000% T QD LYS+ 99 - QE LYS+ 102 8.22 +/- 1.15 0.017% * 0.1803% (0.22 10.00 0.02 1.18) = 0.000% T QD LYS+ 106 - QE LYS+ 102 9.30 +/- 1.37 0.007% * 0.2019% (0.25 10.00 0.02 0.02) = 0.000% QD LYS+ 38 - QE LYS+ 99 7.56 +/- 1.00 0.024% * 0.0442% (0.55 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 38 11.04 +/- 2.97 0.005% * 0.1854% (0.23 10.00 0.02 0.02) = 0.000% QD LYS+ 38 - QE LYS+ 102 10.11 +/- 2.28 0.005% * 0.0648% (0.80 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - QE LYS+ 38 8.90 +/- 0.77 0.007% * 0.0413% (0.05 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 99 8.94 +/- 0.90 0.007% * 0.0291% (0.36 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 99 11.77 +/- 0.78 0.001% * 0.1377% (0.17 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 99 10.54 +/- 0.94 0.002% * 0.0510% (0.63 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 99 14.14 +/- 0.67 0.000% * 0.3127% (0.39 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 38 18.65 +/- 4.47 0.000% * 0.1049% (0.13 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 102 21.04 +/- 1.12 0.000% * 0.5562% (0.69 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 99 19.99 +/- 1.11 0.000% * 0.3793% (0.47 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 102 14.10 +/- 0.73 0.000% * 0.0426% (0.53 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 102 22.13 +/- 0.84 0.000% * 0.4585% (0.57 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 99 13.57 +/- 0.84 0.000% * 0.0227% (0.28 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 38 16.84 +/- 1.39 0.000% * 0.0462% (0.06 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 102 18.40 +/- 1.02 0.000% * 0.0748% (0.92 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 102 16.68 +/- 0.81 0.000% * 0.0333% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 38 15.83 +/- 2.32 0.000% * 0.0076% (0.09 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 99 21.03 +/- 0.66 0.000% * 0.0522% (0.65 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 102 20.87 +/- 0.91 0.000% * 0.0458% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 102 21.57 +/- 1.47 0.000% * 0.0524% (0.65 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 102 22.74 +/- 0.68 0.000% * 0.0766% (0.95 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 38 19.38 +/- 2.38 0.000% * 0.0171% (0.21 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 99 21.24 +/- 0.64 0.000% * 0.0313% (0.39 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 38 18.01 +/- 1.63 0.000% * 0.0098% (0.12 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 38 27.81 +/- 1.99 0.000% * 0.1273% (0.16 10.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 99 22.41 +/- 0.56 0.000% * 0.0357% (0.44 1.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 38 23.85 +/- 1.38 0.000% * 0.0120% (0.15 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 38 27.04 +/- 2.51 0.000% * 0.0175% (0.22 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 38 26.65 +/- 1.72 0.000% * 0.0105% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 1249 (3.02, 3.02, 42.50 ppm): 3 diagonal assignments: * QE LYS+ 102 - QE LYS+ 102 (1.00) kept QE LYS+ 99 - QE LYS+ 99 (0.47) kept QE LYS+ 38 - QE LYS+ 38 (0.21) kept Peak 1250 (4.28, 4.28, 62.30 ppm): 2 diagonal assignments: * HA ILE 103 - HA ILE 103 (1.00) kept HA THR 39 - HA THR 39 (0.24) kept Peak 1251 (1.86, 4.28, 62.30 ppm): 26 chemical-shift based assignments, quality = 0.656, support = 5.8, residual support = 138.4: * O T HB ILE 103 - HA ILE 103 2.95 +/- 0.02 20.455% * 82.5223% (1.00 10.00 5.66 138.44) = 57.090% kept O T HG12 ILE 103 - HA ILE 103 2.33 +/- 0.26 77.685% * 16.3310% (0.20 10.00 5.98 138.44) = 42.909% kept HB3 ASP- 105 - HA ILE 103 6.59 +/- 0.13 0.158% * 0.0818% (0.99 1.00 0.02 5.48) = 0.000% QB LYS+ 106 - HA ILE 103 6.40 +/- 0.40 0.193% * 0.0661% (0.80 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA THR 39 4.59 +/- 0.14 1.438% * 0.0068% (0.08 1.00 0.02 28.77) = 0.000% QB LYS+ 33 - HA THR 39 8.31 +/- 0.54 0.045% * 0.0258% (0.31 1.00 0.02 0.02) = 0.000% T HB ILE 103 - HA THR 39 13.77 +/- 0.37 0.002% * 0.2726% (0.33 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA THR 39 11.77 +/- 1.86 0.009% * 0.0272% (0.33 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA ILE 103 14.60 +/- 0.77 0.001% * 0.0781% (0.95 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ILE 103 12.43 +/- 0.56 0.004% * 0.0206% (0.25 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA THR 39 14.00 +/- 0.39 0.002% * 0.0270% (0.33 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA ILE 103 18.18 +/- 1.55 0.000% * 0.0823% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA ILE 103 16.51 +/- 0.58 0.001% * 0.0339% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA THR 39 15.37 +/- 0.49 0.001% * 0.0218% (0.26 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA THR 39 12.42 +/- 0.63 0.003% * 0.0054% (0.07 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA ILE 103 18.39 +/- 0.49 0.000% * 0.0310% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA THR 39 16.85 +/- 1.33 0.001% * 0.0112% (0.14 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA ILE 103 23.89 +/- 0.87 0.000% * 0.0689% (0.84 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA ILE 103 24.36 +/- 0.58 0.000% * 0.0740% (0.90 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA ILE 103 21.46 +/- 0.78 0.000% * 0.0339% (0.41 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA ILE 103 25.20 +/- 0.54 0.000% * 0.0823% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA THR 39 27.14 +/- 0.62 0.000% * 0.0228% (0.28 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA THR 39 24.09 +/- 0.53 0.000% * 0.0102% (0.12 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA THR 39 29.01 +/- 0.75 0.000% * 0.0272% (0.33 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA THR 39 31.33 +/- 0.59 0.000% * 0.0245% (0.30 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA THR 39 28.11 +/- 0.85 0.000% * 0.0112% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 1252 (0.98, 4.28, 62.30 ppm): 16 chemical-shift based assignments, quality = 0.95, support = 5.34, residual support = 138.4: * O T QG2 ILE 103 - HA ILE 103 2.74 +/- 0.04 78.877% * 68.5552% (1.00 10.00 5.38 138.44) = 90.897% kept T QD1 ILE 103 - HA ILE 103 3.55 +/- 0.21 17.613% * 30.7355% (0.45 10.00 4.92 138.44) = 9.100% kept QD2 LEU 40 - HA ILE 103 5.00 +/- 0.30 2.283% * 0.0662% (0.97 1.00 0.02 0.02) = 0.003% QD2 LEU 40 - HA THR 39 5.85 +/- 0.20 0.871% * 0.0219% (0.32 1.00 0.02 24.88) = 0.000% QD1 LEU 67 - HA ILE 103 10.46 +/- 1.74 0.040% * 0.0672% (0.98 1.00 0.02 0.02) = 0.000% T QG2 ILE 103 - HA THR 39 12.04 +/- 0.30 0.011% * 0.2265% (0.33 10.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA THR 39 8.68 +/- 0.98 0.108% * 0.0222% (0.32 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HA THR 39 7.77 +/- 0.41 0.164% * 0.0128% (0.19 1.00 0.02 0.02) = 0.000% T QD1 ILE 103 - HA THR 39 12.01 +/- 0.88 0.012% * 0.1015% (0.15 10.00 0.02 0.02) = 0.000% QD2 LEU 71 - HA ILE 103 13.26 +/- 0.27 0.006% * 0.0388% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA ILE 103 13.54 +/- 0.30 0.005% * 0.0191% (0.28 1.00 0.02 0.02) = 0.000% HB VAL 75 - HA ILE 103 14.67 +/- 0.39 0.003% * 0.0282% (0.41 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA ILE 103 18.58 +/- 0.34 0.001% * 0.0672% (0.98 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA THR 39 15.00 +/- 0.98 0.003% * 0.0063% (0.09 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA THR 39 19.96 +/- 0.39 0.001% * 0.0222% (0.32 1.00 0.02 0.02) = 0.000% HB VAL 75 - HA THR 39 18.67 +/- 0.43 0.001% * 0.0093% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 1253 (0.96, 4.28, 62.30 ppm): 14 chemical-shift based assignments, quality = 0.554, support = 5.17, residual support = 138.4: O T QG2 ILE 103 - HA ILE 103 2.74 +/- 0.04 78.880% * 21.1374% (0.25 10.00 5.38 138.44) = 54.744% kept * T QD1 ILE 103 - HA ILE 103 3.55 +/- 0.21 17.614% * 78.2519% (0.92 10.00 4.92 138.44) = 45.254% kept QD2 LEU 40 - HA ILE 103 5.00 +/- 0.30 2.283% * 0.0131% (0.15 1.00 0.02 0.02) = 0.001% QD2 LEU 71 - HA THR 39 7.77 +/- 0.41 0.164% * 0.0234% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HA THR 39 5.85 +/- 0.20 0.871% * 0.0043% (0.05 1.00 0.02 24.88) = 0.000% T QD1 ILE 103 - HA THR 39 12.01 +/- 0.88 0.012% * 0.2585% (0.30 10.00 0.02 0.02) = 0.000% T QG2 ILE 103 - HA THR 39 12.04 +/- 0.30 0.011% * 0.0698% (0.08 10.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA ILE 103 10.46 +/- 1.74 0.040% * 0.0148% (0.18 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA THR 39 8.68 +/- 0.98 0.108% * 0.0049% (0.06 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA ILE 103 13.54 +/- 0.30 0.005% * 0.0846% (1.00 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HA ILE 103 13.26 +/- 0.27 0.006% * 0.0708% (0.84 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA THR 39 15.00 +/- 0.98 0.003% * 0.0279% (0.33 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA ILE 103 18.58 +/- 0.34 0.001% * 0.0289% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA THR 39 19.96 +/- 0.39 0.001% * 0.0096% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 1254 (4.28, 1.86, 38.31 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.66, residual support = 138.4: * O T HA ILE 103 - HB ILE 103 2.95 +/- 0.02 99.974% * 98.6567% (1.00 10.00 5.66 138.44) = 100.000% kept T HA THR 39 - HB ILE 103 13.77 +/- 0.37 0.010% * 0.7164% (0.73 10.00 0.02 0.02) = 0.000% HA ASP- 44 - HB ILE 103 13.18 +/- 0.50 0.013% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% HB THR 77 - HB ILE 103 21.23 +/- 0.46 0.001% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% HA SER 85 - HB ILE 103 24.79 +/- 0.84 0.000% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB ILE 103 20.70 +/- 0.53 0.001% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB ILE 103 25.20 +/- 1.39 0.000% * 0.0790% (0.80 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB ILE 103 22.73 +/- 1.28 0.001% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB ILE 103 26.92 +/- 0.60 0.000% * 0.0598% (0.61 1.00 0.02 0.02) = 0.000% HA MET 11 - HB ILE 103 31.68 +/- 2.24 0.000% * 0.0911% (0.92 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB ILE 103 26.89 +/- 1.11 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB ILE 103 30.79 +/- 1.77 0.000% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 1255 (1.86, 1.86, 38.31 ppm): 1 diagonal assignment: * HB ILE 103 - HB ILE 103 (1.00) kept Peak 1256 (0.98, 1.86, 38.31 ppm): 8 chemical-shift based assignments, quality = 0.845, support = 4.88, residual support = 138.4: * O T QG2 ILE 103 - HB ILE 103 2.13 +/- 0.00 53.305% * 68.8462% (1.00 10.00 4.95 138.44) = 71.815% kept O T QD1 ILE 103 - HB ILE 103 2.18 +/- 0.14 46.662% * 30.8659% (0.45 10.00 4.71 138.44) = 28.185% kept QD2 LEU 40 - HB ILE 103 7.44 +/- 0.30 0.031% * 0.0664% (0.97 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HB ILE 103 12.77 +/- 1.76 0.002% * 0.0675% (0.98 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB ILE 103 15.47 +/- 0.29 0.000% * 0.0390% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB ILE 103 15.73 +/- 0.48 0.000% * 0.0283% (0.41 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB ILE 103 15.33 +/- 0.33 0.000% * 0.0191% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB ILE 103 20.34 +/- 0.38 0.000% * 0.0675% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.00 A, kept. Peak 1257 (0.96, 1.86, 38.31 ppm): 7 chemical-shift based assignments, quality = 0.764, support = 4.76, residual support = 138.4: * O T QD1 ILE 103 - HB ILE 103 2.18 +/- 0.14 46.662% * 78.5650% (0.92 10.00 4.71 138.44) = 76.419% kept O T QG2 ILE 103 - HB ILE 103 2.13 +/- 0.00 53.305% * 21.2220% (0.25 10.00 4.95 138.44) = 23.581% kept QD2 LEU 40 - HB ILE 103 7.44 +/- 0.30 0.031% * 0.0131% (0.15 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB ILE 103 15.33 +/- 0.33 0.000% * 0.0849% (1.00 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB ILE 103 15.47 +/- 0.29 0.000% * 0.0711% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HB ILE 103 12.77 +/- 1.76 0.002% * 0.0149% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB ILE 103 20.34 +/- 0.38 0.000% * 0.0290% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.00 A, kept. Peak 1258 (4.28, 0.98, 18.17 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.38, residual support = 138.4: * O T HA ILE 103 - QG2 ILE 103 2.74 +/- 0.04 99.933% * 98.6567% (1.00 10.00 5.38 138.44) = 100.000% kept T HA THR 39 - QG2 ILE 103 12.04 +/- 0.30 0.014% * 0.7164% (0.73 10.00 0.02 0.02) = 0.000% HA ASP- 44 - QG2 ILE 103 9.94 +/- 0.47 0.046% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% HB THR 77 - QG2 ILE 103 17.02 +/- 0.37 0.002% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG2 ILE 103 15.81 +/- 0.46 0.003% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HA SER 85 - QG2 ILE 103 20.52 +/- 0.68 0.001% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QG2 ILE 103 20.63 +/- 1.09 0.001% * 0.0790% (0.80 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 ILE 103 20.96 +/- 0.56 0.001% * 0.0598% (0.61 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG2 ILE 103 19.13 +/- 1.08 0.001% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HA MET 11 - QG2 ILE 103 26.78 +/- 1.80 0.000% * 0.0911% (0.92 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QG2 ILE 103 22.28 +/- 0.91 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 12 - QG2 ILE 103 25.82 +/- 1.37 0.000% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 1259 (1.86, 0.98, 18.17 ppm): 13 chemical-shift based assignments, quality = 0.983, support = 4.96, residual support = 138.4: * O T HB ILE 103 - QG2 ILE 103 2.13 +/- 0.00 86.166% * 82.9317% (1.00 10.00 4.95 138.44) = 97.890% kept O T HG12 ILE 103 - QG2 ILE 103 3.11 +/- 0.16 9.365% * 16.4121% (0.20 10.00 5.35 138.44) = 2.106% kept QB LYS+ 106 - QG2 ILE 103 3.71 +/- 0.39 3.875% * 0.0664% (0.80 1.00 0.02 0.02) = 0.004% HB3 ASP- 105 - QG2 ILE 103 4.91 +/- 0.19 0.589% * 0.0822% (0.99 1.00 0.02 5.48) = 0.001% QB LYS+ 33 - QG2 ILE 103 14.43 +/- 0.59 0.001% * 0.0785% (0.95 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG2 ILE 103 12.93 +/- 0.42 0.002% * 0.0207% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 123 - QG2 ILE 103 14.18 +/- 0.53 0.001% * 0.0341% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 ILE 103 16.95 +/- 1.26 0.000% * 0.0827% (1.00 1.00 0.02 0.02) = 0.000% HB ILE 56 - QG2 ILE 103 14.51 +/- 0.48 0.001% * 0.0311% (0.38 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 ILE 103 16.73 +/- 0.78 0.000% * 0.0341% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 ILE 103 19.29 +/- 0.49 0.000% * 0.0744% (0.90 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 ILE 103 20.02 +/- 0.83 0.000% * 0.0693% (0.84 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 ILE 103 20.59 +/- 0.54 0.000% * 0.0827% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.00 A, kept. Peak 1260 (0.98, 0.98, 18.17 ppm): 1 diagonal assignment: * QG2 ILE 103 - QG2 ILE 103 (1.00) kept Peak 1261 (0.96, 0.98, 18.17 ppm): 1 diagonal assignment: QG2 ILE 103 - QG2 ILE 103 (0.25) kept Reference assignment not found: QD1 ILE 103 - QG2 ILE 103 Peak 1262 (4.28, 0.96, 13.94 ppm): 12 chemical-shift based assignments, quality = 0.923, support = 4.92, residual support = 138.4: * T HA ILE 103 - QD1 ILE 103 3.55 +/- 0.21 99.601% * 98.6567% (0.92 10.00 4.92 138.44) = 99.999% kept T HA THR 39 - QD1 ILE 103 12.01 +/- 0.88 0.068% * 0.7164% (0.67 10.00 0.02 0.02) = 0.000% HA ASP- 44 - QD1 ILE 103 9.61 +/- 0.39 0.279% * 0.0933% (0.87 1.00 0.02 0.02) = 0.000% HB THR 77 - QD1 ILE 103 15.71 +/- 0.44 0.014% * 0.0967% (0.90 1.00 0.02 0.02) = 0.000% HA SER 85 - QD1 ILE 103 18.49 +/- 0.67 0.005% * 0.0967% (0.90 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QD1 ILE 103 19.05 +/- 1.21 0.005% * 0.0790% (0.74 1.00 0.02 0.02) = 0.000% HA ALA 57 - QD1 ILE 103 16.33 +/- 0.66 0.012% * 0.0305% (0.28 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QD1 ILE 103 16.77 +/- 1.02 0.010% * 0.0274% (0.26 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QD1 ILE 103 21.11 +/- 0.47 0.002% * 0.0598% (0.56 1.00 0.02 0.02) = 0.000% HA MET 11 - QD1 ILE 103 26.18 +/- 2.25 0.001% * 0.0911% (0.85 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QD1 ILE 103 22.02 +/- 1.14 0.002% * 0.0220% (0.21 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 ILE 103 25.34 +/- 1.79 0.001% * 0.0305% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1263 (1.86, 0.96, 13.94 ppm): 13 chemical-shift based assignments, quality = 0.793, support = 4.69, residual support = 138.4: * O T HB ILE 103 - QD1 ILE 103 2.18 +/- 0.14 47.620% * 82.9317% (0.92 10.00 4.71 138.44) = 82.420% kept O T HG12 ILE 103 - QD1 ILE 103 2.15 +/- 0.01 51.321% * 16.4121% (0.18 10.00 4.62 138.44) = 17.578% kept QB LYS+ 106 - QD1 ILE 103 4.64 +/- 0.66 1.027% * 0.0664% (0.74 1.00 0.02 0.02) = 0.001% HB3 ASP- 105 - QD1 ILE 103 7.63 +/- 0.39 0.029% * 0.0822% (0.91 1.00 0.02 5.48) = 0.000% QB LYS+ 33 - QD1 ILE 103 13.27 +/- 0.90 0.001% * 0.0785% (0.87 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD1 ILE 103 12.80 +/- 0.62 0.001% * 0.0207% (0.23 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD1 ILE 103 15.30 +/- 0.76 0.000% * 0.0311% (0.35 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD1 ILE 103 18.13 +/- 1.22 0.000% * 0.0827% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD1 ILE 103 18.23 +/- 0.73 0.000% * 0.0744% (0.83 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD1 ILE 103 18.21 +/- 0.94 0.000% * 0.0693% (0.77 1.00 0.02 0.02) = 0.000% HG LEU 123 - QD1 ILE 103 16.47 +/- 0.58 0.000% * 0.0341% (0.38 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD1 ILE 103 17.20 +/- 0.66 0.000% * 0.0341% (0.38 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD1 ILE 103 20.94 +/- 0.80 0.000% * 0.0827% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 1264 (0.98, 0.96, 13.94 ppm): 1 diagonal assignment: QD1 ILE 103 - QD1 ILE 103 (0.41) kept Reference assignment not found: QG2 ILE 103 - QD1 ILE 103 Peak 1265 (0.96, 0.96, 13.94 ppm): 1 diagonal assignment: * QD1 ILE 103 - QD1 ILE 103 (0.85) kept Peak 1266 (4.32, 4.32, 55.17 ppm): 1 diagonal assignment: * HA LEU 104 - HA LEU 104 (1.00) kept Peak 1267 (1.04, 4.32, 55.17 ppm): 5 chemical-shift based assignments, quality = 0.866, support = 5.98, residual support = 219.5: * O T HB2 LEU 104 - HA LEU 104 3.02 +/- 0.00 99.910% * 99.7433% (0.87 10.00 5.98 219.54) = 100.000% kept QG2 VAL 108 - HA LEU 104 10.65 +/- 0.19 0.052% * 0.1110% (0.96 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - HA LEU 104 12.89 +/- 0.35 0.017% * 0.0651% (0.56 1.00 0.02 0.02) = 0.000% HG LEU 63 - HA LEU 104 12.61 +/- 0.75 0.020% * 0.0201% (0.17 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HA LEU 104 21.03 +/- 0.82 0.001% * 0.0605% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1268 (0.86, 4.32, 55.17 ppm): 6 chemical-shift based assignments, quality = 0.763, support = 5.31, residual support = 219.5: * O T HB3 LEU 104 - HA LEU 104 2.50 +/- 0.04 99.947% * 99.4463% (0.76 10.00 5.31 219.54) = 100.000% kept QG1 VAL 70 - HA LEU 104 9.88 +/- 0.41 0.027% * 0.1256% (0.96 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HA LEU 104 11.05 +/- 0.71 0.015% * 0.1290% (0.99 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA LEU 104 14.21 +/- 0.62 0.003% * 0.1290% (0.99 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HA LEU 104 12.77 +/- 0.71 0.006% * 0.0535% (0.41 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HA LEU 104 15.66 +/- 1.25 0.002% * 0.1167% (0.89 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 1269 (1.53, 4.32, 55.17 ppm): 9 chemical-shift based assignments, quality = 0.998, support = 5.76, residual support = 219.5: * O T HG LEU 104 - HA LEU 104 3.35 +/- 0.33 98.566% * 99.5259% (1.00 10.00 5.76 219.54) = 99.999% kept HB3 LYS+ 121 - HA LEU 104 7.43 +/- 0.59 1.055% * 0.0995% (1.00 1.00 0.02 0.02) = 0.001% HD2 LYS+ 121 - HA LEU 104 9.18 +/- 0.94 0.346% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LEU 104 15.41 +/- 0.40 0.012% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HA LEU 104 15.80 +/- 1.20 0.011% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LEU 104 19.76 +/- 0.81 0.003% * 0.0960% (0.96 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HA LEU 104 19.79 +/- 1.48 0.003% * 0.0374% (0.37 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LEU 104 20.43 +/- 0.72 0.002% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LEU 104 19.66 +/- 0.52 0.003% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.17 A, kept. Peak 1270 (0.60, 4.32, 55.17 ppm): 7 chemical-shift based assignments, quality = 0.963, support = 5.31, residual support = 219.5: * T QD1 LEU 104 - HA LEU 104 3.53 +/- 0.07 99.659% * 98.8828% (0.96 10.00 5.31 219.54) = 99.999% kept T QD1 LEU 63 - HA LEU 104 9.59 +/- 0.62 0.270% * 0.4212% (0.41 10.00 0.02 0.02) = 0.001% T QD1 LEU 73 - HA LEU 104 13.88 +/- 0.60 0.028% * 0.4212% (0.41 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HA LEU 104 13.78 +/- 0.42 0.029% * 0.0783% (0.76 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 104 19.12 +/- 1.11 0.004% * 0.0889% (0.87 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 104 19.35 +/- 0.56 0.004% * 0.0820% (0.80 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - HA LEU 104 18.27 +/- 0.34 0.005% * 0.0255% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.15 A, kept. Peak 1271 (0.73, 4.32, 55.17 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 5.96, residual support = 219.5: * T QD2 LEU 104 - HA LEU 104 2.02 +/- 0.35 99.762% * 98.7440% (1.00 10.00 5.96 219.54) = 99.999% kept T QD1 LEU 98 - HA LEU 104 6.46 +/- 0.35 0.199% * 0.3048% (0.31 10.00 0.02 6.25) = 0.001% T QG1 VAL 41 - HA LEU 104 8.82 +/- 0.32 0.028% * 0.1954% (0.20 10.00 0.02 0.02) = 0.000% T QG2 VAL 18 - HA LEU 104 15.99 +/- 0.65 0.001% * 0.5590% (0.56 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA LEU 104 10.48 +/- 0.77 0.010% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA LEU 104 18.24 +/- 0.48 0.000% * 0.0953% (0.96 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HA LEU 104 18.68 +/- 0.66 0.000% * 0.0678% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.03 A, kept. Peak 1272 (4.32, 1.04, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.866, support = 5.98, residual support = 219.5: * O T HA LEU 104 - HB2 LEU 104 3.02 +/- 0.00 99.999% * 99.7454% (0.87 10.00 5.98 219.54) = 100.000% kept HA GLU- 14 - HB2 LEU 104 22.90 +/- 0.98 0.001% * 0.0764% (0.66 1.00 0.02 0.02) = 0.000% HA TRP 87 - HB2 LEU 104 24.74 +/- 0.69 0.000% * 0.0448% (0.39 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 LEU 104 26.78 +/- 0.86 0.000% * 0.0687% (0.60 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 LEU 104 27.13 +/- 1.49 0.000% * 0.0647% (0.56 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 1273 (1.04, 1.04, 43.48 ppm): 1 diagonal assignment: * HB2 LEU 104 - HB2 LEU 104 (0.75) kept Peak 1274 (0.86, 1.04, 43.48 ppm): 6 chemical-shift based assignments, quality = 0.663, support = 5.38, residual support = 219.5: * O T HB3 LEU 104 - HB2 LEU 104 1.75 +/- 0.00 99.974% * 99.4463% (0.66 10.00 5.38 219.54) = 100.000% kept QG1 VAL 70 - HB2 LEU 104 7.62 +/- 0.38 0.016% * 0.1256% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 LEU 104 9.14 +/- 0.72 0.006% * 0.1290% (0.86 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 LEU 104 9.89 +/- 0.72 0.003% * 0.0535% (0.36 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 104 12.30 +/- 0.59 0.001% * 0.1290% (0.86 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HB2 LEU 104 13.39 +/- 1.26 0.001% * 0.1167% (0.78 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 1275 (1.53, 1.04, 43.48 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 5.96, residual support = 219.5: * O T HG LEU 104 - HB2 LEU 104 2.35 +/- 0.22 99.409% * 99.5259% (0.87 10.00 5.96 219.54) = 100.000% kept HB3 LYS+ 121 - HB2 LEU 104 6.12 +/- 0.68 0.433% * 0.0995% (0.87 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 104 7.99 +/- 1.27 0.150% * 0.0307% (0.27 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HB2 LEU 104 13.48 +/- 1.07 0.004% * 0.0684% (0.60 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 LEU 104 14.63 +/- 0.40 0.002% * 0.0976% (0.85 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB2 LEU 104 17.27 +/- 0.88 0.001% * 0.0960% (0.84 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HB2 LEU 104 17.78 +/- 1.45 0.001% * 0.0374% (0.33 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 104 17.49 +/- 0.71 0.001% * 0.0248% (0.22 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 104 17.94 +/- 0.46 0.001% * 0.0197% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 1276 (0.60, 1.04, 43.48 ppm): 7 chemical-shift based assignments, quality = 0.837, support = 5.38, residual support = 219.5: * O T QD1 LEU 104 - HB2 LEU 104 2.69 +/- 0.06 99.692% * 98.8828% (0.84 10.00 5.38 219.54) = 99.999% kept T QD1 LEU 63 - HB2 LEU 104 7.35 +/- 0.64 0.280% * 0.4212% (0.36 10.00 0.02 0.02) = 0.001% T QD1 LEU 73 - HB2 LEU 104 12.21 +/- 0.56 0.012% * 0.4212% (0.36 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 LEU 104 12.15 +/- 0.47 0.012% * 0.0783% (0.66 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 104 18.18 +/- 0.89 0.001% * 0.0889% (0.75 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 104 18.04 +/- 0.53 0.001% * 0.0820% (0.69 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - HB2 LEU 104 17.33 +/- 0.36 0.001% * 0.0255% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 1277 (0.73, 1.04, 43.48 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 6.19, residual support = 219.5: * O T QD2 LEU 104 - HB2 LEU 104 3.05 +/- 0.25 96.779% * 99.0156% (0.87 10.00 6.19 219.54) = 99.998% kept T QG1 VAL 41 - HB2 LEU 104 7.43 +/- 0.30 0.504% * 0.1960% (0.17 10.00 0.02 0.02) = 0.001% QD1 LEU 98 - HB2 LEU 104 5.81 +/- 0.47 2.515% * 0.0306% (0.27 1.00 0.02 6.25) = 0.001% T QG2 VAL 18 - HB2 LEU 104 13.63 +/- 0.67 0.014% * 0.5606% (0.49 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - HB2 LEU 104 8.95 +/- 0.68 0.180% * 0.0338% (0.30 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HB2 LEU 104 16.14 +/- 0.45 0.005% * 0.0956% (0.84 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HB2 LEU 104 16.89 +/- 0.69 0.004% * 0.0680% (0.60 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 1278 (4.32, 0.86, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.763, support = 5.31, residual support = 219.5: * O T HA LEU 104 - HB3 LEU 104 2.50 +/- 0.04 100.000% * 99.7454% (0.76 10.00 5.31 219.54) = 100.000% kept HA GLU- 14 - HB3 LEU 104 24.02 +/- 0.99 0.000% * 0.0764% (0.58 1.00 0.02 0.02) = 0.000% HA TRP 87 - HB3 LEU 104 26.09 +/- 0.70 0.000% * 0.0448% (0.34 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB3 LEU 104 28.25 +/- 0.93 0.000% * 0.0687% (0.52 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB3 LEU 104 28.17 +/- 1.54 0.000% * 0.0647% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 1279 (1.04, 0.86, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.663, support = 5.38, residual support = 219.5: * O T HB2 LEU 104 - HB3 LEU 104 1.75 +/- 0.00 99.995% * 99.7433% (0.66 10.00 5.38 219.54) = 100.000% kept QG2 VAL 108 - HB3 LEU 104 10.99 +/- 0.22 0.002% * 0.1110% (0.74 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - HB3 LEU 104 11.29 +/- 0.44 0.001% * 0.0651% (0.43 1.00 0.02 0.02) = 0.000% HG LEU 63 - HB3 LEU 104 10.69 +/- 0.81 0.002% * 0.0201% (0.13 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB3 LEU 104 19.88 +/- 0.77 0.000% * 0.0605% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 1280 (0.86, 0.86, 43.48 ppm): 1 diagonal assignment: * HB3 LEU 104 - HB3 LEU 104 (0.58) kept Peak 1281 (1.53, 0.86, 43.48 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 5.25, residual support = 219.5: * O T HG LEU 104 - HB3 LEU 104 2.93 +/- 0.11 96.137% * 99.5259% (0.76 10.00 5.25 219.54) = 99.997% kept HB3 LYS+ 121 - HB3 LEU 104 5.42 +/- 0.64 3.096% * 0.0995% (0.76 1.00 0.02 0.02) = 0.003% HD2 LYS+ 121 - HB3 LEU 104 7.47 +/- 1.09 0.745% * 0.0307% (0.24 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HB3 LEU 104 13.65 +/- 1.23 0.011% * 0.0684% (0.52 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB3 LEU 104 14.95 +/- 0.42 0.006% * 0.0976% (0.75 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB3 LEU 104 18.74 +/- 0.92 0.001% * 0.0960% (0.74 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HB3 LEU 104 19.19 +/- 1.47 0.001% * 0.0374% (0.29 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB3 LEU 104 18.37 +/- 0.82 0.002% * 0.0248% (0.19 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB3 LEU 104 19.36 +/- 0.46 0.001% * 0.0197% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1282 (0.60, 0.86, 43.48 ppm): 7 chemical-shift based assignments, quality = 0.738, support = 5.0, residual support = 219.5: * O T QD1 LEU 104 - HB3 LEU 104 2.09 +/- 0.07 99.965% * 98.8828% (0.74 10.00 5.00 219.54) = 100.000% kept T QD1 LEU 63 - HB3 LEU 104 8.23 +/- 0.73 0.031% * 0.4212% (0.31 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HB3 LEU 104 13.65 +/- 0.55 0.001% * 0.4212% (0.31 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 104 12.44 +/- 0.48 0.002% * 0.0783% (0.58 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LEU 104 19.55 +/- 0.93 0.000% * 0.0889% (0.66 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 104 19.46 +/- 0.53 0.000% * 0.0820% (0.61 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - HB3 LEU 104 18.54 +/- 0.38 0.000% * 0.0255% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 1283 (0.73, 0.86, 43.48 ppm): 7 chemical-shift based assignments, quality = 0.764, support = 5.49, residual support = 219.5: * O T QD2 LEU 104 - HB3 LEU 104 2.80 +/- 0.14 99.403% * 99.0156% (0.76 10.00 5.49 219.54) = 100.000% kept T QG1 VAL 41 - HB3 LEU 104 8.70 +/- 0.30 0.121% * 0.1960% (0.15 10.00 0.02 0.02) = 0.000% QD1 LEU 98 - HB3 LEU 104 7.11 +/- 0.42 0.425% * 0.0306% (0.24 1.00 0.02 6.25) = 0.000% T QG2 VAL 18 - HB3 LEU 104 14.79 +/- 0.73 0.005% * 0.5606% (0.43 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - HB3 LEU 104 10.41 +/- 0.68 0.043% * 0.0338% (0.26 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HB3 LEU 104 17.43 +/- 0.46 0.002% * 0.0956% (0.74 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HB3 LEU 104 18.14 +/- 0.71 0.001% * 0.0680% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1284 (4.32, 1.53, 26.82 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 5.76, residual support = 219.5: * O T HA LEU 104 - HG LEU 104 3.35 +/- 0.33 99.997% * 99.7454% (1.00 10.00 5.76 219.54) = 100.000% kept HA GLU- 14 - HG LEU 104 22.60 +/- 1.31 0.001% * 0.0764% (0.76 1.00 0.02 0.02) = 0.000% HA ALA 12 - HG LEU 104 26.46 +/- 1.86 0.001% * 0.0647% (0.65 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HG LEU 104 27.31 +/- 0.82 0.000% * 0.0687% (0.69 1.00 0.02 0.02) = 0.000% HA TRP 87 - HG LEU 104 25.54 +/- 0.75 0.001% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 1285 (1.04, 1.53, 26.82 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 5.96, residual support = 219.5: * O T HB2 LEU 104 - HG LEU 104 2.35 +/- 0.22 99.979% * 99.7433% (0.87 10.00 5.96 219.54) = 100.000% kept QG2 VAL 108 - HG LEU 104 11.75 +/- 0.21 0.007% * 0.1110% (0.97 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - HG LEU 104 12.49 +/- 0.49 0.005% * 0.0651% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 63 - HG LEU 104 11.50 +/- 0.79 0.008% * 0.0201% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HG LEU 104 21.65 +/- 0.91 0.000% * 0.0605% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 1286 (0.86, 1.53, 26.82 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 5.25, residual support = 219.5: * O T HB3 LEU 104 - HG LEU 104 2.93 +/- 0.11 99.425% * 99.4463% (0.76 10.00 5.25 219.54) = 99.999% kept QG1 VAL 70 - HG LEU 104 7.41 +/- 0.52 0.433% * 0.1256% (0.97 1.00 0.02 0.02) = 0.001% QD1 LEU 123 - HG LEU 104 10.11 +/- 0.81 0.068% * 0.1290% (0.99 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HG LEU 104 11.69 +/- 0.73 0.028% * 0.1290% (0.99 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HG LEU 104 11.19 +/- 0.78 0.036% * 0.0535% (0.41 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HG LEU 104 14.00 +/- 1.24 0.010% * 0.1167% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 1287 (1.53, 1.53, 26.82 ppm): 1 diagonal assignment: * HG LEU 104 - HG LEU 104 (1.00) kept Peak 1288 (0.60, 1.53, 26.82 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.25, residual support = 219.5: * O T QD1 LEU 104 - HG LEU 104 2.12 +/- 0.01 99.973% * 98.8828% (0.97 10.00 5.25 219.54) = 100.000% kept T QD1 LEU 63 - HG LEU 104 8.76 +/- 0.61 0.022% * 0.4212% (0.41 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HG LEU 104 12.15 +/- 0.65 0.003% * 0.4212% (0.41 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HG LEU 104 13.91 +/- 0.53 0.001% * 0.0783% (0.76 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG LEU 104 18.49 +/- 0.86 0.000% * 0.0889% (0.87 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 104 18.37 +/- 0.74 0.000% * 0.0820% (0.80 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - HG LEU 104 18.30 +/- 0.44 0.000% * 0.0255% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 1289 (0.73, 1.53, 26.82 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.86, residual support = 219.5: * O T QD2 LEU 104 - HG LEU 104 2.13 +/- 0.01 99.601% * 99.0156% (1.00 10.00 5.86 219.54) = 100.000% kept T QG1 VAL 41 - HG LEU 104 6.60 +/- 0.52 0.124% * 0.1960% (0.20 10.00 0.02 0.02) = 0.000% QD1 LEU 98 - HG LEU 104 5.86 +/- 0.42 0.256% * 0.0306% (0.31 1.00 0.02 6.25) = 0.000% T QG2 VAL 18 - HG LEU 104 14.36 +/- 0.80 0.001% * 0.5606% (0.57 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - HG LEU 104 9.22 +/- 0.78 0.017% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HG LEU 104 15.98 +/- 0.74 0.001% * 0.0956% (0.97 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 104 17.95 +/- 0.69 0.000% * 0.0680% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 1290 (4.32, 0.60, 26.08 ppm): 15 chemical-shift based assignments, quality = 0.963, support = 5.31, residual support = 219.5: * T HA LEU 104 - QD1 LEU 104 3.53 +/- 0.07 99.585% * 99.2875% (0.96 10.00 5.31 219.54) = 99.999% kept T HA LEU 104 - QD1 LEU 63 9.59 +/- 0.62 0.270% * 0.1829% (0.18 10.00 0.02 0.02) = 0.000% T HA LEU 104 - QD1 LEU 73 13.88 +/- 0.60 0.028% * 0.1829% (0.18 10.00 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 73 13.25 +/- 1.06 0.042% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 104 18.81 +/- 0.89 0.005% * 0.0760% (0.74 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QD1 LEU 73 15.27 +/- 0.70 0.016% * 0.0126% (0.12 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 63 15.92 +/- 0.66 0.013% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 73 16.57 +/- 1.89 0.013% * 0.0119% (0.11 1.00 0.02 0.02) = 0.000% HA TRP 87 - QD1 LEU 73 15.47 +/- 1.09 0.016% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 104 21.99 +/- 1.43 0.002% * 0.0644% (0.62 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QD1 LEU 104 24.57 +/- 0.67 0.001% * 0.0684% (0.66 1.00 0.02 0.02) = 0.000% HA TRP 87 - QD1 LEU 104 23.04 +/- 0.55 0.001% * 0.0446% (0.43 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 63 20.44 +/- 0.84 0.003% * 0.0119% (0.11 1.00 0.02 0.02) = 0.000% HA TRP 87 - QD1 LEU 63 19.26 +/- 0.29 0.004% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QD1 LEU 63 20.94 +/- 0.35 0.002% * 0.0126% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 1291 (1.04, 0.60, 26.08 ppm): 15 chemical-shift based assignments, quality = 0.726, support = 5.39, residual support = 222.2: * O T HB2 LEU 104 - QD1 LEU 104 2.69 +/- 0.06 18.710% * 92.8703% (0.84 10.00 5.38 219.54) = 86.271% kept O T HG LEU 63 - QD1 LEU 63 2.12 +/- 0.01 78.205% * 3.4534% (0.03 10.00 5.58 244.88) = 13.409% kept T QD1 ILE 119 - QD1 LEU 63 4.02 +/- 0.58 2.951% * 2.1759% (0.10 10.00 0.39 0.02) = 0.319% T HB2 LEU 104 - QD1 LEU 63 7.35 +/- 0.64 0.052% * 0.1710% (0.15 10.00 0.02 0.02) = 0.000% T QD1 ILE 119 - QD1 LEU 104 10.09 +/- 0.46 0.007% * 0.6061% (0.55 10.00 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 104 9.41 +/- 0.69 0.011% * 0.1875% (0.17 10.00 0.02 0.02) = 0.000% QG2 VAL 108 - QD1 LEU 63 7.57 +/- 0.43 0.040% * 0.0190% (0.17 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QD1 LEU 104 10.77 +/- 0.13 0.005% * 0.1033% (0.93 1.00 0.02 0.02) = 0.000% T HB2 LEU 104 - QD1 LEU 73 12.21 +/- 0.56 0.002% * 0.1710% (0.15 10.00 0.02 0.02) = 0.000% T QD1 ILE 119 - QD1 LEU 73 12.61 +/- 0.53 0.002% * 0.1116% (0.10 10.00 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 73 11.91 +/- 0.62 0.003% * 0.0345% (0.03 10.00 0.02 0.02) = 0.000% QG2 VAL 108 - QD1 LEU 73 11.10 +/- 1.13 0.005% * 0.0190% (0.17 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 63 10.55 +/- 1.15 0.007% * 0.0104% (0.09 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 104 18.12 +/- 0.68 0.000% * 0.0563% (0.51 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 73 19.27 +/- 1.23 0.000% * 0.0104% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 2.56 A violated in 0 structures by 0.00 A, kept. Peak 1292 (0.86, 0.60, 26.08 ppm): 18 chemical-shift based assignments, quality = 0.708, support = 5.04, residual support = 220.6: * O T HB3 LEU 104 - QD1 LEU 104 2.09 +/- 0.07 67.038% * 89.6045% (0.74 10.00 5.00 219.54) = 95.615% kept O T HB3 LEU 63 - QD1 LEU 63 2.40 +/- 0.18 31.023% * 8.8779% (0.07 10.00 5.84 244.88) = 4.384% kept QD1 LEU 71 - QD1 LEU 73 5.03 +/- 1.04 1.074% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 104 5.78 +/- 0.46 0.169% * 0.1132% (0.93 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 104 7.42 +/- 0.74 0.041% * 0.1162% (0.96 1.00 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 104 9.29 +/- 0.73 0.010% * 0.4820% (0.40 10.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 73 5.64 +/- 0.66 0.227% * 0.0194% (0.16 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QD1 LEU 63 8.23 +/- 0.73 0.020% * 0.1650% (0.14 10.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 63 6.00 +/- 0.47 0.136% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 63 6.54 +/- 0.89 0.124% * 0.0194% (0.16 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 63 6.28 +/- 0.55 0.104% * 0.0208% (0.17 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 104 10.25 +/- 0.60 0.005% * 0.1162% (0.96 1.00 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 73 10.44 +/- 0.88 0.005% * 0.0888% (0.07 10.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 73 8.82 +/- 0.62 0.015% * 0.0208% (0.17 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 104 12.22 +/- 1.07 0.002% * 0.1052% (0.87 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 63 9.69 +/- 0.53 0.007% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QD1 LEU 73 13.65 +/- 0.55 0.001% * 0.1650% (0.14 10.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 73 13.41 +/- 0.62 0.001% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 1293 (1.53, 0.60, 26.08 ppm): 27 chemical-shift based assignments, quality = 0.965, support = 5.25, residual support = 219.5: * O T HG LEU 104 - QD1 LEU 104 2.12 +/- 0.01 98.052% * 98.9901% (0.97 10.00 5.25 219.54) = 99.999% kept HB3 LYS+ 121 - QD1 LEU 104 5.53 +/- 0.67 0.402% * 0.0990% (0.97 1.00 0.02 0.02) = 0.000% T HG LEU 104 - QD1 LEU 63 8.76 +/- 0.61 0.022% * 0.1823% (0.18 10.00 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 73 4.64 +/- 0.30 0.951% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD1 LEU 104 7.50 +/- 1.08 0.095% * 0.0306% (0.30 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QD1 LEU 63 6.92 +/- 0.68 0.097% * 0.0182% (0.18 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD1 LEU 63 8.02 +/- 0.77 0.040% * 0.0176% (0.17 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD1 LEU 63 6.97 +/- 0.83 0.123% * 0.0056% (0.05 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QD1 LEU 63 7.75 +/- 0.69 0.049% * 0.0125% (0.12 1.00 0.02 5.55) = 0.000% HG2 LYS+ 33 - QD1 LEU 73 7.05 +/- 0.79 0.088% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% T HG LEU 104 - QD1 LEU 73 12.15 +/- 0.65 0.003% * 0.1823% (0.18 10.00 0.02 0.02) = 0.000% QD LYS+ 66 - QD1 LEU 104 11.10 +/- 0.98 0.005% * 0.0680% (0.66 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD1 LEU 73 8.83 +/- 0.46 0.020% * 0.0176% (0.17 1.00 0.02 41.13) = 0.000% HB3 LYS+ 111 - QD1 LEU 63 9.14 +/- 0.49 0.016% * 0.0179% (0.17 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 63 8.43 +/- 0.36 0.025% * 0.0045% (0.04 1.00 0.02 1.35) = 0.000% HB3 LYS+ 111 - QD1 LEU 104 14.43 +/- 0.37 0.001% * 0.0970% (0.95 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD1 LEU 104 16.19 +/- 0.81 0.001% * 0.0955% (0.93 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD1 LEU 104 14.77 +/- 1.29 0.001% * 0.0372% (0.36 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 104 15.12 +/- 0.72 0.001% * 0.0247% (0.24 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QD1 LEU 73 15.62 +/- 0.71 0.001% * 0.0182% (0.18 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 104 15.86 +/- 0.40 0.001% * 0.0196% (0.19 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QD1 LEU 73 14.76 +/- 0.51 0.001% * 0.0125% (0.12 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 63 12.79 +/- 0.43 0.002% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 73 13.50 +/- 0.84 0.002% * 0.0045% (0.04 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD1 LEU 63 14.54 +/- 1.11 0.001% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD1 LEU 73 17.27 +/- 0.83 0.000% * 0.0179% (0.17 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD1 LEU 73 16.44 +/- 1.24 0.001% * 0.0056% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 1294 (0.60, 0.60, 26.08 ppm): 3 diagonal assignments: * QD1 LEU 104 - QD1 LEU 104 (0.93) kept QD1 LEU 73 - QD1 LEU 73 (0.07) kept QD1 LEU 63 - QD1 LEU 63 (0.07) kept Peak 1295 (0.73, 0.60, 26.08 ppm): 21 chemical-shift based assignments, quality = 0.965, support = 5.52, residual support = 219.5: * O T QD2 LEU 104 - QD1 LEU 104 2.10 +/- 0.03 81.491% * 98.3006% (0.97 10.00 5.52 219.54) = 99.998% kept QG1 VAL 43 - QD1 LEU 73 2.98 +/- 0.65 16.854% * 0.0062% (0.06 1.00 0.02 8.37) = 0.001% T QG1 VAL 41 - QD1 LEU 104 6.58 +/- 0.27 0.087% * 0.1945% (0.19 10.00 0.02 0.02) = 0.000% T QG2 VAL 18 - QD1 LEU 63 6.21 +/- 0.67 0.158% * 0.1025% (0.10 10.00 0.02 0.02) = 0.000% T QG1 VAL 41 - QD1 LEU 73 5.25 +/- 0.45 0.413% * 0.0358% (0.04 10.00 0.02 0.58) = 0.000% QD1 ILE 19 - QD1 LEU 73 5.16 +/- 0.56 0.491% * 0.0175% (0.17 1.00 0.02 4.23) = 0.000% T QG2 VAL 18 - QD1 LEU 73 7.06 +/- 0.33 0.059% * 0.1025% (0.10 10.00 0.02 0.02) = 0.000% T QD2 LEU 104 - QD1 LEU 63 8.54 +/- 0.72 0.021% * 0.1810% (0.18 10.00 0.02 0.02) = 0.000% QD1 LEU 98 - QD1 LEU 104 6.46 +/- 0.35 0.098% * 0.0303% (0.30 1.00 0.02 6.25) = 0.000% T QG2 VAL 18 - QD1 LEU 104 12.34 +/- 0.60 0.002% * 0.5565% (0.55 10.00 0.02 0.02) = 0.000% T QG1 VAL 41 - QD1 LEU 63 8.12 +/- 0.31 0.025% * 0.0358% (0.04 10.00 0.02 0.02) = 0.000% T QD2 LEU 104 - QD1 LEU 73 11.14 +/- 0.74 0.004% * 0.1810% (0.18 10.00 0.02 0.02) = 0.000% QD1 LEU 98 - QD1 LEU 73 6.72 +/- 0.87 0.107% * 0.0056% (0.05 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 104 8.93 +/- 0.50 0.015% * 0.0335% (0.33 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 63 6.72 +/- 0.22 0.078% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - QD1 LEU 63 7.26 +/- 0.88 0.059% * 0.0056% (0.05 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QD1 LEU 73 8.62 +/- 0.54 0.018% * 0.0124% (0.12 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QD1 LEU 63 9.18 +/- 0.81 0.014% * 0.0124% (0.12 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 LEU 104 13.91 +/- 0.41 0.001% * 0.0949% (0.93 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 LEU 63 10.92 +/- 0.40 0.004% * 0.0175% (0.17 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QD1 LEU 104 15.82 +/- 0.63 0.000% * 0.0675% (0.66 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1296 (4.32, 0.73, 22.45 ppm): 15 chemical-shift based assignments, quality = 0.998, support = 5.96, residual support = 219.5: * T HA LEU 104 - QD2 LEU 104 2.02 +/- 0.35 99.960% * 99.4871% (1.00 10.00 5.96 219.54) = 100.000% kept T HA LEU 104 - QG1 VAL 41 8.82 +/- 0.32 0.028% * 0.0534% (0.05 10.00 0.02 0.02) = 0.000% T HA LEU 104 - QG2 VAL 18 15.99 +/- 0.65 0.001% * 0.1529% (0.15 10.00 0.02 0.02) = 0.000% HA GLU- 14 - QG2 VAL 18 10.73 +/- 0.56 0.008% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QD2 LEU 104 20.33 +/- 0.90 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HA ALA 12 - QG2 VAL 18 15.64 +/- 0.91 0.001% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QD2 LEU 104 23.27 +/- 0.95 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HA TRP 87 - QD2 LEU 104 21.72 +/- 0.67 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD2 LEU 104 23.38 +/- 1.43 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QG1 VAL 41 14.71 +/- 1.07 0.001% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG2 VAL 18 20.17 +/- 0.51 0.000% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HA TRP 87 - QG2 VAL 18 19.61 +/- 0.59 0.000% * 0.0069% (0.07 1.00 0.02 0.02) = 0.000% HA ALA 12 - QG1 VAL 41 17.61 +/- 1.53 0.000% * 0.0035% (0.03 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG1 VAL 41 19.20 +/- 0.70 0.000% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HA TRP 87 - QG1 VAL 41 18.74 +/- 0.97 0.000% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.02 A, kept. Peak 1297 (1.04, 0.73, 22.45 ppm): 15 chemical-shift based assignments, quality = 0.867, support = 6.19, residual support = 219.5: * O T HB2 LEU 104 - QD2 LEU 104 3.05 +/- 0.25 98.258% * 99.4846% (0.87 10.00 6.19 219.54) = 100.000% kept T HB2 LEU 104 - QG1 VAL 41 7.43 +/- 0.30 0.512% * 0.0534% (0.05 10.00 0.02 0.02) = 0.000% QG2 VAL 108 - QD2 LEU 104 10.17 +/- 0.18 0.075% * 0.1107% (0.97 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QG2 VAL 18 8.08 +/- 0.59 0.345% * 0.0100% (0.09 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QD2 LEU 104 11.49 +/- 0.44 0.036% * 0.0649% (0.57 1.00 0.02 0.02) = 0.000% T HB2 LEU 104 - QG2 VAL 18 13.63 +/- 0.67 0.014% * 0.1529% (0.13 10.00 0.02 0.02) = 0.000% HG LEU 63 - QG2 VAL 18 7.78 +/- 0.94 0.527% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 63 - QD2 LEU 104 11.08 +/- 0.79 0.046% * 0.0201% (0.18 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QG2 VAL 18 11.74 +/- 0.93 0.038% * 0.0170% (0.15 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QG1 VAL 41 10.99 +/- 0.66 0.053% * 0.0059% (0.05 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD2 LEU 104 19.01 +/- 0.65 0.002% * 0.0603% (0.53 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG2 VAL 18 14.23 +/- 0.95 0.012% * 0.0093% (0.08 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QG1 VAL 41 12.12 +/- 0.51 0.028% * 0.0035% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 63 - QG1 VAL 41 10.91 +/- 0.59 0.054% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG1 VAL 41 20.05 +/- 0.97 0.001% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 1298 (0.86, 0.73, 22.45 ppm): 18 chemical-shift based assignments, quality = 0.418, support = 4.66, residual support = 141.5: O T QG1 VAL 18 - QG2 VAL 18 2.01 +/- 0.08 86.393% * 15.0261% (0.14 10.00 4.00 78.61) = 55.340% kept * O T HB3 LEU 104 - QD2 LEU 104 2.80 +/- 0.14 12.572% * 83.3286% (0.76 10.00 5.49 219.54) = 44.659% kept QG1 VAL 70 - QD2 LEU 104 7.43 +/- 0.67 0.046% * 0.1052% (0.97 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QG1 VAL 41 4.96 +/- 0.50 0.560% * 0.0058% (0.05 1.00 0.02 2.75) = 0.000% T QG1 VAL 18 - QD2 LEU 104 12.99 +/- 1.32 0.002% * 0.9779% (0.90 10.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD2 LEU 104 9.40 +/- 0.72 0.010% * 0.1081% (0.99 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QG1 VAL 41 5.83 +/- 0.41 0.176% * 0.0057% (0.05 1.00 0.02 2.72) = 0.000% HB3 LEU 63 - QG2 VAL 18 6.52 +/- 0.97 0.125% * 0.0069% (0.06 1.00 0.02 0.02) = 0.000% T QG1 VAL 18 - QG1 VAL 41 8.73 +/- 1.05 0.016% * 0.0525% (0.05 10.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QG1 VAL 41 8.70 +/- 0.30 0.014% * 0.0448% (0.04 10.00 0.02 0.02) = 0.000% QD1 LEU 71 - QG2 VAL 18 7.94 +/- 0.93 0.035% * 0.0166% (0.15 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 104 10.83 +/- 0.86 0.005% * 0.1081% (0.99 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QG2 VAL 18 8.26 +/- 0.78 0.026% * 0.0162% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 104 10.92 +/- 0.88 0.004% * 0.0448% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG2 VAL 18 10.09 +/- 0.64 0.006% * 0.0166% (0.15 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QG2 VAL 18 14.79 +/- 0.73 0.001% * 0.1280% (0.12 10.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG1 VAL 41 11.10 +/- 0.72 0.003% * 0.0058% (0.05 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QG1 VAL 41 9.67 +/- 0.68 0.008% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1299 (1.53, 0.73, 22.45 ppm): 27 chemical-shift based assignments, quality = 1.0, support = 5.86, residual support = 219.5: * O T HG LEU 104 - QD2 LEU 104 2.13 +/- 0.01 92.925% * 99.1828% (1.00 10.00 5.86 219.54) = 99.998% kept HD3 LYS+ 74 - QG2 VAL 18 4.13 +/- 0.83 5.918% * 0.0147% (0.15 1.00 0.02 0.99) = 0.001% HG2 LYS+ 65 - QG2 VAL 18 5.75 +/- 1.09 0.814% * 0.0449% (0.04 1.00 0.24 0.02) = 0.000% HB3 LYS+ 121 - QD2 LEU 104 7.19 +/- 0.48 0.069% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% T HG LEU 104 - QG1 VAL 41 6.60 +/- 0.52 0.118% * 0.0533% (0.05 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD2 LEU 104 8.93 +/- 0.92 0.024% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% T HG LEU 104 - QG2 VAL 18 14.36 +/- 0.80 0.001% * 0.1524% (0.15 10.00 0.02 0.02) = 0.000% QD LYS+ 66 - QG2 VAL 18 9.64 +/- 0.76 0.013% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QG1 VAL 41 7.74 +/- 1.08 0.065% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QD2 LEU 104 13.21 +/- 1.06 0.002% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD2 LEU 104 14.62 +/- 0.31 0.001% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QG2 VAL 18 8.74 +/- 0.39 0.020% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD2 LEU 104 16.87 +/- 0.98 0.000% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD2 LEU 104 15.15 +/- 1.50 0.001% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QG2 VAL 18 11.81 +/- 0.92 0.004% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QG1 VAL 41 11.83 +/- 0.71 0.003% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QG2 VAL 18 14.22 +/- 0.71 0.001% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QG1 VAL 41 9.64 +/- 0.46 0.011% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QG2 VAL 18 15.01 +/- 0.80 0.001% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD2 LEU 104 15.88 +/- 0.61 0.001% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QG1 VAL 41 12.83 +/- 0.58 0.002% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 104 17.04 +/- 0.82 0.000% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QG2 VAL 18 14.43 +/- 1.41 0.001% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QG1 VAL 41 13.44 +/- 0.47 0.002% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QG1 VAL 41 13.24 +/- 1.37 0.002% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QG1 VAL 41 16.89 +/- 0.39 0.000% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QG1 VAL 41 14.51 +/- 0.51 0.001% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 1300 (0.60, 0.73, 22.45 ppm): 21 chemical-shift based assignments, quality = 0.965, support = 5.52, residual support = 219.5: * O T QD1 LEU 104 - QD2 LEU 104 2.10 +/- 0.03 99.030% * 98.4528% (0.97 10.00 5.52 219.54) = 100.000% kept T QD1 LEU 63 - QG2 VAL 18 6.21 +/- 0.67 0.183% * 0.0644% (0.06 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - QG1 VAL 41 5.25 +/- 0.45 0.502% * 0.0225% (0.02 10.00 0.02 0.58) = 0.000% T QD1 LEU 63 - QD2 LEU 104 8.54 +/- 0.72 0.026% * 0.4194% (0.41 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - QG1 VAL 41 6.58 +/- 0.27 0.106% * 0.0529% (0.05 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - QG2 VAL 18 7.06 +/- 0.33 0.072% * 0.0644% (0.06 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - QD2 LEU 104 11.14 +/- 0.74 0.005% * 0.4194% (0.41 10.00 0.02 0.02) = 0.000% T QD1 LEU 63 - QG1 VAL 41 8.12 +/- 0.31 0.031% * 0.0225% (0.02 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - QG2 VAL 18 12.34 +/- 0.60 0.002% * 0.1513% (0.15 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - QD2 LEU 104 12.52 +/- 0.43 0.002% * 0.0780% (0.76 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - QG2 VAL 18 9.49 +/- 0.85 0.014% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QG2 VAL 18 10.07 +/- 0.56 0.009% * 0.0126% (0.12 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QD2 LEU 104 16.07 +/- 1.02 0.001% * 0.0885% (0.87 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QD2 LEU 104 16.16 +/- 0.60 0.000% * 0.0817% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QG2 VAL 18 12.13 +/- 0.45 0.003% * 0.0136% (0.13 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QG1 VAL 41 11.14 +/- 0.57 0.005% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QG1 VAL 41 11.62 +/- 0.55 0.004% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - QG2 VAL 18 11.54 +/- 0.48 0.004% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - QD2 LEU 104 15.93 +/- 0.43 0.001% * 0.0254% (0.25 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - QG1 VAL 41 13.57 +/- 0.49 0.001% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - QG1 VAL 41 13.23 +/- 0.51 0.002% * 0.0014% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1301 (0.73, 0.73, 22.45 ppm): 3 diagonal assignments: * QD2 LEU 104 - QD2 LEU 104 (1.00) kept QG2 VAL 18 - QG2 VAL 18 (0.09) kept QG1 VAL 41 - QG1 VAL 41 (0.01) kept Peak 1302 (4.80, 4.80, 54.18 ppm): 1 diagonal assignment: * HA ASP- 105 - HA ASP- 105 (1.00) kept Peak 1303 (2.23, 4.80, 54.18 ppm): 9 chemical-shift based assignments, quality = 0.946, support = 3.0, residual support = 39.8: * O T HB2 ASP- 105 - HA ASP- 105 2.77 +/- 0.07 99.889% * 99.5527% (0.95 10.00 3.00 39.80) = 100.000% kept HB2 MET 96 - HA ASP- 105 9.22 +/- 0.31 0.076% * 0.0638% (0.61 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA ASP- 105 14.23 +/- 0.47 0.006% * 0.1032% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASP- 105 11.57 +/- 0.77 0.020% * 0.0184% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA ASP- 105 14.18 +/- 0.56 0.006% * 0.0234% (0.22 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA ASP- 105 18.18 +/- 0.46 0.001% * 0.0638% (0.61 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA ASP- 105 22.37 +/- 0.47 0.000% * 0.1050% (1.00 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASP- 105 24.01 +/- 0.73 0.000% * 0.0512% (0.49 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA ASP- 105 20.25 +/- 0.68 0.001% * 0.0184% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1304 (4.80, 2.23, 47.73 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.0, residual support = 39.8: * O T HA ASP- 105 - HB2 ASP- 105 2.77 +/- 0.07 99.999% * 99.7814% (0.95 10.00 3.00 39.80) = 100.000% kept HA LEU 80 - HB2 ASP- 105 24.52 +/- 0.45 0.000% * 0.0763% (0.72 1.00 0.02 0.02) = 0.000% HB THR 23 - HB2 ASP- 105 25.69 +/- 0.45 0.000% * 0.0895% (0.85 1.00 0.02 0.02) = 0.000% HA THR 23 - HB2 ASP- 105 24.12 +/- 0.42 0.000% * 0.0374% (0.36 1.00 0.02 0.02) = 0.000% HA ASP- 78 - HB2 ASP- 105 24.17 +/- 0.24 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1305 (2.23, 2.23, 47.73 ppm): 1 diagonal assignment: * HB2 ASP- 105 - HB2 ASP- 105 (0.89) kept Peak 1306 (5.63, 5.63, 56.31 ppm): 1 diagonal assignment: * HA LYS+ 106 - HA LYS+ 106 (1.00) kept Peak 1307 (1.87, 5.63, 56.31 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 134.2: * O T QB LYS+ 106 - HA LYS+ 106 2.26 +/- 0.15 98.878% * 99.1664% (1.00 10.00 6.31 134.24) = 99.999% kept HB3 ASP- 105 - HA LYS+ 106 4.87 +/- 0.14 1.047% * 0.0860% (0.87 1.00 0.02 20.18) = 0.001% HB ILE 103 - HA LYS+ 106 7.83 +/- 0.37 0.062% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 106 11.77 +/- 0.55 0.006% * 0.0758% (0.76 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 106 12.68 +/- 0.28 0.004% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA LYS+ 106 17.50 +/- 0.56 0.001% * 0.0938% (0.95 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA LYS+ 106 18.75 +/- 1.21 0.000% * 0.0758% (0.76 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LYS+ 106 17.62 +/- 0.90 0.000% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA LYS+ 106 16.79 +/- 0.84 0.001% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA LYS+ 106 19.56 +/- 0.33 0.000% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA LYS+ 106 19.16 +/- 0.59 0.000% * 0.0828% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA LYS+ 106 21.75 +/- 0.54 0.000% * 0.0989% (1.00 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA LYS+ 106 16.20 +/- 0.42 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 1309 (1.56, 5.63, 56.31 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.08, residual support = 134.2: * O T HG2 LYS+ 106 - HA LYS+ 106 3.22 +/- 0.84 99.508% * 98.2431% (1.00 10.00 5.08 134.24) = 100.000% kept HB3 LYS+ 111 - HA LYS+ 106 8.92 +/- 0.37 0.447% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - HA LYS+ 106 19.96 +/- 1.27 0.004% * 0.7508% (0.76 10.00 0.02 0.02) = 0.000% T QG LYS+ 81 - HA LYS+ 106 21.15 +/- 0.48 0.003% * 0.9737% (0.99 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LYS+ 106 13.58 +/- 0.82 0.039% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.08 A, kept. Peak 1310 (1.70, 5.63, 56.31 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.8, residual support = 134.2: * T QD LYS+ 106 - HA LYS+ 106 4.01 +/- 0.25 97.405% * 98.5750% (1.00 10.00 4.80 134.24) = 99.997% kept T QD LYS+ 99 - HA LYS+ 106 11.31 +/- 0.40 0.216% * 0.9836% (1.00 10.00 0.02 0.02) = 0.002% QG1 ILE 56 - HA LYS+ 106 8.37 +/- 0.43 1.284% * 0.0480% (0.49 1.00 0.02 0.02) = 0.001% HD2 LYS+ 111 - HA LYS+ 106 11.99 +/- 0.82 0.174% * 0.0716% (0.73 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 106 12.02 +/- 0.33 0.145% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA LYS+ 106 10.84 +/- 0.61 0.303% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 106 12.71 +/- 0.75 0.114% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA LYS+ 106 11.75 +/- 1.13 0.217% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 106 12.84 +/- 0.26 0.096% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 106 14.51 +/- 0.40 0.046% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.02 A, kept. Peak 1311 (2.98, 5.63, 56.31 ppm): 5 chemical-shift based assignments, quality = 0.958, support = 4.61, residual support = 115.3: * T QE LYS+ 106 - HA LYS+ 106 4.17 +/- 0.59 41.776% * 88.3464% (1.00 10.00 4.80 134.24) = 84.689% kept HB2 PHE 97 - HA LYS+ 106 3.91 +/- 0.42 58.035% * 11.4973% (0.73 1.00 3.58 10.52) = 15.311% kept HB3 PHE 60 - HA LYS+ 106 11.00 +/- 1.08 0.168% * 0.0836% (0.95 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HA LYS+ 106 16.03 +/- 0.61 0.014% * 0.0607% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HA LYS+ 106 18.51 +/- 1.48 0.007% * 0.0120% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 1312 (5.63, 1.87, 37.27 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 6.31, residual support = 134.2: * O T HA LYS+ 106 - QB LYS+ 106 2.26 +/- 0.15 100.000% *100.0000% (1.00 10.00 6.31 134.24) = 100.000% kept Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 1313 (1.87, 1.87, 37.27 ppm): 1 diagonal assignment: * QB LYS+ 106 - QB LYS+ 106 (1.00) kept Peak 1315 (1.56, 1.87, 37.27 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.36, residual support = 134.2: * O T HG2 LYS+ 106 - QB LYS+ 106 2.38 +/- 0.13 99.924% * 98.2431% (1.00 10.00 5.36 134.24) = 100.000% kept HB3 LYS+ 111 - QB LYS+ 106 8.10 +/- 0.33 0.071% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% T QG LYS+ 81 - QB LYS+ 106 18.60 +/- 0.61 0.000% * 0.9737% (0.99 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QB LYS+ 106 18.86 +/- 1.15 0.000% * 0.7508% (0.76 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 106 13.26 +/- 0.78 0.004% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 1316 (1.70, 1.87, 37.27 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.06, residual support = 134.2: * O T QD LYS+ 106 - QB LYS+ 106 2.32 +/- 0.20 99.859% * 97.1433% (1.00 10.00 5.06 134.24) = 99.999% kept T QG1 ILE 56 - QB LYS+ 106 8.32 +/- 0.46 0.056% * 0.4728% (0.49 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QB LYS+ 106 10.62 +/- 0.79 0.014% * 0.7054% (0.73 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - QB LYS+ 106 11.21 +/- 0.46 0.009% * 0.9693% (1.00 10.00 0.02 0.02) = 0.000% HB3 MET 92 - QB LYS+ 106 10.00 +/- 0.34 0.017% * 0.0811% (0.84 1.00 0.02 0.02) = 0.000% T HB2 LEU 123 - QB LYS+ 106 14.85 +/- 0.36 0.002% * 0.4355% (0.45 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - QB LYS+ 106 12.20 +/- 0.75 0.005% * 0.0919% (0.95 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QB LYS+ 106 10.24 +/- 1.06 0.019% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QB LYS+ 106 10.73 +/- 0.60 0.011% * 0.0365% (0.38 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QB LYS+ 106 11.55 +/- 0.39 0.007% * 0.0399% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 1317 (2.98, 1.87, 37.27 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.06, residual support = 134.2: * T QE LYS+ 106 - QB LYS+ 106 2.44 +/- 0.57 97.023% * 99.1051% (1.00 10.00 5.06 134.24) = 99.978% kept T HB2 PHE 97 - QB LYS+ 106 5.00 +/- 0.33 2.944% * 0.7197% (0.73 10.00 0.02 10.52) = 0.022% HB3 PHE 60 - QB LYS+ 106 11.42 +/- 1.07 0.025% * 0.0937% (0.95 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QB LYS+ 106 14.72 +/- 0.81 0.005% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QB LYS+ 106 16.99 +/- 1.50 0.002% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1324 (5.63, 1.56, 25.37 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.08, residual support = 134.2: * O T HA LYS+ 106 - HG2 LYS+ 106 3.22 +/- 0.84 99.994% * 99.1803% (1.00 10.00 5.08 134.24) = 100.000% kept T HA LYS+ 106 - HG2 LYS+ 33 19.96 +/- 1.27 0.004% * 0.6015% (0.61 10.00 0.02 0.02) = 0.000% T HA LYS+ 106 - QG LYS+ 81 21.15 +/- 0.48 0.003% * 0.2182% (0.22 10.00 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 1325 (1.87, 1.56, 25.37 ppm): 39 chemical-shift based assignments, quality = 0.685, support = 5.44, residual support = 136.6: * O T QB LYS+ 106 - HG2 LYS+ 106 2.38 +/- 0.13 21.554% * 54.3218% (1.00 10.00 5.36 134.24) = 43.401% kept O T QB LYS+ 33 - HG2 LYS+ 33 2.24 +/- 0.08 30.931% * 31.1646% (0.57 10.00 5.67 157.13) = 35.731% kept O T QB LYS+ 81 - QG LYS+ 81 2.08 +/- 0.02 47.205% * 11.9258% (0.22 10.00 5.24 106.47) = 20.867% kept HB3 ASP- 105 - HG2 LYS+ 106 6.19 +/- 0.47 0.077% * 0.0471% (0.87 1.00 0.02 20.18) = 0.000% HB ILE 103 - HG2 LYS+ 106 6.23 +/- 0.57 0.077% * 0.0435% (0.80 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 33 5.70 +/- 0.71 0.142% * 0.0135% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 33 11.25 +/- 1.75 0.004% * 0.0200% (0.37 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG2 LYS+ 106 18.28 +/- 1.60 0.000% * 0.5139% (0.95 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG LYS+ 81 9.69 +/- 0.70 0.005% * 0.0117% (0.22 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HG2 LYS+ 33 18.86 +/- 1.15 0.000% * 0.3294% (0.61 10.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 106 13.95 +/- 0.91 0.001% * 0.0415% (0.76 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 106 22.21 +/- 1.51 0.000% * 0.5420% (1.00 10.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 33 21.91 +/- 0.81 0.000% * 0.3287% (0.61 10.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 106 13.26 +/- 0.70 0.001% * 0.0151% (0.28 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - QG LYS+ 81 18.60 +/- 0.61 0.000% * 0.1195% (0.22 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 33 15.82 +/- 1.56 0.000% * 0.0252% (0.46 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - QG LYS+ 81 20.23 +/- 0.80 0.000% * 0.1131% (0.21 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 106 18.16 +/- 0.89 0.000% * 0.0329% (0.61 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 106 17.74 +/- 1.76 0.000% * 0.0223% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 106 20.07 +/- 0.90 0.000% * 0.0532% (0.98 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QG LYS+ 81 13.62 +/- 1.78 0.001% * 0.0033% (0.06 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 106 20.81 +/- 1.91 0.000% * 0.0415% (0.76 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 33 19.23 +/- 1.42 0.000% * 0.0264% (0.49 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG LYS+ 81 16.74 +/- 1.34 0.000% * 0.0100% (0.18 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 106 21.33 +/- 1.11 0.000% * 0.0454% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 33 20.29 +/- 1.43 0.000% * 0.0286% (0.53 1.00 0.02 0.02) = 0.000% HB ILE 56 - QG LYS+ 81 18.10 +/- 0.69 0.000% * 0.0091% (0.17 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 106 18.88 +/- 0.96 0.000% * 0.0084% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG LYS+ 81 17.67 +/- 0.86 0.000% * 0.0049% (0.09 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 33 25.01 +/- 1.19 0.000% * 0.0252% (0.46 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 33 27.63 +/- 1.51 0.000% * 0.0275% (0.51 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 33 29.07 +/- 0.66 0.000% * 0.0323% (0.59 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG LYS+ 81 24.13 +/- 0.97 0.000% * 0.0096% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG LYS+ 81 25.07 +/- 0.46 0.000% * 0.0104% (0.19 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 33 26.02 +/- 2.12 0.000% * 0.0092% (0.17 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 33 24.84 +/- 1.30 0.000% * 0.0051% (0.09 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG LYS+ 81 28.40 +/- 1.48 0.000% * 0.0072% (0.13 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG LYS+ 81 29.29 +/- 0.46 0.000% * 0.0091% (0.17 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG LYS+ 81 22.61 +/- 0.69 0.000% * 0.0018% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 1327 (1.56, 1.56, 25.37 ppm): 3 diagonal assignments: * HG2 LYS+ 106 - HG2 LYS+ 106 (1.00) kept HG2 LYS+ 33 - HG2 LYS+ 33 (0.46) kept QG LYS+ 81 - QG LYS+ 81 (0.22) kept Peak 1328 (1.70, 1.56, 25.37 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 4.15, residual support = 134.2: * O T QD LYS+ 106 - HG2 LYS+ 106 2.34 +/- 0.11 99.913% * 96.6493% (1.00 10.00 4.15 134.24) = 100.000% kept T QD LYS+ 99 - HG2 LYS+ 106 11.87 +/- 0.53 0.006% * 0.9643% (1.00 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 33 14.58 +/- 1.43 0.002% * 0.5849% (0.61 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 33 10.53 +/- 0.93 0.014% * 0.0554% (0.57 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - HG2 LYS+ 106 10.45 +/- 0.78 0.015% * 0.0470% (0.49 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HG2 LYS+ 106 10.52 +/- 1.10 0.018% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HG2 LYS+ 106 13.03 +/- 1.25 0.005% * 0.0702% (0.73 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 106 12.73 +/- 0.57 0.004% * 0.0807% (0.84 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG2 LYS+ 106 11.28 +/- 0.64 0.009% * 0.0363% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 106 14.05 +/- 1.75 0.003% * 0.0914% (0.95 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - HG2 LYS+ 33 19.38 +/- 1.81 0.000% * 0.5862% (0.61 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 106 14.44 +/- 0.59 0.002% * 0.0397% (0.41 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QG LYS+ 81 19.32 +/- 1.41 0.000% * 0.2127% (0.22 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 106 16.46 +/- 0.94 0.001% * 0.0433% (0.45 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QG LYS+ 81 14.49 +/- 1.13 0.002% * 0.0178% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG2 LYS+ 33 15.49 +/- 1.59 0.002% * 0.0220% (0.23 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QG LYS+ 81 15.03 +/- 0.66 0.002% * 0.0201% (0.21 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - QG LYS+ 81 25.89 +/- 0.44 0.000% * 0.2122% (0.22 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - QG LYS+ 81 15.62 +/- 1.21 0.001% * 0.0087% (0.09 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HG2 LYS+ 33 17.38 +/- 1.33 0.001% * 0.0146% (0.15 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QG LYS+ 81 16.64 +/- 0.63 0.001% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - HG2 LYS+ 33 20.78 +/- 1.07 0.000% * 0.0285% (0.30 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 33 26.14 +/- 1.28 0.000% * 0.0490% (0.51 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 33 23.93 +/- 1.82 0.000% * 0.0263% (0.27 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QG LYS+ 81 24.56 +/- 1.10 0.000% * 0.0154% (0.16 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 33 26.17 +/- 0.91 0.000% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HG2 LYS+ 33 30.67 +/- 1.22 0.000% * 0.0426% (0.44 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QG LYS+ 81 25.19 +/- 1.01 0.000% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QG LYS+ 81 27.06 +/- 0.74 0.000% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QG LYS+ 81 30.86 +/- 0.46 0.000% * 0.0095% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 1329 (2.98, 1.56, 25.37 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 4.15, residual support = 134.2: * O T QE LYS+ 106 - HG2 LYS+ 106 2.62 +/- 0.34 96.340% * 98.7341% (1.00 10.00 4.15 134.24) = 99.997% kept HB2 PHE 97 - HG2 LYS+ 106 5.30 +/- 1.10 3.457% * 0.0717% (0.73 1.00 0.02 10.52) = 0.003% HB3 TRP 27 - HG2 LYS+ 33 10.57 +/- 0.68 0.030% * 0.0411% (0.42 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG2 LYS+ 33 8.38 +/- 0.71 0.145% * 0.0081% (0.08 1.00 0.02 0.54) = 0.000% HB3 PHE 60 - HG2 LYS+ 106 13.58 +/- 1.67 0.009% * 0.0934% (0.95 1.00 0.02 0.02) = 0.000% T QE LYS+ 106 - HG2 LYS+ 33 19.64 +/- 2.10 0.001% * 0.5988% (0.61 10.00 0.02 0.02) = 0.000% T QE LYS+ 106 - QG LYS+ 81 19.04 +/- 1.90 0.001% * 0.2172% (0.22 10.00 0.02 0.02) = 0.000% HB3 TRP 27 - HG2 LYS+ 106 16.83 +/- 1.85 0.002% * 0.0678% (0.69 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QG LYS+ 81 13.31 +/- 0.64 0.009% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HG2 LYS+ 33 18.07 +/- 1.52 0.002% * 0.0566% (0.57 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HG2 LYS+ 33 17.69 +/- 1.36 0.002% * 0.0435% (0.44 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - QG LYS+ 81 17.93 +/- 0.54 0.001% * 0.0206% (0.21 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG2 LYS+ 106 18.53 +/- 1.56 0.001% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - QG LYS+ 81 23.00 +/- 0.48 0.000% * 0.0158% (0.16 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QG LYS+ 81 24.30 +/- 1.14 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1330 (5.63, 1.70, 30.09 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 4.8, residual support = 134.2: * T HA LYS+ 106 - QD LYS+ 106 4.01 +/- 0.25 99.778% * 99.1942% (0.99 10.00 4.80 134.24) = 99.998% kept T HA LYS+ 106 - QD LYS+ 99 11.31 +/- 0.40 0.222% * 0.8058% (0.81 10.00 0.02 0.02) = 0.002% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 1331 (1.87, 1.70, 30.09 ppm): 26 chemical-shift based assignments, quality = 0.991, support = 5.06, residual support = 134.2: * O T QB LYS+ 106 - QD LYS+ 106 2.32 +/- 0.20 98.387% * 96.5416% (0.99 10.00 5.06 134.24) = 99.999% kept HB ILE 103 - QD LYS+ 106 5.53 +/- 0.97 1.026% * 0.0773% (0.79 1.00 0.02 0.02) = 0.001% HB3 ASP- 105 - QD LYS+ 106 6.65 +/- 0.62 0.335% * 0.0837% (0.86 1.00 0.02 20.18) = 0.000% T QB LYS+ 106 - QD LYS+ 99 11.21 +/- 0.46 0.009% * 0.7842% (0.81 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD LYS+ 99 7.41 +/- 0.74 0.116% * 0.0476% (0.49 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 99 8.08 +/- 0.48 0.065% * 0.0680% (0.70 1.00 0.02 0.02) = 0.000% T HB ILE 56 - QD LYS+ 106 12.95 +/- 0.94 0.004% * 0.7378% (0.76 10.00 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 99 9.64 +/- 0.16 0.021% * 0.0628% (0.64 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 99 11.10 +/- 1.72 0.018% * 0.0599% (0.62 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 99 12.43 +/- 0.68 0.005% * 0.0742% (0.76 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 106 11.67 +/- 0.92 0.007% * 0.0268% (0.28 1.00 0.02 0.02) = 0.000% T HB ILE 56 - QD LYS+ 99 19.78 +/- 0.41 0.000% * 0.5993% (0.62 10.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 106 16.94 +/- 1.43 0.001% * 0.0913% (0.94 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 106 17.51 +/- 1.07 0.001% * 0.0946% (0.97 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 99 15.11 +/- 0.80 0.002% * 0.0322% (0.33 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD LYS+ 106 16.87 +/- 0.79 0.001% * 0.0586% (0.60 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 106 16.38 +/- 1.47 0.001% * 0.0397% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 106 19.66 +/- 1.55 0.000% * 0.0963% (0.99 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 106 19.78 +/- 1.32 0.000% * 0.0738% (0.76 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 106 19.56 +/- 0.86 0.000% * 0.0806% (0.83 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 106 17.79 +/- 0.74 0.001% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 99 26.07 +/- 0.46 0.000% * 0.0782% (0.80 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 99 25.35 +/- 0.51 0.000% * 0.0655% (0.67 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 99 19.85 +/- 0.63 0.000% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 99 22.19 +/- 0.42 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 99 27.82 +/- 0.43 0.000% * 0.0769% (0.79 1.00 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.00 A, kept. Peak 1333 (1.56, 1.70, 30.09 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 4.15, residual support = 134.2: * O T HG2 LYS+ 106 - QD LYS+ 106 2.34 +/- 0.11 99.954% * 96.1045% (0.99 10.00 4.15 134.24) = 100.000% kept T HG2 LYS+ 106 - QD LYS+ 99 11.87 +/- 0.53 0.006% * 0.7807% (0.81 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QD LYS+ 99 14.58 +/- 1.43 0.002% * 0.5966% (0.62 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 106 9.43 +/- 1.25 0.034% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% T QG LYS+ 81 - QD LYS+ 106 19.32 +/- 1.41 0.000% * 0.9525% (0.98 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QD LYS+ 106 19.38 +/- 1.81 0.000% * 0.7345% (0.76 10.00 0.02 0.02) = 0.000% T QG LYS+ 81 - QD LYS+ 99 25.89 +/- 0.44 0.000% * 0.7738% (0.80 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD LYS+ 106 14.77 +/- 1.15 0.002% * 0.0168% (0.17 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD LYS+ 99 18.24 +/- 0.94 0.000% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 99 17.86 +/- 0.55 0.001% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.02 A, kept. Peak 1334 (1.70, 1.70, 30.09 ppm): 2 diagonal assignments: * QD LYS+ 106 - QD LYS+ 106 (1.00) kept QD LYS+ 99 - QD LYS+ 99 (0.80) kept Peak 1335 (2.98, 1.70, 30.09 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.0, residual support = 134.2: * O T QE LYS+ 106 - QD LYS+ 106 2.09 +/- 0.02 99.750% * 98.7514% (0.99 10.00 3.00 134.24) = 100.000% kept HB2 PHE 97 - QD LYS+ 106 6.01 +/- 0.44 0.197% * 0.0717% (0.72 1.00 0.02 10.52) = 0.000% T QE LYS+ 106 - QD LYS+ 99 11.90 +/- 0.84 0.003% * 0.8022% (0.81 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - QD LYS+ 99 7.82 +/- 0.59 0.042% * 0.0583% (0.58 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - QD LYS+ 106 13.09 +/- 1.41 0.002% * 0.0934% (0.94 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 106 15.33 +/- 1.61 0.001% * 0.0678% (0.68 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - QD LYS+ 99 15.70 +/- 0.55 0.001% * 0.0759% (0.76 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 99 12.38 +/- 1.42 0.003% * 0.0109% (0.11 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 99 17.61 +/- 0.47 0.000% * 0.0551% (0.55 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 106 16.90 +/- 1.31 0.000% * 0.0134% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 1336 (5.63, 2.98, 42.19 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.8, residual support = 134.2: * T HA LYS+ 106 - QE LYS+ 106 4.17 +/- 0.59 100.000% *100.0000% (1.00 10.00 4.80 134.24) = 100.000% kept Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 1337 (1.87, 2.98, 42.19 ppm): 13 chemical-shift based assignments, quality = 0.997, support = 5.03, residual support = 131.8: * T QB LYS+ 106 - QE LYS+ 106 2.44 +/- 0.57 93.113% * 53.3343% (1.00 10.00 5.06 134.24) = 97.847% kept T HB3 ASP- 105 - QE LYS+ 106 6.97 +/- 1.09 2.357% * 46.2637% (0.87 10.00 3.43 20.18) = 2.149% kept HB ILE 103 - QE LYS+ 106 6.23 +/- 1.26 4.501% * 0.0427% (0.80 1.00 0.02 0.02) = 0.004% HB ILE 56 - QE LYS+ 106 12.59 +/- 1.39 0.008% * 0.0408% (0.76 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QE LYS+ 106 11.19 +/- 1.55 0.012% * 0.0148% (0.28 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QE LYS+ 106 17.21 +/- 1.54 0.001% * 0.0505% (0.95 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QE LYS+ 106 17.41 +/- 1.06 0.002% * 0.0323% (0.61 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QE LYS+ 106 17.09 +/- 1.73 0.001% * 0.0523% (0.98 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QE LYS+ 106 16.57 +/- 1.76 0.002% * 0.0219% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QE LYS+ 106 19.42 +/- 1.97 0.001% * 0.0532% (1.00 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QE LYS+ 106 19.16 +/- 1.49 0.001% * 0.0445% (0.84 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QE LYS+ 106 20.05 +/- 1.33 0.001% * 0.0408% (0.76 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QE LYS+ 106 17.55 +/- 1.11 0.001% * 0.0082% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.01 A, kept. Peak 1339 (1.56, 2.98, 42.19 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.15, residual support = 134.2: * O T HG2 LYS+ 106 - QE LYS+ 106 2.62 +/- 0.34 99.888% * 98.2431% (1.00 10.00 4.15 134.24) = 100.000% kept HB3 LYS+ 111 - QE LYS+ 106 9.12 +/- 1.21 0.105% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% T QG LYS+ 81 - QE LYS+ 106 19.04 +/- 1.90 0.001% * 0.9737% (0.99 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QE LYS+ 106 19.64 +/- 2.10 0.001% * 0.7508% (0.76 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 106 14.52 +/- 1.70 0.005% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.02 A, kept. Peak 1340 (1.70, 2.98, 42.19 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.0, residual support = 134.2: * O T QD LYS+ 106 - QE LYS+ 106 2.09 +/- 0.02 99.938% * 98.5861% (0.99 10.00 3.00 134.24) = 100.000% kept T QD LYS+ 99 - QE LYS+ 106 11.90 +/- 0.84 0.003% * 0.9925% (1.00 10.00 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 106 9.59 +/- 1.14 0.014% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 106 10.77 +/- 1.44 0.007% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QE LYS+ 106 10.02 +/- 1.56 0.021% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QE LYS+ 106 11.38 +/- 1.55 0.006% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 106 13.17 +/- 2.05 0.003% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QE LYS+ 106 11.48 +/- 0.98 0.004% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 106 12.62 +/- 1.37 0.003% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 106 15.94 +/- 1.03 0.001% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 1341 (2.98, 2.98, 42.19 ppm): 1 diagonal assignment: * QE LYS+ 106 - QE LYS+ 106 (1.00) kept Peak 1342 (4.48, 4.48, 62.32 ppm): 1 diagonal assignment: * HA VAL 107 - HA VAL 107 (1.00) kept Peak 1343 (2.40, 4.48, 62.32 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 3.31, residual support = 55.0: * O T HB VAL 107 - HA VAL 107 3.01 +/- 0.01 99.776% * 99.6302% (0.73 10.00 3.31 55.05) = 100.000% kept QE LYS+ 112 - HA VAL 107 9.63 +/- 0.76 0.109% * 0.0423% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA VAL 107 9.74 +/- 0.23 0.088% * 0.0186% (0.14 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA VAL 107 12.17 +/- 0.21 0.023% * 0.0423% (0.31 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HA VAL 107 19.05 +/- 0.89 0.002% * 0.1049% (0.76 1.00 0.02 0.02) = 0.000% QG GLN 32 - HA VAL 107 22.37 +/- 1.00 0.001% * 0.1345% (0.98 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HA VAL 107 18.74 +/- 0.56 0.002% * 0.0272% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 1344 (4.48, 2.40, 36.05 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 3.31, residual support = 55.0: * O T HA VAL 107 - HB VAL 107 3.01 +/- 0.01 98.716% * 99.7511% (0.73 10.00 3.31 55.05) = 100.000% kept HA ALA 110 - HB VAL 107 6.32 +/- 0.38 1.256% * 0.0308% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB VAL 107 14.57 +/- 0.32 0.008% * 0.0963% (0.70 1.00 0.02 0.02) = 0.000% HA PRO 52 - HB VAL 107 12.98 +/- 0.35 0.015% * 0.0197% (0.14 1.00 0.02 0.02) = 0.000% HA TRP 27 - HB VAL 107 18.15 +/- 0.57 0.002% * 0.0799% (0.58 1.00 0.02 0.02) = 0.000% HA GLN 90 - HB VAL 107 17.61 +/- 0.89 0.003% * 0.0222% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1345 (2.40, 2.40, 36.05 ppm): 1 diagonal assignment: * HB VAL 107 - HB VAL 107 (0.53) kept Peak 1346 (4.56, 4.56, 62.51 ppm): 1 diagonal assignment: * HA VAL 108 - HA VAL 108 (1.00) kept Peak 1347 (2.05, 4.56, 62.51 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 60.3: * O T HB VAL 108 - HA VAL 108 2.67 +/- 0.37 99.293% * 99.4465% (1.00 10.00 3.30 60.33) = 99.999% kept HB2 PRO 93 - HA VAL 108 6.48 +/- 0.51 0.691% * 0.0796% (0.80 1.00 0.02 0.02) = 0.001% HB ILE 119 - HA VAL 108 13.13 +/- 0.50 0.009% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA VAL 108 14.56 +/- 0.63 0.005% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA VAL 108 20.29 +/- 0.95 0.001% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA VAL 108 22.15 +/- 0.31 0.000% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA VAL 108 21.47 +/- 0.97 0.000% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA VAL 108 22.97 +/- 0.48 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HA VAL 108 35.35 +/- 2.50 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 1348 (0.89, 4.56, 62.51 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 60.3: * O T QG1 VAL 108 - HA VAL 108 2.57 +/- 0.06 99.976% * 99.8607% (1.00 10.00 3.97 60.33) = 100.000% kept HB3 LEU 63 - HA VAL 108 12.62 +/- 0.33 0.007% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% QD1 LEU 40 - HA VAL 108 12.71 +/- 0.36 0.007% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HA VAL 108 12.69 +/- 0.68 0.007% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 67 - HA VAL 108 15.73 +/- 1.06 0.002% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 1349 (1.03, 4.56, 62.51 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 60.3: * O T QG2 VAL 108 - HA VAL 108 2.62 +/- 0.48 99.913% * 99.7938% (1.00 10.00 3.30 60.33) = 100.000% kept QD1 ILE 119 - HA VAL 108 10.20 +/- 0.38 0.048% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HA VAL 108 11.01 +/- 0.81 0.031% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HA VAL 108 13.50 +/- 0.15 0.008% * 0.0963% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.14 A, kept. Peak 1350 (4.56, 2.05, 32.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 60.3: * O T HA VAL 108 - HB VAL 108 2.67 +/- 0.37 98.460% * 99.8175% (1.00 10.00 3.30 60.33) = 100.000% kept HA1 GLY 109 - HB VAL 108 5.63 +/- 0.15 1.529% * 0.0308% (0.31 1.00 0.02 7.59) = 0.000% HA ALA 47 - HB VAL 108 14.18 +/- 0.97 0.005% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% HA CYS 50 - HB VAL 108 14.14 +/- 0.95 0.005% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HA TRP 49 - HB VAL 108 18.66 +/- 0.93 0.001% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 1351 (2.05, 2.05, 32.95 ppm): 1 diagonal assignment: * HB VAL 108 - HB VAL 108 (1.00) kept Peak 1352 (0.89, 2.05, 32.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 60.3: * O T QG1 VAL 108 - HB VAL 108 2.12 +/- 0.01 99.995% * 99.8607% (1.00 10.00 3.44 60.33) = 100.000% kept HB3 LEU 63 - HB VAL 108 13.92 +/- 0.49 0.001% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% QD1 LEU 40 - HB VAL 108 12.97 +/- 0.52 0.002% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HB VAL 108 13.96 +/- 1.01 0.001% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 67 - HB VAL 108 16.49 +/- 1.28 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 1353 (1.03, 2.05, 32.95 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 60.3: * O T QG2 VAL 108 - HB VAL 108 2.13 +/- 0.01 99.992% * 99.1471% (1.00 10.00 3.00 60.33) = 100.000% kept T QD1 ILE 119 - HB VAL 108 11.69 +/- 0.37 0.004% * 0.7200% (0.73 10.00 0.02 0.02) = 0.000% HB2 LEU 104 - HB VAL 108 12.98 +/- 0.11 0.002% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB VAL 108 13.13 +/- 0.82 0.002% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 1354 (4.56, 0.89, 21.81 ppm): 5 chemical-shift based assignments, quality = 0.993, support = 3.96, residual support = 59.8: * O T HA VAL 108 - QG1 VAL 108 2.57 +/- 0.06 81.662% * 95.2155% (1.00 10.00 3.97 60.33) = 98.919% kept HA1 GLY 109 - QG1 VAL 108 3.30 +/- 0.05 18.306% * 4.6399% (0.31 1.00 3.16 7.59) = 1.081% kept HA ALA 47 - QG1 VAL 108 11.01 +/- 0.43 0.013% * 0.0933% (0.98 1.00 0.02 0.02) = 0.000% HA CYS 50 - QG1 VAL 108 10.81 +/- 0.71 0.016% * 0.0325% (0.34 1.00 0.02 0.02) = 0.000% HA TRP 49 - QG1 VAL 108 14.52 +/- 0.61 0.003% * 0.0188% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 1355 (2.05, 0.89, 21.81 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 60.3: * O T HB VAL 108 - QG1 VAL 108 2.12 +/- 0.01 99.891% * 99.4465% (1.00 10.00 3.44 60.33) = 100.000% kept HB2 PRO 93 - QG1 VAL 108 6.75 +/- 0.43 0.105% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB ILE 119 - QG1 VAL 108 13.31 +/- 0.43 0.002% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - QG1 VAL 108 13.73 +/- 0.58 0.001% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QG1 VAL 108 18.37 +/- 0.96 0.000% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QG1 VAL 108 19.50 +/- 0.32 0.000% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG1 VAL 108 19.25 +/- 0.85 0.000% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG1 VAL 108 21.58 +/- 0.37 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG2 MET 11 - QG1 VAL 108 31.50 +/- 2.17 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 1356 (0.89, 0.89, 21.81 ppm): 1 diagonal assignment: * QG1 VAL 108 - QG1 VAL 108 (1.00) kept Peak 1357 (1.03, 0.89, 21.81 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 60.3: * O T QG2 VAL 108 - QG1 VAL 108 2.06 +/- 0.07 99.988% * 99.7938% (1.00 10.00 3.44 60.33) = 100.000% kept QD1 ILE 119 - QG1 VAL 108 10.64 +/- 0.30 0.005% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG1 VAL 108 10.89 +/- 0.68 0.005% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - QG1 VAL 108 12.65 +/- 0.10 0.002% * 0.0963% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 1358 (4.56, 1.03, 20.80 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 60.3: * O T HA VAL 108 - QG2 VAL 108 2.62 +/- 0.48 97.577% * 99.8175% (1.00 10.00 3.30 60.33) = 99.999% kept HA1 GLY 109 - QG2 VAL 108 5.33 +/- 0.18 2.396% * 0.0308% (0.31 1.00 0.02 7.59) = 0.001% HA ALA 47 - QG2 VAL 108 11.93 +/- 1.02 0.012% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% HA CYS 50 - QG2 VAL 108 12.08 +/- 0.92 0.012% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HA TRP 49 - QG2 VAL 108 15.83 +/- 0.87 0.002% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.05 A, kept. Peak 1359 (2.05, 1.03, 20.80 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 60.3: * O T HB VAL 108 - QG2 VAL 108 2.13 +/- 0.01 99.935% * 98.6316% (1.00 10.00 3.00 60.33) = 100.000% kept HB2 PRO 93 - QG2 VAL 108 7.60 +/- 0.81 0.060% * 0.0790% (0.80 1.00 0.02 0.02) = 0.000% T HB ILE 119 - QG2 VAL 108 11.99 +/- 0.49 0.003% * 0.9105% (0.92 10.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - QG2 VAL 108 14.54 +/- 0.57 0.001% * 0.0978% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QG2 VAL 108 16.84 +/- 1.41 0.000% * 0.0910% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QG2 VAL 108 17.24 +/- 0.46 0.000% * 0.0856% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG2 VAL 108 17.88 +/- 1.34 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG2 VAL 108 19.79 +/- 0.61 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HG2 MET 11 - QG2 VAL 108 29.83 +/- 2.35 0.000% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 1360 (0.89, 1.03, 20.80 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 60.3: * O T QG1 VAL 108 - QG2 VAL 108 2.06 +/- 0.07 99.985% * 99.8607% (1.00 10.00 3.44 60.33) = 100.000% kept HB3 LEU 63 - QG2 VAL 108 11.29 +/- 0.57 0.004% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% QD1 LEU 40 - QG2 VAL 108 10.41 +/- 0.45 0.006% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QG2 VAL 108 11.41 +/- 1.04 0.004% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 67 - QG2 VAL 108 13.39 +/- 0.98 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.00 A, kept. Peak 1361 (1.03, 1.03, 20.80 ppm): 1 diagonal assignment: * QG2 VAL 108 - QG2 VAL 108 (1.00) kept Peak 1362 (4.58, 4.58, 43.34 ppm): 1 diagonal assignment: * HA1 GLY 109 - HA1 GLY 109 (1.00) kept Peak 1363 (3.67, 4.58, 43.34 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 9.44: * O T HA2 GLY 109 - HA1 GLY 109 1.75 +/- 0.00 99.999% * 98.9563% (1.00 10.00 2.00 9.44) = 100.000% kept T HB2 TRP 49 - HA1 GLY 109 14.51 +/- 0.94 0.000% * 0.7924% (0.80 10.00 0.02 0.02) = 0.000% HA THR 118 - HA1 GLY 109 14.14 +/- 0.41 0.000% * 0.0858% (0.87 1.00 0.02 0.02) = 0.000% HA ALA 84 - HA1 GLY 109 15.85 +/- 0.94 0.000% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% HA ILE 119 - HA1 GLY 109 15.67 +/- 0.41 0.000% * 0.0719% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 1364 (4.58, 3.67, 43.34 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 9.44: * O T HA1 GLY 109 - HA2 GLY 109 1.75 +/- 0.00 99.628% * 97.8789% (1.00 10.00 2.00 9.44) = 100.000% kept HA VAL 108 - HA2 GLY 109 4.45 +/- 0.02 0.370% * 0.0302% (0.31 1.00 0.02 7.59) = 0.000% T HA CYS 50 - HA2 GLY 109 12.24 +/- 1.54 0.001% * 0.9766% (1.00 10.00 0.02 0.02) = 0.000% T HA TRP 49 - HA2 GLY 109 16.73 +/- 1.46 0.000% * 0.9446% (0.97 10.00 0.02 0.02) = 0.000% HA ALA 47 - HA2 GLY 109 13.98 +/- 0.96 0.000% * 0.0402% (0.41 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - HA2 GLY 109 20.67 +/- 0.37 0.000% * 0.0476% (0.49 1.00 0.02 0.02) = 0.000% HA CYS 21 - HA2 GLY 109 23.04 +/- 0.79 0.000% * 0.0818% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 1365 (3.67, 3.67, 43.34 ppm): 1 diagonal assignment: * HA2 GLY 109 - HA2 GLY 109 (1.00) kept Peak 1366 (4.46, 4.46, 51.13 ppm): 1 diagonal assignment: * HA ALA 110 - HA ALA 110 (1.00) kept Peak 1367 (1.42, 4.46, 51.13 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 1.31, residual support = 9.58: * O T QB ALA 110 - HA ALA 110 2.12 +/- 0.01 99.988% * 97.7122% (1.00 10.00 1.31 9.58) = 100.000% kept T QB ALA 61 - HA ALA 110 10.54 +/- 0.35 0.007% * 1.3807% (0.92 10.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 110 13.98 +/- 0.84 0.001% * 0.0787% (0.53 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HA ALA 110 14.28 +/- 0.69 0.001% * 0.0907% (0.61 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA ALA 110 15.07 +/- 0.72 0.001% * 0.0728% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA ALA 110 17.91 +/- 0.96 0.000% * 0.1198% (0.80 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 110 18.20 +/- 0.89 0.000% * 0.1027% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA ALA 110 20.31 +/- 1.36 0.000% * 0.1492% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 73 - HA ALA 110 17.40 +/- 0.61 0.000% * 0.0615% (0.41 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA ALA 110 16.21 +/- 0.33 0.001% * 0.0373% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA ALA 110 21.00 +/- 0.72 0.000% * 0.1482% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ALA 110 22.97 +/- 1.44 0.000% * 0.0462% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 1368 (4.46, 1.42, 18.06 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 1.31, residual support = 9.58: * O T HA ALA 110 - QB ALA 110 2.12 +/- 0.01 99.560% * 98.1992% (1.00 10.00 1.31 9.58) = 99.999% kept HA PHE 55 - QB ALA 110 5.97 +/- 0.71 0.299% * 0.1304% (0.87 1.00 0.02 0.31) = 0.000% T HA ALA 110 - QB ALA 61 10.54 +/- 0.35 0.007% * 1.1123% (0.74 10.00 0.02 0.02) = 0.000% HA PHE 55 - QB ALA 61 7.94 +/- 0.33 0.038% * 0.0965% (0.64 1.00 0.02 0.02) = 0.000% HA VAL 107 - QB ALA 110 7.42 +/- 0.17 0.056% * 0.0464% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 91 - QB ALA 110 8.53 +/- 0.58 0.026% * 0.0297% (0.20 1.00 0.02 0.02) = 0.000% HA GLN 90 - QB ALA 110 11.37 +/- 0.50 0.004% * 0.1473% (0.98 1.00 0.02 0.02) = 0.000% HA VAL 42 - QB ALA 61 11.27 +/- 0.33 0.005% * 0.0309% (0.21 1.00 0.02 0.02) = 0.000% HA VAL 107 - QB ALA 61 12.58 +/- 0.32 0.002% * 0.0343% (0.23 1.00 0.02 0.02) = 0.000% HA VAL 42 - QB ALA 110 13.25 +/- 0.42 0.002% * 0.0418% (0.28 1.00 0.02 0.02) = 0.000% HA GLN 90 - QB ALA 61 17.31 +/- 0.54 0.000% * 0.1090% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 91 - QB ALA 61 15.65 +/- 2.04 0.001% * 0.0220% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 1369 (1.42, 1.42, 18.06 ppm): 2 diagonal assignments: * QB ALA 110 - QB ALA 110 (1.00) kept QB ALA 61 - QB ALA 61 (0.68) kept Peak 1370 (4.53, 4.53, 54.74 ppm): 1 diagonal assignment: * HA LYS+ 111 - HA LYS+ 111 (1.00) kept Peak 1371 (2.02, 4.53, 54.74 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 7.98, residual support = 315.0: * O T HB2 LYS+ 111 - HA LYS+ 111 2.65 +/- 0.07 95.474% * 98.9314% (1.00 10.00 7.98 315.03) = 99.997% kept QB GLU- 114 - HA LYS+ 111 4.45 +/- 0.23 4.510% * 0.0560% (0.57 1.00 0.02 1.84) = 0.003% HB ILE 119 - HA LYS+ 111 11.55 +/- 0.44 0.015% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HA LYS+ 111 27.40 +/- 1.01 0.000% * 0.4816% (0.49 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA LYS+ 111 23.47 +/- 0.97 0.000% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA LYS+ 111 24.77 +/- 0.78 0.000% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA LYS+ 111 24.87 +/- 0.51 0.000% * 0.0858% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA LYS+ 111 23.47 +/- 0.73 0.000% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA LYS+ 111 24.41 +/- 0.57 0.000% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LYS+ 111 30.94 +/- 0.68 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA LYS+ 111 26.11 +/- 0.90 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA LYS+ 111 27.19 +/- 0.59 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 1372 (1.33, 4.53, 54.74 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 315.0: * O T HG2 LYS+ 111 - HA LYS+ 111 3.55 +/- 0.03 98.692% * 99.2615% (1.00 10.00 7.31 315.03) = 100.000% kept HB3 PRO 93 - HA LYS+ 111 7.82 +/- 1.01 1.167% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 111 12.80 +/- 0.90 0.050% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA LYS+ 111 14.18 +/- 0.54 0.025% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 111 16.14 +/- 0.68 0.012% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA LYS+ 111 13.21 +/- 0.33 0.037% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA LYS+ 111 18.48 +/- 0.51 0.005% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 111 19.15 +/- 0.96 0.004% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 111 18.34 +/- 0.39 0.005% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA LYS+ 111 23.65 +/- 1.03 0.001% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA LYS+ 111 23.77 +/- 0.52 0.001% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA LYS+ 111 26.83 +/- 0.82 0.001% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA LYS+ 111 29.82 +/- 1.23 0.000% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.10 A, kept. Peak 1373 (1.22, 4.53, 54.74 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 315.0: * O T HG3 LYS+ 111 - HA LYS+ 111 2.29 +/- 0.06 98.611% * 99.3524% (1.00 10.00 7.31 315.03) = 99.999% kept HD2 LYS+ 112 - HA LYS+ 111 6.56 +/- 1.63 1.388% * 0.0373% (0.38 1.00 0.02 26.79) = 0.001% T HG2 LYS+ 74 - HA LYS+ 111 17.34 +/- 0.68 0.001% * 0.3729% (0.38 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HA LYS+ 111 19.91 +/- 0.89 0.000% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA LYS+ 111 23.11 +/- 0.46 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA LYS+ 111 24.31 +/- 0.59 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA LYS+ 111 25.50 +/- 0.73 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA LYS+ 111 24.93 +/- 0.64 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1374 (1.69, 4.53, 54.74 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 315.0: * T HD2 LYS+ 111 - HA LYS+ 111 2.94 +/- 0.22 99.592% * 98.3525% (1.00 10.00 6.21 315.03) = 100.000% kept HG3 PRO 93 - HA LYS+ 111 8.27 +/- 0.84 0.278% * 0.0853% (0.87 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 111 10.16 +/- 1.46 0.091% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HA LYS+ 111 11.93 +/- 1.16 0.032% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 111 21.61 +/- 1.35 0.001% * 0.6756% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 111 18.78 +/- 0.72 0.002% * 0.1518% (0.15 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 111 17.25 +/- 0.19 0.003% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 111 20.37 +/- 0.72 0.001% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 111 25.93 +/- 1.89 0.000% * 0.3036% (0.31 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HA LYS+ 111 20.15 +/- 0.53 0.001% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 111 22.74 +/- 0.90 0.001% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 1375 (1.64, 4.53, 54.74 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 315.0: * T HD3 LYS+ 111 - HA LYS+ 111 4.10 +/- 0.09 99.585% * 98.5544% (1.00 10.00 6.21 315.03) = 100.000% kept QB ALA 57 - HA LYS+ 111 10.92 +/- 0.35 0.287% * 0.0983% (1.00 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 111 18.78 +/- 0.72 0.011% * 0.2457% (0.25 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 111 13.54 +/- 0.29 0.078% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 111 16.71 +/- 0.99 0.023% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA LYS+ 111 18.77 +/- 0.21 0.011% * 0.0884% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HA LYS+ 111 27.71 +/- 0.98 0.001% * 0.8839% (0.90 10.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 111 22.74 +/- 0.90 0.003% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.15 A, kept. Peak 1376 (3.06, 4.53, 54.74 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 315.0: * T QE LYS+ 111 - HA LYS+ 111 2.81 +/- 0.23 99.989% * 99.8490% (1.00 10.00 5.62 315.03) = 100.000% kept HB2 PHE 45 - HA LYS+ 111 13.23 +/- 0.31 0.010% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HA LYS+ 111 22.89 +/- 0.90 0.000% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1377 (4.53, 2.02, 33.52 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 7.98, residual support = 315.0: * O T HA LYS+ 111 - HB2 LYS+ 111 2.65 +/- 0.07 99.984% * 99.7221% (1.00 10.00 7.98 315.03) = 100.000% kept HA PRO 52 - HB2 LYS+ 111 11.61 +/- 0.56 0.016% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% T HA LYS+ 111 - HG3 GLN 30 27.40 +/- 1.01 0.000% * 0.2004% (0.20 10.00 0.02 0.02) = 0.000% HA PRO 52 - HG3 GLN 30 26.21 +/- 0.99 0.000% * 0.0130% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 1378 (2.02, 2.02, 33.52 ppm): 2 diagonal assignments: * HB2 LYS+ 111 - HB2 LYS+ 111 (1.00) kept HG3 GLN 30 - HG3 GLN 30 (0.10) kept Peak 1379 (1.33, 2.02, 33.52 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 315.0: * O T HG2 LYS+ 111 - HB2 LYS+ 111 2.73 +/- 0.04 99.198% * 98.9173% (1.00 10.00 7.31 315.03) = 100.000% kept HB2 LEU 31 - HG3 GLN 30 6.74 +/- 0.83 0.637% * 0.0197% (0.20 1.00 0.02 50.82) = 0.000% HB3 PRO 93 - HB2 LYS+ 111 9.00 +/- 0.99 0.096% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB2 LYS+ 111 13.00 +/- 1.10 0.010% * 0.0718% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB2 LYS+ 111 13.73 +/- 0.67 0.006% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB2 LYS+ 111 14.54 +/- 0.68 0.005% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG3 GLN 30 14.08 +/- 2.09 0.010% * 0.0159% (0.16 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 GLN 30 14.41 +/- 1.22 0.005% * 0.0184% (0.19 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HB2 LYS+ 111 14.13 +/- 0.52 0.005% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 GLN 30 13.68 +/- 1.20 0.007% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 GLN 30 14.88 +/- 0.98 0.004% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB2 LYS+ 111 17.84 +/- 1.01 0.001% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 GLN 30 16.33 +/- 1.01 0.002% * 0.0166% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 88 - HB2 LYS+ 111 19.32 +/- 0.56 0.001% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB2 LYS+ 111 21.98 +/- 0.69 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG3 GLN 30 17.32 +/- 0.82 0.002% * 0.0178% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB2 LYS+ 111 19.23 +/- 0.52 0.001% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG3 GLN 30 27.26 +/- 1.12 0.000% * 0.1988% (0.20 10.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 LYS+ 111 24.32 +/- 1.14 0.000% * 0.0913% (0.92 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 GLN 30 16.08 +/- 1.14 0.003% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 LYS+ 111 26.16 +/- 1.18 0.000% * 0.0980% (0.99 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 GLN 30 15.10 +/- 0.92 0.004% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB2 LYS+ 111 28.42 +/- 1.25 0.000% * 0.0792% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 GLN 30 21.02 +/- 1.40 0.001% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 GLN 30 21.07 +/- 1.49 0.001% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 GLN 30 23.52 +/- 0.70 0.000% * 0.0113% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 1380 (1.22, 2.02, 33.52 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 7.29, residual support = 315.0: * O T HG3 LYS+ 111 - HB2 LYS+ 111 3.00 +/- 0.02 94.350% * 98.4912% (1.00 10.00 7.29 315.03) = 99.999% kept HD2 LYS+ 112 - HB2 LYS+ 111 8.05 +/- 1.23 0.543% * 0.0370% (0.38 1.00 0.02 26.79) = 0.000% HG LEU 71 - HG3 GLN 30 7.03 +/- 1.27 1.664% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG3 GLN 30 6.13 +/- 1.13 2.607% * 0.0039% (0.04 1.00 0.02 13.89) = 0.000% HB3 LEU 71 - HG3 GLN 30 7.22 +/- 1.27 0.808% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HG3 GLN 30 12.63 +/- 0.81 0.018% * 0.0743% (0.08 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HB2 LYS+ 111 18.04 +/- 0.92 0.002% * 0.3696% (0.38 10.00 0.02 0.02) = 0.000% T HG LEU 71 - HB2 LYS+ 111 24.82 +/- 0.87 0.000% * 0.4049% (0.41 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LYS+ 111 20.61 +/- 0.90 0.001% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% T HG13 ILE 19 - HB2 LYS+ 111 24.80 +/- 0.86 0.000% * 0.1949% (0.20 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HG3 GLN 30 27.52 +/- 1.03 0.000% * 0.1980% (0.20 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG3 GLN 30 20.05 +/- 1.85 0.001% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB2 LYS+ 111 21.38 +/- 0.70 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG3 GLN 30 16.68 +/- 1.19 0.003% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 LYS+ 111 23.59 +/- 0.84 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG3 GLN 30 28.14 +/- 1.06 0.000% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 1381 (1.69, 2.02, 33.52 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 6.61, residual support = 315.0: * O T HD2 LYS+ 111 - HB2 LYS+ 111 2.21 +/- 0.36 99.621% * 97.6852% (1.00 10.00 6.61 315.03) = 100.000% kept HB2 LEU 73 - HG3 GLN 30 7.32 +/- 1.06 0.292% * 0.0176% (0.18 1.00 0.02 4.99) = 0.000% QD LYS+ 106 - HB2 LYS+ 111 10.52 +/- 1.41 0.032% * 0.0709% (0.73 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HB2 LYS+ 111 10.07 +/- 0.81 0.026% * 0.0847% (0.87 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HB2 LYS+ 111 11.30 +/- 1.45 0.010% * 0.0958% (0.98 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 GLN 30 14.13 +/- 2.56 0.009% * 0.0606% (0.06 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HB2 LYS+ 111 19.85 +/- 1.44 0.000% * 0.6710% (0.69 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HB2 LYS+ 111 15.70 +/- 0.27 0.001% * 0.0876% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 GLN 30 18.74 +/- 1.07 0.001% * 0.1349% (0.14 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB2 LYS+ 111 18.89 +/- 0.73 0.000% * 0.1507% (0.15 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HB2 LYS+ 111 18.46 +/- 0.66 0.001% * 0.0671% (0.69 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 GLN 30 17.03 +/- 1.67 0.001% * 0.0303% (0.03 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HB2 LYS+ 111 24.57 +/- 1.80 0.000% * 0.3015% (0.31 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB2 LYS+ 111 20.22 +/- 1.05 0.000% * 0.0876% (0.90 1.00 0.02 0.02) = 0.000% T HG3 PRO 93 - HG3 GLN 30 23.00 +/- 1.44 0.000% * 0.1703% (0.17 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 GLN 30 16.85 +/- 0.81 0.001% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 GLN 30 18.42 +/- 1.36 0.001% * 0.0143% (0.15 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 GLN 30 29.04 +/- 1.36 0.000% * 0.1963% (0.20 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 GLN 30 14.89 +/- 1.50 0.002% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 GLN 30 22.85 +/- 1.22 0.000% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 83 - HB2 LYS+ 111 23.30 +/- 0.92 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 GLN 30 25.10 +/- 0.80 0.000% * 0.0176% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.02 A, kept. Peak 1382 (1.64, 2.02, 33.52 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 6.61, residual support = 315.0: * O T HD3 LYS+ 111 - HB2 LYS+ 111 3.07 +/- 0.14 94.202% * 98.0752% (1.00 10.00 6.61 315.03) = 99.989% kept T QD LYS+ 33 - HG3 GLN 30 6.11 +/- 1.32 5.690% * 0.1768% (0.18 10.00 0.02 0.02) = 0.011% QB ALA 57 - HB2 LYS+ 111 12.12 +/- 0.25 0.025% * 0.0979% (1.00 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HB2 LYS+ 111 11.56 +/- 0.44 0.034% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB2 LYS+ 111 18.89 +/- 0.73 0.002% * 0.2446% (0.25 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 GLN 30 12.41 +/- 0.91 0.024% * 0.0165% (0.17 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HB2 LYS+ 111 17.18 +/- 1.12 0.003% * 0.0819% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HB2 LYS+ 111 17.31 +/- 0.27 0.003% * 0.0880% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 GLN 30 17.03 +/- 1.67 0.004% * 0.0492% (0.05 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HB2 LYS+ 111 27.12 +/- 1.02 0.000% * 0.8796% (0.90 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 GLN 30 17.19 +/- 1.01 0.003% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 GLN 30 14.89 +/- 1.50 0.009% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 GLN 30 29.23 +/- 1.38 0.000% * 0.1971% (0.20 10.00 0.02 0.02) = 0.000% HB VAL 83 - HB2 LYS+ 111 23.30 +/- 0.92 0.001% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 GLN 30 25.53 +/- 0.86 0.000% * 0.0177% (0.18 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 GLN 30 22.82 +/- 0.66 0.001% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 1 structures by 0.16 A, kept. Peak 1383 (3.06, 2.02, 33.52 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.05, residual support = 315.0: * T QE LYS+ 111 - HB2 LYS+ 111 3.49 +/- 0.54 95.224% * 99.6189% (1.00 10.00 6.05 315.03) = 99.999% kept HB2 CYS 21 - HG3 GLN 30 6.54 +/- 1.10 4.728% * 0.0113% (0.11 1.00 0.02 0.02) = 0.001% HB2 PHE 45 - HB2 LYS+ 111 13.78 +/- 0.67 0.035% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - HG3 GLN 30 16.75 +/- 1.09 0.010% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% T QE LYS+ 111 - HG3 GLN 30 26.42 +/- 1.05 0.001% * 0.2002% (0.20 10.00 0.02 0.02) = 0.000% HB2 CYS 21 - HB2 LYS+ 111 23.08 +/- 1.09 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 1384 (4.53, 1.33, 24.92 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 315.0: * O T HA LYS+ 111 - HG2 LYS+ 111 3.55 +/- 0.03 99.921% * 99.9354% (1.00 10.00 7.31 315.03) = 100.000% kept HA PRO 52 - HG2 LYS+ 111 11.74 +/- 0.42 0.079% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.16 A, kept. Peak 1385 (2.02, 1.33, 24.92 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 315.0: * O T HB2 LYS+ 111 - HG2 LYS+ 111 2.73 +/- 0.04 79.880% * 98.9314% (1.00 10.00 7.31 315.03) = 99.986% kept QB GLU- 114 - HG2 LYS+ 111 3.49 +/- 0.29 20.111% * 0.0560% (0.57 1.00 0.02 1.84) = 0.014% HB ILE 119 - HG2 LYS+ 111 12.72 +/- 0.52 0.008% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HG2 LYS+ 111 27.26 +/- 1.12 0.000% * 0.4816% (0.49 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 LYS+ 111 24.79 +/- 0.78 0.000% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG2 LYS+ 111 25.36 +/- 0.90 0.000% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 LYS+ 111 25.77 +/- 0.49 0.000% * 0.0858% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG2 LYS+ 111 23.84 +/- 0.77 0.000% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 LYS+ 111 25.18 +/- 0.78 0.000% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG2 LYS+ 111 30.40 +/- 0.74 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 LYS+ 111 25.69 +/- 0.78 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 LYS+ 111 25.91 +/- 1.08 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 1386 (1.33, 1.33, 24.92 ppm): 1 diagonal assignment: * HG2 LYS+ 111 - HG2 LYS+ 111 (1.00) kept Peak 1387 (1.22, 1.33, 24.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.98, residual support = 315.0: * O T HG3 LYS+ 111 - HG2 LYS+ 111 1.75 +/- 0.00 99.993% * 98.1828% (1.00 10.00 6.98 315.03) = 100.000% kept HD2 LYS+ 112 - HG2 LYS+ 111 9.94 +/- 1.59 0.007% * 0.0368% (0.38 1.00 0.02 26.79) = 0.000% T HG12 ILE 89 - HG2 LYS+ 111 18.95 +/- 0.99 0.000% * 0.9731% (0.99 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HG2 LYS+ 111 18.18 +/- 0.71 0.000% * 0.3685% (0.38 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HG2 LYS+ 111 22.04 +/- 0.63 0.000% * 0.3349% (0.34 10.00 0.02 0.02) = 0.000% HB3 LEU 71 - HG2 LYS+ 111 24.18 +/- 0.63 0.000% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG2 LYS+ 111 25.43 +/- 0.75 0.000% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 LYS+ 111 25.44 +/- 0.72 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1388 (1.69, 1.33, 24.92 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 315.0: * O T HD2 LYS+ 111 - HG2 LYS+ 111 2.91 +/- 0.07 99.685% * 97.1375% (1.00 10.00 6.21 315.03) = 99.999% kept T QD LYS+ 106 - HG2 LYS+ 111 9.68 +/- 1.31 0.112% * 0.7054% (0.73 10.00 0.02 0.02) = 0.001% HB3 MET 92 - HG2 LYS+ 111 9.76 +/- 1.23 0.101% * 0.0952% (0.98 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 111 9.57 +/- 0.92 0.095% * 0.0843% (0.87 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 111 19.53 +/- 1.41 0.001% * 0.6672% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 111 19.17 +/- 0.66 0.001% * 0.6672% (0.69 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 111 17.82 +/- 0.37 0.002% * 0.0871% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 111 20.51 +/- 0.69 0.001% * 0.1499% (0.15 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 111 24.98 +/- 1.45 0.000% * 0.2998% (0.31 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 111 20.24 +/- 0.74 0.001% * 0.0871% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 111 22.17 +/- 1.08 0.001% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.09 A, kept. Peak 1389 (1.64, 1.33, 24.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 315.0: * O T HD3 LYS+ 111 - HG2 LYS+ 111 2.28 +/- 0.04 99.993% * 97.8296% (1.00 10.00 6.21 315.03) = 100.000% kept T HD2 LYS+ 74 - HG2 LYS+ 111 17.61 +/- 1.00 0.001% * 0.8171% (0.84 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG2 LYS+ 111 12.98 +/- 0.37 0.003% * 0.0976% (1.00 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 111 13.09 +/- 0.52 0.003% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 111 20.51 +/- 0.69 0.000% * 0.2439% (0.25 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 LYS+ 111 27.46 +/- 0.92 0.000% * 0.8774% (0.90 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG2 LYS+ 111 19.46 +/- 0.35 0.000% * 0.0877% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 111 22.17 +/- 1.08 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 1390 (3.06, 1.33, 24.92 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 315.0: * O T QE LYS+ 111 - HG2 LYS+ 111 2.98 +/- 0.14 99.984% * 99.8490% (1.00 10.00 5.62 315.03) = 100.000% kept HB2 PHE 45 - HG2 LYS+ 111 12.98 +/- 0.37 0.015% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HG2 LYS+ 111 22.95 +/- 0.93 0.001% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 1391 (4.53, 1.22, 24.92 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 315.0: * O T HA LYS+ 111 - HG3 LYS+ 111 2.29 +/- 0.06 99.984% * 99.8218% (1.00 10.00 7.31 315.03) = 100.000% kept HA PRO 52 - HG3 LYS+ 111 10.20 +/- 0.47 0.014% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% T HA LYS+ 111 - HG2 LYS+ 74 17.34 +/- 0.68 0.001% * 0.1067% (0.11 10.00 0.02 0.02) = 0.000% HA PRO 52 - HG2 LYS+ 74 13.95 +/- 0.49 0.002% * 0.0069% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1392 (2.02, 1.22, 24.92 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 7.29, residual support = 315.0: * O T HB2 LYS+ 111 - HG3 LYS+ 111 3.00 +/- 0.02 90.341% * 98.2440% (1.00 10.00 7.29 315.03) = 99.994% kept QB GLU- 114 - HG3 LYS+ 111 4.41 +/- 0.27 9.398% * 0.0556% (0.57 1.00 0.02 1.84) = 0.006% T HB ILE 19 - HG2 LYS+ 74 8.85 +/- 0.21 0.138% * 0.0511% (0.05 10.00 0.02 8.34) = 0.000% T HG3 GLN 30 - HG2 LYS+ 74 12.63 +/- 0.81 0.018% * 0.0511% (0.05 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 LYS+ 74 10.76 +/- 0.72 0.046% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG3 LYS+ 111 12.94 +/- 0.47 0.014% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG2 LYS+ 74 18.04 +/- 0.92 0.002% * 0.1050% (0.11 10.00 0.02 0.02) = 0.000% T HB ILE 19 - HG3 LYS+ 111 23.93 +/- 0.71 0.000% * 0.4782% (0.49 10.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HG3 LYS+ 111 27.52 +/- 1.03 0.000% * 0.4782% (0.49 10.00 0.02 0.02) = 0.000% QB GLU- 15 - HG2 LYS+ 74 14.87 +/- 0.56 0.006% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 LYS+ 74 12.37 +/- 0.55 0.019% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG2 LYS+ 74 15.97 +/- 0.72 0.004% * 0.0094% (0.10 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 LYS+ 111 24.56 +/- 0.92 0.000% * 0.0974% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG2 LYS+ 74 15.96 +/- 0.87 0.004% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG3 LYS+ 111 25.55 +/- 0.80 0.000% * 0.0974% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 LYS+ 74 18.28 +/- 1.82 0.002% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 LYS+ 111 26.02 +/- 0.47 0.000% * 0.0852% (0.87 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG3 LYS+ 111 25.52 +/- 0.66 0.000% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG3 LYS+ 111 30.56 +/- 0.68 0.000% * 0.0881% (0.90 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 LYS+ 74 18.95 +/- 0.80 0.001% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG2 LYS+ 74 17.15 +/- 0.85 0.003% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 LYS+ 111 26.86 +/- 0.66 0.000% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 LYS+ 111 26.25 +/- 0.96 0.000% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 LYS+ 74 22.60 +/- 0.81 0.001% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 1393 (1.33, 1.22, 24.92 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 6.98, residual support = 315.0: * O T HG2 LYS+ 111 - HG3 LYS+ 111 1.75 +/- 0.00 99.785% * 98.9181% (1.00 10.00 6.98 315.03) = 100.000% kept HB3 ASP- 44 - HG2 LYS+ 74 5.68 +/- 0.84 0.157% * 0.0077% (0.08 1.00 0.02 6.02) = 0.000% HB3 PRO 93 - HG3 LYS+ 111 7.99 +/- 1.11 0.016% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG2 LYS+ 74 6.92 +/- 0.44 0.029% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 111 13.17 +/- 0.98 0.001% * 0.0718% (0.73 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG2 LYS+ 74 10.94 +/- 1.16 0.002% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG2 LYS+ 74 10.55 +/- 0.71 0.002% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 111 15.20 +/- 0.48 0.000% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG2 LYS+ 74 10.15 +/- 1.47 0.004% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 111 12.88 +/- 0.36 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG2 LYS+ 74 18.18 +/- 0.71 0.000% * 0.1057% (0.11 10.00 0.02 0.02) = 0.000% QB ALA 84 - HG2 LYS+ 74 10.55 +/- 0.63 0.002% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 111 16.86 +/- 0.78 0.000% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 111 17.45 +/- 0.58 0.000% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HG2 LYS+ 74 20.70 +/- 0.66 0.000% * 0.0948% (0.10 10.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 111 18.67 +/- 1.05 0.000% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 111 17.80 +/- 0.55 0.000% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HG2 LYS+ 74 22.02 +/- 2.10 0.000% * 0.0847% (0.09 10.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG2 LYS+ 74 15.13 +/- 0.53 0.000% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 111 23.15 +/- 0.99 0.000% * 0.0913% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG2 LYS+ 74 14.53 +/- 1.00 0.000% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG3 LYS+ 111 23.70 +/- 0.56 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG2 LYS+ 74 15.35 +/- 0.58 0.000% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 111 26.47 +/- 0.83 0.000% * 0.0980% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG3 LYS+ 111 29.75 +/- 1.00 0.000% * 0.0792% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG2 LYS+ 74 21.06 +/- 0.60 0.000% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1394 (1.22, 1.22, 24.92 ppm): 2 diagonal assignments: * HG3 LYS+ 111 - HG3 LYS+ 111 (1.00) kept HG2 LYS+ 74 - HG2 LYS+ 74 (0.04) kept Peak 1395 (1.69, 1.22, 24.92 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 315.0: * O T HD2 LYS+ 111 - HG3 LYS+ 111 2.81 +/- 0.14 99.055% * 96.7411% (1.00 10.00 5.40 315.03) = 99.999% kept T QD LYS+ 106 - HG3 LYS+ 111 10.86 +/- 1.19 0.039% * 0.7025% (0.73 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 111 8.47 +/- 1.03 0.174% * 0.0839% (0.87 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 111 9.23 +/- 1.37 0.137% * 0.0948% (0.98 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 74 6.91 +/- 0.39 0.498% * 0.0093% (0.10 1.00 0.02 41.13) = 0.000% T QD LYS+ 99 - HG3 LYS+ 111 20.19 +/- 0.59 0.001% * 0.6645% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 111 20.82 +/- 1.37 0.001% * 0.6645% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 106 - HG2 LYS+ 74 14.78 +/- 1.22 0.006% * 0.0751% (0.08 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 74 11.40 +/- 1.37 0.032% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 74 13.15 +/- 0.90 0.011% * 0.0160% (0.02 10.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 74 12.77 +/- 0.49 0.012% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 111 20.21 +/- 0.68 0.001% * 0.1493% (0.15 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 111 18.38 +/- 0.29 0.001% * 0.0868% (0.90 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 74 19.61 +/- 1.08 0.001% * 0.1034% (0.11 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 74 18.77 +/- 0.66 0.001% * 0.0710% (0.07 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG3 LYS+ 111 20.44 +/- 0.69 0.001% * 0.0868% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 74 11.28 +/- 0.74 0.027% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 LYS+ 111 25.87 +/- 1.61 0.000% * 0.2986% (0.31 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 74 21.03 +/- 1.01 0.001% * 0.0710% (0.07 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 74 20.15 +/- 2.94 0.001% * 0.0319% (0.03 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 111 22.10 +/- 1.13 0.000% * 0.0191% (0.20 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 74 21.42 +/- 0.70 0.001% * 0.0093% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 1396 (1.64, 1.22, 24.92 ppm): 16 chemical-shift based assignments, quality = 0.912, support = 5.31, residual support = 301.8: * O T HD3 LYS+ 111 - HG3 LYS+ 111 2.90 +/- 0.09 45.344% * 89.7666% (1.00 10.00 5.40 315.03) = 90.326% kept O T HD2 LYS+ 74 - HG2 LYS+ 74 2.81 +/- 0.19 54.404% * 8.0133% (0.09 10.00 4.54 177.84) = 9.674% kept QB ALA 57 - HG2 LYS+ 74 7.55 +/- 0.99 0.214% * 0.0096% (0.11 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 111 17.32 +/- 1.01 0.001% * 0.7498% (0.84 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 111 12.13 +/- 0.44 0.009% * 0.0896% (1.00 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 LYS+ 74 16.12 +/- 0.86 0.002% * 0.0860% (0.10 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 74 13.15 +/- 0.90 0.006% * 0.0239% (0.03 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 111 20.21 +/- 0.68 0.000% * 0.2238% (0.25 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 111 14.04 +/- 0.43 0.004% * 0.0250% (0.28 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 111 27.88 +/- 0.94 0.000% * 0.8051% (0.90 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 LYS+ 74 20.11 +/- 0.93 0.000% * 0.0959% (0.11 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 111 19.98 +/- 0.28 0.000% * 0.0805% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 74 11.28 +/- 0.74 0.014% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 111 22.10 +/- 1.13 0.000% * 0.0178% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG2 LYS+ 74 22.27 +/- 0.77 0.000% * 0.0086% (0.10 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 74 18.68 +/- 0.71 0.001% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 1397 (3.06, 1.22, 24.92 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 315.0: * O T QE LYS+ 111 - HG3 LYS+ 111 2.10 +/- 0.32 99.785% * 99.7265% (1.00 10.00 5.44 315.03) = 100.000% kept HB2 CYS 21 - HG2 LYS+ 74 7.05 +/- 0.82 0.146% * 0.0060% (0.06 1.00 0.02 10.43) = 0.000% HB2 PHE 45 - HG2 LYS+ 74 7.49 +/- 0.58 0.065% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - HG3 LYS+ 111 12.82 +/- 0.39 0.004% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% T QE LYS+ 111 - HG2 LYS+ 74 17.59 +/- 0.71 0.000% * 0.1066% (0.11 10.00 0.02 0.02) = 0.000% HB2 CYS 21 - HG3 LYS+ 111 22.96 +/- 0.90 0.000% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1398 (4.53, 1.69, 29.56 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 315.0: * T HA LYS+ 111 - HD2 LYS+ 111 2.94 +/- 0.22 99.968% * 99.4172% (1.00 10.00 6.21 315.03) = 100.000% kept HA PRO 52 - HD2 LYS+ 111 11.82 +/- 0.84 0.027% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 65 18.78 +/- 0.72 0.002% * 0.1523% (0.15 10.00 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 102 21.61 +/- 1.35 0.001% * 0.2599% (0.26 10.00 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 65 17.89 +/- 0.74 0.002% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 38 25.93 +/- 1.89 0.000% * 0.0748% (0.08 10.00 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 102 26.50 +/- 1.14 0.000% * 0.0168% (0.17 1.00 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 38 28.86 +/- 2.77 0.000% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 1399 (2.02, 1.69, 29.56 ppm): 48 chemical-shift based assignments, quality = 1.0, support = 6.61, residual support = 315.0: * O T HB2 LYS+ 111 - HD2 LYS+ 111 2.21 +/- 0.36 72.761% * 97.9440% (1.00 10.00 6.61 315.03) = 99.997% kept QB GLU- 114 - HD2 LYS+ 111 3.86 +/- 0.42 2.601% * 0.0555% (0.57 1.00 0.02 1.84) = 0.002% HB3 GLU- 100 - QD LYS+ 38 4.88 +/- 3.62 20.888% * 0.0020% (0.02 1.00 0.02 0.02) = 0.001% QB GLU- 15 - QD LYS+ 38 11.72 +/- 4.72 3.125% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 65 7.01 +/- 1.32 0.218% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 65 7.91 +/- 2.27 0.120% * 0.0130% (0.13 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 102 7.07 +/- 0.90 0.102% * 0.0071% (0.07 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 65 9.40 +/- 1.35 0.028% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 65 8.65 +/- 2.43 0.067% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 38 14.13 +/- 2.56 0.007% * 0.0359% (0.04 10.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 38 14.10 +/- 4.10 0.026% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% HB ILE 119 - HD2 LYS+ 111 12.33 +/- 0.75 0.002% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 38 13.68 +/- 3.90 0.015% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 102 19.85 +/- 1.44 0.000% * 0.2561% (0.26 10.00 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 38 14.64 +/- 3.45 0.009% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 65 17.03 +/- 1.67 0.000% * 0.0730% (0.07 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 65 18.89 +/- 0.73 0.000% * 0.1500% (0.15 10.00 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 102 18.74 +/- 1.07 0.000% * 0.1246% (0.13 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 38 17.98 +/- 4.64 0.003% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 65 12.45 +/- 1.10 0.003% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 38 12.61 +/- 2.48 0.013% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 65 11.67 +/- 0.72 0.004% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 102 15.47 +/- 1.27 0.001% * 0.0145% (0.15 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD2 LYS+ 111 29.04 +/- 1.36 0.000% * 0.4767% (0.49 10.00 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 102 18.63 +/- 1.37 0.000% * 0.0254% (0.26 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 38 24.57 +/- 1.80 0.000% * 0.0737% (0.08 10.00 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 65 16.40 +/- 0.74 0.000% * 0.0085% (0.09 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HD2 LYS+ 111 25.57 +/- 1.03 0.000% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HD2 LYS+ 111 26.18 +/- 1.10 0.000% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 102 20.46 +/- 1.42 0.000% * 0.0222% (0.23 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HD2 LYS+ 111 26.18 +/- 0.71 0.000% * 0.0850% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 102 18.95 +/- 0.93 0.000% * 0.0125% (0.13 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 102 17.13 +/- 1.27 0.000% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 102 19.57 +/- 2.44 0.000% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 65 16.02 +/- 1.21 0.001% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HB ILE 19 - HD2 LYS+ 111 25.31 +/- 1.13 0.000% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 102 22.49 +/- 1.39 0.000% * 0.0230% (0.23 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 102 23.18 +/- 0.95 0.000% * 0.0254% (0.26 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HD2 LYS+ 111 25.58 +/- 0.84 0.000% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 102 18.83 +/- 1.13 0.000% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 38 20.61 +/- 1.31 0.000% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 38 19.86 +/- 1.47 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HD2 LYS+ 111 32.56 +/- 1.25 0.000% * 0.0878% (0.90 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD2 LYS+ 111 27.36 +/- 0.95 0.000% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 65 24.25 +/- 1.23 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 38 19.86 +/- 2.36 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD2 LYS+ 111 27.64 +/- 1.27 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 65 21.46 +/- 0.73 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.03 A, kept. Peak 1400 (1.33, 1.69, 29.56 ppm): 52 chemical-shift based assignments, quality = 0.862, support = 6.14, residual support = 300.0: * O T HG2 LYS+ 111 - HD2 LYS+ 111 2.91 +/- 0.07 25.883% * 90.8110% (1.00 10.00 6.21 315.03) = 85.359% kept O T HG2 LYS+ 38 - QD LYS+ 38 2.44 +/- 0.15 73.658% * 5.4729% (0.06 10.00 5.75 212.38) = 14.640% kept T HG2 LYS+ 99 - QD LYS+ 102 8.01 +/- 0.73 0.074% * 0.2129% (0.23 10.00 0.02 1.18) = 0.001% T HG2 LYS+ 99 - QD LYS+ 38 7.03 +/- 1.18 0.200% * 0.0613% (0.07 10.00 0.02 0.02) = 0.000% T HB3 PRO 93 - HD2 LYS+ 111 10.10 +/- 1.22 0.021% * 0.2803% (0.31 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 102 11.91 +/- 2.68 0.010% * 0.1901% (0.21 10.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 102 8.30 +/- 0.94 0.060% * 0.0106% (0.12 1.00 0.02 1.13) = 0.000% HB2 LEU 63 - QD LYS+ 65 8.51 +/- 0.43 0.046% * 0.0116% (0.13 1.00 0.02 1.35) = 0.000% HB3 ASP- 44 - HD2 LYS+ 111 14.77 +/- 1.30 0.002% * 0.0659% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HD2 LYS+ 111 15.81 +/- 0.75 0.001% * 0.0759% (0.84 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 102 19.53 +/- 1.41 0.000% * 0.2374% (0.26 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HD2 LYS+ 111 23.93 +/- 0.84 0.000% * 0.8144% (0.90 10.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 102 14.09 +/- 1.59 0.003% * 0.0235% (0.26 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 65 20.33 +/- 3.43 0.001% * 0.1114% (0.12 10.00 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 111 15.81 +/- 0.96 0.001% * 0.0514% (0.57 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - QD LYS+ 65 18.34 +/- 0.66 0.000% * 0.1248% (0.14 10.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 38 11.02 +/- 1.11 0.014% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 65 12.86 +/- 0.88 0.004% * 0.0101% (0.11 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 38 12.07 +/- 0.74 0.005% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 65 20.51 +/- 0.69 0.000% * 0.1391% (0.15 10.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 102 14.99 +/- 1.75 0.002% * 0.0134% (0.15 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HD2 LYS+ 111 14.86 +/- 0.83 0.002% * 0.0140% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 14.00 +/- 0.72 0.002% * 0.0079% (0.09 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HD2 LYS+ 111 30.40 +/- 1.25 0.000% * 0.7272% (0.80 10.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 38 16.44 +/- 2.99 0.002% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 88 - HD2 LYS+ 111 19.46 +/- 0.90 0.000% * 0.0407% (0.45 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 102 17.42 +/- 0.94 0.001% * 0.0198% (0.22 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 111 19.67 +/- 1.16 0.000% * 0.0407% (0.45 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 102 17.66 +/- 1.14 0.001% * 0.0172% (0.19 1.00 0.02 0.02) = 0.000% QB ALA 84 - HD2 LYS+ 111 19.83 +/- 0.83 0.000% * 0.0310% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HD2 LYS+ 111 25.44 +/- 1.45 0.000% * 0.0838% (0.92 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 38 15.84 +/- 1.49 0.001% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 38 24.98 +/- 1.45 0.000% * 0.0683% (0.08 10.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 65 16.49 +/- 0.70 0.001% * 0.0043% (0.05 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 38 18.46 +/- 2.44 0.001% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HD2 LYS+ 111 27.95 +/- 1.34 0.000% * 0.0900% (0.99 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 65 20.46 +/- 0.94 0.000% * 0.0138% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.05 +/- 1.00 0.000% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 102 22.67 +/- 1.15 0.000% * 0.0219% (0.24 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 65 16.44 +/- 0.65 0.001% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 102 21.57 +/- 1.10 0.000% * 0.0106% (0.12 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 65 22.60 +/- 1.24 0.000% * 0.0128% (0.14 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 102 20.76 +/- 0.82 0.000% * 0.0081% (0.09 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 102 20.51 +/- 1.01 0.000% * 0.0073% (0.08 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 102 18.40 +/- 0.89 0.000% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 65 20.29 +/- 0.65 0.000% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 38 23.41 +/- 1.71 0.000% * 0.0063% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 65 24.10 +/- 0.64 0.000% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 38 22.42 +/- 1.41 0.000% * 0.0023% (0.03 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 38 20.21 +/- 1.64 0.000% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 38 23.36 +/- 2.28 0.000% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 38 25.04 +/- 1.35 0.000% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.58 A violated in 0 structures by 0.00 A, kept. Peak 1401 (1.22, 1.69, 29.56 ppm): 32 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 315.0: * O T HG3 LYS+ 111 - HD2 LYS+ 111 2.81 +/- 0.14 86.604% * 98.1177% (1.00 10.00 5.40 315.03) = 99.999% kept HG LEU 71 - QD LYS+ 38 9.71 +/- 4.06 12.207% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HD2 LYS+ 111 8.53 +/- 1.52 0.345% * 0.0368% (0.38 1.00 0.02 26.79) = 0.000% T HG3 LYS+ 99 - QD LYS+ 102 8.65 +/- 0.84 0.131% * 0.0875% (0.09 10.00 0.02 1.18) = 0.000% T HG3 LYS+ 99 - QD LYS+ 38 7.35 +/- 0.73 0.354% * 0.0252% (0.03 10.00 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 38 9.89 +/- 2.86 0.273% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 65 13.15 +/- 0.90 0.009% * 0.0564% (0.06 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HD2 LYS+ 111 19.61 +/- 1.08 0.001% * 0.3682% (0.38 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 102 20.82 +/- 1.37 0.001% * 0.2565% (0.26 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 65 20.21 +/- 0.68 0.001% * 0.1503% (0.15 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 111 23.37 +/- 0.84 0.000% * 0.3347% (0.34 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 65 17.38 +/- 1.03 0.002% * 0.0513% (0.05 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 65 11.82 +/- 1.21 0.021% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 102 21.03 +/- 1.01 0.001% * 0.0963% (0.10 10.00 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 65 13.48 +/- 0.94 0.007% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HD2 LYS+ 111 21.24 +/- 1.20 0.000% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 102 15.33 +/- 0.89 0.004% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 65 13.70 +/- 1.12 0.007% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 38 14.61 +/- 4.03 0.023% * 0.0015% (0.01 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 102 16.13 +/- 0.79 0.003% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 65 15.70 +/- 1.59 0.004% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 38 20.15 +/- 2.94 0.001% * 0.0277% (0.03 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 102 21.99 +/- 1.03 0.000% * 0.0254% (0.26 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 38 25.87 +/- 1.61 0.000% * 0.0738% (0.08 10.00 0.02 0.02) = 0.000% HB3 LEU 71 - HD2 LYS+ 111 25.65 +/- 0.99 0.000% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 71 - HD2 LYS+ 111 26.89 +/- 0.99 0.000% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 102 19.93 +/- 1.16 0.001% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 65 24.95 +/- 0.73 0.000% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HD2 LYS+ 111 26.78 +/- 0.99 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 102 24.94 +/- 1.48 0.000% * 0.0096% (0.10 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 38 25.46 +/- 1.52 0.000% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 38 27.30 +/- 2.56 0.000% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.21 A, kept. Peak 1402 (1.69, 1.69, 29.56 ppm): 4 diagonal assignments: * HD2 LYS+ 111 - HD2 LYS+ 111 (1.00) kept QD LYS+ 102 - QD LYS+ 102 (0.18) kept QD LYS+ 65 - QD LYS+ 65 (0.02) kept QD LYS+ 38 - QD LYS+ 38 (0.02) kept Peak 1403 (1.64, 1.69, 29.56 ppm): 1 diagonal assignment: QD LYS+ 65 - QD LYS+ 65 (0.04) kept Reference assignment not found: HD3 LYS+ 111 - HD2 LYS+ 111 Peak 1404 (3.06, 1.69, 29.56 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 315.0: * O T QE LYS+ 111 - HD2 LYS+ 111 2.24 +/- 0.07 99.995% * 99.2899% (1.00 10.00 4.97 315.03) = 100.000% kept HB2 PHE 45 - HD2 LYS+ 111 15.01 +/- 1.02 0.001% * 0.0939% (0.95 1.00 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 102 19.94 +/- 1.34 0.000% * 0.2596% (0.26 10.00 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 65 19.03 +/- 0.62 0.000% * 0.1521% (0.15 10.00 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 102 18.58 +/- 1.04 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 65 16.20 +/- 1.02 0.001% * 0.0086% (0.09 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 65 17.66 +/- 0.81 0.000% * 0.0144% (0.14 1.00 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 38 24.57 +/- 1.64 0.000% * 0.0747% (0.08 10.00 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 102 19.47 +/- 1.02 0.000% * 0.0147% (0.15 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HD2 LYS+ 111 24.77 +/- 1.28 0.000% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 38 17.43 +/- 2.42 0.001% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 38 21.13 +/- 1.82 0.000% * 0.0071% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 1405 (4.53, 1.64, 29.56 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 315.0: * T HA LYS+ 111 - HD3 LYS+ 111 4.10 +/- 0.09 99.855% * 98.7339% (1.00 10.00 6.21 315.03) = 100.000% kept HA PRO 52 - HD3 LYS+ 111 12.75 +/- 0.71 0.116% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 65 18.78 +/- 0.72 0.011% * 0.2444% (0.25 10.00 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 33 27.71 +/- 0.98 0.001% * 0.8848% (0.90 10.00 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 65 17.89 +/- 0.74 0.015% * 0.0158% (0.16 1.00 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 33 27.75 +/- 1.01 0.001% * 0.0572% (0.58 1.00 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1406 (2.02, 1.64, 29.56 ppm): 36 chemical-shift based assignments, quality = 1.0, support = 6.61, residual support = 314.9: * O T HB2 LYS+ 111 - HD3 LYS+ 111 3.07 +/- 0.14 72.143% * 96.6565% (1.00 10.00 6.61 315.03) = 99.954% kept T HG3 GLN 30 - QD LYS+ 33 6.11 +/- 1.32 4.701% * 0.4216% (0.44 10.00 0.02 0.02) = 0.028% QB GLU- 114 - HD3 LYS+ 111 4.09 +/- 0.40 14.349% * 0.0547% (0.57 1.00 0.02 1.84) = 0.011% QB GLU- 15 - QD LYS+ 33 8.02 +/- 1.88 3.624% * 0.0858% (0.89 1.00 0.02 0.02) = 0.004% HB2 GLN 30 - QD LYS+ 33 5.71 +/- 0.66 2.275% * 0.0193% (0.20 1.00 0.02 0.02) = 0.001% HB2 GLN 17 - QD LYS+ 65 7.01 +/- 1.32 1.389% * 0.0237% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 65 7.91 +/- 2.27 0.681% * 0.0208% (0.21 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 33 8.61 +/- 0.99 0.199% * 0.0422% (0.44 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 65 8.65 +/- 2.43 0.357% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 65 9.40 +/- 1.35 0.137% * 0.0237% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 33 13.12 +/- 1.72 0.020% * 0.0777% (0.80 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 33 12.99 +/- 1.64 0.017% * 0.0858% (0.89 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 33 14.17 +/- 1.81 0.010% * 0.0751% (0.78 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 33 12.90 +/- 1.50 0.016% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 33 14.81 +/- 2.09 0.011% * 0.0356% (0.37 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 65 17.03 +/- 1.67 0.003% * 0.1165% (0.12 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 65 18.89 +/- 0.73 0.001% * 0.2393% (0.25 10.00 0.02 0.02) = 0.000% HB ILE 119 - HD3 LYS+ 111 13.35 +/- 0.60 0.011% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 65 12.45 +/- 1.10 0.020% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 65 11.67 +/- 0.72 0.026% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 33 27.12 +/- 1.02 0.000% * 0.8662% (0.90 10.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD3 LYS+ 111 29.23 +/- 1.38 0.000% * 0.4705% (0.49 10.00 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 65 16.40 +/- 0.74 0.003% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 65 16.02 +/- 1.21 0.004% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 33 22.76 +/- 0.97 0.000% * 0.0490% (0.51 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HD3 LYS+ 111 26.43 +/- 0.86 0.000% * 0.0958% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HD3 LYS+ 111 26.76 +/- 1.08 0.000% * 0.0958% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HD3 LYS+ 111 27.00 +/- 0.62 0.000% * 0.0838% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 19 - HD3 LYS+ 111 25.74 +/- 1.05 0.000% * 0.0470% (0.49 1.00 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 33 22.58 +/- 1.39 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HD3 LYS+ 111 26.35 +/- 0.83 0.000% * 0.0397% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 65 24.25 +/- 1.23 0.000% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HD3 LYS+ 111 32.45 +/- 1.16 0.000% * 0.0867% (0.90 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 LYS+ 111 27.09 +/- 1.02 0.000% * 0.0269% (0.28 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 65 21.46 +/- 0.73 0.001% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 LYS+ 111 27.84 +/- 1.31 0.000% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 1407 (1.33, 1.64, 29.56 ppm): 39 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 315.0: * O T HG2 LYS+ 111 - HD3 LYS+ 111 2.28 +/- 0.04 99.812% * 96.9774% (1.00 10.00 6.21 315.03) = 100.000% kept HB2 LEU 31 - QD LYS+ 33 7.96 +/- 0.87 0.072% * 0.0861% (0.89 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD LYS+ 33 9.31 +/- 1.17 0.041% * 0.0696% (0.72 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 65 8.51 +/- 0.43 0.040% * 0.0201% (0.21 1.00 0.02 1.35) = 0.000% HB3 PRO 93 - HD3 LYS+ 111 10.53 +/- 1.10 0.013% * 0.0299% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD LYS+ 33 13.86 +/- 1.20 0.002% * 0.0779% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 33 13.56 +/- 1.06 0.003% * 0.0390% (0.40 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 65 20.33 +/- 3.43 0.001% * 0.1922% (0.20 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HD3 LYS+ 111 15.20 +/- 1.24 0.001% * 0.0704% (0.73 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - QD LYS+ 65 18.34 +/- 0.66 0.000% * 0.2153% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 65 12.86 +/- 0.88 0.003% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 33 16.64 +/- 1.45 0.001% * 0.0726% (0.75 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HD3 LYS+ 111 16.59 +/- 0.65 0.001% * 0.0810% (0.84 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 65 20.51 +/- 0.69 0.000% * 0.2401% (0.25 10.00 0.02 0.02) = 0.000% QB ALA 124 - HD3 LYS+ 111 16.27 +/- 0.81 0.001% * 0.0549% (0.57 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 33 17.15 +/- 1.06 0.001% * 0.0631% (0.65 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 33 18.41 +/- 0.96 0.000% * 0.0802% (0.83 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 33 27.46 +/- 0.92 0.000% * 0.8690% (0.90 10.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 14.00 +/- 0.72 0.002% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HD3 LYS+ 111 14.88 +/- 0.65 0.001% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 88 - HD3 LYS+ 111 18.98 +/- 0.72 0.000% * 0.0435% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD3 LYS+ 111 19.40 +/- 1.20 0.000% * 0.0435% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 33 20.64 +/- 1.90 0.000% * 0.0492% (0.51 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 33 18.94 +/- 0.75 0.000% * 0.0296% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 84 - HD3 LYS+ 111 19.69 +/- 0.70 0.000% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HD3 LYS+ 111 23.84 +/- 0.89 0.000% * 0.0870% (0.90 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 33 17.81 +/- 0.60 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 65 16.49 +/- 0.70 0.001% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HD3 LYS+ 111 25.33 +/- 1.25 0.000% * 0.0895% (0.92 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 65 20.46 +/- 0.94 0.000% * 0.0238% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.05 +/- 1.00 0.000% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 33 22.99 +/- 1.04 0.000% * 0.0390% (0.40 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HD3 LYS+ 111 27.78 +/- 1.35 0.000% * 0.0961% (0.99 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 65 16.44 +/- 0.65 0.001% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 33 22.92 +/- 0.94 0.000% * 0.0268% (0.28 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 65 22.60 +/- 1.24 0.000% * 0.0222% (0.23 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 65 20.29 +/- 0.65 0.000% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HD3 LYS+ 111 30.35 +/- 1.10 0.000% * 0.0777% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 65 24.10 +/- 0.64 0.000% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 1408 (1.22, 1.64, 29.56 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 315.0: * O T HG3 LYS+ 111 - HD3 LYS+ 111 2.90 +/- 0.09 90.383% * 97.4498% (1.00 10.00 5.40 315.03) = 99.996% kept HG LEU 71 - QD LYS+ 33 5.87 +/- 1.53 7.530% * 0.0359% (0.37 1.00 0.02 0.02) = 0.003% HB3 LEU 71 - QD LYS+ 33 6.51 +/- 1.18 1.559% * 0.0392% (0.40 1.00 0.02 0.02) = 0.001% HG13 ILE 19 - QD LYS+ 33 8.05 +/- 1.40 0.328% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HD3 LYS+ 111 10.10 +/- 1.54 0.116% * 0.0366% (0.38 1.00 0.02 26.79) = 0.000% T HG2 LYS+ 74 - QD LYS+ 65 13.15 +/- 0.90 0.012% * 0.0905% (0.09 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 33 16.12 +/- 0.86 0.003% * 0.3277% (0.34 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HD3 LYS+ 111 20.11 +/- 0.93 0.001% * 0.3657% (0.38 10.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - QD LYS+ 33 13.46 +/- 1.30 0.010% * 0.0298% (0.31 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 65 20.21 +/- 0.68 0.001% * 0.2412% (0.25 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 65 17.38 +/- 1.03 0.002% * 0.0823% (0.08 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 65 11.82 +/- 1.21 0.027% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 65 13.48 +/- 0.94 0.010% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 33 27.88 +/- 0.94 0.000% * 0.8733% (0.90 10.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 65 13.70 +/- 1.12 0.010% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HD3 LYS+ 111 20.78 +/- 1.08 0.001% * 0.0966% (0.99 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 65 15.70 +/- 1.59 0.005% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 33 22.92 +/- 1.29 0.000% * 0.0866% (0.89 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HD3 LYS+ 111 23.34 +/- 0.86 0.000% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HD3 LYS+ 111 25.94 +/- 0.94 0.000% * 0.0437% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 71 - HD3 LYS+ 111 27.20 +/- 0.94 0.000% * 0.0401% (0.41 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 65 24.95 +/- 0.73 0.000% * 0.0239% (0.25 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 33 28.18 +/- 1.31 0.000% * 0.0328% (0.34 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HD3 LYS+ 111 27.28 +/- 0.96 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.07 A, kept. Peak 1409 (1.69, 1.64, 29.56 ppm): 1 diagonal assignment: QD LYS+ 65 - QD LYS+ 65 (0.04) kept Reference assignment not found: HD2 LYS+ 111 - HD3 LYS+ 111 Peak 1410 (1.64, 1.64, 29.56 ppm): 3 diagonal assignments: * HD3 LYS+ 111 - HD3 LYS+ 111 (1.00) kept QD LYS+ 33 - QD LYS+ 33 (0.80) kept QD LYS+ 65 - QD LYS+ 65 (0.06) kept Peak 1411 (3.06, 1.64, 29.56 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 315.0: * O T QE LYS+ 111 - HD3 LYS+ 111 2.54 +/- 0.07 99.979% * 98.5534% (1.00 10.00 4.97 315.03) = 100.000% kept HB2 CYS 21 - QD LYS+ 33 11.43 +/- 0.96 0.015% * 0.0500% (0.51 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - HD3 LYS+ 111 15.01 +/- 0.86 0.003% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 65 19.03 +/- 0.62 0.001% * 0.2440% (0.25 10.00 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 33 26.53 +/- 0.82 0.000% * 0.8831% (0.90 10.00 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 33 19.55 +/- 0.71 0.000% * 0.0835% (0.85 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 65 16.20 +/- 1.02 0.002% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 65 17.66 +/- 0.81 0.001% * 0.0231% (0.23 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HD3 LYS+ 111 24.98 +/- 1.21 0.000% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 1412 (4.53, 3.06, 42.92 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 315.0: * T HA LYS+ 111 - QE LYS+ 111 2.81 +/- 0.23 99.927% * 99.9354% (1.00 10.00 5.62 315.03) = 100.000% kept HA PRO 52 - QE LYS+ 111 9.67 +/- 0.75 0.073% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 1413 (2.02, 3.06, 42.92 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.05, residual support = 315.0: * T HB2 LYS+ 111 - QE LYS+ 111 3.49 +/- 0.54 88.377% * 98.9314% (1.00 10.00 6.05 315.03) = 99.993% kept QB GLU- 114 - QE LYS+ 111 4.91 +/- 0.71 11.565% * 0.0560% (0.57 1.00 0.02 1.84) = 0.007% HB ILE 119 - QE LYS+ 111 12.39 +/- 0.72 0.050% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - QE LYS+ 111 26.42 +/- 1.05 0.001% * 0.4816% (0.49 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - QE LYS+ 111 23.44 +/- 0.85 0.001% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QE LYS+ 111 24.21 +/- 0.84 0.001% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QE LYS+ 111 24.56 +/- 0.69 0.001% * 0.0858% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 19 - QE LYS+ 111 23.16 +/- 0.76 0.001% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QE LYS+ 111 24.08 +/- 0.74 0.001% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QE LYS+ 111 29.13 +/- 0.83 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QE LYS+ 111 25.61 +/- 0.92 0.001% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QE LYS+ 111 25.31 +/- 1.02 0.001% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.18 A, kept. Peak 1414 (1.33, 3.06, 42.92 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 315.0: * O T HG2 LYS+ 111 - QE LYS+ 111 2.98 +/- 0.14 99.745% * 99.2615% (1.00 10.00 5.62 315.03) = 100.000% kept HB3 PRO 93 - QE LYS+ 111 8.77 +/- 0.95 0.204% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QE LYS+ 111 13.57 +/- 0.97 0.013% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QE LYS+ 111 15.08 +/- 0.73 0.006% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 111 15.48 +/- 0.73 0.005% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QE LYS+ 111 12.78 +/- 0.51 0.017% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 88 - QE LYS+ 111 16.53 +/- 0.58 0.004% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 111 17.11 +/- 0.51 0.003% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 111 18.49 +/- 0.93 0.002% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QE LYS+ 111 22.37 +/- 1.00 0.001% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QE LYS+ 111 22.70 +/- 0.73 0.001% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QE LYS+ 111 25.53 +/- 0.96 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QE LYS+ 111 28.28 +/- 1.16 0.000% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.01 A, kept. Peak 1415 (1.22, 3.06, 42.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 315.0: * O T HG3 LYS+ 111 - QE LYS+ 111 2.10 +/- 0.32 99.831% * 99.3524% (1.00 10.00 5.44 315.03) = 100.000% kept HD2 LYS+ 112 - QE LYS+ 111 7.69 +/- 1.54 0.168% * 0.0373% (0.38 1.00 0.02 26.79) = 0.000% T HG2 LYS+ 74 - QE LYS+ 111 17.59 +/- 0.71 0.000% * 0.3729% (0.38 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - QE LYS+ 111 18.31 +/- 0.85 0.000% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - QE LYS+ 111 22.19 +/- 0.79 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - QE LYS+ 111 23.79 +/- 0.74 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 111 24.86 +/- 0.75 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 111 24.53 +/- 0.70 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.02 A, kept. Peak 1416 (1.69, 3.06, 42.92 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 315.0: * O T HD2 LYS+ 111 - QE LYS+ 111 2.24 +/- 0.07 99.923% * 98.3525% (1.00 10.00 4.97 315.03) = 100.000% kept HB3 MET 92 - QE LYS+ 111 9.60 +/- 1.66 0.031% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 111 8.83 +/- 0.96 0.033% * 0.0853% (0.87 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QE LYS+ 111 11.10 +/- 1.38 0.011% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 111 19.94 +/- 1.34 0.000% * 0.6756% (0.69 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 111 17.14 +/- 0.80 0.001% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 111 19.03 +/- 0.62 0.000% * 0.1518% (0.15 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - QE LYS+ 111 24.57 +/- 1.64 0.000% * 0.3036% (0.31 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - QE LYS+ 111 19.31 +/- 0.77 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 111 20.14 +/- 0.82 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 111 21.43 +/- 0.80 0.000% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 1417 (1.64, 3.06, 42.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 315.0: * O T HD3 LYS+ 111 - QE LYS+ 111 2.54 +/- 0.07 99.982% * 98.5544% (1.00 10.00 4.97 315.03) = 100.000% kept QB ALA 57 - QE LYS+ 111 11.75 +/- 0.40 0.011% * 0.0983% (1.00 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 111 19.03 +/- 0.62 0.001% * 0.2457% (0.25 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 111 13.61 +/- 0.71 0.004% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 111 17.17 +/- 1.01 0.001% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - QE LYS+ 111 26.53 +/- 0.82 0.000% * 0.8839% (0.90 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 111 18.53 +/- 0.83 0.001% * 0.0884% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 111 21.43 +/- 0.80 0.000% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 1418 (3.06, 3.06, 42.92 ppm): 1 diagonal assignment: * QE LYS+ 111 - QE LYS+ 111 (1.00) kept Peak 1419 (3.46, 3.46, 61.33 ppm): 1 diagonal assignment: * HA LYS+ 112 - HA LYS+ 112 (1.00) kept Peak 1420 (1.37, 3.46, 61.33 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 239.6: * O T HB2 LYS+ 112 - HA LYS+ 112 2.92 +/- 0.10 99.761% * 98.3538% (1.00 10.00 6.00 239.56) = 100.000% kept HB3 PRO 93 - HA LYS+ 112 8.51 +/- 0.74 0.187% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HA LYS+ 112 15.60 +/- 0.35 0.004% * 0.9304% (0.95 10.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA LYS+ 112 14.73 +/- 0.36 0.006% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 112 11.82 +/- 0.59 0.024% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA LYS+ 112 16.25 +/- 0.92 0.004% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 112 14.22 +/- 0.70 0.008% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 112 20.43 +/- 0.44 0.001% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 112 19.39 +/- 0.31 0.001% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 112 18.16 +/- 0.30 0.002% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 112 19.03 +/- 0.97 0.001% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA LYS+ 112 24.59 +/- 1.30 0.000% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA LYS+ 112 28.29 +/- 0.92 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 112 28.19 +/- 1.32 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 1421 (0.36, 3.46, 61.33 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.08, residual support = 239.6: * O T HG2 LYS+ 112 - HA LYS+ 112 2.66 +/- 0.65 99.947% * 99.8441% (1.00 10.00 6.08 239.56) = 100.000% kept QG1 VAL 42 - HA LYS+ 112 11.26 +/- 0.28 0.037% * 0.0834% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 47 - HA LYS+ 112 13.01 +/- 0.58 0.016% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.02 A, kept. Peak 1422 (1.05, 3.46, 61.33 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 239.6: * O T HG3 LYS+ 112 - HA LYS+ 112 2.93 +/- 0.63 99.811% * 99.8009% (1.00 10.00 5.76 239.56) = 100.000% kept HG LEU 63 - HA LYS+ 112 10.72 +/- 0.90 0.064% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HA LYS+ 112 9.80 +/- 0.23 0.119% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HA LYS+ 112 16.77 +/- 0.35 0.005% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HA LYS+ 112 22.42 +/- 0.63 0.001% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.05 A, kept. Peak 1423 (1.20, 3.46, 61.33 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 6.32, residual support = 239.6: O T HB3 LYS+ 112 - HA LYS+ 112 2.74 +/- 0.15 87.020% * 43.2573% (0.76 10.00 6.47 239.56) = 84.194% kept * T HD2 LYS+ 112 - HA LYS+ 112 3.94 +/- 0.36 12.485% * 56.6026% (1.00 10.00 5.55 239.56) = 15.806% kept HG3 LYS+ 111 - HA LYS+ 112 6.59 +/- 0.11 0.474% * 0.0212% (0.38 1.00 0.02 26.79) = 0.000% QG2 THR 94 - HA LYS+ 112 11.13 +/- 0.37 0.021% * 0.0453% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA LYS+ 112 22.55 +/- 0.48 0.000% * 0.0561% (0.99 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HA LYS+ 112 21.83 +/- 0.75 0.000% * 0.0175% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 1424 (3.46, 1.37, 32.81 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 239.6: * O T HA LYS+ 112 - HB2 LYS+ 112 2.92 +/- 0.10 99.785% * 98.8850% (1.00 10.00 6.00 239.56) = 100.000% kept HB2 HIS 122 - HB VAL 42 8.63 +/- 0.91 0.185% * 0.0748% (0.76 1.00 0.02 0.02) = 0.000% T HA LYS+ 112 - HB VAL 42 15.60 +/- 0.35 0.004% * 0.8336% (0.84 10.00 0.02 0.02) = 0.000% HB THR 46 - HB VAL 42 12.33 +/- 0.49 0.018% * 0.0539% (0.55 1.00 0.02 0.02) = 0.000% HB THR 46 - HB2 LYS+ 112 15.49 +/- 1.27 0.005% * 0.0640% (0.65 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HB2 LYS+ 112 18.39 +/- 0.42 0.002% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1425 (1.37, 1.37, 32.81 ppm): 2 diagonal assignments: * HB2 LYS+ 112 - HB2 LYS+ 112 (1.00) kept HB VAL 42 - HB VAL 42 (0.80) kept Peak 1426 (0.36, 1.37, 32.81 ppm): 6 chemical-shift based assignments, quality = 0.786, support = 4.94, residual support = 129.1: O T QG1 VAL 42 - HB VAL 42 2.11 +/- 0.01 78.869% * 40.6012% (0.70 10.00 4.25 87.14) = 72.440% kept * O T HG2 LYS+ 112 - HB2 LYS+ 112 2.67 +/- 0.21 21.128% * 57.6594% (1.00 10.00 6.74 239.56) = 27.560% kept T QG1 VAL 42 - HB2 LYS+ 112 13.61 +/- 0.31 0.001% * 0.4816% (0.84 10.00 0.02 0.02) = 0.000% T QB ALA 47 - HB2 LYS+ 112 13.72 +/- 0.66 0.001% * 0.4187% (0.73 10.00 0.02 0.02) = 0.000% T QB ALA 47 - HB VAL 42 15.07 +/- 0.45 0.001% * 0.3530% (0.61 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 112 - HB VAL 42 17.20 +/- 0.85 0.000% * 0.4861% (0.84 10.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 1427 (1.05, 1.37, 32.81 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 239.6: * O T HG3 LYS+ 112 - HB2 LYS+ 112 2.53 +/- 0.28 99.335% * 98.8037% (1.00 10.00 5.76 239.56) = 100.000% kept HG LEU 63 - HB VAL 42 6.42 +/- 0.72 0.519% * 0.0637% (0.64 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HB VAL 42 8.57 +/- 0.69 0.093% * 0.0208% (0.21 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 112 - HB VAL 42 17.56 +/- 1.04 0.001% * 0.8329% (0.84 10.00 0.02 0.02) = 0.000% QG2 VAL 108 - HB VAL 42 10.75 +/- 0.77 0.022% * 0.0313% (0.32 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HB2 LYS+ 112 11.18 +/- 0.44 0.017% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 63 - HB2 LYS+ 112 13.55 +/- 0.98 0.007% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB VAL 42 13.63 +/- 0.68 0.005% * 0.0505% (0.51 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HB2 LYS+ 112 19.33 +/- 0.36 0.001% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB2 LYS+ 112 24.27 +/- 0.73 0.000% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.01 A, kept. Peak 1428 (1.20, 1.37, 32.81 ppm): 12 chemical-shift based assignments, quality = 0.776, support = 7.11, residual support = 239.6: O T HB3 LYS+ 112 - HB2 LYS+ 112 1.75 +/- 0.00 96.229% * 42.8460% (0.76 10.00 7.16 239.56) = 95.195% kept * O T HD2 LYS+ 112 - HB2 LYS+ 112 3.47 +/- 0.59 3.712% * 56.0644% (1.00 10.00 6.25 239.56) = 4.805% kept HB3 LEU 71 - HB VAL 42 7.28 +/- 0.35 0.020% * 0.0468% (0.84 1.00 0.02 2.30) = 0.000% HG3 LYS+ 111 - HB2 LYS+ 112 6.61 +/- 0.32 0.035% * 0.0210% (0.38 1.00 0.02 26.79) = 0.000% QG2 THR 94 - HB VAL 42 9.51 +/- 0.29 0.004% * 0.0378% (0.68 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 112 - HB VAL 42 18.11 +/- 0.69 0.000% * 0.4726% (0.84 10.00 0.02 0.02) = 0.000% QG2 THR 94 - HB2 LYS+ 112 12.72 +/- 0.47 0.001% * 0.0449% (0.80 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 112 - HB VAL 42 18.15 +/- 0.37 0.000% * 0.3612% (0.64 10.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB VAL 42 17.59 +/- 0.44 0.000% * 0.0177% (0.32 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB VAL 42 19.39 +/- 0.58 0.000% * 0.0146% (0.26 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 LYS+ 112 25.37 +/- 0.55 0.000% * 0.0556% (0.99 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LYS+ 112 23.08 +/- 1.09 0.000% * 0.0173% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1429 (3.46, 0.36, 25.56 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.08, residual support = 239.6: * O T HA LYS+ 112 - HG2 LYS+ 112 2.66 +/- 0.65 99.986% * 99.8459% (1.00 10.00 6.08 239.56) = 100.000% kept HB THR 46 - HG2 LYS+ 112 13.62 +/- 1.21 0.013% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HG2 LYS+ 112 17.74 +/- 1.05 0.002% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1430 (1.37, 0.36, 25.56 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.74, residual support = 239.6: * O T HB2 LYS+ 112 - HG2 LYS+ 112 2.67 +/- 0.21 99.880% * 98.3538% (1.00 10.00 6.74 239.56) = 100.000% kept HB3 PRO 93 - HG2 LYS+ 112 8.92 +/- 0.89 0.099% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HG2 LYS+ 112 17.20 +/- 0.85 0.002% * 0.9304% (0.95 10.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HG2 LYS+ 112 16.69 +/- 1.14 0.002% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG2 LYS+ 112 16.95 +/- 0.79 0.002% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG2 LYS+ 112 12.74 +/- 0.80 0.011% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG2 LYS+ 112 15.94 +/- 0.80 0.002% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HG2 LYS+ 112 21.39 +/- 0.70 0.000% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG2 LYS+ 112 19.39 +/- 0.42 0.001% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB LEU 98 - HG2 LYS+ 112 20.01 +/- 0.77 0.001% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG2 LYS+ 112 21.00 +/- 1.30 0.001% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HG2 LYS+ 112 26.91 +/- 1.47 0.000% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HG2 LYS+ 112 29.64 +/- 1.29 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 12 - HG2 LYS+ 112 28.84 +/- 1.60 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1431 (0.36, 0.36, 25.56 ppm): 1 diagonal assignment: * HG2 LYS+ 112 - HG2 LYS+ 112 (1.00) kept Peak 1432 (1.05, 0.36, 25.56 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 6.98, residual support = 239.6: * O T HG3 LYS+ 112 - HG2 LYS+ 112 1.75 +/- 0.00 99.997% * 99.8009% (1.00 10.00 6.98 239.56) = 100.000% kept HG LEU 63 - HG2 LYS+ 112 12.37 +/- 1.03 0.001% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HG2 LYS+ 112 11.20 +/- 0.56 0.002% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HG2 LYS+ 112 19.12 +/- 0.94 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HG2 LYS+ 112 23.22 +/- 0.83 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 1433 (1.20, 0.36, 25.56 ppm): 6 chemical-shift based assignments, quality = 0.885, support = 6.76, residual support = 239.6: * O T HD2 LYS+ 112 - HG2 LYS+ 112 2.89 +/- 0.24 44.634% * 56.6026% (1.00 10.00 6.59 239.56) = 51.408% kept O T HB3 LYS+ 112 - HG2 LYS+ 112 2.77 +/- 0.28 55.205% * 43.2573% (0.76 10.00 6.94 239.56) = 48.592% kept HG3 LYS+ 111 - HG2 LYS+ 112 7.76 +/- 0.55 0.152% * 0.0212% (0.38 1.00 0.02 26.79) = 0.000% QG2 THR 94 - HG2 LYS+ 112 12.29 +/- 0.69 0.009% * 0.0453% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HG2 LYS+ 112 23.94 +/- 0.97 0.000% * 0.0561% (0.99 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG2 LYS+ 112 22.23 +/- 0.87 0.000% * 0.0175% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 1434 (3.46, 1.05, 25.56 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 239.6: * O T HA LYS+ 112 - HG3 LYS+ 112 2.93 +/- 0.63 99.984% * 99.8459% (1.00 10.00 5.76 239.56) = 100.000% kept HB THR 46 - HG3 LYS+ 112 13.79 +/- 1.60 0.013% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HG3 LYS+ 112 18.12 +/- 0.83 0.003% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1435 (1.37, 1.05, 25.56 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 239.6: * O T HB2 LYS+ 112 - HG3 LYS+ 112 2.53 +/- 0.28 99.890% * 98.3538% (1.00 10.00 5.76 239.56) = 100.000% kept HB3 PRO 93 - HG3 LYS+ 112 9.05 +/- 1.03 0.091% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HG3 LYS+ 112 17.56 +/- 1.04 0.001% * 0.9304% (0.95 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 112 13.02 +/- 1.05 0.010% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HG3 LYS+ 112 17.01 +/- 1.33 0.002% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG3 LYS+ 112 17.23 +/- 0.92 0.002% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 112 16.20 +/- 0.90 0.002% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HG3 LYS+ 112 21.69 +/- 1.06 0.000% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 112 19.46 +/- 0.70 0.001% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB LEU 98 - HG3 LYS+ 112 20.30 +/- 0.88 0.001% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 112 21.31 +/- 1.28 0.000% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HG3 LYS+ 112 27.24 +/- 1.61 0.000% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HG3 LYS+ 112 29.98 +/- 1.23 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 12 - HG3 LYS+ 112 29.10 +/- 1.54 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.01 A, kept. Peak 1436 (0.36, 1.05, 25.56 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.98, residual support = 239.6: * O T HG2 LYS+ 112 - HG3 LYS+ 112 1.75 +/- 0.00 99.998% * 99.8441% (1.00 10.00 6.98 239.56) = 100.000% kept QB ALA 47 - HG3 LYS+ 112 12.53 +/- 0.91 0.001% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% QG1 VAL 42 - HG3 LYS+ 112 12.94 +/- 0.90 0.001% * 0.0834% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 1437 (1.05, 1.05, 25.56 ppm): 1 diagonal assignment: * HG3 LYS+ 112 - HG3 LYS+ 112 (1.00) kept Peak 1438 (1.20, 1.05, 25.56 ppm): 6 chemical-shift based assignments, quality = 0.973, support = 5.75, residual support = 239.6: * O T HD2 LYS+ 112 - HG3 LYS+ 112 2.46 +/- 0.16 67.224% * 78.8606% (1.00 10.00 5.59 239.56) = 88.563% kept O HB3 LYS+ 112 - HG3 LYS+ 112 2.78 +/- 0.14 32.686% * 20.9442% (0.76 1.00 6.95 239.56) = 11.436% kept HG3 LYS+ 111 - HG3 LYS+ 112 7.73 +/- 0.50 0.086% * 0.0296% (0.38 1.00 0.02 26.79) = 0.000% QG2 THR 94 - HG3 LYS+ 112 12.45 +/- 0.78 0.005% * 0.0631% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HG3 LYS+ 112 24.29 +/- 1.13 0.000% * 0.0782% (0.99 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG3 LYS+ 112 22.31 +/- 1.05 0.000% * 0.0243% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 1439 (3.46, 1.20, 29.98 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.55, residual support = 239.6: * T HA LYS+ 112 - HD2 LYS+ 112 3.94 +/- 0.36 99.942% * 99.8459% (1.00 10.00 5.55 239.56) = 100.000% kept HB THR 46 - HD2 LYS+ 112 14.84 +/- 1.77 0.046% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HD2 LYS+ 112 18.09 +/- 1.08 0.012% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 1440 (1.37, 1.20, 29.98 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.25, residual support = 239.6: * O T HB2 LYS+ 112 - HD2 LYS+ 112 3.47 +/- 0.59 99.671% * 98.3538% (1.00 10.00 6.25 239.56) = 100.000% kept HB3 PRO 93 - HD2 LYS+ 112 10.41 +/- 1.08 0.237% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HD2 LYS+ 112 18.11 +/- 0.69 0.007% * 0.9304% (0.95 10.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HD2 LYS+ 112 16.98 +/- 1.86 0.015% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HD2 LYS+ 112 18.01 +/- 1.10 0.007% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HD2 LYS+ 112 13.94 +/- 0.91 0.035% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 112 15.80 +/- 1.41 0.017% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HD2 LYS+ 112 22.48 +/- 0.85 0.002% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 84 - HD2 LYS+ 112 20.51 +/- 1.09 0.003% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB LEU 98 - HD2 LYS+ 112 20.90 +/- 0.71 0.003% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 112 22.00 +/- 1.18 0.002% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HD2 LYS+ 112 27.76 +/- 1.48 0.001% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HD2 LYS+ 112 30.51 +/- 1.11 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 12 - HD2 LYS+ 112 29.28 +/- 1.46 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 1441 (0.36, 1.20, 29.98 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.59, residual support = 239.6: * O T HG2 LYS+ 112 - HD2 LYS+ 112 2.89 +/- 0.24 99.976% * 99.8441% (1.00 10.00 6.59 239.56) = 100.000% kept QB ALA 47 - HD2 LYS+ 112 13.52 +/- 1.30 0.013% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% QG1 VAL 42 - HD2 LYS+ 112 13.48 +/- 0.59 0.011% * 0.0834% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 1442 (1.05, 1.20, 29.98 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.59, residual support = 239.6: * O T HG3 LYS+ 112 - HD2 LYS+ 112 2.46 +/- 0.16 99.982% * 99.8009% (1.00 10.00 5.59 239.56) = 100.000% kept HG LEU 63 - HD2 LYS+ 112 13.05 +/- 1.17 0.006% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HD2 LYS+ 112 12.21 +/- 1.30 0.011% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HD2 LYS+ 112 19.91 +/- 0.69 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HD2 LYS+ 112 24.28 +/- 1.02 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.44 A violated in 0 structures by 0.07 A, kept. Peak 1443 (1.20, 1.20, 29.98 ppm): 1 diagonal assignment: * HD2 LYS+ 112 - HD2 LYS+ 112 (1.00) kept Peak 1444 (4.37, 4.37, 57.38 ppm): 1 diagonal assignment: * HA ASP- 113 - HA ASP- 113 (1.00) kept Peak 1445 (2.68, 4.37, 57.38 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 2.0, residual support = 13.9: * O T QB ASP- 113 - HA ASP- 113 2.41 +/- 0.09 100.000% *100.0000% (1.00 10.00 2.00 13.86) = 100.000% kept Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 1446 (4.37, 2.68, 39.79 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 13.9: * O T HA ASP- 113 - QB ASP- 113 2.41 +/- 0.09 99.957% * 99.1713% (1.00 10.00 2.00 13.86) = 100.000% kept T HA PHE 59 - QB ASP- 113 10.50 +/- 0.24 0.015% * 0.5615% (0.57 10.00 0.02 0.02) = 0.000% HA ILE 56 - QB ASP- 113 9.59 +/- 0.23 0.026% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HA LEU 123 - QB ASP- 113 15.78 +/- 0.23 0.001% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QB ASP- 113 20.04 +/- 0.41 0.000% * 0.0828% (0.84 1.00 0.02 0.02) = 0.000% HA ASN 35 - QB ASP- 113 26.49 +/- 0.98 0.000% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 1447 (2.68, 2.68, 39.79 ppm): 1 diagonal assignment: * QB ASP- 113 - QB ASP- 113 (1.00) kept Peak 1448 (4.14, 4.14, 59.59 ppm): 2 diagonal assignments: * HA GLU- 114 - HA GLU- 114 (1.00) kept HA LEU 115 - HA LEU 115 (0.32) kept Peak 1449 (2.00, 4.14, 59.59 ppm): 22 chemical-shift based assignments, quality = 0.938, support = 3.2, residual support = 44.2: * O T QB GLU- 114 - HA GLU- 114 2.22 +/- 0.09 72.232% * 90.1022% (0.97 10.00 3.11 38.23) = 96.904% kept O T HB2 LEU 115 - HA LEU 115 2.67 +/- 0.13 24.370% * 8.5031% (0.09 10.00 6.29 232.78) = 3.085% kept T QB GLU- 114 - HA LEU 115 4.52 +/- 0.31 1.323% * 0.4147% (0.44 10.00 0.02 17.29) = 0.008% HB2 LYS+ 111 - HA GLU- 114 4.24 +/- 0.27 1.587% * 0.0678% (0.73 1.00 0.02 1.84) = 0.002% T HB2 LEU 115 - HA GLU- 114 5.62 +/- 0.06 0.284% * 0.1848% (0.20 10.00 0.02 17.29) = 0.001% HB2 LYS+ 111 - HA LEU 115 6.08 +/- 0.21 0.186% * 0.0312% (0.33 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA LEU 115 9.53 +/- 0.59 0.013% * 0.0096% (0.10 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA GLU- 114 13.09 +/- 0.66 0.002% * 0.0208% (0.22 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA LEU 115 17.55 +/- 0.60 0.000% * 0.0373% (0.40 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA LEU 115 18.40 +/- 0.60 0.000% * 0.0397% (0.42 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 114 20.79 +/- 0.81 0.000% * 0.0810% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA LEU 115 18.25 +/- 0.73 0.000% * 0.0344% (0.37 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA LEU 115 19.10 +/- 0.72 0.000% * 0.0344% (0.37 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA GLU- 114 22.75 +/- 0.66 0.000% * 0.0862% (0.92 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA GLU- 114 22.69 +/- 0.79 0.000% * 0.0748% (0.80 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLU- 114 22.90 +/- 0.70 0.000% * 0.0748% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA LEU 115 18.13 +/- 0.43 0.000% * 0.0177% (0.19 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLU- 114 21.63 +/- 0.52 0.000% * 0.0384% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA GLU- 114 31.51 +/- 0.57 0.000% * 0.0883% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LEU 115 27.89 +/- 0.49 0.000% * 0.0406% (0.44 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA LEU 115 22.55 +/- 0.85 0.000% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 114 26.53 +/- 0.88 0.000% * 0.0126% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 1450 (2.31, 4.14, 59.59 ppm): 14 chemical-shift based assignments, quality = 0.809, support = 3.8, residual support = 30.9: * O T QG GLU- 114 - HA GLU- 114 3.13 +/- 0.22 46.064% * 68.1764% (1.00 10.00 3.53 38.23) = 64.991% kept T QG GLU- 114 - HA LEU 115 3.44 +/- 1.15 53.918% * 31.3756% (0.46 10.00 4.29 17.29) = 35.009% kept HG2 PRO 52 - HA LEU 115 13.52 +/- 1.17 0.008% * 0.0216% (0.32 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 114 15.60 +/- 1.31 0.003% * 0.0469% (0.69 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HA GLU- 114 16.90 +/- 1.48 0.002% * 0.0682% (1.00 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HA LEU 115 15.18 +/- 1.13 0.004% * 0.0314% (0.46 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA LEU 115 20.41 +/- 0.65 0.001% * 0.0308% (0.45 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA GLU- 114 24.42 +/- 0.65 0.000% * 0.0670% (0.98 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 114 30.97 +/- 0.85 0.000% * 0.0682% (1.00 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA LEU 115 28.02 +/- 0.88 0.000% * 0.0314% (0.46 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA GLU- 114 33.07 +/- 0.67 0.000% * 0.0333% (0.49 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA LEU 115 29.58 +/- 0.57 0.000% * 0.0153% (0.22 1.00 0.02 0.02) = 0.000% QB MET 11 - HA GLU- 114 33.02 +/- 1.92 0.000% * 0.0233% (0.34 1.00 0.02 0.02) = 0.000% QB MET 11 - HA LEU 115 29.54 +/- 1.75 0.000% * 0.0107% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 1451 (4.14, 2.00, 29.90 ppm): 8 chemical-shift based assignments, quality = 0.961, support = 3.13, residual support = 38.0: * O T HA GLU- 114 - QB GLU- 114 2.22 +/- 0.09 98.177% * 59.0968% (0.97 10.00 3.11 38.23) = 98.747% kept T HA LEU 115 - QB GLU- 114 4.52 +/- 0.31 1.814% * 40.5940% (0.66 10.00 4.88 17.29) = 1.253% kept T HA ARG+ 54 - QB GLU- 114 14.26 +/- 0.41 0.001% * 0.1035% (0.17 10.00 0.02 0.02) = 0.000% HA CYS 53 - QB GLU- 114 11.15 +/- 0.46 0.007% * 0.0117% (0.19 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QB GLU- 114 17.94 +/- 0.67 0.000% * 0.0570% (0.93 1.00 0.02 0.02) = 0.000% HA ALA 34 - QB GLU- 114 21.15 +/- 0.57 0.000% * 0.0494% (0.81 1.00 0.02 0.02) = 0.000% HA ASN 28 - QB GLU- 114 22.34 +/- 0.86 0.000% * 0.0382% (0.62 1.00 0.02 0.02) = 0.000% HA THR 26 - QB GLU- 114 25.68 +/- 0.77 0.000% * 0.0494% (0.81 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 1452 (2.00, 2.00, 29.90 ppm): 1 diagonal assignment: * QB GLU- 114 - QB GLU- 114 (0.93) kept Peak 1453 (2.31, 2.00, 29.90 ppm): 7 chemical-shift based assignments, quality = 0.963, support = 3.63, residual support = 38.2: * O T QG GLU- 114 - QB GLU- 114 2.12 +/- 0.03 99.995% * 99.1187% (0.96 10.00 3.63 38.23) = 100.000% kept HG2 MET 92 - QB GLU- 114 13.21 +/- 1.34 0.002% * 0.0991% (0.96 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - QB GLU- 114 12.41 +/- 1.24 0.003% * 0.0682% (0.66 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - QB GLU- 114 20.52 +/- 0.76 0.000% * 0.0974% (0.95 1.00 0.02 0.02) = 0.000% T HG3 GLU- 25 - QB GLU- 114 28.26 +/- 0.77 0.000% * 0.4835% (0.47 10.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QB GLU- 114 27.34 +/- 0.87 0.000% * 0.0991% (0.96 1.00 0.02 0.02) = 0.000% QB MET 11 - QB GLU- 114 29.68 +/- 1.73 0.000% * 0.0339% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 1454 (4.14, 2.31, 37.32 ppm): 8 chemical-shift based assignments, quality = 0.859, support = 3.87, residual support = 28.9: * O T HA GLU- 114 - QG GLU- 114 3.13 +/- 0.22 46.051% * 59.1519% (1.00 10.00 3.53 38.23) = 55.438% kept T HA LEU 115 - QG GLU- 114 3.44 +/- 1.15 53.889% * 40.6319% (0.69 10.00 4.29 17.29) = 44.562% kept HA CYS 53 - QG GLU- 114 9.86 +/- 1.04 0.049% * 0.0117% (0.20 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QG GLU- 114 12.95 +/- 1.07 0.009% * 0.0104% (0.17 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QG GLU- 114 17.55 +/- 0.69 0.001% * 0.0571% (0.96 1.00 0.02 0.02) = 0.000% HA ALA 34 - QG GLU- 114 20.43 +/- 0.78 0.001% * 0.0494% (0.83 1.00 0.02 0.02) = 0.000% HA ASN 28 - QG GLU- 114 21.43 +/- 0.90 0.000% * 0.0383% (0.65 1.00 0.02 0.02) = 0.000% HA THR 26 - QG GLU- 114 24.57 +/- 1.01 0.000% * 0.0494% (0.83 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 1455 (2.00, 2.31, 37.32 ppm): 11 chemical-shift based assignments, quality = 0.955, support = 3.58, residual support = 37.5: * O T QB GLU- 114 - QG GLU- 114 2.12 +/- 0.03 73.652% * 89.3241% (0.96 10.00 3.63 38.23) = 98.107% kept HB2 LYS+ 111 - QG GLU- 114 2.76 +/- 0.36 19.155% * 4.9503% (0.72 1.00 1.47 1.84) = 1.414% kept HB2 LEU 115 - QG GLU- 114 3.62 +/- 1.14 7.186% * 4.4649% (0.20 1.00 4.88 17.29) = 0.478% HG3 PRO 58 - QG GLU- 114 10.72 +/- 1.14 0.006% * 0.0206% (0.22 1.00 0.02 0.02) = 0.000% T HB3 GLU- 25 - QG GLU- 114 25.83 +/- 1.03 0.000% * 0.8756% (0.94 10.00 0.02 0.02) = 0.000% HB ILE 19 - QG GLU- 114 18.63 +/- 0.89 0.000% * 0.0854% (0.92 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QG GLU- 114 18.66 +/- 1.13 0.000% * 0.0803% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QG GLU- 114 19.19 +/- 1.38 0.000% * 0.0741% (0.80 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QG GLU- 114 19.56 +/- 0.71 0.000% * 0.0741% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG GLU- 114 19.25 +/- 0.99 0.000% * 0.0381% (0.41 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG GLU- 114 21.92 +/- 1.13 0.000% * 0.0125% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1456 (2.31, 2.31, 37.32 ppm): 1 diagonal assignment: * QG GLU- 114 - QG GLU- 114 (1.00) kept Peak 1457 (4.12, 4.12, 59.41 ppm): 3 diagonal assignments: * HA LEU 115 - HA LEU 115 (0.70) kept HA ARG+ 54 - HA ARG+ 54 (0.43) kept HA GLU- 114 - HA GLU- 114 (0.08) kept Peak 1458 (1.98, 4.12, 59.41 ppm): 24 chemical-shift based assignments, quality = 0.672, support = 5.63, residual support = 193.1: * O T HB2 LEU 115 - HA LEU 115 2.67 +/- 0.13 21.425% * 87.6530% (0.84 10.00 6.29 232.78) = 78.461% kept O T QB GLU- 114 - HA GLU- 114 2.22 +/- 0.09 63.762% * 7.4021% (0.07 10.00 3.11 38.23) = 19.719% kept O HB3 ARG+ 54 - HA ARG+ 54 2.91 +/- 0.15 13.271% * 3.2542% (0.13 1.00 4.76 159.41) = 1.804% kept T QB GLU- 114 - HA LEU 115 4.52 +/- 0.31 1.142% * 0.2705% (0.26 10.00 0.02 17.29) = 0.013% T HB2 LEU 115 - HA GLU- 114 5.62 +/- 0.06 0.249% * 0.2398% (0.23 10.00 0.02 17.29) = 0.002% HG3 PRO 58 - HA ARG+ 54 6.46 +/- 0.60 0.126% * 0.0490% (0.47 1.00 0.02 0.02) = 0.000% T HB2 LEU 115 - HA ARG+ 54 11.16 +/- 0.32 0.004% * 0.4914% (0.47 10.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA LEU 115 9.53 +/- 0.59 0.011% * 0.0875% (0.83 1.00 0.02 0.02) = 0.000% T QB GLU- 114 - HA ARG+ 54 14.26 +/- 0.41 0.001% * 0.1517% (0.14 10.00 0.02 0.02) = 0.000% HB2 LEU 67 - HA LEU 115 13.23 +/- 0.92 0.002% * 0.0702% (0.67 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA LEU 115 14.23 +/- 0.85 0.001% * 0.0461% (0.44 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA GLU- 114 13.09 +/- 0.66 0.002% * 0.0239% (0.23 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA ARG+ 54 13.56 +/- 0.62 0.001% * 0.0259% (0.25 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA LEU 115 14.03 +/- 0.44 0.001% * 0.0244% (0.23 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA LEU 115 17.55 +/- 0.60 0.000% * 0.0393% (0.37 1.00 0.02 0.02) = 0.000% HB2 LEU 67 - HA GLU- 114 16.78 +/- 1.01 0.000% * 0.0192% (0.18 1.00 0.02 0.02) = 0.000% HB2 LEU 67 - HA ARG+ 54 18.98 +/- 1.12 0.000% * 0.0394% (0.37 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA LEU 115 18.40 +/- 0.60 0.000% * 0.0329% (0.31 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA ARG+ 54 18.38 +/- 0.63 0.000% * 0.0184% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA GLU- 114 18.90 +/- 0.88 0.000% * 0.0126% (0.12 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA GLU- 114 17.12 +/- 0.44 0.000% * 0.0067% (0.06 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA ARG+ 54 22.67 +/- 1.08 0.000% * 0.0220% (0.21 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 114 20.79 +/- 0.81 0.000% * 0.0108% (0.10 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA GLU- 114 22.75 +/- 0.66 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 1459 (1.48, 4.12, 59.41 ppm): 30 chemical-shift based assignments, quality = 0.34, support = 6.41, residual support = 232.8: O T HB3 LEU 115 - HA LEU 115 2.27 +/- 0.05 92.129% * 25.2077% (0.26 10.00 6.42 232.78) = 82.398% kept * O T HG LEU 115 - HA LEU 115 3.68 +/- 0.34 7.002% * 70.8443% (0.72 10.00 6.38 232.78) = 17.599% kept T HG LEU 115 - HA GLU- 114 6.12 +/- 0.61 0.282% * 0.1938% (0.20 10.00 0.02 17.29) = 0.002% T HB3 LEU 115 - HA GLU- 114 6.48 +/- 0.18 0.170% * 0.0690% (0.07 10.00 0.02 17.29) = 0.000% QB ALA 120 - HA LEU 115 7.62 +/- 0.11 0.064% * 0.0708% (0.72 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HA ARG+ 54 11.44 +/- 0.70 0.006% * 0.3972% (0.41 10.00 0.02 0.02) = 0.000% QB ALA 120 - HA GLU- 114 7.34 +/- 0.20 0.080% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA LEU 115 7.32 +/- 0.33 0.085% * 0.0182% (0.19 1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HA ARG+ 54 10.83 +/- 0.30 0.008% * 0.1413% (0.14 10.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HA LEU 115 15.04 +/- 0.42 0.001% * 0.8095% (0.83 10.00 0.02 0.02) = 0.000% T HG LEU 67 - HA LEU 115 13.77 +/- 1.85 0.003% * 0.3358% (0.34 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA GLU- 114 6.89 +/- 1.05 0.157% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HA LEU 115 13.34 +/- 0.36 0.002% * 0.2521% (0.26 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA ARG+ 54 12.44 +/- 0.71 0.004% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HA GLU- 114 17.59 +/- 0.44 0.000% * 0.2215% (0.23 10.00 0.02 0.02) = 0.000% T QG2 THR 26 - HA LEU 115 19.70 +/- 0.47 0.000% * 0.2786% (0.28 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LEU 115 15.00 +/- 0.71 0.001% * 0.0495% (0.51 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HA GLU- 114 15.92 +/- 0.51 0.001% * 0.0690% (0.07 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LEU 115 13.98 +/- 0.60 0.002% * 0.0227% (0.23 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HA ARG+ 54 23.03 +/- 0.72 0.000% * 0.4539% (0.46 10.00 0.02 0.02) = 0.000% T HG LEU 67 - HA ARG+ 54 20.07 +/- 1.22 0.000% * 0.1883% (0.19 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA ARG+ 54 14.13 +/- 0.91 0.002% * 0.0127% (0.13 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA ARG+ 54 16.87 +/- 0.19 0.001% * 0.0397% (0.41 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HA ARG+ 54 21.56 +/- 0.82 0.000% * 0.1413% (0.14 10.00 0.02 0.02) = 0.000% HG LEU 67 - HA GLU- 114 17.00 +/- 2.27 0.001% * 0.0092% (0.09 1.00 0.02 0.02) = 0.000% T QG2 THR 26 - HA GLU- 114 23.14 +/- 0.49 0.000% * 0.0762% (0.08 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HA ARG+ 54 18.20 +/- 0.80 0.000% * 0.0156% (0.16 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA GLU- 114 19.57 +/- 0.71 0.000% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA ARG+ 54 19.82 +/- 0.39 0.000% * 0.0102% (0.10 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA GLU- 114 18.32 +/- 0.68 0.000% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 1460 (0.43, 4.12, 59.41 ppm): 6 chemical-shift based assignments, quality = 0.826, support = 6.26, residual support = 229.5: * T QD1 LEU 115 - HA LEU 115 4.03 +/- 0.27 92.536% * 78.0672% (0.84 10.00 6.29 232.78) = 98.463% kept T QD1 LEU 115 - HA GLU- 114 6.57 +/- 0.21 5.239% * 21.3596% (0.23 10.00 4.32 17.29) = 1.525% kept T QD1 LEU 115 - HA ARG+ 54 7.76 +/- 0.45 2.040% * 0.4377% (0.47 10.00 0.02 0.02) = 0.012% QG1 VAL 75 - HA ARG+ 54 12.72 +/- 0.79 0.111% * 0.0414% (0.44 1.00 0.02 0.02) = 0.000% QG1 VAL 75 - HA LEU 115 14.09 +/- 0.59 0.056% * 0.0738% (0.79 1.00 0.02 0.02) = 0.000% QG1 VAL 75 - HA GLU- 114 16.99 +/- 0.63 0.018% * 0.0202% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.29 A, kept. Peak 1461 (0.59, 4.12, 59.41 ppm): 21 chemical-shift based assignments, quality = 0.806, support = 7.54, residual support = 232.7: * T QD2 LEU 115 - HA LEU 115 3.17 +/- 0.17 85.063% * 98.3778% (0.81 10.00 7.54 232.78) = 99.981% kept T QD2 LEU 115 - HA GLU- 114 5.90 +/- 0.38 2.637% * 0.2692% (0.22 10.00 0.02 17.29) = 0.008% QD1 LEU 63 - HA LEU 115 5.06 +/- 0.35 5.719% * 0.0964% (0.79 1.00 0.02 0.02) = 0.007% QD2 LEU 63 - HA LEU 115 5.40 +/- 0.82 5.797% * 0.0383% (0.31 1.00 0.02 0.02) = 0.003% T QD2 LEU 115 - HA ARG+ 54 9.41 +/- 0.27 0.129% * 0.5516% (0.45 10.00 0.02 0.02) = 0.001% QD1 LEU 63 - HA GLU- 114 8.53 +/- 0.37 0.236% * 0.0264% (0.22 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HA LEU 115 11.59 +/- 0.44 0.038% * 0.0779% (0.64 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HA GLU- 114 8.60 +/- 0.72 0.252% * 0.0105% (0.09 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HA ARG+ 54 11.53 +/- 0.55 0.040% * 0.0541% (0.44 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HA LEU 115 14.98 +/- 0.62 0.008% * 0.0964% (0.79 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HA ARG+ 54 12.37 +/- 1.25 0.032% * 0.0215% (0.18 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HA GLU- 114 12.29 +/- 0.38 0.026% * 0.0213% (0.17 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA ARG+ 54 16.00 +/- 0.87 0.006% * 0.0541% (0.44 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HA ARG+ 54 16.36 +/- 0.74 0.005% * 0.0541% (0.44 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 115 18.14 +/- 0.58 0.003% * 0.0964% (0.79 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 115 18.75 +/- 0.78 0.002% * 0.0315% (0.26 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HA GLU- 114 18.11 +/- 0.64 0.003% * 0.0264% (0.22 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA ARG+ 54 17.62 +/- 0.82 0.003% * 0.0176% (0.14 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HA ARG+ 54 20.64 +/- 0.57 0.001% * 0.0437% (0.36 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA GLU- 114 21.15 +/- 0.52 0.001% * 0.0264% (0.22 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA GLU- 114 21.29 +/- 0.87 0.001% * 0.0086% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 1 structures by 0.22 A, kept. Peak 1462 (4.12, 1.98, 42.01 ppm): 9 chemical-shift based assignments, quality = 0.835, support = 6.29, residual support = 232.8: * O T HA LEU 115 - HB2 LEU 115 2.67 +/- 0.13 98.790% * 98.0930% (0.84 10.00 6.29 232.78) = 99.995% kept T HA GLU- 114 - HB2 LEU 115 5.62 +/- 0.06 1.188% * 0.4006% (0.34 10.00 0.02 17.29) = 0.005% T HA ARG+ 54 - HB2 LEU 115 11.16 +/- 0.32 0.019% * 1.0841% (0.92 10.00 0.02 0.02) = 0.000% HA ALA 124 - HB2 LEU 115 16.61 +/- 0.50 0.002% * 0.0981% (0.84 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 LEU 115 21.22 +/- 0.86 0.000% * 0.0572% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 34 - HB2 LEU 115 22.89 +/- 0.47 0.000% * 0.0807% (0.69 1.00 0.02 0.02) = 0.000% HA ASN 28 - HB2 LEU 115 24.22 +/- 0.79 0.000% * 0.1019% (0.87 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 LEU 115 23.99 +/- 0.88 0.000% * 0.0483% (0.41 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB2 LEU 115 28.90 +/- 0.63 0.000% * 0.0362% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 1463 (1.98, 1.98, 42.01 ppm): 1 diagonal assignment: * HB2 LEU 115 - HB2 LEU 115 (1.00) kept Peak 1464 (1.48, 1.98, 42.01 ppm): 10 chemical-shift based assignments, quality = 0.432, support = 6.14, residual support = 232.8: O T HB3 LEU 115 - HB2 LEU 115 1.75 +/- 0.00 90.796% * 25.8976% (0.31 10.00 6.14 232.78) = 77.844% kept * O T HG LEU 115 - HB2 LEU 115 2.60 +/- 0.18 9.195% * 72.7830% (0.87 10.00 6.17 232.78) = 22.156% kept QB ALA 120 - HB2 LEU 115 9.05 +/- 0.27 0.005% * 0.0728% (0.87 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HB2 LEU 115 17.40 +/- 0.54 0.000% * 0.8316% (0.99 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 115 9.72 +/- 0.39 0.003% * 0.0187% (0.22 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HB2 LEU 115 15.68 +/- 0.47 0.000% * 0.2590% (0.31 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 LEU 115 15.33 +/- 0.81 0.000% * 0.0509% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 67 - HB2 LEU 115 15.73 +/- 1.62 0.000% * 0.0345% (0.41 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 115 14.62 +/- 0.59 0.000% * 0.0233% (0.28 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 115 20.33 +/- 0.64 0.000% * 0.0286% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1465 (0.43, 1.98, 42.01 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 232.8: * O T QD1 LEU 115 - HB2 LEU 115 2.28 +/- 0.23 99.998% * 99.9055% (1.00 10.00 6.00 232.78) = 100.000% kept QG1 VAL 75 - HB2 LEU 115 14.18 +/- 0.86 0.002% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 1466 (0.59, 1.98, 42.01 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 7.24, residual support = 232.8: * O T QD2 LEU 115 - HB2 LEU 115 3.03 +/- 0.36 97.849% * 99.5578% (0.97 10.00 7.24 232.78) = 99.998% kept QD1 LEU 63 - HB2 LEU 115 6.66 +/- 0.48 1.150% * 0.0976% (0.95 1.00 0.02 0.02) = 0.001% QD2 LEU 63 - HB2 LEU 115 7.10 +/- 0.93 0.976% * 0.0387% (0.38 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 LEU 115 13.77 +/- 0.49 0.014% * 0.0788% (0.76 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 LEU 115 15.99 +/- 0.73 0.006% * 0.0976% (0.95 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 115 18.34 +/- 0.82 0.003% * 0.0976% (0.95 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 115 18.98 +/- 1.00 0.002% * 0.0318% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1467 (4.12, 1.48, 26.92 ppm): 18 chemical-shift based assignments, quality = 0.714, support = 6.32, residual support = 227.4: * O T HA LEU 115 - HG LEU 115 3.68 +/- 0.34 92.489% * 69.7478% (0.72 10.00 6.38 232.78) = 97.525% kept T HA GLU- 114 - HG LEU 115 6.12 +/- 0.61 5.743% * 28.4836% (0.30 10.00 3.74 17.29) = 2.473% kept T HA ARG+ 54 - HG LEU 115 11.44 +/- 0.70 0.127% * 0.7708% (0.80 10.00 0.02 0.02) = 0.001% HA ALA 34 - HG LEU 40 8.76 +/- 0.86 0.737% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% T HA LEU 115 - HG LEU 40 13.34 +/- 0.36 0.046% * 0.2369% (0.25 10.00 0.02 0.02) = 0.000% HA1 GLY 101 - HG LEU 40 8.73 +/- 0.93 0.724% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% T HA GLU- 114 - HG LEU 40 15.92 +/- 0.51 0.015% * 0.0967% (0.10 10.00 0.02 0.02) = 0.000% HA ALA 124 - HG LEU 115 15.69 +/- 0.65 0.017% * 0.0697% (0.72 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG LEU 40 14.34 +/- 1.11 0.033% * 0.0237% (0.25 1.00 0.02 0.02) = 0.000% T HA ARG+ 54 - HG LEU 40 21.56 +/- 0.82 0.003% * 0.2618% (0.27 10.00 0.02 0.02) = 0.000% HA ASN 28 - HG LEU 40 14.94 +/- 0.96 0.026% * 0.0246% (0.26 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG LEU 40 14.02 +/- 0.70 0.034% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HG LEU 115 22.40 +/- 0.98 0.002% * 0.0406% (0.42 1.00 0.02 0.02) = 0.000% HA ALA 34 - HG LEU 115 23.61 +/- 1.04 0.001% * 0.0574% (0.60 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG LEU 115 25.60 +/- 0.95 0.001% * 0.0724% (0.75 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG LEU 115 25.66 +/- 0.65 0.001% * 0.0343% (0.36 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG LEU 40 25.95 +/- 1.17 0.001% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG LEU 115 29.70 +/- 1.21 0.000% * 0.0258% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.02 A, kept. Peak 1468 (1.98, 1.48, 26.92 ppm): 16 chemical-shift based assignments, quality = 0.867, support = 6.17, residual support = 232.8: * O T HB2 LEU 115 - HG LEU 115 2.60 +/- 0.18 98.023% * 98.2266% (0.87 10.00 6.17 232.78) = 99.997% kept T HB2 LEU 67 - HG LEU 40 6.65 +/- 1.17 0.755% * 0.2671% (0.24 10.00 0.02 0.02) = 0.002% HG3 PRO 58 - HG LEU 115 7.13 +/- 0.92 0.403% * 0.0980% (0.87 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 115 5.97 +/- 0.43 0.720% * 0.0303% (0.27 1.00 0.02 17.29) = 0.000% T HB2 LEU 67 - HG LEU 115 14.96 +/- 1.26 0.004% * 0.7865% (0.69 10.00 0.02 0.02) = 0.000% T HB2 LEU 115 - HG LEU 40 15.68 +/- 0.47 0.002% * 0.3336% (0.29 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 40 10.95 +/- 1.98 0.044% * 0.0150% (0.13 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG LEU 115 12.19 +/- 0.57 0.011% * 0.0273% (0.24 1.00 0.02 0.02) = 0.000% HB VAL 18 - HG LEU 40 12.04 +/- 1.79 0.016% * 0.0176% (0.16 1.00 0.02 0.02) = 0.000% HB VAL 18 - HG LEU 115 15.25 +/- 1.09 0.003% * 0.0517% (0.46 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG LEU 40 12.19 +/- 0.94 0.012% * 0.0125% (0.11 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 40 14.27 +/- 0.60 0.004% * 0.0103% (0.09 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 115 18.77 +/- 0.99 0.001% * 0.0440% (0.39 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG LEU 115 20.16 +/- 1.22 0.001% * 0.0369% (0.33 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 40 19.14 +/- 0.74 0.001% * 0.0333% (0.29 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG LEU 40 23.76 +/- 0.67 0.000% * 0.0093% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.03 A, kept. Peak 1469 (1.48, 1.48, 26.92 ppm): 2 diagonal assignments: * HG LEU 115 - HG LEU 115 (0.75) kept HG LEU 40 - HG LEU 40 (0.09) kept Peak 1470 (0.43, 1.48, 26.92 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 6.1, residual support = 232.8: * O T QD1 LEU 115 - HG LEU 115 2.12 +/- 0.01 99.997% * 99.5358% (0.87 10.00 6.10 232.78) = 100.000% kept T QD1 LEU 115 - HG LEU 40 14.09 +/- 0.74 0.001% * 0.3381% (0.29 10.00 0.02 0.02) = 0.000% QG1 VAL 75 - HG LEU 115 15.58 +/- 0.74 0.001% * 0.0942% (0.82 1.00 0.02 0.02) = 0.000% QG1 VAL 75 - HG LEU 40 14.13 +/- 0.93 0.001% * 0.0320% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 1471 (0.59, 1.48, 26.92 ppm): 14 chemical-shift based assignments, quality = 0.837, support = 7.31, residual support = 232.8: * O T QD2 LEU 115 - HG LEU 115 2.09 +/- 0.01 95.478% * 99.0740% (0.84 10.00 7.31 232.78) = 99.999% kept QD1 LEU 104 - HG LEU 40 4.55 +/- 1.17 3.919% * 0.0266% (0.23 1.00 0.02 0.02) = 0.001% QD1 LEU 63 - HG LEU 115 7.13 +/- 0.91 0.102% * 0.0971% (0.82 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HG LEU 115 7.14 +/- 1.36 0.224% * 0.0385% (0.33 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HG LEU 40 6.66 +/- 0.63 0.112% * 0.0330% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HG LEU 40 6.86 +/- 1.31 0.145% * 0.0131% (0.11 1.00 0.02 0.02) = 0.000% T QD2 LEU 115 - HG LEU 40 12.80 +/- 0.62 0.002% * 0.3365% (0.28 10.00 0.02 0.02) = 0.000% QD1 LEU 73 - HG LEU 40 9.46 +/- 1.01 0.015% * 0.0330% (0.28 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HG LEU 115 14.21 +/- 0.49 0.001% * 0.0785% (0.66 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HG LEU 115 16.99 +/- 0.95 0.000% * 0.0971% (0.82 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 40 16.39 +/- 1.11 0.000% * 0.0330% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 115 19.64 +/- 0.78 0.000% * 0.0971% (0.82 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG LEU 115 20.47 +/- 0.87 0.000% * 0.0317% (0.27 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG LEU 40 17.24 +/- 1.02 0.000% * 0.0108% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 1472 (4.12, 0.43, 25.13 ppm): 9 chemical-shift based assignments, quality = 0.824, support = 6.24, residual support = 227.9: * T HA LEU 115 - QD1 LEU 115 4.03 +/- 0.27 92.641% * 70.2377% (0.84 10.00 6.29 232.78) = 97.717% kept T HA GLU- 114 - QD1 LEU 115 6.57 +/- 0.21 5.245% * 28.6837% (0.34 10.00 4.32 17.29) = 2.259% kept T HA ARG+ 54 - QD1 LEU 115 7.76 +/- 0.45 2.042% * 0.7762% (0.92 10.00 0.02 0.02) = 0.024% HA ALA 124 - QD1 LEU 115 14.55 +/- 0.80 0.043% * 0.0702% (0.84 1.00 0.02 0.02) = 0.000% HA ALA 34 - QD1 LEU 115 19.81 +/- 0.77 0.007% * 0.0578% (0.69 1.00 0.02 0.02) = 0.000% HA ASN 28 - QD1 LEU 115 20.97 +/- 0.59 0.005% * 0.0729% (0.87 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QD1 LEU 115 19.14 +/- 0.93 0.008% * 0.0409% (0.49 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QD1 LEU 115 20.13 +/- 0.51 0.006% * 0.0346% (0.41 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QD1 LEU 115 24.99 +/- 0.84 0.002% * 0.0260% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1473 (1.98, 0.43, 25.13 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 232.8: * O T HB2 LEU 115 - QD1 LEU 115 2.28 +/- 0.23 96.687% * 99.6279% (1.00 10.00 6.00 232.78) = 99.997% kept HG3 PRO 58 - QD1 LEU 115 4.43 +/- 0.54 2.861% * 0.0994% (1.00 1.00 0.02 0.02) = 0.003% QB GLU- 114 - QD1 LEU 115 5.86 +/- 0.17 0.391% * 0.0307% (0.31 1.00 0.02 17.29) = 0.000% HB3 ARG+ 54 - QD1 LEU 115 8.40 +/- 0.65 0.043% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 67 - QD1 LEU 115 12.75 +/- 1.03 0.008% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 18 - QD1 LEU 115 11.95 +/- 0.62 0.008% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD1 LEU 115 15.95 +/- 0.89 0.002% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD1 LEU 115 16.19 +/- 0.73 0.001% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 1474 (1.48, 0.43, 25.13 ppm): 10 chemical-shift based assignments, quality = 0.799, support = 6.11, residual support = 232.8: * O T HG LEU 115 - QD1 LEU 115 2.12 +/- 0.01 71.916% * 72.7830% (0.87 10.00 6.10 232.78) = 87.817% kept O T HB3 LEU 115 - QD1 LEU 115 2.48 +/- 0.09 28.039% * 25.8976% (0.31 10.00 6.14 232.78) = 12.183% kept QB ALA 120 - QD1 LEU 115 8.10 +/- 0.48 0.026% * 0.0728% (0.87 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - QD1 LEU 115 15.44 +/- 0.68 0.000% * 0.8316% (0.99 10.00 0.02 0.02) = 0.000% T HG LEU 40 - QD1 LEU 115 14.09 +/- 0.74 0.001% * 0.2590% (0.31 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD1 LEU 115 9.58 +/- 0.55 0.009% * 0.0187% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD1 LEU 115 12.44 +/- 0.84 0.002% * 0.0509% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 115 11.11 +/- 0.84 0.004% * 0.0233% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD1 LEU 115 13.33 +/- 1.15 0.001% * 0.0345% (0.41 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 115 17.03 +/- 0.49 0.000% * 0.0286% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 1475 (0.43, 0.43, 25.13 ppm): 1 diagonal assignment: * QD1 LEU 115 - QD1 LEU 115 (1.00) kept Peak 1476 (0.59, 0.43, 25.13 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 7.24, residual support = 232.8: * O T QD2 LEU 115 - QD1 LEU 115 2.05 +/- 0.04 99.495% * 99.5578% (0.97 10.00 7.24 232.78) = 100.000% kept QD1 LEU 63 - QD1 LEU 115 6.09 +/- 0.83 0.321% * 0.0976% (0.95 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - QD1 LEU 115 6.33 +/- 0.97 0.179% * 0.0387% (0.38 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - QD1 LEU 115 12.72 +/- 0.55 0.002% * 0.0788% (0.76 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - QD1 LEU 115 13.78 +/- 0.67 0.001% * 0.0976% (0.95 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QD1 LEU 115 15.56 +/- 0.60 0.001% * 0.0976% (0.95 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QD1 LEU 115 16.36 +/- 0.56 0.000% * 0.0318% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 1477 (4.12, 0.59, 23.43 ppm): 9 chemical-shift based assignments, quality = 0.806, support = 7.54, residual support = 232.7: * T HA LEU 115 - QD2 LEU 115 3.17 +/- 0.17 96.714% * 98.0930% (0.81 10.00 7.54 232.78) = 99.985% kept T HA GLU- 114 - QD2 LEU 115 5.90 +/- 0.38 3.099% * 0.4006% (0.33 10.00 0.02 17.29) = 0.013% T HA ARG+ 54 - QD2 LEU 115 9.41 +/- 0.27 0.149% * 1.0841% (0.89 10.00 0.02 0.02) = 0.002% HA ALA 124 - QD2 LEU 115 12.24 +/- 0.46 0.030% * 0.0981% (0.81 1.00 0.02 0.02) = 0.000% HA ALA 34 - QD2 LEU 115 18.92 +/- 0.69 0.002% * 0.0807% (0.66 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QD2 LEU 115 18.38 +/- 0.81 0.003% * 0.0572% (0.47 1.00 0.02 0.02) = 0.000% HA ASN 28 - QD2 LEU 115 21.00 +/- 0.69 0.001% * 0.1019% (0.84 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QD2 LEU 115 21.66 +/- 0.59 0.001% * 0.0483% (0.40 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QD2 LEU 115 24.04 +/- 0.81 0.001% * 0.0362% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 1 structures by 0.23 A, kept. Peak 1478 (1.98, 0.59, 23.43 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 7.24, residual support = 232.8: * O T HB2 LEU 115 - QD2 LEU 115 3.03 +/- 0.36 92.326% * 99.6279% (0.97 10.00 7.24 232.78) = 99.993% kept HG3 PRO 58 - QD2 LEU 115 5.14 +/- 0.58 5.770% * 0.0994% (0.96 1.00 0.02 0.02) = 0.006% QB GLU- 114 - QD2 LEU 115 5.94 +/- 0.38 1.737% * 0.0307% (0.30 1.00 0.02 17.29) = 0.001% HB2 LEU 67 - QD2 LEU 115 11.29 +/- 0.88 0.047% * 0.0798% (0.77 1.00 0.02 0.02) = 0.000% HB VAL 18 - QD2 LEU 115 11.74 +/- 0.71 0.037% * 0.0524% (0.51 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD2 LEU 115 10.33 +/- 0.28 0.067% * 0.0277% (0.27 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD2 LEU 115 14.26 +/- 0.73 0.011% * 0.0447% (0.43 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD2 LEU 115 16.00 +/- 0.88 0.005% * 0.0374% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1479 (1.48, 0.59, 23.43 ppm): 10 chemical-shift based assignments, quality = 0.769, support = 7.31, residual support = 232.8: * O T HG LEU 115 - QD2 LEU 115 2.09 +/- 0.01 71.046% * 72.7830% (0.84 10.00 7.31 232.78) = 87.394% kept O T HB3 LEU 115 - QD2 LEU 115 2.51 +/- 0.35 28.801% * 25.8976% (0.30 10.00 7.34 232.78) = 12.606% kept QB ALA 120 - QD2 LEU 115 6.16 +/- 0.18 0.111% * 0.0728% (0.84 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - QD2 LEU 115 14.07 +/- 0.68 0.001% * 0.8316% (0.96 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD2 LEU 115 7.70 +/- 0.30 0.029% * 0.0187% (0.21 1.00 0.02 0.02) = 0.000% T HG LEU 40 - QD2 LEU 115 12.80 +/- 0.62 0.001% * 0.2590% (0.30 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 115 10.22 +/- 0.76 0.006% * 0.0233% (0.27 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD2 LEU 115 11.73 +/- 1.61 0.003% * 0.0345% (0.40 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD2 LEU 115 12.87 +/- 0.92 0.001% * 0.0509% (0.59 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD2 LEU 115 17.26 +/- 0.68 0.000% * 0.0286% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 1480 (0.43, 0.59, 23.43 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 7.24, residual support = 232.8: * O T QD1 LEU 115 - QD2 LEU 115 2.05 +/- 0.04 99.998% * 99.9055% (0.97 10.00 7.24 232.78) = 100.000% kept QG1 VAL 75 - QD2 LEU 115 13.06 +/- 0.66 0.002% * 0.0945% (0.91 1.00 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.00 A, kept. Peak 1481 (0.59, 0.59, 23.43 ppm): 1 diagonal assignment: * QD2 LEU 115 - QD2 LEU 115 (0.93) kept Peak 1482 (4.01, 4.01, 60.31 ppm): 1 diagonal assignment: * HA GLN 116 - HA GLN 116 (1.00) kept Peak 1483 (2.37, 4.01, 60.31 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 123.1: * O T HB2 GLN 116 - HA GLN 116 2.89 +/- 0.08 99.553% * 98.6426% (1.00 10.00 5.31 123.14) = 100.000% kept HB2 PRO 58 - HA GLN 116 7.65 +/- 1.05 0.429% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HA GLN 116 12.39 +/- 0.30 0.017% * 0.0952% (0.97 1.00 0.02 0.02) = 0.000% T HB2 GLU- 100 - HA GLN 116 22.21 +/- 0.68 0.001% * 0.9669% (0.98 10.00 0.02 0.02) = 0.000% T QG GLN 32 - HA GLN 116 26.03 +/- 0.64 0.000% * 0.1952% (0.20 10.00 0.02 0.02) = 0.000% QG GLU- 79 - HA GLN 116 22.26 +/- 0.88 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.09 A, kept. Peak 1484 (2.54, 4.01, 60.31 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.21, residual support = 123.1: * O T HG2 GLN 116 - HA GLN 116 2.23 +/- 0.42 99.981% * 99.8732% (1.00 10.00 5.21 123.14) = 100.000% kept HB3 PHE 95 - HA GLN 116 10.38 +/- 0.37 0.019% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% HG2 GLU- 25 - HA GLN 116 31.98 +/- 0.61 0.000% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.03 A, kept. Peak 1485 (4.01, 2.37, 29.51 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 123.1: * O T HA GLN 116 - HB2 GLN 116 2.89 +/- 0.08 99.996% * 98.1197% (1.00 10.00 5.31 123.14) = 100.000% kept HA VAL 70 - HB2 GLN 116 20.42 +/- 0.38 0.001% * 0.0981% (1.00 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 GLN 116 19.32 +/- 0.60 0.001% * 0.0674% (0.69 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HB2 GLN 116 29.55 +/- 0.46 0.000% * 0.8511% (0.87 10.00 0.02 0.02) = 0.000% T HA GLU- 29 - HB2 GLN 116 31.38 +/- 0.60 0.000% * 0.7125% (0.73 10.00 0.02 0.02) = 0.000% HA1 GLY 16 - HB2 GLN 116 20.36 +/- 0.70 0.001% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 GLN 116 22.61 +/- 1.21 0.000% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HB2 GLN 116 27.62 +/- 0.88 0.000% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 GLN 116 32.02 +/- 0.75 0.000% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 1486 (2.37, 2.37, 29.51 ppm): 1 diagonal assignment: * HB2 GLN 116 - HB2 GLN 116 (1.00) kept Peak 1487 (2.54, 2.37, 29.51 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.78, residual support = 123.1: * O T HG2 GLN 116 - HB2 GLN 116 2.77 +/- 0.10 99.983% * 99.8732% (1.00 10.00 5.78 123.14) = 100.000% kept HB3 PHE 95 - HB2 GLN 116 11.86 +/- 0.34 0.017% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% HG2 GLU- 25 - HB2 GLN 116 33.83 +/- 0.63 0.000% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.27 A, kept. Peak 1488 (4.01, 2.54, 34.75 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.21, residual support = 123.1: * O T HA GLN 116 - HG2 GLN 116 2.23 +/- 0.42 99.998% * 99.5202% (1.00 10.00 5.21 123.14) = 100.000% kept HA VAL 70 - HG2 GLN 116 19.30 +/- 0.49 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG2 GLN 116 17.92 +/- 0.82 0.001% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HG2 GLN 116 18.56 +/- 0.86 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA SER 48 - HG2 GLN 116 22.19 +/- 1.41 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 GLN 116 28.63 +/- 0.60 0.000% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HG2 GLN 116 26.56 +/- 0.85 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HG2 GLN 116 30.66 +/- 0.78 0.000% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG2 GLN 116 31.97 +/- 0.93 0.000% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1489 (2.37, 2.54, 34.75 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.78, residual support = 123.1: * O T HB2 GLN 116 - HG2 GLN 116 2.77 +/- 0.10 99.316% * 99.6852% (1.00 10.00 5.78 123.14) = 100.000% kept HB2 PRO 58 - HG2 GLN 116 7.19 +/- 2.00 0.678% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HG2 GLN 116 14.31 +/- 0.32 0.005% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HG2 GLN 116 24.11 +/- 0.68 0.000% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HG2 GLN 116 22.99 +/- 1.17 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QG GLN 32 - HG2 GLN 116 27.54 +/- 0.73 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.28 A, kept. Peak 1490 (2.54, 2.54, 34.75 ppm): 1 diagonal assignment: * HG2 GLN 116 - HG2 GLN 116 (1.00) kept Peak 1491 (4.24, 4.24, 61.69 ppm): 1 diagonal assignment: * HA SER 117 - HA SER 117 (1.00) kept Peak 1492 (3.93, 4.24, 61.69 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 1.86, residual support = 17.6: * O T QB SER 117 - HA SER 117 2.42 +/- 0.10 99.011% * 97.9248% (1.00 10.00 1.86 17.57) = 99.999% kept HA LYS+ 121 - HA SER 117 6.16 +/- 0.34 0.386% * 0.0878% (0.84 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA SER 117 5.70 +/- 0.14 0.596% * 0.0432% (0.41 1.00 0.02 6.04) = 0.000% HA PHE 60 - HA SER 117 12.38 +/- 0.55 0.006% * 0.0637% (0.61 1.00 0.02 0.02) = 0.000% T HA2 GLY 51 - HA SER 117 22.10 +/- 0.38 0.000% * 0.9423% (0.90 10.00 0.02 0.02) = 0.000% T QB SER 48 - HA SER 117 24.62 +/- 0.59 0.000% * 0.6797% (0.65 10.00 0.02 0.02) = 0.000% HB THR 94 - HA SER 117 17.57 +/- 0.39 0.001% * 0.0803% (0.76 1.00 0.02 0.02) = 0.000% T QB SER 85 - HA SER 117 30.07 +/- 0.54 0.000% * 0.1621% (0.15 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA SER 117 20.98 +/- 0.82 0.000% * 0.0162% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 1493 (4.24, 3.93, 63.04 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 1.86, residual support = 17.6: * O T HA SER 117 - QB SER 117 2.42 +/- 0.10 99.925% * 99.0657% (1.00 10.00 1.86 17.57) = 100.000% kept T HA1 GLY 51 - QB SER 48 8.69 +/- 0.68 0.055% * 0.0427% (0.04 10.00 0.02 0.02) = 0.000% HA ASP- 62 - QB SER 117 12.76 +/- 0.33 0.005% * 0.0602% (0.57 1.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 117 13.85 +/- 0.35 0.003% * 0.0399% (0.38 1.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 48 12.08 +/- 0.76 0.008% * 0.0104% (0.10 1.00 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 117 18.94 +/- 0.61 0.000% * 0.1640% (0.15 10.00 0.02 0.02) = 0.000% T HA SER 117 - QB SER 48 24.62 +/- 0.59 0.000% * 0.2764% (0.26 10.00 0.02 0.02) = 0.000% HB THR 26 - QB SER 85 14.98 +/- 0.64 0.002% * 0.0131% (0.12 1.00 0.02 0.02) = 0.000% HB THR 26 - QB SER 48 16.55 +/- 0.64 0.001% * 0.0221% (0.21 1.00 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 85 18.75 +/- 0.89 0.000% * 0.0253% (0.02 10.00 0.02 0.02) = 0.000% HA ASP- 62 - QB SER 48 19.91 +/- 0.86 0.000% * 0.0156% (0.15 1.00 0.02 0.02) = 0.000% T HA SER 117 - QB SER 85 30.07 +/- 0.54 0.000% * 0.1640% (0.15 10.00 0.02 0.02) = 0.000% HB THR 26 - QB SER 117 27.01 +/- 0.65 0.000% * 0.0851% (0.80 1.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 85 20.54 +/- 0.48 0.000% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HA ASP- 62 - QB SER 85 27.35 +/- 0.33 0.000% * 0.0093% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 1494 (3.93, 3.93, 63.04 ppm): 3 diagonal assignments: * QB SER 117 - QB SER 117 (1.00) kept QB SER 48 - QB SER 48 (0.17) kept QB SER 85 - QB SER 85 (0.02) kept Peak 1497 (3.69, 3.69, 66.88 ppm): 1 diagonal assignment: * HA ILE 119 - HA ILE 119 (1.00) kept Peak 1498 (2.03, 3.69, 66.88 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 6.5, residual support = 252.2: * O T HB ILE 119 - HA ILE 119 2.99 +/- 0.05 99.921% * 99.2403% (0.87 10.00 6.50 252.22) = 100.000% kept HB2 LYS+ 111 - HA ILE 119 11.59 +/- 0.37 0.030% * 0.0557% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA ILE 119 13.13 +/- 0.64 0.015% * 0.0916% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA ILE 119 13.80 +/- 0.36 0.010% * 0.0740% (0.65 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA ILE 119 15.55 +/- 0.62 0.005% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA ILE 119 14.59 +/- 0.54 0.008% * 0.0318% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA ILE 119 16.02 +/- 0.54 0.004% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA ILE 119 18.38 +/- 0.48 0.002% * 0.1056% (0.92 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA ILE 119 17.47 +/- 0.47 0.003% * 0.0648% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA ILE 119 19.31 +/- 0.68 0.001% * 0.0992% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA ILE 119 21.17 +/- 0.79 0.001% * 0.1144% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA ILE 119 28.29 +/- 0.44 0.000% * 0.0285% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1499 (0.96, 3.69, 66.88 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 6.82, residual support = 252.2: * O T QG2 ILE 119 - HA ILE 119 2.52 +/- 0.19 98.667% * 99.7168% (1.00 10.00 6.82 252.22) = 100.000% kept QD1 LEU 67 - HA ILE 119 6.59 +/- 2.10 1.229% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HA ILE 119 8.53 +/- 0.52 0.076% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HA ILE 119 13.25 +/- 0.50 0.006% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HA ILE 119 11.13 +/- 0.44 0.016% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HA ILE 119 13.66 +/- 0.41 0.004% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA ILE 119 16.05 +/- 0.72 0.002% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 1500 (2.26, 3.69, 66.88 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 6.24, residual support = 252.2: * O T HG12 ILE 119 - HA ILE 119 3.16 +/- 0.60 99.264% * 99.4466% (1.00 10.00 6.24 252.22) = 100.000% kept HB2 ASP- 105 - HA ILE 119 7.80 +/- 0.55 0.594% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA ILE 119 11.59 +/- 0.48 0.064% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA ILE 119 11.69 +/- 0.49 0.060% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HA ILE 119 15.82 +/- 0.82 0.010% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA ILE 119 19.77 +/- 1.15 0.002% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA ILE 119 20.32 +/- 1.04 0.002% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA ILE 119 23.53 +/- 0.55 0.001% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ILE 119 24.70 +/- 0.57 0.001% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA ILE 119 21.07 +/- 0.59 0.002% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB MET 11 - HA ILE 119 25.93 +/- 1.94 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.05 A, kept. Peak 1501 (1.12, 3.69, 66.88 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.01, residual support = 252.2: * O T HG13 ILE 119 - HA ILE 119 2.48 +/- 0.11 98.571% * 99.6771% (1.00 10.00 6.01 252.22) = 100.000% kept QG1 VAL 107 - HA ILE 119 5.42 +/- 0.32 1.016% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HA ILE 119 7.22 +/- 0.39 0.174% * 0.0308% (0.31 1.00 0.02 0.63) = 0.000% QG2 VAL 107 - HA ILE 119 6.90 +/- 0.29 0.226% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA ILE 119 11.78 +/- 1.67 0.012% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 20 - HA ILE 119 16.47 +/- 0.50 0.001% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA ILE 119 20.29 +/- 0.92 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HA ILE 119 20.62 +/- 1.36 0.000% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 1502 (1.02, 3.69, 66.88 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.9, residual support = 252.2: * T QD1 ILE 119 - HA ILE 119 3.35 +/- 0.32 99.694% * 99.2846% (0.97 10.00 5.90 252.22) = 100.000% kept HB2 LEU 104 - HA ILE 119 9.64 +/- 0.37 0.217% * 0.0747% (0.73 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HA ILE 119 11.30 +/- 0.32 0.083% * 0.0582% (0.57 1.00 0.02 0.02) = 0.000% T HB VAL 75 - HA ILE 119 16.95 +/- 0.48 0.007% * 0.5824% (0.57 10.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.24 A, kept. Peak 1503 (3.69, 2.03, 38.31 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 6.48, residual support = 247.9: * O T HA ILE 119 - HB ILE 119 2.99 +/- 0.05 97.926% * 50.8167% (0.87 10.00 6.50 252.22) = 98.005% kept T HA THR 118 - HB ILE 119 5.69 +/- 0.14 2.065% * 49.0416% (0.84 10.00 5.25 35.54) = 1.995% kept HA2 GLY 109 - HB ILE 119 14.72 +/- 0.55 0.007% * 0.0369% (0.63 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HB ILE 119 24.09 +/- 0.79 0.000% * 0.0504% (0.86 1.00 0.02 0.02) = 0.000% HA ALA 84 - HB ILE 119 26.21 +/- 0.57 0.000% * 0.0456% (0.78 1.00 0.02 0.02) = 0.000% HA VAL 75 - HB ILE 119 20.38 +/- 0.55 0.001% * 0.0089% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1504 (2.03, 2.03, 38.31 ppm): 1 diagonal assignment: * HB ILE 119 - HB ILE 119 (0.75) kept Peak 1505 (0.96, 2.03, 38.31 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 6.31, residual support = 252.2: * O T QG2 ILE 119 - HB ILE 119 2.12 +/- 0.01 99.953% * 99.7168% (0.87 10.00 6.31 252.22) = 100.000% kept QD1 LEU 67 - HB ILE 119 8.82 +/- 1.88 0.038% * 0.0197% (0.17 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HB ILE 119 10.99 +/- 0.50 0.005% * 0.0175% (0.15 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HB ILE 119 15.07 +/- 0.54 0.001% * 0.0943% (0.82 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HB ILE 119 12.85 +/- 0.47 0.002% * 0.0277% (0.24 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB ILE 119 15.81 +/- 0.41 0.001% * 0.0865% (0.75 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB ILE 119 17.26 +/- 0.86 0.000% * 0.0374% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 1506 (2.26, 2.03, 38.31 ppm): 11 chemical-shift based assignments, quality = 0.867, support = 5.75, residual support = 252.2: * O T HG12 ILE 119 - HB ILE 119 2.35 +/- 0.16 99.961% * 99.4466% (0.87 10.00 5.75 252.22) = 100.000% kept HB2 ASP- 105 - HB ILE 119 9.45 +/- 0.58 0.031% * 0.0307% (0.27 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB ILE 119 13.23 +/- 0.53 0.004% * 0.0643% (0.56 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB ILE 119 13.81 +/- 0.48 0.003% * 0.0760% (0.66 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB ILE 119 17.81 +/- 0.81 0.001% * 0.0523% (0.46 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB ILE 119 19.78 +/- 1.44 0.000% * 0.0683% (0.60 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB ILE 119 22.03 +/- 1.03 0.000% * 0.0683% (0.60 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB ILE 119 23.99 +/- 0.56 0.000% * 0.0831% (0.72 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB ILE 119 27.20 +/- 0.65 0.000% * 0.0796% (0.69 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB ILE 119 22.15 +/- 0.69 0.000% * 0.0153% (0.13 1.00 0.02 0.02) = 0.000% QB MET 11 - HB ILE 119 27.89 +/- 1.85 0.000% * 0.0153% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 1507 (1.12, 2.03, 38.31 ppm): 8 chemical-shift based assignments, quality = 0.867, support = 5.54, residual support = 252.2: * O T HG13 ILE 119 - HB ILE 119 2.93 +/- 0.08 97.319% * 99.4020% (0.87 10.00 5.55 252.22) = 99.996% kept T QG1 VAL 107 - HB ILE 119 5.91 +/- 0.42 1.714% * 0.1534% (0.13 10.00 0.02 0.02) = 0.003% T QG2 VAL 107 - HB ILE 119 6.91 +/- 0.43 0.647% * 0.1534% (0.13 10.00 0.02 0.02) = 0.001% HD3 LYS+ 112 - HB ILE 119 9.57 +/- 1.84 0.142% * 0.0523% (0.46 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HB ILE 119 8.42 +/- 0.16 0.175% * 0.0307% (0.27 1.00 0.02 0.63) = 0.000% QB ALA 20 - HB ILE 119 17.74 +/- 0.65 0.002% * 0.0683% (0.60 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB ILE 119 23.04 +/- 0.96 0.000% * 0.0992% (0.87 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HB ILE 119 22.30 +/- 1.43 0.001% * 0.0409% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 1508 (1.02, 2.03, 38.31 ppm): 4 chemical-shift based assignments, quality = 0.837, support = 5.44, residual support = 252.2: * O T QD1 ILE 119 - HB ILE 119 2.62 +/- 0.36 99.974% * 99.2846% (0.84 10.00 5.44 252.22) = 100.000% kept T QG2 VAL 108 - HB ILE 119 11.99 +/- 0.49 0.013% * 0.5824% (0.49 10.00 0.02 0.02) = 0.000% HB2 LEU 104 - HB ILE 119 12.17 +/- 0.35 0.012% * 0.0747% (0.63 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB ILE 119 18.59 +/- 0.58 0.001% * 0.0582% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.04 A, kept. Peak 1509 (3.69, 0.96, 17.56 ppm): 6 chemical-shift based assignments, quality = 0.994, support = 6.78, residual support = 250.7: * O T HA ILE 119 - QG2 ILE 119 2.52 +/- 0.19 99.357% * 50.8167% (1.00 10.00 6.82 252.22) = 99.384% kept T HA THR 118 - QG2 ILE 119 6.01 +/- 0.12 0.638% * 49.0416% (0.97 10.00 5.06 35.54) = 0.616% HA2 GLY 109 - QG2 ILE 119 13.81 +/- 0.29 0.004% * 0.0369% (0.73 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QG2 ILE 119 20.59 +/- 0.89 0.000% * 0.0504% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 75 - QG2 ILE 119 16.87 +/- 0.49 0.001% * 0.0089% (0.18 1.00 0.02 0.02) = 0.000% HA ALA 84 - QG2 ILE 119 22.36 +/- 0.51 0.000% * 0.0456% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 1510 (2.03, 0.96, 17.56 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 6.31, residual support = 252.2: * O T HB ILE 119 - QG2 ILE 119 2.12 +/- 0.01 99.977% * 99.2403% (0.87 10.00 6.31 252.22) = 100.000% kept HB3 PRO 68 - QG2 ILE 119 10.72 +/- 0.71 0.007% * 0.0916% (0.80 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - QG2 ILE 119 10.53 +/- 0.29 0.007% * 0.0557% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 108 - QG2 ILE 119 13.40 +/- 0.24 0.002% * 0.0740% (0.65 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QG2 ILE 119 13.25 +/- 0.74 0.002% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QG2 ILE 119 13.23 +/- 0.59 0.002% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - QG2 ILE 119 13.92 +/- 0.40 0.001% * 0.0648% (0.57 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - QG2 ILE 119 12.97 +/- 0.63 0.002% * 0.0318% (0.28 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QG2 ILE 119 17.37 +/- 0.56 0.000% * 0.1056% (0.92 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QG2 ILE 119 17.44 +/- 0.70 0.000% * 0.0992% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG2 ILE 119 18.94 +/- 0.85 0.000% * 0.1144% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QG2 ILE 119 25.09 +/- 0.57 0.000% * 0.0285% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 1511 (0.96, 0.96, 17.56 ppm): 1 diagonal assignment: * QG2 ILE 119 - QG2 ILE 119 (1.00) kept Peak 1512 (2.26, 0.96, 17.56 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 6.06, residual support = 252.2: * O T HG12 ILE 119 - QG2 ILE 119 3.09 +/- 0.12 99.672% * 99.4466% (1.00 10.00 6.06 252.22) = 100.000% kept HB2 ASP- 105 - QG2 ILE 119 8.97 +/- 0.40 0.182% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - QG2 ILE 119 10.58 +/- 0.59 0.065% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - QG2 ILE 119 10.94 +/- 0.60 0.053% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QG GLU- 15 - QG2 ILE 119 13.46 +/- 0.81 0.016% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% QG GLU- 14 - QG2 ILE 119 16.95 +/- 0.88 0.004% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QG2 ILE 119 17.57 +/- 1.06 0.003% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% QG GLN 90 - QG2 ILE 119 20.62 +/- 0.50 0.001% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QG2 ILE 119 21.99 +/- 0.70 0.001% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QG2 ILE 119 18.36 +/- 0.63 0.002% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB MET 11 - QG2 ILE 119 21.80 +/- 1.57 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1513 (1.12, 0.96, 17.56 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.85, residual support = 252.2: * O T HG13 ILE 119 - QG2 ILE 119 2.74 +/- 0.29 98.257% * 99.6771% (1.00 10.00 5.85 252.22) = 100.000% kept QG1 VAL 107 - QG2 ILE 119 6.13 +/- 0.19 0.908% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - QG2 ILE 119 9.10 +/- 1.70 0.148% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QG2 ILE 119 6.92 +/- 0.24 0.453% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QG2 ILE 119 7.71 +/- 0.27 0.226% * 0.0308% (0.31 1.00 0.02 0.63) = 0.000% QB ALA 20 - QG2 ILE 119 14.15 +/- 0.59 0.006% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QG2 ILE 119 18.87 +/- 0.79 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - QG2 ILE 119 18.59 +/- 1.18 0.001% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.07 A, kept. Peak 1514 (1.02, 0.96, 17.56 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.75, residual support = 252.2: * T QD1 ILE 119 - QG2 ILE 119 1.86 +/- 0.22 99.993% * 99.8078% (0.97 10.00 5.75 252.22) = 100.000% kept HB2 LEU 104 - QG2 ILE 119 10.45 +/- 0.32 0.004% * 0.0751% (0.73 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QG2 ILE 119 11.06 +/- 0.23 0.003% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 75 - QG2 ILE 119 15.59 +/- 0.51 0.000% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1515 (3.69, 2.26, 30.83 ppm): 6 chemical-shift based assignments, quality = 0.999, support = 6.2, residual support = 245.5: * O T HA ILE 119 - HG12 ILE 119 3.16 +/- 0.60 96.776% * 50.8167% (1.00 10.00 6.24 252.22) = 96.916% kept T HA THR 118 - HG12 ILE 119 5.91 +/- 0.19 3.191% * 49.0416% (0.97 10.00 5.03 35.54) = 3.084% kept HA2 GLY 109 - HG12 ILE 119 13.21 +/- 0.49 0.028% * 0.0369% (0.73 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HG12 ILE 119 22.16 +/- 0.87 0.001% * 0.0504% (0.99 1.00 0.02 0.02) = 0.000% HA ALA 84 - HG12 ILE 119 24.14 +/- 0.71 0.001% * 0.0456% (0.90 1.00 0.02 0.02) = 0.000% HA VAL 75 - HG12 ILE 119 18.41 +/- 0.88 0.003% * 0.0089% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.06 A, kept. Peak 1516 (2.03, 2.26, 30.83 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 5.75, residual support = 252.2: * O T HB ILE 119 - HG12 ILE 119 2.35 +/- 0.16 99.962% * 98.6651% (0.87 10.00 5.75 252.22) = 100.000% kept HB2 LYS+ 111 - HG12 ILE 119 9.56 +/- 0.32 0.023% * 0.0554% (0.49 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HG12 ILE 119 14.83 +/- 0.41 0.002% * 0.6440% (0.57 10.00 0.02 0.02) = 0.000% HB VAL 108 - HG12 ILE 119 12.88 +/- 0.53 0.004% * 0.0736% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG12 ILE 119 15.07 +/- 0.62 0.002% * 0.0911% (0.80 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG12 ILE 119 12.61 +/- 0.80 0.005% * 0.0316% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG12 ILE 119 16.46 +/- 0.99 0.001% * 0.0468% (0.41 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG12 ILE 119 17.09 +/- 0.94 0.001% * 0.0468% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG12 ILE 119 20.58 +/- 1.27 0.000% * 0.0987% (0.87 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG12 ILE 119 20.95 +/- 0.77 0.000% * 0.1050% (0.92 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HG12 ILE 119 22.29 +/- 1.32 0.000% * 0.1137% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG12 ILE 119 28.79 +/- 0.95 0.000% * 0.0284% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 1517 (0.96, 2.26, 30.83 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 6.06, residual support = 252.2: * O T QG2 ILE 119 - HG12 ILE 119 3.09 +/- 0.12 99.268% * 99.7168% (1.00 10.00 6.06 252.22) = 100.000% kept QD1 LEU 67 - HG12 ILE 119 8.56 +/- 1.94 0.596% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HG12 ILE 119 10.50 +/- 0.72 0.077% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HG12 ILE 119 14.18 +/- 0.81 0.012% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG12 ILE 119 12.20 +/- 0.67 0.030% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HG12 ILE 119 15.07 +/- 0.76 0.008% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG12 ILE 119 15.36 +/- 1.05 0.008% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.18 A, kept. Peak 1518 (2.26, 2.26, 30.83 ppm): 1 diagonal assignment: * HG12 ILE 119 - HG12 ILE 119 (1.00) kept Peak 1519 (1.12, 2.26, 30.83 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.41, residual support = 252.2: * O T HG13 ILE 119 - HG12 ILE 119 1.75 +/- 0.00 99.579% * 99.6771% (1.00 10.00 5.41 252.22) = 100.000% kept QG1 VAL 107 - HG12 ILE 119 4.81 +/- 0.44 0.282% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HG12 ILE 119 5.47 +/- 0.42 0.120% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HG12 ILE 119 8.82 +/- 2.10 0.014% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HG12 ILE 119 9.33 +/- 0.20 0.004% * 0.0308% (0.31 1.00 0.02 0.63) = 0.000% QB ALA 20 - HG12 ILE 119 16.32 +/- 0.92 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HG12 ILE 119 21.78 +/- 1.36 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HG12 ILE 119 20.74 +/- 1.54 0.000% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 1520 (1.02, 2.26, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.3, residual support = 252.2: * O T QD1 ILE 119 - HG12 ILE 119 2.15 +/- 0.01 99.989% * 99.8078% (0.97 10.00 5.30 252.22) = 100.000% kept QG2 VAL 108 - HG12 ILE 119 10.72 +/- 0.46 0.007% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HG12 ILE 119 11.85 +/- 0.76 0.004% * 0.0751% (0.73 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG12 ILE 119 16.60 +/- 0.88 0.000% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 1521 (3.69, 1.12, 30.83 ppm): 6 chemical-shift based assignments, quality = 0.993, support = 5.97, residual support = 250.4: * O T HA ILE 119 - HG13 ILE 119 2.48 +/- 0.11 99.228% * 50.8167% (1.00 10.00 6.01 252.22) = 99.259% kept T HA THR 118 - HG13 ILE 119 5.89 +/- 0.84 0.768% * 49.0416% (0.97 10.00 4.60 35.54) = 0.741% HA2 GLY 109 - HG13 ILE 119 13.89 +/- 0.94 0.004% * 0.0369% (0.73 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HG13 ILE 119 22.53 +/- 1.05 0.000% * 0.0504% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 75 - HG13 ILE 119 17.84 +/- 0.52 0.001% * 0.0089% (0.18 1.00 0.02 0.02) = 0.000% HA ALA 84 - HG13 ILE 119 23.98 +/- 0.70 0.000% * 0.0456% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1522 (2.03, 1.12, 30.83 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 5.55, residual support = 252.2: * O T HB ILE 119 - HG13 ILE 119 2.93 +/- 0.08 99.896% * 99.2403% (0.87 10.00 5.55 252.22) = 100.000% kept HB2 LYS+ 111 - HG13 ILE 119 10.55 +/- 0.80 0.049% * 0.0557% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG13 ILE 119 13.14 +/- 0.86 0.013% * 0.0740% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG13 ILE 119 13.86 +/- 0.76 0.010% * 0.0916% (0.80 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG13 ILE 119 12.91 +/- 0.90 0.015% * 0.0318% (0.28 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG13 ILE 119 15.32 +/- 0.39 0.005% * 0.0648% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG13 ILE 119 15.43 +/- 1.01 0.006% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG13 ILE 119 15.95 +/- 0.88 0.004% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG13 ILE 119 19.46 +/- 0.89 0.001% * 0.0992% (0.87 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG13 ILE 119 19.95 +/- 0.40 0.001% * 0.1056% (0.92 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HG13 ILE 119 21.22 +/- 1.02 0.001% * 0.1144% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG13 ILE 119 27.94 +/- 0.58 0.000% * 0.0285% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1523 (0.96, 1.12, 30.83 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.85, residual support = 252.2: * O T QG2 ILE 119 - HG13 ILE 119 2.74 +/- 0.29 99.348% * 99.7168% (1.00 10.00 5.85 252.22) = 100.000% kept QD1 LEU 67 - HG13 ILE 119 7.52 +/- 1.85 0.547% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HG13 ILE 119 9.65 +/- 0.45 0.066% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HG13 ILE 119 13.80 +/- 0.59 0.008% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG13 ILE 119 11.88 +/- 0.58 0.020% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HG13 ILE 119 14.02 +/- 0.56 0.006% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG13 ILE 119 14.80 +/- 0.80 0.005% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.16 A, kept. Peak 1524 (2.26, 1.12, 30.83 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.41, residual support = 252.2: * O T HG12 ILE 119 - HG13 ILE 119 1.75 +/- 0.00 99.988% * 99.4466% (1.00 10.00 5.41 252.22) = 100.000% kept HB2 ASP- 105 - HG13 ILE 119 8.65 +/- 0.74 0.008% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG13 ILE 119 10.72 +/- 0.57 0.002% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG13 ILE 119 11.32 +/- 0.69 0.002% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HG13 ILE 119 16.22 +/- 1.13 0.000% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HG13 ILE 119 18.32 +/- 1.30 0.000% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HG13 ILE 119 20.31 +/- 1.33 0.000% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% QG GLN 90 - HG13 ILE 119 22.24 +/- 0.73 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HG13 ILE 119 24.69 +/- 0.79 0.000% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HG13 ILE 119 19.75 +/- 0.55 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB MET 11 - HG13 ILE 119 26.39 +/- 1.90 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.58 A violated in 0 structures by 0.00 A, kept. Peak 1525 (1.12, 1.12, 30.83 ppm): 1 diagonal assignment: * HG13 ILE 119 - HG13 ILE 119 (1.00) kept Peak 1526 (1.02, 1.12, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.1, residual support = 252.2: * O T QD1 ILE 119 - HG13 ILE 119 2.15 +/- 0.01 99.988% * 99.8078% (0.97 10.00 5.10 252.22) = 100.000% kept HB2 LEU 104 - HG13 ILE 119 11.15 +/- 0.39 0.005% * 0.0751% (0.73 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HG13 ILE 119 10.87 +/- 0.77 0.007% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG13 ILE 119 16.10 +/- 0.57 0.001% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 1527 (3.69, 1.02, 16.06 ppm): 6 chemical-shift based assignments, quality = 0.96, support = 5.87, residual support = 251.0: * T HA ILE 119 - QD1 ILE 119 3.35 +/- 0.32 97.723% * 81.4225% (0.97 10.00 5.90 252.22) = 99.500% kept HA THR 118 - QD1 ILE 119 6.42 +/- 0.10 2.192% * 18.2220% (0.93 1.00 4.64 35.54) = 0.500% HA2 GLY 109 - QD1 ILE 119 11.78 +/- 0.43 0.064% * 0.0591% (0.70 1.00 0.02 0.02) = 0.000% T HA VAL 75 - QD1 ILE 119 14.96 +/- 0.44 0.014% * 0.1426% (0.17 10.00 0.02 0.02) = 0.000% HB2 TRP 49 - QD1 ILE 119 17.99 +/- 0.78 0.005% * 0.0807% (0.96 1.00 0.02 0.02) = 0.000% HA ALA 84 - QD1 ILE 119 20.16 +/- 0.45 0.002% * 0.0730% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 1528 (2.03, 1.02, 16.06 ppm): 12 chemical-shift based assignments, quality = 0.837, support = 5.44, residual support = 252.2: * O T HB ILE 119 - QD1 ILE 119 2.62 +/- 0.36 99.823% * 98.5836% (0.84 10.00 5.44 252.22) = 100.000% kept T HB VAL 108 - QD1 ILE 119 11.69 +/- 0.37 0.016% * 0.7352% (0.62 10.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - QD1 ILE 119 8.98 +/- 0.45 0.067% * 0.0553% (0.47 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD1 ILE 119 11.71 +/- 0.73 0.020% * 0.0910% (0.77 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - QD1 ILE 119 11.48 +/- 0.47 0.017% * 0.0643% (0.55 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - QD1 ILE 119 10.41 +/- 0.62 0.034% * 0.0316% (0.27 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD1 ILE 119 12.48 +/- 0.69 0.012% * 0.0467% (0.40 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QD1 ILE 119 13.47 +/- 0.59 0.008% * 0.0467% (0.40 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QD1 ILE 119 16.79 +/- 0.71 0.002% * 0.0986% (0.84 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QD1 ILE 119 18.14 +/- 0.86 0.001% * 0.1137% (0.97 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QD1 ILE 119 18.10 +/- 0.57 0.001% * 0.1049% (0.89 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD1 ILE 119 23.74 +/- 0.51 0.000% * 0.0283% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 1529 (0.96, 1.02, 16.06 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.75, residual support = 252.2: * T QG2 ILE 119 - QD1 ILE 119 1.86 +/- 0.22 99.923% * 99.7168% (0.97 10.00 5.75 252.22) = 100.000% kept QD1 LEU 67 - QD1 ILE 119 6.92 +/- 1.12 0.062% * 0.0197% (0.19 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - QD1 ILE 119 9.21 +/- 0.60 0.008% * 0.0175% (0.17 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - QD1 ILE 119 12.09 +/- 0.55 0.001% * 0.0865% (0.84 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - QD1 ILE 119 12.66 +/- 0.44 0.001% * 0.0943% (0.91 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QD1 ILE 119 11.18 +/- 0.37 0.003% * 0.0277% (0.27 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - QD1 ILE 119 11.97 +/- 0.74 0.002% * 0.0374% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1530 (2.26, 1.02, 16.06 ppm): 11 chemical-shift based assignments, quality = 0.965, support = 5.3, residual support = 252.2: * O T HG12 ILE 119 - QD1 ILE 119 2.15 +/- 0.01 99.941% * 99.4466% (0.97 10.00 5.30 252.22) = 100.000% kept HB2 ASP- 44 - QD1 ILE 119 9.03 +/- 0.52 0.019% * 0.0643% (0.62 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - QD1 ILE 119 9.72 +/- 0.59 0.013% * 0.0760% (0.74 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QD1 ILE 119 8.76 +/- 0.39 0.023% * 0.0307% (0.30 1.00 0.02 0.02) = 0.000% QG GLU- 15 - QD1 ILE 119 13.69 +/- 0.64 0.002% * 0.0523% (0.51 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QD1 ILE 119 15.16 +/- 1.12 0.001% * 0.0683% (0.66 1.00 0.02 0.02) = 0.000% QG GLU- 14 - QD1 ILE 119 16.82 +/- 1.07 0.000% * 0.0683% (0.66 1.00 0.02 0.02) = 0.000% QG GLN 90 - QD1 ILE 119 18.44 +/- 0.48 0.000% * 0.0831% (0.81 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QD1 ILE 119 21.10 +/- 0.66 0.000% * 0.0796% (0.77 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QD1 ILE 119 16.16 +/- 0.62 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB MET 11 - QD1 ILE 119 22.19 +/- 1.38 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 1531 (1.12, 1.02, 16.06 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 5.1, residual support = 252.2: * O T HG13 ILE 119 - QD1 ILE 119 2.15 +/- 0.01 98.681% * 99.6771% (0.97 10.00 5.10 252.22) = 100.000% kept QG1 VAL 107 - QD1 ILE 119 5.04 +/- 0.27 0.632% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QD1 ILE 119 5.21 +/- 0.32 0.526% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - QD1 ILE 119 7.31 +/- 1.57 0.140% * 0.0524% (0.51 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD1 ILE 119 9.08 +/- 0.23 0.018% * 0.0308% (0.30 1.00 0.02 0.63) = 0.000% QB ALA 20 - QD1 ILE 119 12.80 +/- 0.50 0.002% * 0.0685% (0.66 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QD1 ILE 119 18.32 +/- 0.81 0.000% * 0.0995% (0.96 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - QD1 ILE 119 17.24 +/- 1.23 0.000% * 0.0410% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1532 (1.02, 1.02, 16.06 ppm): 1 diagonal assignment: * QD1 ILE 119 - QD1 ILE 119 (0.93) kept Peak 1533 (3.95, 3.95, 55.35 ppm): 1 diagonal assignment: * HA ALA 120 - HA ALA 120 (1.00) kept Peak 1534 (1.48, 3.95, 55.35 ppm): 10 chemical-shift based assignments, quality = 0.946, support = 1.95, residual support = 11.1: * O T QB ALA 120 - HA ALA 120 2.14 +/- 0.01 99.732% * 99.1878% (0.95 10.00 1.95 11.07) = 100.000% kept T HD2 LYS+ 121 - HA ALA 120 5.94 +/- 0.35 0.232% * 0.1660% (0.15 10.00 0.02 1.02) = 0.000% HG LEU 67 - HA ALA 120 10.55 +/- 2.29 0.015% * 0.0566% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 115 - HA ALA 120 10.30 +/- 0.39 0.008% * 0.1018% (0.95 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA ALA 120 13.52 +/- 0.85 0.002% * 0.2129% (0.20 10.00 0.02 0.02) = 0.000% HB3 LEU 115 - HA ALA 120 10.61 +/- 0.33 0.007% * 0.0442% (0.41 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA ALA 120 13.45 +/- 0.69 0.002% * 0.1073% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA ALA 120 12.57 +/- 0.78 0.003% * 0.0442% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA ALA 120 19.70 +/- 0.63 0.000% * 0.0524% (0.49 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA ALA 120 22.83 +/- 0.46 0.000% * 0.0268% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 1535 (3.95, 1.48, 18.41 ppm): 10 chemical-shift based assignments, quality = 0.942, support = 1.94, residual support = 11.0: * O T HA ALA 120 - QB ALA 120 2.14 +/- 0.01 96.347% * 85.9566% (0.95 10.00 1.95 11.07) = 99.579% kept HA LYS+ 121 - QB ALA 120 3.91 +/- 0.03 2.579% * 13.5593% (0.72 1.00 4.02 1.02) = 0.420% QB SER 117 - QB ALA 120 4.57 +/- 0.20 1.071% * 0.0363% (0.39 1.00 0.02 6.04) = 0.000% HA LYS+ 65 - QB ALA 120 12.61 +/- 0.34 0.002% * 0.0674% (0.72 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QB ALA 120 16.01 +/- 0.68 0.001% * 0.0737% (0.79 1.00 0.02 0.02) = 0.000% HB THR 94 - QB ALA 120 16.72 +/- 0.32 0.000% * 0.0737% (0.79 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QB ALA 120 20.38 +/- 0.24 0.000% * 0.0606% (0.65 1.00 0.02 0.02) = 0.000% QB SER 48 - QB ALA 120 22.05 +/- 0.54 0.000% * 0.0814% (0.87 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QB ALA 120 19.27 +/- 0.51 0.000% * 0.0175% (0.19 1.00 0.02 0.02) = 0.000% QB SER 85 - QB ALA 120 26.72 +/- 0.39 0.000% * 0.0737% (0.79 1.00 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 1536 (1.48, 1.48, 18.41 ppm): 1 diagonal assignment: * QB ALA 120 - QB ALA 120 (0.89) kept Peak 1537 (3.94, 3.94, 58.66 ppm): 2 diagonal assignments: * HA LYS+ 121 - HA LYS+ 121 (1.00) kept HA LYS+ 65 - HA LYS+ 65 (0.02) kept Peak 1538 (1.66, 3.94, 58.66 ppm): 20 chemical-shift based assignments, quality = 0.964, support = 8.09, residual support = 313.3: * O T HB2 LYS+ 121 - HA LYS+ 121 2.92 +/- 0.03 59.965% * 91.1605% (1.00 10.00 8.23 319.37) = 96.177% kept T QD LYS+ 65 - HA LYS+ 65 3.22 +/- 0.44 37.964% * 5.7090% (0.06 10.00 4.75 161.24) = 3.813% kept T HB2 LEU 123 - HA LYS+ 121 5.22 +/- 0.26 1.992% * 0.2814% (0.31 10.00 0.02 2.43) = 0.010% T QD LYS+ 102 - HA LYS+ 121 14.51 +/- 1.33 0.005% * 0.4796% (0.53 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 121 16.04 +/- 0.62 0.002% * 0.9096% (1.00 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 121 16.88 +/- 1.15 0.002% * 0.8176% (0.90 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 65 17.29 +/- 4.39 0.014% * 0.0513% (0.06 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 121 15.73 +/- 0.74 0.003% * 0.2535% (0.28 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HA LYS+ 65 14.77 +/- 0.42 0.004% * 0.0572% (0.06 10.00 0.02 0.02) = 0.000% T HB2 LEU 123 - HA LYS+ 65 12.88 +/- 0.50 0.009% * 0.0177% (0.02 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 65 11.89 +/- 0.88 0.015% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 121 16.69 +/- 0.11 0.002% * 0.0281% (0.31 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 121 19.33 +/- 0.54 0.001% * 0.0553% (0.61 1.00 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 65 11.04 +/- 0.34 0.021% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 121 20.46 +/- 0.30 0.001% * 0.0311% (0.34 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 65 21.77 +/- 0.90 0.000% * 0.0301% (0.03 10.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 121 28.30 +/- 0.85 0.000% * 0.0894% (0.98 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 65 23.60 +/- 0.50 0.000% * 0.0159% (0.02 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 65 20.04 +/- 0.61 0.001% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 65 24.58 +/- 0.50 0.000% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 1539 (1.15, 3.94, 58.66 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 7.26, residual support = 319.4: * O T HG2 LYS+ 121 - HA LYS+ 121 2.23 +/- 0.38 99.890% * 99.6412% (1.00 10.00 7.26 319.37) = 100.000% kept HG13 ILE 119 - HA LYS+ 121 8.44 +/- 0.35 0.060% * 0.0308% (0.31 1.00 0.02 0.63) = 0.000% QG2 VAL 107 - HA LYS+ 121 10.09 +/- 0.22 0.020% * 0.0920% (0.92 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HA LYS+ 121 13.99 +/- 0.55 0.003% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 121 - HA LYS+ 65 16.88 +/- 0.86 0.001% * 0.0625% (0.06 10.00 0.02 0.02) = 0.000% QB ALA 20 - HA LYS+ 65 12.01 +/- 0.45 0.007% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA LYS+ 65 10.68 +/- 0.94 0.015% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HA LYS+ 65 13.50 +/- 0.26 0.003% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 20 - HA LYS+ 121 21.07 +/- 0.40 0.000% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA LYS+ 121 22.19 +/- 0.99 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HA LYS+ 65 19.90 +/- 0.49 0.000% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA LYS+ 65 19.90 +/- 0.71 0.000% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 1540 (0.80, 3.94, 58.66 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.69, residual support = 319.4: * O T HG3 LYS+ 121 - HA LYS+ 121 3.41 +/- 0.10 98.129% * 99.4380% (1.00 10.00 6.69 319.37) = 99.999% kept QD2 LEU 123 - HA LYS+ 121 7.13 +/- 0.16 1.208% * 0.0484% (0.49 1.00 0.02 2.43) = 0.001% T QD2 LEU 73 - HA LYS+ 121 16.09 +/- 0.94 0.010% * 0.3392% (0.34 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HA LYS+ 121 12.09 +/- 0.33 0.051% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% T QD2 LEU 73 - HA LYS+ 65 10.99 +/- 0.47 0.093% * 0.0213% (0.02 10.00 0.02 0.02) = 0.000% QD2 LEU 123 - HA LYS+ 65 8.49 +/- 0.69 0.464% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HA LYS+ 65 17.02 +/- 0.59 0.007% * 0.0624% (0.06 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HA LYS+ 65 12.89 +/- 0.29 0.035% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA LYS+ 121 22.45 +/- 1.00 0.001% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA LYS+ 65 19.12 +/- 0.88 0.003% * 0.0014% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1541 (1.50, 3.94, 58.66 ppm): 20 chemical-shift based assignments, quality = 0.566, support = 7.68, residual support = 306.6: O T HB3 LYS+ 121 - HA LYS+ 121 2.68 +/- 0.22 50.048% * 21.3664% (0.31 10.00 8.26 319.37) = 51.978% kept * T HD2 LYS+ 121 - HA LYS+ 121 3.56 +/- 0.44 11.919% * 69.2258% (1.00 10.00 7.41 319.37) = 40.105% kept O T HG2 LYS+ 65 - HA LYS+ 65 2.91 +/- 0.52 37.216% * 4.3065% (0.06 10.00 5.27 161.24) = 7.790% kept T QD LYS+ 66 - HA LYS+ 65 5.66 +/- 0.57 0.745% * 3.4792% (0.05 10.00 5.44 27.75) = 0.126% T QD LYS+ 66 - HA LYS+ 121 10.21 +/- 1.06 0.020% * 0.5543% (0.80 10.00 0.02 0.02) = 0.001% T HG2 LYS+ 65 - HA LYS+ 121 16.76 +/- 0.66 0.001% * 0.6861% (0.99 10.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 121 9.87 +/- 0.59 0.020% * 0.0214% (0.31 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 121 12.00 +/- 0.88 0.007% * 0.0121% (0.18 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HA LYS+ 65 15.77 +/- 1.13 0.001% * 0.0434% (0.06 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 65 12.46 +/- 0.96 0.006% * 0.0086% (0.01 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 121 13.68 +/- 0.45 0.003% * 0.0154% (0.22 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 121 19.97 +/- 0.90 0.000% * 0.1370% (0.20 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HA LYS+ 65 15.33 +/- 0.77 0.001% * 0.0134% (0.02 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 65 12.12 +/- 0.39 0.006% * 0.0033% (0.05 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 121 20.75 +/- 0.49 0.000% * 0.0529% (0.76 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 121 22.88 +/- 0.38 0.000% * 0.0668% (0.97 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 65 15.84 +/- 0.67 0.001% * 0.0042% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 65 12.80 +/- 1.20 0.005% * 0.0008% (0.01 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 65 17.23 +/- 0.77 0.001% * 0.0013% (0.02 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 65 20.08 +/- 0.41 0.000% * 0.0010% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 1542 (2.75, 3.94, 58.66 ppm): 10 chemical-shift based assignments, quality = 0.984, support = 6.67, residual support = 294.0: * QE LYS+ 121 - HA LYS+ 121 3.95 +/- 0.87 87.444% * 56.8572% (1.00 6.74 319.37) = 90.536% kept HB3 HIS 122 - HA LYS+ 121 5.91 +/- 0.14 12.117% * 42.8919% (0.84 6.08 51.81) = 9.464% kept HB3 HIS 122 - HA LYS+ 65 10.82 +/- 0.84 0.344% * 0.0089% (0.05 0.02 0.02) = 0.000% QE LYS+ 121 - HA LYS+ 65 15.49 +/- 1.34 0.062% * 0.0106% (0.06 0.02 0.02) = 0.000% HG2 GLN 30 - HA LYS+ 121 25.00 +/- 0.65 0.002% * 0.1160% (0.69 0.02 0.02) = 0.000% HG2 GLN 30 - HA LYS+ 65 17.01 +/- 0.90 0.023% * 0.0073% (0.04 0.02 0.02) = 0.000% HB3 ASN 28 - HA LYS+ 121 27.63 +/- 0.68 0.001% * 0.0757% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HA LYS+ 121 29.97 +/- 0.66 0.001% * 0.0261% (0.15 0.02 0.02) = 0.000% HB3 ASN 28 - HA LYS+ 65 23.66 +/- 0.69 0.003% * 0.0048% (0.03 0.02 0.02) = 0.000% HB3 ASP- 78 - HA LYS+ 65 23.42 +/- 0.62 0.003% * 0.0016% (0.01 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.01 A, kept. Peak 1543 (3.94, 1.66, 32.89 ppm): 10 chemical-shift based assignments, quality = 0.995, support = 8.18, residual support = 317.8: * O T HA LYS+ 121 - HB2 LYS+ 121 2.92 +/- 0.03 95.007% * 82.2229% (1.00 10.00 8.23 319.37) = 99.503% kept HA ALA 120 - HB2 LYS+ 121 5.45 +/- 0.05 2.271% * 17.0968% (0.76 1.00 5.44 1.02) = 0.494% QB SER 117 - HB2 LYS+ 121 5.35 +/- 0.26 2.668% * 0.0687% (0.84 1.00 0.02 0.02) = 0.002% T HA LYS+ 65 - HB2 LYS+ 121 14.77 +/- 0.42 0.006% * 0.2805% (0.34 10.00 0.02 0.02) = 0.000% HA PHE 60 - HB2 LYS+ 121 10.69 +/- 0.54 0.042% * 0.0229% (0.28 1.00 0.02 0.02) = 0.000% HB THR 94 - HB2 LYS+ 121 16.12 +/- 0.41 0.003% * 0.0815% (0.99 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 LYS+ 121 18.06 +/- 1.01 0.002% * 0.0338% (0.41 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 LYS+ 121 23.59 +/- 0.24 0.000% * 0.0815% (0.99 1.00 0.02 0.02) = 0.000% QB SER 48 - HB2 LYS+ 121 24.35 +/- 0.50 0.000% * 0.0778% (0.95 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 LYS+ 121 28.37 +/- 0.49 0.000% * 0.0338% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 1544 (1.66, 1.66, 32.89 ppm): 1 diagonal assignment: * HB2 LYS+ 121 - HB2 LYS+ 121 (1.00) kept Peak 1545 (1.15, 1.66, 32.89 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 7.71, residual support = 319.4: * O T HG2 LYS+ 121 - HB2 LYS+ 121 2.99 +/- 0.06 98.469% * 99.7211% (1.00 10.00 7.71 319.37) = 99.999% kept HG13 ILE 119 - HB2 LYS+ 121 6.37 +/- 0.56 1.185% * 0.0308% (0.31 1.00 0.02 0.63) = 0.000% QG2 VAL 107 - HB2 LYS+ 121 7.80 +/- 0.22 0.319% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HB2 LYS+ 121 12.00 +/- 0.46 0.024% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB2 LYS+ 121 19.09 +/- 0.41 0.001% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 LYS+ 121 20.38 +/- 1.01 0.001% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 1546 (0.80, 1.66, 32.89 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 7.14, residual support = 319.4: * O T HG3 LYS+ 121 - HB2 LYS+ 121 2.73 +/- 0.08 99.732% * 99.0974% (1.00 10.00 7.14 319.37) = 99.999% kept T QD2 LEU 123 - HB2 LYS+ 121 7.63 +/- 0.18 0.218% * 0.4824% (0.49 10.00 0.02 2.43) = 0.001% QD1 ILE 56 - HB2 LYS+ 121 9.97 +/- 0.33 0.044% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% T QD2 LEU 73 - HB2 LYS+ 121 14.24 +/- 1.06 0.006% * 0.3380% (0.34 10.00 0.02 0.02) = 0.000% HG LEU 31 - HB2 LYS+ 121 20.40 +/- 0.94 0.001% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 1547 (1.50, 1.66, 32.89 ppm): 10 chemical-shift based assignments, quality = 0.667, support = 8.33, residual support = 319.4: * O T HD2 LYS+ 121 - HB2 LYS+ 121 2.11 +/- 0.08 24.907% * 74.7463% (1.00 10.00 7.81 319.37) = 51.802% kept O T HB3 LYS+ 121 - HB2 LYS+ 121 1.75 +/- 0.00 75.083% * 23.0703% (0.31 10.00 8.89 319.37) = 48.198% kept T QD LYS+ 66 - HB2 LYS+ 121 9.99 +/- 1.11 0.003% * 0.5985% (0.80 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HB2 LYS+ 121 15.32 +/- 0.57 0.000% * 0.7408% (0.99 10.00 0.02 0.02) = 0.000% HG LEU 104 - HB2 LYS+ 121 9.00 +/- 0.45 0.004% * 0.0231% (0.31 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HB2 LYS+ 121 18.25 +/- 0.56 0.000% * 0.5712% (0.76 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 LYS+ 121 11.36 +/- 0.39 0.001% * 0.0166% (0.22 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HB2 LYS+ 121 11.07 +/- 0.68 0.001% * 0.0131% (0.18 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HB2 LYS+ 121 17.35 +/- 0.90 0.000% * 0.1479% (0.20 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LYS+ 121 21.01 +/- 0.41 0.000% * 0.0721% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1548 (2.75, 1.66, 32.89 ppm): 5 chemical-shift based assignments, quality = 0.987, support = 7.11, residual support = 298.9: * QE LYS+ 121 - HB2 LYS+ 121 3.53 +/- 0.29 89.729% * 57.8777% (1.00 7.18 319.37) = 92.346% kept HB3 HIS 122 - HB2 LYS+ 121 5.17 +/- 0.22 10.269% * 41.9144% (0.84 6.22 51.81) = 7.654% kept HG2 GLN 30 - HB2 LYS+ 121 23.03 +/- 0.69 0.001% * 0.1108% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 LYS+ 121 25.61 +/- 0.67 0.001% * 0.0723% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HB2 LYS+ 121 27.13 +/- 0.67 0.000% * 0.0249% (0.15 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 1549 (3.94, 1.15, 24.39 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 7.26, residual support = 319.4: * O T HA LYS+ 121 - HG2 LYS+ 121 2.23 +/- 0.38 99.538% * 99.1042% (1.00 10.00 7.26 319.37) = 100.000% kept HA ALA 120 - HG2 LYS+ 121 6.64 +/- 0.16 0.243% * 0.0757% (0.76 1.00 0.02 1.02) = 0.000% QB SER 117 - HG2 LYS+ 121 6.30 +/- 0.80 0.212% * 0.0828% (0.84 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HG2 LYS+ 121 16.88 +/- 0.86 0.001% * 0.3381% (0.34 10.00 0.02 0.02) = 0.000% HA PHE 60 - HG2 LYS+ 121 13.39 +/- 0.63 0.004% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB THR 94 - HG2 LYS+ 121 18.11 +/- 0.53 0.001% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 LYS+ 121 19.85 +/- 1.62 0.001% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HG2 LYS+ 121 26.18 +/- 0.32 0.000% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% QB SER 48 - HG2 LYS+ 121 26.62 +/- 0.59 0.000% * 0.0937% (0.95 1.00 0.02 0.02) = 0.000% QB SER 85 - HG2 LYS+ 121 30.08 +/- 0.67 0.000% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 1550 (1.66, 1.15, 24.39 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 7.71, residual support = 319.4: * O T HB2 LYS+ 121 - HG2 LYS+ 121 2.99 +/- 0.06 99.387% * 99.4783% (1.00 10.00 7.71 319.37) = 100.000% kept HB2 LEU 123 - HG2 LYS+ 121 7.10 +/- 0.34 0.575% * 0.0307% (0.31 1.00 0.02 2.43) = 0.000% QD LYS+ 102 - HG2 LYS+ 121 13.26 +/- 1.42 0.018% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG2 LYS+ 121 16.47 +/- 1.55 0.004% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - HG2 LYS+ 121 17.01 +/- 0.67 0.003% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG2 LYS+ 121 15.04 +/- 1.01 0.007% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% QB ALA 57 - HG2 LYS+ 121 17.00 +/- 0.29 0.003% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG2 LYS+ 121 19.29 +/- 0.89 0.001% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 121 20.07 +/- 0.33 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 121 27.47 +/- 1.00 0.000% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 1551 (1.15, 1.15, 24.39 ppm): 1 diagonal assignment: * HG2 LYS+ 121 - HG2 LYS+ 121 (1.00) kept Peak 1552 (0.80, 1.15, 24.39 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 319.4: * O T HG3 LYS+ 121 - HG2 LYS+ 121 1.75 +/- 0.00 99.991% * 99.3314% (1.00 10.00 6.31 319.37) = 100.000% kept QD2 LEU 123 - HG2 LYS+ 121 8.59 +/- 0.44 0.008% * 0.0483% (0.49 1.00 0.02 2.43) = 0.000% T QD2 LEU 73 - HG2 LYS+ 121 15.81 +/- 1.22 0.000% * 0.3388% (0.34 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HG2 LYS+ 121 12.11 +/- 0.29 0.001% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% T HG LEU 31 - HG2 LYS+ 121 21.71 +/- 1.12 0.000% * 0.2211% (0.22 10.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 1553 (1.50, 1.15, 24.39 ppm): 10 chemical-shift based assignments, quality = 0.799, support = 7.33, residual support = 319.4: * O T HD2 LYS+ 121 - HG2 LYS+ 121 2.86 +/- 0.07 42.967% * 75.5250% (1.00 10.00 7.16 319.37) = 70.978% kept O T HB3 LYS+ 121 - HG2 LYS+ 121 2.73 +/- 0.08 56.921% * 23.3106% (0.31 10.00 7.75 319.37) = 29.022% kept T QD LYS+ 66 - HG2 LYS+ 121 11.51 +/- 1.10 0.012% * 0.6048% (0.80 10.00 0.02 0.02) = 0.000% HG LEU 104 - HG2 LYS+ 121 8.82 +/- 1.03 0.077% * 0.0233% (0.31 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 111 - HG2 LYS+ 121 13.14 +/- 0.54 0.005% * 0.1681% (0.22 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HG2 LYS+ 121 11.74 +/- 1.48 0.015% * 0.0132% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG2 LYS+ 121 17.68 +/- 0.84 0.001% * 0.0749% (0.99 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HG2 LYS+ 121 19.97 +/- 0.99 0.000% * 0.1495% (0.20 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HG2 LYS+ 121 20.70 +/- 1.09 0.000% * 0.0577% (0.76 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HG2 LYS+ 121 22.58 +/- 0.97 0.000% * 0.0729% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 1554 (2.75, 1.15, 24.39 ppm): 5 chemical-shift based assignments, quality = 0.996, support = 6.28, residual support = 312.2: * O QE LYS+ 121 - HG2 LYS+ 121 2.63 +/- 0.58 95.911% * 60.5664% (1.00 6.31 319.37) = 97.316% kept HB3 HIS 122 - HG2 LYS+ 121 6.48 +/- 1.37 4.088% * 39.1862% (0.84 4.89 51.81) = 2.684% kept HG2 GLN 30 - HG2 LYS+ 121 24.69 +/- 1.21 0.000% * 0.1318% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HG2 LYS+ 121 26.83 +/- 1.15 0.000% * 0.0860% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HG2 LYS+ 121 29.59 +/- 0.82 0.000% * 0.0296% (0.15 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1555 (3.94, 0.80, 24.39 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 6.69, residual support = 319.4: * O T HA LYS+ 121 - HG3 LYS+ 121 3.41 +/- 0.10 94.609% * 98.4706% (1.00 10.00 6.69 319.37) = 99.996% kept QB SER 117 - HG3 LYS+ 121 6.07 +/- 0.61 3.497% * 0.0822% (0.84 1.00 0.02 0.02) = 0.003% HA ALA 120 - HG3 LYS+ 121 7.60 +/- 0.06 0.778% * 0.0753% (0.76 1.00 0.02 1.02) = 0.001% T HA LYS+ 65 - QD2 LEU 73 10.99 +/- 0.47 0.090% * 0.1145% (0.12 10.00 0.02 0.02) = 0.000% HA PHE 60 - QD2 LEU 73 8.60 +/- 1.24 0.615% * 0.0093% (0.09 1.00 0.02 0.75) = 0.000% HB THR 94 - QD2 LEU 73 11.02 +/- 1.77 0.151% * 0.0333% (0.34 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QD2 LEU 73 16.09 +/- 0.94 0.009% * 0.3358% (0.34 10.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 121 17.02 +/- 0.59 0.006% * 0.3359% (0.34 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD2 LEU 73 10.44 +/- 0.90 0.136% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HA PHE 60 - HG3 LYS+ 121 12.78 +/- 0.52 0.036% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% QB SER 48 - QD2 LEU 73 13.99 +/- 0.96 0.022% * 0.0318% (0.32 1.00 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 121 16.67 +/- 0.53 0.007% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% QB SER 117 - QD2 LEU 73 15.45 +/- 1.20 0.013% * 0.0280% (0.28 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD2 LEU 73 16.20 +/- 0.91 0.009% * 0.0257% (0.26 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD2 LEU 73 17.90 +/- 1.15 0.005% * 0.0333% (0.34 1.00 0.02 0.02) = 0.000% QB SER 85 - QD2 LEU 73 15.44 +/- 0.76 0.012% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 121 19.92 +/- 1.33 0.003% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HG3 LYS+ 121 25.33 +/- 0.44 0.001% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 121 25.63 +/- 0.54 0.001% * 0.0931% (0.95 1.00 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 121 28.77 +/- 0.56 0.000% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1556 (1.66, 0.80, 24.39 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 7.14, residual support = 319.4: * O T HB2 LYS+ 121 - HG3 LYS+ 121 2.73 +/- 0.08 98.258% * 98.6953% (1.00 10.00 7.14 319.37) = 99.999% kept T HB2 LEU 123 - HG3 LYS+ 121 8.24 +/- 0.33 0.139% * 0.3046% (0.31 10.00 0.02 2.43) = 0.000% HD2 LYS+ 74 - QD2 LEU 73 6.14 +/- 0.85 1.408% * 0.0204% (0.21 1.00 0.02 41.13) = 0.000% QD LYS+ 38 - QD2 LEU 73 11.35 +/- 2.22 0.068% * 0.0302% (0.31 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - QD2 LEU 73 14.24 +/- 1.06 0.005% * 0.3366% (0.34 10.00 0.02 0.02) = 0.000% QD LYS+ 102 - HG3 LYS+ 121 12.31 +/- 1.38 0.018% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% HB VAL 83 - QD2 LEU 73 11.21 +/- 0.87 0.023% * 0.0330% (0.33 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - QD2 LEU 73 11.45 +/- 0.73 0.020% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 57 - QD2 LEU 73 10.74 +/- 0.91 0.030% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 121 16.13 +/- 1.29 0.003% * 0.0885% (0.90 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - HG3 LYS+ 121 17.17 +/- 0.52 0.002% * 0.0985% (1.00 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG3 LYS+ 121 14.13 +/- 1.07 0.006% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD2 LEU 73 13.49 +/- 1.19 0.008% * 0.0177% (0.18 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 121 18.39 +/- 0.75 0.001% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 121 16.52 +/- 0.20 0.002% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD2 LEU 73 14.51 +/- 1.43 0.005% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 121 18.99 +/- 0.37 0.001% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD2 LEU 73 16.54 +/- 0.95 0.002% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 121 26.08 +/- 0.90 0.000% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QD2 LEU 73 19.18 +/- 1.80 0.001% * 0.0094% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 1557 (1.15, 0.80, 24.39 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 319.4: * O T HG2 LYS+ 121 - HG3 LYS+ 121 1.75 +/- 0.00 99.890% * 98.9593% (1.00 10.00 6.31 319.37) = 100.000% kept T HB3 LEU 31 - QD2 LEU 73 6.82 +/- 0.57 0.032% * 0.0938% (0.09 10.00 0.02 3.18) = 0.000% QB ALA 20 - QD2 LEU 73 6.19 +/- 0.46 0.057% * 0.0270% (0.27 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HG3 LYS+ 121 8.87 +/- 0.33 0.006% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HG3 LYS+ 121 8.92 +/- 0.58 0.006% * 0.0305% (0.31 1.00 0.02 0.63) = 0.000% QG2 VAL 107 - QD2 LEU 73 10.68 +/- 1.30 0.003% * 0.0312% (0.31 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HG3 LYS+ 121 11.09 +/- 0.68 0.002% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 121 - QD2 LEU 73 15.81 +/- 1.22 0.000% * 0.3375% (0.34 10.00 0.02 0.02) = 0.000% HG13 ILE 103 - QD2 LEU 73 10.61 +/- 1.42 0.003% * 0.0164% (0.17 1.00 0.02 0.02) = 0.000% T HB3 LEU 31 - HG3 LYS+ 121 20.32 +/- 1.17 0.000% * 0.2751% (0.28 10.00 0.02 0.02) = 0.000% HG13 ILE 119 - QD2 LEU 73 12.69 +/- 1.11 0.001% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 20 - HG3 LYS+ 121 20.43 +/- 0.55 0.000% * 0.0792% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 1558 (0.80, 0.80, 24.39 ppm): 2 diagonal assignments: * HG3 LYS+ 121 - HG3 LYS+ 121 (1.00) kept QD2 LEU 73 - QD2 LEU 73 (0.12) kept Peak 1559 (1.50, 0.80, 24.39 ppm): 20 chemical-shift based assignments, quality = 0.622, support = 6.82, residual support = 319.4: O T HB3 LYS+ 121 - HG3 LYS+ 121 2.31 +/- 0.03 78.567% * 23.1874% (0.31 10.00 7.08 319.37) = 54.645% kept * O T HD2 LYS+ 121 - HG3 LYS+ 121 2.90 +/- 0.06 20.126% * 75.1260% (1.00 10.00 6.52 319.37) = 45.354% kept QG2 THR 26 - QD2 LEU 73 5.68 +/- 0.88 0.530% * 0.0247% (0.33 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD2 LEU 73 5.35 +/- 0.31 0.552% * 0.0196% (0.26 1.00 0.02 41.13) = 0.000% T HD3 LYS+ 74 - QD2 LEU 73 7.46 +/- 0.80 0.100% * 0.0507% (0.07 10.00 0.02 41.13) = 0.000% T QD LYS+ 66 - HG3 LYS+ 121 12.09 +/- 1.08 0.004% * 0.6016% (0.80 10.00 0.02 0.02) = 0.000% HG LEU 104 - HG3 LYS+ 121 7.92 +/- 0.81 0.062% * 0.0232% (0.31 1.00 0.02 0.02) = 0.000% T QD LYS+ 66 - QD2 LEU 73 12.78 +/- 0.59 0.003% * 0.2051% (0.27 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD2 LEU 73 15.05 +/- 1.53 0.001% * 0.2562% (0.34 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 73 11.21 +/- 0.76 0.007% * 0.0254% (0.34 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD2 LEU 73 14.29 +/- 1.15 0.002% * 0.0791% (0.11 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - QD2 LEU 73 8.87 +/- 0.70 0.027% * 0.0045% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HG3 LYS+ 121 11.34 +/- 1.08 0.007% * 0.0132% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG3 LYS+ 121 12.13 +/- 0.66 0.004% * 0.0167% (0.22 1.00 0.02 0.02) = 0.000% HG LEU 104 - QD2 LEU 73 11.62 +/- 1.05 0.006% * 0.0079% (0.11 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HG3 LYS+ 121 19.09 +/- 0.97 0.000% * 0.1487% (0.20 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG3 LYS+ 121 17.71 +/- 0.63 0.000% * 0.0745% (0.99 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HG3 LYS+ 121 19.84 +/- 0.79 0.000% * 0.0574% (0.76 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HG3 LYS+ 121 21.78 +/- 0.66 0.000% * 0.0725% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD2 LEU 73 16.28 +/- 1.71 0.001% * 0.0057% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 1560 (2.75, 0.80, 24.39 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 319.3: * O QE LYS+ 121 - HG3 LYS+ 121 2.65 +/- 0.48 94.017% * 98.9477% (1.00 6.00 319.37) = 99.993% kept HG2 GLN 30 - QD2 LEU 73 5.33 +/- 1.24 5.032% * 0.0773% (0.23 0.02 4.99) = 0.004% HB3 HIS 122 - HG3 LYS+ 121 6.76 +/- 0.94 0.834% * 0.2755% (0.84 0.02 51.81) = 0.002% HB3 ASN 28 - QD2 LEU 73 9.18 +/- 0.52 0.084% * 0.0504% (0.15 0.02 2.91) = 0.000% HB3 HIS 122 - QD2 LEU 73 12.16 +/- 0.94 0.019% * 0.0939% (0.28 0.02 0.02) = 0.000% QE LYS+ 121 - QD2 LEU 73 14.06 +/- 1.93 0.008% * 0.1125% (0.34 0.02 0.02) = 0.000% HB3 ASP- 78 - QD2 LEU 73 13.75 +/- 0.81 0.007% * 0.0174% (0.05 0.02 0.02) = 0.000% HG2 GLN 30 - HG3 LYS+ 121 23.85 +/- 0.88 0.000% * 0.2266% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HG3 LYS+ 121 25.67 +/- 0.90 0.000% * 0.1479% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HG3 LYS+ 121 28.42 +/- 0.71 0.000% * 0.0509% (0.15 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 1561 (3.94, 1.50, 29.95 ppm): 30 chemical-shift based assignments, quality = 0.999, support = 7.41, residual support = 319.1: * T HA LYS+ 121 - HD2 LYS+ 121 3.56 +/- 0.44 56.799% * 97.9188% (1.00 10.00 7.41 319.37) = 99.912% kept QB SER 117 - HD2 LYS+ 121 4.33 +/- 1.37 29.401% * 0.0818% (0.84 1.00 0.02 0.02) = 0.043% T HA ALA 120 - HD2 LYS+ 121 5.94 +/- 0.35 2.906% * 0.7483% (0.76 10.00 0.02 1.02) = 0.039% T HA LYS+ 65 - QD LYS+ 66 5.66 +/- 0.57 5.563% * 0.0415% (0.04 10.00 0.02 27.75) = 0.004% HA ALA 120 - QD LYS+ 66 6.72 +/- 1.15 2.579% * 0.0093% (0.10 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QD LYS+ 66 10.21 +/- 1.06 0.145% * 0.1218% (0.12 10.00 0.02 0.02) = 0.000% HA PHE 60 - HD3 LYS+ 74 7.17 +/- 0.83 1.425% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HD2 LYS+ 121 15.77 +/- 1.13 0.017% * 0.3340% (0.34 10.00 0.02 0.02) = 0.000% HA PHE 60 - HD2 LYS+ 121 11.42 +/- 0.79 0.106% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% HB THR 94 - HD3 LYS+ 74 10.63 +/- 0.83 0.139% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% QB SER 48 - HD3 LYS+ 74 10.88 +/- 1.21 0.134% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HD3 LYS+ 74 12.46 +/- 0.96 0.037% * 0.0521% (0.05 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD LYS+ 66 9.34 +/- 0.88 0.362% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HB THR 94 - HD2 LYS+ 121 16.28 +/- 0.54 0.010% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HA PHE 60 - QD LYS+ 66 9.33 +/- 0.73 0.221% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 66 11.49 +/- 1.02 0.068% * 0.0102% (0.10 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HD3 LYS+ 74 13.07 +/- 0.75 0.037% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HD3 LYS+ 74 19.97 +/- 0.90 0.002% * 0.1527% (0.16 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD2 LYS+ 121 19.20 +/- 1.93 0.006% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 LYS+ 74 14.33 +/- 0.98 0.017% * 0.0063% (0.06 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HD2 LYS+ 121 23.53 +/- 0.27 0.001% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% QB SER 117 - HD3 LYS+ 74 16.71 +/- 0.83 0.007% * 0.0128% (0.13 1.00 0.02 0.02) = 0.000% QB SER 48 - HD2 LYS+ 121 24.56 +/- 0.66 0.001% * 0.0926% (0.95 1.00 0.02 0.02) = 0.000% QB SER 85 - HD3 LYS+ 74 17.44 +/- 0.91 0.007% * 0.0063% (0.06 1.00 0.02 0.02) = 0.000% HA ALA 120 - HD3 LYS+ 74 18.70 +/- 0.91 0.003% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 66 19.19 +/- 0.86 0.003% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 66 21.34 +/- 0.87 0.002% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 66 21.99 +/- 0.88 0.001% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% QB SER 85 - HD2 LYS+ 121 28.64 +/- 0.83 0.000% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 66 27.91 +/- 0.60 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1562 (1.66, 1.50, 29.95 ppm): 30 chemical-shift based assignments, quality = 0.959, support = 7.6, residual support = 313.0: * O T HB2 LYS+ 121 - HD2 LYS+ 121 2.11 +/- 0.08 24.876% * 94.1836% (1.00 10.00 7.81 319.37) = 95.466% kept O HD2 LYS+ 74 - HD3 LYS+ 74 1.75 +/- 0.00 74.875% * 1.4860% (0.09 1.00 3.34 177.84) = 4.533% kept T QD LYS+ 65 - QD LYS+ 66 5.97 +/- 0.92 0.102% * 0.1169% (0.12 10.00 0.02 27.75) = 0.000% HB2 LEU 123 - HD2 LYS+ 121 7.04 +/- 0.38 0.019% * 0.0291% (0.31 1.00 0.02 2.43) = 0.000% T HB2 LYS+ 121 - QD LYS+ 66 9.99 +/- 1.11 0.003% * 0.1171% (0.12 10.00 0.02 0.02) = 0.000% QB ALA 57 - HD3 LYS+ 74 6.04 +/- 0.68 0.060% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD LYS+ 66 6.40 +/- 1.06 0.057% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HD3 LYS+ 74 11.44 +/- 1.03 0.001% * 0.1466% (0.16 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HD2 LYS+ 121 14.51 +/- 1.49 0.000% * 0.4955% (0.53 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HD2 LYS+ 121 15.75 +/- 0.86 0.000% * 0.9397% (1.00 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HD2 LYS+ 121 12.90 +/- 1.09 0.001% * 0.2619% (0.28 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HD2 LYS+ 121 17.53 +/- 2.17 0.000% * 0.8447% (0.90 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HD2 LYS+ 121 17.48 +/- 1.14 0.000% * 0.5713% (0.61 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - QD LYS+ 66 16.28 +/- 2.91 0.000% * 0.1050% (0.11 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HD3 LYS+ 74 17.35 +/- 0.90 0.000% * 0.1469% (0.16 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HD3 LYS+ 74 10.86 +/- 1.62 0.002% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HD3 LYS+ 74 20.18 +/- 3.13 0.000% * 0.1317% (0.14 10.00 0.02 0.02) = 0.000% HB VAL 83 - HD3 LYS+ 74 13.46 +/- 1.02 0.000% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 57 - HD2 LYS+ 121 14.94 +/- 0.33 0.000% * 0.0291% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 57 - QD LYS+ 66 11.58 +/- 0.74 0.001% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QD LYS+ 66 18.86 +/- 0.98 0.000% * 0.0616% (0.07 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HD2 LYS+ 121 17.56 +/- 0.40 0.000% * 0.0321% (0.34 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QD LYS+ 66 14.22 +/- 0.97 0.000% * 0.0071% (0.08 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HD3 LYS+ 74 21.18 +/- 1.07 0.000% * 0.0773% (0.08 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HD3 LYS+ 74 19.14 +/- 1.21 0.000% * 0.0408% (0.04 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QD LYS+ 66 19.22 +/- 1.18 0.000% * 0.0326% (0.03 10.00 0.02 0.02) = 0.000% HB VAL 83 - HD2 LYS+ 121 25.99 +/- 1.20 0.000% * 0.0923% (0.98 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD LYS+ 66 18.79 +/- 0.85 0.000% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HD3 LYS+ 74 19.69 +/- 0.83 0.000% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HB VAL 83 - QD LYS+ 66 25.28 +/- 0.69 0.000% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1563 (1.15, 1.50, 29.95 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 7.16, residual support = 319.4: * O T HG2 LYS+ 121 - HD2 LYS+ 121 2.86 +/- 0.07 95.646% * 99.3656% (1.00 10.00 7.16 319.37) = 99.999% kept QG2 VAL 107 - HD2 LYS+ 121 7.71 +/- 0.29 0.262% * 0.0917% (0.92 1.00 0.02 0.02) = 0.000% QB ALA 20 - HD3 LYS+ 74 5.98 +/- 0.80 1.716% * 0.0124% (0.12 1.00 0.02 8.19) = 0.000% HG13 ILE 119 - HD2 LYS+ 121 6.89 +/- 0.73 0.597% * 0.0307% (0.31 1.00 0.02 0.63) = 0.000% HG13 ILE 119 - QD LYS+ 66 7.46 +/- 1.59 1.615% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 121 - QD LYS+ 66 11.51 +/- 1.10 0.028% * 0.1236% (0.12 10.00 0.02 0.02) = 0.000% QG2 VAL 107 - HD3 LYS+ 74 9.88 +/- 0.85 0.067% * 0.0143% (0.14 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HD2 LYS+ 121 12.54 +/- 1.06 0.016% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QD LYS+ 66 11.41 +/- 0.78 0.027% * 0.0114% (0.11 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 121 - HD3 LYS+ 74 19.97 +/- 0.99 0.001% * 0.1550% (0.16 10.00 0.02 0.02) = 0.000% QB ALA 20 - HD2 LYS+ 121 19.79 +/- 1.10 0.001% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HD3 LYS+ 74 12.91 +/- 0.90 0.013% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 20 - QD LYS+ 66 14.88 +/- 0.61 0.005% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HD3 LYS+ 74 16.40 +/- 0.71 0.003% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HD2 LYS+ 121 21.34 +/- 1.78 0.001% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HD3 LYS+ 74 16.50 +/- 0.49 0.003% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - QD LYS+ 66 17.82 +/- 0.95 0.002% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QD LYS+ 66 20.50 +/- 0.67 0.001% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.05 A, kept. Peak 1564 (0.80, 1.50, 29.95 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 6.52, residual support = 319.3: * O T HG3 LYS+ 121 - HD2 LYS+ 121 2.90 +/- 0.06 48.725% * 99.1222% (1.00 10.00 6.52 319.37) = 99.993% kept QD2 LEU 123 - QD LYS+ 66 2.92 +/- 0.77 50.836% * 0.0060% (0.06 1.00 0.02 0.02) = 0.006% T QD2 LEU 73 - HD3 LYS+ 74 7.46 +/- 0.80 0.207% * 0.0527% (0.05 10.00 0.02 41.13) = 0.000% QD2 LEU 123 - HD2 LYS+ 121 8.26 +/- 0.41 0.106% * 0.0482% (0.49 1.00 0.02 2.43) = 0.000% QD1 ILE 56 - HD2 LYS+ 121 9.88 +/- 0.29 0.032% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% T QD2 LEU 73 - HD2 LYS+ 121 15.05 +/- 1.53 0.003% * 0.3381% (0.34 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD LYS+ 66 12.09 +/- 1.08 0.008% * 0.1233% (0.12 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HD3 LYS+ 74 9.25 +/- 0.76 0.050% * 0.0094% (0.09 1.00 0.02 0.02) = 0.000% T QD2 LEU 73 - QD LYS+ 66 12.78 +/- 0.59 0.007% * 0.0420% (0.04 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - QD LYS+ 66 11.14 +/- 0.80 0.017% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HD3 LYS+ 74 19.09 +/- 0.97 0.001% * 0.1546% (0.16 10.00 0.02 0.02) = 0.000% QD2 LEU 123 - HD3 LYS+ 74 15.70 +/- 0.91 0.002% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HG LEU 31 - HD3 LYS+ 74 14.49 +/- 0.47 0.003% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 31 - HD2 LYS+ 121 21.34 +/- 1.47 0.000% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HG LEU 31 - QD LYS+ 66 20.17 +/- 0.88 0.000% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1565 (1.50, 1.50, 29.95 ppm): 3 diagonal assignments: * HD2 LYS+ 121 - HD2 LYS+ 121 (1.00) kept QD LYS+ 66 - QD LYS+ 66 (0.10) kept HD3 LYS+ 74 - HD3 LYS+ 74 (0.03) kept Peak 1566 (2.75, 1.50, 29.95 ppm): 15 chemical-shift based assignments, quality = 0.997, support = 6.42, residual support = 315.2: * O QE LYS+ 121 - HD2 LYS+ 121 2.25 +/- 0.11 97.298% * 60.6406% (1.00 1.00 6.45 319.37) = 98.460% kept HB3 HIS 122 - HD2 LYS+ 121 6.38 +/- 1.52 2.463% * 37.4632% (0.84 1.00 4.77 51.81) = 1.540% kept HB3 HIS 122 - QD LYS+ 66 6.98 +/- 1.24 0.216% * 0.0195% (0.10 1.00 0.02 0.02) = 0.000% T HG2 GLN 30 - HD3 LYS+ 74 13.72 +/- 0.80 0.002% * 0.2015% (0.11 10.00 0.02 0.02) = 0.000% QE LYS+ 121 - QD LYS+ 66 10.93 +/- 1.22 0.011% * 0.0234% (0.12 1.00 0.02 0.02) = 0.000% T HG2 GLN 30 - HD2 LYS+ 121 24.08 +/- 1.63 0.000% * 1.2920% (0.69 10.00 0.02 0.02) = 0.000% T HG2 GLN 30 - QD LYS+ 66 19.54 +/- 0.67 0.000% * 0.1607% (0.09 10.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HD3 LYS+ 74 11.38 +/- 1.09 0.007% * 0.0045% (0.02 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HD3 LYS+ 74 16.00 +/- 1.01 0.001% * 0.0245% (0.13 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HD3 LYS+ 74 17.16 +/- 1.58 0.001% * 0.0293% (0.16 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HD3 LYS+ 74 18.35 +/- 0.40 0.000% * 0.0132% (0.07 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HD2 LYS+ 121 26.52 +/- 1.55 0.000% * 0.0843% (0.45 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HD2 LYS+ 121 27.50 +/- 0.94 0.000% * 0.0290% (0.15 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - QD LYS+ 66 24.61 +/- 0.43 0.000% * 0.0105% (0.06 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - QD LYS+ 66 24.56 +/- 1.01 0.000% * 0.0036% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 1567 (4.88, 4.88, 56.57 ppm): 1 diagonal assignment: * HA HIS 122 - HA HIS 122 (1.00) kept Peak 1568 (3.45, 4.88, 56.57 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 72.2: * O T HB2 HIS 122 - HA HIS 122 2.53 +/- 0.08 99.998% * 99.8210% (1.00 10.00 3.44 72.20) = 100.000% kept HA LYS+ 112 - HA HIS 122 16.07 +/- 0.31 0.002% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HB THR 46 - HA HIS 122 20.45 +/- 0.61 0.000% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 1569 (2.76, 4.88, 56.57 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.54, residual support = 72.2: * O T HB3 HIS 122 - HA HIS 122 2.75 +/- 0.35 94.570% * 99.8240% (1.00 10.00 3.54 72.20) = 99.995% kept QE LYS+ 121 - HA HIS 122 6.55 +/- 1.58 5.429% * 0.0834% (0.84 1.00 0.02 51.81) = 0.005% HG2 GLN 30 - HA HIS 122 21.49 +/- 0.64 0.001% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HA HIS 122 24.65 +/- 0.64 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HA HIS 122 28.90 +/- 0.79 0.000% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1570 (4.88, 3.45, 31.73 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 72.2: * O T HA HIS 122 - HB2 HIS 122 2.53 +/- 0.08 99.977% * 99.8702% (1.00 10.00 3.44 72.20) = 100.000% kept HA VAL 41 - HB2 HIS 122 10.52 +/- 0.83 0.022% * 0.0800% (0.80 1.00 0.02 0.02) = 0.000% HA PHE 45 - HB2 HIS 122 18.54 +/- 0.69 0.001% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA MET 92 - HB2 HIS 122 22.92 +/- 0.64 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 1571 (3.45, 3.45, 31.73 ppm): 1 diagonal assignment: * HB2 HIS 122 - HB2 HIS 122 (1.00) kept Peak 1572 (2.76, 3.45, 31.73 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.11, residual support = 72.2: * O T HB3 HIS 122 - HB2 HIS 122 1.75 +/- 0.00 99.760% * 99.8240% (1.00 10.00 4.11 72.20) = 100.000% kept QE LYS+ 121 - HB2 HIS 122 7.90 +/- 1.74 0.239% * 0.0834% (0.84 1.00 0.02 51.81) = 0.000% HG2 GLN 30 - HB2 HIS 122 19.71 +/- 0.70 0.000% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 HIS 122 23.53 +/- 0.67 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HB2 HIS 122 27.36 +/- 0.87 0.000% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 1573 (4.88, 2.76, 31.73 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.54, residual support = 72.2: * O T HA HIS 122 - HB3 HIS 122 2.75 +/- 0.35 99.967% * 99.8702% (1.00 10.00 3.54 72.20) = 100.000% kept HA VAL 41 - HB3 HIS 122 10.76 +/- 1.05 0.031% * 0.0800% (0.80 1.00 0.02 0.02) = 0.000% HA PHE 45 - HB3 HIS 122 17.81 +/- 0.60 0.002% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA MET 92 - HB3 HIS 122 21.80 +/- 0.57 0.001% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 1574 (3.45, 2.76, 31.73 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.11, residual support = 72.2: * O T HB2 HIS 122 - HB3 HIS 122 1.75 +/- 0.00 100.000% * 99.8210% (1.00 10.00 4.11 72.20) = 100.000% kept HA LYS+ 112 - HB3 HIS 122 14.46 +/- 0.77 0.000% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HB THR 46 - HB3 HIS 122 18.18 +/- 0.62 0.000% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 2.58 A violated in 0 structures by 0.00 A, kept. Peak 1575 (2.76, 2.76, 31.73 ppm): 1 diagonal assignment: * HB3 HIS 122 - HB3 HIS 122 (1.00) kept Peak 1576 (4.38, 4.38, 55.67 ppm): 1 diagonal assignment: * HA LEU 123 - HA LEU 123 (1.00) kept Peak 1577 (1.68, 4.38, 55.67 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 202.9: * O T HB2 LEU 123 - HA LEU 123 3.01 +/- 0.01 99.476% * 98.5720% (1.00 10.00 6.00 202.89) = 99.999% kept T QD LYS+ 99 - HA LEU 123 9.75 +/- 0.84 0.103% * 0.4052% (0.41 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LEU 123 7.63 +/- 0.20 0.383% * 0.0304% (0.31 1.00 0.02 2.43) = 0.000% T QD LYS+ 106 - HA LEU 123 16.42 +/- 0.76 0.004% * 0.4419% (0.45 10.00 0.02 0.02) = 0.000% QD LYS+ 65 - HA LEU 123 12.57 +/- 0.83 0.021% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HA LEU 123 16.28 +/- 1.93 0.006% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA LEU 123 17.46 +/- 1.28 0.003% * 0.0910% (0.92 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LEU 123 19.87 +/- 0.62 0.001% * 0.0884% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LEU 123 20.19 +/- 0.79 0.001% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LEU 123 23.02 +/- 0.38 0.001% * 0.0984% (1.00 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LEU 123 24.95 +/- 0.78 0.000% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LEU 123 30.03 +/- 0.87 0.000% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 1578 (1.63, 4.38, 55.67 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.89, residual support = 202.9: * O T HB3 LEU 123 - HA LEU 123 2.51 +/- 0.06 99.997% * 99.6484% (1.00 10.00 5.89 202.89) = 100.000% kept QB ALA 57 - HA LEU 123 16.62 +/- 0.39 0.001% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HA LEU 123 20.65 +/- 1.94 0.000% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA LEU 123 20.56 +/- 0.52 0.000% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LEU 123 19.21 +/- 0.68 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA LEU 123 25.32 +/- 0.74 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 1579 (1.85, 4.38, 55.67 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 5.34, residual support = 202.9: * O T HG LEU 123 - HA LEU 123 3.51 +/- 0.56 88.058% * 98.6685% (0.69 10.00 5.34 202.89) = 99.995% kept QB LYS+ 66 - HA LEU 123 5.38 +/- 0.53 10.716% * 0.0222% (0.15 1.00 0.02 0.02) = 0.003% HG3 PRO 68 - HA LEU 123 9.51 +/- 1.94 1.081% * 0.1326% (0.92 1.00 0.02 0.02) = 0.002% HB3 ASP- 105 - HA LEU 123 11.46 +/- 0.70 0.099% * 0.1200% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA LEU 123 15.56 +/- 0.45 0.015% * 0.0756% (0.53 1.00 0.02 0.02) = 0.000% T HB ILE 56 - HA LEU 123 19.35 +/- 0.41 0.004% * 0.2516% (0.18 10.00 0.02 0.02) = 0.000% HB ILE 103 - HA LEU 123 18.31 +/- 0.76 0.006% * 0.1288% (0.90 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA LEU 123 19.40 +/- 1.45 0.004% * 0.1043% (0.73 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 123 17.95 +/- 0.84 0.007% * 0.0591% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA LEU 123 17.04 +/- 0.89 0.009% * 0.0399% (0.28 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA LEU 123 24.67 +/- 0.68 0.001% * 0.1246% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA LEU 123 23.94 +/- 1.12 0.001% * 0.0987% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA LEU 123 32.35 +/- 0.59 0.000% * 0.0929% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA LEU 123 31.96 +/- 0.57 0.000% * 0.0813% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.29 A, kept. Peak 1580 (0.86, 4.38, 55.67 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.97, residual support = 202.9: * T QD1 LEU 123 - HA LEU 123 2.16 +/- 0.54 99.836% * 99.6081% (1.00 10.00 5.97 202.89) = 100.000% kept QG1 VAL 70 - HA LEU 123 8.12 +/- 0.69 0.110% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA LEU 123 11.07 +/- 0.87 0.016% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HA LEU 123 10.24 +/- 0.75 0.033% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HA LEU 123 15.27 +/- 1.05 0.002% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA LEU 123 15.39 +/- 1.09 0.002% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 3 structures by 0.10 A, kept. Peak 1581 (0.82, 4.38, 55.67 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.76, residual support = 202.9: * T QD2 LEU 123 - HA LEU 123 2.93 +/- 0.10 99.845% * 99.9316% (1.00 10.00 4.76 202.89) = 100.000% kept HG3 LYS+ 121 - HA LEU 123 9.15 +/- 0.44 0.116% * 0.0486% (0.49 1.00 0.02 2.43) = 0.000% HB3 LEU 104 - HA LEU 123 11.07 +/- 0.87 0.038% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.16 A, kept. Peak 1582 (4.38, 1.68, 43.16 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 202.9: * O T HA LEU 123 - HB2 LEU 123 3.01 +/- 0.01 99.956% * 98.7431% (1.00 10.00 6.00 202.89) = 100.000% kept T HA LYS+ 99 - HB2 LEU 123 15.08 +/- 0.89 0.007% * 0.8565% (0.87 10.00 0.02 0.02) = 0.000% HA ASP- 113 - HB2 LEU 123 13.02 +/- 0.26 0.016% * 0.0520% (0.53 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 LEU 123 15.57 +/- 0.36 0.005% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB2 LEU 123 15.22 +/- 0.73 0.006% * 0.0520% (0.53 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 LEU 123 14.61 +/- 0.52 0.008% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB2 LEU 123 22.52 +/- 1.35 0.001% * 0.0953% (0.97 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB2 LEU 123 19.83 +/- 0.62 0.001% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 LEU 123 24.90 +/- 1.15 0.000% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1583 (1.68, 1.68, 43.16 ppm): 1 diagonal assignment: * HB2 LEU 123 - HB2 LEU 123 (1.00) kept Peak 1585 (1.85, 1.68, 43.16 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 5.39, residual support = 202.9: * O T HG LEU 123 - HB2 LEU 123 2.32 +/- 0.24 99.560% * 97.8726% (0.69 10.00 5.39 202.89) = 100.000% kept QB LYS+ 66 - HB2 LEU 123 6.09 +/- 0.40 0.414% * 0.0220% (0.15 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 LEU 123 10.95 +/- 0.63 0.012% * 0.1190% (0.84 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HB2 LEU 123 14.85 +/- 0.36 0.002% * 0.7496% (0.53 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 LEU 123 11.88 +/- 1.68 0.009% * 0.1315% (0.92 1.00 0.02 0.02) = 0.000% T HB VAL 41 - HB2 LEU 123 18.24 +/- 0.73 0.001% * 0.3962% (0.28 10.00 0.02 0.02) = 0.000% HB ILE 103 - HB2 LEU 123 18.49 +/- 0.65 0.000% * 0.1278% (0.90 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 LEU 123 18.28 +/- 0.73 0.001% * 0.0586% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 LEU 123 21.11 +/- 1.27 0.000% * 0.1035% (0.73 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 LEU 123 22.16 +/- 1.19 0.000% * 0.0979% (0.69 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 LEU 123 17.70 +/- 0.40 0.001% * 0.0250% (0.18 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 LEU 123 23.27 +/- 0.71 0.000% * 0.1236% (0.87 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 LEU 123 31.22 +/- 0.60 0.000% * 0.0922% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 LEU 123 31.78 +/- 0.52 0.000% * 0.0807% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.03 A, kept. Peak 1586 (0.86, 1.68, 43.16 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.01, residual support = 202.9: * O T QD1 LEU 123 - HB2 LEU 123 2.74 +/- 0.30 99.872% * 99.6081% (1.00 10.00 6.01 202.89) = 100.000% kept QG1 VAL 70 - HB2 LEU 123 9.78 +/- 0.57 0.059% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB2 LEU 123 11.45 +/- 0.75 0.023% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 LEU 123 10.37 +/- 0.87 0.040% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HB2 LEU 123 15.65 +/- 0.95 0.003% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 123 16.89 +/- 0.91 0.002% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 1587 (0.82, 1.68, 43.16 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.76, residual support = 202.9: * O T QD2 LEU 123 - HB2 LEU 123 2.99 +/- 0.03 99.730% * 99.4960% (1.00 10.00 4.76 202.89) = 99.999% kept T HG3 LYS+ 121 - HB2 LEU 123 8.24 +/- 0.33 0.235% * 0.4843% (0.49 10.00 0.02 2.43) = 0.001% HB3 LEU 104 - HB2 LEU 123 11.45 +/- 0.75 0.035% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.09 A, kept. Peak 1594 (4.38, 1.85, 26.16 ppm): 9 chemical-shift based assignments, quality = 0.687, support = 5.34, residual support = 202.9: * O T HA LEU 123 - HG LEU 123 3.51 +/- 0.56 99.792% * 99.5102% (0.69 10.00 5.34 202.89) = 100.000% kept HA ASP- 113 - HG LEU 123 12.96 +/- 0.91 0.059% * 0.0524% (0.36 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG LEU 123 14.26 +/- 0.70 0.032% * 0.0975% (0.67 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG LEU 123 12.76 +/- 0.72 0.063% * 0.0373% (0.26 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG LEU 123 14.99 +/- 0.91 0.022% * 0.0863% (0.60 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG LEU 123 14.85 +/- 0.77 0.022% * 0.0524% (0.36 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG LEU 123 18.20 +/- 0.71 0.006% * 0.0339% (0.23 1.00 0.02 0.02) = 0.000% HA ASN 35 - HG LEU 123 22.09 +/- 1.51 0.002% * 0.0960% (0.66 1.00 0.02 0.02) = 0.000% HA SER 13 - HG LEU 123 23.43 +/- 1.26 0.001% * 0.0339% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 1595 (1.68, 1.85, 26.16 ppm): 12 chemical-shift based assignments, quality = 0.687, support = 5.39, residual support = 202.9: * O T HB2 LEU 123 - HG LEU 123 2.32 +/- 0.24 99.833% * 96.6014% (0.69 10.00 5.39 202.89) = 100.000% kept HB2 LYS+ 121 - HG LEU 123 6.96 +/- 0.41 0.144% * 0.0298% (0.21 1.00 0.02 2.43) = 0.000% T QD LYS+ 65 - HG LEU 123 11.06 +/- 0.82 0.011% * 0.3295% (0.23 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG LEU 123 17.40 +/- 0.93 0.001% * 0.8664% (0.62 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG LEU 123 18.70 +/- 1.22 0.000% * 0.8917% (0.63 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG LEU 123 11.63 +/- 0.65 0.008% * 0.0397% (0.28 1.00 0.02 0.02) = 0.000% T HG3 PRO 93 - HG LEU 123 20.40 +/- 0.75 0.000% * 0.9639% (0.69 10.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG LEU 123 18.03 +/- 2.53 0.001% * 0.0547% (0.39 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG LEU 123 15.88 +/- 0.59 0.001% * 0.0433% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG LEU 123 19.52 +/- 0.68 0.000% * 0.0625% (0.44 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG LEU 123 22.77 +/- 1.03 0.000% * 0.0774% (0.55 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG LEU 123 28.80 +/- 0.88 0.000% * 0.0397% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.02 A, kept. Peak 1596 (1.63, 1.85, 26.16 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 5.25, residual support = 202.9: * O T HB3 LEU 123 - HG LEU 123 2.78 +/- 0.03 99.991% * 97.8109% (0.69 10.00 5.25 202.89) = 100.000% kept T HD3 LYS+ 111 - HG LEU 123 18.28 +/- 0.88 0.001% * 0.8772% (0.62 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG LEU 123 21.48 +/- 1.72 0.001% * 0.9781% (0.69 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG LEU 123 14.26 +/- 0.57 0.006% * 0.0848% (0.60 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG LEU 123 17.55 +/- 0.72 0.002% * 0.0554% (0.39 1.00 0.02 0.02) = 0.000% T HG3 ARG+ 54 - HG LEU 123 22.27 +/- 0.89 0.000% * 0.1936% (0.14 10.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.01 A, kept. Peak 1597 (1.85, 1.85, 26.16 ppm): 1 diagonal assignment: * HG LEU 123 - HG LEU 123 (0.47) kept Peak 1598 (0.86, 1.85, 26.16 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 5.62, residual support = 202.9: * O T QD1 LEU 123 - HG LEU 123 2.13 +/- 0.01 99.954% * 99.6081% (0.69 10.00 5.62 202.89) = 100.000% kept QG1 VAL 70 - HG LEU 123 9.06 +/- 0.69 0.019% * 0.0919% (0.63 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HG LEU 123 8.92 +/- 0.72 0.021% * 0.0340% (0.23 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HG LEU 123 12.02 +/- 0.70 0.003% * 0.0832% (0.57 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HG LEU 123 14.23 +/- 0.95 0.001% * 0.0832% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HG LEU 123 15.94 +/- 0.87 0.001% * 0.0996% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1599 (0.82, 1.85, 26.16 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 4.44, residual support = 202.9: * O T QD2 LEU 123 - HG LEU 123 2.13 +/- 0.01 99.981% * 99.9316% (0.69 10.00 4.44 202.89) = 100.000% kept HG3 LYS+ 121 - HG LEU 123 9.19 +/- 0.39 0.016% * 0.0486% (0.33 1.00 0.02 2.43) = 0.000% HB3 LEU 104 - HG LEU 123 12.02 +/- 0.70 0.003% * 0.0198% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1600 (4.38, 0.86, 26.01 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.97, residual support = 202.9: * T HA LEU 123 - QD1 LEU 123 2.16 +/- 0.54 99.912% * 99.5102% (1.00 10.00 5.97 202.89) = 100.000% kept HA ILE 56 - QD1 LEU 123 11.97 +/- 0.47 0.014% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% HA PRO 58 - QD1 LEU 123 10.61 +/- 0.49 0.028% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QD1 LEU 123 11.62 +/- 0.48 0.020% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QD1 LEU 123 11.05 +/- 1.05 0.010% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HA LEU 40 - QD1 LEU 123 10.88 +/- 0.87 0.011% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA ASN 35 - QD1 LEU 123 16.87 +/- 1.11 0.001% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QD1 LEU 123 13.85 +/- 0.66 0.003% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HA SER 13 - QD1 LEU 123 18.20 +/- 1.01 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 1601 (1.68, 0.86, 26.01 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.01, residual support = 202.9: * O T HB2 LEU 123 - QD1 LEU 123 2.74 +/- 0.30 97.655% * 99.3293% (1.00 10.00 6.01 202.89) = 99.999% kept HB2 LYS+ 121 - QD1 LEU 123 5.38 +/- 0.16 2.012% * 0.0307% (0.31 1.00 0.02 2.43) = 0.001% QD LYS+ 99 - QD1 LEU 123 8.50 +/- 0.95 0.174% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - QD1 LEU 123 8.79 +/- 0.60 0.117% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QD1 LEU 123 13.67 +/- 1.86 0.013% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 123 14.60 +/- 1.18 0.006% * 0.0917% (0.92 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 123 12.63 +/- 0.54 0.011% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 123 14.94 +/- 0.60 0.004% * 0.0891% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QD1 LEU 123 15.05 +/- 0.69 0.004% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 123 16.90 +/- 0.40 0.002% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 123 18.71 +/- 0.62 0.001% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 83 - QD1 LEU 123 23.06 +/- 0.75 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.14 A, kept. Peak 1602 (1.63, 0.86, 26.01 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.88, residual support = 202.9: * O T HB3 LEU 123 - QD1 LEU 123 3.05 +/- 0.03 99.944% * 99.6484% (1.00 10.00 5.88 202.89) = 100.000% kept QB ALA 57 - QD1 LEU 123 11.78 +/- 0.38 0.031% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QD1 LEU 123 13.77 +/- 0.57 0.012% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QD1 LEU 123 15.60 +/- 0.46 0.006% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - QD1 LEU 123 16.51 +/- 1.60 0.005% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - QD1 LEU 123 18.65 +/- 0.72 0.002% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.40 A, kept. Peak 1603 (1.85, 0.86, 26.01 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 5.62, residual support = 202.9: * O T HG LEU 123 - QD1 LEU 123 2.13 +/- 0.01 74.145% * 98.8924% (0.69 10.00 5.62 202.89) = 99.992% kept QB LYS+ 66 - QD1 LEU 123 2.65 +/- 0.41 25.719% * 0.0222% (0.15 1.00 0.02 0.02) = 0.008% HG3 PRO 68 - QD1 LEU 123 7.65 +/- 1.45 0.110% * 0.1329% (0.92 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD1 LEU 123 8.62 +/- 0.63 0.018% * 0.1203% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD1 LEU 123 11.74 +/- 0.39 0.003% * 0.0757% (0.53 1.00 0.02 0.02) = 0.000% HB ILE 103 - QD1 LEU 123 14.66 +/- 0.66 0.001% * 0.1291% (0.90 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD1 LEU 123 15.44 +/- 1.30 0.001% * 0.1045% (0.73 1.00 0.02 0.02) = 0.000% HB VAL 41 - QD1 LEU 123 13.14 +/- 0.82 0.001% * 0.0400% (0.28 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD1 LEU 123 14.14 +/- 0.83 0.001% * 0.0592% (0.41 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD1 LEU 123 13.79 +/- 0.46 0.001% * 0.0252% (0.18 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD1 LEU 123 18.10 +/- 0.61 0.000% * 0.1249% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD1 LEU 123 17.67 +/- 1.01 0.000% * 0.0989% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD1 LEU 123 24.75 +/- 0.61 0.000% * 0.0931% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD1 LEU 123 24.72 +/- 0.48 0.000% * 0.0815% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1604 (0.86, 0.86, 26.01 ppm): 1 diagonal assignment: * QD1 LEU 123 - QD1 LEU 123 (1.00) kept Peak 1605 (0.82, 0.86, 26.01 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.92, residual support = 202.9: * O T QD2 LEU 123 - QD1 LEU 123 2.11 +/- 0.02 99.916% * 99.7540% (1.00 10.00 4.92 202.89) = 100.000% kept T HB3 LEU 104 - QD1 LEU 123 9.02 +/- 0.74 0.019% * 0.1974% (0.20 10.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - QD1 LEU 123 7.24 +/- 0.35 0.065% * 0.0486% (0.49 1.00 0.02 2.43) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1606 (4.38, 0.82, 23.66 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.76, residual support = 202.9: * T HA LEU 123 - QD2 LEU 123 2.93 +/- 0.10 99.894% * 99.5102% (1.00 10.00 4.76 202.89) = 100.000% kept HA PRO 58 - QD2 LEU 123 10.98 +/- 0.61 0.038% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA ILE 56 - QD2 LEU 123 12.92 +/- 0.42 0.014% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QD2 LEU 123 12.17 +/- 0.31 0.020% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QD2 LEU 123 13.41 +/- 0.95 0.012% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HA LEU 40 - QD2 LEU 123 13.16 +/- 0.81 0.013% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QD2 LEU 123 14.80 +/- 0.78 0.006% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HA ASN 35 - QD2 LEU 123 19.03 +/- 1.16 0.001% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HA SER 13 - QD2 LEU 123 18.86 +/- 1.13 0.002% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.06 A, kept. Peak 1607 (1.68, 0.82, 23.66 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.76, residual support = 202.9: * O T HB2 LEU 123 - QD2 LEU 123 2.99 +/- 0.03 99.303% * 99.0560% (1.00 10.00 4.76 202.89) = 99.999% kept T HB2 LYS+ 121 - QD2 LEU 123 7.63 +/- 0.18 0.368% * 0.3057% (0.31 10.00 0.02 2.43) = 0.001% QD LYS+ 65 - QD2 LEU 123 8.58 +/- 0.87 0.234% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD2 LEU 123 10.43 +/- 0.78 0.064% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QD2 LEU 123 15.41 +/- 2.07 0.010% * 0.0561% (0.57 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD2 LEU 123 16.09 +/- 0.46 0.004% * 0.0888% (0.90 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD2 LEU 123 16.75 +/- 1.07 0.004% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD2 LEU 123 14.75 +/- 0.53 0.007% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QD2 LEU 123 17.04 +/- 0.78 0.003% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD2 LEU 123 18.26 +/- 0.44 0.002% * 0.0988% (1.00 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD2 LEU 123 20.43 +/- 0.69 0.001% * 0.0793% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 83 - QD2 LEU 123 25.09 +/- 0.82 0.000% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1608 (1.63, 0.82, 23.66 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.56, residual support = 202.9: * O T HB3 LEU 123 - QD2 LEU 123 2.13 +/- 0.05 99.995% * 99.6484% (1.00 10.00 4.56 202.89) = 100.000% kept QB ALA 57 - QD2 LEU 123 12.34 +/- 0.48 0.003% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QD2 LEU 123 15.31 +/- 0.75 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QD2 LEU 123 16.89 +/- 0.34 0.000% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - QD2 LEU 123 18.01 +/- 1.66 0.000% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - QD2 LEU 123 19.19 +/- 0.69 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 1609 (1.85, 0.82, 23.66 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 4.44, residual support = 202.9: * O T HG LEU 123 - QD2 LEU 123 2.13 +/- 0.01 87.760% * 98.6685% (0.69 10.00 4.44 202.89) = 99.997% kept QB LYS+ 66 - QD2 LEU 123 3.31 +/- 0.68 12.188% * 0.0222% (0.15 1.00 0.02 0.02) = 0.003% HG3 PRO 68 - QD2 LEU 123 8.13 +/- 1.17 0.043% * 0.1326% (0.92 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD2 LEU 123 11.08 +/- 0.58 0.005% * 0.1200% (0.84 1.00 0.02 0.02) = 0.000% T HB ILE 56 - QD2 LEU 123 14.94 +/- 0.44 0.001% * 0.2516% (0.18 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD2 LEU 123 13.83 +/- 0.37 0.001% * 0.0756% (0.53 1.00 0.02 0.02) = 0.000% HB ILE 103 - QD2 LEU 123 17.18 +/- 0.58 0.000% * 0.1288% (0.90 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD2 LEU 123 17.04 +/- 1.35 0.000% * 0.1043% (0.73 1.00 0.02 0.02) = 0.000% HB VAL 41 - QD2 LEU 123 15.43 +/- 0.84 0.001% * 0.0399% (0.28 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD2 LEU 123 18.70 +/- 0.67 0.000% * 0.1246% (0.87 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD2 LEU 123 16.68 +/- 0.77 0.000% * 0.0591% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD2 LEU 123 18.79 +/- 0.88 0.000% * 0.0987% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD2 LEU 123 26.41 +/- 0.78 0.000% * 0.0929% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD2 LEU 123 26.31 +/- 0.59 0.000% * 0.0813% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 1610 (0.86, 0.82, 23.66 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.92, residual support = 202.9: * O T QD1 LEU 123 - QD2 LEU 123 2.11 +/- 0.02 99.913% * 99.6081% (1.00 10.00 4.92 202.89) = 100.000% kept QG1 VAL 70 - QD2 LEU 123 7.78 +/- 0.67 0.046% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 123 8.23 +/- 0.67 0.033% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - QD2 LEU 123 11.48 +/- 0.68 0.004% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD2 LEU 123 12.21 +/- 0.90 0.003% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 123 13.48 +/- 0.96 0.002% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1611 (0.82, 0.82, 23.66 ppm): 1 diagonal assignment: * QD2 LEU 123 - QD2 LEU 123 (1.00) kept Peak 1612 (4.11, 4.11, 54.16 ppm): 2 diagonal assignments: * HA ALA 124 - HA ALA 124 (1.00) kept HA ALA 34 - HA ALA 34 (0.04) kept Peak 1614 (1.35, 4.11, 54.16 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 1.11, residual support = 9.87: * O T QB ALA 124 - HA ALA 124 2.13 +/- 0.02 99.519% * 95.5207% (1.00 10.00 1.11 9.87) = 100.000% kept T HB2 LEU 31 - HA ALA 34 7.88 +/- 0.16 0.039% * 0.1288% (0.07 10.00 0.02 5.55) = 0.000% HG2 LYS+ 38 - HA ALA 34 5.99 +/- 0.94 0.396% * 0.0044% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA ALA 34 9.91 +/- 1.13 0.014% * 0.0195% (0.11 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 124 14.96 +/- 0.51 0.001% * 0.1543% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 34 9.40 +/- 0.95 0.016% * 0.0061% (0.04 1.00 0.02 0.02) = 0.000% T QB ALA 124 - HA ALA 34 18.77 +/- 1.27 0.000% * 0.1992% (0.12 10.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 124 15.09 +/- 0.84 0.001% * 0.0531% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA ALA 124 19.26 +/- 1.03 0.000% * 0.1686% (0.98 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 34 10.51 +/- 0.78 0.008% * 0.0035% (0.02 1.00 0.02 0.02) = 0.000% T HB2 LEU 31 - HA ALA 124 27.37 +/- 0.84 0.000% * 1.1127% (0.65 10.00 0.02 0.02) = 0.000% T QB ALA 84 - HA ALA 124 29.50 +/- 0.48 0.000% * 1.5878% (0.92 10.00 0.02 0.02) = 0.000% T QB ALA 84 - HA ALA 34 20.82 +/- 0.41 0.000% * 0.1839% (0.11 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ALA 124 20.78 +/- 0.68 0.000% * 0.1660% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 124 17.73 +/- 0.94 0.000% * 0.0587% (0.34 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 34 15.13 +/- 0.71 0.001% * 0.0179% (0.10 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 124 20.33 +/- 0.72 0.000% * 0.0974% (0.57 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 124 22.89 +/- 0.50 0.000% * 0.1543% (0.90 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ALA 34 16.35 +/- 0.45 0.000% * 0.0192% (0.11 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 34 13.73 +/- 1.74 0.002% * 0.0039% (0.02 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 124 19.64 +/- 0.72 0.000% * 0.0429% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 124 19.54 +/- 1.69 0.000% * 0.0340% (0.20 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ALA 124 22.34 +/- 1.15 0.000% * 0.0383% (0.22 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 34 17.02 +/- 0.88 0.000% * 0.0068% (0.04 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA ALA 34 20.68 +/- 0.58 0.000% * 0.0159% (0.09 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 34 22.56 +/- 0.81 0.000% * 0.0179% (0.10 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 124 24.69 +/- 0.61 0.000% * 0.0301% (0.18 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA ALA 124 33.90 +/- 0.89 0.000% * 0.1377% (0.80 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 34 26.26 +/- 0.52 0.000% * 0.0113% (0.07 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 34 28.39 +/- 0.47 0.000% * 0.0050% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 1629 (1.35, 1.35, 61.60 ppm): 1 diagonal assignment: * QB ALA 124 - QB ALA 124 (1.00) kept Peak 1630 (4.11, 1.35, 61.60 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 1.11, residual support = 9.87: * O T HA ALA 124 - QB ALA 124 2.13 +/- 0.02 99.995% * 97.9283% (1.00 10.00 1.11 9.87) = 100.000% kept HA LEU 115 - QB ALA 124 11.60 +/- 0.57 0.004% * 0.0858% (0.49 1.00 0.02 0.02) = 0.000% T HA ALA 34 - QB ALA 124 18.77 +/- 1.27 0.000% * 0.6015% (0.34 10.00 0.02 0.02) = 0.000% T HA ASN 28 - QB ALA 124 24.42 +/- 0.84 0.000% * 0.9278% (0.53 10.00 0.02 0.02) = 0.000% HA ARG+ 54 - QB ALA 124 20.97 +/- 0.56 0.000% * 0.1729% (0.98 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QB ALA 124 17.74 +/- 1.32 0.000% * 0.0349% (0.20 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QB ALA 124 22.41 +/- 1.40 0.000% * 0.1141% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QB ALA 124 30.68 +/- 0.80 0.000% * 0.1348% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 1633 (1.63, 1.68, 43.16 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 202.9: * O T HB3 LEU 123 - HB2 LEU 123 1.75 +/- 0.00 100.000% * 97.4949% (1.00 10.00 6.00 202.89) = 100.000% kept T HD3 LYS+ 111 - HB2 LEU 123 18.24 +/- 0.46 0.000% * 0.8744% (0.90 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HB2 LEU 123 19.17 +/- 0.61 0.000% * 0.5520% (0.57 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HB2 LEU 123 22.44 +/- 1.74 0.000% * 0.9749% (1.00 10.00 0.02 0.02) = 0.000% QB ALA 57 - HB2 LEU 123 15.70 +/- 0.35 0.000% * 0.0846% (0.87 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HB2 LEU 123 23.84 +/- 0.75 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1634 (1.63, 1.63, 43.16 ppm): 1 diagonal assignment: * HB3 LEU 123 - HB3 LEU 123 (1.00) kept Peak 1635 (1.68, 1.63, 43.16 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 6.0, residual support = 202.9: O T HB2 LEU 123 - HB3 LEU 123 1.75 +/- 0.00 99.986% * 96.4170% (0.99 10.00 6.00 202.89) = 100.000% kept HB2 LYS+ 121 - HB3 LEU 123 8.03 +/- 0.29 0.011% * 0.0365% (0.38 1.00 0.02 2.43) = 0.000% T QD LYS+ 65 - HB3 LEU 123 12.65 +/- 0.98 0.001% * 0.3999% (0.41 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HB3 LEU 123 18.39 +/- 2.01 0.000% * 0.6293% (0.65 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HB3 LEU 123 19.11 +/- 1.26 0.000% * 0.9388% (0.97 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB3 LEU 123 19.05 +/- 0.60 0.000% * 0.8125% (0.84 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HB3 LEU 123 11.76 +/- 0.80 0.001% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HB3 LEU 123 17.19 +/- 0.89 0.000% * 0.0365% (0.38 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LEU 123 22.80 +/- 0.38 0.000% * 0.0971% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB3 LEU 123 21.60 +/- 0.74 0.000% * 0.0551% (0.57 1.00 0.02 0.02) = 0.000% T HB VAL 83 - HB3 LEU 123 31.08 +/- 0.86 0.000% * 0.4735% (0.49 10.00 0.02 0.02) = 0.000% HB3 MET 92 - HB3 LEU 123 25.04 +/- 0.81 0.000% * 0.0706% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1636 (0.86, 1.63, 43.16 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.88, residual support = 202.9: * O T QD1 LEU 123 - HB3 LEU 123 3.05 +/- 0.03 99.830% * 99.6081% (1.00 10.00 5.88 202.89) = 100.000% kept QG1 VAL 70 - HB3 LEU 123 9.93 +/- 0.66 0.093% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB3 LEU 123 12.64 +/- 0.80 0.022% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB3 LEU 123 11.16 +/- 0.78 0.046% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HB3 LEU 123 16.12 +/- 0.99 0.005% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB3 LEU 123 17.08 +/- 1.06 0.004% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.12 A, kept. Peak 1637 (0.82, 1.63, 43.16 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.56, residual support = 202.9: * O T QD2 LEU 123 - HB3 LEU 123 2.13 +/- 0.05 99.986% * 99.9316% (1.00 10.00 4.56 202.89) = 100.000% kept HG3 LYS+ 121 - HB3 LEU 123 9.79 +/- 0.38 0.011% * 0.0486% (0.49 1.00 0.02 2.43) = 0.000% HB3 LEU 104 - HB3 LEU 123 12.64 +/- 0.80 0.002% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 1638 (1.85, 1.63, 43.16 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 5.25, residual support = 202.9: * O T HG LEU 123 - HB3 LEU 123 2.78 +/- 0.03 98.762% * 95.7694% (0.69 10.00 5.25 202.89) = 99.999% kept T HG3 PRO 68 - HB3 LEU 123 11.20 +/- 1.72 0.044% * 1.2870% (0.92 10.00 0.02 0.02) = 0.001% QB LYS+ 66 - HB3 LEU 123 5.99 +/- 0.53 1.173% * 0.0215% (0.15 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB3 LEU 123 12.45 +/- 0.65 0.013% * 0.1165% (0.84 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HB3 LEU 123 21.30 +/- 1.45 0.001% * 1.0124% (0.73 10.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HB3 LEU 123 24.14 +/- 0.73 0.000% * 1.2094% (0.87 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB3 LEU 123 16.25 +/- 0.37 0.003% * 0.0734% (0.53 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB3 LEU 123 19.80 +/- 0.68 0.001% * 0.1250% (0.90 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB3 LEU 123 19.53 +/- 0.78 0.001% * 0.0573% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB3 LEU 123 18.98 +/- 0.83 0.001% * 0.0388% (0.28 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 LEU 123 23.47 +/- 1.14 0.000% * 0.0958% (0.69 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB3 LEU 123 18.96 +/- 0.39 0.001% * 0.0244% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB3 LEU 123 32.57 +/- 0.66 0.000% * 0.0902% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB3 LEU 123 32.71 +/- 0.55 0.000% * 0.0789% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 1639 (4.38, 1.63, 43.16 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.89, residual support = 202.9: * O T HA LEU 123 - HB3 LEU 123 2.51 +/- 0.06 99.990% * 99.5102% (1.00 10.00 5.89 202.89) = 100.000% kept HA LYS+ 99 - HB3 LEU 123 15.77 +/- 1.00 0.002% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HB3 LEU 123 14.43 +/- 0.31 0.003% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB3 LEU 123 16.71 +/- 0.36 0.001% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 LEU 123 15.82 +/- 0.84 0.002% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 LEU 123 15.21 +/- 0.59 0.002% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB3 LEU 123 22.97 +/- 1.35 0.000% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB3 LEU 123 19.63 +/- 0.76 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 LEU 123 24.40 +/- 1.28 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 1657 (1.50, 1.41, 29.95 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.52, residual support = 319.4: * O HD2 LYS+ 121 - HD3 LYS+ 121 1.75 +/- 0.00 99.196% * 98.3137% (1.00 5.52 319.37) = 99.999% kept O HB3 LYS+ 121 - HD3 LYS+ 121 3.96 +/- 0.20 0.787% * 0.1099% (0.31 0.02 319.37) = 0.001% HG LEU 104 - HD3 LYS+ 121 9.74 +/- 1.83 0.012% * 0.1099% (0.31 0.02 0.02) = 0.000% QD LYS+ 66 - HD3 LYS+ 121 11.91 +/- 1.30 0.001% * 0.2852% (0.80 0.02 0.02) = 0.000% HB3 LEU 40 - HD3 LYS+ 121 12.68 +/- 2.25 0.002% * 0.0624% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 111 - HD3 LYS+ 121 11.13 +/- 1.04 0.002% * 0.0793% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 65 - HD3 LYS+ 121 17.49 +/- 1.33 0.000% * 0.3531% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 74 - HD3 LYS+ 121 19.97 +/- 1.93 0.000% * 0.2722% (0.76 0.02 0.02) = 0.000% QG2 THR 26 - HD3 LYS+ 121 22.34 +/- 1.72 0.000% * 0.3438% (0.97 0.02 0.02) = 0.000% HD3 LYS+ 74 - HD3 LYS+ 121 18.98 +/- 1.41 0.000% * 0.0705% (0.20 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1658 (1.41, 1.41, 29.95 ppm): 1 diagonal assignment: * HD3 LYS+ 121 - HD3 LYS+ 121 (1.00) kept Peak 1659 (1.15, 1.41, 29.95 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 319.4: * O HG2 LYS+ 121 - HD3 LYS+ 121 2.60 +/- 0.33 99.645% * 99.1172% (1.00 6.28 319.37) = 99.999% kept QG2 VAL 107 - HD3 LYS+ 121 8.30 +/- 0.69 0.168% * 0.2913% (0.92 0.02 0.02) = 0.000% HG13 ILE 119 - HD3 LYS+ 121 8.27 +/- 0.81 0.161% * 0.0974% (0.31 0.02 0.63) = 0.000% HG13 ILE 103 - HD3 LYS+ 121 12.33 +/- 1.64 0.024% * 0.1536% (0.49 0.02 0.02) = 0.000% QB ALA 20 - HD3 LYS+ 121 20.57 +/- 1.53 0.001% * 0.2527% (0.80 0.02 0.02) = 0.000% HB3 LEU 31 - HD3 LYS+ 121 21.55 +/- 2.26 0.001% * 0.0878% (0.28 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 1660 (0.80, 1.41, 29.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 319.4: * O T HG3 LYS+ 121 - HD3 LYS+ 121 2.59 +/- 0.31 99.897% * 98.9917% (1.00 10.00 5.98 319.37) = 100.000% kept T QD1 ILE 56 - HD3 LYS+ 121 10.67 +/- 0.46 0.023% * 0.6004% (0.61 10.00 0.02 0.02) = 0.000% QD2 LEU 123 - HD3 LYS+ 121 9.18 +/- 0.59 0.077% * 0.0482% (0.49 1.00 0.02 2.43) = 0.000% T QD2 LEU 73 - HD3 LYS+ 121 15.62 +/- 1.84 0.003% * 0.3377% (0.34 10.00 0.02 0.02) = 0.000% HG LEU 31 - HD3 LYS+ 121 21.65 +/- 2.00 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 1661 (1.66, 1.41, 29.95 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 7.08, residual support = 319.4: * O HB2 LYS+ 121 - HD3 LYS+ 121 3.19 +/- 0.19 99.382% * 97.8578% (1.00 1.00 7.08 319.37) = 99.999% kept HB2 LEU 123 - HD3 LYS+ 121 8.01 +/- 0.69 0.546% * 0.0854% (0.31 1.00 0.02 2.43) = 0.000% T HD3 LYS+ 111 - HD3 LYS+ 121 12.96 +/- 1.37 0.027% * 0.7689% (0.28 10.00 0.02 0.02) = 0.000% QD LYS+ 102 - HD3 LYS+ 121 13.97 +/- 1.71 0.020% * 0.1455% (0.53 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HD3 LYS+ 121 17.56 +/- 2.32 0.006% * 0.2480% (0.90 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - HD3 LYS+ 121 16.93 +/- 1.01 0.005% * 0.2759% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 57 - HD3 LYS+ 121 15.91 +/- 0.53 0.007% * 0.0854% (0.31 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HD3 LYS+ 121 18.43 +/- 1.59 0.003% * 0.1677% (0.61 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HD3 LYS+ 121 18.22 +/- 0.93 0.003% * 0.0943% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 83 - HD3 LYS+ 121 26.40 +/- 1.61 0.000% * 0.2711% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.02 A, kept. Peak 1662 (2.75, 1.41, 29.95 ppm): 5 chemical-shift based assignments, quality = 0.995, support = 5.82, residual support = 311.5: * O QE LYS+ 121 - HD3 LYS+ 121 2.46 +/- 0.11 95.171% * 62.3810% (1.00 5.87 319.37) = 97.052% kept HB3 HIS 122 - HD3 LYS+ 121 7.25 +/- 1.96 4.829% * 37.3448% (0.84 4.20 51.81) = 2.948% kept HG2 GLN 30 - HD3 LYS+ 121 24.70 +/- 2.11 0.000% * 0.1461% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HD3 LYS+ 121 26.78 +/- 2.07 0.000% * 0.0953% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HD3 LYS+ 121 28.24 +/- 1.34 0.000% * 0.0328% (0.15 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 1663 (3.94, 1.41, 29.95 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.63, residual support = 319.2: * T HA LYS+ 121 - HD3 LYS+ 121 3.96 +/- 0.70 62.620% * 99.1042% (1.00 10.00 6.64 319.37) = 99.950% kept QB SER 117 - HD3 LYS+ 121 4.71 +/- 1.55 34.800% * 0.0828% (0.84 1.00 0.02 0.02) = 0.046% HA ALA 120 - HD3 LYS+ 121 7.08 +/- 0.57 2.307% * 0.0757% (0.76 1.00 0.02 1.02) = 0.003% T HA LYS+ 65 - HD3 LYS+ 121 17.03 +/- 1.40 0.032% * 0.3381% (0.34 10.00 0.02 0.02) = 0.000% HA PHE 60 - HD3 LYS+ 121 12.57 +/- 1.04 0.194% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB THR 94 - HD3 LYS+ 121 16.63 +/- 1.12 0.027% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 LYS+ 121 20.28 +/- 2.28 0.015% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HD3 LYS+ 121 24.40 +/- 0.71 0.002% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% QB SER 48 - HD3 LYS+ 121 25.26 +/- 1.08 0.002% * 0.0937% (0.95 1.00 0.02 0.02) = 0.000% QB SER 85 - HD3 LYS+ 121 28.94 +/- 1.25 0.001% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1665 (1.50, 1.52, 32.89 ppm): 1 diagonal assignment: HB3 LYS+ 121 - HB3 LYS+ 121 (0.26) kept Reference assignment not found: HD2 LYS+ 121 - HB3 LYS+ 121 Peak 1666 (1.52, 1.52, 32.89 ppm): 1 diagonal assignment: * HB3 LYS+ 121 - HB3 LYS+ 121 (0.70) kept Peak 1667 (1.15, 1.52, 32.89 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 7.75, residual support = 319.4: * O T HG2 LYS+ 121 - HB3 LYS+ 121 2.73 +/- 0.08 99.666% * 99.7211% (0.84 10.00 7.75 319.37) = 100.000% kept QG2 VAL 107 - HB3 LYS+ 121 8.79 +/- 0.25 0.095% * 0.0921% (0.77 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB3 LYS+ 121 7.74 +/- 0.51 0.219% * 0.0308% (0.26 1.00 0.02 0.63) = 0.000% HG13 ILE 103 - HB3 LYS+ 121 11.50 +/- 0.59 0.019% * 0.0485% (0.41 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB3 LYS+ 121 19.53 +/- 0.52 0.001% * 0.0799% (0.67 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB3 LYS+ 121 19.87 +/- 1.19 0.001% * 0.0277% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 1668 (0.80, 1.52, 32.89 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 7.08, residual support = 319.4: * O T HG3 LYS+ 121 - HB3 LYS+ 121 2.31 +/- 0.03 99.935% * 99.5295% (0.84 10.00 7.08 319.37) = 100.000% kept QD2 LEU 123 - HB3 LYS+ 121 8.08 +/- 0.21 0.055% * 0.0484% (0.41 1.00 0.02 2.43) = 0.000% T QD2 LEU 73 - HB3 LYS+ 121 14.29 +/- 1.15 0.002% * 0.3395% (0.28 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB3 LYS+ 121 11.14 +/- 0.40 0.008% * 0.0604% (0.51 1.00 0.02 0.02) = 0.000% HG LEU 31 - HB3 LYS+ 121 20.08 +/- 1.28 0.000% * 0.0222% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1669 (1.66, 1.52, 32.89 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 8.89, residual support = 319.4: * O T HB2 LYS+ 121 - HB3 LYS+ 121 1.75 +/- 0.00 99.969% * 97.1314% (0.84 10.00 8.89 319.37) = 100.000% kept HB2 LEU 123 - HB3 LYS+ 121 6.87 +/- 0.33 0.029% * 0.0300% (0.26 1.00 0.02 2.43) = 0.000% T QD LYS+ 102 - HB3 LYS+ 121 12.87 +/- 1.28 0.001% * 0.5110% (0.44 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HB3 LYS+ 121 15.61 +/- 1.14 0.000% * 0.8711% (0.75 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB3 LYS+ 121 15.69 +/- 0.76 0.000% * 0.9692% (0.83 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HB3 LYS+ 121 14.87 +/- 1.00 0.000% * 0.2701% (0.23 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HB3 LYS+ 121 17.42 +/- 0.73 0.000% * 0.0589% (0.51 1.00 0.02 0.02) = 0.000% QB ALA 57 - HB3 LYS+ 121 15.72 +/- 0.21 0.000% * 0.0300% (0.26 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LYS+ 121 18.87 +/- 0.31 0.000% * 0.0331% (0.28 1.00 0.02 0.02) = 0.000% HB VAL 83 - HB3 LYS+ 121 25.87 +/- 0.97 0.000% * 0.0952% (0.82 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1670 (2.75, 1.52, 32.89 ppm): 5 chemical-shift based assignments, quality = 0.815, support = 6.76, residual support = 280.7: * QE LYS+ 121 - HB3 LYS+ 121 4.02 +/- 0.37 78.459% * 61.1068% (0.84 1.00 7.03 319.37) = 85.552% kept HB3 HIS 122 - HB3 LYS+ 121 5.17 +/- 0.56 21.537% * 37.5938% (0.70 1.00 5.18 51.81) = 14.448% kept T HG2 GLN 30 - HB3 LYS+ 121 22.92 +/- 0.99 0.003% * 1.1946% (0.57 10.00 0.02 0.02) = 0.000% HB3 ASN 28 - HB3 LYS+ 121 25.25 +/- 0.96 0.001% * 0.0780% (0.37 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HB3 LYS+ 121 27.92 +/- 0.70 0.001% * 0.0268% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 1671 (3.94, 1.52, 32.89 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 8.26, residual support = 319.4: * O T HA LYS+ 121 - HB3 LYS+ 121 2.68 +/- 0.22 98.791% * 99.1042% (0.84 10.00 8.26 319.37) = 99.999% kept HA ALA 120 - HB3 LYS+ 121 6.31 +/- 0.08 0.625% * 0.0757% (0.64 1.00 0.02 1.02) = 0.000% QB SER 117 - HB3 LYS+ 121 6.41 +/- 0.65 0.558% * 0.0828% (0.70 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HB3 LYS+ 121 15.33 +/- 0.77 0.003% * 0.3381% (0.28 10.00 0.02 0.02) = 0.000% HA PHE 60 - HB3 LYS+ 121 11.62 +/- 0.80 0.019% * 0.0276% (0.23 1.00 0.02 0.02) = 0.000% HB THR 94 - HB3 LYS+ 121 16.74 +/- 0.46 0.002% * 0.0982% (0.83 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB3 LYS+ 121 18.27 +/- 1.06 0.001% * 0.0407% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB3 LYS+ 121 24.88 +/- 0.30 0.000% * 0.0982% (0.83 1.00 0.02 0.02) = 0.000% QB SER 48 - HB3 LYS+ 121 25.20 +/- 0.49 0.000% * 0.0937% (0.79 1.00 0.02 0.02) = 0.000% QB SER 85 - HB3 LYS+ 121 28.75 +/- 0.56 0.000% * 0.0407% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 1672 (1.52, 1.66, 32.89 ppm): 9 chemical-shift based assignments, quality = 0.797, support = 8.66, residual support = 319.4: * O T HB3 LYS+ 121 - HB2 LYS+ 121 1.75 +/- 0.00 75.084% * 55.3563% (0.84 10.00 8.89 319.37) = 79.560% kept O T HD2 LYS+ 121 - HB2 LYS+ 121 2.11 +/- 0.08 24.907% * 42.8727% (0.65 10.00 7.81 319.37) = 20.440% kept T QD LYS+ 66 - HB2 LYS+ 121 9.99 +/- 1.11 0.003% * 0.6396% (0.97 10.00 0.02 0.02) = 0.000% HG LEU 104 - HB2 LYS+ 121 9.00 +/- 0.45 0.004% * 0.0554% (0.84 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HB2 LYS+ 121 15.32 +/- 0.57 0.000% * 0.3752% (0.57 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 LYS+ 121 11.36 +/- 0.39 0.001% * 0.0481% (0.73 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HB2 LYS+ 121 17.35 +/- 0.90 0.000% * 0.4552% (0.69 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HB2 LYS+ 121 18.25 +/- 0.56 0.000% * 0.1653% (0.25 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LYS+ 121 21.01 +/- 0.41 0.000% * 0.0323% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1674 (1.52, 3.94, 58.66 ppm): 18 chemical-shift based assignments, quality = 0.785, support = 8.04, residual support = 315.0: * O T HB3 LYS+ 121 - HA LYS+ 121 2.68 +/- 0.22 50.054% * 52.0655% (0.84 10.00 8.26 319.37) = 82.158% kept T HD2 LYS+ 121 - HA LYS+ 121 3.56 +/- 0.44 11.921% * 40.3240% (0.65 10.00 7.41 319.37) = 15.154% kept O T HG2 LYS+ 65 - HA LYS+ 65 2.91 +/- 0.52 37.219% * 2.2150% (0.04 10.00 5.27 161.24) = 2.599% kept T QD LYS+ 66 - HA LYS+ 65 5.66 +/- 0.57 0.745% * 3.7757% (0.06 10.00 5.44 27.75) = 0.089% T QD LYS+ 66 - HA LYS+ 121 10.21 +/- 1.06 0.020% * 0.6016% (0.97 10.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 121 9.87 +/- 0.59 0.020% * 0.0521% (0.84 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA LYS+ 121 16.76 +/- 0.66 0.001% * 0.3529% (0.57 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 65 12.46 +/- 0.96 0.006% * 0.0269% (0.04 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 121 13.68 +/- 0.45 0.003% * 0.0453% (0.73 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 121 19.97 +/- 0.90 0.000% * 0.4282% (0.69 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HA LYS+ 65 15.33 +/- 0.77 0.001% * 0.0327% (0.05 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HA LYS+ 65 15.77 +/- 1.13 0.001% * 0.0253% (0.04 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 65 12.12 +/- 0.39 0.006% * 0.0010% (0.02 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 121 22.88 +/- 0.38 0.000% * 0.0303% (0.49 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 121 20.75 +/- 0.49 0.000% * 0.0155% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 65 17.23 +/- 0.77 0.001% * 0.0033% (0.05 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 65 15.84 +/- 0.67 0.001% * 0.0019% (0.03 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 65 20.08 +/- 0.41 0.000% * 0.0028% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 1675 (1.41, 3.94, 58.66 ppm): 28 chemical-shift based assignments, quality = 0.959, support = 6.58, residual support = 312.8: * T HD3 LYS+ 121 - HA LYS+ 121 3.96 +/- 0.70 21.870% * 97.6597% (1.00 10.00 6.64 319.37) = 95.855% kept O T HG3 LYS+ 65 - HA LYS+ 65 2.80 +/- 0.71 76.127% * 1.2130% (0.01 10.00 5.27 161.24) = 4.144% kept QB ALA 61 - HA LYS+ 65 5.98 +/- 0.27 1.303% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 121 13.03 +/- 0.45 0.012% * 0.0847% (0.87 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA LYS+ 65 6.87 +/- 0.46 0.534% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 121 17.00 +/- 0.66 0.003% * 0.1933% (0.20 10.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA LYS+ 121 12.02 +/- 0.92 0.023% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 121 13.02 +/- 0.64 0.012% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 121 15.42 +/- 0.34 0.004% * 0.0514% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 61 - HA LYS+ 121 14.30 +/- 0.27 0.007% * 0.0301% (0.31 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 121 - HA LYS+ 65 17.03 +/- 1.40 0.002% * 0.0613% (0.06 10.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 65 11.37 +/- 0.80 0.030% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 121 23.90 +/- 1.62 0.000% * 0.2435% (0.25 10.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 65 10.44 +/- 0.49 0.043% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 65 13.64 +/- 0.43 0.008% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 121 22.24 +/- 0.43 0.000% * 0.0974% (1.00 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 65 17.56 +/- 1.41 0.002% * 0.0153% (0.02 10.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 121 22.35 +/- 0.56 0.000% * 0.0592% (0.61 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 65 15.02 +/- 0.97 0.005% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 65 16.57 +/- 0.37 0.003% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 121 25.22 +/- 1.23 0.000% * 0.0592% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 121 27.95 +/- 0.47 0.000% * 0.0942% (0.97 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 121 20.93 +/- 0.43 0.001% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 65 16.39 +/- 0.50 0.003% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 65 14.33 +/- 0.86 0.007% * 0.0009% (0.01 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 121 29.09 +/- 1.08 0.000% * 0.0475% (0.49 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 65 22.83 +/- 0.83 0.000% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 65 23.37 +/- 1.23 0.000% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.05 A, kept. Peak 1676 (2.75, 2.75, 41.87 ppm): 1 diagonal assignment: * QE LYS+ 121 - QE LYS+ 121 (1.00) kept Peak 1684 (0.24, 0.24, 62.25 ppm): 1 diagonal assignment: * QG2 THR 118 - QG2 THR 118 (0.80) kept Peak 1685 (3.69, 3.69, 26.01 ppm): 1 diagonal assignment: * HA THR 118 - HA THR 118 (0.80) kept Peak 1686 (3.88, 3.88, 26.66 ppm): 1 diagonal assignment: * HB THR 118 - HB THR 118 (1.00) kept Peak 1694 (1.98, 1.46, 42.01 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 6.14, residual support = 232.8: * O T HB2 LEU 115 - HB3 LEU 115 1.75 +/- 0.00 99.795% * 98.6779% (1.00 10.00 6.14 232.78) = 100.000% kept T HB2 LEU 67 - HB3 LEU 40 6.85 +/- 1.65 0.074% * 0.0927% (0.09 10.00 0.02 0.02) = 0.000% QB GLU- 114 - HB3 LEU 115 5.79 +/- 0.51 0.098% * 0.0305% (0.31 1.00 0.02 17.29) = 0.000% HG3 PRO 58 - HB3 LEU 115 7.50 +/- 0.51 0.019% * 0.0985% (1.00 1.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HB3 LEU 115 13.59 +/- 0.96 0.001% * 0.7902% (0.80 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 LEU 40 10.14 +/- 2.24 0.011% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 115 11.90 +/- 0.44 0.001% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 115 13.43 +/- 0.96 0.001% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% T HB2 LEU 115 - HB3 LEU 40 17.40 +/- 0.54 0.000% * 0.1158% (0.12 10.00 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 40 12.74 +/- 1.73 0.001% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HB ILE 19 - HB3 LEU 40 12.43 +/- 1.19 0.001% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 LEU 115 17.84 +/- 0.63 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB ILE 19 - HB3 LEU 115 18.00 +/- 0.64 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HB3 LEU 40 15.84 +/- 0.54 0.000% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HB3 LEU 40 20.52 +/- 0.75 0.000% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 40 25.31 +/- 0.59 0.000% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1695 (1.46, 1.46, 42.01 ppm): 2 diagonal assignments: * HB3 LEU 115 - HB3 LEU 115 (1.00) kept HB3 LEU 40 - HB3 LEU 40 (0.04) kept Peak 1704 (2.43, 2.43, 41.54 ppm): 2 diagonal assignments: * QE LYS+ 112 - QE LYS+ 112 (0.70) kept HB3 ASP- 62 - HB3 ASP- 62 (0.07) kept Peak 1709 (1.37, 1.19, 32.81 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 7.16, residual support = 239.6: * O T HB2 LYS+ 112 - HB3 LYS+ 112 1.75 +/- 0.00 99.997% * 98.3538% (1.00 10.00 7.16 239.56) = 100.000% kept HB3 PRO 93 - HB3 LYS+ 112 10.64 +/- 0.86 0.002% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HB3 LYS+ 112 18.15 +/- 0.37 0.000% * 0.9304% (0.95 10.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HB3 LYS+ 112 17.05 +/- 0.46 0.000% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HB3 LYS+ 112 17.81 +/- 0.94 0.000% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 112 14.91 +/- 0.73 0.000% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 112 14.39 +/- 0.68 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HB3 LYS+ 112 23.00 +/- 0.56 0.000% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB3 LYS+ 112 21.06 +/- 0.46 0.000% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB LEU 98 - HB3 LYS+ 112 20.42 +/- 0.27 0.000% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB3 LYS+ 112 21.63 +/- 0.98 0.000% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HB3 LYS+ 112 26.86 +/- 1.32 0.000% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HB3 LYS+ 112 30.81 +/- 1.00 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 12 - HB3 LYS+ 112 29.89 +/- 1.22 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 2.44 A violated in 0 structures by 0.00 A, kept. Peak 1710 (1.19, 1.19, 32.81 ppm): 1 diagonal assignment: * HB3 LYS+ 112 - HB3 LYS+ 112 (1.00) kept Peak 1716 (1.20, 1.11, 29.98 ppm): 6 chemical-shift based assignments, quality = 0.915, support = 4.47, residual support = 239.6: * O HD2 LYS+ 112 - HD3 LYS+ 112 1.75 +/- 0.00 86.055% * 49.8621% (0.95 4.29 239.56) = 86.138% kept O HB3 LYS+ 112 - HD3 LYS+ 112 2.60 +/- 0.59 13.932% * 49.5625% (0.72 5.58 239.56) = 13.862% kept HG3 LYS+ 111 - HD3 LYS+ 112 8.62 +/- 1.22 0.013% * 0.0872% (0.36 0.02 26.79) = 0.000% QG2 THR 94 - HD3 LYS+ 112 13.28 +/- 0.76 0.000% * 0.1861% (0.76 0.02 0.02) = 0.000% HB3 LEU 71 - HD3 LYS+ 112 24.50 +/- 1.07 0.000% * 0.2304% (0.94 0.02 0.02) = 0.000% HG12 ILE 89 - HD3 LYS+ 112 23.80 +/- 0.75 0.000% * 0.0717% (0.29 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1717 (1.11, 1.11, 29.98 ppm): 1 diagonal assignment: * HD3 LYS+ 112 - HD3 LYS+ 112 (0.89) kept Peak 1724 (2.02, 1.53, 33.52 ppm): 12 chemical-shift based assignments, quality = 0.992, support = 6.61, residual support = 309.5: * O HB2 LYS+ 111 - HB3 LYS+ 111 1.75 +/- 0.00 77.873% * 92.5399% (1.00 6.72 315.03) = 98.236% kept QB GLU- 114 - HB3 LYS+ 111 2.23 +/- 0.28 22.125% * 5.8476% (0.57 0.75 1.84) = 1.764% kept HB ILE 119 - HB3 LYS+ 111 10.56 +/- 0.52 0.002% * 0.0613% (0.22 0.02 0.02) = 0.000% HB2 GLN 17 - HB3 LYS+ 111 22.78 +/- 0.76 0.000% * 0.2730% (0.99 0.02 0.02) = 0.000% QB GLU- 15 - HB3 LYS+ 111 23.55 +/- 0.85 0.000% * 0.2730% (0.99 0.02 0.02) = 0.000% HB3 PRO 68 - HB3 LYS+ 111 23.58 +/- 0.47 0.000% * 0.2389% (0.87 0.02 0.02) = 0.000% HB ILE 19 - HB3 LYS+ 111 22.14 +/- 0.74 0.000% * 0.1341% (0.49 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 LYS+ 111 23.02 +/- 0.72 0.000% * 0.1132% (0.41 0.02 0.02) = 0.000% HG3 GLN 30 - HB3 LYS+ 111 25.81 +/- 1.06 0.000% * 0.1341% (0.49 0.02 0.02) = 0.000% HB3 GLU- 25 - HB3 LYS+ 111 29.53 +/- 0.63 0.000% * 0.2470% (0.90 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 LYS+ 111 24.48 +/- 0.60 0.000% * 0.0766% (0.28 0.02 0.02) = 0.000% HB2 GLN 30 - HB3 LYS+ 111 24.40 +/- 1.02 0.000% * 0.0613% (0.22 0.02 0.02) = 0.000% Distance limit 2.45 A violated in 0 structures by 0.00 A, kept. Peak 1725 (1.53, 1.53, 33.52 ppm): 1 diagonal assignment: * HB3 LYS+ 111 - HB3 LYS+ 111 (1.00) kept Peak 1743 (1.09, 1.09, 63.87 ppm): 1 diagonal assignment: * QG1 VAL 107 - QG1 VAL 107 (1.00) kept Peak 1745 (1.15, 1.15, 62.58 ppm): 1 diagonal assignment: * QG2 VAL 107 - QG2 VAL 107 (1.00) kept Peak 1747 (1.09, 4.48, 62.32 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.63, residual support = 55.0: * O T QG1 VAL 107 - HA VAL 107 2.19 +/- 0.09 99.951% * 99.7711% (1.00 10.00 3.63 55.05) = 100.000% kept HD3 LYS+ 112 - HA VAL 107 11.26 +/- 0.71 0.006% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA VAL 107 8.92 +/- 0.90 0.028% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 63 - HA VAL 107 9.66 +/- 0.45 0.015% * 0.0154% (0.15 1.00 0.02 0.13) = 0.000% QG1 VAL 24 - HA VAL 107 17.60 +/- 1.53 0.000% * 0.0833% (0.84 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HA VAL 107 17.88 +/- 0.71 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA VAL 107 19.58 +/- 1.05 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 1748 (1.15, 4.48, 62.32 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.63, residual support = 55.0: * O T QG2 VAL 107 - HA VAL 107 2.53 +/- 0.07 99.893% * 99.7501% (1.00 10.00 3.63 55.05) = 100.000% kept HG13 ILE 103 - HA VAL 107 9.97 +/- 0.33 0.027% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HA VAL 107 10.70 +/- 0.33 0.018% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA VAL 107 8.92 +/- 0.90 0.060% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 20 - HA VAL 107 17.15 +/- 0.49 0.001% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA VAL 107 19.58 +/- 1.05 0.001% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 1750 (1.86, 4.80, 54.18 ppm): 14 chemical-shift based assignments, quality = 0.998, support = 3.02, residual support = 39.5: * O T HB3 ASP- 105 - HA ASP- 105 2.97 +/- 0.05 90.115% * 83.7533% (1.00 10.00 3.00 39.80) = 98.317% kept QB LYS+ 106 - HA ASP- 105 4.46 +/- 0.25 8.269% * 15.6135% (0.87 1.00 4.30 20.18) = 1.682% kept HB ILE 103 - HA ASP- 105 6.27 +/- 0.26 1.066% * 0.0830% (0.99 1.00 0.02 5.48) = 0.001% HG12 ILE 103 - HA ASP- 105 7.04 +/- 0.23 0.527% * 0.0129% (0.15 1.00 0.02 5.48) = 0.000% HG LEU 123 - HA ASP- 105 13.98 +/- 0.77 0.009% * 0.0286% (0.34 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA ASP- 105 15.59 +/- 0.46 0.004% * 0.0375% (0.45 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA ASP- 105 19.05 +/- 1.57 0.002% * 0.0821% (0.98 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA ASP- 105 18.78 +/- 0.65 0.001% * 0.0821% (0.98 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ASP- 105 16.84 +/- 0.45 0.003% * 0.0259% (0.31 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA ASP- 105 18.62 +/- 0.96 0.002% * 0.0286% (0.34 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA ASP- 105 23.22 +/- 0.62 0.000% * 0.0836% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA ASP- 105 23.73 +/- 0.41 0.000% * 0.0792% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA ASP- 105 19.27 +/- 0.85 0.001% * 0.0147% (0.18 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA ASP- 105 25.46 +/- 0.71 0.000% * 0.0751% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 1751 (2.23, 1.86, 47.73 ppm): 9 chemical-shift based assignments, quality = 0.946, support = 3.0, residual support = 39.8: * O T HB2 ASP- 105 - HB3 ASP- 105 1.75 +/- 0.00 99.988% * 99.5527% (0.95 10.00 3.00 39.80) = 100.000% kept HB2 MET 96 - HB3 ASP- 105 9.17 +/- 0.32 0.005% * 0.0638% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 ASP- 105 9.30 +/- 0.78 0.005% * 0.0184% (0.18 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 ASP- 105 13.37 +/- 0.52 0.001% * 0.1032% (0.98 1.00 0.02 0.02) = 0.000% HB VAL 70 - HB3 ASP- 105 11.75 +/- 0.74 0.001% * 0.0234% (0.22 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB3 ASP- 105 18.77 +/- 0.58 0.000% * 0.0638% (0.61 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 ASP- 105 21.75 +/- 0.68 0.000% * 0.1050% (1.00 1.00 0.02 0.02) = 0.000% QG GLN 17 - HB3 ASP- 105 18.19 +/- 0.91 0.000% * 0.0184% (0.18 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 ASP- 105 23.32 +/- 0.75 0.000% * 0.0512% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.45 A violated in 0 structures by 0.00 A, kept. Peak 1752 (1.86, 1.86, 47.73 ppm): 1 diagonal assignment: * HB3 ASP- 105 - HB3 ASP- 105 (1.00) kept Peak 1761 (1.56, 1.37, 25.37 ppm): 20 chemical-shift based assignments, quality = 0.823, support = 5.0, residual support = 142.1: * O HG2 LYS+ 106 - HG3 LYS+ 106 1.75 +/- 0.00 49.999% * 64.3498% (1.00 1.00 4.86 134.24) = 65.575% kept O HG2 LYS+ 33 - HG3 LYS+ 33 1.75 +/- 0.00 49.999% * 33.7817% (0.49 1.00 5.26 157.13) = 34.425% kept T HB3 LYS+ 111 - HG3 LYS+ 106 10.80 +/- 0.49 0.001% * 0.4085% (0.15 10.00 0.02 0.02) = 0.000% HG2 LYS+ 106 - HG3 LYS+ 102 12.04 +/- 1.10 0.001% * 0.0482% (0.18 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 65 11.52 +/- 1.29 0.001% * 0.0195% (0.07 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HG3 LYS+ 106 20.78 +/- 1.52 0.000% * 0.2023% (0.76 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 106 16.34 +/- 0.88 0.000% * 0.0464% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HG3 LYS+ 65 18.26 +/- 1.49 0.000% * 0.0849% (0.32 1.00 0.02 0.02) = 0.000% HG2 LYS+ 106 - HG3 LYS+ 33 20.95 +/- 1.98 0.000% * 0.1682% (0.64 1.00 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 106 22.48 +/- 0.93 0.000% * 0.2624% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 106 - HG3 LYS+ 65 20.43 +/- 1.18 0.000% * 0.1111% (0.42 1.00 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 33 22.57 +/- 1.34 0.000% * 0.1667% (0.63 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HG3 LYS+ 102 18.66 +/- 1.80 0.000% * 0.0369% (0.14 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 33 17.82 +/- 0.95 0.000% * 0.0295% (0.11 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 111 - HG3 LYS+ 102 21.40 +/- 1.30 0.000% * 0.0744% (0.03 10.00 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 65 23.94 +/- 1.04 0.000% * 0.1101% (0.42 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG3 LYS+ 65 19.55 +/- 0.84 0.000% * 0.0171% (0.06 1.00 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 102 28.26 +/- 1.47 0.000% * 0.0478% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG3 LYS+ 33 27.80 +/- 0.77 0.000% * 0.0260% (0.10 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 102 23.29 +/- 1.12 0.000% * 0.0084% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1762 (1.37, 1.37, 25.37 ppm): 4 diagonal assignments: * HG3 LYS+ 106 - HG3 LYS+ 106 (1.00) kept HG3 LYS+ 33 - HG3 LYS+ 33 (0.51) kept HG3 LYS+ 65 - HG3 LYS+ 65 (0.36) kept HG3 LYS+ 102 - HG3 LYS+ 102 (0.17) kept Peak 1770 (1.82, 1.82, 28.60 ppm): 1 diagonal assignment: * HG12 ILE 103 - HG12 ILE 103 (0.64) kept Peak 1771 (1.82, 1.16, 28.60 ppm): 9 chemical-shift based assignments, quality = 0.801, support = 4.3, residual support = 138.4: * O T HG12 ILE 103 - HG13 ILE 103 1.75 +/- 0.00 99.957% * 99.2815% (0.80 10.00 4.30 138.44) = 100.000% kept QB LYS+ 102 - HG13 ILE 103 6.77 +/- 0.35 0.032% * 0.0900% (0.73 1.00 0.02 22.36) = 0.000% HB VAL 41 - HG13 ILE 103 8.91 +/- 1.44 0.010% * 0.1145% (0.92 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG13 ILE 103 13.22 +/- 0.64 0.001% * 0.0702% (0.57 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG13 ILE 103 15.29 +/- 0.74 0.000% * 0.1237% (1.00 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG13 ILE 103 16.29 +/- 0.35 0.000% * 0.1145% (0.92 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG13 ILE 103 18.05 +/- 0.38 0.000% * 0.0752% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG13 ILE 103 17.69 +/- 0.66 0.000% * 0.0652% (0.53 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG13 ILE 103 19.66 +/- 0.77 0.000% * 0.0652% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.00 A, kept. Peak 1773 (1.16, 1.16, 28.60 ppm): 1 diagonal assignment: * HG13 ILE 103 - HG13 ILE 103 (1.00) kept Peak 1786 (1.81, 1.81, 34.65 ppm): 2 diagonal assignments: * QB LYS+ 102 - QB LYS+ 102 (1.00) kept HB VAL 41 - HB VAL 41 (0.22) kept Peak 1825 (0.59, 0.59, 24.39 ppm): 1 diagonal assignment: * QD2 LEU 80 - QD2 LEU 80 (1.00) kept Peak 1828 (1.44, 1.44, 26.98 ppm): 4 diagonal assignments: * HG LEU 80 - HG LEU 80 (0.42) kept HG LEU 73 - HG LEU 73 (0.24) kept HG LEU 40 - HG LEU 40 (0.24) kept HG12 ILE 19 - HG12 ILE 19 (0.12) kept Peak 1835 (2.14, 2.14, 31.53 ppm): 2 diagonal assignments: * HB3 GLU- 79 - HB3 GLU- 79 (1.00) kept HB2 GLN 90 - HB2 GLN 90 (0.23) kept Peak 1858 (1.48, 1.41, 36.69 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 5.53, residual support = 177.8: * O HB2 LYS+ 74 - HB3 LYS+ 74 1.75 +/- 0.00 99.984% * 98.1289% (0.80 5.53 177.84) = 100.000% kept QG2 THR 26 - HB3 LYS+ 74 7.74 +/- 0.36 0.014% * 0.2333% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB3 LYS+ 74 12.56 +/- 1.02 0.001% * 0.1988% (0.45 0.02 0.02) = 0.000% HB3 LEU 40 - HB3 LYS+ 74 16.37 +/- 0.85 0.000% * 0.3977% (0.90 0.02 0.02) = 0.000% HG LEU 115 - HB3 LYS+ 74 17.29 +/- 1.11 0.000% * 0.3046% (0.69 0.02 0.02) = 0.000% HG LEU 67 - HB3 LYS+ 74 15.51 +/- 1.47 0.000% * 0.1106% (0.25 0.02 0.02) = 0.000% HB3 LEU 115 - HB3 LYS+ 74 15.15 +/- 0.65 0.000% * 0.0777% (0.18 0.02 0.02) = 0.000% QB ALA 120 - HB3 LYS+ 74 18.94 +/- 0.44 0.000% * 0.3046% (0.69 0.02 0.02) = 0.000% HG LEU 40 - HB3 LYS+ 74 15.41 +/- 1.15 0.000% * 0.0777% (0.18 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB3 LYS+ 74 20.45 +/- 1.31 0.000% * 0.1664% (0.38 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1859 (1.41, 1.41, 36.69 ppm): 1 diagonal assignment: * HB3 LYS+ 74 - HB3 LYS+ 74 (1.00) kept Peak 1861 (1.53, 1.53, 30.09 ppm): 2 diagonal assignments: * HD3 LYS+ 74 - HD3 LYS+ 74 (1.00) kept HD2 LYS+ 121 - HD2 LYS+ 121 (0.03) kept Peak 1884 (1.22, -0.08, 26.04 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.1, residual support = 208.1: * O T HG12 ILE 89 - HG13 ILE 89 1.75 +/- 0.00 99.999% * 99.3078% (1.00 10.00 5.10 208.14) = 100.000% kept HG2 LYS+ 74 - HG13 ILE 89 12.55 +/- 0.79 0.001% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG13 ILE 89 19.13 +/- 1.00 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HG13 ILE 89 25.07 +/- 0.58 0.000% * 0.4083% (0.41 10.00 0.02 0.02) = 0.000% HG LEU 71 - HG13 ILE 89 21.84 +/- 1.69 0.000% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HG13 ILE 89 20.88 +/- 1.25 0.000% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG13 ILE 89 20.20 +/- 0.95 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG13 ILE 89 23.53 +/- 1.14 0.000% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 1885 (-0.08, -0.08, 26.04 ppm): 1 diagonal assignment: * HG13 ILE 89 - HG13 ILE 89 (1.00) kept Peak 1887 (0.09, 0.09, 50.60 ppm): 1 diagonal assignment: * QD1 ILE 89 - QD1 ILE 89 (1.00) kept Peak 1902 (1.44, 1.44, 27.31 ppm): 5 diagonal assignments: * HG LEU 73 - HG LEU 73 (1.00) kept HG LEU 40 - HG LEU 40 (0.13) kept HG12 ILE 19 - HG12 ILE 19 (0.11) kept HG LEU 80 - HG LEU 80 (0.05) kept HG LEU 115 - HG LEU 115 (0.00) kept Peak 1909 (1.24, 1.24, 27.63 ppm): 2 diagonal assignments: * HG LEU 71 - HG LEU 71 (1.00) kept HG13 ILE 19 - HG13 ILE 19 (0.13) kept Peak 1923 (1.64, 1.64, 57.72 ppm): 1 diagonal assignment: * QB ALA 57 - QB ALA 57 (1.00) kept Peak 1924 (4.26, 1.64, 57.72 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 2.81, residual support = 23.2: * O T HA ALA 57 - QB ALA 57 2.14 +/- 0.01 99.943% * 99.6237% (1.00 10.00 2.81 23.21) = 100.000% kept HA1 GLY 51 - QB ALA 57 8.30 +/- 0.49 0.031% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QB ALA 57 9.14 +/- 0.91 0.019% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QB ALA 57 13.20 +/- 0.75 0.002% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HB THR 77 - QB ALA 57 12.18 +/- 0.87 0.003% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA SER 117 - QB ALA 57 14.18 +/- 0.19 0.001% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HA THR 39 - QB ALA 57 20.19 +/- 0.47 0.000% * 0.0761% (0.76 1.00 0.02 0.02) = 0.000% HA ILE 103 - QB ALA 57 17.87 +/- 0.44 0.000% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HA SER 85 - QB ALA 57 19.09 +/- 0.69 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA MET 11 - QB ALA 57 25.59 +/- 1.28 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 1926 (4.26, 4.26, 57.40 ppm): 1 diagonal assignment: * HA ALA 57 - HA ALA 57 (1.00) kept Peak 1933 (0.79, 0.79, 56.43 ppm): 1 diagonal assignment: * QD1 ILE 56 - QD1 ILE 56 (0.89) kept Peak 1940 (4.27, 4.27, 48.66 ppm): 1 diagonal assignment: * HA1 GLY 51 - HA1 GLY 51 (1.00) kept Peak 1941 (4.27, 3.94, 48.66 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 2.81, residual support = 9.55: * O T HA1 GLY 51 - HA2 GLY 51 1.75 +/- 0.00 99.996% * 97.5263% (1.00 10.00 2.81 9.55) = 100.000% kept HA ALA 57 - HA2 GLY 51 10.12 +/- 0.39 0.003% * 0.0846% (0.87 1.00 0.02 0.02) = 0.000% HB THR 77 - HA2 GLY 51 12.68 +/- 0.52 0.001% * 0.0475% (0.49 1.00 0.02 0.02) = 0.000% T HA SER 85 - HA2 GLY 51 20.07 +/- 0.64 0.000% * 0.4747% (0.49 10.00 0.02 0.02) = 0.000% HA GLU- 79 - HA2 GLY 51 15.98 +/- 0.61 0.000% * 0.0923% (0.95 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HA2 GLY 51 15.25 +/- 0.35 0.000% * 0.0401% (0.41 1.00 0.02 0.02) = 0.000% T HA ILE 103 - HA2 GLY 51 26.27 +/- 0.28 0.000% * 0.5915% (0.61 10.00 0.02 0.02) = 0.000% T HA SER 117 - HA2 GLY 51 22.10 +/- 0.38 0.000% * 0.1505% (0.15 10.00 0.02 0.02) = 0.000% T HA THR 39 - HA2 GLY 51 31.35 +/- 0.29 0.000% * 0.9560% (0.98 10.00 0.02 0.02) = 0.000% HA MET 11 - HA2 GLY 51 38.30 +/- 1.87 0.000% * 0.0366% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 1942 (3.94, 3.94, 48.66 ppm): 1 diagonal assignment: * HA2 GLY 51 - HA2 GLY 51 (1.00) kept Peak 1975 (0.76, 0.76, 22.78 ppm): 3 diagonal assignments: * QG1 VAL 41 - QG1 VAL 41 (1.00) kept QG2 VAL 18 - QG2 VAL 18 (0.58) kept QD2 LEU 104 - QD2 LEU 104 (0.01) kept Peak 1986 (2.86, 2.86, 38.12 ppm): 1 diagonal assignment: * HB3 ASN 35 - HB3 ASN 35 (1.00) kept Peak 2005 (2.11, 2.11, 32.16 ppm): 2 diagonal assignments: * HB VAL 24 - HB VAL 24 (1.00) kept HB2 PRO 68 - HB2 PRO 68 (0.51) kept Peak 2007 (1.07, 1.10, 23.10 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 2.7, residual support = 65.6: * O QG2 VAL 24 - QG1 VAL 24 2.05 +/- 0.05 99.999% * 97.0761% (1.00 1.00 2.70 65.59) = 100.000% kept T QG1 VAL 107 - QG1 VAL 24 15.27 +/- 1.19 0.001% * 1.7935% (0.25 10.00 0.02 0.02) = 0.000% HG LEU 63 - QG1 VAL 24 18.04 +/- 1.32 0.000% * 0.6941% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG1 VAL 24 22.48 +/- 1.65 0.000% * 0.4363% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2010 (4.81, 4.81, 31.51 ppm): 1 diagonal assignment: * HB THR 23 - HB THR 23 (1.00) kept Peak 2025 (0.69, 0.69, 58.05 ppm): 1 diagonal assignment: * QG2 ILE 19 - QG2 ILE 19 (1.00) kept Peak 2031 (3.96, 3.96, 45.84 ppm): 1 diagonal assignment: * HA2 GLY 16 - HA2 GLY 16 (1.00) kept Peak 2038 (1.46, 1.46, 26.98 ppm): 3 diagonal assignments: * HG LEU 40 - HG LEU 40 (1.00) kept HG LEU 115 - HG LEU 115 (0.35) kept HG LEU 73 - HG LEU 73 (0.13) kept Peak 2039 (0.98, 0.98, 24.07 ppm): 1 diagonal assignment: * QD2 LEU 40 - QD2 LEU 40 (1.00) kept Peak 2040 (0.98, 0.98, 27.63 ppm): 1 diagonal assignment: * QD1 LEU 67 - QD1 LEU 67 (1.00) kept Peak 2045 (1.35, 1.35, 27.95 ppm): 1 diagonal assignment: * HG LEU 98 - HG LEU 98 (1.00) kept Peak 2047 (4.99, 4.99, 52.22 ppm): 2 diagonal assignments: * HA LEU 67 - HA LEU 67 (1.00) kept HA ASP- 76 - HA ASP- 76 (0.04) kept Peak 2050 (0.91, 0.91, 26.66 ppm): 1 diagonal assignment: * QD1 LEU 40 - QD1 LEU 40 (1.00) kept Peak 2051 (1.98, 1.98, 42.52 ppm): 1 diagonal assignment: * HB2 LEU 67 - HB2 LEU 67 (0.53) kept Peak 2052 (1.43, 1.43, 42.52 ppm): 1 diagonal assignment: * HB3 LEU 67 - HB3 LEU 67 (0.89) kept Peak 2055 (1.46, 1.46, 26.01 ppm): 2 diagonal assignments: * HG LEU 67 - HG LEU 67 (1.00) kept QG LYS+ 66 - QG LYS+ 66 (0.03) kept Peak 2056 (0.92, 0.92, 24.07 ppm): 1 diagonal assignment: * QD2 LEU 67 - QD2 LEU 67 (1.00) kept Peak 2057 (3.84, 3.84, 51.93 ppm): 1 diagonal assignment: * HD3 PRO 52 - HD3 PRO 52 (1.00) kept Peak 2062 (3.33, 3.33, 50.60 ppm): 2 diagonal assignments: * HD3 PRO 68 - HD3 PRO 68 (1.00) kept HD3 PRO 93 - HD3 PRO 93 (0.18) kept Peak 2063 (3.75, 3.75, 50.60 ppm): 2 diagonal assignments: * HD2 PRO 68 - HD2 PRO 68 (1.00) kept HD3 PRO 58 - HD3 PRO 58 (0.02) kept Peak 2067 (3.72, 3.72, 50.93 ppm): 2 diagonal assignments: * HD3 PRO 58 - HD3 PRO 58 (0.89) kept HD2 PRO 68 - HD2 PRO 68 (0.01) kept Peak 2077 (1.98, 1.98, 28.60 ppm): 1 diagonal assignment: * HG3 PRO 58 - HG3 PRO 58 (1.00) kept Peak 2082 (1.36, 1.36, 34.10 ppm): 1 diagonal assignment: * HB3 PRO 93 - HB3 PRO 93 (1.00) kept Peak 2086 (1.68, 1.68, 24.81 ppm): 1 diagonal assignment: * HG3 PRO 93 - HG3 PRO 93 (1.00) kept Peak 2090 (1.98, 1.98, 27.31 ppm): 1 diagonal assignment: * HG2 PRO 68 - HG2 PRO 68 (0.47) kept Peak 2091 (1.86, 1.86, 27.31 ppm): 2 diagonal assignments: * HG3 PRO 68 - HG3 PRO 68 (1.00) kept HG2 ARG+ 54 - HG2 ARG+ 54 (0.26) kept Peak 2094 (2.02, 2.02, 31.99 ppm): 1 diagonal assignment: * HB3 PRO 68 - HB3 PRO 68 (1.00) kept Peak 2097 (2.12, 2.12, 38.95 ppm): 1 diagonal assignment: * HG3 GLU- 100 - HG3 GLU- 100 (1.00) kept Peak 2111 (1.95, 1.95, 30.44 ppm): 1 diagonal assignment: * HB3 ARG+ 54 - HB3 ARG+ 54 (1.00) kept Peak 2115 (3.25, 3.25, 43.59 ppm): 1 diagonal assignment: * HD3 ARG+ 54 - HD3 ARG+ 54 (1.00) kept Peak 2117 (1.86, 1.86, 27.63 ppm): 2 diagonal assignments: * HG2 ARG+ 54 - HG2 ARG+ 54 (1.00) kept HG3 PRO 68 - HG3 PRO 68 (0.26) kept Peak 2119 (1.60, 1.60, 27.63 ppm): 1 diagonal assignment: * HG3 ARG+ 54 - HG3 ARG+ 54 (1.00) kept Peak 2122 (2.15, 2.15, 30.04 ppm): 2 diagonal assignments: * QB GLU- 36 - QB GLU- 36 (1.00) kept HB3 GLU- 29 - HB3 GLU- 29 (0.27) kept Peak 2133 (2.73, 2.03, 33.78 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.48, residual support = 161.4: * O T HG2 GLN 30 - HG3 GLN 30 1.75 +/- 0.00 99.979% * 99.4743% (1.00 10.00 6.48 161.43) = 100.000% kept HB3 ASN 28 - HG3 GLN 30 8.00 +/- 1.00 0.015% * 0.0918% (0.92 1.00 0.02 8.20) = 0.000% QE LYS+ 121 - HB2 LYS+ 111 9.86 +/- 1.45 0.005% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% T HG2 GLN 30 - HB2 PRO 93 20.83 +/- 1.16 0.000% * 0.0775% (0.08 10.00 0.02 0.02) = 0.000% QE LYS+ 121 - HG3 GLN 30 22.03 +/- 2.22 0.000% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HG3 GLN 30 19.80 +/- 0.76 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 LYS+ 111 15.34 +/- 0.58 0.000% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% T HG2 GLN 30 - HB2 LYS+ 111 27.25 +/- 1.12 0.000% * 0.1999% (0.20 10.00 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 PRO 93 15.62 +/- 1.07 0.000% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 PRO 93 17.84 +/- 0.62 0.000% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 PRO 93 23.09 +/- 1.16 0.000% * 0.0072% (0.07 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 LYS+ 111 29.02 +/- 1.17 0.000% * 0.0185% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 2134 (2.03, 2.03, 33.78 ppm): 3 diagonal assignments: * HG3 GLN 30 - HG3 GLN 30 (1.00) kept HB2 LYS+ 111 - HB2 LYS+ 111 (0.10) kept HB2 PRO 93 - HB2 PRO 93 (0.02) kept Peak 2141 (2.92, 1.55, 25.23 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 4.51, residual support = 157.1: * O QE LYS+ 33 - HG2 LYS+ 33 2.69 +/- 0.40 96.964% * 96.0484% (1.00 4.51 157.13) = 99.996% kept HB2 ASP- 78 - QG LYS+ 81 5.33 +/- 0.52 2.342% * 0.1319% (0.31 0.02 0.02) = 0.003% HB2 ASN 35 - HG2 LYS+ 33 8.38 +/- 0.71 0.151% * 0.1453% (0.34 0.02 0.54) = 0.000% HB2 ASP- 76 - QG LYS+ 81 7.33 +/- 0.51 0.384% * 0.0454% (0.11 0.02 0.02) = 0.000% HB2 ASN 28 - HG2 LYS+ 33 10.59 +/- 0.85 0.039% * 0.4175% (0.98 0.02 0.02) = 0.000% HB2 ASP- 86 - QG LYS+ 81 9.43 +/- 0.50 0.072% * 0.1401% (0.33 0.02 0.02) = 0.000% HB2 ASN 69 - HG2 LYS+ 33 11.84 +/- 2.12 0.031% * 0.0657% (0.15 0.02 0.02) = 0.000% QE LYS+ 65 - HG2 LYS+ 33 17.66 +/- 1.52 0.002% * 0.3820% (0.90 0.02 0.02) = 0.000% HB2 ASN 28 - QG LYS+ 81 16.19 +/- 0.78 0.003% * 0.1999% (0.47 0.02 0.02) = 0.000% HB2 ASN 28 - HG2 LYS+ 106 20.27 +/- 1.96 0.001% * 0.2532% (0.59 0.02 0.02) = 0.000% HB2 ASP- 86 - HG2 LYS+ 106 18.93 +/- 2.01 0.001% * 0.1774% (0.42 0.02 0.02) = 0.000% QE LYS+ 33 - HG2 LYS+ 106 20.54 +/- 2.14 0.001% * 0.2583% (0.61 0.02 0.02) = 0.000% QE LYS+ 65 - HG2 LYS+ 106 19.59 +/- 1.13 0.001% * 0.2317% (0.54 0.02 0.02) = 0.000% HB2 ASN 35 - HG2 LYS+ 106 18.53 +/- 1.56 0.001% * 0.0881% (0.21 0.02 0.02) = 0.000% QE LYS+ 33 - QG LYS+ 81 20.89 +/- 1.07 0.001% * 0.2039% (0.48 0.02 0.02) = 0.000% HB2 ASP- 76 - HG2 LYS+ 33 19.21 +/- 0.75 0.001% * 0.0948% (0.22 0.02 0.02) = 0.000% HB2 ASP- 86 - HG2 LYS+ 33 23.05 +/- 1.12 0.000% * 0.2926% (0.69 0.02 0.02) = 0.000% HB2 ASP- 78 - HG2 LYS+ 106 21.67 +/- 1.27 0.001% * 0.1671% (0.39 0.02 0.02) = 0.000% QE LYS+ 65 - QG LYS+ 81 22.00 +/- 0.79 0.000% * 0.1829% (0.43 0.02 0.02) = 0.000% HB2 ASP- 78 - HG2 LYS+ 33 24.05 +/- 1.09 0.000% * 0.2755% (0.65 0.02 0.02) = 0.000% HB2 ASP- 76 - HG2 LYS+ 106 19.39 +/- 1.38 0.001% * 0.0575% (0.14 0.02 0.02) = 0.000% HB2 ASN 69 - HG2 LYS+ 106 20.22 +/- 1.39 0.001% * 0.0399% (0.09 0.02 0.02) = 0.000% HB2 ASN 35 - QG LYS+ 81 24.30 +/- 1.14 0.000% * 0.0696% (0.16 0.02 0.02) = 0.000% HB2 ASN 69 - QG LYS+ 81 28.72 +/- 0.49 0.000% * 0.0315% (0.07 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 2142 (1.55, 1.55, 25.23 ppm): 3 diagonal assignments: * HG2 LYS+ 33 - HG2 LYS+ 33 (1.00) kept HG2 LYS+ 106 - HG2 LYS+ 106 (0.46) kept QG LYS+ 81 - QG LYS+ 81 (0.40) kept Peak 2144 (1.55, 1.86, 32.27 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.67, residual support = 157.1: * O T HG2 LYS+ 33 - QB LYS+ 33 2.24 +/- 0.08 99.997% * 98.2551% (1.00 10.00 5.67 157.13) = 100.000% kept T HG2 LYS+ 106 - QB LYS+ 33 18.28 +/- 1.60 0.000% * 0.7509% (0.76 10.00 0.02 0.02) = 0.000% T QG LYS+ 81 - QB LYS+ 33 20.23 +/- 0.80 0.000% * 0.8207% (0.84 10.00 0.02 0.02) = 0.000% HG LEU 104 - QB LYS+ 33 14.39 +/- 0.88 0.002% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 33 15.59 +/- 0.54 0.001% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QB LYS+ 33 19.13 +/- 1.18 0.000% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 33 24.38 +/- 0.64 0.000% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 2145 (3.02, 3.78, 58.04 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.45, residual support = 212.3: * QE LYS+ 38 - HA LYS+ 38 4.26 +/- 0.43 71.069% * 97.9908% (1.00 1.00 4.45 212.38) = 99.974% kept QE LYS+ 99 - HA LYS+ 38 7.90 +/- 0.78 2.462% * 0.3951% (0.90 1.00 0.02 0.02) = 0.014% QE LYS+ 38 - HA GLU- 100 6.90 +/- 2.58 15.678% * 0.0266% (0.06 1.00 0.02 0.02) = 0.006% QE LYS+ 99 - HA GLU- 100 6.39 +/- 0.30 7.343% * 0.0239% (0.05 1.00 0.02 40.34) = 0.003% QE LYS+ 102 - HA LYS+ 38 11.53 +/- 1.93 0.303% * 0.4066% (0.92 1.00 0.02 0.02) = 0.002% QE LYS+ 102 - HA GLU- 100 8.24 +/- 1.28 2.806% * 0.0246% (0.06 1.00 0.02 0.02) = 0.001% T HB3 TRP 27 - HA LYS+ 38 15.97 +/- 0.43 0.029% * 0.9807% (0.22 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - HA LYS+ 38 14.11 +/- 0.68 0.064% * 0.0872% (0.20 1.00 0.02 0.02) = 0.000% T HB3 TRP 27 - HA GLU- 100 16.21 +/- 1.02 0.028% * 0.0593% (0.01 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - HA GLU- 100 11.42 +/- 0.40 0.218% * 0.0053% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.02 A, kept. Peak 2154 (3.02, 3.02, 42.83 ppm): 3 diagonal assignments: * QE LYS+ 38 - QE LYS+ 38 (1.00) kept QE LYS+ 99 - QE LYS+ 99 (0.24) kept QE LYS+ 102 - QE LYS+ 102 (0.21) kept Peak 2160 (1.33, 1.33, 26.01 ppm): 2 diagonal assignments: * HG2 LYS+ 99 - HG2 LYS+ 99 (1.00) kept HG2 LYS+ 38 - HG2 LYS+ 38 (0.27) kept Peak 2162 (1.70, 1.70, 30.22 ppm): 2 diagonal assignments: * QD LYS+ 99 - QD LYS+ 99 (1.00) kept QD LYS+ 106 - QD LYS+ 106 (0.80) kept Peak 2172 (1.38, 1.38, 25.13 ppm): 4 diagonal assignments: * HG3 LYS+ 65 - HG3 LYS+ 65 (1.00) kept HG3 LYS+ 33 - HG3 LYS+ 33 (0.86) kept HG3 LYS+ 102 - HG3 LYS+ 102 (0.80) kept HG3 LYS+ 106 - HG3 LYS+ 106 (0.36) kept Peak 2173 (2.93, 1.38, 25.13 ppm): 24 chemical-shift based assignments, quality = 0.9, support = 4.59, residual support = 159.4: * O T QE LYS+ 65 - HG3 LYS+ 65 2.77 +/- 0.61 49.419% * 54.8141% (1.00 10.00 4.28 161.24) = 55.883% kept O T QE LYS+ 33 - HG3 LYS+ 33 2.80 +/- 0.54 50.376% * 42.4513% (0.77 10.00 4.97 157.13) = 44.117% kept HB2 ASN 35 - HG3 LYS+ 33 7.50 +/- 0.58 0.167% * 0.0287% (0.52 1.00 0.02 0.54) = 0.000% HB2 ASN 28 - HG3 LYS+ 33 10.30 +/- 1.59 0.025% * 0.0457% (0.83 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 65 17.83 +/- 1.94 0.001% * 0.4916% (0.90 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 33 18.47 +/- 1.49 0.001% * 0.4733% (0.86 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 102 17.87 +/- 1.68 0.001% * 0.4001% (0.73 10.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 102 12.88 +/- 1.87 0.006% * 0.0271% (0.49 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 106 19.72 +/- 0.63 0.000% * 0.2301% (0.42 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 106 20.38 +/- 1.39 0.000% * 0.2063% (0.38 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 102 23.93 +/- 0.92 0.000% * 0.4461% (0.81 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 102 20.04 +/- 1.74 0.000% * 0.0430% (0.79 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 106 19.55 +/- 1.63 0.001% * 0.0212% (0.39 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 106 18.10 +/- 1.28 0.001% * 0.0140% (0.25 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 33 23.06 +/- 1.81 0.000% * 0.0437% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 106 20.41 +/- 1.26 0.000% * 0.0222% (0.41 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 65 24.23 +/- 1.20 0.000% * 0.0529% (0.97 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 65 23.18 +/- 1.79 0.000% * 0.0332% (0.61 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 102 24.80 +/- 1.68 0.000% * 0.0412% (0.75 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 65 22.28 +/- 1.23 0.000% * 0.0206% (0.38 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 65 28.67 +/- 0.98 0.000% * 0.0506% (0.92 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 33 24.61 +/- 1.04 0.000% * 0.0178% (0.32 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 106 22.51 +/- 0.70 0.000% * 0.0086% (0.16 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 102 30.18 +/- 1.07 0.000% * 0.0167% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2177 (2.16, 2.16, 36.74 ppm): 1 diagonal assignment: * HG3 GLU- 29 - HG3 GLU- 29 (1.00) kept Peak 2178 (2.25, 2.16, 36.74 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 4.59, residual support = 87.2: * O T HB2 GLU- 29 - HG3 GLU- 29 2.34 +/- 0.06 99.994% * 99.1144% (1.00 10.00 4.59 87.17) = 100.000% kept T QG GLN 90 - HG3 GLU- 29 21.99 +/- 1.29 0.000% * 0.4444% (0.45 10.00 0.02 0.02) = 0.000% QG GLU- 14 - HG3 GLU- 29 15.50 +/- 1.74 0.002% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG3 GLU- 29 16.20 +/- 0.55 0.001% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HG3 GLU- 29 15.36 +/- 1.82 0.002% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HG3 GLU- 29 16.93 +/- 0.57 0.001% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG3 GLU- 29 18.06 +/- 0.63 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG3 GLU- 29 20.55 +/- 1.02 0.000% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HG3 GLU- 29 26.80 +/- 1.56 0.000% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HG3 GLU- 29 25.45 +/- 0.69 0.000% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HG3 GLU- 29 27.74 +/- 1.11 0.000% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 2179 (2.43, 2.16, 36.74 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.37, residual support = 87.2: * O T HG2 GLU- 29 - HG3 GLU- 29 1.75 +/- 0.00 100.000% * 99.6674% (1.00 10.00 4.37 87.17) = 100.000% kept HB3 ASP- 86 - HG3 GLU- 29 17.67 +/- 1.44 0.000% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HG3 GLU- 29 18.89 +/- 0.62 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HG3 GLU- 29 18.53 +/- 0.94 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HG3 GLU- 29 26.36 +/- 0.81 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HG3 GLU- 29 27.74 +/- 0.60 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HB VAL 107 - HG3 GLU- 29 24.37 +/- 0.64 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 2192 (2.21, 1.79, 31.50 ppm): 7 chemical-shift based assignments, quality = 0.764, support = 4.31, residual support = 83.5: * O T QG GLN 17 - HB3 GLN 17 2.49 +/- 0.04 99.977% * 98.5118% (0.76 10.00 4.31 83.53) = 100.000% kept T HB VAL 70 - HB3 GLN 17 10.55 +/- 0.83 0.019% * 1.0767% (0.84 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HB3 GLN 17 17.23 +/- 0.64 0.001% * 0.1278% (0.99 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 GLN 17 16.18 +/- 1.14 0.001% * 0.0730% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 GLN 17 20.10 +/- 0.91 0.000% * 0.0834% (0.65 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 GLN 17 20.52 +/- 1.03 0.000% * 0.0834% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 GLN 17 20.70 +/- 0.78 0.000% * 0.0440% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 2193 (1.79, 1.79, 31.50 ppm): 1 diagonal assignment: * HB3 GLN 17 - HB3 GLN 17 (1.00) kept Peak 2195 (4.42, 1.79, 31.50 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.5: * O T HA GLN 17 - HB3 GLN 17 2.68 +/- 0.34 95.582% * 99.5390% (1.00 10.00 4.00 83.53) = 99.997% kept HA GLU- 15 - HB3 GLN 17 5.15 +/- 0.63 4.361% * 0.0564% (0.57 1.00 0.02 0.77) = 0.003% HA SER 13 - HB3 GLN 17 10.85 +/- 1.08 0.036% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 GLN 17 12.92 +/- 1.16 0.009% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB3 GLN 17 14.21 +/- 0.44 0.006% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HA SER 37 - HB3 GLN 17 17.48 +/- 1.82 0.002% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 GLN 17 17.32 +/- 0.89 0.002% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 GLN 17 16.02 +/- 0.76 0.003% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 2196 (2.01, 1.79, 31.50 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.5: * O T HB2 GLN 17 - HB3 GLN 17 1.75 +/- 0.00 99.921% * 97.4347% (1.00 10.00 4.00 83.53) = 99.999% kept T QB GLU- 15 - HB3 GLN 17 6.36 +/- 0.38 0.047% * 0.9743% (1.00 10.00 0.02 0.77) = 0.000% T HB3 PRO 68 - HB3 GLN 17 9.64 +/- 2.71 0.010% * 0.7802% (0.80 10.00 0.02 0.02) = 0.000% HB ILE 19 - HB3 GLN 17 7.91 +/- 0.92 0.017% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HB3 GLN 17 12.47 +/- 1.35 0.001% * 0.4006% (0.41 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 GLN 17 11.25 +/- 1.94 0.002% * 0.0474% (0.49 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HB3 GLN 17 11.82 +/- 1.21 0.001% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HB3 GLN 17 20.72 +/- 0.95 0.000% * 0.0922% (0.95 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HB3 GLN 17 21.10 +/- 0.86 0.000% * 0.0630% (0.65 1.00 0.02 0.02) = 0.000% HB ILE 119 - HB3 GLN 17 17.90 +/- 0.81 0.000% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB3 GLN 17 24.48 +/- 0.88 0.000% * 0.0966% (0.99 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 GLN 17 21.75 +/- 1.19 0.000% * 0.0217% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2202 (1.92, 1.92, 30.50 ppm): 2 diagonal assignments: * HB3 GLU- 14 - HB3 GLU- 14 (1.00) kept HG3 MET 11 - HG3 MET 11 (0.34) kept Peak 2204 (1.92, 4.31, 56.62 ppm): 12 chemical-shift based assignments, quality = 0.931, support = 3.07, residual support = 48.4: * O T HB3 GLU- 14 - HA GLU- 14 2.95 +/- 0.17 74.871% * 72.0932% (1.00 10.00 2.96 49.15) = 88.989% kept O T HG3 MET 11 - HA MET 11 3.60 +/- 0.34 24.954% * 26.7625% (0.37 10.00 4.00 42.79) = 11.010% kept T HG3 MET 11 - HA GLU- 14 10.12 +/- 0.63 0.052% * 0.6820% (0.95 10.00 0.02 0.02) = 0.001% T HB3 GLU- 14 - HA MET 11 10.13 +/- 1.72 0.119% * 0.2829% (0.39 10.00 0.02 0.02) = 0.001% HB2 LEU 40 - HA GLU- 14 16.96 +/- 1.20 0.002% * 0.0351% (0.49 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA GLU- 14 22.92 +/- 0.87 0.000% * 0.0625% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLU- 14 21.81 +/- 0.95 0.000% * 0.0200% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HA MET 11 21.78 +/- 2.02 0.001% * 0.0138% (0.19 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA MET 11 29.32 +/- 1.92 0.000% * 0.0245% (0.34 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 14 30.02 +/- 1.42 0.000% * 0.0111% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA MET 11 30.95 +/- 1.52 0.000% * 0.0079% (0.11 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA MET 11 37.70 +/- 2.21 0.000% * 0.0044% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 2207 (2.01, 2.01, 31.54 ppm): 2 diagonal assignments: * QB GLU- 15 - QB GLU- 15 (0.99) kept HB2 GLN 17 - HB2 GLN 17 (0.98) kept Peak 2213 (4.91, 4.91, 52.55 ppm): 1 diagonal assignment: * HA MET 92 - HA MET 92 (1.00) kept Peak 2215 (1.89, 1.89, 34.43 ppm): 1 diagonal assignment: * HB2 MET 92 - HB2 MET 92 (1.00) kept Peak 2216 (1.69, 1.69, 34.43 ppm): 1 diagonal assignment: * HB3 MET 92 - HB3 MET 92 (1.00) kept Peak 2219 (1.89, 4.91, 52.55 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 3.87, residual support = 63.9: * O T HB2 MET 92 - HA MET 92 3.02 +/- 0.06 99.150% * 99.5277% (1.00 10.00 3.87 63.86) = 100.000% kept HB ILE 56 - HA MET 92 8.30 +/- 0.52 0.260% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA MET 92 7.31 +/- 0.42 0.547% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA MET 92 11.70 +/- 0.38 0.031% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA MET 92 16.44 +/- 0.63 0.004% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA MET 92 14.82 +/- 0.41 0.007% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA MET 92 21.72 +/- 0.76 0.001% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA MET 92 28.88 +/- 1.52 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA MET 92 23.90 +/- 0.53 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HA MET 92 28.96 +/- 1.59 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA MET 92 38.04 +/- 2.28 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2220 (1.69, 4.91, 52.55 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 4.18, residual support = 63.2: * O T HB3 MET 92 - HA MET 92 2.67 +/- 0.15 94.661% * 83.8284% (1.00 10.00 4.18 63.86) = 98.995% kept HG3 PRO 93 - HA MET 92 4.33 +/- 0.13 5.180% * 15.5536% (0.76 1.00 4.86 1.30) = 1.005% kept QG1 ILE 56 - HA MET 92 7.98 +/- 0.31 0.137% * 0.0166% (0.20 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA MET 92 12.80 +/- 0.94 0.011% * 0.0822% (0.98 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HA MET 92 12.95 +/- 0.84 0.008% * 0.0700% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA MET 92 16.31 +/- 0.31 0.002% * 0.0809% (0.97 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA MET 92 26.41 +/- 1.88 0.000% * 0.1866% (0.22 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HA MET 92 23.05 +/- 0.39 0.000% * 0.0671% (0.80 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA MET 92 22.75 +/- 0.95 0.000% * 0.0475% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA MET 92 24.53 +/- 0.43 0.000% * 0.0671% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 2221 (2.31, 2.31, 33.13 ppm): 1 diagonal assignment: * HG2 MET 92 - HG2 MET 92 (1.00) kept Peak 2222 (2.24, 2.24, 33.13 ppm): 1 diagonal assignment: * HG3 MET 92 - HG3 MET 92 (1.00) kept Peak 2223 (2.31, 4.91, 52.55 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 2.49, residual support = 63.9: * O T HG2 MET 92 - HA MET 92 2.73 +/- 0.35 92.382% * 99.5593% (1.00 10.00 2.49 63.86) = 99.995% kept HG2 PRO 52 - HA MET 92 4.75 +/- 0.78 7.584% * 0.0644% (0.65 1.00 0.02 0.02) = 0.005% QG GLU- 114 - HA MET 92 11.25 +/- 0.77 0.026% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA MET 92 13.44 +/- 0.64 0.008% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA MET 92 25.03 +/- 0.86 0.000% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA MET 92 31.93 +/- 0.68 0.000% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% QB MET 11 - HA MET 92 34.07 +/- 1.79 0.000% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.02 A, kept. Peak 2224 (2.24, 4.91, 52.55 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 63.9: * O T HG3 MET 92 - HA MET 92 2.88 +/- 0.55 99.491% * 99.3565% (1.00 10.00 3.97 63.86) = 100.000% kept QG GLN 90 - HA MET 92 8.03 +/- 0.58 0.430% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% T HB2 ASP- 44 - HA MET 92 11.75 +/- 0.57 0.034% * 0.1966% (0.20 10.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA MET 92 12.12 +/- 0.51 0.032% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA MET 92 16.77 +/- 0.24 0.005% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA MET 92 16.84 +/- 0.52 0.004% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA MET 92 18.05 +/- 0.90 0.003% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA MET 92 24.68 +/- 0.69 0.000% * 0.0974% (0.98 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA MET 92 28.19 +/- 0.51 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HA MET 92 24.73 +/- 1.09 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA MET 92 26.79 +/- 1.60 0.000% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2226 (4.14, 4.14, 45.70 ppm): 1 diagonal assignment: * HA1 GLY 101 - HA1 GLY 101 (1.00) kept Peak 2228 (2.04, 1.87, 37.27 ppm): 11 chemical-shift based assignments, quality = 0.914, support = 0.0198, residual support = 0.56: HB VAL 108 - QB LYS+ 106 4.09 +/- 0.08 98.510% * 5.6720% (0.92 1.00 0.02 0.57) = 99.045% kept T HB2 GLN 30 - QB LYS+ 106 16.43 +/- 1.15 0.026% * 61.4442% (1.00 10.00 0.02 0.02) = 0.282% HB2 LYS+ 111 - QB LYS+ 106 9.27 +/- 0.64 0.871% * 1.3680% (0.22 1.00 0.02 0.02) = 0.211% HB2 PRO 93 - QB LYS+ 106 10.65 +/- 0.39 0.326% * 3.4787% (0.57 1.00 0.02 0.02) = 0.201% HB ILE 119 - QB LYS+ 106 12.00 +/- 0.42 0.161% * 6.1444% (1.00 1.00 0.02 0.02) = 0.175% HB3 GLU- 100 - QB LYS+ 106 14.89 +/- 0.49 0.043% * 6.0900% (0.99 1.00 0.02 0.02) = 0.047% HG3 GLN 30 - QB LYS+ 106 17.81 +/- 1.07 0.016% * 5.3298% (0.87 1.00 0.02 0.02) = 0.015% HB2 ARG+ 54 - QB LYS+ 106 17.76 +/- 0.58 0.015% * 5.3298% (0.87 1.00 0.02 0.02) = 0.014% HB3 PRO 68 - QB LYS+ 106 19.18 +/- 0.39 0.009% * 2.9908% (0.49 1.00 0.02 0.02) = 0.005% QB GLU- 15 - QB LYS+ 106 18.12 +/- 0.84 0.014% * 1.0761% (0.18 1.00 0.02 0.02) = 0.003% HB2 GLN 17 - QB LYS+ 106 18.85 +/- 0.56 0.011% * 1.0761% (0.18 1.00 0.02 0.02) = 0.002% Distance limit 3.30 A violated in 20 structures by 0.79 A, eliminated. Peak unassigned. Peak 2229 (9.12, 3.71, 61.73 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 4.64, residual support = 27.1: O HN ASP- 76 - HA VAL 75 2.20 +/- 0.01 99.867% * 99.5163% (0.76 4.64 27.11) = 100.000% kept HN HIS 22 - HA VAL 75 6.81 +/- 0.56 0.132% * 0.2731% (0.49 0.02 0.02) = 0.000% HN VAL 108 - HA VAL 75 16.09 +/- 0.37 0.001% * 0.2106% (0.38 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 2230 (8.53, 3.71, 61.73 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 5.14, residual support = 83.3: O HN VAL 75 - HA VAL 75 2.93 +/- 0.00 99.457% * 99.5915% (0.90 5.14 83.34) = 99.998% kept HN ASP- 78 - HA VAL 75 7.01 +/- 0.17 0.543% * 0.4085% (0.95 0.02 0.02) = 0.002% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 2231 (4.88, 1.00, 35.37 ppm): 3 chemical-shift based assignments, quality = 0.448, support = 0.75, residual support = 16.7: HA PHE 45 - HB VAL 75 2.68 +/- 0.41 99.978% * 89.9031% (0.45 0.75 16.74) = 99.999% kept HA VAL 41 - HB VAL 75 11.75 +/- 0.30 0.021% * 5.1606% (0.97 0.02 0.02) = 0.001% HA HIS 122 - HB VAL 75 19.88 +/- 0.66 0.001% * 4.9363% (0.92 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2232 (6.85, 1.00, 35.37 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 2.0, residual support = 16.7: QD PHE 45 - HB VAL 75 3.54 +/- 0.18 99.988% * 98.4856% (0.87 2.00 16.74) = 100.000% kept HD2 HIS 122 - HB VAL 75 16.42 +/- 0.57 0.011% * 0.7799% (0.69 0.02 0.02) = 0.000% HE22 GLN 116 - HB VAL 75 22.49 +/- 0.97 0.002% * 0.7345% (0.65 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.03 A, kept. Peak 2233 (6.72, 1.00, 35.37 ppm): 2 chemical-shift based assignments, quality = 0.552, support = 0.02, residual support = 0.904: T HZ PHE 72 - HB VAL 75 14.10 +/- 0.72 3.398% * 97.5882% (0.80 10.00 0.02 0.02) = 58.730% kept HZ2 TRP 27 - HB VAL 75 7.86 +/- 0.62 96.602% * 2.4118% (0.20 1.00 0.02 2.16) = 41.270% kept Distance limit 3.97 A violated in 20 structures by 3.84 A, eliminated. Peak unassigned. Peak 2234 (8.54, 1.00, 35.37 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 4.38, residual support = 83.3: O HN VAL 75 - HB VAL 75 2.42 +/- 0.12 99.922% * 99.7029% (0.99 4.38 83.34) = 100.000% kept HN ASP- 78 - HB VAL 75 8.05 +/- 0.19 0.078% * 0.2971% (0.65 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2235 (6.71, 0.44, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 2.31, residual support = 16.7: T QE PHE 45 - QG1 VAL 75 2.92 +/- 0.28 99.910% * 99.5846% (0.34 10.00 2.31 16.74) = 100.000% kept QD PHE 72 - QG1 VAL 75 9.90 +/- 0.38 0.079% * 0.1536% (0.53 1.00 0.02 0.02) = 0.000% HZ PHE 72 - QG1 VAL 75 13.72 +/- 0.60 0.011% * 0.2618% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.01 A, kept. Peak 2236 (6.86, 0.44, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 2.96, residual support = 16.7: QD PHE 45 - QG1 VAL 75 2.61 +/- 0.51 99.996% * 99.5615% (1.00 2.96 16.74) = 100.000% kept HD2 HIS 122 - QG1 VAL 75 15.57 +/- 0.53 0.004% * 0.2302% (0.34 0.02 0.02) = 0.000% HE22 GLN 116 - QG1 VAL 75 20.49 +/- 0.88 0.001% * 0.2083% (0.31 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2237 (8.53, 0.44, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.899, support = 5.03, residual support = 80.1: HN VAL 75 - QG1 VAL 75 3.64 +/- 0.14 91.731% * 68.7716% (0.90 5.14 83.34) = 96.068% kept HN ASP- 78 - QG1 VAL 75 5.46 +/- 0.19 8.269% * 31.2284% (0.95 2.21 0.02) = 3.932% kept Distance limit 3.69 A violated in 0 structures by 0.01 A, kept. Peak 2238 (9.12, 0.44, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.411, support = 4.97, residual support = 27.1: HN ASP- 76 - QG1 VAL 75 3.04 +/- 0.24 99.384% * 99.1034% (0.41 4.97 27.11) = 99.999% kept HN HIS 22 - QG1 VAL 75 7.56 +/- 0.66 0.588% * 0.1920% (0.20 0.02 0.02) = 0.001% HN VAL 108 - QG1 VAL 75 12.11 +/- 0.55 0.028% * 0.7046% (0.73 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2239 (3.09, 0.13, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 0.75, residual support = 2.49: HB2 CYS 21 - QG2 VAL 75 3.55 +/- 0.92 99.661% * 98.7151% (0.76 0.75 2.49) = 99.998% kept QE LYS+ 81 - QG2 VAL 75 10.58 +/- 0.54 0.312% * 0.6032% (0.18 0.02 0.02) = 0.002% QE LYS+ 111 - QG2 VAL 75 15.97 +/- 0.73 0.027% * 0.6817% (0.20 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 6 structures by 0.41 A, kept. Peak 2240 (6.37, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.484, support = 0.75, residual support = 3.82: HZ3 TRP 27 - QG2 VAL 75 2.23 +/- 0.96 93.008% * 36.9740% (0.45 0.75 2.16) = 88.641% kept HZ PHE 45 - QG2 VAL 75 4.06 +/- 0.32 6.992% * 63.0260% (0.76 0.75 16.74) = 11.359% kept Distance limit 3.25 A violated in 0 structures by 0.02 A, kept. Peak 2241 (6.69, 0.13, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 1.45, residual support = 16.7: QE PHE 45 - QG2 VAL 75 3.71 +/- 0.34 98.796% * 98.2519% (0.97 1.45 16.74) = 99.984% kept QD PHE 72 - QG2 VAL 75 8.18 +/- 0.50 1.091% * 1.3986% (1.00 0.02 0.02) = 0.016% HZ PHE 72 - QG2 VAL 75 11.88 +/- 0.64 0.113% * 0.3495% (0.25 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.14 A, kept. Peak 2242 (7.33, 0.13, 21.81 ppm): 7 chemical-shift based assignments, quality = 0.8, support = 0.749, residual support = 2.16: HE3 TRP 27 - QG2 VAL 75 2.43 +/- 0.67 95.540% * 88.3327% (0.80 0.75 2.16) = 99.864% kept HN THR 23 - QG2 VAL 75 5.64 +/- 0.69 3.749% * 2.8390% (0.97 0.02 0.02) = 0.126% QE PHE 95 - QG2 VAL 75 7.85 +/- 0.46 0.176% * 2.8835% (0.98 0.02 0.02) = 0.006% HD2 HIS 22 - QG2 VAL 75 6.71 +/- 0.88 0.519% * 0.5822% (0.20 0.02 0.02) = 0.004% QD PHE 55 - QG2 VAL 75 14.71 +/- 0.59 0.005% * 2.5517% (0.87 0.02 0.02) = 0.000% HN LEU 67 - QG2 VAL 75 14.42 +/- 0.53 0.004% * 1.9030% (0.65 0.02 0.02) = 0.000% HD1 TRP 49 - QG2 VAL 75 13.33 +/- 0.89 0.006% * 0.9080% (0.31 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 1 structures by 0.06 A, kept. Peak 2243 (8.53, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 4.98, residual support = 83.3: HN VAL 75 - QG2 VAL 75 2.98 +/- 0.29 99.549% * 99.5781% (0.90 4.98 83.34) = 99.998% kept HN ASP- 78 - QG2 VAL 75 7.63 +/- 0.27 0.451% * 0.4219% (0.95 0.02 0.02) = 0.002% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2244 (9.15, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 0.02, residual support = 0.02: HN VAL 43 - QG2 VAL 75 6.41 +/- 0.39 98.192% * 48.3894% (0.61 0.02 0.02) = 98.074% kept HN VAL 108 - QG2 VAL 75 12.55 +/- 0.45 1.808% * 51.6106% (0.65 0.02 0.02) = 1.926% kept Distance limit 3.86 A violated in 20 structures by 2.52 A, eliminated. Peak unassigned. Peak 2245 (9.13, 2.24, 42.19 ppm): 2 chemical-shift based assignments, quality = 0.152, support = 3.74, residual support = 36.2: O HN ASP- 76 - HB3 ASP- 76 2.75 +/- 0.44 99.998% * 97.1410% (0.15 3.74 36.16) = 100.000% kept HN VAL 108 - HB3 ASP- 76 18.07 +/- 0.43 0.002% * 2.8590% (0.84 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.01 A, kept. Peak 2246 (9.12, 2.90, 42.19 ppm): 9 chemical-shift based assignments, quality = 0.411, support = 3.71, residual support = 36.2: O HN ASP- 76 - HB2 ASP- 76 2.53 +/- 0.34 99.869% * 98.1944% (0.41 3.71 36.16) = 100.000% kept HN HIS 22 - HB2 ASP- 76 7.99 +/- 0.65 0.116% * 0.2551% (0.20 0.02 0.02) = 0.000% HN VAL 108 - HB2 ASP- 76 18.25 +/- 0.36 0.001% * 0.9360% (0.73 0.02 0.02) = 0.000% HN HIS 22 - QE LYS+ 33 12.85 +/- 1.18 0.010% * 0.0380% (0.03 0.02 0.02) = 0.000% HN VAL 108 - QE LYS+ 66 16.72 +/- 0.99 0.002% * 0.1946% (0.15 0.02 0.02) = 0.000% HN ASP- 76 - QE LYS+ 33 17.00 +/- 1.09 0.002% * 0.0790% (0.06 0.02 0.02) = 0.000% HN ASP- 76 - QE LYS+ 66 20.91 +/- 0.76 0.000% * 0.1102% (0.09 0.02 0.02) = 0.000% HN VAL 108 - QE LYS+ 33 23.73 +/- 1.13 0.000% * 0.1396% (0.11 0.02 0.02) = 0.000% HN HIS 22 - QE LYS+ 66 22.75 +/- 0.64 0.000% * 0.0530% (0.04 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.01 A, kept. Peak 2247 (8.10, 3.58, 65.17 ppm): 4 chemical-shift based assignments, quality = 0.375, support = 0.626, residual support = 0.02: HN LEU 80 - HA THR 77 4.25 +/- 0.37 99.557% * 88.4669% (0.38 0.63 0.02) = 99.977% kept HN CYS 53 - HA THR 77 11.63 +/- 0.83 0.347% * 4.5676% (0.61 0.02 0.02) = 0.018% HN THR 26 - HA THR 77 13.84 +/- 0.64 0.088% * 4.8716% (0.65 0.02 0.02) = 0.005% HN ALA 34 - HA THR 77 20.54 +/- 0.38 0.009% * 2.0938% (0.28 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 10 structures by 0.76 A, eliminated. Peak unassigned. Peak 2248 (8.54, 3.58, 65.17 ppm): 2 chemical-shift based assignments, quality = 0.647, support = 4.72, residual support = 29.0: O HN ASP- 78 - HA THR 77 3.52 +/- 0.04 98.850% * 99.3550% (0.65 4.72 28.97) = 99.992% kept HN VAL 75 - HA THR 77 7.45 +/- 0.31 1.150% * 0.6450% (0.99 0.02 0.34) = 0.008% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 2249 (9.29, 3.58, 65.17 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 4.02, residual support = 37.7: O HN THR 77 - HA THR 77 2.76 +/- 0.03 100.000% *100.0000% (0.53 4.02 37.70) = 100.000% kept Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 2250 (6.87, 1.30, 23.34 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 2.25, residual support = 8.42: T QD PHE 45 - QG2 THR 77 3.25 +/- 0.10 100.000% *100.0000% (0.80 10.00 2.25 8.42) = 100.000% kept Distance limit 3.10 A violated in 0 structures by 0.16 A, kept. Peak 2251 (8.47, 1.30, 23.34 ppm): 5 chemical-shift based assignments, quality = 0.864, support = 3.58, residual support = 12.0: HN THR 46 - QG2 THR 77 3.29 +/- 0.21 52.549% * 98.1632% (0.87 3.60 12.01) = 99.604% kept HN MET 92 - QG2 THR 77 4.08 +/- 1.75 47.358% * 0.4322% (0.69 0.02 0.02) = 0.395% HN LYS+ 74 - QG2 THR 77 9.45 +/- 0.26 0.084% * 0.6167% (0.98 0.02 0.02) = 0.001% HN LYS+ 112 - QG2 THR 77 13.77 +/- 0.41 0.008% * 0.3310% (0.53 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 77 28.43 +/- 2.60 0.000% * 0.4569% (0.73 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.08 A, kept. Peak 2252 (9.28, 1.30, 23.34 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 4.02, residual support = 37.7: HN THR 77 - QG2 THR 77 2.01 +/- 0.15 100.000% *100.0000% (0.87 4.02 37.70) = 100.000% kept Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 2253 (4.64, 1.48, 36.69 ppm): 2 chemical-shift based assignments, quality = 0.612, support = 1.5, residual support = 8.19: HA ALA 20 - HB2 LYS+ 74 3.25 +/- 0.44 99.847% * 98.6222% (0.61 1.50 8.19) = 99.998% kept HA LEU 71 - HB2 LYS+ 74 9.94 +/- 0.28 0.153% * 1.3778% (0.64 0.02 0.02) = 0.002% Distance limit 3.64 A violated in 0 structures by 0.03 A, kept. Peak 2254 (4.64, 1.41, 36.69 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 2.96, residual support = 8.19: HA ALA 20 - HB3 LYS+ 74 2.47 +/- 0.46 99.981% * 99.2963% (0.76 2.96 8.19) = 100.000% kept HA LEU 71 - HB3 LYS+ 74 11.12 +/- 0.31 0.019% * 0.7037% (0.80 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2255 (4.94, 1.41, 36.69 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 6.18, residual support = 177.8: O HA LYS+ 74 - HB3 LYS+ 74 2.99 +/- 0.04 99.978% * 99.6663% (0.80 6.18 177.84) = 100.000% kept HA THR 94 - HB3 LYS+ 74 13.14 +/- 0.39 0.014% * 0.2441% (0.61 0.02 0.02) = 0.000% HA MET 92 - HB3 LYS+ 74 14.67 +/- 0.41 0.007% * 0.0896% (0.22 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2256 (5.05, 2.06, 34.10 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 5.98, residual support = 131.5: O T HA PRO 93 - HB2 PRO 93 2.30 +/- 0.00 100.000% * 99.9221% (0.49 10.00 5.98 131.47) = 100.000% kept T HA PRO 93 - HG3 GLN 30 19.75 +/- 1.12 0.000% * 0.0779% (0.04 10.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 2257 (1.71, 1.36, 34.10 ppm): 8 chemical-shift based assignments, quality = 0.549, support = 1.3, residual support = 0.927: HB3 MET 92 - HB3 PRO 93 5.70 +/- 0.55 5.616% * 75.1017% (0.41 1.00 1.82 1.30) = 71.147% kept QG1 ILE 56 - HB3 PRO 93 3.20 +/- 0.44 94.092% * 1.8028% (0.90 1.00 0.02 0.02) = 28.614% kept T HD2 LYS+ 111 - HB3 PRO 93 10.10 +/- 1.22 0.162% * 6.2045% (0.31 10.00 0.02 0.02) = 0.170% T HB2 LEU 73 - HB3 PRO 93 14.01 +/- 1.26 0.024% * 11.3809% (0.57 10.00 0.02 0.02) = 0.046% QD LYS+ 106 - HB3 PRO 93 10.99 +/- 0.73 0.066% * 1.5363% (0.76 1.00 0.02 0.02) = 0.017% HB ILE 89 - HB3 PRO 93 12.45 +/- 0.35 0.036% * 0.7545% (0.38 1.00 0.02 0.02) = 0.005% QD LYS+ 99 - HB3 PRO 93 19.33 +/- 0.52 0.002% * 1.6097% (0.80 1.00 0.02 0.02) = 0.001% HB3 LYS+ 99 - HB3 PRO 93 20.01 +/- 0.85 0.002% * 1.6097% (0.80 1.00 0.02 0.02) = 0.001% Distance limit 3.30 A violated in 0 structures by 0.11 A, kept. Peak 2258 (2.07, 1.36, 34.10 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 5.96, residual support = 131.5: O HB2 PRO 93 - HB3 PRO 93 1.75 +/- 0.00 99.886% * 98.1660% (0.80 5.96 131.47) = 100.000% kept HG3 PRO 52 - HB3 PRO 93 6.36 +/- 1.15 0.085% * 0.2827% (0.69 0.02 0.66) = 0.000% HB VAL 108 - HB3 PRO 93 7.41 +/- 0.81 0.022% * 0.1692% (0.41 0.02 0.02) = 0.000% HG2 PRO 58 - HB3 PRO 93 9.75 +/- 0.49 0.004% * 0.2827% (0.69 0.02 0.02) = 0.000% HB2 ARG+ 54 - HB3 PRO 93 10.05 +/- 0.54 0.003% * 0.2003% (0.49 0.02 0.02) = 0.000% HB ILE 119 - HB3 PRO 93 13.50 +/- 0.56 0.000% * 0.0916% (0.22 0.02 0.02) = 0.000% HB2 GLN 30 - HB3 PRO 93 20.18 +/- 1.17 0.000% * 0.0916% (0.22 0.02 0.02) = 0.000% HB2 GLU- 14 - HB3 PRO 93 25.53 +/- 2.29 0.000% * 0.3145% (0.76 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 PRO 93 24.87 +/- 0.50 0.000% * 0.0721% (0.18 0.02 0.02) = 0.000% HG2 MET 11 - HB3 PRO 93 34.43 +/- 2.49 0.000% * 0.3295% (0.80 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 2259 (5.06, 1.36, 34.10 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 5.08, residual support = 131.5: O HA PRO 93 - HB3 PRO 93 2.73 +/- 0.00 100.000% *100.0000% (0.92 5.08 131.47) = 100.000% kept Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2260 (6.87, 1.36, 34.10 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 0.02, residual support = 0.02: QD PHE 45 - HB3 PRO 93 7.18 +/- 0.76 100.000% *100.0000% (0.76 0.02 0.02) = 100.000% kept Distance limit 3.96 A violated in 20 structures by 3.22 A, eliminated. Peak unassigned. Peak 2263 (0.74, 2.73, 33.78 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 2.03, residual support = 13.9: QD1 ILE 19 - HG2 GLN 30 3.63 +/- 0.34 98.445% * 96.1160% (0.95 2.03 13.89) = 99.989% kept QG1 VAL 43 - HG2 GLN 30 8.43 +/- 0.81 0.752% * 0.6892% (0.69 0.02 0.02) = 0.005% QG1 VAL 41 - HG2 GLN 30 9.00 +/- 0.60 0.489% * 0.4884% (0.49 0.02 0.02) = 0.003% QG2 VAL 18 - HG2 GLN 30 9.98 +/- 0.64 0.252% * 0.8999% (0.90 0.02 0.02) = 0.002% QG2 THR 46 - HG2 GLN 30 13.08 +/- 0.66 0.050% * 0.9684% (0.97 0.02 0.02) = 0.001% QD2 LEU 104 - HG2 GLN 30 16.69 +/- 0.88 0.012% * 0.8381% (0.84 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.10 A, kept. Peak 2264 (1.52, 2.73, 33.78 ppm): 9 chemical-shift based assignments, quality = 0.607, support = 0.75, residual support = 4.77: T QG2 THR 26 - HG2 GLN 30 3.33 +/- 0.15 99.843% * 87.3618% (0.61 10.00 0.75 4.77) = 99.999% kept T HD3 LYS+ 74 - HG2 GLN 30 13.72 +/- 0.80 0.024% * 2.1746% (0.57 10.00 0.02 0.02) = 0.001% HB2 LYS+ 74 - HG2 GLN 30 10.56 +/- 0.75 0.119% * 0.1310% (0.34 1.00 0.02 0.02) = 0.000% T QD LYS+ 66 - HG2 GLN 30 19.54 +/- 0.67 0.003% * 3.8324% (1.00 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HG2 GLN 30 22.92 +/- 0.99 0.001% * 2.7891% (0.73 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HG2 GLN 30 24.08 +/- 1.63 0.001% * 2.9354% (0.76 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG2 GLN 30 17.58 +/- 1.33 0.005% * 0.2638% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 104 - HG2 GLN 30 18.55 +/- 1.00 0.004% * 0.2789% (0.73 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG2 GLN 30 25.91 +/- 0.96 0.000% * 0.2330% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2265 (0.36, 1.19, 32.81 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 6.94, residual support = 239.6: O T HG2 LYS+ 112 - HB3 LYS+ 112 2.77 +/- 0.28 99.986% * 99.8036% (0.95 10.00 6.94 239.56) = 100.000% kept QG1 VAL 42 - HB3 LYS+ 112 13.43 +/- 0.31 0.009% * 0.1018% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 47 - HB3 LYS+ 112 14.36 +/- 0.77 0.006% * 0.0946% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 2266 (3.47, 1.19, 32.81 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 6.47, residual support = 239.6: O T HA LYS+ 112 - HB3 LYS+ 112 2.74 +/- 0.15 99.995% * 99.8561% (0.73 10.00 6.47 239.56) = 100.000% kept HB THR 46 - HB3 LYS+ 112 15.82 +/- 1.48 0.003% * 0.0306% (0.22 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HB3 LYS+ 112 17.64 +/- 0.50 0.001% * 0.0617% (0.45 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - HB3 LYS+ 112 28.36 +/- 1.07 0.000% * 0.0516% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2267 (8.49, 1.19, 32.81 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 5.9, residual support = 239.6: O HN LYS+ 112 - HB3 LYS+ 112 3.27 +/- 0.38 99.986% * 99.1650% (0.97 5.90 239.56) = 100.000% kept HN THR 46 - HB3 LYS+ 112 17.68 +/- 0.78 0.005% * 0.1308% (0.38 0.02 0.02) = 0.000% HN MET 92 - HB3 LYS+ 112 16.20 +/- 0.60 0.007% * 0.0776% (0.22 0.02 0.02) = 0.000% HN LYS+ 74 - HB3 LYS+ 112 21.48 +/- 0.72 0.001% * 0.2790% (0.80 0.02 0.02) = 0.000% HN MET 11 - HB3 LYS+ 112 39.18 +/- 1.79 0.000% * 0.3477% (1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.01 A, kept. Peak 2268 (8.50, 1.37, 32.81 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 5.83, residual support = 239.6: O HN LYS+ 112 - HB2 LYS+ 112 2.28 +/- 0.42 99.950% * 98.7444% (0.84 5.83 239.56) = 100.000% kept HN LYS+ 74 - HB VAL 42 8.78 +/- 0.63 0.047% * 0.1056% (0.26 0.02 0.02) = 0.000% HN LYS+ 112 - HB VAL 42 17.34 +/- 0.36 0.001% * 0.2858% (0.70 0.02 0.02) = 0.000% HN ASP- 78 - HB VAL 42 17.69 +/- 0.59 0.001% * 0.1167% (0.29 0.02 0.02) = 0.000% HN ASP- 78 - HB2 LYS+ 112 21.27 +/- 0.61 0.000% * 0.1384% (0.34 0.02 0.02) = 0.000% HN LYS+ 74 - HB2 LYS+ 112 21.49 +/- 0.48 0.000% * 0.1253% (0.31 0.02 0.02) = 0.000% HN MET 11 - HB VAL 42 24.02 +/- 2.21 0.000% * 0.2213% (0.55 0.02 0.02) = 0.000% HN MET 11 - HB2 LYS+ 112 39.82 +/- 1.87 0.000% * 0.2625% (0.65 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.01 A, kept. Peak 2269 (5.28, 1.39, 32.90 ppm): 4 chemical-shift based assignments, quality = 0.85, support = 2.67, residual support = 5.83: HA PHE 72 - HB VAL 42 3.28 +/- 0.50 99.063% * 99.1876% (0.85 2.67 5.83) = 99.998% kept HA MET 96 - HB VAL 42 7.65 +/- 0.25 0.927% * 0.1688% (0.19 0.02 0.02) = 0.002% HA PHE 72 - HB2 LYS+ 112 20.62 +/- 0.38 0.002% * 0.5245% (0.60 0.02 0.02) = 0.000% HA MET 96 - HB2 LYS+ 112 16.53 +/- 0.40 0.008% * 0.1191% (0.14 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.09 A, kept. Peak 2270 (8.95, 1.39, 32.90 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 5.66, residual support = 84.9: O HN VAL 42 - HB VAL 42 2.50 +/- 0.14 95.744% * 61.0519% (0.80 5.72 87.14) = 97.381% kept HN LEU 73 - HB VAL 42 4.52 +/- 0.57 4.106% * 38.2821% (0.80 3.59 2.71) = 2.619% kept HN ILE 19 - HB VAL 42 7.69 +/- 0.60 0.131% * 0.0643% (0.24 0.02 0.02) = 0.000% HN LYS+ 106 - HB VAL 42 10.85 +/- 0.37 0.015% * 0.1496% (0.56 0.02 0.02) = 0.000% HN LYS+ 106 - HB2 LYS+ 112 14.36 +/- 0.34 0.003% * 0.1056% (0.40 0.02 0.02) = 0.000% HN LEU 73 - HB2 LYS+ 112 20.18 +/- 0.38 0.000% * 0.1506% (0.57 0.02 0.02) = 0.000% HN VAL 42 - HB2 LYS+ 112 20.65 +/- 0.40 0.000% * 0.1506% (0.57 0.02 0.02) = 0.000% HN ILE 19 - HB2 LYS+ 112 22.44 +/- 0.62 0.000% * 0.0454% (0.17 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 2271 (7.30, 1.39, 32.90 ppm): 10 chemical-shift based assignments, quality = 0.542, support = 1.77, residual support = 5.57: QD PHE 60 - HB VAL 42 5.56 +/- 0.98 23.538% * 88.2045% (0.66 2.00 6.48) = 77.654% kept QD PHE 55 - HB2 LYS+ 112 4.21 +/- 0.44 75.042% * 7.9551% (0.12 0.99 2.40) = 22.328% kept HN LYS+ 66 - HB VAL 42 8.91 +/- 0.37 0.838% * 0.3209% (0.24 0.02 0.02) = 0.010% HE3 TRP 27 - HB VAL 42 10.28 +/- 0.84 0.412% * 0.2878% (0.22 0.02 0.02) = 0.004% QD PHE 60 - HB2 LYS+ 112 12.40 +/- 0.84 0.119% * 0.6225% (0.47 0.02 0.02) = 0.003% QD PHE 55 - HB VAL 42 15.78 +/- 0.75 0.028% * 0.2284% (0.17 0.02 0.02) = 0.000% HN LYS+ 81 - HB VAL 42 20.97 +/- 0.62 0.005% * 1.1440% (0.86 0.02 0.02) = 0.000% HN LYS+ 66 - HB2 LYS+ 112 17.39 +/- 0.57 0.015% * 0.2265% (0.17 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 LYS+ 112 27.59 +/- 0.63 0.001% * 0.8073% (0.61 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 LYS+ 112 23.75 +/- 0.48 0.002% * 0.2031% (0.15 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.17 A, kept. Peak 2272 (6.71, 1.39, 32.90 ppm): 6 chemical-shift based assignments, quality = 0.466, support = 0.878, residual support = 5.83: T QD PHE 72 - HB VAL 42 2.90 +/- 0.68 87.502% * 80.7499% (0.46 10.00 0.87 5.83) = 97.038% kept HZ PHE 72 - HB VAL 42 4.42 +/- 0.69 12.311% * 17.5139% (0.78 1.00 1.11 5.83) = 2.961% kept QE PHE 45 - HB VAL 42 8.84 +/- 0.39 0.177% * 0.1202% (0.30 1.00 0.02 0.02) = 0.000% T QD PHE 72 - HB2 LYS+ 112 16.67 +/- 0.41 0.005% * 1.3082% (0.32 10.00 0.02 0.02) = 0.000% HZ PHE 72 - HB2 LYS+ 112 18.45 +/- 0.99 0.002% * 0.2230% (0.55 1.00 0.02 0.02) = 0.000% QE PHE 45 - HB2 LYS+ 112 17.22 +/- 0.32 0.004% * 0.0848% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.01 A, kept. Peak 2273 (8.88, 4.14, 45.70 ppm): 2 chemical-shift based assignments, quality = 0.135, support = 2.86, residual support = 15.4: O HN GLY 101 - HA1 GLY 101 2.47 +/- 0.11 99.944% * 95.0954% (0.14 2.86 15.44) = 99.997% kept HN LEU 40 - HA1 GLY 101 8.78 +/- 0.62 0.056% * 4.9046% (1.00 0.02 0.02) = 0.003% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 2274 (8.87, 3.52, 45.70 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 2.86, residual support = 15.4: O HN GLY 101 - HA2 GLY 101 2.94 +/- 0.03 99.903% * 98.5294% (0.38 2.86 15.44) = 99.999% kept HN LEU 40 - HA2 GLY 101 9.45 +/- 0.51 0.097% * 1.4706% (0.80 0.02 0.02) = 0.001% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 2275 (8.24, 4.31, 53.06 ppm): 2 chemical-shift based assignments, quality = 0.837, support = 1.71, residual support = 5.09: O HN SER 13 - HA ALA 12 2.48 +/- 0.20 99.999% * 99.8132% (0.84 1.71 5.09) = 100.000% kept HN VAL 18 - HA ALA 12 16.40 +/- 0.81 0.001% * 0.1868% (0.13 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 2276 (8.38, 4.31, 53.06 ppm): 4 chemical-shift based assignments, quality = 0.85, support = 2.38, residual support = 12.2: O HN ALA 12 - HA ALA 12 2.70 +/- 0.21 99.999% * 98.8482% (0.85 2.38 12.25) = 100.000% kept HN ASN 35 - HA ALA 12 18.77 +/- 2.42 0.001% * 0.5148% (0.53 0.02 0.02) = 0.000% HN PHE 97 - HA ALA 12 27.62 +/- 1.34 0.000% * 0.3185% (0.33 0.02 0.02) = 0.000% HN LEU 115 - HA ALA 12 33.06 +/- 0.90 0.000% * 0.3185% (0.33 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 2277 (8.36, 1.39, 19.22 ppm): 4 chemical-shift based assignments, quality = 0.46, support = 2.3, residual support = 12.2: O HN ALA 12 - QB ALA 12 2.83 +/- 0.18 99.991% * 97.6985% (0.46 2.30 12.25) = 100.000% kept HN ASN 35 - QB ALA 12 15.10 +/- 2.06 0.007% * 1.6084% (0.87 0.02 0.02) = 0.000% HN LYS+ 99 - QB ALA 12 21.40 +/- 1.60 0.001% * 0.3879% (0.21 0.02 0.02) = 0.000% HE1 HIS 122 - QB ALA 12 20.34 +/- 1.17 0.001% * 0.3051% (0.17 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2278 (8.39, 4.29, 56.56 ppm): 8 chemical-shift based assignments, quality = 0.647, support = 3.5, residual support = 12.3: O HN ALA 12 - HA MET 11 2.59 +/- 0.18 99.739% * 97.5940% (0.65 3.50 12.27) = 99.999% kept HN ALA 12 - HA GLU- 14 7.83 +/- 0.85 0.257% * 0.2186% (0.25 0.02 0.02) = 0.001% HN ASN 35 - HA MET 11 18.75 +/- 2.89 0.001% * 0.1917% (0.22 0.02 0.02) = 0.000% HN ASN 35 - HA GLU- 14 16.74 +/- 1.69 0.002% * 0.0752% (0.09 0.02 0.02) = 0.000% HN PHE 97 - HA GLU- 14 22.97 +/- 0.92 0.000% * 0.2706% (0.31 0.02 0.02) = 0.000% HN PHE 97 - HA MET 11 29.17 +/- 1.90 0.000% * 0.6896% (0.80 0.02 0.02) = 0.000% HN LEU 115 - HA GLU- 14 27.49 +/- 0.77 0.000% * 0.2706% (0.31 0.02 0.02) = 0.000% HN LEU 115 - HA MET 11 35.56 +/- 1.49 0.000% * 0.6896% (0.80 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 2279 (8.38, 1.92, 30.22 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 3.57, residual support = 12.3: HN ALA 12 - HG3 MET 11 3.84 +/- 0.22 96.837% * 98.7272% (0.97 3.57 12.27) = 99.994% kept HN ALA 12 - HB3 GLU- 14 8.25 +/- 1.42 3.118% * 0.1961% (0.34 0.02 0.02) = 0.006% HN ASN 35 - HG3 MET 11 20.10 +/- 3.48 0.013% * 0.3240% (0.57 0.02 0.02) = 0.000% HN ASN 35 - HB3 GLU- 14 15.66 +/- 1.63 0.028% * 0.1150% (0.20 0.02 0.02) = 0.000% HN PHE 97 - HB3 GLU- 14 22.43 +/- 1.17 0.003% * 0.0835% (0.15 0.02 0.02) = 0.000% HN PHE 97 - HG3 MET 11 29.89 +/- 2.50 0.001% * 0.2353% (0.41 0.02 0.02) = 0.000% HN LEU 115 - HB3 GLU- 14 27.53 +/- 1.38 0.001% * 0.0835% (0.15 0.02 0.02) = 0.000% HN LEU 115 - HG3 MET 11 35.80 +/- 1.91 0.000% * 0.2353% (0.41 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 2280 (8.32, 4.41, 58.75 ppm): 18 chemical-shift based assignments, quality = 0.923, support = 2.12, residual support = 6.84: O HN GLU- 14 - HA SER 13 2.53 +/- 0.23 99.963% * 92.2146% (0.92 2.12 6.84) = 100.000% kept HN GLU- 14 - HA SER 37 13.73 +/- 2.48 0.010% * 0.4657% (0.49 0.02 0.02) = 0.000% HN GLN 30 - HA SER 37 12.69 +/- 0.60 0.008% * 0.4040% (0.43 0.02 0.02) = 0.000% HN LYS+ 99 - HA SER 37 13.57 +/- 0.93 0.005% * 0.3663% (0.39 0.02 0.02) = 0.000% HN GLN 30 - HA SER 13 15.86 +/- 2.30 0.002% * 0.7560% (0.80 0.02 0.02) = 0.000% HN ASP- 86 - HA THR 46 14.80 +/- 0.45 0.003% * 0.4149% (0.44 0.02 0.02) = 0.000% HE1 HIS 122 - HA SER 37 17.16 +/- 2.04 0.001% * 0.4040% (0.43 0.02 0.02) = 0.000% HN GLU- 29 - HA SER 37 14.57 +/- 0.63 0.003% * 0.1557% (0.16 0.02 0.02) = 0.000% HE1 HIS 122 - HA THR 46 18.04 +/- 0.76 0.001% * 0.4575% (0.48 0.02 0.02) = 0.000% HN GLU- 29 - HA SER 13 17.82 +/- 2.48 0.001% * 0.2914% (0.31 0.02 0.02) = 0.000% HN GLN 30 - HA THR 46 18.46 +/- 0.56 0.001% * 0.4575% (0.48 0.02 0.02) = 0.000% HE1 HIS 122 - HA SER 13 21.01 +/- 1.06 0.000% * 0.7560% (0.80 0.02 0.02) = 0.000% HN LYS+ 99 - HA THR 46 20.55 +/- 0.27 0.000% * 0.4149% (0.44 0.02 0.02) = 0.000% HN LYS+ 99 - HA SER 13 22.90 +/- 1.32 0.000% * 0.6856% (0.73 0.02 0.02) = 0.000% HN GLU- 29 - HA THR 46 19.16 +/- 0.51 0.001% * 0.1764% (0.19 0.02 0.02) = 0.000% HN GLU- 14 - HA THR 46 24.70 +/- 1.20 0.000% * 0.5275% (0.56 0.02 0.02) = 0.000% HN ASP- 86 - HA SER 13 32.72 +/- 2.31 0.000% * 0.6856% (0.73 0.02 0.02) = 0.000% HN ASP- 86 - HA SER 37 29.92 +/- 0.77 0.000% * 0.3663% (0.39 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 2281 (8.93, 4.41, 58.75 ppm): 9 chemical-shift based assignments, quality = 0.582, support = 0.02, residual support = 0.02: HN ILE 19 - HA SER 13 13.66 +/- 0.96 12.813% * 21.8157% (0.99 0.02 0.02) = 26.677% kept HN LEU 73 - HA THR 46 11.64 +/- 0.37 30.769% * 7.5418% (0.34 0.02 0.02) = 22.146% kept HN ILE 19 - HA THR 46 13.44 +/- 0.51 13.005% * 13.2032% (0.60 0.02 0.02) = 16.387% kept HN VAL 42 - HA SER 37 12.87 +/- 0.17 16.762% * 6.6588% (0.30 0.02 0.02) = 10.652% kept HN ILE 19 - HA SER 37 15.28 +/- 0.67 6.139% * 11.6574% (0.53 0.02 0.02) = 6.830% kept HN VAL 42 - HA THR 46 14.55 +/- 0.28 7.986% * 7.5418% (0.34 0.02 0.02) = 5.748% kept HN LEU 73 - HA SER 13 17.01 +/- 0.99 3.289% * 12.4613% (0.57 0.02 0.02) = 3.911% kept HN LEU 73 - HA SER 37 15.26 +/- 0.35 6.024% * 6.6588% (0.30 0.02 0.02) = 3.828% kept HN VAL 42 - HA SER 13 17.08 +/- 1.02 3.213% * 12.4613% (0.57 0.02 0.02) = 3.822% kept Distance limit 3.28 A violated in 20 structures by 6.26 A, eliminated. Peak unassigned. Peak 2282 (7.91, 3.88, 64.19 ppm): 8 chemical-shift based assignments, quality = 0.828, support = 3.44, residual support = 25.4: O HN SER 37 - HB3 SER 37 2.62 +/- 0.07 99.965% * 97.3549% (0.83 3.44 25.44) = 100.000% kept HN SER 37 - QB SER 13 13.55 +/- 3.14 0.030% * 0.4337% (0.63 0.02 0.02) = 0.000% HN CYS 21 - HB3 SER 37 16.06 +/- 0.69 0.002% * 0.2146% (0.31 0.02 0.02) = 0.000% HN CYS 21 - QB SER 13 16.62 +/- 1.44 0.002% * 0.1642% (0.24 0.02 0.02) = 0.000% HN ILE 119 - HB3 SER 37 21.61 +/- 0.61 0.000% * 0.4776% (0.70 0.02 0.02) = 0.000% HN ILE 119 - QB SER 13 23.47 +/- 1.11 0.000% * 0.3655% (0.53 0.02 0.02) = 0.000% HN ILE 89 - HB3 SER 37 28.03 +/- 0.80 0.000% * 0.5605% (0.82 0.02 0.02) = 0.000% HN ILE 89 - QB SER 13 30.14 +/- 1.77 0.000% * 0.4289% (0.63 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 2283 (4.34, 1.92, 30.50 ppm): 8 chemical-shift based assignments, quality = 0.632, support = 0.0198, residual support = 0.0198: HA PHE 59 - HB3 GLU- 14 21.27 +/- 1.51 54.068% * 22.8936% (0.69 0.02 0.02) = 70.136% kept HA LEU 104 - HB3 GLU- 14 25.44 +/- 1.10 18.789% * 12.5086% (0.38 0.02 0.02) = 13.317% kept HA TRP 87 - HB3 GLU- 14 32.13 +/- 1.94 4.641% * 33.2545% (1.00 0.02 0.02) = 8.744% kept HA PHE 59 - HG3 MET 11 29.71 +/- 1.62 7.546% * 8.1279% (0.24 0.02 0.02) = 3.475% kept HA ASP- 113 - HB3 GLU- 14 30.77 +/- 1.35 5.796% * 5.1424% (0.15 0.02 0.02) = 1.689% kept HA LEU 104 - HG3 MET 11 31.48 +/- 2.87 6.273% * 4.4409% (0.13 0.02 0.02) = 1.579% kept HA TRP 87 - HG3 MET 11 39.97 +/- 3.58 1.346% * 11.8063% (0.35 0.02 0.02) = 0.901% HA ASP- 113 - HG3 MET 11 38.77 +/- 1.93 1.540% * 1.8257% (0.05 0.02 0.02) = 0.159% Distance limit 3.47 A violated in 20 structures by 15.75 A, eliminated. Peak unassigned. Peak 2285 (8.33, 1.92, 30.50 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 3.76, residual support = 49.1: O HN GLU- 14 - HB3 GLU- 14 2.71 +/- 0.42 99.803% * 97.8218% (0.92 3.76 49.15) = 100.000% kept HN GLU- 14 - HG3 MET 11 8.85 +/- 1.00 0.177% * 0.1847% (0.33 0.02 0.02) = 0.000% HN GLN 30 - HB3 GLU- 14 13.66 +/- 1.44 0.014% * 0.1922% (0.34 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 GLU- 14 19.69 +/- 1.34 0.002% * 0.5586% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 GLU- 14 21.83 +/- 1.30 0.001% * 0.5636% (1.00 0.02 0.02) = 0.000% HN GLN 30 - HG3 MET 11 19.89 +/- 3.75 0.004% * 0.0683% (0.12 0.02 0.02) = 0.000% HE1 HIS 122 - HG3 MET 11 26.58 +/- 2.60 0.000% * 0.1983% (0.35 0.02 0.02) = 0.000% HN LYS+ 99 - HG3 MET 11 27.58 +/- 2.98 0.000% * 0.2001% (0.36 0.02 0.02) = 0.000% HN ASP- 86 - HB3 GLU- 14 29.38 +/- 1.81 0.000% * 0.1567% (0.28 0.02 0.02) = 0.000% HN ASP- 86 - HG3 MET 11 37.11 +/- 3.71 0.000% * 0.0556% (0.10 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 2286 (8.34, 2.08, 30.50 ppm): 12 chemical-shift based assignments, quality = 0.487, support = 3.76, residual support = 49.1: O HN GLU- 14 - HB2 GLU- 14 3.08 +/- 0.63 99.707% * 96.8583% (0.49 3.76 49.15) = 99.999% kept HN GLU- 14 - HG2 MET 11 8.88 +/- 1.06 0.269% * 0.1929% (0.18 0.02 0.02) = 0.001% HN ASN 35 - HB2 GLU- 14 16.26 +/- 1.78 0.008% * 0.4351% (0.41 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 GLU- 14 19.82 +/- 1.21 0.002% * 0.6846% (0.65 0.02 0.02) = 0.000% HN ASN 35 - HG2 MET 11 20.05 +/- 3.84 0.009% * 0.1629% (0.15 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 GLU- 14 22.19 +/- 1.05 0.001% * 0.7685% (0.73 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ARG+ 54 20.93 +/- 1.98 0.002% * 0.1007% (0.10 0.02 0.02) = 0.000% HE1 HIS 122 - HG2 MET 11 26.13 +/- 3.03 0.001% * 0.2564% (0.24 0.02 0.02) = 0.000% HN LYS+ 99 - HG2 MET 11 27.26 +/- 3.40 0.001% * 0.2878% (0.27 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 ARG+ 54 26.79 +/- 0.38 0.000% * 0.1130% (0.11 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ARG+ 54 28.59 +/- 1.37 0.000% * 0.0758% (0.07 0.02 0.02) = 0.000% HN ASN 35 - HB2 ARG+ 54 30.28 +/- 0.60 0.000% * 0.0640% (0.06 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 2289 (8.65, 4.41, 56.54 ppm): 9 chemical-shift based assignments, quality = 0.965, support = 2.6, residual support = 7.64: O HN GLY 16 - HA GLU- 15 2.67 +/- 0.15 99.981% * 96.9659% (0.97 2.60 7.64) = 100.000% kept HN GLY 16 - HA LEU 40 12.34 +/- 1.18 0.012% * 0.6032% (0.78 0.02 0.02) = 0.000% HN GLY 16 - HA ASN 35 15.36 +/- 2.29 0.005% * 0.1383% (0.18 0.02 0.02) = 0.000% HN SER 117 - HA LEU 40 18.25 +/- 0.48 0.001% * 0.5004% (0.65 0.02 0.02) = 0.000% HN SER 117 - HA GLU- 15 23.78 +/- 0.62 0.000% * 0.6188% (0.80 0.02 0.02) = 0.000% HN SER 82 - HA GLU- 15 24.98 +/- 0.81 0.000% * 0.5309% (0.69 0.02 0.02) = 0.000% HN SER 82 - HA LEU 40 25.10 +/- 0.58 0.000% * 0.4293% (0.56 0.02 0.02) = 0.000% HN SER 82 - HA ASN 35 24.69 +/- 0.65 0.000% * 0.0984% (0.13 0.02 0.02) = 0.000% HN SER 117 - HA ASN 35 25.42 +/- 1.15 0.000% * 0.1147% (0.15 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.01 A, kept. Peak 2290 (8.81, 4.13, 56.27 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 5.99, residual support = 95.9: O HN ASN 28 - HA ASN 28 2.75 +/- 0.02 99.999% * 99.6426% (0.84 5.99 95.92) = 100.000% kept HN ASN 69 - HA ASN 28 18.86 +/- 0.55 0.001% * 0.3574% (0.90 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 2291 (1.36, 4.13, 56.27 ppm): 16 chemical-shift based assignments, quality = 0.375, support = 2.56, residual support = 18.6: T HB2 LEU 31 - HA ASN 28 2.52 +/- 0.44 99.705% * 93.5437% (0.38 10.00 2.56 18.58) = 100.000% kept T QB ALA 84 - HA ASN 28 14.47 +/- 0.51 0.005% * 2.4869% (1.00 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA ASN 28 8.18 +/- 0.31 0.123% * 0.0935% (0.38 1.00 0.02 2.91) = 0.000% HG LEU 98 - HA ASN 28 11.44 +/- 1.29 0.040% * 0.2405% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA ASN 28 8.81 +/- 1.37 0.098% * 0.0621% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA ASN 28 12.51 +/- 0.53 0.012% * 0.1311% (0.53 1.00 0.02 0.32) = 0.000% HB3 ASP- 44 - HA ASN 28 15.55 +/- 0.58 0.004% * 0.1905% (0.76 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA ASN 28 13.43 +/- 0.55 0.008% * 0.0769% (0.31 1.00 0.02 0.02) = 0.000% T QB ALA 124 - HA ASN 28 24.42 +/- 0.84 0.000% * 2.2353% (0.90 10.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ASN 28 17.76 +/- 1.25 0.002% * 0.1512% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ASN 28 17.32 +/- 1.66 0.002% * 0.1025% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ASN 28 18.44 +/- 0.68 0.001% * 0.1612% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ASN 28 20.83 +/- 1.00 0.001% * 0.2492% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA ASN 28 22.21 +/- 1.12 0.000% * 0.0769% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ASN 28 26.10 +/- 0.94 0.000% * 0.0769% (0.31 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ASN 28 29.34 +/- 0.68 0.000% * 0.1213% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.01 A, kept. Peak 2292 (0.79, 4.13, 56.27 ppm): 5 chemical-shift based assignments, quality = 0.606, support = 3.0, residual support = 18.6: HG LEU 31 - HA ASN 28 2.80 +/- 0.92 97.967% * 97.1720% (0.61 3.00 18.58) = 99.983% kept QD2 LEU 73 - HA ASN 28 7.11 +/- 0.46 2.028% * 0.8162% (0.76 0.02 2.91) = 0.017% QD1 ILE 56 - HA ASN 28 19.70 +/- 0.43 0.003% * 1.0308% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 121 - HA ASN 28 23.23 +/- 0.87 0.001% * 0.8162% (0.76 0.02 0.02) = 0.000% QD2 LEU 123 - HA ASN 28 22.29 +/- 0.76 0.001% * 0.1648% (0.15 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 4 structures by 0.17 A, kept. Peak 2293 (8.65, 3.96, 45.84 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 2.6, residual support = 5.2: O HN GLY 16 - HA2 GLY 16 2.84 +/- 0.18 99.999% * 98.8275% (0.97 2.60 5.20) = 100.000% kept HN SER 117 - HA2 GLY 16 21.09 +/- 0.82 0.001% * 0.6311% (0.80 0.02 0.02) = 0.000% HN SER 82 - HA2 GLY 16 27.41 +/- 0.67 0.000% * 0.5414% (0.69 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 2294 (7.70, 3.96, 45.84 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 3.49, residual support = 18.5: O HN GLN 17 - HA2 GLY 16 3.48 +/- 0.06 99.290% * 97.5878% (0.65 3.49 18.51) = 99.997% kept HD21 ASN 69 - HA2 GLY 16 9.02 +/- 1.39 0.646% * 0.3879% (0.45 0.02 0.02) = 0.003% HN ALA 61 - HA2 GLY 16 12.21 +/- 0.87 0.059% * 0.4211% (0.49 0.02 0.02) = 0.000% HN TRP 27 - HA2 GLY 16 19.00 +/- 0.67 0.004% * 0.1335% (0.15 0.02 0.02) = 0.000% HN ALA 91 - HA2 GLY 16 27.71 +/- 0.56 0.000% * 0.3557% (0.41 0.02 0.02) = 0.000% HE3 TRP 87 - HA2 GLY 16 31.34 +/- 1.37 0.000% * 0.6928% (0.80 0.02 0.02) = 0.000% HN TRP 87 - HA2 GLY 16 29.91 +/- 0.83 0.000% * 0.4211% (0.49 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2295 (7.70, 4.04, 45.84 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 3.49, residual support = 18.5: O HN GLN 17 - HA1 GLY 16 3.20 +/- 0.08 99.220% * 97.5878% (0.65 3.49 18.51) = 99.997% kept HD21 ASN 69 - HA1 GLY 16 8.10 +/- 1.49 0.727% * 0.3879% (0.45 0.02 0.02) = 0.003% HN ALA 61 - HA1 GLY 16 11.56 +/- 0.76 0.050% * 0.4211% (0.49 0.02 0.02) = 0.000% HN TRP 27 - HA1 GLY 16 18.30 +/- 0.86 0.003% * 0.1335% (0.15 0.02 0.02) = 0.000% HN ALA 91 - HA1 GLY 16 26.87 +/- 0.78 0.000% * 0.3557% (0.41 0.02 0.02) = 0.000% HE3 TRP 87 - HA1 GLY 16 30.29 +/- 1.59 0.000% * 0.6928% (0.80 0.02 0.02) = 0.000% HN TRP 87 - HA1 GLY 16 28.98 +/- 1.10 0.000% * 0.4211% (0.49 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2296 (8.64, 4.04, 45.84 ppm): 5 chemical-shift based assignments, quality = 0.566, support = 2.6, residual support = 5.2: O HN GLY 16 - HA1 GLY 16 2.36 +/- 0.19 99.999% * 97.5106% (0.57 2.60 5.20) = 100.000% kept HN SER 117 - HA1 GLY 16 20.11 +/- 0.81 0.000% * 0.4522% (0.34 0.02 0.02) = 0.000% HN SER 82 - HA1 GLY 16 26.75 +/- 0.84 0.000% * 1.3227% (1.00 0.02 0.02) = 0.000% HN ILE 103 - HA1 GLY 16 21.17 +/- 1.44 0.000% * 0.2623% (0.20 0.02 0.02) = 0.000% HN GLN 90 - HA1 GLY 16 27.80 +/- 0.79 0.000% * 0.4522% (0.34 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 2297 (1.80, 2.21, 33.80 ppm): 18 chemical-shift based assignments, quality = 0.584, support = 4.31, residual support = 83.5: O T HB3 GLN 17 - QG GLN 17 2.49 +/- 0.04 98.867% * 99.0943% (0.58 10.00 4.31 83.53) = 99.999% kept QB LYS+ 65 - QG GLN 17 7.37 +/- 0.94 0.199% * 0.1251% (0.74 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB VAL 70 6.40 +/- 0.23 0.358% * 0.0260% (0.15 1.00 0.02 30.65) = 0.000% HB2 LEU 71 - QG GLN 17 9.70 +/- 1.57 0.048% * 0.1271% (0.75 1.00 0.02 0.02) = 0.000% T HB3 GLN 17 - HB VAL 70 10.55 +/- 0.83 0.019% * 0.2030% (0.12 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB VAL 70 6.72 +/- 0.49 0.283% * 0.0109% (0.06 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB VAL 70 8.73 +/- 0.56 0.057% * 0.0256% (0.15 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QG GLN 17 10.04 +/- 0.57 0.025% * 0.0533% (0.31 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB VAL 70 8.33 +/- 0.64 0.082% * 0.0066% (0.04 1.00 0.02 2.72) = 0.000% HB VAL 41 - QG GLN 17 12.95 +/- 1.51 0.007% * 0.0323% (0.19 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB VAL 70 9.30 +/- 0.82 0.043% * 0.0041% (0.02 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB VAL 70 12.89 +/- 0.73 0.006% * 0.0238% (0.14 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QG GLN 17 19.01 +/- 0.95 0.001% * 0.1163% (0.69 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QG GLN 17 19.71 +/- 1.24 0.000% * 0.0891% (0.52 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QG GLN 17 17.21 +/- 1.03 0.001% * 0.0200% (0.12 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB VAL 70 13.62 +/- 0.67 0.004% * 0.0041% (0.02 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QG GLN 17 19.23 +/- 1.09 0.001% * 0.0200% (0.12 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HB VAL 70 20.25 +/- 0.78 0.000% * 0.0182% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 2298 (7.70, 2.21, 33.80 ppm): 14 chemical-shift based assignments, quality = 0.494, support = 5.63, residual support = 83.5: HN GLN 17 - QG GLN 17 2.55 +/- 0.58 93.623% * 98.1179% (0.49 5.63 83.53) = 99.996% kept HD21 ASN 69 - HB VAL 70 5.07 +/- 1.17 6.035% * 0.0495% (0.07 0.02 26.23) = 0.003% HN ALA 61 - QG GLN 17 10.17 +/- 1.09 0.102% * 0.2624% (0.37 0.02 0.02) = 0.000% HN GLN 17 - HB VAL 70 7.91 +/- 0.81 0.191% * 0.0714% (0.10 0.02 0.02) = 0.000% HD21 ASN 69 - QG GLN 17 11.14 +/- 0.99 0.023% * 0.2417% (0.34 0.02 0.02) = 0.000% HN ALA 61 - HB VAL 70 11.66 +/- 0.58 0.019% * 0.0537% (0.08 0.02 0.02) = 0.000% HN TRP 27 - QG GLN 17 14.48 +/- 1.38 0.003% * 0.0832% (0.12 0.02 0.02) = 0.000% HN ALA 91 - QG GLN 17 22.48 +/- 0.65 0.000% * 0.2216% (0.31 0.02 0.02) = 0.000% HE3 TRP 87 - QG GLN 17 26.02 +/- 1.20 0.000% * 0.4316% (0.61 0.02 0.02) = 0.000% HN TRP 87 - QG GLN 17 24.25 +/- 0.90 0.000% * 0.2624% (0.37 0.02 0.02) = 0.000% HN TRP 27 - HB VAL 70 17.24 +/- 0.49 0.002% * 0.0170% (0.02 0.02 0.02) = 0.000% HE3 TRP 87 - HB VAL 70 26.75 +/- 1.02 0.000% * 0.0884% (0.13 0.02 0.02) = 0.000% HN ALA 91 - HB VAL 70 24.74 +/- 0.80 0.000% * 0.0454% (0.06 0.02 0.02) = 0.000% HN TRP 87 - HB VAL 70 26.40 +/- 0.60 0.000% * 0.0537% (0.08 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 2299 (8.27, 2.21, 33.80 ppm): 6 chemical-shift based assignments, quality = 0.763, support = 5.81, residual support = 51.1: HN VAL 18 - QG GLN 17 3.98 +/- 0.02 98.598% * 99.7451% (0.76 5.81 51.13) = 99.999% kept HN SER 13 - QG GLN 17 9.58 +/- 1.03 0.651% * 0.0766% (0.17 0.02 0.02) = 0.001% HN VAL 18 - HB VAL 70 9.34 +/- 0.80 0.664% * 0.0703% (0.16 0.02 0.02) = 0.000% HN GLU- 29 - QG GLN 17 14.95 +/- 1.58 0.043% * 0.0766% (0.17 0.02 0.02) = 0.000% HN SER 13 - HB VAL 70 15.83 +/- 1.09 0.027% * 0.0157% (0.03 0.02 0.02) = 0.000% HN GLU- 29 - HB VAL 70 16.86 +/- 0.47 0.017% * 0.0157% (0.03 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.05 A, kept. Peak 2300 (7.70, 1.79, 31.50 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 5.29, residual support = 83.5: O HN GLN 17 - HB3 GLN 17 3.18 +/- 0.33 99.863% * 98.3974% (0.65 5.29 83.53) = 100.000% kept HN ALA 61 - HB3 GLN 17 10.84 +/- 1.03 0.102% * 0.2798% (0.49 0.02 0.02) = 0.000% HD21 ASN 69 - HB3 GLN 17 12.83 +/- 0.95 0.029% * 0.2577% (0.45 0.02 0.02) = 0.000% HN TRP 27 - HB3 GLN 17 16.24 +/- 0.87 0.006% * 0.0887% (0.15 0.02 0.02) = 0.000% HN ALA 91 - HB3 GLN 17 24.77 +/- 0.46 0.001% * 0.2363% (0.41 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 GLN 17 28.94 +/- 1.20 0.000% * 0.4603% (0.80 0.02 0.02) = 0.000% HN TRP 87 - HB3 GLN 17 26.90 +/- 0.80 0.000% * 0.2798% (0.49 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2301 (8.27, 1.79, 31.50 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 5.47, residual support = 51.1: HN VAL 18 - HB3 GLN 17 3.78 +/- 0.02 99.819% * 99.8372% (1.00 5.47 51.13) = 100.000% kept HN SER 13 - HB3 GLN 17 11.24 +/- 0.86 0.168% * 0.0814% (0.22 0.02 0.02) = 0.000% HN GLU- 29 - HB3 GLN 17 16.91 +/- 1.03 0.014% * 0.0814% (0.22 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.09 A, kept. Peak 2302 (1.80, 4.42, 54.38 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 4.0, residual support = 83.5: O T HB3 GLN 17 - HA GLN 17 2.68 +/- 0.34 99.055% * 99.4149% (0.76 10.00 4.00 83.53) = 99.999% kept QB LYS+ 65 - HA GLN 17 6.20 +/- 0.61 0.806% * 0.1255% (0.97 1.00 0.02 0.02) = 0.001% HB2 LEU 71 - HA GLN 17 10.24 +/- 0.84 0.043% * 0.1275% (0.98 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA GLN 17 9.01 +/- 0.42 0.083% * 0.0535% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA GLN 17 13.36 +/- 0.95 0.009% * 0.0324% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA GLN 17 19.87 +/- 0.63 0.001% * 0.1167% (0.90 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA GLN 17 19.83 +/- 1.28 0.001% * 0.0894% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HA GLN 17 17.55 +/- 1.00 0.002% * 0.0201% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA GLN 17 19.73 +/- 0.81 0.001% * 0.0201% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.05 A, kept. Peak 2303 (1.80, 2.01, 31.84 ppm): 27 chemical-shift based assignments, quality = 0.185, support = 4.0, residual support = 83.5: O T HB3 GLN 17 - HB2 GLN 17 1.75 +/- 0.00 99.818% * 94.0226% (0.18 10.00 4.00 83.53) = 99.999% kept T HB3 GLN 17 - QB GLU- 15 6.36 +/- 0.38 0.047% * 1.0553% (0.21 10.00 0.02 0.77) = 0.001% T HB3 GLN 17 - HB3 PRO 68 9.64 +/- 2.71 0.010% * 2.3590% (0.46 10.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB3 PRO 68 7.25 +/- 1.60 0.038% * 0.2979% (0.59 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QB GLU- 15 7.57 +/- 1.39 0.035% * 0.1354% (0.27 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB3 PRO 68 7.06 +/- 0.36 0.025% * 0.1269% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB2 GLN 17 8.03 +/- 0.62 0.012% * 0.1187% (0.23 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QB GLU- 15 9.53 +/- 0.78 0.004% * 0.1333% (0.26 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB3 PRO 68 11.66 +/- 0.54 0.001% * 0.3026% (0.59 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 GLN 17 11.15 +/- 0.89 0.002% * 0.1206% (0.24 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QB GLU- 15 10.35 +/- 0.41 0.002% * 0.0568% (0.11 1.00 0.02 0.02) = 0.000% HB VAL 41 - QB GLU- 15 11.54 +/- 1.76 0.003% * 0.0344% (0.07 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB2 GLN 17 11.22 +/- 0.43 0.001% * 0.0506% (0.10 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB3 PRO 68 18.30 +/- 1.27 0.000% * 0.2768% (0.54 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB3 PRO 68 14.82 +/- 0.83 0.000% * 0.0770% (0.15 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QB GLU- 15 16.89 +/- 1.29 0.000% * 0.1238% (0.24 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB3 PRO 68 15.10 +/- 1.33 0.000% * 0.0476% (0.09 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB2 GLN 17 14.36 +/- 1.01 0.000% * 0.0307% (0.06 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QB GLU- 15 14.85 +/- 1.38 0.000% * 0.0213% (0.04 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HB2 GLN 17 20.45 +/- 1.45 0.000% * 0.0845% (0.17 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 GLN 17 21.34 +/- 0.64 0.000% * 0.1103% (0.22 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HB3 PRO 68 24.53 +/- 1.18 0.000% * 0.2120% (0.42 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB3 PRO 68 20.41 +/- 0.90 0.000% * 0.0476% (0.09 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QB GLU- 15 22.98 +/- 1.17 0.000% * 0.0949% (0.19 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QB GLU- 15 18.29 +/- 1.28 0.000% * 0.0213% (0.04 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB2 GLN 17 19.45 +/- 0.99 0.000% * 0.0190% (0.04 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 GLN 17 21.06 +/- 0.80 0.000% * 0.0190% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2304 (4.75, 2.01, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.187, support = 2.96, residual support = 36.2: O HA PRO 68 - HB3 PRO 68 2.32 +/- 0.09 98.778% * 99.4311% (0.19 2.96 36.25) = 99.996% kept HA PRO 68 - QB GLU- 15 5.45 +/- 1.19 1.173% * 0.3008% (0.08 0.02 0.02) = 0.004% HA PRO 68 - HB2 GLN 17 9.28 +/- 1.95 0.049% * 0.2680% (0.07 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 2305 (8.27, 2.01, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.241, support = 5.47, residual support = 51.1: HN VAL 18 - HB2 GLN 17 2.66 +/- 0.02 99.232% * 97.9601% (0.24 5.47 51.13) = 99.998% kept HN VAL 18 - QB GLU- 15 8.05 +/- 0.29 0.134% * 0.4018% (0.27 0.02 0.02) = 0.001% HN SER 13 - QB GLU- 15 6.63 +/- 0.71 0.556% * 0.0897% (0.06 0.02 0.02) = 0.001% HN VAL 18 - HB3 PRO 68 10.42 +/- 2.19 0.050% * 0.8982% (0.61 0.02 0.02) = 0.000% HN SER 13 - HB3 PRO 68 13.43 +/- 2.26 0.009% * 0.2004% (0.14 0.02 0.02) = 0.000% HN SER 13 - HB2 GLN 17 12.34 +/- 0.90 0.012% * 0.0799% (0.05 0.02 0.02) = 0.000% HN GLU- 29 - QB GLU- 15 14.42 +/- 1.08 0.004% * 0.0897% (0.06 0.02 0.02) = 0.000% HN GLU- 29 - HB2 GLN 17 16.51 +/- 0.50 0.002% * 0.0799% (0.05 0.02 0.02) = 0.000% HN GLU- 29 - HB3 PRO 68 21.43 +/- 1.19 0.000% * 0.2004% (0.14 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2306 (8.28, 4.42, 54.38 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 5.47, residual support = 51.1: O HN VAL 18 - HA GLN 17 2.42 +/- 0.01 99.999% * 99.7203% (0.84 5.47 51.13) = 100.000% kept HN GLU- 29 - HA GLN 17 17.19 +/- 0.50 0.001% * 0.2124% (0.49 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 17 26.34 +/- 0.42 0.000% * 0.0673% (0.15 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 2307 (0.38, 4.42, 54.38 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 1.22, residual support = 2.45: T QB ALA 64 - HA GLN 17 2.99 +/- 0.33 99.842% * 97.4190% (0.69 10.00 1.22 2.45) = 99.998% kept T QG1 VAL 42 - HA GLN 17 9.12 +/- 0.53 0.153% * 1.1287% (0.49 10.00 0.02 0.02) = 0.002% T QB ALA 47 - HA GLN 17 16.94 +/- 0.59 0.003% * 1.4064% (0.61 10.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HA GLN 17 19.75 +/- 1.19 0.001% * 0.0459% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.11 A, kept. Peak 2308 (8.28, 1.96, 32.56 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 4.99, residual support = 78.6: O HN VAL 18 - HB VAL 18 2.46 +/- 0.34 99.997% * 99.6934% (0.84 4.99 78.61) = 100.000% kept HN GLU- 29 - HB VAL 18 15.40 +/- 0.64 0.002% * 0.2328% (0.49 0.02 0.02) = 0.000% HN ASP- 86 - HB VAL 18 22.47 +/- 0.45 0.000% * 0.0738% (0.15 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.01 A, kept. Peak 2309 (2.84, 4.00, 62.64 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 1.5, residual support = 6.99: T HB2 PHE 72 - HA VAL 18 2.66 +/- 0.66 97.710% * 99.1293% (0.49 10.00 1.50 6.99) = 99.994% kept HA ALA 64 - HA VAL 18 5.58 +/- 0.42 2.286% * 0.2662% (0.98 1.00 0.02 8.51) = 0.006% T HB3 ASN 35 - HA VAL 18 16.50 +/- 0.66 0.004% * 0.6045% (0.22 10.00 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 2310 (8.94, 4.00, 62.64 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 4.86, residual support = 22.8: O HN ILE 19 - HA VAL 18 2.24 +/- 0.03 99.081% * 98.8400% (0.73 4.86 22.81) = 99.995% kept HN LEU 73 - HA VAL 18 5.07 +/- 0.36 0.819% * 0.5176% (0.92 0.02 0.02) = 0.004% HN VAL 42 - HA VAL 18 7.18 +/- 0.44 0.100% * 0.5176% (0.92 0.02 0.02) = 0.001% HN LYS+ 106 - HA VAL 18 17.35 +/- 0.41 0.000% * 0.1248% (0.22 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 2311 (1.46, 0.86, 22.91 ppm): 11 chemical-shift based assignments, quality = 0.561, support = 0.0197, residual support = 0.0197: HG LEU 73 - QG1 VAL 18 5.55 +/- 1.01 51.764% * 8.7275% (0.61 0.02 0.02) = 72.608% kept QB ALA 61 - QG1 VAL 18 5.89 +/- 0.78 38.524% * 2.2202% (0.15 0.02 0.02) = 13.746% kept HG LEU 67 - QG1 VAL 18 9.80 +/- 1.55 2.138% * 14.3572% (1.00 0.02 0.02) = 4.934% kept HG LEU 40 - QG1 VAL 18 10.32 +/- 1.62 1.259% * 14.2618% (0.99 0.02 0.02) = 2.885% kept HB3 LEU 67 - QG1 VAL 18 8.83 +/- 1.23 3.279% * 3.5880% (0.25 0.02 0.02) = 1.891% kept QG LYS+ 66 - QG1 VAL 18 9.92 +/- 0.73 1.257% * 5.9156% (0.41 0.02 0.02) = 1.195% kept HB3 LEU 115 - QG1 VAL 18 11.53 +/- 0.71 0.516% * 14.2618% (0.99 0.02 0.02) = 1.183% kept HB3 LEU 40 - QG1 VAL 18 11.00 +/- 1.31 0.818% * 6.4511% (0.45 0.02 0.02) = 0.848% HG LEU 115 - QG1 VAL 18 13.24 +/- 0.85 0.236% * 9.8840% (0.69 0.02 0.02) = 0.375% QB ALA 120 - QG1 VAL 18 13.81 +/- 0.65 0.168% * 9.8840% (0.69 0.02 0.02) = 0.267% HG2 LYS+ 102 - QG1 VAL 18 17.70 +/- 1.62 0.040% * 10.4487% (0.73 0.02 0.02) = 0.067% Distance limit 2.83 A violated in 20 structures by 1.87 A, eliminated. Peak unassigned. Peak 2312 (1.29, 0.76, 22.78 ppm): 18 chemical-shift based assignments, quality = 0.487, support = 2.96, residual support = 9.14: T QB ALA 34 - QG1 VAL 41 2.14 +/- 0.32 99.677% * 97.8928% (0.49 10.00 2.96 9.14) = 100.000% kept T QB ALA 34 - QG2 VAL 18 9.49 +/- 0.73 0.027% * 0.7481% (0.37 10.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QG1 VAL 41 7.15 +/- 0.78 0.128% * 0.0352% (0.18 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QG2 VAL 18 7.53 +/- 0.73 0.090% * 0.0474% (0.24 1.00 0.02 0.02) = 0.000% T QG2 ILE 56 - QG1 VAL 41 12.75 +/- 0.48 0.003% * 0.6207% (0.31 10.00 0.02 0.02) = 0.000% QG2 THR 77 - QG2 VAL 18 9.96 +/- 0.40 0.013% * 0.0932% (0.46 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QG2 VAL 18 11.64 +/- 0.59 0.005% * 0.1284% (0.64 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QG1 VAL 41 13.35 +/- 0.47 0.002% * 0.1680% (0.84 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QG1 VAL 41 13.17 +/- 0.39 0.003% * 0.1220% (0.61 1.00 0.02 0.02) = 0.000% QB ALA 34 - QD2 LEU 104 8.45 +/- 0.80 0.033% * 0.0053% (0.03 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QG2 VAL 18 16.06 +/- 3.23 0.005% * 0.0269% (0.13 1.00 0.02 0.02) = 0.000% QB ALA 88 - QG1 VAL 41 17.88 +/- 0.72 0.000% * 0.0501% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 88 - QG2 VAL 18 17.02 +/- 0.45 0.001% * 0.0383% (0.19 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QD2 LEU 104 10.50 +/- 1.55 0.010% * 0.0019% (0.01 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QD2 LEU 104 13.84 +/- 0.61 0.002% * 0.0033% (0.02 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD2 LEU 104 15.98 +/- 0.50 0.001% * 0.0066% (0.03 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QD2 LEU 104 19.15 +/- 0.70 0.000% * 0.0090% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD2 LEU 104 20.22 +/- 0.54 0.000% * 0.0027% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.02 A, kept. Peak 2313 (1.82, 0.76, 22.78 ppm): 30 chemical-shift based assignments, quality = 0.835, support = 3.87, residual support = 71.4: O T HB VAL 41 - QG1 VAL 41 2.13 +/- 0.01 84.323% * 97.9411% (0.84 10.00 3.87 71.36) = 99.997% kept HB2 LEU 71 - QG1 VAL 41 4.47 +/- 0.41 1.267% * 0.0805% (0.69 1.00 0.02 2.75) = 0.001% QB LYS+ 102 - QD2 LEU 104 2.99 +/- 0.31 13.091% * 0.0053% (0.04 1.00 0.02 0.27) = 0.001% HG12 ILE 103 - QG1 VAL 41 6.38 +/- 0.50 0.136% * 0.0805% (0.69 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QG2 VAL 18 6.36 +/- 0.64 0.160% * 0.0651% (0.55 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG2 VAL 18 5.18 +/- 0.64 0.535% * 0.0177% (0.15 1.00 0.02 51.13) = 0.000% QB LYS+ 102 - QG1 VAL 41 6.88 +/- 0.63 0.086% * 0.0979% (0.84 1.00 0.02 0.02) = 0.000% T HB VAL 41 - QG2 VAL 18 10.11 +/- 0.64 0.008% * 0.7485% (0.64 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - QG2 VAL 18 8.33 +/- 0.60 0.027% * 0.0865% (0.74 1.00 0.02 0.02) = 0.000% T HB VAL 41 - QD2 LEU 104 8.76 +/- 1.03 0.030% * 0.0526% (0.04 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD2 LEU 104 5.53 +/- 0.23 0.291% * 0.0043% (0.04 1.00 0.02 38.98) = 0.000% HB2 LEU 71 - QG2 VAL 18 8.74 +/- 0.52 0.019% * 0.0616% (0.52 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QG1 VAL 41 11.38 +/- 0.42 0.004% * 0.1132% (0.97 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QG2 VAL 18 12.84 +/- 1.21 0.002% * 0.0878% (0.75 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QG1 VAL 41 13.10 +/- 0.22 0.002% * 0.0851% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 123 - QG2 VAL 18 13.04 +/- 0.78 0.002% * 0.0368% (0.31 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QG2 VAL 18 14.54 +/- 0.78 0.001% * 0.0616% (0.52 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 VAL 18 13.81 +/- 0.96 0.001% * 0.0368% (0.31 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QG2 VAL 18 15.83 +/- 0.53 0.001% * 0.0748% (0.64 1.00 0.02 0.02) = 0.000% HG LEU 123 - QG1 VAL 41 14.78 +/- 0.65 0.001% * 0.0482% (0.41 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QG1 VAL 41 17.21 +/- 0.49 0.000% * 0.1149% (0.98 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG1 VAL 41 13.36 +/- 0.78 0.002% * 0.0232% (0.20 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD2 LEU 104 11.34 +/- 0.87 0.004% * 0.0061% (0.05 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD2 LEU 104 11.21 +/- 0.85 0.005% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QG1 VAL 41 19.68 +/- 0.69 0.000% * 0.0482% (0.41 1.00 0.02 0.02) = 0.000% HG LEU 123 - QD2 LEU 104 12.40 +/- 0.64 0.002% * 0.0026% (0.02 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QD2 LEU 104 14.66 +/- 0.67 0.001% * 0.0046% (0.04 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QD2 LEU 104 17.69 +/- 0.35 0.000% * 0.0062% (0.05 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD2 LEU 104 20.29 +/- 0.74 0.000% * 0.0026% (0.02 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD2 LEU 104 18.34 +/- 0.77 0.000% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 2314 (1.49, 0.75, 22.78 ppm): 24 chemical-shift based assignments, quality = 0.567, support = 2.87, residual support = 15.4: HB3 LEU 40 - QG1 VAL 41 4.99 +/- 0.14 5.565% * 83.6145% (0.46 3.80 20.44) = 74.536% kept HG2 LYS+ 65 - QG2 VAL 18 5.75 +/- 1.09 9.558% * 8.5567% (0.76 0.24 0.02) = 13.100% kept HB2 LYS+ 74 - QG2 VAL 18 3.24 +/- 0.53 81.451% * 0.9402% (0.99 0.02 0.99) = 12.267% kept HB3 LEU 40 - QD2 LEU 104 6.47 +/- 1.13 2.445% * 0.0884% (0.09 0.02 0.02) = 0.035% QG2 THR 26 - QG2 VAL 18 8.74 +/- 0.39 0.184% * 0.7923% (0.84 0.02 0.02) = 0.023% QG2 THR 26 - QG1 VAL 41 9.64 +/- 0.46 0.109% * 0.6055% (0.64 0.02 0.02) = 0.011% QD LYS+ 66 - QG2 VAL 18 9.64 +/- 0.76 0.146% * 0.2928% (0.31 0.02 0.02) = 0.007% HB3 LEU 40 - QG2 VAL 18 11.28 +/- 1.00 0.051% * 0.5753% (0.61 0.02 0.02) = 0.005% HB2 LYS+ 74 - QG1 VAL 41 11.40 +/- 0.37 0.038% * 0.7185% (0.76 0.02 0.02) = 0.004% HD2 LYS+ 121 - QD2 LEU 104 8.93 +/- 0.92 0.222% * 0.1001% (0.11 0.02 0.02) = 0.004% HG LEU 115 - QG2 VAL 18 12.32 +/- 1.17 0.035% * 0.3560% (0.38 0.02 0.02) = 0.002% HD2 LYS+ 121 - QG1 VAL 41 13.24 +/- 1.37 0.020% * 0.4980% (0.52 0.02 0.02) = 0.002% HD2 LYS+ 121 - QG2 VAL 18 14.43 +/- 1.41 0.012% * 0.6516% (0.69 0.02 0.02) = 0.001% QB ALA 120 - QG2 VAL 18 12.96 +/- 0.63 0.019% * 0.3560% (0.38 0.02 0.02) = 0.001% HG2 LYS+ 65 - QG1 VAL 41 14.51 +/- 0.51 0.009% * 0.5540% (0.58 0.02 0.02) = 0.001% QB ALA 120 - QD2 LEU 104 10.40 +/- 0.37 0.067% * 0.0547% (0.06 0.02 0.02) = 0.001% QB ALA 120 - QG1 VAL 41 13.75 +/- 0.37 0.012% * 0.2721% (0.29 0.02 0.02) = 0.001% QD LYS+ 66 - QG1 VAL 41 13.44 +/- 0.47 0.015% * 0.2237% (0.24 0.02 0.02) = 0.001% HG LEU 115 - QG1 VAL 41 16.80 +/- 0.75 0.004% * 0.2721% (0.29 0.02 0.02) = 0.000% QD LYS+ 66 - QD2 LEU 104 13.21 +/- 1.06 0.018% * 0.0450% (0.05 0.02 0.02) = 0.000% QG2 THR 26 - QD2 LEU 104 15.88 +/- 0.61 0.005% * 0.1218% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD2 LEU 104 16.52 +/- 0.66 0.004% * 0.1445% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 104 17.04 +/- 0.82 0.004% * 0.1114% (0.12 0.02 0.02) = 0.000% HG LEU 115 - QD2 LEU 104 15.31 +/- 0.42 0.007% * 0.0547% (0.06 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 2 structures by 0.27 A, kept. Peak 2315 (3.75, 0.75, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.866, support = 0.02, residual support = 0.02: T HA ALA 61 - QG2 VAL 18 3.64 +/- 0.80 98.282% * 46.5616% (0.87 10.00 0.02 0.02) = 99.861% kept T HA ALA 61 - QG1 VAL 41 13.40 +/- 0.40 0.060% * 35.5837% (0.66 10.00 0.02 0.02) = 0.046% HD2 PRO 68 - QG2 VAL 18 10.29 +/- 0.72 0.281% * 5.2615% (0.98 1.00 0.02 0.02) = 0.032% HD2 PRO 68 - QG1 VAL 41 11.01 +/- 1.18 0.339% * 4.0210% (0.75 1.00 0.02 0.02) = 0.030% HD3 PRO 58 - QG2 VAL 18 9.16 +/- 0.67 0.510% * 1.0623% (0.20 1.00 0.02 0.02) = 0.012% HA VAL 24 - QG1 VAL 41 11.16 +/- 0.45 0.214% * 1.9968% (0.37 1.00 0.02 0.02) = 0.009% HA VAL 24 - QG2 VAL 18 12.28 +/- 0.47 0.117% * 2.6128% (0.49 1.00 0.02 0.02) = 0.007% HD2 PRO 68 - QD2 LEU 104 12.40 +/- 1.04 0.137% * 0.8085% (0.15 1.00 0.02 0.02) = 0.002% HA ALA 61 - QD2 LEU 104 16.15 +/- 0.76 0.020% * 0.7155% (0.13 1.00 0.02 0.02) = 0.000% HD3 PRO 58 - QG1 VAL 41 17.02 +/- 0.37 0.015% * 0.8118% (0.15 1.00 0.02 0.02) = 0.000% HA VAL 24 - QD2 LEU 104 17.78 +/- 0.75 0.013% * 0.4015% (0.07 1.00 0.02 0.02) = 0.000% HD3 PRO 58 - QD2 LEU 104 17.83 +/- 0.50 0.011% * 0.1632% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 15 structures by 0.96 A, eliminated. Peak unassigned. Peak 2316 (4.86, 0.76, 22.78 ppm): 9 chemical-shift based assignments, quality = 0.647, support = 4.13, residual support = 71.4: O T HA VAL 41 - QG1 VAL 41 3.00 +/- 0.12 98.842% * 98.8372% (0.65 10.00 4.13 71.36) = 99.998% kept T HA VAL 41 - QG2 VAL 18 8.80 +/- 0.57 0.177% * 0.7553% (0.49 10.00 0.02 0.02) = 0.001% HA PHE 45 - QG2 VAL 18 8.35 +/- 0.52 0.235% * 0.1165% (0.76 1.00 0.02 0.02) = 0.000% T HA VAL 41 - QD2 LEU 104 8.81 +/- 0.75 0.182% * 0.0531% (0.03 10.00 0.02 0.02) = 0.000% HA PHE 45 - QG1 VAL 41 12.24 +/- 0.47 0.024% * 0.1524% (1.00 1.00 0.02 0.02) = 0.000% HA HIS 122 - QG1 VAL 41 10.99 +/- 0.68 0.044% * 0.0425% (0.28 1.00 0.02 0.02) = 0.000% HA HIS 122 - QD2 LEU 104 7.55 +/- 0.79 0.479% * 0.0023% (0.01 1.00 0.02 0.02) = 0.000% HA HIS 122 - QG2 VAL 18 13.43 +/- 0.68 0.013% * 0.0325% (0.21 1.00 0.02 0.02) = 0.000% HA PHE 45 - QD2 LEU 104 16.04 +/- 0.56 0.004% * 0.0082% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 2317 (7.29, 0.86, 22.91 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 0.75, residual support = 1.5: QD PHE 60 - QG1 VAL 18 3.54 +/- 0.74 98.433% * 95.5540% (1.00 0.75 1.50) = 99.982% kept HN LYS+ 66 - QG1 VAL 18 8.86 +/- 0.65 0.581% * 1.7503% (0.69 0.02 0.02) = 0.011% QE PHE 59 - QG1 VAL 18 8.07 +/- 1.11 0.928% * 0.5673% (0.22 0.02 0.02) = 0.006% HN LYS+ 81 - QG1 VAL 18 13.89 +/- 0.49 0.058% * 2.1284% (0.84 0.02 0.02) = 0.001% Distance limit 2.98 A violated in 7 structures by 0.62 A, kept. Peak 2318 (8.26, 0.86, 22.91 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 5.49, residual support = 78.6: HN VAL 18 - QG1 VAL 18 3.58 +/- 0.18 99.967% * 99.8233% (0.92 5.49 78.61) = 100.000% kept HN SER 13 - QG1 VAL 18 14.00 +/- 1.02 0.033% * 0.1767% (0.45 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.14 A, kept. Peak 2319 (8.45, 0.86, 22.91 ppm): 4 chemical-shift based assignments, quality = 0.309, support = 0.987, residual support = 0.986: HN LYS+ 74 - QG1 VAL 18 3.29 +/- 0.27 99.401% * 88.9047% (0.31 0.99 0.99) = 99.971% kept HN THR 46 - QG1 VAL 18 7.86 +/- 0.39 0.570% * 4.2382% (0.73 0.02 0.02) = 0.027% HN MET 92 - QG1 VAL 18 13.69 +/- 1.52 0.023% * 5.2344% (0.90 0.02 0.02) = 0.001% HN ASP- 113 - QG1 VAL 18 16.81 +/- 0.55 0.006% * 1.6228% (0.28 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.07 A, kept. Peak 2320 (8.92, 0.86, 22.91 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 4.85, residual support = 22.8: HN ILE 19 - QG1 VAL 18 2.47 +/- 0.40 86.826% * 99.8052% (0.84 4.86 22.81) = 99.985% kept HN LEU 73 - QG1 VAL 18 3.77 +/- 1.18 12.892% * 0.0974% (0.20 0.02 0.02) = 0.014% HN VAL 42 - QG1 VAL 18 6.53 +/- 1.28 0.281% * 0.0974% (0.20 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2321 (7.28, 0.75, 22.78 ppm): 15 chemical-shift based assignments, quality = 0.8, support = 0.75, residual support = 1.5: QD PHE 60 - QG2 VAL 18 3.19 +/- 0.64 97.347% * 85.7560% (0.80 0.75 1.50) = 99.943% kept HN LYS+ 66 - QG2 VAL 18 7.36 +/- 0.64 1.022% * 2.7994% (0.98 0.02 0.02) = 0.034% QE PHE 59 - QG2 VAL 18 7.79 +/- 0.75 0.575% * 1.6169% (0.57 0.02 0.02) = 0.011% QD PHE 60 - QG1 VAL 41 9.78 +/- 0.47 0.202% * 1.7477% (0.61 0.02 0.02) = 0.004% QE PHE 59 - QG1 VAL 41 10.21 +/- 0.48 0.173% * 1.2357% (0.43 0.02 0.02) = 0.003% HN PHE 59 - QG2 VAL 18 8.50 +/- 0.73 0.335% * 0.6358% (0.22 0.02 0.02) = 0.003% HN LYS+ 66 - QG1 VAL 41 12.54 +/- 0.29 0.043% * 2.1393% (0.75 0.02 0.02) = 0.001% QE PHE 59 - QD2 LEU 104 9.93 +/- 0.41 0.183% * 0.2485% (0.09 0.02 0.02) = 0.001% QD PHE 60 - QD2 LEU 104 12.32 +/- 1.05 0.057% * 0.3514% (0.12 0.02 0.02) = 0.000% HN LYS+ 81 - QG2 VAL 18 15.23 +/- 0.56 0.013% * 1.2804% (0.45 0.02 0.02) = 0.000% HN LYS+ 66 - QD2 LEU 104 13.80 +/- 0.81 0.024% * 0.4302% (0.15 0.02 0.02) = 0.000% HN PHE 59 - QG1 VAL 41 15.71 +/- 0.39 0.012% * 0.4859% (0.17 0.02 0.02) = 0.000% HN LYS+ 81 - QG1 VAL 41 18.52 +/- 0.58 0.004% * 0.9785% (0.34 0.02 0.02) = 0.000% HN PHE 59 - QD2 LEU 104 16.26 +/- 0.47 0.009% * 0.0977% (0.03 0.02 0.02) = 0.000% HN LYS+ 81 - QD2 LEU 104 24.05 +/- 0.89 0.001% * 0.1967% (0.07 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 5 structures by 0.35 A, kept. Peak 2322 (8.28, 0.75, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.607, support = 5.29, residual support = 78.6: HN VAL 18 - QG2 VAL 18 2.26 +/- 0.56 99.804% * 98.1521% (0.61 5.29 78.61) = 100.000% kept HN GLU- 29 - QG1 VAL 41 9.68 +/- 0.60 0.042% * 0.3396% (0.55 0.02 0.02) = 0.000% HN GLN 30 - QG1 VAL 41 8.16 +/- 0.60 0.117% * 0.1166% (0.19 0.02 0.02) = 0.000% HN GLU- 29 - QG2 VAL 18 13.03 +/- 0.32 0.006% * 0.4444% (0.73 0.02 0.02) = 0.000% HN VAL 18 - QG1 VAL 41 11.90 +/- 0.42 0.010% * 0.2837% (0.46 0.02 0.02) = 0.000% HN GLN 30 - QG2 VAL 18 11.46 +/- 0.31 0.014% * 0.1526% (0.25 0.02 0.02) = 0.000% HN ASP- 86 - QG2 VAL 18 18.24 +/- 0.50 0.001% * 0.1889% (0.31 0.02 0.02) = 0.000% HN ASP- 86 - QG1 VAL 41 18.35 +/- 0.60 0.001% * 0.1444% (0.24 0.02 0.02) = 0.000% HN GLU- 29 - QD2 LEU 104 17.33 +/- 0.88 0.001% * 0.0683% (0.11 0.02 0.02) = 0.000% HN VAL 18 - QD2 LEU 104 16.60 +/- 0.78 0.001% * 0.0570% (0.09 0.02 0.02) = 0.000% HN GLN 30 - QD2 LEU 104 15.94 +/- 0.86 0.002% * 0.0234% (0.04 0.02 0.02) = 0.000% HN ASP- 86 - QD2 LEU 104 22.68 +/- 0.93 0.000% * 0.0290% (0.05 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.05 A, kept. Peak 2324 (8.99, 0.76, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.135, support = 4.53, residual support = 71.4: HN VAL 41 - QG1 VAL 41 1.94 +/- 0.06 99.816% * 98.4888% (0.14 4.53 71.36) = 100.000% kept HN VAL 41 - QD2 LEU 104 6.46 +/- 0.75 0.150% * 0.0233% (0.01 0.02 0.02) = 0.000% HN LYS+ 106 - QG1 VAL 41 11.15 +/- 0.24 0.003% * 0.6357% (0.20 0.02 0.02) = 0.000% HN VAL 41 - QG2 VAL 18 10.86 +/- 0.59 0.003% * 0.3322% (0.10 0.02 0.02) = 0.000% HN LYS+ 106 - QD2 LEU 104 7.66 +/- 0.05 0.027% * 0.0341% (0.01 0.02 0.02) = 0.000% HN LYS+ 106 - QG2 VAL 18 14.18 +/- 0.74 0.001% * 0.4858% (0.15 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 2325 (6.61, 0.60, 22.78 ppm): 4 chemical-shift based assignments, quality = 0.357, support = 5.38, residual support = 87.1: HN VAL 83 - QG1 VAL 83 2.41 +/- 0.27 99.965% * 98.5466% (0.36 5.38 87.08) = 100.000% kept HE22 GLN 30 - QG1 VAL 83 10.21 +/- 1.02 0.028% * 0.1763% (0.17 0.02 0.02) = 0.000% HN CYS 50 - QG1 VAL 83 13.92 +/- 0.55 0.003% * 0.7728% (0.75 0.02 0.02) = 0.000% HN TRP 49 - QG1 VAL 83 13.38 +/- 0.48 0.004% * 0.5044% (0.49 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 2326 (1.09, 0.60, 22.78 ppm): 5 chemical-shift based assignments, quality = 0.456, support = 0.797, residual support = 1.14: QG1 VAL 24 - QG1 VAL 83 2.37 +/- 0.72 89.575% * 31.6193% (0.46 1.00 0.74 1.14) = 85.107% kept QG2 VAL 24 - QG1 VAL 83 3.59 +/- 0.53 10.418% * 47.5642% (0.46 1.00 1.12 1.14) = 14.890% kept T QG1 VAL 107 - QG1 VAL 83 14.73 +/- 0.69 0.005% * 14.0646% (0.75 10.00 0.02 0.02) = 0.002% T HG LEU 63 - QG1 VAL 83 18.08 +/- 0.65 0.001% * 6.0853% (0.33 10.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - QG1 VAL 83 22.41 +/- 0.52 0.000% * 0.6666% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 3 structures by 0.10 A, kept. Peak 2327 (10.23, 0.60, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2328 (2.36, 4.18, 60.49 ppm): 6 chemical-shift based assignments, quality = 0.393, support = 0.02, residual support = 0.02: QG GLU- 79 - HA ILE 19 10.06 +/- 0.45 85.158% * 3.1869% (0.15 1.00 0.02 0.02) = 46.327% kept T HG3 GLU- 25 - HA ILE 19 16.57 +/- 0.26 4.375% * 27.9530% (0.14 10.00 0.02 0.02) = 20.876% kept HB3 PHE 97 - HA ILE 19 16.42 +/- 0.76 4.854% * 19.0666% (0.92 1.00 0.02 0.02) = 15.800% kept HB2 PRO 58 - HA ILE 19 17.19 +/- 0.82 3.799% * 19.0666% (0.92 1.00 0.02 0.02) = 12.365% kept HB2 GLU- 100 - HA ILE 19 20.56 +/- 0.68 1.217% * 14.1878% (0.69 1.00 0.02 0.02) = 2.947% kept HB2 GLN 116 - HA ILE 19 23.18 +/- 0.60 0.597% * 16.5389% (0.80 1.00 0.02 0.02) = 1.685% kept Distance limit 3.67 A violated in 20 structures by 6.12 A, eliminated. Peak unassigned. Peak 2330 (8.72, 4.18, 60.49 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 5.05, residual support = 25.5: O HN ALA 20 - HA ILE 19 2.19 +/- 0.01 99.998% * 99.7481% (0.73 5.05 25.54) = 100.000% kept HN PHE 45 - HA ILE 19 13.33 +/- 0.36 0.002% * 0.1679% (0.31 0.02 0.02) = 0.000% HN ALA 110 - HA ILE 19 20.17 +/- 0.64 0.000% * 0.0840% (0.15 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 2331 (8.93, 4.18, 60.49 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 6.6, residual support = 171.4: O HN ILE 19 - HA ILE 19 2.90 +/- 0.02 99.444% * 99.6261% (0.98 6.60 171.42) = 99.999% kept HN LEU 73 - HA ILE 19 7.05 +/- 0.25 0.493% * 0.1869% (0.61 0.02 4.23) = 0.001% HN VAL 42 - HA ILE 19 9.92 +/- 0.35 0.063% * 0.1869% (0.61 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2332 (5.57, 2.00, 37.78 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 2.0, residual support = 4.23: HA LEU 73 - HB ILE 19 3.05 +/- 0.23 100.000% *100.0000% (0.95 2.00 4.23) = 100.000% kept Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 2333 (8.94, 2.00, 37.78 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 5.81, residual support = 171.4: O HN ILE 19 - HB ILE 19 2.24 +/- 0.11 99.216% * 98.8383% (0.65 5.81 171.42) = 99.996% kept HN LEU 73 - HB ILE 19 5.17 +/- 0.32 0.716% * 0.5077% (0.97 0.02 4.23) = 0.004% HN VAL 42 - HB ILE 19 7.58 +/- 0.46 0.068% * 0.5077% (0.97 0.02 0.02) = 0.000% HN LYS+ 106 - HB ILE 19 18.90 +/- 0.50 0.000% * 0.1463% (0.28 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2334 (1.27, 0.69, 58.05 ppm): 9 chemical-shift based assignments, quality = 0.278, support = 4.89, residual support = 171.4: O HG13 ILE 19 - QG2 ILE 19 2.97 +/- 0.06 98.174% * 93.0199% (0.28 4.89 171.42) = 99.980% kept QB ALA 34 - QG2 ILE 19 6.97 +/- 0.92 0.871% * 1.3550% (0.99 0.02 0.02) = 0.013% QG2 THR 23 - QG2 ILE 19 7.65 +/- 0.43 0.374% * 1.0448% (0.76 0.02 0.02) = 0.004% QG2 THR 39 - QG2 ILE 19 9.68 +/- 1.17 0.107% * 0.8292% (0.61 0.02 0.02) = 0.001% HG2 LYS+ 74 - QG2 ILE 19 7.51 +/- 0.35 0.390% * 0.1850% (0.14 0.02 8.34) = 0.001% HG3 LYS+ 38 - QG2 ILE 19 13.73 +/- 2.98 0.043% * 1.1859% (0.87 0.02 0.02) = 0.001% QG2 ILE 56 - QG2 ILE 19 11.75 +/- 0.63 0.027% * 1.3400% (0.98 0.02 0.02) = 0.000% QB ALA 91 - QG2 ILE 19 14.60 +/- 0.47 0.007% * 0.8292% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 99 - QG2 ILE 19 14.57 +/- 1.02 0.008% * 0.2109% (0.15 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 2335 (1.43, 0.69, 58.05 ppm): 12 chemical-shift based assignments, quality = 0.946, support = 5.44, residual support = 171.4: O HG12 ILE 19 - QG2 ILE 19 3.01 +/- 0.07 89.374% * 96.7614% (0.95 1.00 5.44 171.42) = 99.977% kept HG LEU 73 - QG2 ILE 19 4.87 +/- 0.73 7.942% * 0.1978% (0.53 1.00 0.02 4.23) = 0.018% HB3 LYS+ 74 - QG2 ILE 19 5.57 +/- 0.32 2.390% * 0.1411% (0.38 1.00 0.02 8.34) = 0.004% HG LEU 80 - QG2 ILE 19 9.82 +/- 0.89 0.086% * 0.3726% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 61 - QG2 ILE 19 10.15 +/- 0.66 0.066% * 0.3685% (0.98 1.00 0.02 0.02) = 0.000% T QB LEU 98 - QG2 ILE 19 11.64 +/- 0.70 0.028% * 0.6583% (0.18 10.00 0.02 0.02) = 0.000% HB3 LEU 67 - QG2 ILE 19 11.32 +/- 0.93 0.036% * 0.3371% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QG2 ILE 19 10.34 +/- 0.63 0.057% * 0.2128% (0.57 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QG2 ILE 19 13.66 +/- 0.50 0.010% * 0.2730% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 110 - QG2 ILE 19 15.06 +/- 0.68 0.006% * 0.3685% (0.98 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QG2 ILE 19 17.95 +/- 0.91 0.002% * 0.1545% (0.41 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QG2 ILE 19 19.42 +/- 2.00 0.002% * 0.1545% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.02 A, kept. Peak 2336 (2.01, 0.69, 58.05 ppm): 9 chemical-shift based assignments, quality = 0.794, support = 4.86, residual support = 169.6: O HB ILE 19 - QG2 ILE 19 2.13 +/- 0.00 91.539% * 86.3713% (0.80 4.89 171.42) = 98.847% kept HG3 GLN 30 - QG2 ILE 19 3.63 +/- 0.67 8.345% * 11.0406% (0.22 2.25 13.89) = 1.152% kept HB2 GLN 17 - QG2 ILE 19 7.11 +/- 0.21 0.067% * 0.4069% (0.92 0.02 0.02) = 0.000% QB GLU- 15 - QG2 ILE 19 7.99 +/- 0.49 0.035% * 0.4069% (0.92 0.02 0.02) = 0.000% HB3 GLU- 25 - QG2 ILE 19 9.84 +/- 0.41 0.010% * 0.4398% (1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG2 ILE 19 13.02 +/- 1.35 0.002% * 0.2496% (0.57 0.02 0.02) = 0.000% HG2 PRO 68 - QG2 ILE 19 13.90 +/- 0.41 0.001% * 0.3201% (0.73 0.02 0.02) = 0.000% QB GLU- 114 - QG2 ILE 19 17.78 +/- 0.92 0.000% * 0.3824% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 111 - QG2 ILE 19 20.76 +/- 0.98 0.000% * 0.3824% (0.87 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.00 A, kept. Peak 2337 (2.75, 0.69, 58.05 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 2.13, residual support = 13.9: HG2 GLN 30 - QG2 ILE 19 3.37 +/- 0.52 99.663% * 96.5713% (0.65 2.13 13.89) = 99.998% kept HB3 ASN 28 - QG2 ILE 19 9.53 +/- 0.28 0.275% * 0.5750% (0.41 0.02 0.02) = 0.002% HB3 HIS 122 - QG2 ILE 19 15.42 +/- 0.62 0.016% * 1.2132% (0.87 0.02 0.02) = 0.000% QE LYS+ 121 - QG2 ILE 19 17.48 +/- 1.99 0.011% * 1.3955% (1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - QG2 ILE 19 13.30 +/- 0.47 0.035% * 0.2449% (0.18 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.04 A, kept. Peak 2338 (4.18, 0.69, 58.05 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.75, residual support = 171.4: O HA ILE 19 - QG2 ILE 19 2.66 +/- 0.12 99.942% * 99.1431% (0.92 5.75 171.42) = 100.000% kept HA GLU- 25 - QG2 ILE 19 9.48 +/- 0.21 0.052% * 0.3736% (1.00 0.02 0.02) = 0.000% HA CYS 53 - QG2 ILE 19 15.25 +/- 0.67 0.003% * 0.2566% (0.69 0.02 0.02) = 0.000% HA SER 82 - QG2 ILE 19 15.53 +/- 0.57 0.003% * 0.2266% (0.61 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 2339 (8.73, 0.69, 58.05 ppm): 3 chemical-shift based assignments, quality = 0.309, support = 3.69, residual support = 25.5: HN ALA 20 - QG2 ILE 19 2.99 +/- 0.20 99.951% * 97.9136% (0.31 3.69 25.54) = 99.999% kept HN PHE 45 - QG2 ILE 19 11.06 +/- 0.56 0.046% * 1.2491% (0.73 0.02 0.02) = 0.001% HN ALA 110 - QG2 ILE 19 17.27 +/- 0.76 0.003% * 0.8373% (0.49 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.02 A, kept. Peak 2340 (8.94, 0.69, 58.05 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 5.74, residual support = 171.3: HN ILE 19 - QG2 ILE 19 3.55 +/- 0.14 92.850% * 98.8250% (0.65 5.74 171.42) = 99.960% kept HN LEU 73 - QG2 ILE 19 5.64 +/- 0.56 6.360% * 0.5135% (0.97 0.02 4.23) = 0.036% HN VAL 42 - QG2 ILE 19 7.94 +/- 0.62 0.783% * 0.5135% (0.97 0.02 0.02) = 0.004% HN LYS+ 106 - QG2 ILE 19 17.16 +/- 0.68 0.007% * 0.1479% (0.28 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.02 A, kept. Peak 2341 (0.93, 1.25, 27.25 ppm): 8 chemical-shift based assignments, quality = 0.434, support = 0.0198, residual support = 0.0198: QD2 LEU 67 - HG13 ILE 19 10.60 +/- 2.40 12.154% * 39.2581% (0.69 0.02 0.02) = 47.735% kept QD1 LEU 40 - HG13 ILE 19 10.25 +/- 0.79 8.208% * 23.4959% (0.41 0.02 0.02) = 19.294% kept QD1 LEU 40 - HG LEU 71 7.60 +/- 0.85 52.464% * 3.3680% (0.06 0.02 0.02) = 17.678% kept QD2 LEU 67 - HG LEU 71 8.99 +/- 2.03 23.600% * 5.6275% (0.10 0.02 0.02) = 13.287% kept QG2 ILE 119 - HG13 ILE 19 15.39 +/- 0.65 0.721% * 15.8904% (0.28 0.02 0.02) = 1.147% kept QD1 ILE 103 - HG13 ILE 19 16.00 +/- 0.77 0.552% * 8.8183% (0.15 0.02 0.02) = 0.487% QD1 ILE 103 - HG LEU 71 13.82 +/- 0.62 1.488% * 1.2641% (0.02 0.02 0.02) = 0.188% QG2 ILE 119 - HG LEU 71 15.00 +/- 0.83 0.813% * 2.2778% (0.04 0.02 0.02) = 0.185% Distance limit 2.93 A violated in 20 structures by 3.60 A, eliminated. Peak unassigned. Peak 2342 (8.94, 1.25, 27.25 ppm): 8 chemical-shift based assignments, quality = 0.647, support = 5.81, residual support = 171.4: HN ILE 19 - HG13 ILE 19 3.34 +/- 0.31 93.297% * 98.6261% (0.65 5.81 171.42) = 99.987% kept HN LEU 73 - HG13 ILE 19 6.97 +/- 0.45 1.431% * 0.5066% (0.97 0.02 4.23) = 0.008% HN VAL 42 - HG13 ILE 19 8.74 +/- 0.72 0.386% * 0.5066% (0.97 0.02 0.02) = 0.002% HN VAL 42 - HG LEU 71 6.81 +/- 0.58 1.729% * 0.0726% (0.14 0.02 2.30) = 0.001% HN ILE 19 - HG LEU 71 7.05 +/- 1.23 2.174% * 0.0487% (0.09 0.02 0.02) = 0.001% HN LEU 73 - HG LEU 71 7.72 +/- 1.07 0.977% * 0.0726% (0.14 0.02 0.02) = 0.001% HN LYS+ 106 - HG13 ILE 19 20.37 +/- 0.67 0.002% * 0.1459% (0.28 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 71 18.60 +/- 0.54 0.004% * 0.0209% (0.04 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.03 A, kept. Peak 2343 (6.66, 0.69, 58.05 ppm): 3 chemical-shift based assignments, quality = 0.411, support = 2.13, residual support = 13.9: HE22 GLN 30 - QG2 ILE 19 2.73 +/- 0.48 99.912% * 97.3475% (0.41 2.13 13.89) = 99.999% kept QE PHE 45 - QG2 ILE 19 9.71 +/- 0.66 0.078% * 0.4390% (0.20 0.02 0.02) = 0.000% HD22 ASN 69 - QG2 ILE 19 13.45 +/- 1.03 0.010% * 2.2135% (1.00 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 2344 (7.18, 0.69, 58.05 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 1.5, residual support = 13.9: HE21 GLN 30 - QG2 ILE 19 2.63 +/- 0.62 99.640% * 96.5700% (1.00 1.50 13.89) = 99.996% kept HD1 TRP 27 - QG2 ILE 19 7.55 +/- 0.47 0.339% * 1.1194% (0.87 0.02 0.02) = 0.004% QD PHE 59 - QG2 ILE 19 12.34 +/- 0.48 0.019% * 1.1194% (0.87 0.02 0.02) = 0.000% HH2 TRP 49 - QG2 ILE 19 19.52 +/- 1.01 0.001% * 1.1912% (0.92 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.01 A, kept. Peak 2345 (6.61, 0.74, 12.33 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 2.17, residual support = 13.9: HE22 GLN 30 - QD1 ILE 19 4.09 +/- 0.25 99.930% * 93.7920% (0.25 2.17 13.89) = 99.999% kept HN VAL 83 - QD1 ILE 19 15.08 +/- 0.77 0.043% * 1.1838% (0.34 0.02 0.02) = 0.001% HN CYS 50 - QD1 ILE 19 18.03 +/- 0.44 0.014% * 2.7790% (0.80 0.02 0.02) = 0.000% HN TRP 49 - QD1 ILE 19 18.68 +/- 0.47 0.012% * 2.2451% (0.65 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.14 A, kept. Peak 2346 (8.98, 0.74, 12.33 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 0.02, residual support = 0.02: HN LYS+ 106 - QD1 ILE 19 18.41 +/- 0.46 100.000% *100.0000% (0.80 0.02 0.02) = 100.000% kept Distance limit 3.83 A violated in 20 structures by 14.58 A, eliminated. Peak unassigned. Peak 2347 (4.18, 1.14, 19.25 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 3.85, residual support = 25.5: HA ILE 19 - QB ALA 20 3.86 +/- 0.02 99.754% * 98.7252% (0.92 3.85 25.54) = 99.999% kept HA GLU- 25 - QB ALA 20 11.87 +/- 0.16 0.119% * 0.5558% (1.00 0.02 0.02) = 0.001% HA CYS 53 - QB ALA 20 12.60 +/- 0.75 0.089% * 0.3818% (0.69 0.02 0.02) = 0.000% HA SER 82 - QB ALA 20 14.43 +/- 0.65 0.038% * 0.3371% (0.61 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.10 A, kept. Peak 2348 (2.80, 1.14, 19.25 ppm): 5 chemical-shift based assignments, quality = 0.862, support = 0.0198, residual support = 7.18: QE LYS+ 74 - QB ALA 20 5.58 +/- 0.73 81.380% * 25.4326% (0.90 0.02 8.19) = 87.635% kept HB2 PHE 72 - QB ALA 20 7.82 +/- 0.30 12.192% * 16.0552% (0.57 0.02 0.02) = 8.288% kept QB CYS 50 - QB ALA 20 10.23 +/- 0.92 2.871% * 26.1780% (0.92 0.02 0.02) = 3.182% kept HB3 ASP- 78 - QB ALA 20 9.72 +/- 0.68 3.403% * 4.9664% (0.18 0.02 0.02) = 0.716% HB3 ASN 69 - QB ALA 20 16.27 +/- 0.33 0.154% * 27.3678% (0.97 0.02 0.02) = 0.179% Distance limit 3.51 A violated in 20 structures by 1.90 A, eliminated. Peak unassigned. Peak 2349 (7.35, 1.14, 19.25 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 2.11, residual support = 5.24: HD2 HIS 22 - QB ALA 20 2.90 +/- 0.39 98.716% * 96.4513% (0.92 2.11 5.24) = 99.993% kept HN THR 23 - QB ALA 20 6.37 +/- 0.09 1.170% * 0.5213% (0.53 0.02 0.02) = 0.006% QE PHE 95 - QB ALA 20 10.06 +/- 0.61 0.077% * 0.4823% (0.49 0.02 0.02) = 0.000% HN LEU 67 - QB ALA 20 13.31 +/- 0.33 0.015% * 0.8887% (0.90 0.02 0.02) = 0.000% HD1 TRP 49 - QB ALA 20 14.21 +/- 1.17 0.011% * 0.9821% (0.99 0.02 0.02) = 0.000% HD21 ASN 35 - QB ALA 20 16.59 +/- 0.94 0.004% * 0.5213% (0.53 0.02 0.02) = 0.000% QD PHE 55 - QB ALA 20 15.25 +/- 0.74 0.006% * 0.1529% (0.15 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 2350 (7.93, 1.14, 19.25 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.66, residual support = 13.9: HN CYS 21 - QB ALA 20 3.52 +/- 0.03 99.922% * 99.0741% (0.95 3.66 13.89) = 100.000% kept HN LYS+ 33 - QB ALA 20 12.80 +/- 0.34 0.044% * 0.3474% (0.61 0.02 0.02) = 0.000% HN ILE 89 - QB ALA 20 15.08 +/- 0.58 0.017% * 0.1768% (0.31 0.02 0.02) = 0.000% HN ILE 119 - QB ALA 20 17.85 +/- 0.48 0.006% * 0.3014% (0.53 0.02 0.02) = 0.000% HN SER 37 - QB ALA 20 16.10 +/- 0.74 0.011% * 0.1003% (0.18 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2351 (8.73, 1.14, 19.25 ppm): 3 chemical-shift based assignments, quality = 0.309, support = 3.74, residual support = 15.2: O HN ALA 20 - QB ALA 20 2.04 +/- 0.06 99.993% * 97.9402% (0.31 3.74 15.24) = 100.000% kept HN PHE 45 - QB ALA 20 10.22 +/- 0.62 0.007% * 1.2332% (0.73 0.02 0.02) = 0.000% HN ALA 110 - QB ALA 20 15.93 +/- 0.70 0.000% * 0.8266% (0.49 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 2352 (1.84, 3.08, 28.30 ppm): 14 chemical-shift based assignments, quality = 0.508, support = 0.0192, residual support = 0.0192: HB VAL 41 - HB2 CYS 21 10.52 +/- 0.48 33.891% * 9.0526% (0.65 0.02 0.02) = 48.559% kept QB LYS+ 33 - HB2 CYS 21 10.40 +/- 0.67 37.163% * 4.7734% (0.34 0.02 0.02) = 28.077% kept QB LYS+ 81 - HB2 CYS 21 12.68 +/- 0.62 11.906% * 3.1155% (0.22 0.02 0.02) = 5.871% kept HG12 ILE 103 - HB2 CYS 21 15.97 +/- 0.88 2.900% * 11.2053% (0.80 0.02 0.02) = 5.143% kept QB LYS+ 66 - HB2 CYS 21 17.08 +/- 0.55 1.914% * 6.2738% (0.45 0.02 0.02) = 1.900% kept HB3 PRO 52 - HB2 CYS 21 19.60 +/- 1.03 0.866% * 13.7167% (0.98 0.02 0.02) = 1.879% kept QB LYS+ 106 - HB2 CYS 21 15.15 +/- 0.74 3.995% * 2.7693% (0.20 0.02 0.02) = 1.751% kept HB ILE 103 - HB2 CYS 21 18.51 +/- 0.80 1.179% * 7.3624% (0.53 0.02 0.02) = 1.374% kept HG2 ARG+ 54 - HB2 CYS 21 18.89 +/- 1.27 1.142% * 6.8115% (0.49 0.02 0.02) = 1.232% kept HB3 ASP- 105 - HB2 CYS 21 19.05 +/- 0.59 0.987% * 6.2738% (0.45 0.02 0.02) = 0.980% HG3 PRO 68 - HB2 CYS 21 20.06 +/- 0.58 0.727% * 7.9226% (0.57 0.02 0.02) = 0.911% HG2 PRO 93 - HB2 CYS 21 17.69 +/- 1.31 1.761% * 3.1155% (0.22 0.02 0.02) = 0.869% HB3 GLN 90 - HB2 CYS 21 18.50 +/- 1.03 1.255% * 3.8908% (0.28 0.02 0.02) = 0.773% HG LEU 123 - HB2 CYS 21 23.07 +/- 0.67 0.314% * 13.7167% (0.98 0.02 0.02) = 0.682% Distance limit 3.62 A violated in 20 structures by 5.23 A, eliminated. Peak unassigned. Peak 2353 (0.57, 3.08, 28.30 ppm): 9 chemical-shift based assignments, quality = 0.8, support = 1.5, residual support = 7.3: QD1 LEU 73 - HB2 CYS 21 3.49 +/- 0.33 81.858% * 94.3053% (0.80 1.50 7.31) = 99.862% kept QD2 LEU 80 - HB2 CYS 21 5.14 +/- 0.79 13.780% * 0.6456% (0.41 0.02 0.02) = 0.115% QD1 LEU 80 - HB2 CYS 21 6.42 +/- 0.85 3.390% * 0.3496% (0.22 0.02 0.02) = 0.015% QG2 VAL 41 - HB2 CYS 21 7.76 +/- 0.38 0.723% * 0.5894% (0.38 0.02 0.02) = 0.006% QD1 LEU 63 - HB2 CYS 21 12.02 +/- 0.51 0.058% * 1.2574% (0.80 0.02 0.02) = 0.001% QD2 LEU 98 - HB2 CYS 21 10.17 +/- 0.65 0.151% * 0.3496% (0.22 0.02 0.02) = 0.001% QD2 LEU 63 - HB2 CYS 21 13.53 +/- 0.63 0.027% * 1.4496% (0.92 0.02 0.02) = 0.001% QD2 LEU 115 - HB2 CYS 21 17.14 +/- 0.84 0.007% * 0.7040% (0.45 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 CYS 21 16.77 +/- 0.35 0.007% * 0.3496% (0.22 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.08 A, kept. Peak 2354 (4.60, 3.08, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 2.75, residual support = 28.9: O T HA CYS 21 - HB2 CYS 21 2.80 +/- 0.26 99.994% * 99.6850% (0.92 10.00 2.75 28.93) = 100.000% kept HA CYS 50 - HB2 CYS 21 16.95 +/- 1.43 0.003% * 0.0611% (0.57 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - HB2 CYS 21 19.01 +/- 0.88 0.001% * 0.1058% (0.98 1.00 0.02 0.02) = 0.000% HA TRP 49 - HB2 CYS 21 18.66 +/- 0.76 0.001% * 0.0825% (0.76 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HB2 CYS 21 20.13 +/- 0.86 0.001% * 0.0655% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 2355 (7.35, 3.08, 28.30 ppm): 7 chemical-shift based assignments, quality = 0.748, support = 2.93, residual support = 5.49: HD2 HIS 22 - HB2 CYS 21 5.10 +/- 0.33 30.783% * 72.9008% (0.92 3.52 6.65) = 55.866% kept HN THR 23 - HB2 CYS 21 4.41 +/- 0.12 68.905% * 25.7274% (0.53 2.18 4.03) = 44.132% kept QE PHE 95 - HB2 CYS 21 11.78 +/- 0.74 0.204% * 0.2186% (0.49 0.02 0.02) = 0.001% HD21 ASN 35 - HB2 CYS 21 14.64 +/- 1.25 0.060% * 0.2362% (0.53 0.02 0.02) = 0.000% HN LEU 67 - HB2 CYS 21 16.75 +/- 0.47 0.023% * 0.4027% (0.90 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 CYS 21 18.23 +/- 1.30 0.015% * 0.4450% (0.99 0.02 0.02) = 0.000% QD PHE 55 - HB2 CYS 21 19.73 +/- 0.86 0.009% * 0.0693% (0.15 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.15 A, kept. Peak 2356 (7.93, 3.08, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.4, residual support = 28.9: O HN CYS 21 - HB2 CYS 21 2.46 +/- 0.28 99.978% * 99.0039% (0.95 3.40 28.93) = 100.000% kept HN LYS+ 33 - HB2 CYS 21 11.22 +/- 0.66 0.018% * 0.3737% (0.61 0.02 0.02) = 0.000% HN ILE 89 - HB2 CYS 21 15.20 +/- 1.25 0.002% * 0.1902% (0.31 0.02 0.02) = 0.000% HN SER 37 - HB2 CYS 21 15.69 +/- 0.76 0.002% * 0.1079% (0.18 0.02 0.02) = 0.000% HN ILE 119 - HB2 CYS 21 21.00 +/- 0.53 0.000% * 0.3242% (0.53 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 2358 (1.84, 2.60, 28.30 ppm): 14 chemical-shift based assignments, quality = 0.33, support = 0.0192, residual support = 0.0192: HB VAL 41 - HB3 CYS 21 10.88 +/- 0.52 28.299% * 9.0526% (0.44 0.02 0.02) = 42.601% kept QB LYS+ 33 - HB3 CYS 21 10.04 +/- 0.67 46.379% * 4.7734% (0.23 0.02 0.02) = 36.815% kept QB LYS+ 81 - HB3 CYS 21 12.58 +/- 0.52 12.636% * 3.1155% (0.15 0.02 0.02) = 6.547% kept HG12 ILE 103 - HB3 CYS 21 16.50 +/- 0.85 2.407% * 11.2053% (0.55 0.02 0.02) = 4.485% kept QB LYS+ 66 - HB3 CYS 21 18.01 +/- 0.80 1.409% * 6.2738% (0.31 0.02 0.02) = 1.470% kept HB3 PRO 52 - HB3 CYS 21 20.83 +/- 0.75 0.581% * 13.7167% (0.67 0.02 0.02) = 1.325% kept QB LYS+ 106 - HB3 CYS 21 15.99 +/- 0.74 2.866% * 2.7693% (0.14 0.02 0.02) = 1.320% kept HB ILE 103 - HB3 CYS 21 19.05 +/- 0.80 1.009% * 7.3624% (0.36 0.02 0.02) = 1.236% kept HG2 ARG+ 54 - HB3 CYS 21 20.12 +/- 1.33 0.806% * 6.8115% (0.33 0.02 0.02) = 0.913% HG3 PRO 68 - HB3 CYS 21 20.74 +/- 0.74 0.605% * 7.9226% (0.39 0.02 0.02) = 0.797% HB3 ASP- 105 - HB3 CYS 21 19.99 +/- 0.68 0.734% * 6.2738% (0.31 0.02 0.02) = 0.766% HB3 GLN 90 - HB3 CYS 21 19.25 +/- 0.69 0.953% * 3.8908% (0.19 0.02 0.02) = 0.616% HG2 PRO 93 - HB3 CYS 21 18.93 +/- 1.02 1.074% * 3.1155% (0.15 0.02 0.02) = 0.556% HG LEU 123 - HB3 CYS 21 24.14 +/- 0.79 0.243% * 13.7167% (0.67 0.02 0.02) = 0.553% Distance limit 3.71 A violated in 20 structures by 5.15 A, eliminated. Peak unassigned. Peak 2359 (1.49, 2.60, 28.30 ppm): 8 chemical-shift based assignments, quality = 0.596, support = 2.0, residual support = 2.73: QG2 THR 26 - HB3 CYS 21 2.78 +/- 0.28 99.676% * 95.4718% (0.60 2.00 2.73) = 99.996% kept HB2 LYS+ 74 - HB3 CYS 21 7.48 +/- 0.49 0.317% * 1.0982% (0.69 0.02 10.43) = 0.004% HG2 LYS+ 65 - HB3 CYS 21 17.42 +/- 1.13 0.002% * 0.8813% (0.55 0.02 0.02) = 0.000% HB3 LEU 40 - HB3 CYS 21 16.40 +/- 0.87 0.003% * 0.6231% (0.39 0.02 0.02) = 0.000% QD LYS+ 66 - HB3 CYS 21 20.04 +/- 0.79 0.001% * 0.3754% (0.23 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB3 CYS 21 23.40 +/- 1.52 0.000% * 0.7992% (0.50 0.02 0.02) = 0.000% HG LEU 115 - HB3 CYS 21 22.39 +/- 1.05 0.000% * 0.3754% (0.23 0.02 0.02) = 0.000% QB ALA 120 - HB3 CYS 21 22.13 +/- 0.51 0.000% * 0.3754% (0.23 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 2360 (0.57, 2.60, 28.30 ppm): 9 chemical-shift based assignments, quality = 0.549, support = 1.5, residual support = 7.29: QD1 LEU 73 - HB3 CYS 21 3.74 +/- 0.30 73.497% * 94.3053% (0.55 1.50 7.31) = 99.781% kept QD2 LEU 80 - HB3 CYS 21 4.97 +/- 0.76 19.280% * 0.6456% (0.28 0.02 0.02) = 0.179% QD1 LEU 80 - HB3 CYS 21 6.11 +/- 0.88 6.230% * 0.3496% (0.15 0.02 0.02) = 0.031% QG2 VAL 41 - HB3 CYS 21 8.03 +/- 0.41 0.759% * 0.5894% (0.26 0.02 0.02) = 0.006% QD2 LEU 98 - HB3 CYS 21 10.51 +/- 0.65 0.158% * 0.3496% (0.15 0.02 0.02) = 0.001% QD1 LEU 63 - HB3 CYS 21 13.01 +/- 0.63 0.040% * 1.2574% (0.55 0.02 0.02) = 0.001% QD2 LEU 63 - HB3 CYS 21 14.47 +/- 0.64 0.022% * 1.4496% (0.63 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 CYS 21 18.23 +/- 0.83 0.005% * 0.7040% (0.31 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 CYS 21 17.33 +/- 0.51 0.007% * 0.3496% (0.15 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.12 A, kept. Peak 2361 (7.93, 2.60, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.65, support = 3.33, residual support = 28.9: O HN CYS 21 - HB3 CYS 21 3.39 +/- 0.25 99.869% * 98.9832% (0.65 3.33 28.93) = 100.000% kept HN LYS+ 33 - HB3 CYS 21 10.68 +/- 0.42 0.106% * 0.3815% (0.42 0.02 0.02) = 0.000% HN ILE 89 - HB3 CYS 21 15.61 +/- 0.73 0.011% * 0.1941% (0.21 0.02 0.02) = 0.000% HN SER 37 - HB3 CYS 21 15.44 +/- 0.66 0.012% * 0.1102% (0.12 0.02 0.02) = 0.000% HN ILE 119 - HB3 CYS 21 22.20 +/- 0.60 0.001% * 0.3309% (0.36 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2362 (7.74, 2.60, 28.30 ppm): 8 chemical-shift based assignments, quality = 0.525, support = 0.75, residual support = 1.5: HN TRP 27 - HB3 CYS 21 3.61 +/- 0.36 99.853% * 88.5651% (0.52 0.75 1.50) = 99.997% kept HD1 TRP 87 - HB3 CYS 21 13.40 +/- 1.13 0.056% * 2.8544% (0.63 0.02 0.02) = 0.002% HN THR 39 - HB3 CYS 21 16.04 +/- 0.69 0.017% * 2.9250% (0.65 0.02 0.02) = 0.001% HN GLU- 36 - HB3 CYS 21 14.67 +/- 0.49 0.028% * 1.7506% (0.39 0.02 0.02) = 0.001% HN ALA 61 - HB3 CYS 21 15.80 +/- 0.95 0.019% * 1.0547% (0.23 0.02 0.02) = 0.000% HN ALA 91 - HB3 CYS 21 17.37 +/- 0.91 0.010% * 1.2712% (0.28 0.02 0.02) = 0.000% HN LYS+ 102 - HB3 CYS 21 18.66 +/- 0.94 0.006% * 1.1605% (0.26 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 CYS 21 17.52 +/- 1.45 0.011% * 0.4185% (0.09 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.02 A, kept. Peak 2363 (7.35, 2.60, 28.30 ppm): 7 chemical-shift based assignments, quality = 0.453, support = 2.68, residual support = 4.91: HN THR 23 - HB3 CYS 21 3.52 +/- 0.57 87.893% * 20.9133% (0.36 1.95 4.03) = 66.295% kept HD2 HIS 22 - HB3 CYS 21 5.13 +/- 0.23 12.005% * 77.8389% (0.63 4.13 6.65) = 33.704% kept QE PHE 95 - HB3 CYS 21 13.01 +/- 0.64 0.054% * 0.1988% (0.33 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 CYS 21 14.22 +/- 1.21 0.032% * 0.2149% (0.36 0.02 0.02) = 0.000% HN LEU 67 - HB3 CYS 21 17.67 +/- 0.69 0.009% * 0.3663% (0.62 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 CYS 21 19.08 +/- 1.08 0.005% * 0.4048% (0.68 0.02 0.02) = 0.000% QD PHE 55 - HB3 CYS 21 20.91 +/- 0.84 0.003% * 0.0630% (0.11 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 2364 (4.60, 2.60, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.634, support = 2.53, residual support = 28.9: O T HA CYS 21 - HB3 CYS 21 2.37 +/- 0.09 99.999% * 99.6850% (0.63 10.00 2.53 28.93) = 100.000% kept HA LYS+ 102 - HB3 CYS 21 19.32 +/- 0.89 0.000% * 0.1058% (0.67 1.00 0.02 0.02) = 0.000% HA CYS 50 - HB3 CYS 21 18.10 +/- 1.18 0.001% * 0.0611% (0.39 1.00 0.02 0.02) = 0.000% HA TRP 49 - HB3 CYS 21 19.64 +/- 0.60 0.000% * 0.0825% (0.52 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HB3 CYS 21 21.30 +/- 0.53 0.000% * 0.0655% (0.42 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2365 (7.35, 3.50, 29.58 ppm): 7 chemical-shift based assignments, quality = 0.633, support = 3.36, residual support = 30.0: O HD2 HIS 22 - HB2 HIS 22 3.89 +/- 0.08 69.356% * 46.1054% (0.74 2.51 33.27) = 66.481% kept HN THR 23 - HB2 HIS 22 4.46 +/- 0.06 30.604% * 52.6811% (0.42 5.04 23.62) = 33.519% kept HD1 TRP 49 - HB2 HIS 22 16.22 +/- 1.56 0.018% * 0.3937% (0.79 0.02 0.02) = 0.000% QE PHE 95 - HB2 HIS 22 15.91 +/- 0.71 0.015% * 0.1933% (0.39 0.02 0.02) = 0.000% HN LEU 67 - HB2 HIS 22 22.54 +/- 0.39 0.002% * 0.3562% (0.72 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 HIS 22 20.91 +/- 1.19 0.003% * 0.2090% (0.42 0.02 0.02) = 0.000% QD PHE 55 - HB2 HIS 22 22.09 +/- 1.02 0.002% * 0.0613% (0.12 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 2366 (7.36, 3.24, 29.58 ppm): 6 chemical-shift based assignments, quality = 0.805, support = 3.59, residual support = 31.5: O HD2 HIS 22 - HB3 HIS 22 3.46 +/- 0.24 59.963% * 74.0385% (0.95 3.13 33.27) = 81.750% kept HN THR 23 - HB3 HIS 22 3.71 +/- 0.12 40.025% * 24.7618% (0.18 5.66 23.62) = 18.250% kept HD1 TRP 49 - HB3 HIS 22 17.81 +/- 1.52 0.004% * 0.4176% (0.84 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 HIS 22 19.77 +/- 1.20 0.002% * 0.4616% (0.92 0.02 0.02) = 0.000% QE PHE 95 - HB3 HIS 22 16.33 +/- 0.67 0.006% * 0.0771% (0.15 0.02 0.02) = 0.000% HN LEU 67 - HB3 HIS 22 22.05 +/- 0.39 0.001% * 0.2434% (0.49 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2367 (1.30, 3.24, 29.58 ppm): 5 chemical-shift based assignments, quality = 0.341, support = 3.33, residual support = 23.6: QG2 THR 23 - HB3 HIS 22 3.16 +/- 0.33 99.948% * 95.9958% (0.34 3.33 23.62) = 99.999% kept QG2 THR 77 - HB3 HIS 22 11.80 +/- 0.54 0.046% * 1.6741% (0.99 0.02 0.02) = 0.001% QB ALA 88 - HB3 HIS 22 16.99 +/- 0.69 0.005% * 1.2265% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 HIS 22 23.84 +/- 2.01 0.001% * 0.6339% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 HIS 22 25.87 +/- 0.56 0.000% * 0.4696% (0.28 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 2368 (7.03, 3.44, 70.99 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 3.2, residual support = 12.6: HN ALA 47 - HB THR 46 4.02 +/- 0.14 95.238% * 98.4503% (0.38 3.20 12.64) = 99.921% kept QD PHE 95 - HB THR 46 6.90 +/- 0.92 4.762% * 1.5497% (0.95 0.02 0.02) = 0.079% Distance limit 4.05 A violated in 0 structures by 0.04 A, kept. Peak 2369 (8.47, 3.44, 70.99 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.25, residual support = 34.5: O HN THR 46 - HB THR 46 2.99 +/- 0.30 99.308% * 97.9705% (0.87 3.25 34.52) = 99.996% kept HN MET 92 - HB THR 46 8.72 +/- 1.65 0.458% * 0.4775% (0.69 0.02 0.02) = 0.002% HN LYS+ 74 - HB THR 46 8.32 +/- 0.63 0.220% * 0.6814% (0.98 0.02 0.02) = 0.002% HN LYS+ 112 - HB THR 46 14.34 +/- 1.43 0.014% * 0.3658% (0.53 0.02 0.02) = 0.000% HN MET 11 - HB THR 46 30.38 +/- 2.71 0.000% * 0.5048% (0.73 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2370 (1.31, 3.50, 29.58 ppm): 8 chemical-shift based assignments, quality = 0.381, support = 0.0199, residual support = 0.0199: HB3 LEU 80 - HB2 HIS 22 8.24 +/- 0.75 79.911% * 4.0306% (0.20 1.00 0.02 0.02) = 55.626% kept QG2 THR 77 - HB2 HIS 22 10.87 +/- 0.58 15.743% * 12.9434% (0.64 1.00 0.02 0.02) = 35.191% kept QB ALA 88 - HB2 HIS 22 15.99 +/- 0.68 1.553% * 16.1643% (0.80 1.00 0.02 0.02) = 4.337% kept HB2 LEU 31 - HB2 HIS 22 15.42 +/- 0.43 2.094% * 6.0667% (0.30 1.00 0.02 0.02) = 2.194% kept T HB2 LEU 63 - HB2 HIS 22 19.89 +/- 0.73 0.435% * 28.3087% (0.14 10.00 0.02 0.02) = 2.129% kept HG2 LYS+ 38 - HB2 HIS 22 25.04 +/- 1.94 0.125% * 13.5016% (0.67 1.00 0.02 0.02) = 0.291% HG2 LYS+ 99 - HB2 HIS 22 26.66 +/- 0.55 0.077% * 11.7377% (0.58 1.00 0.02 0.02) = 0.156% HG2 LYS+ 111 - HB2 HIS 22 27.37 +/- 0.80 0.062% * 7.2470% (0.36 1.00 0.02 0.02) = 0.078% Distance limit 3.85 A violated in 20 structures by 4.08 A, eliminated. Peak unassigned. Peak 2372 (7.93, 4.63, 51.23 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 2.86, residual support = 13.9: O HN CYS 21 - HA ALA 20 2.21 +/- 0.01 99.997% * 98.8188% (0.95 2.86 13.89) = 100.000% kept HN LYS+ 33 - HA ALA 20 13.85 +/- 0.39 0.002% * 0.4432% (0.61 0.02 0.02) = 0.000% HN ILE 89 - HA ALA 20 16.97 +/- 0.63 0.001% * 0.2256% (0.31 0.02 0.02) = 0.000% HN ILE 119 - HA ALA 20 19.83 +/- 0.46 0.000% * 0.3845% (0.53 0.02 0.02) = 0.000% HN SER 37 - HA ALA 20 17.72 +/- 0.71 0.000% * 0.1280% (0.18 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 2373 (5.03, 4.63, 51.23 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 0.02, residual support = 0.02: HA ASP- 76 - HA ALA 20 8.08 +/- 0.36 100.000% *100.0000% (0.53 0.02 0.02) = 100.000% kept Distance limit 3.12 A violated in 20 structures by 4.95 A, eliminated. Peak unassigned. Peak 2374 (2.40, 4.68, 56.96 ppm): 5 chemical-shift based assignments, quality = 0.573, support = 0.02, residual support = 0.02: QG GLU- 79 - HA HIS 22 2.70 +/- 0.77 99.919% * 18.5628% (0.57 0.02 0.02) = 99.932% kept HB3 PHE 45 - HA HIS 22 11.17 +/- 0.67 0.069% * 13.7211% (0.42 0.02 0.02) = 0.051% QG GLN 32 - HA HIS 22 15.50 +/- 1.13 0.008% * 27.4474% (0.85 0.02 0.02) = 0.012% HB VAL 107 - HA HIS 22 19.64 +/- 0.55 0.003% * 26.5475% (0.82 0.02 0.02) = 0.004% QE LYS+ 112 - HA HIS 22 21.00 +/- 0.79 0.002% * 13.7211% (0.42 0.02 0.02) = 0.002% Distance limit 3.23 A violated in 1 structures by 0.14 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2375 (1.67, 4.68, 56.96 ppm): 12 chemical-shift based assignments, quality = 0.414, support = 0.0198, residual support = 0.0198: T HB2 LEU 73 - HA HIS 22 9.17 +/- 0.90 30.537% * 28.4146% (0.26 10.00 0.02 0.02) = 65.255% kept HB VAL 83 - HA HIS 22 8.30 +/- 1.08 51.280% * 8.1833% (0.76 1.00 0.02 0.02) = 31.559% kept HD2 LYS+ 74 - HA HIS 22 10.11 +/- 0.47 15.929% * 1.7898% (0.17 1.00 0.02 0.02) = 2.144% kept HG3 PRO 93 - HA HIS 22 17.88 +/- 1.30 0.487% * 8.5362% (0.79 1.00 0.02 0.02) = 0.312% QD LYS+ 65 - HA HIS 22 18.51 +/- 1.03 0.428% * 7.4210% (0.69 1.00 0.02 0.02) = 0.239% HB3 MET 92 - HA HIS 22 17.81 +/- 1.14 0.557% * 4.2014% (0.39 1.00 0.02 0.02) = 0.176% QD LYS+ 38 - HA HIS 22 22.07 +/- 2.51 0.197% * 9.4340% (0.87 1.00 0.02 0.02) = 0.140% QD LYS+ 102 - HA HIS 22 23.84 +/- 1.05 0.090% * 9.8627% (0.91 1.00 0.02 0.02) = 0.067% QD LYS+ 106 - HA HIS 22 19.32 +/- 1.51 0.369% * 1.5768% (0.15 1.00 0.02 0.02) = 0.044% HB2 LYS+ 121 - HA HIS 22 25.76 +/- 0.41 0.055% * 7.0200% (0.65 1.00 0.02 0.02) = 0.029% HB2 LEU 123 - HA HIS 22 28.68 +/- 0.63 0.029% * 8.1833% (0.76 1.00 0.02 0.02) = 0.018% HD2 LYS+ 111 - HA HIS 22 26.92 +/- 1.02 0.041% * 5.3768% (0.50 1.00 0.02 0.02) = 0.017% Distance limit 3.38 A violated in 20 structures by 3.93 A, eliminated. Peak unassigned. Peak 2376 (8.91, 4.68, 56.96 ppm): 2 chemical-shift based assignments, quality = 0.385, support = 0.0198, residual support = 0.0198: HN ILE 19 - HA HIS 22 10.77 +/- 0.21 98.166% * 67.5049% (0.39 0.02 0.02) = 99.109% kept HN LEU 40 - HA HIS 22 20.95 +/- 0.38 1.834% * 32.4951% (0.19 0.02 0.02) = 0.891% Distance limit 3.52 A violated in 20 structures by 7.25 A, eliminated. Peak unassigned. Peak 2377 (0.51, 4.68, 56.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2378 (9.20, 4.83, 58.62 ppm): 1 chemical-shift based assignment, quality = 0.641, support = 5.06, residual support = 25.3: O HN VAL 24 - HA THR 23 2.21 +/- 0.06 100.000% *100.0000% (0.64 5.06 25.32) = 100.000% kept Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 2379 (9.23, 4.81, 31.51 ppm): 1 chemical-shift based assignment, quality = 0.487, support = 5.39, residual support = 25.3: HN VAL 24 - HB THR 23 3.35 +/- 0.15 100.000% *100.0000% (0.49 5.39 25.32) = 100.000% kept Distance limit 3.37 A violated in 0 structures by 0.03 A, kept. Peak 2380 (7.35, 1.28, 21.81 ppm): 24 chemical-shift based assignments, quality = 0.727, support = 4.74, residual support = 19.4: HN THR 23 - QG2 THR 23 3.36 +/- 0.29 84.219% * 62.9546% (0.73 4.80 19.33) = 97.764% kept HD2 HIS 22 - QG2 THR 23 5.76 +/- 0.30 3.430% * 35.2284% (0.76 2.55 23.62) = 2.228% kept HD1 TRP 49 - QB ALA 91 6.72 +/- 2.61 10.350% * 0.0341% (0.09 0.02 0.02) = 0.007% HE3 TRP 27 - QG2 THR 23 8.30 +/- 0.47 0.399% * 0.0805% (0.22 0.02 2.16) = 0.001% HN LEU 67 - QG2 THR 39 9.00 +/- 1.27 0.334% * 0.0798% (0.22 0.02 0.02) = 0.000% HD21 ASN 35 - QG2 THR 39 9.01 +/- 1.94 0.719% * 0.0275% (0.08 0.02 0.02) = 0.000% QE PHE 95 - QB ALA 91 9.18 +/- 0.53 0.232% * 0.0261% (0.07 0.02 0.02) = 0.000% HD1 TRP 49 - QG2 THR 23 15.70 +/- 1.18 0.010% * 0.3243% (0.90 0.02 0.02) = 0.000% QE PHE 95 - QG2 THR 23 15.08 +/- 0.50 0.011% * 0.2484% (0.69 0.02 0.02) = 0.000% QD PHE 55 - QB ALA 91 10.89 +/- 2.02 0.149% * 0.0106% (0.03 0.02 0.02) = 0.000% QE PHE 95 - QG2 THR 39 13.42 +/- 1.06 0.028% * 0.0553% (0.15 0.02 0.02) = 0.000% HD21 ASN 35 - QG2 THR 23 15.98 +/- 1.07 0.009% * 0.1233% (0.34 0.02 0.02) = 0.000% HE3 TRP 27 - QG2 THR 39 12.83 +/- 1.30 0.039% * 0.0179% (0.05 0.02 0.02) = 0.000% HN LEU 67 - QG2 THR 23 20.66 +/- 0.47 0.002% * 0.3584% (0.99 0.02 0.02) = 0.000% HD2 HIS 22 - QG2 THR 39 16.59 +/- 1.49 0.007% * 0.0615% (0.17 0.02 0.02) = 0.000% HN THR 23 - QG2 THR 39 16.52 +/- 1.26 0.007% * 0.0585% (0.16 0.02 0.02) = 0.000% HD2 HIS 22 - QB ALA 91 15.27 +/- 1.16 0.011% * 0.0291% (0.08 0.02 0.02) = 0.000% HN THR 23 - QB ALA 91 15.24 +/- 0.56 0.011% * 0.0276% (0.08 0.02 0.02) = 0.000% HE3 TRP 27 - QB ALA 91 13.51 +/- 1.18 0.026% * 0.0085% (0.02 0.02 0.02) = 0.000% QD PHE 55 - QG2 THR 23 20.77 +/- 0.76 0.002% * 0.1005% (0.28 0.02 0.02) = 0.000% HN LEU 67 - QB ALA 91 20.57 +/- 0.49 0.002% * 0.0377% (0.10 0.02 0.02) = 0.000% QD PHE 55 - QG2 THR 39 19.53 +/- 0.64 0.003% * 0.0224% (0.06 0.02 0.02) = 0.000% HD1 TRP 49 - QG2 THR 39 26.07 +/- 1.36 0.000% * 0.0722% (0.20 0.02 0.02) = 0.000% HD21 ASN 35 - QB ALA 91 22.60 +/- 1.87 0.001% * 0.0130% (0.04 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 2381 (2.46, 3.81, 65.84 ppm): 5 chemical-shift based assignments, quality = 0.341, support = 1.84, residual support = 10.8: HB3 ASP- 86 - HA VAL 83 2.86 +/- 0.72 99.986% * 91.4930% (0.34 1.84 10.83) = 100.000% kept HG3 MET 96 - HA VAL 83 16.21 +/- 1.16 0.007% * 2.9234% (1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HA VAL 83 16.78 +/- 1.23 0.006% * 0.6508% (0.22 0.02 0.02) = 0.000% HG2 GLU- 36 - HA VAL 83 24.88 +/- 0.91 0.001% * 2.6986% (0.92 0.02 0.02) = 0.000% HB3 ASP- 62 - HA VAL 83 26.11 +/- 0.61 0.000% * 2.2341% (0.76 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 2382 (2.93, 3.81, 65.84 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 2.25, residual support = 10.8: T HB2 ASP- 86 - HA VAL 83 2.68 +/- 0.40 99.964% * 99.6258% (0.98 10.00 2.25 10.83) = 100.000% kept HB2 ASN 28 - HA VAL 83 12.71 +/- 0.94 0.011% * 0.0912% (0.90 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA VAL 83 11.61 +/- 0.41 0.024% * 0.0283% (0.28 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA VAL 83 20.07 +/- 1.16 0.001% * 0.0814% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HA VAL 83 21.06 +/- 1.04 0.001% * 0.0738% (0.73 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA VAL 83 25.19 +/- 0.84 0.000% * 0.0996% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.01 A, kept. Peak 2383 (6.61, 3.81, 65.84 ppm): 3 chemical-shift based assignments, quality = 0.566, support = 4.74, residual support = 87.1: O HN VAL 83 - HA VAL 83 2.81 +/- 0.01 99.994% * 98.9852% (0.57 4.74 87.08) = 100.000% kept HN CYS 50 - HA VAL 83 16.54 +/- 0.52 0.002% * 0.7117% (0.97 0.02 0.02) = 0.000% HN TRP 49 - HA VAL 83 15.60 +/- 0.44 0.003% * 0.3032% (0.41 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2384 (8.31, 3.81, 65.84 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 2.25, residual support = 10.8: HN ASP- 86 - HA VAL 83 3.25 +/- 0.12 99.975% * 97.0740% (0.95 2.25 10.83) = 100.000% kept HN GLN 30 - HA VAL 83 15.54 +/- 0.91 0.009% * 0.8941% (0.98 0.02 0.02) = 0.000% HN GLU- 29 - HA VAL 83 14.32 +/- 1.00 0.014% * 0.5164% (0.57 0.02 0.02) = 0.000% HN LYS+ 99 - HA VAL 83 22.63 +/- 0.99 0.001% * 0.4090% (0.45 0.02 0.02) = 0.000% HE1 HIS 122 - HA VAL 83 25.21 +/- 2.02 0.001% * 0.4799% (0.53 0.02 0.02) = 0.000% HN GLU- 14 - HA VAL 83 28.00 +/- 2.25 0.000% * 0.6266% (0.69 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 2385 (7.74, 3.81, 65.84 ppm): 8 chemical-shift based assignments, quality = 0.726, support = 4.22, residual support = 14.0: HD1 TRP 87 - HA VAL 83 4.02 +/- 0.05 96.326% * 97.6152% (0.73 4.22 14.02) = 99.992% kept HE3 TRP 87 - HA VAL 83 7.10 +/- 0.31 3.275% * 0.1773% (0.28 0.02 14.02) = 0.006% HN TRP 27 - HA VAL 83 11.39 +/- 1.03 0.219% * 0.6032% (0.95 0.02 0.02) = 0.001% HN ALA 91 - HA VAL 83 11.62 +/- 0.38 0.168% * 0.4125% (0.65 0.02 0.02) = 0.001% HN ALA 61 - HA VAL 83 22.26 +/- 0.57 0.003% * 0.3610% (0.57 0.02 0.02) = 0.000% HN THR 39 - HA VAL 83 24.51 +/- 0.70 0.002% * 0.4873% (0.76 0.02 0.02) = 0.000% HN GLU- 36 - HA VAL 83 22.79 +/- 0.68 0.003% * 0.2175% (0.34 0.02 0.02) = 0.000% HN LYS+ 102 - HA VAL 83 22.85 +/- 1.34 0.003% * 0.1262% (0.20 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.35 A, kept. Peak 2386 (0.57, 3.77, 66.14 ppm): 9 chemical-shift based assignments, quality = 0.403, support = 1.96, residual support = 9.17: QD2 LEU 80 - HA VAL 24 3.12 +/- 0.31 86.332% * 68.7123% (0.41 1.99 9.17) = 95.663% kept QD1 LEU 80 - HA VAL 24 4.69 +/- 0.50 10.635% * 24.9196% (0.22 1.33 9.17) = 4.274% kept QD1 LEU 73 - HA VAL 24 5.67 +/- 0.34 2.827% * 1.3442% (0.80 0.02 0.02) = 0.061% QG2 VAL 41 - HA VAL 24 9.32 +/- 0.42 0.134% * 0.6300% (0.38 0.02 0.02) = 0.001% QD2 LEU 98 - HA VAL 24 10.58 +/- 0.61 0.058% * 0.3737% (0.22 0.02 0.02) = 0.000% QD1 LEU 63 - HA VAL 24 15.04 +/- 0.43 0.007% * 1.3442% (0.80 0.02 0.02) = 0.000% QD2 LEU 63 - HA VAL 24 16.68 +/- 0.65 0.004% * 1.5496% (0.92 0.02 0.02) = 0.000% QD2 LEU 115 - HA VAL 24 20.23 +/- 0.69 0.001% * 0.7526% (0.45 0.02 0.02) = 0.000% QD1 LEU 104 - HA VAL 24 18.39 +/- 0.43 0.002% * 0.3737% (0.22 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.14 A, kept. Peak 2387 (2.11, 3.77, 66.14 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 65.6: O T HB VAL 24 - HA VAL 24 2.71 +/- 0.31 99.966% * 98.9275% (1.00 10.00 3.97 65.59) = 100.000% kept QB GLN 32 - HA VAL 24 10.77 +/- 0.36 0.032% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% T HB2 PRO 68 - HA VAL 24 23.39 +/- 0.78 0.000% * 0.8581% (0.87 10.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA VAL 24 20.56 +/- 0.62 0.001% * 0.0858% (0.87 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA VAL 24 21.18 +/- 1.68 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA VAL 24 23.91 +/- 0.63 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2388 (2.99, 3.77, 66.14 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 3.0, residual support = 22.0: T HB3 TRP 27 - HA VAL 24 3.59 +/- 0.05 99.956% * 99.7179% (1.00 10.00 3.00 22.00) = 100.000% kept QE LYS+ 106 - HA VAL 24 16.33 +/- 2.23 0.017% * 0.0647% (0.65 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HA VAL 24 18.10 +/- 0.51 0.006% * 0.0991% (0.99 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA VAL 24 16.58 +/- 0.86 0.011% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HA VAL 24 19.13 +/- 0.36 0.004% * 0.0486% (0.49 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HA VAL 24 19.19 +/- 1.31 0.005% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.19 A, kept. Peak 2389 (9.22, 3.77, 66.14 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.34, residual support = 65.6: O HN VAL 24 - HA VAL 24 2.77 +/- 0.02 100.000% *100.0000% (0.97 4.34 65.59) = 100.000% kept Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 2390 (8.79, 3.77, 66.14 ppm): 3 chemical-shift based assignments, quality = 0.847, support = 5.53, residual support = 32.5: O HN GLU- 25 - HA VAL 24 3.56 +/- 0.03 68.687% * 65.6051% (0.92 5.63 37.08) = 80.869% kept HN ASN 28 - HA VAL 24 4.07 +/- 0.14 31.209% * 34.1559% (0.53 5.14 13.28) = 19.130% kept HN ASP- 44 - HA VAL 24 10.59 +/- 0.47 0.104% * 0.2390% (0.95 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 2391 (7.75, 3.77, 66.14 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 3.15, residual support = 22.0: HN TRP 27 - HA VAL 24 3.25 +/- 0.05 99.818% * 94.8456% (0.45 3.15 22.00) = 99.998% kept HD1 TRP 87 - HA VAL 24 10.29 +/- 1.55 0.158% * 1.3317% (0.99 0.02 0.02) = 0.002% HN GLU- 36 - HA VAL 24 15.62 +/- 0.28 0.008% * 1.1655% (0.87 0.02 0.02) = 0.000% HN THR 39 - HA VAL 24 17.84 +/- 0.49 0.004% * 1.3170% (0.98 0.02 0.02) = 0.000% HN LYS+ 102 - HA VAL 24 18.73 +/- 1.06 0.003% * 0.9230% (0.69 0.02 0.02) = 0.000% HN ALA 91 - HA VAL 24 16.31 +/- 1.32 0.007% * 0.2353% (0.18 0.02 0.02) = 0.000% HN ALA 61 - HA VAL 24 19.20 +/- 0.69 0.002% * 0.1818% (0.14 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2392 (1.11, 2.11, 32.16 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 3.33, residual support = 65.6: O T QG1 VAL 24 - HB VAL 24 2.10 +/- 0.01 99.988% * 98.9402% (0.98 10.00 3.33 65.59) = 100.000% kept HB3 LEU 31 - HB VAL 24 11.26 +/- 0.57 0.004% * 0.0571% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB VAL 24 10.98 +/- 0.35 0.005% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% T QG1 VAL 24 - HB2 PRO 68 21.61 +/- 0.95 0.000% * 0.5853% (0.58 10.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 PRO 68 14.77 +/- 0.95 0.001% * 0.0314% (0.31 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 PRO 68 15.88 +/- 0.43 0.001% * 0.0434% (0.43 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HB VAL 24 18.67 +/- 0.80 0.000% * 0.0733% (0.73 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 PRO 68 18.73 +/- 0.43 0.000% * 0.0338% (0.33 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB2 PRO 68 15.16 +/- 1.37 0.001% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 PRO 68 23.78 +/- 1.62 0.000% * 0.0597% (0.59 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB VAL 24 24.57 +/- 0.87 0.000% * 0.0531% (0.53 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB VAL 24 28.50 +/- 1.09 0.000% * 0.1009% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 2393 (1.07, 2.11, 32.16 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 3.46, residual support = 65.6: O QG2 VAL 24 - HB VAL 24 2.13 +/- 0.01 99.996% * 97.9930% (1.00 3.46 65.59) = 100.000% kept HG LEU 63 - HB2 PRO 68 12.60 +/- 0.78 0.003% * 0.3293% (0.58 0.02 0.02) = 0.000% HG LEU 63 - HB VAL 24 21.92 +/- 1.11 0.000% * 0.5566% (0.98 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 PRO 68 15.88 +/- 0.43 0.001% * 0.0748% (0.13 0.02 0.02) = 0.000% QG2 VAL 24 - HB2 PRO 68 21.23 +/- 0.60 0.000% * 0.3352% (0.59 0.02 0.02) = 0.000% QG1 VAL 107 - HB VAL 24 18.67 +/- 0.80 0.000% * 0.1264% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB2 PRO 68 24.25 +/- 1.16 0.000% * 0.2173% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB VAL 24 27.41 +/- 1.38 0.000% * 0.3674% (0.65 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 2394 (0.60, 2.11, 32.16 ppm): 14 chemical-shift based assignments, quality = 0.823, support = 1.68, residual support = 6.48: QD2 LEU 80 - HB VAL 24 3.02 +/- 0.47 53.016% * 60.9834% (0.80 1.99 9.17) = 66.495% kept QG1 VAL 83 - HB VAL 24 3.21 +/- 1.02 46.741% * 34.8520% (0.87 1.05 1.14) = 33.504% kept QD1 LEU 73 - HB VAL 24 7.77 +/- 0.57 0.163% * 0.3145% (0.41 0.02 0.02) = 0.001% QG2 ILE 89 - HB VAL 24 9.54 +/- 1.27 0.038% * 0.1907% (0.25 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 PRO 68 12.45 +/- 1.20 0.012% * 0.4367% (0.57 0.02 0.02) = 0.000% QD1 LEU 63 - HB2 PRO 68 11.49 +/- 0.41 0.017% * 0.1860% (0.24 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 PRO 68 13.98 +/- 0.54 0.006% * 0.1860% (0.24 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 PRO 68 15.52 +/- 0.83 0.003% * 0.3458% (0.45 0.02 0.02) = 0.000% QD1 LEU 63 - HB VAL 24 16.64 +/- 0.83 0.002% * 0.3145% (0.41 0.02 0.02) = 0.000% QD1 LEU 104 - HB VAL 24 19.91 +/- 0.63 0.001% * 0.7382% (0.97 0.02 0.02) = 0.000% QD2 LEU 115 - HB VAL 24 21.56 +/- 0.80 0.000% * 0.5846% (0.76 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 PRO 68 20.77 +/- 0.98 0.001% * 0.3623% (0.47 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 PRO 68 22.78 +/- 0.76 0.000% * 0.3925% (0.51 0.02 0.02) = 0.000% QG2 ILE 89 - HB2 PRO 68 23.23 +/- 0.68 0.000% * 0.1128% (0.15 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2395 (3.77, 2.11, 32.16 ppm): 6 chemical-shift based assignments, quality = 0.893, support = 3.95, residual support = 65.3: O T HA VAL 24 - HB VAL 24 2.71 +/- 0.31 87.710% * 96.2215% (0.90 10.00 3.97 65.59) = 99.560% kept O HD2 PRO 68 - HB2 PRO 68 3.85 +/- 0.09 12.279% * 3.0374% (0.10 1.00 5.47 36.25) = 0.440% HA LYS+ 38 - HB2 PRO 68 14.01 +/- 2.47 0.011% * 0.0569% (0.53 1.00 0.02 0.02) = 0.000% T HA VAL 24 - HB2 PRO 68 23.39 +/- 0.78 0.000% * 0.5692% (0.53 10.00 0.02 0.02) = 0.000% HA LYS+ 38 - HB VAL 24 20.51 +/- 0.99 0.001% * 0.0962% (0.90 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - HB VAL 24 25.38 +/- 1.35 0.000% * 0.0188% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2396 (2.10, 1.10, 23.10 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 3.33, residual support = 65.6: O T HB VAL 24 - QG1 VAL 24 2.10 +/- 0.01 99.992% * 98.6521% (0.92 10.00 3.33 65.59) = 100.000% kept QB GLN 32 - QG1 VAL 24 10.50 +/- 0.43 0.007% * 0.1031% (0.97 1.00 0.02 0.02) = 0.000% T HB2 PRO 68 - QG1 VAL 24 21.61 +/- 0.95 0.000% * 1.0592% (0.99 10.00 0.02 0.02) = 0.000% HG3 GLU- 100 - QG1 VAL 24 18.64 +/- 0.91 0.000% * 0.0691% (0.65 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - QG1 VAL 24 17.56 +/- 1.90 0.000% * 0.0330% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - QG1 VAL 24 18.39 +/- 1.40 0.000% * 0.0266% (0.25 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - QG1 VAL 24 20.93 +/- 1.44 0.000% * 0.0330% (0.31 1.00 0.02 0.02) = 0.000% HG2 MET 11 - QG1 VAL 24 24.22 +/- 3.11 0.000% * 0.0238% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 2397 (8.80, 2.11, 32.16 ppm): 8 chemical-shift based assignments, quality = 0.436, support = 5.91, residual support = 34.4: HN GLU- 25 - HB VAL 24 3.53 +/- 0.60 48.310% * 51.4373% (0.53 5.85 37.08) = 69.391% kept O HN ASN 69 - HB2 PRO 68 3.47 +/- 0.51 49.945% * 21.0237% (0.20 6.24 28.99) = 29.322% kept HN ASN 28 - HB VAL 24 5.91 +/- 0.13 1.717% * 26.8375% (0.92 1.74 13.28) = 1.287% kept HN ASP- 44 - HB VAL 24 12.39 +/- 0.88 0.024% * 0.1892% (0.57 0.02 0.02) = 0.000% HN ASP- 44 - HB2 PRO 68 17.11 +/- 0.67 0.003% * 0.1119% (0.33 0.02 0.02) = 0.000% HN ASN 28 - HB2 PRO 68 21.88 +/- 0.75 0.001% * 0.1825% (0.55 0.02 0.02) = 0.000% HN ASN 69 - HB VAL 24 24.16 +/- 0.79 0.000% * 0.1140% (0.34 0.02 0.02) = 0.000% HN GLU- 25 - HB2 PRO 68 25.51 +/- 0.92 0.000% * 0.1040% (0.31 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2398 (9.23, 2.11, 32.16 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 4.68, residual support = 65.6: O HN VAL 24 - HB VAL 24 2.32 +/- 0.27 100.000% * 99.7479% (0.38 4.68 65.59) = 100.000% kept HN VAL 24 - HB2 PRO 68 25.54 +/- 0.87 0.000% * 0.2521% (0.22 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 2399 (9.23, 1.10, 23.10 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 4.09, residual support = 65.6: HN VAL 24 - QG1 VAL 24 2.37 +/- 0.43 100.000% *100.0000% (0.73 4.09 65.59) = 100.000% kept Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 2400 (8.80, 2.20, 28.95 ppm): 4 chemical-shift based assignments, quality = 0.408, support = 6.03, residual support = 125.1: O HN GLU- 25 - HB2 GLU- 25 2.71 +/- 0.42 97.905% * 71.5632% (0.41 6.08 126.19) = 99.173% kept HN ASN 28 - HB2 GLU- 25 5.47 +/- 0.15 2.091% * 27.9232% (0.98 0.99 4.26) = 0.827% HN ASP- 44 - HB2 GLU- 25 15.85 +/- 0.54 0.003% * 0.2568% (0.45 0.02 0.02) = 0.000% HN ASN 69 - HB2 GLU- 25 24.42 +/- 0.56 0.000% * 0.2568% (0.45 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2401 (8.80, 2.01, 28.95 ppm): 4 chemical-shift based assignments, quality = 0.42, support = 5.88, residual support = 124.2: O HN GLU- 25 - HB3 GLU- 25 2.55 +/- 0.65 97.625% * 59.0834% (0.41 5.95 126.19) = 98.363% kept HN ASN 28 - HB3 GLU- 25 5.61 +/- 0.19 2.371% * 40.4830% (0.98 1.71 4.26) = 1.637% kept HN ASP- 44 - HB3 GLU- 25 16.04 +/- 0.44 0.004% * 0.2168% (0.45 0.02 0.02) = 0.000% HN ASN 69 - HB3 GLU- 25 24.89 +/- 0.64 0.000% * 0.2168% (0.45 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.01 A, kept. Peak 2402 (8.14, 2.01, 28.95 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 5.27, residual support = 27.6: HN THR 26 - HB3 GLU- 25 3.23 +/- 0.16 99.997% * 98.7486% (0.34 5.27 27.60) = 100.000% kept HN LEU 71 - HB3 GLU- 25 18.89 +/- 0.57 0.003% * 0.8392% (0.76 0.02 0.02) = 0.000% HN GLU- 114 - HB3 GLU- 25 31.62 +/- 0.57 0.000% * 0.4122% (0.38 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2403 (8.06, 4.18, 61.45 ppm): 10 chemical-shift based assignments, quality = 0.259, support = 2.0, residual support = 2.0: HN SER 85 - HA SER 82 3.43 +/- 0.07 98.744% * 88.7687% (0.26 2.00 2.00) = 99.983% kept HN GLN 32 - HA GLU- 25 9.02 +/- 0.21 0.307% * 3.4222% (1.00 0.02 0.02) = 0.012% HN LEU 80 - HA SER 82 7.67 +/- 0.27 0.835% * 0.3422% (0.10 0.02 0.21) = 0.003% HN ALA 34 - HA GLU- 25 12.60 +/- 0.36 0.042% * 1.4069% (0.41 0.02 0.02) = 0.001% HN LEU 80 - HA GLU- 25 12.36 +/- 0.59 0.049% * 1.0563% (0.31 0.02 0.02) = 0.001% HN SER 85 - HA GLU- 25 14.61 +/- 0.85 0.018% * 2.7403% (0.80 0.02 0.02) = 0.001% HN GLN 32 - HA SER 82 20.49 +/- 0.64 0.002% * 1.1086% (0.32 0.02 0.02) = 0.000% HN ALA 34 - HA SER 82 23.16 +/- 0.53 0.001% * 0.4558% (0.13 0.02 0.02) = 0.000% HN CYS 53 - HA SER 82 20.45 +/- 0.57 0.002% * 0.1710% (0.05 0.02 0.02) = 0.000% HN CYS 53 - HA GLU- 25 24.80 +/- 0.67 0.001% * 0.5280% (0.15 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2404 (8.80, 4.18, 61.45 ppm): 8 chemical-shift based assignments, quality = 0.534, support = 5.3, residual support = 99.9: O HN GLU- 25 - HA GLU- 25 2.76 +/- 0.02 81.214% * 45.3892% (0.41 5.95 126.19) = 78.452% kept HN ASN 28 - HA GLU- 25 3.53 +/- 0.09 18.748% * 54.0025% (0.98 2.97 4.26) = 21.548% kept HN GLU- 25 - HA SER 82 10.56 +/- 0.68 0.028% * 0.0495% (0.13 0.02 0.02) = 0.000% HN ASP- 44 - HA GLU- 25 14.81 +/- 0.49 0.003% * 0.1665% (0.45 0.02 0.02) = 0.000% HN ASN 28 - HA SER 82 14.29 +/- 0.59 0.004% * 0.1179% (0.32 0.02 0.02) = 0.000% HN ASP- 44 - HA SER 82 17.37 +/- 0.51 0.001% * 0.0539% (0.15 0.02 0.02) = 0.000% HN ASN 69 - HA GLU- 25 23.50 +/- 0.50 0.000% * 0.1665% (0.45 0.02 0.02) = 0.000% HN ASN 69 - HA SER 82 31.24 +/- 0.57 0.000% * 0.0539% (0.15 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 2405 (7.59, 4.18, 61.45 ppm): 14 chemical-shift based assignments, quality = 0.335, support = 3.26, residual support = 6.1: HN ALA 84 - HA SER 82 4.13 +/- 0.09 65.786% * 46.5314% (0.20 4.21 7.04) = 66.290% kept HD21 ASN 28 - HA GLU- 25 4.65 +/- 0.07 32.533% * 47.8333% (0.61 1.40 4.26) = 33.699% kept HZ2 TRP 87 - HA GLU- 25 11.35 +/- 2.61 0.468% * 0.4625% (0.41 0.02 0.02) = 0.005% HE21 GLN 32 - HA GLU- 25 10.67 +/- 1.72 0.419% * 0.2504% (0.22 0.02 0.02) = 0.002% HZ2 TRP 87 - HA SER 82 8.98 +/- 0.32 0.643% * 0.1498% (0.13 0.02 0.02) = 0.002% HN ALA 84 - HA GLU- 25 12.97 +/- 0.80 0.074% * 0.6823% (0.61 0.02 0.02) = 0.001% HD21 ASN 28 - HA SER 82 13.23 +/- 0.72 0.067% * 0.2210% (0.20 0.02 0.02) = 0.000% HN LEU 63 - HA GLU- 25 23.89 +/- 0.55 0.002% * 1.1149% (0.99 0.02 0.02) = 0.000% HN ILE 56 - HA GLU- 25 25.88 +/- 0.63 0.001% * 1.0641% (0.95 0.02 0.02) = 0.000% HN ILE 56 - HA SER 82 23.56 +/- 0.57 0.002% * 0.3447% (0.31 0.02 0.02) = 0.000% HN LYS+ 111 - HA GLU- 25 26.94 +/- 0.75 0.001% * 0.6823% (0.61 0.02 0.02) = 0.000% HN LEU 63 - HA SER 82 26.95 +/- 0.44 0.001% * 0.3612% (0.32 0.02 0.02) = 0.000% HN LYS+ 111 - HA SER 82 24.95 +/- 0.56 0.001% * 0.2210% (0.20 0.02 0.02) = 0.000% HE21 GLN 32 - HA SER 82 22.77 +/- 1.86 0.003% * 0.0811% (0.07 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.07 A, kept. Peak 2406 (2.92, 4.18, 61.45 ppm): 16 chemical-shift based assignments, quality = 0.991, support = 1.26, residual support = 4.26: HB2 ASN 28 - HA GLU- 25 2.97 +/- 0.14 98.214% * 91.7954% (0.99 1.26 4.26) = 99.993% kept HB2 ASP- 86 - HA SER 82 6.02 +/- 0.42 1.636% * 0.3467% (0.24 0.02 0.02) = 0.006% QE LYS+ 33 - HA GLU- 25 11.98 +/- 1.40 0.029% * 1.4706% (1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA GLU- 25 13.04 +/- 1.80 0.023% * 1.0702% (0.73 0.02 0.02) = 0.000% HB2 ASP- 78 - HA SER 82 11.15 +/- 0.44 0.037% * 0.2896% (0.20 0.02 0.02) = 0.000% HB2 ASN 35 - HA GLU- 25 13.67 +/- 0.84 0.011% * 0.5532% (0.38 0.02 0.02) = 0.000% HB2 ASN 28 - HA SER 82 15.00 +/- 0.58 0.006% * 0.4732% (0.32 0.02 0.02) = 0.000% HB2 ASP- 76 - HA SER 82 11.52 +/- 0.27 0.030% * 0.0945% (0.06 0.02 0.02) = 0.000% HB2 ASP- 76 - HA GLU- 25 14.31 +/- 0.55 0.009% * 0.2917% (0.20 0.02 0.02) = 0.000% HB2 ASP- 78 - HA GLU- 25 17.82 +/- 0.72 0.002% * 0.8939% (0.61 0.02 0.02) = 0.000% QE LYS+ 65 - HA GLU- 25 23.84 +/- 1.10 0.000% * 1.3606% (0.92 0.02 0.02) = 0.000% QE LYS+ 33 - HA SER 82 22.21 +/- 1.14 0.001% * 0.4764% (0.32 0.02 0.02) = 0.000% HB2 ASN 69 - HA GLU- 25 23.35 +/- 1.00 0.000% * 0.1995% (0.14 0.02 0.02) = 0.000% QE LYS+ 65 - HA SER 82 27.20 +/- 0.84 0.000% * 0.4407% (0.30 0.02 0.02) = 0.000% HB2 ASN 35 - HA SER 82 24.51 +/- 1.15 0.000% * 0.1792% (0.12 0.02 0.02) = 0.000% HB2 ASN 69 - HA SER 82 32.17 +/- 0.81 0.000% * 0.0646% (0.04 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2407 (1.36, 4.18, 61.45 ppm): 32 chemical-shift based assignments, quality = 0.291, support = 0.0196, residual support = 5.47: QB ALA 84 - HA SER 82 4.77 +/- 0.20 67.017% * 2.6264% (0.32 0.02 7.04) = 77.171% kept HB3 LEU 80 - HA SER 82 5.61 +/- 0.41 28.143% * 1.2898% (0.16 0.02 0.21) = 15.915% kept HB2 LEU 31 - HA GLU- 25 8.06 +/- 0.42 2.942% * 2.7903% (0.34 0.02 0.02) = 3.599% kept HB3 LEU 80 - HA GLU- 25 10.14 +/- 0.46 0.745% * 3.9817% (0.49 0.02 0.02) = 1.300% kept HB3 LEU 73 - HA GLU- 25 10.86 +/- 0.47 0.487% * 3.3630% (0.41 0.02 0.02) = 0.718% QB ALA 84 - HA GLU- 25 12.73 +/- 0.62 0.190% * 8.1077% (0.99 0.02 0.02) = 0.675% HG3 LYS+ 33 - HA GLU- 25 12.69 +/- 1.59 0.239% * 2.2744% (0.28 0.02 0.02) = 0.238% HG LEU 98 - HA GLU- 25 16.43 +/- 1.10 0.044% * 7.7381% (0.95 0.02 0.02) = 0.149% HB3 ASP- 44 - HA GLU- 25 18.14 +/- 0.63 0.022% * 5.9400% (0.73 0.02 0.02) = 0.058% HB VAL 42 - HA GLU- 25 17.80 +/- 0.65 0.025% * 2.7903% (0.34 0.02 0.02) = 0.031% HB3 PRO 93 - HA GLU- 25 22.73 +/- 1.17 0.006% * 8.1620% (1.00 0.02 0.02) = 0.021% HG3 LYS+ 106 - HA GLU- 25 21.93 +/- 1.28 0.007% * 5.2918% (0.65 0.02 0.02) = 0.017% HB3 LEU 73 - HA SER 82 16.93 +/- 0.83 0.034% * 1.0894% (0.13 0.02 0.02) = 0.016% HB2 LEU 63 - HA GLU- 25 22.15 +/- 0.64 0.007% * 4.9615% (0.61 0.02 0.02) = 0.014% HB3 PRO 93 - HA SER 82 20.07 +/- 0.63 0.012% * 2.6440% (0.32 0.02 0.02) = 0.014% HB3 ASP- 44 - HA SER 82 19.09 +/- 0.47 0.016% * 1.9242% (0.24 0.02 0.02) = 0.014% HG3 LYS+ 102 - HA GLU- 25 22.53 +/- 1.71 0.007% * 3.6674% (0.45 0.02 0.02) = 0.011% HB2 LEU 31 - HA SER 82 18.53 +/- 0.55 0.020% * 0.9039% (0.11 0.02 0.02) = 0.008% HG LEU 98 - HA SER 82 22.18 +/- 1.07 0.007% * 2.5067% (0.31 0.02 0.02) = 0.008% QB ALA 124 - HA GLU- 25 28.56 +/- 0.80 0.001% * 7.0957% (0.87 0.02 0.02) = 0.005% HG3 LYS+ 65 - HA GLU- 25 25.27 +/- 1.23 0.003% * 2.7903% (0.34 0.02 0.02) = 0.004% HG3 LYS+ 106 - HA SER 82 24.09 +/- 1.60 0.004% * 1.7142% (0.21 0.02 0.02) = 0.003% HB VAL 42 - HA SER 82 23.06 +/- 0.68 0.005% * 0.9039% (0.11 0.02 0.02) = 0.002% HB2 LEU 63 - HA SER 82 25.49 +/- 0.46 0.003% * 1.6072% (0.20 0.02 0.02) = 0.002% HG3 LYS+ 33 - HA SER 82 23.88 +/- 1.48 0.004% * 0.7368% (0.09 0.02 0.02) = 0.001% HB2 LYS+ 112 - HA GLU- 25 32.03 +/- 0.70 0.001% * 4.3037% (0.53 0.02 0.02) = 0.001% HG2 LYS+ 111 - HA GLU- 25 28.96 +/- 0.87 0.001% * 2.2744% (0.28 0.02 0.02) = 0.001% HG3 LYS+ 102 - HA SER 82 29.13 +/- 2.12 0.001% * 1.1880% (0.15 0.02 0.02) = 0.001% QB ALA 124 - HA SER 82 32.23 +/- 0.93 0.001% * 2.2986% (0.28 0.02 0.02) = 0.001% HG2 LYS+ 111 - HA SER 82 26.72 +/- 0.79 0.002% * 0.7368% (0.09 0.02 0.02) = 0.001% HB2 LYS+ 112 - HA SER 82 29.95 +/- 0.67 0.001% * 1.3942% (0.17 0.02 0.02) = 0.001% HG3 LYS+ 65 - HA SER 82 29.37 +/- 1.13 0.001% * 0.9039% (0.11 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 20 structures by 0.98 A, eliminated. Peak unassigned. Peak 2408 (1.04, 4.18, 61.45 ppm): 10 chemical-shift based assignments, quality = 0.68, support = 0.0198, residual support = 0.0198: QG2 VAL 108 - HA GLU- 25 18.49 +/- 1.37 27.076% * 22.9376% (0.92 0.02 0.02) = 49.709% kept QG2 VAL 108 - HA SER 82 17.49 +/- 1.30 37.537% * 7.4304% (0.30 0.02 0.02) = 22.324% kept HB2 LEU 104 - HA GLU- 25 22.80 +/- 0.71 7.558% * 19.8967% (0.80 0.02 0.02) = 12.037% kept QD1 ILE 119 - HA GLU- 25 22.72 +/- 0.57 7.783% * 12.0948% (0.49 0.02 0.02) = 7.534% kept HG LEU 63 - HA GLU- 25 23.57 +/- 0.83 6.417% * 5.5320% (0.22 0.02 0.02) = 2.841% kept QD1 ILE 119 - HA SER 82 24.31 +/- 0.50 5.215% * 3.9180% (0.16 0.02 0.02) = 1.635% kept HG3 LYS+ 112 - HA GLU- 25 30.85 +/- 1.21 1.288% * 15.0711% (0.61 0.02 0.02) = 1.554% kept HB2 LEU 104 - HA SER 82 27.84 +/- 0.98 2.325% * 6.4453% (0.26 0.02 0.02) = 1.199% kept HG3 LYS+ 112 - HA SER 82 28.80 +/- 0.86 1.936% * 4.8821% (0.20 0.02 0.02) = 0.757% HG LEU 63 - HA SER 82 26.90 +/- 0.70 2.866% * 1.7920% (0.07 0.02 0.02) = 0.411% Distance limit 3.83 A violated in 20 structures by 11.06 A, eliminated. Peak unassigned. Peak 2409 (2.22, 4.15, 66.74 ppm): 9 chemical-shift based assignments, quality = 0.237, support = 1.58, residual support = 6.33: HB2 GLU- 29 - HA THR 26 2.32 +/- 0.19 96.362% * 15.2310% (0.22 1.09 2.18) = 83.655% kept HB2 GLU- 25 - HA THR 26 4.20 +/- 0.44 3.632% * 78.9501% (0.31 4.07 27.60) = 16.345% kept HB3 ASP- 76 - HA THR 26 14.43 +/- 0.56 0.002% * 1.1264% (0.90 0.02 0.02) = 0.000% QG GLN 17 - HA THR 26 14.74 +/- 1.54 0.002% * 0.5163% (0.41 0.02 0.02) = 0.000% HB2 MET 96 - HA THR 26 16.15 +/- 0.74 0.001% * 1.1264% (0.90 0.02 0.02) = 0.000% HB VAL 70 - HA THR 26 18.39 +/- 0.56 0.000% * 0.6113% (0.49 0.02 0.02) = 0.000% HG2 GLU- 100 - HA THR 26 21.05 +/- 0.88 0.000% * 1.1881% (0.95 0.02 0.02) = 0.000% HB2 ASP- 105 - HA THR 26 24.52 +/- 0.55 0.000% * 0.8627% (0.69 0.02 0.02) = 0.000% HG3 MET 92 - HA THR 26 24.89 +/- 1.47 0.000% * 0.3876% (0.31 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 2410 (8.14, 4.15, 66.74 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 4.47, residual support = 35.2: O HN THR 26 - HA THR 26 2.82 +/- 0.01 99.995% * 98.5275% (0.34 4.47 35.21) = 100.000% kept HN LEU 71 - HA THR 26 14.98 +/- 0.43 0.004% * 0.9875% (0.76 0.02 0.02) = 0.000% HN GLU- 114 - HA THR 26 30.16 +/- 0.62 0.000% * 0.4850% (0.38 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2411 (8.32, 4.15, 66.74 ppm): 6 chemical-shift based assignments, quality = 0.385, support = 1.27, residual support = 3.08: HN GLU- 29 - HA THR 26 3.05 +/- 0.10 91.853% * 13.5085% (0.22 0.95 2.18) = 64.967% kept HN GLN 30 - HA THR 26 4.58 +/- 0.13 8.136% * 82.2332% (0.69 1.87 4.77) = 35.033% kept HN GLU- 14 - HA THR 26 16.19 +/- 2.17 0.006% * 1.2577% (0.98 0.02 0.02) = 0.000% HN ASP- 86 - HA THR 26 17.28 +/- 1.13 0.003% * 0.7782% (0.61 0.02 0.02) = 0.000% HN LYS+ 99 - HA THR 26 20.43 +/- 0.75 0.001% * 1.0717% (0.84 0.02 0.02) = 0.000% HE1 HIS 122 - HA THR 26 22.85 +/- 1.58 0.001% * 1.1507% (0.90 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2412 (7.36, 4.23, 69.37 ppm): 6 chemical-shift based assignments, quality = 0.382, support = 2.23, residual support = 14.1: HN THR 23 - HB THR 26 3.49 +/- 0.17 97.214% * 68.5622% (0.38 2.25 14.28) = 98.897% kept HD2 HIS 22 - HB THR 26 6.48 +/- 0.62 2.759% * 26.9181% (0.99 0.33 0.02) = 1.102% kept HD21 ASN 35 - HB THR 26 15.23 +/- 1.19 0.016% * 1.1154% (0.69 0.02 0.02) = 0.000% QE PHE 95 - HB THR 26 17.31 +/- 0.63 0.007% * 0.5539% (0.34 0.02 0.02) = 0.000% HD1 TRP 49 - HB THR 26 21.59 +/- 1.18 0.002% * 1.6095% (0.99 0.02 0.02) = 0.000% HN LEU 67 - HB THR 26 21.60 +/- 0.60 0.002% * 1.2410% (0.76 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.01 A, kept. Peak 2413 (7.74, 4.23, 69.37 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 4.4, residual support = 22.0: HN TRP 27 - HB THR 26 3.30 +/- 0.07 99.967% * 98.0620% (0.84 4.40 22.01) = 100.000% kept HD1 TRP 87 - HB THR 26 15.46 +/- 1.60 0.012% * 0.4628% (0.87 0.02 0.02) = 0.000% HN GLU- 36 - HB THR 26 15.54 +/- 0.38 0.009% * 0.2597% (0.49 0.02 0.02) = 0.000% HN THR 39 - HB THR 26 18.34 +/- 0.59 0.003% * 0.4785% (0.90 0.02 0.02) = 0.000% HN ALA 91 - HB THR 26 20.46 +/- 1.08 0.002% * 0.2597% (0.49 0.02 0.02) = 0.000% HN ALA 61 - HB THR 26 20.26 +/- 0.87 0.002% * 0.2193% (0.41 0.02 0.02) = 0.000% HE3 TRP 87 - HB THR 26 19.08 +/- 2.06 0.003% * 0.0934% (0.18 0.02 0.02) = 0.000% HN LYS+ 102 - HB THR 26 21.69 +/- 1.08 0.001% * 0.1647% (0.31 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2414 (8.13, 4.23, 69.37 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 4.16, residual support = 35.2: O HN THR 26 - HB THR 26 1.96 +/- 0.01 100.000% * 99.8152% (0.80 4.16 35.21) = 100.000% kept HN LEU 71 - HB THR 26 15.94 +/- 0.46 0.000% * 0.1848% (0.31 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2415 (4.62, 1.50, 23.02 ppm): 4 chemical-shift based assignments, quality = 0.188, support = 0.745, residual support = 2.69: HA CYS 21 - QG2 THR 26 2.58 +/- 0.26 99.377% * 23.7571% (0.18 0.75 2.73) = 98.190% kept HA ALA 20 - QG2 THR 26 6.11 +/- 0.25 0.587% * 74.0629% (0.87 0.47 0.02) = 1.809% kept HA LEU 71 - QG2 THR 26 9.97 +/- 0.46 0.034% * 0.5582% (0.15 0.02 0.02) = 0.001% HA LYS+ 102 - QG2 THR 26 17.73 +/- 0.86 0.001% * 1.6218% (0.45 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 2416 (2.07, 1.50, 23.02 ppm): 8 chemical-shift based assignments, quality = 0.874, support = 0.0198, residual support = 0.0198: HB2 GLU- 14 - QG2 THR 26 11.43 +/- 1.55 65.805% * 18.7520% (0.92 0.02 0.02) = 76.368% kept HG2 MET 11 - QG2 THR 26 17.42 +/- 3.05 6.684% * 19.2160% (0.95 0.02 0.02) = 7.949% kept HB2 PRO 93 - QG2 THR 26 16.59 +/- 1.13 7.628% * 12.3210% (0.61 0.02 0.02) = 5.817% kept HG3 PRO 52 - QG2 THR 26 19.77 +/- 1.26 2.993% * 17.6208% (0.87 0.02 0.02) = 3.264% kept HG2 PRO 58 - QG2 THR 26 19.93 +/- 0.65 2.627% * 17.6208% (0.87 0.02 0.02) = 2.865% kept HB2 PRO 68 - QG2 THR 26 16.76 +/- 1.05 7.655% * 3.1343% (0.15 0.02 0.02) = 1.485% kept HB VAL 108 - QG2 THR 26 18.52 +/- 0.91 4.181% * 5.0653% (0.25 0.02 0.02) = 1.311% kept HB2 ARG+ 54 - QG2 THR 26 20.37 +/- 0.90 2.427% * 6.2698% (0.31 0.02 0.02) = 0.942% Distance limit 3.34 A violated in 20 structures by 7.28 A, eliminated. Peak unassigned. Peak 2417 (2.73, 1.50, 23.02 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 0.75, residual support = 4.77: T HG2 GLN 30 - QG2 THR 26 3.33 +/- 0.15 98.933% * 99.5048% (0.99 10.00 0.75 4.77) = 99.997% kept HB3 ASN 28 - QG2 THR 26 7.15 +/- 0.13 1.061% * 0.2584% (0.97 1.00 0.02 0.16) = 0.003% QE LYS+ 121 - QG2 THR 26 20.05 +/- 1.84 0.003% * 0.1624% (0.61 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - QG2 THR 26 18.86 +/- 0.55 0.003% * 0.0744% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.06 A, kept. Peak 2419 (0.58, 2.99, 30.32 ppm): 7 chemical-shift based assignments, quality = 0.996, support = 4.39, residual support = 32.4: QD1 LEU 73 - HB3 TRP 27 2.77 +/- 0.38 94.179% * 74.6582% (1.00 4.44 32.92) = 98.244% kept QD2 LEU 80 - HB3 TRP 27 4.94 +/- 0.51 5.173% * 24.2849% (0.80 1.80 0.65) = 1.755% kept QG1 VAL 83 - HB3 TRP 27 6.85 +/- 0.59 0.625% * 0.0589% (0.18 0.02 0.02) = 0.001% QD1 LEU 63 - HB3 TRP 27 12.73 +/- 0.44 0.012% * 0.3363% (1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 TRP 27 14.25 +/- 0.70 0.006% * 0.1904% (0.57 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 TRP 27 16.26 +/- 0.43 0.003% * 0.1904% (0.57 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 TRP 27 18.24 +/- 0.71 0.001% * 0.2809% (0.84 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 2420 (3.78, 2.99, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 3.0, residual support = 22.0: T HA VAL 24 - HB3 TRP 27 3.59 +/- 0.05 99.851% * 98.5200% (0.76 10.00 3.00 22.00) = 100.000% kept T HA LYS+ 38 - HB3 TRP 27 15.97 +/- 0.43 0.013% * 1.2636% (0.98 10.00 0.02 0.02) = 0.000% T HA GLU- 100 - HB3 TRP 27 16.21 +/- 1.02 0.013% * 0.1989% (0.15 10.00 0.02 0.02) = 0.000% HA VAL 83 - HB3 TRP 27 11.11 +/- 0.74 0.123% * 0.0174% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.17 A, kept. Peak 2421 (3.77, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 3.0, residual support = 22.0: HA VAL 24 - HB2 TRP 27 2.11 +/- 0.05 99.999% * 99.1878% (0.97 3.00 22.00) = 100.000% kept HA LYS+ 38 - HB2 TRP 27 16.76 +/- 0.52 0.000% * 0.5487% (0.80 0.02 0.02) = 0.000% HA ALA 61 - HB2 TRP 27 17.53 +/- 0.71 0.000% * 0.0927% (0.14 0.02 0.02) = 0.000% HD2 PRO 68 - HB2 TRP 27 21.03 +/- 1.03 0.000% * 0.1709% (0.25 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 2422 (0.59, 3.56, 30.32 ppm): 7 chemical-shift based assignments, quality = 0.913, support = 3.92, residual support = 26.7: QD1 LEU 73 - HB2 TRP 27 4.11 +/- 0.35 53.604% * 75.1393% (0.90 4.55 32.92) = 80.834% kept QD2 LEU 80 - HB2 TRP 27 4.37 +/- 0.44 40.423% * 23.6048% (0.98 1.31 0.65) = 19.150% kept QG1 VAL 83 - HB2 TRP 27 6.07 +/- 0.67 5.912% * 0.1383% (0.38 0.02 0.02) = 0.016% QD1 LEU 63 - HB2 TRP 27 14.05 +/- 0.42 0.031% * 0.3306% (0.90 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 TRP 27 17.25 +/- 0.45 0.009% * 0.3079% (0.84 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 TRP 27 15.60 +/- 0.69 0.017% * 0.1138% (0.31 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 TRP 27 19.52 +/- 0.70 0.004% * 0.3654% (0.99 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.10 A, kept. Peak 2423 (0.01, 4.13, 56.27 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 3.27, residual support = 18.6: QD1 LEU 31 - HA ASN 28 3.12 +/- 0.19 100.000% *100.0000% (0.76 3.27 18.58) = 100.000% kept Distance limit 3.58 A violated in 0 structures by 0.01 A, kept. Peak 2424 (4.03, 2.16, 36.74 ppm): 8 chemical-shift based assignments, quality = 0.223, support = 4.03, residual support = 87.2: O T HA GLU- 29 - HG3 GLU- 29 3.23 +/- 0.31 99.854% * 97.0747% (0.22 10.00 4.03 87.17) = 99.998% kept T HA LYS+ 33 - HG3 GLU- 29 10.35 +/- 0.81 0.103% * 1.4873% (0.34 10.00 0.02 0.02) = 0.002% HB2 SER 37 - HG3 GLU- 29 14.94 +/- 1.60 0.013% * 0.4208% (0.97 1.00 0.02 0.02) = 0.000% HA VAL 70 - HG3 GLU- 29 17.53 +/- 0.50 0.005% * 0.2821% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 GLU- 29 15.60 +/- 0.67 0.010% * 0.0863% (0.20 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 GLU- 29 14.82 +/- 0.80 0.012% * 0.0673% (0.15 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HG3 GLU- 29 19.82 +/- 1.05 0.002% * 0.2995% (0.69 1.00 0.02 0.02) = 0.000% HA GLN 116 - HG3 GLU- 29 30.41 +/- 0.62 0.000% * 0.2821% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 2425 (7.19, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.66, residual support = 95.2: O HD1 TRP 27 - HB2 TRP 27 3.20 +/- 0.14 95.890% * 98.5335% (0.98 3.66 95.26) = 99.978% kept HE21 GLN 30 - HB2 TRP 27 6.24 +/- 1.40 4.104% * 0.5075% (0.92 0.02 0.02) = 0.022% QD PHE 59 - HB2 TRP 27 16.72 +/- 0.57 0.005% * 0.5389% (0.98 0.02 0.02) = 0.000% HH2 TRP 49 - HB2 TRP 27 21.04 +/- 1.56 0.001% * 0.4201% (0.76 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2426 (7.74, 3.56, 30.32 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 5.18, residual support = 95.3: O HN TRP 27 - HB2 TRP 27 2.03 +/- 0.01 99.993% * 98.1647% (0.76 5.18 95.26) = 100.000% kept HD1 TRP 87 - HB2 TRP 27 11.83 +/- 1.47 0.004% * 0.4581% (0.92 0.02 0.02) = 0.000% HN GLU- 36 - HB2 TRP 27 13.89 +/- 0.22 0.001% * 0.2810% (0.57 0.02 0.02) = 0.000% HN THR 39 - HB2 TRP 27 15.98 +/- 0.52 0.000% * 0.4695% (0.95 0.02 0.02) = 0.000% HN ALA 91 - HB2 TRP 27 17.32 +/- 1.26 0.000% * 0.2040% (0.41 0.02 0.02) = 0.000% HE3 TRP 87 - HB2 TRP 27 15.31 +/- 1.93 0.001% * 0.0672% (0.14 0.02 0.02) = 0.000% HN LYS+ 102 - HB2 TRP 27 17.55 +/- 1.05 0.000% * 0.1863% (0.38 0.02 0.02) = 0.000% HN ALA 61 - HB2 TRP 27 18.11 +/- 0.71 0.000% * 0.1693% (0.34 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2427 (8.81, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.59, residual support = 46.8: HN ASN 28 - HB2 TRP 27 3.03 +/- 0.07 92.589% * 99.5640% (0.92 5.59 46.83) = 99.995% kept HN GLU- 25 - HB2 TRP 27 4.64 +/- 0.06 7.319% * 0.0595% (0.15 0.02 0.02) = 0.005% HN ASP- 44 - HB2 TRP 27 9.70 +/- 0.47 0.091% * 0.0676% (0.18 0.02 0.02) = 0.000% HN ASN 69 - HB2 TRP 27 19.69 +/- 0.52 0.001% * 0.3089% (0.80 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 2428 (7.33, 2.99, 30.32 ppm): 7 chemical-shift based assignments, quality = 0.767, support = 3.93, residual support = 94.1: O HE3 TRP 27 - HB3 TRP 27 2.42 +/- 0.14 98.322% * 54.6912% (0.76 3.95 95.26) = 98.746% kept HN THR 23 - HB3 TRP 27 4.90 +/- 0.28 1.545% * 44.1937% (0.98 2.49 2.16) = 1.254% kept HD2 HIS 22 - HB3 TRP 27 7.41 +/- 0.34 0.126% * 0.0807% (0.22 0.02 0.02) = 0.000% QE PHE 95 - HB3 TRP 27 12.97 +/- 0.58 0.005% * 0.3592% (0.99 0.02 0.02) = 0.000% HN LEU 67 - HB3 TRP 27 17.91 +/- 0.49 0.001% * 0.2489% (0.69 0.02 0.02) = 0.000% QD PHE 55 - HB3 TRP 27 21.21 +/- 0.85 0.000% * 0.3027% (0.84 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 TRP 27 19.80 +/- 1.04 0.000% * 0.1236% (0.34 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 2429 (7.19, 2.99, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.978, support = 4.08, residual support = 95.0: O HD1 TRP 27 - HB3 TRP 27 3.88 +/- 0.07 67.344% * 98.6877% (0.98 4.09 95.26) = 99.777% kept HE21 GLN 30 - HB3 TRP 27 4.87 +/- 1.33 32.633% * 0.4541% (0.92 0.02 0.02) = 0.222% QD PHE 59 - HB3 TRP 27 15.31 +/- 0.59 0.019% * 0.4822% (0.98 0.02 0.02) = 0.000% HH2 TRP 49 - HB3 TRP 27 20.66 +/- 1.50 0.003% * 0.3760% (0.76 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.06 A, kept. Peak 2430 (7.74, 2.99, 30.32 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 5.44, residual support = 95.3: O HN TRP 27 - HB3 TRP 27 3.06 +/- 0.03 99.930% * 98.2510% (0.76 5.44 95.26) = 100.000% kept HD1 TRP 87 - HB3 TRP 27 12.31 +/- 1.33 0.030% * 0.4366% (0.92 0.02 0.02) = 0.000% HN GLU- 36 - HB3 TRP 27 13.47 +/- 0.28 0.014% * 0.2678% (0.57 0.02 0.02) = 0.000% HN THR 39 - HB3 TRP 27 15.00 +/- 0.60 0.007% * 0.4474% (0.95 0.02 0.02) = 0.000% HN ALA 91 - HB3 TRP 27 17.07 +/- 1.19 0.004% * 0.1944% (0.41 0.02 0.02) = 0.000% HN ALA 61 - HB3 TRP 27 16.46 +/- 0.71 0.004% * 0.1613% (0.34 0.02 0.02) = 0.000% HN LYS+ 102 - HB3 TRP 27 16.83 +/- 0.97 0.004% * 0.1775% (0.38 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 TRP 27 16.03 +/- 1.75 0.006% * 0.0640% (0.14 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 2431 (8.82, 2.99, 30.32 ppm): 2 chemical-shift based assignments, quality = 0.647, support = 6.07, residual support = 46.8: HN ASN 28 - HB3 TRP 27 4.17 +/- 0.05 99.985% * 99.4976% (0.65 6.07 46.83) = 100.000% kept HN ASN 69 - HB3 TRP 27 18.15 +/- 0.53 0.015% * 0.5024% (0.99 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 1 structures by 0.54 A, kept. Peak 2432 (7.88, 4.13, 56.27 ppm): 5 chemical-shift based assignments, quality = 0.223, support = 3.56, residual support = 18.6: HN LEU 31 - HA ASN 28 3.20 +/- 0.16 99.915% * 95.1104% (0.22 3.56 18.58) = 99.999% kept HN LYS+ 38 - HA ASN 28 12.13 +/- 0.34 0.034% * 2.3495% (0.98 0.02 0.02) = 0.001% HN SER 37 - HA ASN 28 11.44 +/- 0.28 0.049% * 0.4198% (0.18 0.02 0.02) = 0.000% HN ASP- 62 - HA ASN 28 21.81 +/- 0.65 0.001% * 0.6665% (0.28 0.02 0.02) = 0.000% HN ARG+ 54 - HA ASN 28 25.08 +/- 0.58 0.000% * 1.4539% (0.61 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2433 (8.34, 4.13, 56.27 ppm): 5 chemical-shift based assignments, quality = 0.175, support = 4.68, residual support = 8.2: HN GLN 30 - HA ASN 28 4.08 +/- 0.08 98.392% * 93.7397% (0.18 4.68 8.20) = 99.990% kept HN ASN 35 - HA ASN 28 8.22 +/- 0.35 1.541% * 0.5088% (0.22 0.02 0.02) = 0.009% HN LYS+ 99 - HA ASN 28 15.13 +/- 0.83 0.040% * 2.1096% (0.92 0.02 0.02) = 0.001% HN GLU- 14 - HA ASN 28 18.28 +/- 1.92 0.015% * 1.6595% (0.73 0.02 0.02) = 0.000% HE1 HIS 122 - HA ASN 28 19.42 +/- 2.42 0.011% * 1.9824% (0.87 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.24 A, kept. Peak 2434 (8.82, 2.93, 38.30 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 6.66, residual support = 95.9: O HN ASN 28 - HB2 ASN 28 2.27 +/- 0.13 99.991% * 99.3084% (0.65 6.66 95.92) = 100.000% kept HN ASN 28 - HB2 ASN 35 11.15 +/- 0.88 0.008% * 0.0927% (0.20 0.02 0.02) = 0.000% HN ASN 69 - HB2 ASN 35 16.00 +/- 1.23 0.001% * 0.1421% (0.31 0.02 0.02) = 0.000% HN ASN 69 - HB2 ASN 28 21.39 +/- 0.52 0.000% * 0.4568% (0.99 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 2435 (6.96, 2.73, 38.30 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.83, residual support = 95.9: O HD22 ASN 28 - HB3 ASN 28 3.57 +/- 0.08 99.990% * 99.8672% (0.98 3.83 95.92) = 100.000% kept QE PHE 72 - HB3 ASN 28 16.55 +/- 0.30 0.010% * 0.1328% (0.25 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.01 A, kept. Peak 2436 (7.62, 2.73, 38.30 ppm): 5 chemical-shift based assignments, quality = 0.865, support = 0.02, residual support = 95.7: O HD21 ASN 28 - HB3 ASN 28 4.09 +/- 0.24 99.767% * 29.3147% (0.87 0.02 95.92) = 99.753% kept HZ2 TRP 87 - HB3 ASN 28 12.73 +/- 2.19 0.192% * 33.1258% (0.98 0.02 0.02) = 0.217% QE PHE 60 - HB3 ASN 28 15.47 +/- 0.65 0.037% * 23.2140% (0.69 0.02 0.02) = 0.029% HN LEU 63 - HB3 ASN 28 22.94 +/- 0.57 0.003% * 8.4269% (0.25 0.02 0.02) = 0.001% HN ILE 56 - HB3 ASN 28 26.48 +/- 0.57 0.001% * 5.9185% (0.18 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 19 structures by 0.73 A, eliminated. Peak unassigned. Peak 2437 (8.31, 2.73, 38.30 ppm): 6 chemical-shift based assignments, quality = 0.499, support = 5.32, residual support = 27.8: HN GLU- 29 - HB3 ASN 28 3.71 +/- 0.14 90.307% * 46.5779% (0.45 5.59 30.10) = 89.265% kept HN GLN 30 - HB3 ASN 28 5.39 +/- 0.09 9.663% * 52.3508% (0.92 3.05 8.20) = 10.735% kept HN ASP- 86 - HB3 ASN 28 16.84 +/- 1.07 0.012% * 0.3225% (0.87 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 ASN 28 17.21 +/- 0.93 0.010% * 0.2105% (0.57 0.02 0.02) = 0.000% HN GLU- 14 - HB3 ASN 28 19.48 +/- 2.01 0.006% * 0.2977% (0.80 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 ASN 28 21.93 +/- 2.51 0.003% * 0.2405% (0.65 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.02 A, kept. Peak 2438 (8.81, 2.73, 38.30 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 6.45, residual support = 95.9: O HN ASN 28 - HB3 ASN 28 3.50 +/- 0.02 98.417% * 99.6221% (0.92 6.45 95.92) = 99.999% kept HN GLU- 25 - HB3 ASN 28 6.99 +/- 0.14 1.562% * 0.0516% (0.15 0.02 4.26) = 0.001% HN ASP- 44 - HB3 ASN 28 14.58 +/- 0.54 0.019% * 0.0586% (0.18 0.02 0.02) = 0.000% HN ASN 69 - HB3 ASN 28 21.04 +/- 0.55 0.002% * 0.2678% (0.80 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.10 A, kept. Peak 2439 (8.33, 2.93, 38.30 ppm): 10 chemical-shift based assignments, quality = 0.367, support = 0.0197, residual support = 8.0: HN GLN 30 - HB2 ASN 28 5.14 +/- 0.11 95.281% * 7.8959% (0.38 0.02 8.20) = 97.541% kept HN GLN 30 - HB2 ASN 35 9.26 +/- 0.84 3.279% * 2.4562% (0.12 0.02 0.02) = 1.044% kept HN LYS+ 99 - HB2 ASN 35 11.71 +/- 1.55 1.007% * 6.5298% (0.31 0.02 0.02) = 0.853% HN LYS+ 99 - HB2 ASN 28 18.12 +/- 0.84 0.052% * 20.9915% (1.00 0.02 0.02) = 0.141% HN GLU- 14 - HB2 ASN 28 19.30 +/- 2.07 0.043% * 19.9013% (0.95 0.02 0.02) = 0.111% HN ASP- 86 - HB2 ASN 28 15.77 +/- 1.00 0.124% * 6.4934% (0.31 0.02 0.02) = 0.104% HE1 HIS 122 - HB2 ASN 35 17.81 +/- 3.28 0.118% * 6.5298% (0.31 0.02 0.02) = 0.100% HN GLU- 14 - HB2 ASN 35 17.88 +/- 1.85 0.069% * 6.1907% (0.29 0.02 0.02) = 0.056% HE1 HIS 122 - HB2 ASN 28 22.28 +/- 2.27 0.018% * 20.9915% (1.00 0.02 0.02) = 0.048% HN ASP- 86 - HB2 ASN 35 24.15 +/- 1.09 0.009% * 2.0199% (0.10 0.02 0.02) = 0.002% Distance limit 3.12 A violated in 20 structures by 1.99 A, eliminated. Peak unassigned. Peak 2440 (7.62, 2.93, 38.30 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 3.26, residual support = 95.9: O HD21 ASN 28 - HB2 ASN 28 3.69 +/- 0.08 99.664% * 97.5841% (0.61 3.26 95.92) = 99.998% kept HZ2 TRP 87 - HB2 ASN 28 12.19 +/- 2.26 0.160% * 0.7900% (0.80 0.02 0.02) = 0.001% HD21 ASN 28 - HB2 ASN 35 11.45 +/- 0.93 0.129% * 0.1861% (0.19 0.02 0.02) = 0.000% QE PHE 60 - HB2 ASN 28 15.04 +/- 0.58 0.023% * 0.9107% (0.92 0.02 0.02) = 0.000% QE PHE 60 - HB2 ASN 35 15.99 +/- 1.48 0.018% * 0.2833% (0.29 0.02 0.02) = 0.000% HZ2 TRP 87 - HB2 ASN 35 19.07 +/- 1.44 0.006% * 0.2457% (0.25 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.13 A, kept. Peak 2441 (8.33, 4.00, 59.66 ppm): 15 chemical-shift based assignments, quality = 0.486, support = 5.75, residual support = 24.2: O HN GLN 30 - HA GLU- 29 3.56 +/- 0.03 96.670% * 96.3681% (0.49 5.75 24.16) = 99.997% kept HN GLN 30 - HA GLN 32 6.75 +/- 0.16 2.089% * 0.0751% (0.11 0.02 1.62) = 0.002% HN GLN 30 - HA LYS+ 33 7.63 +/- 0.37 1.049% * 0.0919% (0.13 0.02 0.02) = 0.001% HN GLU- 14 - HA LYS+ 33 12.74 +/- 1.92 0.077% * 0.1872% (0.27 0.02 0.02) = 0.000% HN GLU- 14 - HA GLU- 29 15.90 +/- 2.11 0.017% * 0.6825% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLN 32 13.53 +/- 1.36 0.039% * 0.1488% (0.22 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLU- 29 17.93 +/- 1.02 0.006% * 0.6645% (0.96 0.02 0.02) = 0.000% HN LYS+ 99 - HA LYS+ 33 14.61 +/- 0.51 0.021% * 0.1823% (0.26 0.02 0.02) = 0.000% HN GLU- 14 - HA GLN 32 16.77 +/- 1.88 0.012% * 0.1529% (0.22 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLU- 29 21.74 +/- 2.16 0.002% * 0.6825% (0.99 0.02 0.02) = 0.000% HE1 HIS 122 - HA LYS+ 33 18.27 +/- 2.06 0.007% * 0.1872% (0.27 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLN 32 18.88 +/- 2.80 0.007% * 0.1529% (0.22 0.02 0.02) = 0.000% HN ASP- 86 - HA GLU- 29 19.94 +/- 1.03 0.003% * 0.2831% (0.41 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 32 22.62 +/- 0.88 0.002% * 0.0634% (0.09 0.02 0.02) = 0.000% HN ASP- 86 - HA LYS+ 33 25.64 +/- 0.90 0.001% * 0.0776% (0.11 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.49 A, kept. Peak 2442 (8.31, 2.25, 30.32 ppm): 6 chemical-shift based assignments, quality = 0.552, support = 5.78, residual support = 68.9: O HN GLU- 29 - HB2 GLU- 29 2.24 +/- 0.10 84.396% * 30.9769% (0.41 5.76 87.17) = 71.058% kept HN GLN 30 - HB2 GLU- 29 3.02 +/- 0.16 15.602% * 68.2480% (0.90 5.82 24.16) = 28.941% kept HN GLU- 14 - HB2 GLU- 29 14.86 +/- 2.17 0.001% * 0.2184% (0.84 0.02 0.02) = 0.000% HN ASP- 86 - HB2 GLU- 29 18.92 +/- 1.08 0.000% * 0.2184% (0.84 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 GLU- 29 19.08 +/- 0.76 0.000% * 0.1586% (0.61 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 GLU- 29 21.77 +/- 1.77 0.000% * 0.1796% (0.69 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 2443 (8.31, 2.15, 30.32 ppm): 12 chemical-shift based assignments, quality = 0.684, support = 5.18, residual support = 51.8: HN GLN 30 - HB3 GLU- 29 3.68 +/- 0.09 41.815% * 63.1190% (0.90 4.71 24.16) = 56.186% kept O HN GLU- 29 - HB3 GLU- 29 3.48 +/- 0.05 57.815% * 35.5986% (0.41 5.79 87.17) = 43.814% kept HN GLN 30 - QB GLU- 36 9.04 +/- 0.37 0.195% * 0.0831% (0.28 0.02 0.02) = 0.000% HN GLU- 14 - HB3 GLU- 29 14.05 +/- 2.19 0.021% * 0.2498% (0.84 0.02 0.02) = 0.000% HN GLU- 29 - QB GLU- 36 10.15 +/- 0.46 0.098% * 0.0381% (0.13 0.02 0.02) = 0.000% HN GLU- 14 - QB GLU- 36 13.49 +/- 1.91 0.029% * 0.0774% (0.26 0.02 0.02) = 0.000% HN LYS+ 99 - QB GLU- 36 13.58 +/- 0.58 0.017% * 0.0562% (0.19 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 GLU- 29 19.28 +/- 0.88 0.002% * 0.1814% (0.61 0.02 0.02) = 0.000% HN ASP- 86 - HB3 GLU- 29 20.59 +/- 1.07 0.001% * 0.2498% (0.84 0.02 0.02) = 0.000% HE1 HIS 122 - QB GLU- 36 17.82 +/- 2.19 0.004% * 0.0636% (0.21 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 GLU- 29 22.06 +/- 1.74 0.001% * 0.2055% (0.69 0.02 0.02) = 0.000% HN ASP- 86 - QB GLU- 36 24.59 +/- 0.85 0.000% * 0.0774% (0.26 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.05 A, kept. Peak 2444 (2.44, 2.15, 30.32 ppm): 16 chemical-shift based assignments, quality = 0.933, support = 4.36, residual support = 87.0: O T HG2 GLU- 29 - HB3 GLU- 29 2.69 +/- 0.23 39.102% * 95.1378% (0.99 10.00 4.36 87.17) = 93.822% kept O T HG2 GLU- 36 - QB GLU- 36 2.47 +/- 0.09 60.865% * 4.0244% (0.04 10.00 4.31 83.74) = 6.178% kept T HG2 GLU- 29 - QB GLU- 36 9.80 +/- 0.96 0.020% * 0.2947% (0.31 10.00 0.02 0.02) = 0.000% T HG2 GLU- 36 - HB3 GLU- 29 10.87 +/- 1.20 0.011% * 0.1299% (0.14 10.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HB3 GLU- 29 19.59 +/- 1.31 0.000% * 0.0951% (0.99 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HB3 GLU- 29 19.23 +/- 0.74 0.000% * 0.0543% (0.57 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HB3 GLU- 29 18.02 +/- 0.81 0.000% * 0.0267% (0.28 1.00 0.02 0.02) = 0.000% HG3 MET 96 - QB GLU- 36 16.08 +/- 0.59 0.001% * 0.0083% (0.09 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB3 GLU- 29 24.78 +/- 0.83 0.000% * 0.0659% (0.69 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - QB GLU- 36 23.21 +/- 1.01 0.000% * 0.0295% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - QB GLU- 36 21.75 +/- 0.61 0.000% * 0.0168% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - QB GLU- 36 22.80 +/- 0.65 0.000% * 0.0204% (0.21 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HB3 GLU- 29 26.99 +/- 0.56 0.000% * 0.0543% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 107 - HB3 GLU- 29 23.60 +/- 0.67 0.000% * 0.0190% (0.20 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - QB GLU- 36 25.86 +/- 0.65 0.000% * 0.0168% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 107 - QB GLU- 36 21.92 +/- 0.52 0.000% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 2445 (1.62, 3.84, 58.37 ppm): 6 chemical-shift based assignments, quality = 0.945, support = 0.02, residual support = 0.02: QD LYS+ 33 - HA GLN 30 4.37 +/- 0.79 99.814% * 23.5232% (0.95 0.02 0.02) = 99.914% kept HD2 LYS+ 74 - HA GLN 30 14.08 +/- 0.75 0.151% * 9.3329% (0.38 0.02 0.02) = 0.060% QB ALA 57 - HA GLN 30 18.58 +/- 0.77 0.026% * 17.0813% (0.69 0.02 0.02) = 0.019% HB3 LEU 123 - HA GLN 30 25.26 +/- 0.83 0.004% * 23.5232% (0.95 0.02 0.02) = 0.004% HD3 LYS+ 111 - HA GLN 30 29.95 +/- 1.29 0.002% * 18.0571% (0.73 0.02 0.02) = 0.001% HG3 ARG+ 54 - HA GLN 30 27.28 +/- 0.86 0.003% * 8.4823% (0.34 0.02 0.02) = 0.001% Distance limit 3.66 A violated in 9 structures by 0.75 A, eliminated. Peak unassigned. Peak 2446 (0.83, 3.84, 58.37 ppm): 5 chemical-shift based assignments, quality = 0.154, support = 0.0199, residual support = 0.0199: QD1 LEU 71 - HA GLN 30 4.47 +/- 1.13 99.888% * 8.2693% (0.15 0.02 0.02) = 99.712% kept QD2 LEU 123 - HA GLN 30 20.14 +/- 0.89 0.026% * 48.0646% (0.90 0.02 0.02) = 0.148% HB3 LEU 104 - HA GLN 30 19.58 +/- 0.74 0.028% * 22.0331% (0.41 0.02 0.02) = 0.075% QD1 LEU 123 - HA GLN 30 18.28 +/- 0.79 0.046% * 8.2693% (0.15 0.02 0.02) = 0.046% HG3 LYS+ 121 - HA GLN 30 23.24 +/- 0.92 0.011% * 13.3638% (0.25 0.02 0.02) = 0.018% Distance limit 3.86 A violated in 6 structures by 0.76 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2447 (8.31, 3.84, 58.37 ppm): 6 chemical-shift based assignments, quality = 0.976, support = 6.41, residual support = 159.9: O HN GLN 30 - HA GLN 30 2.85 +/- 0.01 96.997% * 72.6846% (0.98 6.44 161.43) = 98.888% kept HN GLU- 29 - HA GLN 30 5.11 +/- 0.11 2.969% * 26.7146% (0.57 4.10 24.16) = 1.112% kept HN GLU- 14 - HA GLN 30 12.14 +/- 1.96 0.028% * 0.1583% (0.69 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLN 30 15.68 +/- 0.79 0.004% * 0.1033% (0.45 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLN 30 18.12 +/- 1.78 0.002% * 0.1212% (0.53 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 30 21.39 +/- 0.93 0.001% * 0.2180% (0.95 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2448 (8.31, 2.04, 28.09 ppm): 6 chemical-shift based assignments, quality = 0.975, support = 6.44, residual support = 159.7: O HN GLN 30 - HB2 GLN 30 3.47 +/- 0.33 96.145% * 74.7342% (0.98 6.47 161.43) = 98.745% kept HN GLU- 29 - HB2 GLN 30 5.99 +/- 0.41 3.703% * 24.6514% (0.57 3.70 24.16) = 1.254% kept HN GLU- 14 - HB2 GLN 30 11.98 +/- 2.09 0.120% * 0.1619% (0.69 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 GLN 30 14.72 +/- 0.80 0.018% * 0.1056% (0.45 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 GLN 30 16.37 +/- 1.53 0.011% * 0.1240% (0.53 0.02 0.02) = 0.000% HN ASP- 86 - HB2 GLN 30 20.50 +/- 1.07 0.002% * 0.2229% (0.95 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.05 A, kept. Peak 2449 (8.32, 1.89, 28.09 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 6.79, residual support = 161.4: O HN GLN 30 - HB3 GLN 30 2.63 +/- 0.29 97.946% * 98.4123% (0.65 6.79 161.43) = 99.998% kept HN GLU- 29 - HB3 GLN 30 5.03 +/- 0.38 2.036% * 0.0886% (0.20 0.02 24.16) = 0.002% HN GLU- 14 - HB3 GLN 30 13.34 +/- 1.80 0.009% * 0.4438% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 GLN 30 14.53 +/- 0.79 0.005% * 0.3884% (0.87 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 GLN 30 16.58 +/- 1.84 0.003% * 0.4134% (0.92 0.02 0.02) = 0.000% HN ASP- 86 - HB3 GLN 30 19.13 +/- 0.96 0.001% * 0.2535% (0.57 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 2450 (8.32, 2.73, 33.78 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 7.39, residual support = 161.4: HN GLN 30 - HG2 GLN 30 2.79 +/- 0.60 95.529% * 98.5389% (0.65 7.39 161.43) = 99.996% kept HN GLU- 29 - HG2 GLN 30 4.71 +/- 0.61 4.422% * 0.0815% (0.20 0.02 24.16) = 0.004% HN GLU- 14 - HG2 GLN 30 12.16 +/- 2.03 0.042% * 0.4084% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HG2 GLN 30 17.09 +/- 0.78 0.003% * 0.3574% (0.87 0.02 0.02) = 0.000% HE1 HIS 122 - HG2 GLN 30 18.58 +/- 1.45 0.002% * 0.3804% (0.92 0.02 0.02) = 0.000% HN ASP- 86 - HG2 GLN 30 19.79 +/- 1.00 0.001% * 0.2333% (0.57 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.04 A, kept. Peak 2451 (7.19, 2.73, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 4.44, residual support = 161.4: O HE21 GLN 30 - HG2 GLN 30 3.63 +/- 0.38 97.346% * 98.6263% (0.87 4.44 161.43) = 99.986% kept HD1 TRP 27 - HG2 GLN 30 6.88 +/- 0.56 2.644% * 0.5110% (1.00 0.02 0.02) = 0.014% QD PHE 59 - HG2 GLN 30 17.39 +/- 0.88 0.010% * 0.5110% (1.00 0.02 0.02) = 0.000% HH2 TRP 49 - HG2 GLN 30 25.92 +/- 1.54 0.001% * 0.3518% (0.69 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 1 structures by 0.24 A, kept. Peak 2452 (7.19, 2.03, 33.78 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 3.64, residual support = 161.4: O HE21 GLN 30 - HG3 GLN 30 3.59 +/- 0.51 93.471% * 97.7243% (0.87 3.64 161.43) = 99.973% kept HD1 TRP 27 - HG3 GLN 30 6.81 +/- 1.34 3.627% * 0.6183% (1.00 0.02 0.02) = 0.025% QD PHE 59 - HB2 LYS+ 111 7.71 +/- 0.25 1.191% * 0.1243% (0.20 0.02 0.02) = 0.002% QD PHE 59 - HB2 PRO 93 7.82 +/- 0.35 1.163% * 0.0482% (0.08 0.02 0.02) = 0.001% HH2 TRP 49 - HB2 PRO 93 9.42 +/- 0.92 0.511% * 0.0332% (0.05 0.02 0.02) = 0.000% QD PHE 59 - HG3 GLN 30 17.34 +/- 0.85 0.010% * 0.6183% (1.00 0.02 0.02) = 0.000% HH2 TRP 49 - HB2 LYS+ 111 17.16 +/- 0.90 0.010% * 0.0856% (0.14 0.02 0.02) = 0.000% HH2 TRP 49 - HG3 GLN 30 26.00 +/- 1.63 0.001% * 0.4256% (0.69 0.02 0.02) = 0.000% HE21 GLN 30 - HB2 PRO 93 17.89 +/- 1.42 0.008% * 0.0419% (0.07 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 PRO 93 19.12 +/- 1.26 0.006% * 0.0482% (0.08 0.02 0.02) = 0.000% HE21 GLN 30 - HB2 LYS+ 111 24.19 +/- 1.18 0.001% * 0.1080% (0.17 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 LYS+ 111 25.37 +/- 1.25 0.001% * 0.1243% (0.20 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.20 A, kept. Peak 2453 (8.32, 2.03, 33.78 ppm): 18 chemical-shift based assignments, quality = 0.647, support = 6.45, residual support = 161.4: HN GLN 30 - HG3 GLN 30 2.80 +/- 0.84 95.857% * 97.7909% (0.65 6.45 161.43) = 99.996% kept HN GLU- 29 - HG3 GLN 30 4.77 +/- 1.01 4.016% * 0.0927% (0.20 0.02 24.16) = 0.004% HN GLU- 14 - HG3 GLN 30 12.22 +/- 2.22 0.092% * 0.4644% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HG3 GLN 30 16.79 +/- 0.76 0.006% * 0.4064% (0.87 0.02 0.02) = 0.000% HE1 HIS 122 - HG3 GLN 30 18.34 +/- 1.64 0.004% * 0.4325% (0.92 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 LYS+ 111 15.35 +/- 0.92 0.008% * 0.0869% (0.19 0.02 0.02) = 0.000% HN ASP- 86 - HG3 GLN 30 19.87 +/- 1.58 0.001% * 0.2652% (0.57 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 LYS+ 111 19.01 +/- 0.67 0.002% * 0.0817% (0.17 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 PRO 93 16.91 +/- 0.89 0.004% * 0.0337% (0.07 0.02 0.02) = 0.000% HN ASP- 86 - HB2 PRO 93 17.22 +/- 0.54 0.004% * 0.0207% (0.04 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 PRO 93 20.06 +/- 0.27 0.002% * 0.0317% (0.07 0.02 0.02) = 0.000% HN GLN 30 - HB2 PRO 93 21.20 +/- 1.16 0.001% * 0.0236% (0.05 0.02 0.02) = 0.000% HN ASP- 86 - HB2 LYS+ 111 25.31 +/- 0.90 0.000% * 0.0533% (0.11 0.02 0.02) = 0.000% HN GLN 30 - HB2 LYS+ 111 27.32 +/- 1.09 0.000% * 0.0609% (0.13 0.02 0.02) = 0.000% HN GLU- 14 - HB2 PRO 93 26.97 +/- 1.69 0.000% * 0.0362% (0.08 0.02 0.02) = 0.000% HN GLU- 14 - HB2 LYS+ 111 31.86 +/- 1.16 0.000% * 0.0933% (0.20 0.02 0.02) = 0.000% HN GLU- 29 - HB2 PRO 93 22.09 +/- 1.23 0.001% * 0.0072% (0.02 0.02 0.02) = 0.000% HN GLU- 29 - HB2 LYS+ 111 28.66 +/- 1.08 0.000% * 0.0186% (0.04 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.06 A, kept. Peak 2454 (0.81, 1.89, 28.09 ppm): 5 chemical-shift based assignments, quality = 0.18, support = 4.48, residual support = 38.6: HG LEU 31 - HB3 GLN 30 4.50 +/- 0.39 36.403% * 74.0170% (0.15 1.00 5.84 50.82) = 73.379% kept QD2 LEU 73 - HB3 GLN 30 3.82 +/- 1.29 63.585% * 15.3724% (0.25 1.00 0.75 4.99) = 26.620% kept T QD1 ILE 56 - HB3 GLN 30 17.85 +/- 0.54 0.006% * 8.0021% (0.49 10.00 0.02 0.02) = 0.001% QD2 LEU 123 - HB3 GLN 30 19.10 +/- 0.91 0.004% * 0.9971% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HB3 GLN 30 21.51 +/- 0.93 0.002% * 1.6114% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 1 structures by 0.15 A, kept. Peak 2455 (0.59, 1.89, 28.09 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 3.2, residual support = 4.99: QD1 LEU 73 - HB3 GLN 30 2.64 +/- 0.39 99.859% * 96.9164% (0.87 3.20 4.99) = 99.999% kept QD2 LEU 80 - HB3 GLN 30 9.15 +/- 0.73 0.078% * 0.6926% (0.99 0.02 0.02) = 0.001% QD1 LEU 63 - HB3 GLN 30 12.47 +/- 0.56 0.016% * 0.6061% (0.87 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 GLN 30 10.97 +/- 0.73 0.029% * 0.2873% (0.41 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 GLN 30 14.51 +/- 0.69 0.008% * 0.6061% (0.87 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 GLN 30 13.62 +/- 0.93 0.008% * 0.1943% (0.28 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 GLN 30 18.64 +/- 0.86 0.001% * 0.6972% (1.00 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.02 A, kept. Peak 2456 (0.82, 2.04, 28.09 ppm): 3 chemical-shift based assignments, quality = 0.802, support = 0.02, residual support = 0.02: QD2 LEU 123 - HB2 GLN 30 18.60 +/- 0.96 38.796% * 54.6388% (0.97 0.02 0.02) = 68.288% kept HG3 LYS+ 121 - HB2 GLN 30 21.55 +/- 0.89 16.126% * 36.6255% (0.65 0.02 0.02) = 19.026% kept QD1 ILE 56 - HB2 GLN 30 18.09 +/- 0.54 45.078% * 8.7356% (0.15 0.02 0.02) = 12.686% kept Distance limit 3.38 A violated in 20 structures by 12.43 A, eliminated. Peak unassigned. Peak 2457 (0.59, 2.04, 28.09 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 1.45, residual support = 4.99: QD1 LEU 73 - HB2 GLN 30 3.53 +/- 0.30 99.632% * 93.4387% (0.87 1.45 4.99) = 99.995% kept QD2 LEU 80 - HB2 GLN 30 10.18 +/- 0.52 0.183% * 1.4737% (0.99 0.02 0.02) = 0.003% QD1 LEU 63 - HB2 GLN 30 12.50 +/- 0.51 0.055% * 1.2897% (0.87 0.02 0.02) = 0.001% QG1 VAL 83 - HB2 GLN 30 12.12 +/- 0.83 0.065% * 0.6113% (0.41 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 GLN 30 14.45 +/- 0.60 0.023% * 1.2897% (0.87 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 GLN 30 13.48 +/- 1.07 0.037% * 0.4134% (0.28 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 GLN 30 18.66 +/- 0.89 0.005% * 1.4835% (1.00 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.08 A, kept. Peak 2458 (3.85, 2.03, 33.78 ppm): 27 chemical-shift based assignments, quality = 0.647, support = 4.87, residual support = 161.4: O T HA GLN 30 - HG3 GLN 30 2.86 +/- 0.54 93.487% * 98.6729% (0.65 10.00 4.87 161.43) = 99.999% kept T HD3 PRO 52 - HB2 PRO 93 7.18 +/- 0.54 0.567% * 0.0863% (0.06 10.00 0.02 0.66) = 0.001% HB2 CYS 53 - HB2 PRO 93 4.98 +/- 0.43 5.274% * 0.0030% (0.02 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HG3 GLN 30 10.25 +/- 1.45 0.066% * 0.0925% (0.61 1.00 0.02 0.02) = 0.000% HB THR 118 - HB2 LYS+ 111 7.64 +/- 0.49 0.457% * 0.0076% (0.05 1.00 0.02 0.02) = 0.000% HB THR 39 - HG3 GLN 30 12.17 +/- 1.59 0.027% * 0.1166% (0.76 1.00 0.02 0.02) = 0.000% QB SER 13 - HG3 GLN 30 13.19 +/- 2.48 0.020% * 0.1221% (0.80 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HG3 GLN 30 16.28 +/- 1.37 0.006% * 0.1512% (0.99 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB2 LYS+ 111 14.05 +/- 1.13 0.013% * 0.0223% (0.15 1.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 PRO 93 11.22 +/- 0.33 0.039% * 0.0072% (0.05 1.00 0.02 0.02) = 0.000% HA ILE 89 - HG3 GLN 30 21.32 +/- 1.71 0.001% * 0.0925% (0.61 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 LYS+ 111 14.12 +/- 0.48 0.010% * 0.0076% (0.05 1.00 0.02 0.02) = 0.000% HB THR 118 - HB2 PRO 93 12.08 +/- 0.61 0.025% * 0.0030% (0.02 1.00 0.02 0.02) = 0.000% T HA GLN 30 - HB2 PRO 93 22.36 +/- 1.12 0.001% * 0.0769% (0.05 10.00 0.02 0.02) = 0.000% HB2 CYS 53 - HG3 GLN 30 21.16 +/- 1.09 0.001% * 0.0380% (0.25 1.00 0.02 0.02) = 0.000% T HA GLN 30 - HB2 LYS+ 111 27.88 +/- 1.15 0.000% * 0.1983% (0.13 10.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 LYS+ 111 19.01 +/- 0.66 0.002% * 0.0186% (0.12 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HG3 GLN 30 26.22 +/- 1.07 0.000% * 0.1108% (0.73 1.00 0.02 0.02) = 0.000% HB THR 118 - HG3 GLN 30 21.99 +/- 0.81 0.001% * 0.0380% (0.25 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB2 PRO 93 18.92 +/- 0.92 0.002% * 0.0118% (0.08 1.00 0.02 0.02) = 0.000% HB THR 39 - HB2 LYS+ 111 25.24 +/- 0.68 0.000% * 0.0234% (0.15 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB2 LYS+ 111 27.77 +/- 0.90 0.000% * 0.0304% (0.20 1.00 0.02 0.02) = 0.000% HB THR 39 - HB2 PRO 93 23.73 +/- 0.97 0.000% * 0.0091% (0.06 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB2 LYS+ 111 27.85 +/- 0.64 0.000% * 0.0186% (0.12 1.00 0.02 0.02) = 0.000% QB SER 13 - HB2 LYS+ 111 29.77 +/- 1.23 0.000% * 0.0245% (0.16 1.00 0.02 0.02) = 0.000% QB SER 13 - HB2 PRO 93 25.97 +/- 1.33 0.000% * 0.0095% (0.06 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB2 PRO 93 25.19 +/- 0.73 0.000% * 0.0072% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2459 (6.74, 0.00, 23.44 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 1.62, residual support = 15.8: HZ2 TRP 27 - QD1 LEU 31 2.36 +/- 0.12 99.994% * 99.7811% (0.87 1.62 15.81) = 100.000% kept HZ PHE 72 - QD1 LEU 31 12.14 +/- 0.41 0.006% * 0.2189% (0.15 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 2460 (7.60, 0.00, 23.44 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 0.474, residual support = 18.6: HD21 ASN 28 - QD1 LEU 31 4.10 +/- 0.07 98.530% * 88.1991% (0.92 0.47 18.58) = 99.969% kept HZ2 TRP 87 - QD1 LEU 31 9.92 +/- 1.11 0.613% * 3.0787% (0.76 0.02 0.02) = 0.022% QE PHE 60 - QD1 LEU 31 9.56 +/- 0.71 0.685% * 0.7972% (0.20 0.02 0.02) = 0.006% HN LEU 63 - QD1 LEU 31 15.09 +/- 0.53 0.041% * 3.0787% (0.76 0.02 0.02) = 0.001% HN ALA 84 - QD1 LEU 31 13.01 +/- 0.59 0.103% * 1.1201% (0.28 0.02 0.02) = 0.001% HN ILE 56 - QD1 LEU 31 18.39 +/- 0.58 0.013% * 2.6061% (0.65 0.02 0.02) = 0.000% HN LYS+ 111 - QD1 LEU 31 17.73 +/- 0.70 0.016% * 1.1201% (0.28 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.37 A, kept. Peak 2461 (7.82, 0.00, 23.44 ppm): 3 chemical-shift based assignments, quality = 0.532, support = 0.02, residual support = 0.02: HN ASP- 105 - QD1 LEU 31 11.30 +/- 0.74 84.201% * 18.6164% (0.34 0.02 0.02) = 67.135% kept HN ALA 88 - QD1 LEU 31 15.78 +/- 0.99 13.095% * 52.6698% (0.97 0.02 0.02) = 29.540% kept HN PHE 55 - QD1 LEU 31 20.10 +/- 0.55 2.704% * 28.7138% (0.53 0.02 0.02) = 3.325% kept Distance limit 4.11 A violated in 20 structures by 6.86 A, eliminated. Peak unassigned. Peak 2462 (7.86, 0.79, 27.16 ppm): 5 chemical-shift based assignments, quality = 0.669, support = 7.59, residual support = 232.1: HN LEU 31 - HG LEU 31 2.77 +/- 0.46 99.894% * 99.1289% (0.67 7.59 232.14) = 100.000% kept HN LYS+ 38 - HG LEU 31 10.62 +/- 1.04 0.104% * 0.2024% (0.52 0.02 0.02) = 0.000% HN ASP- 62 - HG LEU 31 19.54 +/- 0.91 0.001% * 0.2806% (0.72 0.02 0.02) = 0.000% HN ARG+ 54 - HG LEU 31 23.59 +/- 0.55 0.000% * 0.3101% (0.79 0.02 0.02) = 0.000% HN PHE 55 - HG LEU 31 24.23 +/- 0.54 0.000% * 0.0780% (0.20 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.06 A, kept. Peak 2463 (7.88, 1.12, 40.94 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 7.16, residual support = 232.1: O HN LEU 31 - HB3 LEU 31 3.52 +/- 0.02 99.559% * 98.2505% (0.34 7.16 232.14) = 99.996% kept HN LYS+ 38 - HB3 LEU 31 8.77 +/- 0.50 0.438% * 0.8033% (1.00 0.02 0.02) = 0.004% HN ASP- 62 - HB3 LEU 31 20.69 +/- 0.90 0.003% * 0.3310% (0.41 0.02 0.02) = 0.000% HN ARG+ 54 - HB3 LEU 31 25.54 +/- 0.69 0.001% * 0.6152% (0.76 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.13 A, kept. Peak 2464 (8.07, 1.12, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.767, support = 5.72, residual support = 42.6: HN GLN 32 - HB3 LEU 31 3.71 +/- 0.20 84.781% * 79.0494% (0.76 5.92 44.27) = 95.578% kept HN ALA 34 - HB3 LEU 31 5.02 +/- 0.24 15.204% * 20.3957% (0.84 1.40 5.55) = 4.422% kept HN LEU 80 - HB3 LEU 31 16.94 +/- 0.72 0.010% * 0.2537% (0.73 0.02 0.02) = 0.000% HN SER 85 - HB3 LEU 31 20.10 +/- 0.65 0.003% * 0.1312% (0.38 0.02 0.02) = 0.000% HN CYS 53 - HB3 LEU 31 24.43 +/- 0.77 0.001% * 0.1701% (0.49 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.10 A, kept. Peak 2465 (4.14, 1.33, 40.94 ppm): 9 chemical-shift based assignments, quality = 0.726, support = 2.56, residual support = 18.6: T HA ASN 28 - HB2 LEU 31 2.52 +/- 0.44 99.493% * 98.0556% (0.73 10.00 2.56 18.58) = 99.997% kept T HA ALA 34 - HB2 LEU 31 7.88 +/- 0.16 0.183% * 1.2110% (0.90 10.00 0.02 5.55) = 0.002% HA1 GLY 101 - HB2 LEU 31 9.45 +/- 2.09 0.207% * 0.1338% (0.99 1.00 0.02 0.02) = 0.000% HA THR 26 - HB2 LEU 31 8.05 +/- 0.36 0.116% * 0.1032% (0.76 1.00 0.02 0.02) = 0.000% HA LEU 115 - HB2 LEU 31 22.26 +/- 0.70 0.000% * 0.1032% (0.76 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 LEU 31 25.39 +/- 0.79 0.000% * 0.1338% (0.99 1.00 0.02 0.02) = 0.000% T HA ALA 124 - HB2 LEU 31 27.37 +/- 0.84 0.000% * 0.2084% (0.15 10.00 0.02 0.02) = 0.000% HA CYS 53 - HB2 LEU 31 22.86 +/- 0.52 0.000% * 0.0208% (0.15 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HB2 LEU 31 25.40 +/- 0.77 0.000% * 0.0301% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2467 (7.88, 1.33, 40.94 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 7.16, residual support = 232.1: O HN LEU 31 - HB2 LEU 31 2.40 +/- 0.15 99.975% * 98.2505% (0.34 7.16 232.14) = 100.000% kept HN LYS+ 38 - HB2 LEU 31 9.73 +/- 0.25 0.024% * 0.8033% (1.00 0.02 0.02) = 0.000% HN ASP- 62 - HB2 LEU 31 21.21 +/- 0.72 0.000% * 0.3310% (0.41 0.02 0.02) = 0.000% HN ARG+ 54 - HB2 LEU 31 25.65 +/- 0.51 0.000% * 0.6152% (0.76 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 2468 (8.07, 1.33, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.92, residual support = 44.3: HN GLN 32 - HB2 LEU 31 2.84 +/- 0.20 97.851% * 98.9400% (0.76 5.92 44.27) = 99.992% kept HN ALA 34 - HB2 LEU 31 5.42 +/- 0.12 2.145% * 0.3653% (0.84 0.02 5.55) = 0.008% HN LEU 80 - HB2 LEU 31 16.15 +/- 0.63 0.003% * 0.3176% (0.73 0.02 0.02) = 0.000% HN SER 85 - HB2 LEU 31 19.40 +/- 0.60 0.001% * 0.1642% (0.38 0.02 0.02) = 0.000% HN CYS 53 - HB2 LEU 31 24.55 +/- 0.54 0.000% * 0.2129% (0.49 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 2469 (7.88, 3.61, 58.19 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 7.16, residual support = 232.1: O HN LEU 31 - HA LEU 31 2.74 +/- 0.03 99.800% * 98.2505% (0.34 7.16 232.14) = 99.998% kept HN LYS+ 38 - HA LEU 31 7.79 +/- 0.34 0.199% * 0.8033% (1.00 0.02 0.02) = 0.002% HN ASP- 62 - HA LEU 31 18.89 +/- 0.73 0.001% * 0.3310% (0.41 0.02 0.02) = 0.000% HN ARG+ 54 - HA LEU 31 24.56 +/- 0.53 0.000% * 0.6152% (0.76 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2470 (8.07, 3.61, 58.19 ppm): 5 chemical-shift based assignments, quality = 0.791, support = 4.36, residual support = 29.4: O HN GLN 32 - HA LEU 31 3.58 +/- 0.03 35.624% * 74.0336% (0.76 5.92 44.27) = 61.687% kept HN ALA 34 - HA LEU 31 3.25 +/- 0.27 64.371% * 25.4466% (0.84 1.86 5.55) = 38.313% kept HN LEU 80 - HA LEU 31 16.87 +/- 0.63 0.004% * 0.2377% (0.73 0.02 0.02) = 0.000% HN SER 85 - HA LEU 31 20.84 +/- 0.60 0.001% * 0.1228% (0.38 0.02 0.02) = 0.000% HN CYS 53 - HA LEU 31 23.67 +/- 0.67 0.000% * 0.1593% (0.49 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 2471 (0.60, 3.61, 58.19 ppm): 7 chemical-shift based assignments, quality = 0.487, support = 1.22, residual support = 3.18: QD1 LEU 73 - HA LEU 31 3.98 +/- 0.57 99.096% * 87.6997% (0.49 1.22 3.18) = 99.976% kept QD1 LEU 104 - HA LEU 31 12.26 +/- 0.68 0.232% * 2.9172% (0.99 0.02 0.02) = 0.008% QD2 LEU 80 - HA LEU 31 10.90 +/- 0.58 0.260% * 2.5530% (0.87 0.02 0.02) = 0.008% QG1 VAL 83 - HA LEU 31 11.87 +/- 0.48 0.182% * 2.3567% (0.80 0.02 0.02) = 0.005% QD1 LEU 63 - HA LEU 31 12.29 +/- 0.37 0.173% * 1.4326% (0.49 0.02 0.02) = 0.003% QD2 LEU 115 - HA LEU 31 18.78 +/- 0.79 0.014% * 2.4584% (0.84 0.02 0.02) = 0.000% QG2 ILE 89 - HA LEU 31 15.36 +/- 0.80 0.043% * 0.5825% (0.20 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 2 structures by 0.33 A, kept. Peak 2472 (7.73, 0.08, 62.25 ppm): 7 chemical-shift based assignments, quality = 0.526, support = 3.0, residual support = 14.0: HD1 TRP 87 - QG2 VAL 83 2.31 +/- 0.34 99.615% * 95.3904% (0.53 3.00 14.02) = 99.997% kept HE3 TRP 87 - QG2 VAL 83 6.25 +/- 0.25 0.289% * 0.5421% (0.45 0.02 14.02) = 0.002% HN ALA 91 - QG2 VAL 83 8.19 +/- 0.47 0.056% * 1.0101% (0.84 0.02 0.02) = 0.001% HN TRP 27 - QG2 VAL 83 8.69 +/- 0.96 0.037% * 1.2093% (1.00 0.02 0.02) = 0.000% HN ALA 61 - QG2 VAL 83 16.00 +/- 0.45 0.001% * 0.9242% (0.76 0.02 0.02) = 0.000% HN THR 39 - QG2 VAL 83 18.62 +/- 0.60 0.000% * 0.6846% (0.57 0.02 0.02) = 0.000% HN GLU- 36 - QG2 VAL 83 17.71 +/- 0.55 0.001% * 0.2393% (0.20 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 2473 (6.72, 0.08, 62.25 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 0.02, residual support = 0.02: HZ PHE 72 - QG2 VAL 83 17.02 +/- 0.60 100.000% *100.0000% (0.90 0.02 0.02) = 100.000% kept Distance limit 3.05 A violated in 20 structures by 13.97 A, eliminated. Peak unassigned. Peak 2474 (7.17, 0.15, 20.83 ppm): 4 chemical-shift based assignments, quality = 0.447, support = 0.02, residual support = 0.02: QD PHE 59 - QG2 VAL 42 6.19 +/- 0.59 84.069% * 17.5479% (0.39 0.02 0.02) = 76.616% kept HE21 GLN 30 - QG2 VAL 42 8.70 +/- 1.14 13.405% * 30.1124% (0.67 0.02 0.02) = 20.963% kept HD1 TRP 27 - QG2 VAL 42 11.30 +/- 0.50 2.394% * 17.5479% (0.39 0.02 0.02) = 2.182% kept HH2 TRP 49 - QG2 VAL 42 18.48 +/- 1.15 0.132% * 34.7918% (0.77 0.02 0.02) = 0.239% Distance limit 3.23 A violated in 20 structures by 2.77 A, eliminated. Peak unassigned. Peak 2475 (0.98, 0.15, 20.83 ppm): 8 chemical-shift based assignments, quality = 0.789, support = 0.326, residual support = 1.37: QD2 LEU 40 - QG2 VAL 42 3.46 +/- 1.06 65.890% * 65.1588% (0.79 1.00 0.34 1.41) = 96.976% kept QD1 LEU 67 - QG2 VAL 42 4.17 +/- 0.76 27.109% * 3.9117% (0.80 1.00 0.02 0.02) = 2.395% kept T HB VAL 75 - QG2 VAL 42 9.05 +/- 0.99 0.771% * 19.0827% (0.39 10.00 0.02 0.02) = 0.332% QD2 LEU 71 - QG2 VAL 42 6.57 +/- 0.53 3.348% * 1.9083% (0.39 1.00 0.02 2.30) = 0.144% QG2 ILE 103 - QG2 VAL 42 7.40 +/- 0.94 0.663% * 3.8857% (0.79 1.00 0.02 0.02) = 0.058% HG3 LYS+ 74 - QG2 VAL 42 9.55 +/- 1.32 0.665% * 3.7086% (0.76 1.00 0.02 0.02) = 0.056% QG2 ILE 119 - QG2 VAL 42 7.45 +/- 0.50 1.033% * 0.8728% (0.18 1.00 0.02 0.02) = 0.020% QD1 ILE 103 - QG2 VAL 42 7.89 +/- 0.63 0.520% * 1.4714% (0.30 1.00 0.02 0.02) = 0.017% Distance limit 2.96 A violated in 7 structures by 0.43 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2476 (6.75, 0.07, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 4.06, residual support = 15.6: T HZ2 TRP 27 - QD2 LEU 31 3.68 +/- 0.23 56.031% * 96.4388% (0.99 10.00 4.15 15.81) = 97.184% kept T HZ2 TRP 27 - QG2 VAL 43 3.89 +/- 0.52 43.969% * 3.5612% (0.07 10.00 1.09 8.95) = 2.816% kept Distance limit 3.21 A violated in 0 structures by 0.12 A, kept. Peak 2477 (6.64, 0.07, 21.81 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 3.2, residual support = 50.8: HE22 GLN 30 - QD2 LEU 31 4.02 +/- 0.15 92.102% * 99.1229% (0.90 3.20 50.82) = 99.996% kept HE22 GLN 30 - QG2 VAL 43 6.38 +/- 0.85 7.663% * 0.0419% (0.06 0.02 0.02) = 0.004% HD22 ASN 69 - QD2 LEU 31 12.88 +/- 1.38 0.115% * 0.4464% (0.65 0.02 0.02) = 0.001% HN TRP 49 - QD2 LEU 31 18.30 +/- 0.43 0.011% * 0.3359% (0.49 0.02 0.02) = 0.000% HN TRP 49 - QG2 VAL 43 13.65 +/- 0.48 0.065% * 0.0227% (0.03 0.02 0.02) = 0.000% HD22 ASN 69 - QG2 VAL 43 14.54 +/- 0.99 0.046% * 0.0302% (0.04 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.34 A, kept. Peak 2478 (4.68, 0.06, 21.48 ppm): 6 chemical-shift based assignments, quality = 0.499, support = 3.0, residual support = 60.8: O T HA VAL 43 - QG2 VAL 43 2.29 +/- 0.18 99.468% * 99.3737% (0.50 10.00 3.00 60.79) = 99.999% kept T HA VAL 43 - QD2 LEU 31 5.73 +/- 0.63 0.477% * 0.2851% (0.14 10.00 0.02 0.02) = 0.001% HA HIS 22 - QG2 VAL 43 8.95 +/- 0.49 0.032% * 0.1356% (0.68 1.00 0.02 0.02) = 0.000% HA HIS 22 - QD2 LEU 31 10.02 +/- 0.33 0.016% * 0.0389% (0.20 1.00 0.02 0.02) = 0.000% HA ASN 69 - QG2 VAL 43 14.10 +/- 0.41 0.002% * 0.1295% (0.65 1.00 0.02 0.02) = 0.000% HA ASN 69 - QD2 LEU 31 12.02 +/- 0.66 0.005% * 0.0371% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 2479 (6.34, 0.06, 21.48 ppm): 2 chemical-shift based assignments, quality = 0.444, support = 1.73, residual support = 10.0: HZ3 TRP 27 - QG2 VAL 43 1.95 +/- 0.61 94.798% * 23.1877% (0.50 1.00 1.69 8.95) = 84.618% kept T HZ3 TRP 27 - QD2 LEU 31 4.70 +/- 0.55 5.202% * 76.8123% (0.14 10.00 1.95 15.81) = 15.382% kept Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 2480 (8.05, 2.39, 33.78 ppm): 5 chemical-shift based assignments, quality = 0.912, support = 4.34, residual support = 43.2: HN GLN 32 - QG GLN 32 3.06 +/- 0.67 92.627% * 83.3075% (0.92 4.35 43.82) = 98.481% kept HN ALA 34 - QG GLN 32 5.42 +/- 0.45 7.368% * 16.1558% (0.22 3.50 0.78) = 1.519% kept HN SER 85 - QG GLN 32 21.06 +/- 1.55 0.001% * 0.4001% (0.97 0.02 0.02) = 0.000% HN LEU 80 - QG GLN 32 18.25 +/- 1.39 0.002% * 0.0640% (0.15 0.02 0.02) = 0.000% HN THR 94 - QG GLN 32 20.48 +/- 1.05 0.001% * 0.0726% (0.18 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 2481 (8.05, 2.11, 27.95 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 4.33, residual support = 43.8: O HN GLN 32 - QB GLN 32 2.22 +/- 0.12 98.900% * 99.2462% (0.92 4.33 43.82) = 99.999% kept HN ALA 34 - QB GLN 32 4.76 +/- 0.19 1.100% * 0.1106% (0.22 0.02 0.78) = 0.001% HN SER 85 - QB GLN 32 21.01 +/- 0.77 0.000% * 0.4795% (0.97 0.02 0.02) = 0.000% HN LEU 80 - QB GLN 32 17.88 +/- 0.60 0.000% * 0.0767% (0.15 0.02 0.02) = 0.000% HN THR 94 - QB GLN 32 20.26 +/- 0.68 0.000% * 0.0870% (0.18 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 2484 (8.32, 4.00, 59.42 ppm): 18 chemical-shift based assignments, quality = 0.219, support = 5.97, residual support = 64.0: O HN GLU- 29 - HA GLU- 29 2.80 +/- 0.04 80.098% * 27.6079% (0.14 6.10 87.17) = 63.300% kept O HN GLN 30 - HA GLU- 29 3.56 +/- 0.03 18.978% * 67.5405% (0.36 5.75 24.16) = 36.692% kept HN GLN 30 - HA GLN 32 6.75 +/- 0.16 0.409% * 0.3610% (0.55 0.02 1.62) = 0.004% HN GLN 30 - HA LYS+ 33 7.63 +/- 0.37 0.207% * 0.3714% (0.57 0.02 0.02) = 0.002% HN GLU- 29 - HA GLN 32 7.59 +/- 0.26 0.204% * 0.1391% (0.21 0.02 0.02) = 0.001% HN GLU- 29 - HA LYS+ 33 9.31 +/- 0.53 0.064% * 0.1432% (0.22 0.02 0.02) = 0.000% HN GLU- 14 - HA LYS+ 33 12.74 +/- 1.92 0.016% * 0.4282% (0.65 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLN 32 13.53 +/- 1.36 0.008% * 0.3273% (0.50 0.02 0.02) = 0.000% HN LYS+ 99 - HA LYS+ 33 14.61 +/- 0.51 0.004% * 0.3368% (0.51 0.02 0.02) = 0.000% HN GLU- 14 - HA GLN 32 16.77 +/- 1.88 0.002% * 0.4161% (0.63 0.02 0.02) = 0.000% HN GLU- 14 - HA GLU- 29 15.90 +/- 2.11 0.003% * 0.2708% (0.41 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLN 32 18.88 +/- 2.80 0.001% * 0.3610% (0.55 0.02 0.02) = 0.000% HE1 HIS 122 - HA LYS+ 33 18.27 +/- 2.06 0.001% * 0.3714% (0.57 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLU- 29 17.93 +/- 1.02 0.001% * 0.2130% (0.32 0.02 0.02) = 0.000% HN ASP- 86 - HA GLU- 29 19.94 +/- 1.03 0.001% * 0.2130% (0.32 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLU- 29 21.74 +/- 2.16 0.000% * 0.2349% (0.36 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 32 22.62 +/- 0.88 0.000% * 0.3273% (0.50 0.02 0.02) = 0.000% HN ASP- 86 - HA LYS+ 33 25.64 +/- 0.90 0.000% * 0.3368% (0.51 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 2485 (8.04, 4.00, 59.42 ppm): 12 chemical-shift based assignments, quality = 0.388, support = 4.14, residual support = 42.9: O HN GLN 32 - HA GLN 32 2.75 +/- 0.04 86.101% * 45.6563% (0.39 4.15 43.82) = 97.291% kept HN GLN 32 - HA LYS+ 33 5.25 +/- 0.07 1.808% * 51.3335% (0.40 4.53 12.25) = 2.297% kept HN GLN 32 - HA GLU- 29 3.84 +/- 0.19 12.088% * 1.3792% (0.25 0.19 0.02) = 0.413% HN SER 85 - HA GLU- 29 20.56 +/- 0.72 0.001% * 0.2338% (0.41 0.02 0.02) = 0.000% HN SER 85 - HA GLN 32 23.64 +/- 0.67 0.000% * 0.3592% (0.63 0.02 0.02) = 0.000% HN THR 94 - HA GLN 32 21.73 +/- 0.73 0.000% * 0.1894% (0.33 0.02 0.02) = 0.000% HN THR 94 - HA GLU- 29 21.50 +/- 0.69 0.000% * 0.1233% (0.22 0.02 0.02) = 0.000% HN THR 94 - HA LYS+ 33 23.19 +/- 0.40 0.000% * 0.1949% (0.34 0.02 0.02) = 0.000% HN SER 85 - HA LYS+ 33 26.33 +/- 0.71 0.000% * 0.3696% (0.65 0.02 0.02) = 0.000% HN GLU- 79 - HA GLU- 29 19.03 +/- 0.64 0.001% * 0.0391% (0.07 0.02 0.02) = 0.000% HN GLU- 79 - HA GLN 32 22.32 +/- 0.78 0.000% * 0.0600% (0.11 0.02 0.02) = 0.000% HN GLU- 79 - HA LYS+ 33 23.53 +/- 0.76 0.000% * 0.0618% (0.11 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 2486 (7.94, 4.01, 59.34 ppm): 12 chemical-shift based assignments, quality = 0.665, support = 5.7, residual support = 150.8: O HN LYS+ 33 - HA LYS+ 33 2.81 +/- 0.04 79.012% * 82.7274% (0.69 5.76 157.13) = 95.650% kept O HN LYS+ 33 - HA GLN 32 3.58 +/- 0.03 18.375% * 16.1679% (0.18 4.38 12.25) = 4.347% kept HN LYS+ 33 - HA GLU- 29 5.26 +/- 0.65 2.592% * 0.0802% (0.19 0.02 0.02) = 0.003% HN CYS 21 - HA GLU- 29 12.00 +/- 0.27 0.013% * 0.1047% (0.25 0.02 0.02) = 0.000% HN CYS 21 - HA LYS+ 33 15.01 +/- 0.45 0.003% * 0.3751% (0.90 0.02 0.02) = 0.000% HN CYS 21 - HA GLN 32 14.85 +/- 0.36 0.004% * 0.0965% (0.23 0.02 0.02) = 0.000% HN ILE 119 - HA LYS+ 33 24.55 +/- 0.46 0.000% * 0.1875% (0.45 0.02 0.02) = 0.000% HN ILE 89 - HA LYS+ 33 26.82 +/- 0.95 0.000% * 0.1043% (0.25 0.02 0.02) = 0.000% HN ILE 89 - HA GLU- 29 21.97 +/- 1.10 0.000% * 0.0291% (0.07 0.02 0.02) = 0.000% HN ILE 119 - HA GLN 32 24.81 +/- 0.99 0.000% * 0.0482% (0.12 0.02 0.02) = 0.000% HN ILE 89 - HA GLN 32 24.11 +/- 1.01 0.000% * 0.0268% (0.06 0.02 0.02) = 0.000% HN ILE 119 - HA GLU- 29 27.01 +/- 0.62 0.000% * 0.0523% (0.13 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 2487 (7.29, 1.86, 32.27 ppm): 4 chemical-shift based assignments, quality = 0.639, support = 0.02, residual support = 0.02: QD PHE 60 - QB LYS+ 33 13.29 +/- 0.69 19.156% * 37.1179% (0.92 0.02 0.02) = 54.858% kept HE3 TRP 27 - QB LYS+ 33 10.55 +/- 0.71 71.908% * 5.4417% (0.14 0.02 0.02) = 30.190% kept HN LYS+ 66 - QB LYS+ 33 15.72 +/- 1.12 7.407% * 18.0271% (0.45 0.02 0.02) = 10.303% kept HN LYS+ 81 - QB LYS+ 33 20.16 +/- 0.74 1.529% * 39.4132% (0.98 0.02 0.02) = 4.649% kept Distance limit 3.55 A violated in 20 structures by 6.41 A, eliminated. Peak unassigned. Peak 2488 (7.95, 1.86, 32.27 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 5.76, residual support = 157.1: O HN LYS+ 33 - QB LYS+ 33 2.34 +/- 0.27 99.991% * 99.7342% (0.97 5.76 157.13) = 100.000% kept HN CYS 21 - QB LYS+ 33 11.45 +/- 0.49 0.009% * 0.2030% (0.57 0.02 0.02) = 0.000% HN ILE 119 - QB LYS+ 33 20.74 +/- 0.83 0.000% * 0.0628% (0.18 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 2489 (8.07, 1.86, 32.27 ppm): 5 chemical-shift based assignments, quality = 0.914, support = 6.03, residual support = 41.2: HN ALA 34 - QB LYS+ 33 2.87 +/- 0.21 93.315% * 68.1099% (0.92 6.09 42.19) = 96.797% kept HN GLN 32 - QB LYS+ 33 4.68 +/- 0.32 6.682% * 31.4734% (0.65 4.02 12.25) = 3.203% kept HN LEU 80 - QB LYS+ 33 18.06 +/- 0.66 0.002% * 0.2023% (0.84 0.02 0.02) = 0.000% HN CYS 53 - QB LYS+ 33 24.10 +/- 0.57 0.000% * 0.1469% (0.61 0.02 0.02) = 0.000% HN SER 85 - QB LYS+ 33 22.32 +/- 0.78 0.000% * 0.0674% (0.28 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 2490 (8.63, 1.86, 32.27 ppm): 4 chemical-shift based assignments, quality = 0.298, support = 0.02, residual support = 0.02: HN GLY 16 - QB LYS+ 33 9.83 +/- 1.12 91.296% * 8.4971% (0.20 0.02 0.02) = 77.021% kept HN ILE 103 - QB LYS+ 33 15.52 +/- 0.93 6.660% * 24.3087% (0.57 0.02 0.02) = 16.074% kept HN SER 82 - QB LYS+ 33 19.91 +/- 0.78 1.569% * 34.3809% (0.80 0.02 0.02) = 5.355% kept HN GLN 90 - QB LYS+ 33 24.02 +/- 0.90 0.476% * 32.8133% (0.76 0.02 0.02) = 1.550% kept Distance limit 3.75 A violated in 20 structures by 5.92 A, eliminated. Peak unassigned. Peak 2491 (4.02, 1.55, 25.23 ppm): 24 chemical-shift based assignments, quality = 0.526, support = 5.61, residual support = 157.0: O HA LYS+ 33 - HG2 LYS+ 33 3.70 +/- 0.40 83.495% * 94.3225% (0.53 5.61 157.13) = 99.918% kept HB2 SER 37 - HG2 LYS+ 33 6.48 +/- 1.45 9.143% * 0.5337% (0.84 0.02 0.02) = 0.062% HA GLU- 29 - HG2 LYS+ 33 7.07 +/- 1.29 3.839% * 0.2398% (0.38 0.02 0.02) = 0.012% HA VAL 70 - HG2 LYS+ 33 9.54 +/- 1.60 0.625% * 0.5337% (0.84 0.02 0.02) = 0.004% HB2 SER 82 - QG LYS+ 81 6.95 +/- 0.61 2.577% * 0.0851% (0.13 0.02 19.13) = 0.003% HA VAL 18 - HG2 LYS+ 33 11.17 +/- 1.23 0.151% * 0.2180% (0.34 0.02 0.02) = 0.000% HA1 GLY 16 - HG2 LYS+ 33 12.75 +/- 1.56 0.080% * 0.3110% (0.49 0.02 0.02) = 0.000% HA GLN 116 - HG2 LYS+ 106 14.18 +/- 0.81 0.031% * 0.3237% (0.51 0.02 0.02) = 0.000% HA VAL 70 - HG2 LYS+ 106 16.12 +/- 1.39 0.016% * 0.3237% (0.51 0.02 0.02) = 0.000% HA VAL 18 - HG2 LYS+ 106 17.21 +/- 1.51 0.011% * 0.1322% (0.21 0.02 0.02) = 0.000% HB2 SER 37 - HG2 LYS+ 106 20.91 +/- 1.96 0.003% * 0.3237% (0.51 0.02 0.02) = 0.000% HA1 GLY 16 - HG2 LYS+ 106 20.74 +/- 1.75 0.003% * 0.1886% (0.30 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 LYS+ 106 21.26 +/- 1.58 0.003% * 0.2039% (0.32 0.02 0.02) = 0.000% HA GLU- 29 - QG LYS+ 81 19.09 +/- 0.77 0.005% * 0.1148% (0.18 0.02 0.02) = 0.000% HA VAL 18 - QG LYS+ 81 18.72 +/- 0.56 0.005% * 0.1044% (0.16 0.02 0.02) = 0.000% HA GLN 116 - HG2 LYS+ 33 25.55 +/- 1.48 0.001% * 0.5337% (0.84 0.02 0.02) = 0.000% HB2 SER 82 - HG2 LYS+ 33 21.59 +/- 0.94 0.002% * 0.1777% (0.28 0.02 0.02) = 0.000% HA GLU- 29 - HG2 LYS+ 106 21.84 +/- 1.90 0.002% * 0.1454% (0.23 0.02 0.02) = 0.000% HA VAL 70 - QG LYS+ 81 24.89 +/- 0.34 0.001% * 0.2555% (0.40 0.02 0.02) = 0.000% HB2 SER 82 - HG2 LYS+ 106 22.94 +/- 2.30 0.002% * 0.1078% (0.17 0.02 0.02) = 0.000% HA GLN 116 - QG LYS+ 81 26.15 +/- 0.55 0.001% * 0.2555% (0.40 0.02 0.02) = 0.000% HA LYS+ 33 - QG LYS+ 81 24.17 +/- 0.79 0.001% * 0.1610% (0.25 0.02 0.02) = 0.000% HB2 SER 37 - QG LYS+ 81 26.81 +/- 0.88 0.001% * 0.2555% (0.40 0.02 0.02) = 0.000% HA1 GLY 16 - QG LYS+ 81 24.73 +/- 0.61 0.001% * 0.1489% (0.23 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.15 A, kept. Peak 2492 (0.79, 1.27, 17.92 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 3.93, residual support = 117.1: T QD1 ILE 56 - QG2 ILE 56 3.25 +/- 0.02 99.733% * 99.6085% (0.98 10.00 3.93 117.09) = 100.000% kept QD2 LEU 73 - QG2 ILE 56 9.87 +/- 1.19 0.178% * 0.0814% (0.80 1.00 0.02 0.02) = 0.000% T QG1 VAL 41 - QG2 ILE 56 12.75 +/- 0.48 0.028% * 0.1568% (0.15 10.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - QG2 ILE 56 13.67 +/- 0.36 0.018% * 0.0738% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 31 - QG2 ILE 56 15.84 +/- 0.57 0.008% * 0.0657% (0.65 1.00 0.02 0.02) = 0.000% QD2 LEU 123 - QG2 ILE 56 12.41 +/- 0.51 0.034% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.58 A, kept. Peak 2493 (4.17, 1.27, 17.92 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 0.02, residual support = 0.02: T HA CYS 53 - QG2 ILE 56 2.09 +/- 0.51 99.968% * 49.9558% (0.99 10.00 0.02 0.02) = 99.995% kept T HA ILE 19 - QG2 ILE 56 13.15 +/- 0.67 0.005% * 42.0992% (0.84 10.00 0.02 0.02) = 0.004% HA GLU- 114 - QG2 ILE 56 9.94 +/- 0.33 0.024% * 1.2568% (0.25 1.00 0.02 0.02) = 0.001% HA THR 26 - QG2 ILE 56 18.67 +/- 0.58 0.001% * 2.8535% (0.57 1.00 0.02 0.02) = 0.000% HA GLU- 25 - QG2 ILE 56 19.05 +/- 0.53 0.001% * 3.0570% (0.61 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QG2 ILE 56 17.67 +/- 1.09 0.001% * 0.7777% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.02 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2494 (4.45, 1.27, 17.92 ppm): 7 chemical-shift based assignments, quality = 0.753, support = 1.87, residual support = 9.85: HA ALA 110 - QG2 ILE 56 3.72 +/- 0.31 74.201% * 12.4751% (0.65 0.75 6.28) = 61.113% kept HA PHE 55 - QG2 ILE 56 5.59 +/- 0.14 6.797% * 86.3619% (0.92 3.64 15.51) = 38.753% kept HA THR 46 - QG2 ILE 56 4.77 +/- 0.38 18.641% * 0.1018% (0.20 0.02 0.02) = 0.125% HA VAL 42 - QG2 ILE 56 10.36 +/- 0.50 0.179% * 0.4118% (0.80 0.02 0.02) = 0.005% HA GLN 90 - QG2 ILE 56 11.09 +/- 0.42 0.113% * 0.3930% (0.76 0.02 0.02) = 0.003% HA GLN 17 - QG2 ILE 56 12.60 +/- 0.86 0.068% * 0.1282% (0.25 0.02 0.02) = 0.001% HA SER 37 - QG2 ILE 56 22.21 +/- 0.46 0.002% * 0.1282% (0.25 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 3 structures by 0.43 A, kept. Peak 2495 (6.89, 1.27, 17.92 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 0.02, residual support = 0.02: HN LYS+ 65 - QG2 ILE 56 10.57 +/- 0.44 100.000% *100.0000% (0.73 0.02 0.02) = 100.000% kept Distance limit 2.87 A violated in 20 structures by 7.70 A, eliminated. Peak unassigned. Peak 2496 (7.40, 1.27, 17.92 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 4.79, residual support = 25.2: HN ALA 57 - QG2 ILE 56 3.36 +/- 0.21 99.814% * 99.0192% (0.92 4.79 25.25) = 99.999% kept HE21 GLN 116 - QG2 ILE 56 11.03 +/- 0.91 0.104% * 0.3886% (0.87 0.02 0.02) = 0.000% HN ALA 120 - QG2 ILE 56 11.81 +/- 0.31 0.059% * 0.2181% (0.49 0.02 0.02) = 0.000% HE21 GLN 90 - QG2 ILE 56 13.73 +/- 0.98 0.024% * 0.3742% (0.84 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.10 A, kept. Peak 2497 (7.60, 1.27, 17.92 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 6.38, residual support = 117.1: HN ILE 56 - QG2 ILE 56 2.69 +/- 0.17 89.160% * 98.4716% (0.65 6.38 117.09) = 99.987% kept QE PHE 60 - QG2 ILE 56 5.59 +/- 1.46 9.742% * 0.0944% (0.20 0.02 2.16) = 0.010% HN LYS+ 111 - QG2 ILE 56 5.90 +/- 0.40 0.951% * 0.1326% (0.28 0.02 2.28) = 0.001% HN LEU 63 - QG2 ILE 56 8.02 +/- 0.46 0.139% * 0.3644% (0.76 0.02 0.02) = 0.001% HZ2 TRP 87 - QG2 ILE 56 16.37 +/- 0.81 0.002% * 0.3644% (0.76 0.02 0.02) = 0.000% HD21 ASN 28 - QG2 ILE 56 16.99 +/- 0.59 0.002% * 0.4402% (0.92 0.02 0.02) = 0.000% HN ALA 84 - QG2 ILE 56 14.28 +/- 0.40 0.004% * 0.1326% (0.28 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.01 A, kept. Peak 2498 (3.86, 1.28, 18.57 ppm): 9 chemical-shift based assignments, quality = 0.789, support = 1.46, residual support = 3.31: T HB THR 39 - QB ALA 34 4.57 +/- 1.13 42.778% * 87.8058% (0.80 10.00 1.46 3.48) = 91.275% kept HB3 SER 37 - QB ALA 34 4.32 +/- 0.24 36.056% * 7.5615% (0.69 1.00 1.48 1.83) = 6.625% kept HA GLN 30 - QB ALA 34 5.28 +/- 0.76 20.925% * 4.1279% (0.44 1.00 1.27 0.77) = 2.099% kept QB SER 13 - QB ALA 34 12.11 +/- 2.12 0.199% * 0.1234% (0.83 1.00 0.02 0.02) = 0.001% HB3 SER 82 - QB ALA 34 17.27 +/- 0.64 0.009% * 0.1325% (0.89 1.00 0.02 0.02) = 0.000% HB THR 118 - QB ALA 34 14.98 +/- 0.39 0.021% * 0.0502% (0.34 1.00 0.02 0.02) = 0.000% HA ILE 89 - QB ALA 34 19.09 +/- 0.89 0.005% * 0.1022% (0.69 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - QB ALA 34 22.93 +/- 0.63 0.002% * 0.0757% (0.51 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - QB ALA 34 18.97 +/- 0.70 0.005% * 0.0206% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.15 A, kept. Peak 2499 (3.63, 1.28, 18.57 ppm): 1 chemical-shift based assignment, quality = 0.651, support = 0.983, residual support = 5.55: HA LEU 31 - QB ALA 34 2.62 +/- 0.24 100.000% *100.0000% (0.65 0.98 5.55) = 100.000% kept Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 2500 (0.77, 1.28, 18.57 ppm): 7 chemical-shift based assignments, quality = 0.749, support = 2.96, residual support = 9.14: T QG1 VAL 41 - QB ALA 34 2.14 +/- 0.32 96.537% * 98.5777% (0.75 10.00 2.96 9.14) = 99.996% kept HG LEU 31 - QB ALA 34 5.11 +/- 0.90 1.461% * 0.1089% (0.83 1.00 0.02 5.55) = 0.002% QD2 LEU 73 - QB ALA 34 5.11 +/- 0.80 1.550% * 0.0945% (0.72 1.00 0.02 0.02) = 0.002% QG1 VAL 43 - QB ALA 34 5.53 +/- 0.30 0.422% * 0.0763% (0.58 1.00 0.02 0.02) = 0.000% T QG2 VAL 18 - QB ALA 34 9.49 +/- 0.73 0.025% * 0.4852% (0.37 10.00 0.02 0.02) = 0.000% T QD1 ILE 56 - QB ALA 34 14.91 +/- 0.38 0.001% * 0.6209% (0.47 10.00 0.02 0.02) = 0.000% QG2 THR 46 - QB ALA 34 13.05 +/- 0.64 0.003% * 0.0364% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.02 A, kept. Peak 2501 (8.38, 1.28, 18.57 ppm): 4 chemical-shift based assignments, quality = 0.616, support = 3.25, residual support = 18.0: HN ASN 35 - QB ALA 34 2.91 +/- 0.11 99.920% * 98.5753% (0.62 3.25 17.97) = 100.000% kept HN PHE 97 - QB ALA 34 9.82 +/- 0.34 0.071% * 0.2723% (0.28 0.02 0.02) = 0.000% HN ALA 12 - QB ALA 34 15.06 +/- 2.04 0.007% * 0.8801% (0.89 0.02 0.02) = 0.000% HN LEU 115 - QB ALA 34 18.43 +/- 0.39 0.002% * 0.2723% (0.28 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 2502 (8.09, 1.28, 18.57 ppm): 4 chemical-shift based assignments, quality = 0.58, support = 3.67, residual support = 25.1: O HN ALA 34 - QB ALA 34 2.02 +/- 0.09 99.996% * 98.3526% (0.58 3.67 25.05) = 100.000% kept HN THR 26 - QB ALA 34 11.41 +/- 0.46 0.004% * 0.2304% (0.25 0.02 0.02) = 0.000% HN LEU 80 - QB ALA 34 16.11 +/- 0.41 0.000% * 0.6332% (0.69 0.02 0.02) = 0.000% HN CYS 53 - QB ALA 34 20.34 +/- 0.53 0.000% * 0.7838% (0.85 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 2503 (8.08, 4.13, 54.46 ppm): 8 chemical-shift based assignments, quality = 0.865, support = 3.48, residual support = 25.1: O HN ALA 34 - HA ALA 34 2.82 +/- 0.02 99.530% * 98.2699% (0.87 3.48 25.05) = 99.999% kept HN GLN 32 - HA ALA 34 6.92 +/- 0.19 0.468% * 0.1629% (0.25 0.02 0.78) = 0.001% HN LEU 80 - HA ALA 34 21.33 +/- 0.57 0.001% * 0.5845% (0.89 0.02 0.02) = 0.000% HN CYS 53 - HA ALA 34 26.23 +/- 0.64 0.000% * 0.5542% (0.85 0.02 0.02) = 0.000% HN ALA 34 - HA ALA 124 24.29 +/- 0.81 0.000% * 0.1298% (0.20 0.02 0.02) = 0.000% HN CYS 53 - HA ALA 124 26.71 +/- 0.55 0.000% * 0.1272% (0.19 0.02 0.02) = 0.000% HN LEU 80 - HA ALA 124 33.14 +/- 0.51 0.000% * 0.1342% (0.21 0.02 0.02) = 0.000% HN GLN 32 - HA ALA 124 27.88 +/- 0.73 0.000% * 0.0374% (0.06 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2504 (3.87, 4.13, 54.46 ppm): 16 chemical-shift based assignments, quality = 0.891, support = 1.49, residual support = 2.25: HB3 SER 37 - HA ALA 34 2.70 +/- 0.29 80.470% * 38.7336% (0.89 1.31 1.83) = 74.382% kept HB THR 39 - HA ALA 34 4.25 +/- 1.75 18.447% * 58.1861% (0.88 2.00 3.48) = 25.614% kept HA GLN 30 - HA ALA 34 6.99 +/- 0.98 1.025% * 0.1040% (0.16 0.02 0.77) = 0.003% QB SER 13 - HA ALA 34 13.17 +/- 2.81 0.046% * 0.5729% (0.87 0.02 0.02) = 0.001% HB THR 118 - HA ALA 124 12.57 +/- 0.51 0.010% * 0.1041% (0.16 0.02 0.02) = 0.000% HB THR 118 - HA ALA 34 19.30 +/- 0.38 0.001% * 0.4537% (0.69 0.02 0.02) = 0.000% HB3 SER 82 - HA ALA 34 22.78 +/- 0.79 0.000% * 0.4311% (0.65 0.02 0.02) = 0.000% HB THR 39 - HA ALA 124 18.98 +/- 0.90 0.001% * 0.1336% (0.20 0.02 0.02) = 0.000% HA ILE 89 - HA ALA 34 25.25 +/- 1.05 0.000% * 0.5923% (0.89 0.02 0.02) = 0.000% HB3 SER 37 - HA ALA 124 22.43 +/- 1.28 0.000% * 0.1360% (0.21 0.02 0.02) = 0.000% QB SER 13 - HA ALA 124 24.02 +/- 1.42 0.000% * 0.1315% (0.20 0.02 0.02) = 0.000% HD3 PRO 52 - HA ALA 34 29.43 +/- 0.74 0.000% * 0.1322% (0.20 0.02 0.02) = 0.000% HA ILE 89 - HA ALA 124 32.82 +/- 0.58 0.000% * 0.1360% (0.21 0.02 0.02) = 0.000% HA GLN 30 - HA ALA 124 27.35 +/- 0.70 0.000% * 0.0239% (0.04 0.02 0.02) = 0.000% HD3 PRO 52 - HA ALA 124 29.47 +/- 0.87 0.000% * 0.0303% (0.05 0.02 0.02) = 0.000% HB3 SER 82 - HA ALA 124 37.36 +/- 0.97 0.000% * 0.0990% (0.15 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2505 (4.39, 2.95, 38.12 ppm): 18 chemical-shift based assignments, quality = 0.897, support = 4.05, residual support = 54.4: O T HA ASN 35 - HB2 ASN 35 2.80 +/- 0.05 99.747% * 97.5620% (0.90 10.00 4.05 54.39) = 99.999% kept T HA LEU 40 - HB2 ASN 35 9.56 +/- 1.62 0.142% * 0.7037% (0.65 10.00 0.02 0.02) = 0.001% HA LYS+ 99 - HB2 ASN 35 10.29 +/- 1.73 0.085% * 0.0831% (0.76 1.00 0.02 0.02) = 0.000% T HA ASN 35 - HB2 ASN 28 12.63 +/- 0.61 0.012% * 0.3035% (0.28 10.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 ASN 35 16.25 +/- 1.77 0.004% * 0.4877% (0.45 10.00 0.02 0.02) = 0.000% T HA LEU 40 - HB2 ASN 28 16.24 +/- 0.49 0.003% * 0.2189% (0.20 10.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 ASN 28 17.86 +/- 0.94 0.002% * 0.1517% (0.14 10.00 0.02 0.02) = 0.000% HA SER 13 - HB2 ASN 35 18.47 +/- 2.18 0.002% * 0.0488% (0.45 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 ASN 28 17.36 +/- 0.74 0.002% * 0.0259% (0.24 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 ASN 35 22.89 +/- 1.49 0.000% * 0.1066% (0.98 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 ASN 35 26.49 +/- 1.49 0.000% * 0.1004% (0.92 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 ASN 28 20.68 +/- 2.46 0.001% * 0.0152% (0.14 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 ASN 35 26.28 +/- 1.53 0.000% * 0.0530% (0.49 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 ASN 28 25.42 +/- 0.52 0.000% * 0.0312% (0.29 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 ASN 28 28.50 +/- 0.70 0.000% * 0.0332% (0.30 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HB2 ASN 35 30.60 +/- 1.55 0.000% * 0.0447% (0.41 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 ASN 28 25.70 +/- 0.72 0.000% * 0.0165% (0.15 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HB2 ASN 28 31.98 +/- 0.58 0.000% * 0.0139% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2506 (8.35, 2.95, 38.12 ppm): 10 chemical-shift based assignments, quality = 0.566, support = 5.63, residual support = 54.4: O HN ASN 35 - HB2 ASN 35 2.64 +/- 0.62 99.916% * 98.6182% (0.57 5.63 54.39) = 100.000% kept HN LYS+ 99 - HB2 ASN 35 11.71 +/- 1.55 0.020% * 0.3503% (0.57 0.02 0.02) = 0.000% HN ASN 35 - HB2 ASN 28 10.54 +/- 0.32 0.052% * 0.1090% (0.18 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ASN 35 17.81 +/- 3.28 0.003% * 0.3012% (0.49 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ASN 35 17.88 +/- 1.85 0.002% * 0.2110% (0.34 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 ASN 28 18.12 +/- 0.84 0.002% * 0.1090% (0.18 0.02 0.02) = 0.000% HN ALA 12 - HB2 ASN 35 19.88 +/- 2.71 0.001% * 0.1084% (0.18 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ASN 28 19.30 +/- 2.07 0.002% * 0.0656% (0.11 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ASN 28 22.28 +/- 2.27 0.001% * 0.0937% (0.15 0.02 0.02) = 0.000% HN ALA 12 - HB2 ASN 28 22.33 +/- 2.93 0.001% * 0.0337% (0.05 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.10 A, kept. Peak 2508 (7.37, 2.95, 38.12 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.61, residual support = 54.4: O HD21 ASN 35 - HB2 ASN 35 2.75 +/- 0.45 99.860% * 98.4735% (1.00 3.61 54.39) = 100.000% kept HD21 ASN 35 - HB2 ASN 28 9.94 +/- 1.37 0.117% * 0.1696% (0.31 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 ASN 28 12.16 +/- 0.38 0.019% * 0.1296% (0.24 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 ASN 35 19.08 +/- 1.11 0.001% * 0.4167% (0.76 0.02 0.02) = 0.000% HN LEU 67 - HB2 ASN 35 19.07 +/- 1.50 0.001% * 0.1516% (0.28 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 ASN 28 24.97 +/- 1.16 0.000% * 0.1029% (0.19 0.02 0.02) = 0.000% HN LEU 67 - HB2 ASN 28 22.50 +/- 0.48 0.000% * 0.0472% (0.09 0.02 0.02) = 0.000% HE21 GLN 90 - HB2 ASN 28 23.57 +/- 1.94 0.000% * 0.0423% (0.08 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 ASN 35 31.72 +/- 1.61 0.000% * 0.3307% (0.61 0.02 0.02) = 0.000% HE21 GLN 90 - HB2 ASN 35 30.89 +/- 1.67 0.000% * 0.1360% (0.25 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 2509 (3.98, 2.95, 38.12 ppm): 24 chemical-shift based assignments, quality = 0.975, support = 2.38, residual support = 8.35: T HA GLN 32 - HB2 ASN 35 3.08 +/- 0.64 83.090% * 88.6177% (0.99 10.00 2.33 7.96) = 98.205% kept T HA GLU- 29 - HB2 ASN 28 4.44 +/- 0.11 14.123% * 9.4871% (0.11 10.00 4.78 30.10) = 1.787% kept T HA LYS+ 33 - HB2 ASN 35 5.85 +/- 0.24 2.152% * 0.1991% (0.22 10.00 0.02 0.54) = 0.006% T HA GLN 32 - HB2 ASN 28 8.21 +/- 0.43 0.374% * 0.2757% (0.31 10.00 0.02 0.02) = 0.001% T HA GLU- 29 - HB2 ASN 35 8.87 +/- 0.64 0.159% * 0.3050% (0.34 10.00 0.02 0.02) = 0.001% T HA LYS+ 33 - HB2 ASN 28 11.11 +/- 0.41 0.051% * 0.0619% (0.07 10.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HB2 ASN 35 21.44 +/- 1.53 0.001% * 0.4008% (0.45 10.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 ASN 28 12.71 +/- 0.58 0.023% * 0.0125% (0.14 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 ASN 35 16.30 +/- 1.27 0.004% * 0.0336% (0.38 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HB2 ASN 28 23.45 +/- 0.68 0.001% * 0.1247% (0.14 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 ASN 35 19.12 +/- 1.93 0.002% * 0.0336% (0.38 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 ASN 28 15.81 +/- 0.36 0.007% * 0.0104% (0.12 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 ASN 28 15.87 +/- 0.64 0.006% * 0.0104% (0.12 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 ASN 28 20.12 +/- 1.06 0.002% * 0.0273% (0.30 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 ASN 35 22.44 +/- 1.16 0.001% * 0.0401% (0.45 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 ASN 28 22.20 +/- 0.66 0.001% * 0.0232% (0.26 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 ASN 35 27.75 +/- 1.22 0.000% * 0.0876% (0.98 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 ASN 35 23.96 +/- 0.97 0.000% * 0.0336% (0.38 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 ASN 28 21.48 +/- 0.86 0.001% * 0.0104% (0.12 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 ASN 35 28.64 +/- 1.30 0.000% * 0.0747% (0.84 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 ASN 35 30.27 +/- 1.45 0.000% * 0.0876% (0.98 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 ASN 28 25.95 +/- 0.78 0.000% * 0.0273% (0.30 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB2 ASN 35 24.88 +/- 1.47 0.000% * 0.0121% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB2 ASN 28 29.27 +/- 0.48 0.000% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.03 A, kept. Peak 2510 (2.15, 2.86, 38.12 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 4.92, residual support = 46.4: QB GLU- 36 - HB3 ASN 35 4.00 +/- 0.11 97.385% * 98.6262% (0.99 4.92 46.42) = 99.997% kept HB2 LYS+ 38 - HB3 ASN 35 7.71 +/- 0.58 2.130% * 0.0709% (0.18 0.02 0.02) = 0.002% HB3 GLU- 29 - HB3 ASN 35 10.57 +/- 0.61 0.325% * 0.3737% (0.92 0.02 0.02) = 0.001% HG3 GLU- 29 - HB3 ASN 35 11.89 +/- 0.67 0.156% * 0.2292% (0.57 0.02 0.02) = 0.000% HB3 GLU- 79 - HB3 ASN 35 22.20 +/- 1.06 0.004% * 0.3907% (0.97 0.02 0.02) = 0.000% HB2 GLN 90 - HB3 ASN 35 30.38 +/- 1.11 0.001% * 0.3094% (0.76 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.19 A, kept. Peak 2511 (2.15, 2.95, 38.12 ppm): 12 chemical-shift based assignments, quality = 0.844, support = 5.17, residual support = 43.4: QB GLU- 36 - HB2 ASN 35 4.52 +/- 0.31 41.682% * 69.6965% (0.99 1.00 5.28 46.42) = 81.594% kept HG3 GLU- 29 - HB2 ASN 28 4.42 +/- 0.46 49.041% * 11.1676% (0.18 1.00 4.76 30.10) = 15.382% kept HB3 GLU- 29 - HB2 ASN 28 6.05 +/- 0.10 6.433% * 16.7031% (0.29 1.00 4.37 30.10) = 3.018% kept HB2 LYS+ 38 - HB2 ASN 35 7.50 +/- 0.80 2.272% * 0.0466% (0.18 1.00 0.02 0.02) = 0.003% HB3 GLU- 29 - HB2 ASN 35 10.73 +/- 0.61 0.224% * 0.2458% (0.92 1.00 0.02 0.02) = 0.002% T HB3 GLU- 79 - HB2 ASN 28 14.12 +/- 1.15 0.047% * 0.7994% (0.30 10.00 0.02 0.02) = 0.001% HG3 GLU- 29 - HB2 ASN 35 12.02 +/- 0.92 0.120% * 0.1508% (0.57 1.00 0.02 0.02) = 0.001% QB GLU- 36 - HB2 ASN 28 11.27 +/- 0.40 0.159% * 0.0821% (0.31 1.00 0.02 0.02) = 0.000% T HB2 GLN 90 - HB2 ASN 28 23.18 +/- 0.92 0.002% * 0.6330% (0.24 10.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HB2 ASN 35 21.90 +/- 1.76 0.003% * 0.2570% (0.97 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB2 ASN 28 16.94 +/- 1.33 0.016% * 0.0145% (0.05 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HB2 ASN 35 29.90 +/- 1.23 0.000% * 0.2035% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.21 A, kept. Peak 2512 (4.00, 2.86, 38.12 ppm): 10 chemical-shift based assignments, quality = 0.499, support = 2.18, residual support = 7.75: HA GLN 32 - HB3 ASN 35 2.92 +/- 0.50 97.283% * 42.4368% (0.49 1.00 2.21 7.96) = 97.277% kept HA LYS+ 33 - HB3 ASN 35 5.47 +/- 0.40 2.518% * 45.8365% (0.92 1.00 1.26 0.54) = 2.719% kept HA GLU- 29 - HB3 ASN 35 8.73 +/- 0.69 0.153% * 0.7822% (0.99 1.00 0.02 0.02) = 0.003% T HA VAL 18 - HB3 ASN 35 16.50 +/- 0.66 0.004% * 7.8741% (1.00 10.00 0.02 0.02) = 0.001% HA VAL 70 - HB3 ASN 35 11.90 +/- 0.96 0.041% * 0.5105% (0.65 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB3 ASN 35 22.73 +/- 0.93 0.001% * 0.7874% (1.00 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB3 ASN 35 27.20 +/- 1.04 0.000% * 0.5105% (0.65 1.00 0.02 0.02) = 0.000% HA SER 48 - HB3 ASN 35 29.01 +/- 0.62 0.000% * 0.6031% (0.76 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB3 ASN 35 28.21 +/- 1.23 0.000% * 0.4152% (0.53 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB3 ASN 35 30.74 +/- 0.85 0.000% * 0.2436% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.01 A, kept. Peak 2513 (4.39, 2.86, 38.12 ppm): 9 chemical-shift based assignments, quality = 0.897, support = 3.95, residual support = 54.4: O HA ASN 35 - HB3 ASN 35 2.97 +/- 0.03 99.807% * 97.1953% (0.90 3.95 54.39) = 99.999% kept HA LEU 40 - HB3 ASN 35 9.93 +/- 1.25 0.108% * 0.3551% (0.65 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 ASN 35 10.66 +/- 1.49 0.076% * 0.4195% (0.76 0.02 0.02) = 0.000% HA GLU- 15 - HB3 ASN 35 16.21 +/- 1.76 0.005% * 0.2461% (0.45 0.02 0.02) = 0.000% HA SER 13 - HB3 ASN 35 18.27 +/- 2.39 0.003% * 0.2461% (0.45 0.02 0.02) = 0.000% HA LEU 123 - HB3 ASN 35 23.15 +/- 1.27 0.000% * 0.5381% (0.98 0.02 0.02) = 0.000% HA ILE 56 - HB3 ASN 35 26.94 +/- 0.88 0.000% * 0.5068% (0.92 0.02 0.02) = 0.000% HA PRO 58 - HB3 ASN 35 26.62 +/- 0.96 0.000% * 0.2672% (0.49 0.02 0.02) = 0.000% HA ASP- 113 - HB3 ASN 35 31.09 +/- 1.09 0.000% * 0.2257% (0.41 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 2514 (7.37, 2.86, 38.12 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.26, residual support = 54.4: O HD21 ASN 35 - HB3 ASN 35 2.48 +/- 0.35 99.999% * 98.8496% (1.00 3.26 54.39) = 100.000% kept HD2 HIS 22 - HB3 ASN 35 19.25 +/- 0.82 0.001% * 0.4632% (0.76 0.02 0.02) = 0.000% HN LEU 67 - HB3 ASN 35 19.27 +/- 1.04 0.001% * 0.1685% (0.28 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 ASN 35 32.14 +/- 0.97 0.000% * 0.3676% (0.61 0.02 0.02) = 0.000% HE21 GLN 90 - HB3 ASN 35 31.34 +/- 2.03 0.000% * 0.1511% (0.25 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 2515 (7.76, 2.86, 38.12 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 5.91, residual support = 46.4: HN GLU- 36 - HB3 ASN 35 2.97 +/- 0.16 99.248% * 98.9717% (0.97 5.91 46.42) = 99.998% kept HN THR 39 - HB3 ASN 35 7.25 +/- 0.60 0.669% * 0.3112% (0.90 0.02 0.02) = 0.002% HN LYS+ 102 - HB3 ASN 35 10.63 +/- 1.48 0.071% * 0.2898% (0.84 0.02 0.02) = 0.000% HN TRP 27 - HB3 ASN 35 13.39 +/- 0.74 0.012% * 0.1071% (0.31 0.02 0.02) = 0.000% HD1 TRP 87 - HB3 ASN 35 22.14 +/- 1.39 0.001% * 0.3203% (0.92 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 2516 (8.37, 2.86, 38.12 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 5.59, residual support = 54.4: O HN ASN 35 - HB3 ASN 35 2.67 +/- 0.46 99.999% * 99.6792% (0.97 5.59 54.39) = 100.000% kept HN ALA 12 - HB3 ASN 35 19.61 +/- 2.73 0.001% * 0.3208% (0.87 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.03 A, kept. Peak 2517 (6.53, 2.86, 38.12 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 3.26, residual support = 54.4: O HD22 ASN 35 - HB3 ASN 35 3.61 +/- 0.16 100.000% *100.0000% (0.99 3.26 54.39) = 100.000% kept Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2518 (7.77, 2.95, 38.12 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 6.05, residual support = 46.4: HN GLU- 36 - HB2 ASN 35 3.36 +/- 0.18 97.912% * 98.9280% (0.92 6.05 46.42) = 99.996% kept HN THR 39 - HB2 ASN 35 7.16 +/- 0.82 1.792% * 0.1863% (0.53 0.02 0.02) = 0.003% HN LYS+ 102 - HB2 ASN 35 10.20 +/- 1.56 0.206% * 0.3533% (1.00 0.02 0.02) = 0.001% HN GLU- 36 - HB2 ASN 28 11.82 +/- 0.27 0.054% * 0.1017% (0.29 0.02 0.02) = 0.000% HD1 TRP 87 - HB2 ASN 28 14.87 +/- 1.54 0.018% * 0.0624% (0.18 0.02 0.02) = 0.000% HN LYS+ 102 - HB2 ASN 28 17.45 +/- 1.31 0.006% * 0.1099% (0.31 0.02 0.02) = 0.000% HN THR 39 - HB2 ASN 28 15.60 +/- 0.36 0.010% * 0.0580% (0.16 0.02 0.02) = 0.000% HD1 TRP 87 - HB2 ASN 35 21.67 +/- 1.28 0.002% * 0.2005% (0.57 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.04 A, kept. Peak 2519 (4.09, 2.15, 30.04 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 4.9, residual support = 83.7: O T HA GLU- 36 - QB GLU- 36 2.37 +/- 0.20 99.993% * 99.4140% (0.84 10.00 4.90 83.74) = 100.000% kept T HA GLU- 36 - HB3 GLU- 29 12.37 +/- 0.59 0.006% * 0.3080% (0.26 10.00 0.02 0.02) = 0.000% HA LYS+ 66 - QB GLU- 36 20.02 +/- 0.55 0.000% * 0.0626% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 GLU- 29 20.12 +/- 0.52 0.000% * 0.0268% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QB GLU- 36 25.27 +/- 0.59 0.000% * 0.0864% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 124 - QB GLU- 36 24.51 +/- 0.75 0.000% * 0.0367% (0.31 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HB3 GLU- 29 23.66 +/- 0.66 0.000% * 0.0194% (0.16 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QB GLU- 36 28.23 +/- 0.61 0.000% * 0.0265% (0.22 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HB3 GLU- 29 26.85 +/- 0.95 0.000% * 0.0082% (0.07 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB3 GLU- 29 31.50 +/- 0.73 0.000% * 0.0114% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 2520 (7.93, 2.15, 30.04 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 3.71, residual support = 19.7: HN SER 37 - QB GLU- 36 3.49 +/- 0.20 82.128% * 95.6903% (0.45 3.71 19.69) = 99.937% kept HN LYS+ 33 - QB GLU- 36 4.68 +/- 0.26 14.352% * 0.3195% (0.28 0.02 0.02) = 0.058% HN LYS+ 33 - HB3 GLU- 29 6.09 +/- 0.60 3.348% * 0.0990% (0.09 0.02 0.02) = 0.004% HN CYS 21 - HB3 GLU- 29 11.03 +/- 0.36 0.088% * 0.3435% (0.30 0.02 0.02) = 0.000% HN SER 37 - HB3 GLU- 29 11.47 +/- 0.93 0.073% * 0.1596% (0.14 0.02 0.02) = 0.000% HN CYS 21 - QB GLU- 36 16.11 +/- 0.52 0.009% * 1.1089% (0.97 0.02 0.02) = 0.000% HN ILE 119 - QB GLU- 36 23.62 +/- 0.54 0.001% * 0.9968% (0.87 0.02 0.02) = 0.000% HN ILE 89 - QB GLU- 36 25.82 +/- 0.90 0.001% * 0.7434% (0.65 0.02 0.02) = 0.000% HN ILE 89 - HB3 GLU- 29 22.50 +/- 1.10 0.001% * 0.2303% (0.20 0.02 0.02) = 0.000% HN ILE 119 - HB3 GLU- 29 27.22 +/- 0.61 0.000% * 0.3088% (0.27 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.10 A, kept. Peak 2521 (7.77, 2.15, 30.04 ppm): 10 chemical-shift based assignments, quality = 0.687, support = 7.42, residual support = 83.7: O HN GLU- 36 - QB GLU- 36 2.17 +/- 0.09 99.879% * 99.0499% (0.69 7.42 83.74) = 100.000% kept HN THR 39 - QB GLU- 36 6.84 +/- 0.37 0.105% * 0.1081% (0.28 0.02 0.15) = 0.000% HN LYS+ 102 - QB GLU- 36 12.51 +/- 0.88 0.003% * 0.3372% (0.87 0.02 0.02) = 0.000% HN GLU- 36 - HB3 GLU- 29 10.10 +/- 0.51 0.011% * 0.0827% (0.21 0.02 0.02) = 0.000% HN THR 39 - HB3 GLU- 29 14.01 +/- 0.55 0.001% * 0.0335% (0.09 0.02 0.02) = 0.000% HN ASP- 105 - QB GLU- 36 17.86 +/- 0.55 0.000% * 0.0969% (0.25 0.02 0.02) = 0.000% HN LYS+ 102 - HB3 GLU- 29 18.92 +/- 1.34 0.000% * 0.1045% (0.27 0.02 0.02) = 0.000% HD1 TRP 87 - QB GLU- 36 22.68 +/- 1.15 0.000% * 0.1200% (0.31 0.02 0.02) = 0.000% HD1 TRP 87 - HB3 GLU- 29 19.64 +/- 1.55 0.000% * 0.0372% (0.10 0.02 0.02) = 0.000% HN ASP- 105 - HB3 GLU- 29 22.10 +/- 0.80 0.000% * 0.0300% (0.08 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 2522 (7.78, 2.46, 36.40 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 4.96, residual support = 83.7: HN GLU- 36 - HG2 GLU- 36 3.35 +/- 0.52 99.969% * 98.4358% (0.28 4.96 83.74) = 100.000% kept HN LYS+ 102 - HG2 GLU- 36 14.04 +/- 1.12 0.029% * 0.6403% (0.45 0.02 0.02) = 0.000% HN ASP- 105 - HG2 GLU- 36 20.06 +/- 0.83 0.003% * 0.9239% (0.65 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 2523 (7.77, 2.31, 36.40 ppm): 10 chemical-shift based assignments, quality = 0.687, support = 4.96, residual support = 83.7: HN GLU- 36 - HG3 GLU- 36 4.00 +/- 0.06 98.008% * 98.8383% (0.69 4.96 83.74) = 99.997% kept HN THR 39 - HG3 GLU- 36 8.32 +/- 1.18 1.821% * 0.1614% (0.28 0.02 0.15) = 0.003% HN LYS+ 102 - HG3 GLU- 36 14.86 +/- 1.15 0.041% * 0.5035% (0.87 0.02 0.02) = 0.000% HN GLU- 36 - QB MET 11 16.24 +/- 3.26 0.066% * 0.0497% (0.09 0.02 0.02) = 0.000% HN THR 39 - QB MET 11 16.66 +/- 2.81 0.053% * 0.0201% (0.03 0.02 0.02) = 0.000% HN ASP- 105 - HG3 GLU- 36 20.92 +/- 0.63 0.005% * 0.1447% (0.25 0.02 0.02) = 0.000% HD1 TRP 87 - HG3 GLU- 36 26.49 +/- 1.50 0.001% * 0.1792% (0.31 0.02 0.02) = 0.000% HN LYS+ 102 - QB MET 11 24.47 +/- 2.87 0.003% * 0.0627% (0.11 0.02 0.02) = 0.000% HN ASP- 105 - QB MET 11 27.20 +/- 2.39 0.001% * 0.0180% (0.03 0.02 0.02) = 0.000% HD1 TRP 87 - QB MET 11 31.74 +/- 2.76 0.000% * 0.0223% (0.04 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.05 A, kept. Peak 2524 (7.78, 4.10, 58.69 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 5.57, residual support = 83.7: O HN GLU- 36 - HA GLU- 36 2.87 +/- 0.01 99.983% * 98.6058% (0.28 5.57 83.74) = 100.000% kept HN LYS+ 102 - HA GLU- 36 12.49 +/- 0.92 0.016% * 0.5707% (0.45 0.02 0.02) = 0.000% HN ASP- 105 - HA GLU- 36 19.03 +/- 0.58 0.001% * 0.8235% (0.65 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 2525 (7.91, 4.03, 64.19 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.44, residual support = 25.4: O HN SER 37 - HB2 SER 37 3.42 +/- 0.44 99.991% * 98.6699% (0.98 3.44 25.44) = 100.000% kept HN CYS 21 - HB2 SER 37 17.07 +/- 0.77 0.007% * 0.2409% (0.41 0.02 0.02) = 0.000% HN ILE 119 - HB2 SER 37 22.40 +/- 0.98 0.002% * 0.5083% (0.87 0.02 0.02) = 0.000% HN ILE 89 - HB2 SER 37 29.35 +/- 0.94 0.000% * 0.5808% (0.99 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 2526 (8.29, 3.88, 64.19 ppm): 8 chemical-shift based assignments, quality = 0.543, support = 0.0199, residual support = 0.0199: HN GLN 30 - HB3 SER 37 10.52 +/- 0.71 48.063% * 12.9780% (0.47 0.02 0.02) = 49.634% kept HN GLU- 29 - HB3 SER 37 12.64 +/- 0.71 15.825% * 22.4691% (0.82 0.02 0.02) = 28.293% kept HN VAL 18 - QB SER 13 12.56 +/- 1.02 17.887% * 4.8772% (0.18 0.02 0.02) = 6.942% kept HN GLN 30 - QB SER 13 14.99 +/- 2.37 8.188% * 9.9312% (0.36 0.02 0.02) = 6.471% kept HN GLU- 29 - QB SER 13 16.77 +/- 2.48 3.980% * 17.1942% (0.63 0.02 0.02) = 5.446% kept HN VAL 18 - HB3 SER 37 14.99 +/- 0.95 5.804% * 6.3735% (0.23 0.02 0.02) = 2.944% kept HN ASP- 86 - HB3 SER 37 27.49 +/- 0.72 0.156% * 14.8290% (0.54 0.02 0.02) = 0.184% HN ASP- 86 - QB SER 13 29.92 +/- 2.13 0.097% * 11.3477% (0.41 0.02 0.02) = 0.087% Distance limit 3.73 A violated in 20 structures by 5.55 A, eliminated. Peak unassigned. Peak 2527 (7.88, 3.78, 58.04 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 6.07, residual support = 212.4: O HN LYS+ 38 - HA LYS+ 38 2.39 +/- 0.30 95.589% * 99.5704% (0.92 6.07 212.38) = 99.997% kept HN SER 37 - HA LYS+ 38 4.23 +/- 0.25 3.201% * 0.0886% (0.25 0.02 8.72) = 0.003% HN LYS+ 38 - HA GLU- 100 5.62 +/- 1.70 1.033% * 0.0198% (0.06 0.02 0.02) = 0.000% HN SER 37 - HA GLU- 100 7.24 +/- 1.51 0.158% * 0.0054% (0.02 0.02 0.02) = 0.000% HN LEU 31 - HA LYS+ 38 11.26 +/- 0.49 0.010% * 0.0548% (0.15 0.02 0.02) = 0.000% HN ASP- 62 - HA LYS+ 38 20.94 +/- 1.22 0.000% * 0.0703% (0.20 0.02 0.02) = 0.000% HN LEU 31 - HA GLU- 100 12.01 +/- 1.16 0.008% * 0.0033% (0.01 0.02 0.02) = 0.000% HN ARG+ 54 - HA LYS+ 38 29.60 +/- 0.58 0.000% * 0.1729% (0.49 0.02 0.02) = 0.000% HN ASP- 62 - HA GLU- 100 20.50 +/- 0.74 0.000% * 0.0042% (0.01 0.02 0.02) = 0.000% HN ARG+ 54 - HA GLU- 100 28.65 +/- 0.65 0.000% * 0.0104% (0.03 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.03 A, kept. Peak 2528 (7.75, 3.78, 58.04 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 6.0, residual support = 28.8: O HN THR 39 - HA LYS+ 38 3.32 +/- 0.11 76.054% * 98.8330% (0.92 6.01 28.77) = 99.980% kept HN GLU- 36 - HA LYS+ 38 5.76 +/- 0.32 2.890% * 0.3373% (0.95 0.02 0.63) = 0.013% HN THR 39 - HA GLU- 100 5.06 +/- 1.10 9.844% * 0.0199% (0.06 0.02 0.02) = 0.003% HN LYS+ 102 - HA GLU- 100 4.68 +/- 0.21 10.151% * 0.0173% (0.05 0.02 0.02) = 0.002% HN LYS+ 102 - HA LYS+ 38 8.51 +/- 2.40 0.592% * 0.2855% (0.80 0.02 0.02) = 0.002% HN GLU- 36 - HA GLU- 100 8.08 +/- 0.98 0.460% * 0.0204% (0.06 0.02 0.02) = 0.000% HN TRP 27 - HA LYS+ 38 17.12 +/- 0.33 0.004% * 0.1216% (0.34 0.02 0.02) = 0.000% HD1 TRP 87 - HA LYS+ 38 24.81 +/- 1.45 0.000% * 0.3373% (0.95 0.02 0.02) = 0.000% HN TRP 27 - HA GLU- 100 17.75 +/- 1.04 0.003% * 0.0073% (0.02 0.02 0.02) = 0.000% HD1 TRP 87 - HA GLU- 100 23.54 +/- 1.02 0.001% * 0.0204% (0.06 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2529 (7.91, 2.18, 29.57 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 0.02, residual support = 8.72: HN SER 37 - HB2 LYS+ 38 4.58 +/- 0.18 99.965% * 32.1378% (1.00 0.02 8.72) = 99.983% kept HN CYS 21 - HB2 LYS+ 38 19.32 +/- 2.58 0.024% * 10.9869% (0.34 0.02 0.02) = 0.008% HN ILE 119 - HB2 LYS+ 38 21.56 +/- 1.73 0.010% * 25.7912% (0.80 0.02 0.02) = 0.008% HN ILE 89 - HB2 LYS+ 38 29.68 +/- 1.95 0.001% * 31.0842% (0.97 0.02 0.02) = 0.001% Distance limit 3.64 A violated in 20 structures by 0.94 A, eliminated. Peak unassigned. Peak 2530 (7.77, 2.18, 29.57 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 5.55, residual support = 28.8: HN THR 39 - HB2 LYS+ 38 3.41 +/- 0.81 96.103% * 98.1598% (0.45 5.55 28.77) = 99.971% kept HN GLU- 36 - HB2 LYS+ 38 6.32 +/- 0.52 3.472% * 0.6838% (0.87 0.02 0.63) = 0.025% HN LYS+ 102 - HB2 LYS+ 38 9.82 +/- 1.07 0.425% * 0.7727% (0.98 0.02 0.02) = 0.003% HD1 TRP 87 - HB2 LYS+ 38 26.21 +/- 1.89 0.001% * 0.3837% (0.49 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 5 structures by 0.46 A, kept. Peak 2531 (7.89, 1.32, 25.69 ppm): 8 chemical-shift based assignments, quality = 0.783, support = 5.78, residual support = 204.0: HN LYS+ 38 - HG2 LYS+ 38 3.37 +/- 0.17 87.974% * 75.1649% (0.80 5.85 212.38) = 95.883% kept HN SER 37 - HG2 LYS+ 38 4.75 +/- 0.04 11.586% * 24.5020% (0.38 4.07 8.72) = 4.116% kept HN LYS+ 38 - HG2 LYS+ 99 8.79 +/- 0.78 0.331% * 0.0700% (0.22 0.02 0.02) = 0.000% HN SER 37 - HG2 LYS+ 99 10.48 +/- 0.74 0.109% * 0.0328% (0.10 0.02 0.02) = 0.000% HN ARG+ 54 - HG2 LYS+ 38 31.07 +/- 2.03 0.000% * 0.1095% (0.34 0.02 0.02) = 0.000% HN ILE 89 - HG2 LYS+ 38 29.51 +/- 1.11 0.000% * 0.0715% (0.22 0.02 0.02) = 0.000% HN ARG+ 54 - HG2 LYS+ 99 27.48 +/- 0.40 0.000% * 0.0298% (0.09 0.02 0.02) = 0.000% HN ILE 89 - HG2 LYS+ 99 28.23 +/- 0.48 0.000% * 0.0195% (0.06 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2532 (7.89, 1.26, 25.69 ppm): 8 chemical-shift based assignments, quality = 0.775, support = 5.31, residual support = 200.1: HN LYS+ 38 - HG3 LYS+ 38 3.87 +/- 0.13 84.487% * 72.5983% (0.80 5.37 212.38) = 93.968% kept HN SER 37 - HG3 LYS+ 38 5.23 +/- 0.33 14.500% * 27.1501% (0.38 4.29 8.72) = 6.031% kept HN LYS+ 38 - HG3 LYS+ 99 8.75 +/- 0.80 0.748% * 0.0282% (0.08 0.02 0.02) = 0.000% HN SER 37 - HG3 LYS+ 99 10.36 +/- 0.83 0.263% * 0.0132% (0.04 0.02 0.02) = 0.000% HN ARG+ 54 - HG3 LYS+ 38 30.80 +/- 2.79 0.000% * 0.1151% (0.34 0.02 0.02) = 0.000% HN ILE 89 - HG3 LYS+ 38 29.33 +/- 1.68 0.000% * 0.0752% (0.22 0.02 0.02) = 0.000% HN ARG+ 54 - HG3 LYS+ 99 26.55 +/- 0.62 0.001% * 0.0120% (0.04 0.02 0.02) = 0.000% HN ILE 89 - HG3 LYS+ 99 27.68 +/- 0.60 0.001% * 0.0078% (0.02 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.10 A, kept. Peak 2533 (7.75, 4.27, 62.55 ppm): 12 chemical-shift based assignments, quality = 0.959, support = 3.9, residual support = 38.7: O HN THR 39 - HA THR 39 2.78 +/- 0.05 96.724% * 79.4489% (0.97 3.92 38.95) = 99.363% kept HN LYS+ 102 - HA ILE 103 5.10 +/- 0.19 2.615% * 18.7481% (0.24 3.72 22.36) = 0.634% HN GLU- 36 - HA THR 39 7.77 +/- 1.39 0.493% * 0.3766% (0.90 0.02 0.15) = 0.002% HN LYS+ 102 - HA THR 39 8.35 +/- 0.52 0.144% * 0.3049% (0.73 0.02 0.02) = 0.001% HN THR 39 - HA ILE 103 12.15 +/- 0.46 0.014% * 0.1339% (0.32 0.02 0.02) = 0.000% HN GLU- 36 - HA ILE 103 14.96 +/- 0.64 0.004% * 0.1244% (0.30 0.02 0.02) = 0.000% HN TRP 27 - HA THR 39 17.71 +/- 0.90 0.002% * 0.1726% (0.41 0.02 0.02) = 0.000% HD1 TRP 87 - HA ILE 103 18.55 +/- 0.74 0.001% * 0.1360% (0.32 0.02 0.02) = 0.000% HD1 TRP 87 - HA THR 39 24.96 +/- 1.06 0.000% * 0.4116% (0.98 0.02 0.02) = 0.000% HN TRP 27 - HA ILE 103 18.19 +/- 0.82 0.001% * 0.0570% (0.14 0.02 0.02) = 0.000% HN ALA 91 - HA ILE 103 21.25 +/- 1.32 0.001% * 0.0214% (0.05 0.02 0.02) = 0.000% HN ALA 91 - HA THR 39 28.38 +/- 1.28 0.000% * 0.0648% (0.15 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 2534 (8.87, 4.27, 62.55 ppm): 4 chemical-shift based assignments, quality = 0.566, support = 4.13, residual support = 24.9: O HN LEU 40 - HA THR 39 2.85 +/- 0.41 96.901% * 99.1573% (0.57 4.13 24.88) = 99.990% kept HN GLY 101 - HA THR 39 6.72 +/- 0.53 1.235% * 0.5142% (0.61 0.02 0.02) = 0.007% HN GLY 101 - HA ILE 103 5.81 +/- 0.23 1.805% * 0.1699% (0.20 0.02 0.02) = 0.003% HN LEU 40 - HA ILE 103 10.30 +/- 0.25 0.058% * 0.1586% (0.19 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 5 structures by 0.20 A, kept. Peak 2535 (7.75, 3.86, 70.88 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 3.92, residual support = 39.0: O HN THR 39 - HB THR 39 2.62 +/- 0.39 99.647% * 98.3530% (0.97 3.92 38.95) = 99.998% kept HN GLU- 36 - HB THR 39 7.15 +/- 0.33 0.289% * 0.4662% (0.90 0.02 0.15) = 0.001% HN LYS+ 102 - HB THR 39 9.83 +/- 0.62 0.062% * 0.3774% (0.73 0.02 0.02) = 0.000% HN TRP 27 - HB THR 39 16.55 +/- 1.29 0.002% * 0.2137% (0.41 0.02 0.02) = 0.000% HD1 TRP 87 - HB THR 39 24.66 +/- 1.22 0.000% * 0.5095% (0.98 0.02 0.02) = 0.000% HN ALA 91 - HB THR 39 28.07 +/- 1.54 0.000% * 0.0802% (0.15 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.04 A, kept. Peak 2536 (8.88, 3.86, 70.88 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 4.0, residual support = 24.9: HN LEU 40 - HB THR 39 3.42 +/- 0.28 99.301% * 99.9108% (0.98 4.00 24.88) = 99.999% kept HN GLY 101 - HB THR 39 8.01 +/- 0.48 0.699% * 0.0892% (0.18 0.02 0.02) = 0.001% Distance limit 3.73 A violated in 0 structures by 0.01 A, kept. Peak 2539 (8.16, 1.26, 21.81 ppm): 15 chemical-shift based assignments, quality = 0.591, support = 0.0199, residual support = 0.0199: HN LEU 71 - QG2 THR 39 3.71 +/- 1.68 98.637% * 9.9077% (0.60 0.02 0.02) = 99.252% kept HN GLU- 114 - QB ALA 91 14.32 +/- 0.61 0.213% * 6.6763% (0.40 0.02 0.02) = 0.145% HN THR 118 - QG2 THR 39 15.31 +/- 0.40 0.169% * 8.1660% (0.49 0.02 0.02) = 0.140% HN PHE 60 - QB ALA 91 13.01 +/- 0.83 0.383% * 2.3233% (0.14 0.02 0.02) = 0.090% HN GLN 116 - QB ALA 91 15.71 +/- 0.35 0.117% * 5.6891% (0.34 0.02 0.02) = 0.067% HN GLN 116 - QG2 THR 39 17.76 +/- 0.42 0.055% * 12.0477% (0.72 0.02 0.02) = 0.067% HN GLU- 114 - QG2 THR 39 19.38 +/- 0.38 0.039% * 14.1381% (0.85 0.02 0.02) = 0.056% HN PHE 60 - QG2 THR 39 14.62 +/- 0.98 0.110% * 4.9200% (0.30 0.02 0.02) = 0.055% HN LEU 71 - QG2 THR 23 16.63 +/- 0.38 0.092% * 5.5597% (0.33 0.02 0.02) = 0.052% HN THR 118 - QB ALA 91 16.58 +/- 0.71 0.087% * 3.8562% (0.23 0.02 0.02) = 0.034% HN LEU 71 - QB ALA 91 20.20 +/- 0.75 0.029% * 4.6786% (0.28 0.02 0.02) = 0.014% HN PHE 60 - QG2 THR 23 18.30 +/- 0.51 0.046% * 2.7609% (0.17 0.02 0.02) = 0.013% HN GLU- 114 - QG2 THR 23 25.24 +/- 0.46 0.007% * 7.9335% (0.48 0.02 0.02) = 0.006% HN GLN 116 - QG2 THR 23 24.84 +/- 0.45 0.008% * 6.7605% (0.41 0.02 0.02) = 0.005% HN THR 118 - QG2 THR 23 24.48 +/- 0.47 0.009% * 4.5823% (0.28 0.02 0.02) = 0.004% Distance limit 3.30 A violated in 5 structures by 0.83 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2540 (8.89, 1.26, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.663, support = 3.94, residual support = 24.9: HN LEU 40 - QG2 THR 39 2.18 +/- 0.54 99.999% * 99.4783% (0.66 3.94 24.88) = 100.000% kept HN LEU 40 - QG2 THR 23 19.35 +/- 0.49 0.001% * 0.2833% (0.37 0.02 0.02) = 0.000% HN LEU 40 - QB ALA 91 21.97 +/- 1.08 0.000% * 0.2384% (0.31 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2541 (7.74, 1.25, 21.56 ppm): 24 chemical-shift based assignments, quality = 0.583, support = 3.63, residual support = 16.9: O HN ALA 91 - QB ALA 91 2.49 +/- 0.30 83.256% * 58.5541% (0.61 3.62 14.35) = 89.494% kept HN THR 39 - QG2 THR 39 3.51 +/- 0.41 14.975% * 38.2089% (0.38 3.79 38.95) = 10.504% kept HN TRP 27 - QG2 THR 23 5.58 +/- 0.45 1.298% * 0.0518% (0.10 0.02 2.16) = 0.001% HD1 TRP 87 - QB ALA 91 9.01 +/- 1.05 0.038% * 0.4080% (0.76 0.02 0.02) = 0.000% HN GLU- 36 - QG2 THR 39 7.46 +/- 0.57 0.149% * 0.0946% (0.18 0.02 0.15) = 0.000% HN LYS+ 102 - QG2 THR 39 7.88 +/- 1.35 0.247% * 0.0561% (0.11 0.02 0.02) = 0.000% HE3 TRP 87 - QB ALA 91 11.47 +/- 1.42 0.009% * 0.1331% (0.25 0.02 0.02) = 0.000% HN ALA 61 - QB ALA 91 14.42 +/- 1.22 0.004% * 0.2809% (0.53 0.02 0.02) = 0.000% HN TRP 27 - QG2 THR 39 14.42 +/- 1.12 0.003% * 0.2327% (0.44 0.02 0.02) = 0.000% HN TRP 27 - QB ALA 91 16.71 +/- 0.83 0.001% * 0.4928% (0.92 0.02 0.02) = 0.000% HD1 TRP 87 - QG2 THR 23 11.43 +/- 1.44 0.010% * 0.0429% (0.08 0.02 0.02) = 0.000% HN ALA 61 - QG2 THR 39 14.49 +/- 1.14 0.003% * 0.1326% (0.25 0.02 0.02) = 0.000% HN ALA 91 - QG2 THR 23 15.41 +/- 0.87 0.002% * 0.0340% (0.06 0.02 0.02) = 0.000% HD1 TRP 87 - QG2 THR 39 20.61 +/- 0.99 0.000% * 0.1927% (0.36 0.02 0.02) = 0.000% HN THR 39 - QB ALA 91 23.64 +/- 1.39 0.000% * 0.4275% (0.80 0.02 0.02) = 0.000% HE3 TRP 87 - QG2 THR 23 14.56 +/- 1.73 0.002% * 0.0140% (0.03 0.02 0.02) = 0.000% HN LYS+ 102 - QB ALA 91 21.35 +/- 1.95 0.000% * 0.1189% (0.22 0.02 0.02) = 0.000% HN THR 39 - QG2 THR 23 18.94 +/- 0.56 0.001% * 0.0449% (0.08 0.02 0.02) = 0.000% HN GLU- 36 - QG2 THR 23 16.74 +/- 0.52 0.001% * 0.0211% (0.04 0.02 0.02) = 0.000% HN ALA 91 - QG2 THR 39 23.08 +/- 1.20 0.000% * 0.1529% (0.29 0.02 0.02) = 0.000% HN GLU- 36 - QB ALA 91 24.39 +/- 1.33 0.000% * 0.2004% (0.38 0.02 0.02) = 0.000% HN ALA 61 - QG2 THR 23 18.14 +/- 0.64 0.001% * 0.0295% (0.06 0.02 0.02) = 0.000% HE3 TRP 87 - QG2 THR 39 22.73 +/- 1.34 0.000% * 0.0629% (0.12 0.02 0.02) = 0.000% HN LYS+ 102 - QG2 THR 23 20.89 +/- 1.00 0.000% * 0.0125% (0.02 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 2542 (8.47, 1.25, 21.56 ppm): 15 chemical-shift based assignments, quality = 0.867, support = 3.55, residual support = 14.2: HN MET 92 - QB ALA 91 2.89 +/- 0.65 98.988% * 96.9887% (0.87 3.55 14.21) = 99.995% kept HN THR 46 - QB ALA 91 7.51 +/- 0.49 0.719% * 0.6171% (0.98 0.02 0.02) = 0.005% HN LYS+ 74 - QG2 THR 23 9.54 +/- 0.42 0.150% * 0.0574% (0.09 0.02 0.02) = 0.000% HN LYS+ 74 - QB ALA 91 13.70 +/- 0.35 0.016% * 0.5461% (0.87 0.02 0.02) = 0.000% HN LYS+ 74 - QG2 THR 39 12.58 +/- 1.37 0.031% * 0.2579% (0.41 0.02 0.02) = 0.000% HN LYS+ 112 - QB ALA 91 12.65 +/- 0.38 0.027% * 0.2148% (0.34 0.02 0.02) = 0.000% HN THR 46 - QG2 THR 23 11.52 +/- 0.43 0.046% * 0.0649% (0.10 0.02 0.02) = 0.000% HN THR 46 - QG2 THR 39 17.43 +/- 1.01 0.004% * 0.2914% (0.46 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 39 16.47 +/- 1.89 0.007% * 0.1564% (0.25 0.02 0.02) = 0.000% HN MET 92 - QG2 THR 23 16.38 +/- 1.55 0.009% * 0.0574% (0.09 0.02 0.02) = 0.000% HN MET 92 - QG2 THR 39 21.55 +/- 0.92 0.001% * 0.2579% (0.41 0.02 0.02) = 0.000% HN LYS+ 112 - QG2 THR 39 21.21 +/- 0.42 0.001% * 0.1014% (0.16 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 23 21.82 +/- 3.64 0.001% * 0.0348% (0.06 0.02 0.02) = 0.000% HN MET 11 - QB ALA 91 32.41 +/- 2.34 0.000% * 0.3312% (0.53 0.02 0.02) = 0.000% HN LYS+ 112 - QG2 THR 23 24.56 +/- 0.55 0.000% * 0.0226% (0.04 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.18 A, kept. Peak 2543 (4.39, 0.98, 24.07 ppm): 9 chemical-shift based assignments, quality = 0.722, support = 4.9, residual support = 49.1: HA LYS+ 99 - QD2 LEU 40 2.21 +/- 0.55 62.682% * 46.2248% (0.80 4.08 16.08) = 59.689% kept HA LEU 40 - QD2 LEU 40 2.38 +/- 0.42 37.288% * 52.4792% (0.61 6.11 97.94) = 40.311% kept HA ASN 35 - QD2 LEU 40 8.47 +/- 1.09 0.019% * 0.2613% (0.92 0.02 0.02) = 0.000% HA LEU 123 - QD2 LEU 40 9.87 +/- 0.86 0.007% * 0.2805% (0.99 0.02 0.02) = 0.000% HA GLU- 15 - QD2 LEU 40 12.25 +/- 0.89 0.002% * 0.1164% (0.41 0.02 0.02) = 0.000% HA ILE 56 - QD2 LEU 40 14.09 +/- 0.48 0.001% * 0.2677% (0.95 0.02 0.02) = 0.000% HA PRO 58 - QD2 LEU 40 14.32 +/- 0.36 0.001% * 0.1269% (0.45 0.02 0.02) = 0.000% HA ASP- 113 - QD2 LEU 40 15.85 +/- 0.45 0.000% * 0.1269% (0.45 0.02 0.02) = 0.000% HA SER 13 - QD2 LEU 40 16.63 +/- 1.07 0.000% * 0.1164% (0.41 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 2544 (4.40, 0.91, 26.66 ppm): 11 chemical-shift based assignments, quality = 0.972, support = 4.26, residual support = 95.6: HA LEU 40 - QD1 LEU 40 3.69 +/- 0.47 71.003% * 90.8845% (0.99 4.35 97.94) = 97.157% kept HA LYS+ 99 - QD1 LEU 40 4.40 +/- 0.51 27.296% * 6.9026% (0.31 1.06 16.08) = 2.837% kept HA LEU 123 - QD1 LEU 40 8.49 +/- 1.15 0.818% * 0.2556% (0.61 0.02 0.02) = 0.003% HA ASN 35 - QD1 LEU 40 9.60 +/- 1.43 0.292% * 0.1889% (0.45 0.02 0.02) = 0.001% HA GLU- 15 - QD1 LEU 40 10.59 +/- 0.83 0.139% * 0.3779% (0.90 0.02 0.02) = 0.001% HA GLN 17 - QD1 LEU 40 9.94 +/- 0.40 0.205% * 0.1301% (0.31 0.02 0.02) = 0.000% HA PRO 58 - QD1 LEU 40 12.80 +/- 0.25 0.046% * 0.3890% (0.92 0.02 0.02) = 0.000% HA SER 37 - QD1 LEU 40 10.71 +/- 0.29 0.128% * 0.1301% (0.31 0.02 0.02) = 0.000% HA ILE 56 - QD1 LEU 40 13.23 +/- 0.39 0.038% * 0.2051% (0.49 0.02 0.02) = 0.000% HA SER 13 - QD1 LEU 40 15.12 +/- 0.86 0.017% * 0.3779% (0.90 0.02 0.02) = 0.000% HA THR 46 - QD1 LEU 40 14.88 +/- 0.50 0.017% * 0.1582% (0.38 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.05 A, kept. Peak 2545 (2.77, 0.91, 26.66 ppm): 5 chemical-shift based assignments, quality = 0.681, support = 0.0198, residual support = 0.0198: T HB3 HIS 122 - QD1 LEU 40 4.91 +/- 1.26 83.375% * 81.4215% (0.69 10.00 0.02 0.02) = 99.153% kept QE LYS+ 121 - QD1 LEU 40 8.19 +/- 2.10 11.810% * 4.0433% (0.34 1.00 0.02 0.02) = 0.697% QE LYS+ 74 - QD1 LEU 40 9.48 +/- 0.84 4.622% * 2.0759% (0.18 1.00 0.02 0.02) = 0.140% HB3 ASP- 78 - QD1 LEU 40 20.20 +/- 0.62 0.036% * 10.6304% (0.90 1.00 0.02 0.02) = 0.006% QB CYS 50 - QD1 LEU 40 15.83 +/- 0.56 0.156% * 1.8289% (0.15 1.00 0.02 0.02) = 0.004% Distance limit 3.65 A violated in 13 structures by 1.33 A, eliminated. Peak unassigned. Peak 2546 (7.18, 0.91, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.875, support = 0.0199, residual support = 0.0199: QD PHE 59 - QD1 LEU 40 8.37 +/- 0.31 71.924% * 23.0961% (0.84 0.02 0.02) = 68.888% kept HE21 GLN 30 - QD1 LEU 40 10.45 +/- 1.09 22.180% * 27.6510% (1.00 0.02 0.02) = 25.433% kept HD1 TRP 27 - QD1 LEU 40 12.96 +/- 0.94 5.647% * 23.0961% (0.84 0.02 0.02) = 5.409% kept HH2 TRP 49 - QD1 LEU 40 21.68 +/- 1.03 0.249% * 26.1568% (0.95 0.02 0.02) = 0.270% Distance limit 3.68 A violated in 20 structures by 4.22 A, eliminated. Peak unassigned. Peak 2547 (7.18, 0.98, 24.07 ppm): 4 chemical-shift based assignments, quality = 0.88, support = 0.0199, residual support = 0.0199: QD PHE 59 - QD2 LEU 40 9.18 +/- 0.39 62.828% * 23.0961% (0.84 0.02 0.02) = 59.747% kept HE21 GLN 30 - QD2 LEU 40 10.81 +/- 1.12 25.886% * 27.6510% (1.00 0.02 0.02) = 29.471% kept HD1 TRP 27 - QD2 LEU 40 12.27 +/- 0.58 10.891% * 23.0961% (0.84 0.02 0.02) = 10.357% kept HH2 TRP 49 - QD2 LEU 40 21.59 +/- 1.03 0.395% * 26.1568% (0.95 0.02 0.02) = 0.426% Distance limit 3.50 A violated in 20 structures by 4.95 A, eliminated. Peak unassigned. Peak 2548 (9.01, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 4.44, residual support = 20.4: HN VAL 41 - QD2 LEU 40 2.36 +/- 0.48 100.000% *100.0000% (0.73 4.44 20.44) = 100.000% kept Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 2549 (9.69, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.48, residual support = 9.68: HN LEU 98 - QD2 LEU 40 2.31 +/- 0.44 100.000% *100.0000% (0.97 4.48 9.68) = 100.000% kept Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2550 (8.88, 1.48, 42.31 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 5.0, residual support = 97.9: O HN LEU 40 - HB3 LEU 40 2.70 +/- 0.31 98.662% * 99.8735% (0.98 5.00 97.94) = 99.999% kept HN GLY 101 - HB3 LEU 40 6.92 +/- 1.30 1.336% * 0.0713% (0.18 0.02 0.02) = 0.001% HN LEU 40 - HB3 LEU 115 18.22 +/- 0.69 0.001% * 0.0468% (0.12 0.02 0.02) = 0.000% HN GLY 101 - HB3 LEU 115 19.45 +/- 0.72 0.001% * 0.0084% (0.02 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2551 (8.89, 1.94, 42.31 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 5.1, residual support = 97.9: O HN LEU 40 - HB2 LEU 40 2.50 +/- 0.32 99.796% * 99.9638% (0.76 5.10 97.94) = 100.000% kept HN LEU 40 - HB2 LEU 67 7.69 +/- 1.05 0.204% * 0.0362% (0.07 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 2552 (0.17, 1.94, 42.31 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 3.99, residual support = 32.9: QG2 VAL 70 - HB2 LEU 40 2.87 +/- 0.63 73.997% * 99.9538% (0.80 3.99 32.92) = 99.984% kept QG2 VAL 70 - HB2 LEU 67 3.75 +/- 0.58 26.003% * 0.0462% (0.07 0.02 0.41) = 0.016% Distance limit 3.44 A violated in 0 structures by 0.01 A, kept. Peak 2553 (0.18, 1.48, 42.31 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.99, residual support = 32.9: T QG2 VAL 70 - HB3 LEU 40 2.52 +/- 0.73 99.978% * 99.8828% (0.98 10.00 3.99 32.92) = 100.000% kept T QG2 VAL 70 - HB3 LEU 115 12.11 +/- 0.48 0.022% * 0.1172% (0.12 10.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.01 A, kept. Peak 2554 (4.37, 1.46, 26.98 ppm): 21 chemical-shift based assignments, quality = 0.276, support = 4.72, residual support = 86.3: O T HA LEU 40 - HG LEU 40 3.31 +/- 0.32 56.338% * 57.6637% (0.18 10.00 5.24 97.94) = 86.214% kept HA LYS+ 99 - HG LEU 40 4.06 +/- 0.33 17.447% * 25.2171% (0.98 1.00 1.56 16.08) = 11.676% kept HA ASP- 113 - HG LEU 115 5.08 +/- 1.10 7.524% * 10.3027% (0.53 1.00 1.17 0.02) = 2.057% kept HA ILE 56 - HG LEU 115 5.21 +/- 0.71 5.821% * 0.1654% (0.50 1.00 0.02 0.02) = 0.026% HA PHE 59 - HG LEU 115 5.11 +/- 1.04 12.506% * 0.0650% (0.20 1.00 0.02 16.25) = 0.022% T HA ASN 35 - HG LEU 40 10.50 +/- 1.17 0.068% * 2.9529% (0.90 10.00 0.02 0.02) = 0.005% HA LEU 123 - HG LEU 40 11.11 +/- 1.03 0.059% * 0.2516% (0.76 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG LEU 73 10.92 +/- 0.35 0.042% * 0.0602% (0.18 1.00 0.02 0.02) = 0.000% HA ASN 35 - HG LEU 73 11.05 +/- 0.73 0.044% * 0.0551% (0.17 1.00 0.02 0.02) = 0.000% HA PHE 59 - HG LEU 40 13.60 +/- 0.67 0.013% * 0.1123% (0.34 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG LEU 115 14.27 +/- 0.60 0.008% * 0.1457% (0.44 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG LEU 73 9.32 +/- 0.34 0.110% * 0.0108% (0.03 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG LEU 40 16.89 +/- 0.57 0.003% * 0.2856% (0.87 1.00 0.02 0.02) = 0.000% T HA LEU 40 - HG LEU 115 19.06 +/- 0.75 0.001% * 0.3339% (0.10 10.00 0.02 0.02) = 0.000% HA ASP- 113 - HG LEU 40 19.28 +/- 0.47 0.001% * 0.3039% (0.92 1.00 0.02 0.02) = 0.000% T HA ASN 35 - HG LEU 115 25.87 +/- 1.49 0.000% * 1.7096% (0.52 10.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG LEU 115 19.20 +/- 0.79 0.001% * 0.1869% (0.57 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG LEU 73 16.61 +/- 0.54 0.004% * 0.0532% (0.16 1.00 0.02 0.02) = 0.000% HA PHE 59 - HG LEU 73 15.40 +/- 0.65 0.006% * 0.0209% (0.06 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG LEU 73 18.93 +/- 0.71 0.002% * 0.0469% (0.14 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG LEU 73 22.98 +/- 0.50 0.000% * 0.0567% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 2556 (0.18, 1.46, 26.98 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 4.02, residual support = 32.9: T QG2 VAL 70 - HG LEU 40 2.60 +/- 0.74 98.950% * 99.2404% (0.98 10.00 4.02 32.92) = 99.998% kept T QG2 VAL 70 - HG LEU 73 6.55 +/- 0.38 1.039% * 0.1850% (0.18 10.00 0.02 0.02) = 0.002% T QG2 VAL 70 - HG LEU 115 13.65 +/- 0.83 0.012% * 0.5746% (0.57 10.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.09 A, kept. Peak 2557 (0.17, 0.91, 26.66 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 3.47, residual support = 32.9: QG2 VAL 70 - QD1 LEU 40 1.72 +/- 0.08 100.000% *100.0000% (0.80 3.47 32.92) = 100.000% kept Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 2558 (0.20, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 4.49, residual support = 32.9: QG2 VAL 70 - QD2 LEU 40 3.15 +/- 0.43 100.000% *100.0000% (0.53 4.49 32.92) = 100.000% kept Distance limit 3.12 A violated in 0 structures by 0.19 A, kept. Peak 2559 (0.66, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.154, support = 0.02, residual support = 0.02: QG2 ILE 19 - QD2 LEU 40 10.27 +/- 0.78 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 2.53 A violated in 20 structures by 7.74 A, eliminated. Peak unassigned. Peak 2560 (1.47, 0.98, 24.07 ppm): 9 chemical-shift based assignments, quality = 0.679, support = 4.18, residual support = 97.9: O T HG LEU 40 - QD2 LEU 40 2.10 +/- 0.02 71.848% * 70.8563% (0.65 10.00 3.97 97.94) = 86.980% kept O HB3 LEU 40 - QD2 LEU 40 2.64 +/- 0.52 27.979% * 27.2352% (0.90 1.00 5.55 97.94) = 13.019% kept HG LEU 67 - QD2 LEU 40 7.19 +/- 1.51 0.092% * 0.0837% (0.76 1.00 0.02 0.02) = 0.000% T HG LEU 73 - QD2 LEU 40 7.97 +/- 0.72 0.031% * 0.2168% (0.20 10.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD2 LEU 40 7.66 +/- 1.03 0.038% * 0.0305% (0.28 1.00 0.02 0.02) = 0.000% T HG LEU 115 - QD2 LEU 40 13.49 +/- 0.62 0.001% * 1.0929% (1.00 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD2 LEU 40 12.01 +/- 0.62 0.002% * 0.3045% (0.28 10.00 0.02 0.02) = 0.000% QB ALA 120 - QD2 LEU 40 10.00 +/- 0.50 0.006% * 0.1093% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD2 LEU 40 11.90 +/- 0.70 0.002% * 0.0709% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 2561 (1.75, 0.98, 24.07 ppm): 6 chemical-shift based assignments, quality = 0.254, support = 2.41, residual support = 16.1: T HB2 LYS+ 99 - QD2 LEU 40 3.00 +/- 0.67 50.213% * 55.3730% (0.28 10.00 2.58 16.08) = 55.816% kept T HB3 LYS+ 99 - QD2 LEU 40 3.01 +/- 0.73 49.640% * 44.3392% (0.22 10.00 2.20 16.08) = 44.184% kept HB VAL 43 - QD2 LEU 40 7.70 +/- 0.64 0.136% * 0.0747% (0.38 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QD2 LEU 40 11.37 +/- 0.52 0.011% * 0.0307% (0.15 1.00 0.02 0.02) = 0.000% HB ILE 89 - QD2 LEU 40 18.28 +/- 0.50 0.001% * 0.1208% (0.61 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD2 LEU 40 21.47 +/- 0.69 0.000% * 0.0615% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 2562 (3.47, 0.98, 24.07 ppm): 4 chemical-shift based assignments, quality = 0.291, support = 0.0198, residual support = 0.0198: HB2 HIS 122 - QD2 LEU 40 6.10 +/- 0.81 81.519% * 19.5836% (0.31 0.02 0.02) = 87.994% kept HA LEU 63 - QD2 LEU 40 8.00 +/- 0.34 17.966% * 11.1120% (0.18 0.02 0.02) = 11.004% kept HA LYS+ 112 - QD2 LEU 40 15.12 +/- 0.47 0.391% * 35.9222% (0.57 0.02 0.02) = 0.774% HB2 HIS 22 - QD2 LEU 40 18.78 +/- 0.66 0.124% * 33.3822% (0.53 0.02 0.02) = 0.228% Distance limit 3.46 A violated in 20 structures by 2.42 A, eliminated. Peak unassigned. Peak 2563 (3.02, 0.98, 24.07 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 4.51, residual support = 16.1: QE LYS+ 99 - QD2 LEU 40 3.21 +/- 0.62 99.050% * 98.7733% (0.69 4.51 16.08) = 99.994% kept QE LYS+ 102 - QD2 LEU 40 8.10 +/- 0.89 0.495% * 0.6379% (1.00 0.02 0.02) = 0.003% QE LYS+ 38 - QD2 LEU 40 9.11 +/- 1.08 0.454% * 0.5888% (0.92 0.02 0.02) = 0.003% Distance limit 3.86 A violated in 0 structures by 0.01 A, kept. Peak 2564 (2.37, 0.98, 24.07 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 1.14, residual support = 1.56: T HB3 PHE 97 - QD2 LEU 40 3.27 +/- 0.49 96.918% * 99.3129% (0.84 10.00 1.14 1.56) = 99.994% kept HB2 GLU- 100 - QD2 LEU 40 6.42 +/- 0.41 2.948% * 0.2063% (0.99 1.00 0.02 0.02) = 0.006% QG GLN 32 - QD2 LEU 40 11.53 +/- 0.87 0.090% * 0.0710% (0.34 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - QD2 LEU 40 14.47 +/- 0.50 0.018% * 0.1969% (0.95 1.00 0.02 0.02) = 0.000% QG GLU- 79 - QD2 LEU 40 15.96 +/- 1.21 0.012% * 0.1347% (0.65 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - QD2 LEU 40 14.94 +/- 0.63 0.015% * 0.0781% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 1 structures by 0.03 A, kept. Peak 2565 (1.95, 0.91, 26.66 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 4.44, residual support = 97.9: O T HB2 LEU 40 - QD1 LEU 40 2.58 +/- 0.51 93.142% * 99.2435% (0.84 10.00 4.44 97.94) = 99.965% kept T HB2 LEU 67 - QD1 LEU 40 4.59 +/- 0.88 6.599% * 0.4885% (0.41 10.00 0.02 0.02) = 0.035% HB VAL 18 - QD1 LEU 40 9.24 +/- 1.32 0.111% * 0.0816% (0.69 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QD1 LEU 40 8.80 +/- 0.69 0.140% * 0.0533% (0.45 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - QD1 LEU 40 14.03 +/- 0.95 0.007% * 0.0235% (0.20 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD1 LEU 40 18.99 +/- 0.38 0.001% * 0.1097% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.07 A, kept. Peak 2566 (1.96, 0.98, 24.07 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 5.29, residual support = 97.9: O HB2 LEU 40 - QD2 LEU 40 2.81 +/- 0.40 99.020% * 88.3843% (0.34 1.00 5.30 97.94) = 99.910% kept T HB2 LEU 67 - QD2 LEU 40 6.77 +/- 0.89 0.891% * 8.7702% (0.90 10.00 0.02 0.02) = 0.089% HB VAL 18 - QD2 LEU 40 10.71 +/- 1.57 0.068% * 0.9779% (1.00 1.00 0.02 0.02) = 0.001% HB2 LEU 115 - QD2 LEU 40 12.86 +/- 0.64 0.016% * 0.5145% (0.53 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QD2 LEU 40 16.26 +/- 0.55 0.004% * 0.4760% (0.49 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD2 LEU 40 19.87 +/- 0.52 0.001% * 0.8770% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2567 (1.47, 0.91, 26.66 ppm): 9 chemical-shift based assignments, quality = 0.837, support = 3.79, residual support = 97.9: O T HB3 LEU 40 - QD1 LEU 40 2.41 +/- 0.30 33.113% * 84.9086% (0.90 10.00 3.60 97.94) = 76.090% kept O HG LEU 40 - QD1 LEU 40 2.10 +/- 0.01 65.392% * 13.4951% (0.65 1.00 4.41 97.94) = 23.882% kept T HG LEU 67 - QD1 LEU 40 5.18 +/- 1.49 1.438% * 0.7235% (0.76 10.00 0.02 0.02) = 0.028% T HB3 LEU 115 - QD1 LEU 40 11.23 +/- 0.58 0.003% * 0.6125% (0.65 10.00 0.02 0.02) = 0.000% QB ALA 120 - QD1 LEU 40 9.27 +/- 0.73 0.010% * 0.0945% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 73 - QD1 LEU 40 7.86 +/- 0.82 0.032% * 0.0187% (0.20 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 LEU 40 9.80 +/- 0.84 0.008% * 0.0263% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 115 - QD1 LEU 40 12.70 +/- 0.60 0.001% * 0.0945% (1.00 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD1 LEU 40 11.16 +/- 0.62 0.003% * 0.0263% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 2568 (0.91, 1.94, 42.31 ppm): 6 chemical-shift based assignments, quality = 0.99, support = 4.44, residual support = 97.5: O T QD1 LEU 40 - HB2 LEU 40 2.58 +/- 0.51 60.197% * 98.0055% (1.00 10.00 4.44 97.94) = 98.927% kept O QD2 LEU 67 - HB2 LEU 67 2.91 +/- 0.37 35.841% * 1.7761% (0.08 1.00 4.38 60.17) = 1.067% kept T QD1 LEU 40 - HB2 LEU 67 4.59 +/- 0.88 3.534% * 0.0903% (0.09 10.00 0.02 0.02) = 0.005% QD2 LEU 67 - HB2 LEU 40 6.45 +/- 1.16 0.426% * 0.0879% (0.90 1.00 0.02 0.02) = 0.001% QG1 VAL 108 - HB2 LEU 40 16.66 +/- 0.29 0.001% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB2 LEU 67 16.89 +/- 0.70 0.001% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 2569 (0.91, 1.48, 42.31 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.6, residual support = 97.9: O T QD1 LEU 40 - HB3 LEU 40 2.41 +/- 0.30 99.401% * 99.7412% (1.00 10.00 3.60 97.94) = 100.000% kept QD2 LEU 67 - HB3 LEU 40 6.51 +/- 1.58 0.530% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% T QD1 LEU 40 - HB3 LEU 115 11.23 +/- 0.58 0.013% * 0.1170% (0.12 10.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB3 LEU 115 9.00 +/- 0.25 0.047% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% QD2 LEU 67 - HB3 LEU 115 12.18 +/- 1.27 0.008% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB3 LEU 40 16.38 +/- 0.29 0.001% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 2570 (0.99, 1.46, 26.98 ppm): 21 chemical-shift based assignments, quality = 0.867, support = 3.97, residual support = 97.9: O T QD2 LEU 40 - HG LEU 40 2.10 +/- 0.02 91.899% * 96.1741% (0.87 10.00 3.97 97.94) = 99.962% kept T QD1 LEU 67 - HG LEU 40 4.93 +/- 1.62 3.598% * 0.9261% (0.84 10.00 0.02 0.02) = 0.038% QD1 ILE 119 - HG LEU 115 4.26 +/- 0.78 4.131% * 0.0112% (0.10 1.00 0.02 9.33) = 0.001% T QD2 LEU 40 - HG LEU 73 7.97 +/- 0.72 0.038% * 0.1793% (0.16 10.00 0.02 0.02) = 0.000% T QD1 LEU 67 - HG LEU 73 9.02 +/- 1.05 0.020% * 0.1727% (0.16 10.00 0.02 0.02) = 0.000% T QD1 LEU 67 - HG LEU 115 11.99 +/- 1.46 0.004% * 0.5362% (0.48 10.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG LEU 40 8.44 +/- 0.43 0.023% * 0.0805% (0.73 1.00 0.02 0.02) = 0.000% T QD2 LEU 40 - HG LEU 115 13.49 +/- 0.62 0.001% * 0.5568% (0.50 10.00 0.02 0.02) = 0.000% QD2 LEU 71 - HG LEU 73 5.96 +/- 0.57 0.199% * 0.0036% (0.03 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG LEU 73 7.94 +/- 0.44 0.035% * 0.0179% (0.16 1.00 0.02 0.48) = 0.000% QD2 LEU 71 - HG LEU 40 8.30 +/- 0.77 0.028% * 0.0194% (0.18 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 74 - HG LEU 40 16.03 +/- 1.12 0.001% * 0.6725% (0.61 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 74 - HG LEU 115 15.79 +/- 1.10 0.001% * 0.3893% (0.35 10.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG LEU 73 9.58 +/- 0.27 0.010% * 0.0125% (0.11 1.00 0.02 41.13) = 0.000% QD1 ILE 119 - HG LEU 40 10.74 +/- 0.58 0.005% * 0.0194% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG LEU 40 14.84 +/- 1.11 0.001% * 0.0962% (0.87 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG LEU 115 13.60 +/- 0.50 0.001% * 0.0466% (0.42 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG LEU 73 11.91 +/- 0.51 0.003% * 0.0150% (0.14 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG LEU 115 16.88 +/- 0.71 0.000% * 0.0557% (0.50 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - HG LEU 73 13.43 +/- 0.56 0.001% * 0.0036% (0.03 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HG LEU 115 17.91 +/- 0.98 0.000% * 0.0112% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.56 A violated in 0 structures by 0.00 A, kept. Peak 2571 (0.56, 0.76, 22.78 ppm): 18 chemical-shift based assignments, quality = 0.86, support = 3.79, residual support = 69.1: O T QG2 VAL 41 - QG1 VAL 41 2.09 +/- 0.02 61.127% * 91.1004% (0.87 10.00 3.88 71.36) = 95.705% kept QD2 LEU 98 - QG1 VAL 41 2.37 +/- 0.50 38.162% * 6.5447% (0.69 1.00 1.81 19.00) = 4.292% kept T QD1 LEU 73 - QG1 VAL 41 5.25 +/- 0.45 0.253% * 0.3242% (0.31 10.00 0.02 0.58) = 0.001% T QD1 LEU 63 - QG2 VAL 18 6.21 +/- 0.67 0.112% * 0.2477% (0.24 10.00 0.02 0.02) = 0.000% T QG2 VAL 41 - QG2 VAL 18 7.87 +/- 0.51 0.023% * 0.6962% (0.66 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - QG2 VAL 18 7.06 +/- 0.33 0.043% * 0.2477% (0.24 10.00 0.02 0.02) = 0.000% T QD1 LEU 63 - QG1 VAL 41 8.12 +/- 0.31 0.019% * 0.3242% (0.31 10.00 0.02 0.02) = 0.000% T QD2 LEU 98 - QD2 LEU 104 6.01 +/- 0.42 0.126% * 0.0387% (0.04 10.00 0.02 6.25) = 0.000% QD2 LEU 63 - QG2 VAL 18 6.93 +/- 0.56 0.057% * 0.0720% (0.69 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - QG1 VAL 41 8.85 +/- 0.99 0.013% * 0.0942% (0.90 1.00 0.02 0.02) = 0.000% T QG2 VAL 41 - QD2 LEU 104 8.16 +/- 0.58 0.021% * 0.0489% (0.05 10.00 0.02 0.02) = 0.000% QD2 LEU 98 - QG2 VAL 18 10.02 +/- 0.78 0.006% * 0.0551% (0.52 1.00 0.02 0.02) = 0.000% T QD1 LEU 63 - QD2 LEU 104 8.54 +/- 0.72 0.017% * 0.0174% (0.02 10.00 0.02 0.02) = 0.000% QD1 LEU 80 - QG2 VAL 18 10.93 +/- 1.06 0.004% * 0.0551% (0.52 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - QG1 VAL 41 12.75 +/- 0.62 0.001% * 0.0721% (0.69 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - QD2 LEU 104 8.73 +/- 0.91 0.014% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - QD2 LEU 104 11.14 +/- 0.74 0.003% * 0.0174% (0.02 10.00 0.02 0.02) = 0.000% T QD1 LEU 80 - QD2 LEU 104 17.89 +/- 0.98 0.000% * 0.0387% (0.04 10.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2572 (1.30, 0.55, 21.65 ppm): 6 chemical-shift based assignments, quality = 0.175, support = 1.31, residual support = 9.14: QB ALA 34 - QG2 VAL 41 2.42 +/- 0.61 99.775% * 82.2322% (0.18 1.31 9.14) = 99.994% kept HG2 LYS+ 38 - QG2 VAL 41 8.74 +/- 0.78 0.080% * 1.9946% (0.28 0.02 0.02) = 0.002% QG2 THR 77 - QG2 VAL 41 11.71 +/- 0.59 0.022% * 6.7861% (0.95 0.02 0.02) = 0.002% HG2 LYS+ 99 - QG2 VAL 41 8.47 +/- 0.44 0.102% * 1.4197% (0.20 0.02 0.02) = 0.002% QG2 THR 23 - QG2 VAL 41 11.58 +/- 0.38 0.020% * 3.2162% (0.45 0.02 0.02) = 0.001% QB ALA 88 - QG2 VAL 41 16.81 +/- 0.86 0.002% * 4.3511% (0.61 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.03 A, kept. Peak 2573 (1.42, 0.55, 21.65 ppm): 13 chemical-shift based assignments, quality = 0.333, support = 1.04, residual support = 14.5: T QB LEU 98 - QG2 VAL 41 4.98 +/- 0.45 8.008% * 91.1896% (0.34 10.00 1.25 19.00) = 75.745% kept HG LEU 73 - QG2 VAL 41 3.16 +/- 0.53 90.444% * 2.5788% (0.31 1.00 0.39 0.58) = 24.192% kept HG12 ILE 19 - QG2 VAL 41 7.98 +/- 0.88 0.752% * 0.4262% (1.00 1.00 0.02 0.02) = 0.033% HB3 LEU 67 - QG2 VAL 41 8.55 +/- 0.57 0.348% * 0.2934% (0.69 1.00 0.02 0.02) = 0.011% T HB2 LEU 80 - QG2 VAL 41 12.80 +/- 0.64 0.024% * 3.4201% (0.80 10.00 0.02 0.02) = 0.009% HB3 LYS+ 74 - QG2 VAL 41 9.70 +/- 0.48 0.127% * 0.2591% (0.61 1.00 0.02 0.02) = 0.003% QB ALA 61 - QG2 VAL 41 11.46 +/- 0.39 0.058% * 0.3568% (0.84 1.00 0.02 0.02) = 0.002% HG LEU 80 - QG2 VAL 41 12.74 +/- 0.59 0.030% * 0.4122% (0.97 1.00 0.02 0.02) = 0.001% HG2 LYS+ 102 - QG2 VAL 41 10.45 +/- 0.69 0.119% * 0.0951% (0.22 1.00 0.02 0.02) = 0.001% QG LYS+ 66 - QG2 VAL 41 12.43 +/- 0.41 0.036% * 0.2079% (0.49 1.00 0.02 0.02) = 0.001% QB ALA 110 - QG2 VAL 41 14.26 +/- 0.71 0.013% * 0.4187% (0.98 1.00 0.02 0.02) = 0.001% HD3 LYS+ 121 - QG2 VAL 41 14.27 +/- 1.96 0.018% * 0.2763% (0.65 1.00 0.02 0.02) = 0.001% QB ALA 12 - QG2 VAL 41 13.48 +/- 1.48 0.024% * 0.0659% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 1 structures by 0.20 A, kept. Peak 2574 (8.98, 0.55, 21.65 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 0.02, residual support = 0.02: HN LYS+ 106 - QG2 VAL 41 11.76 +/- 0.65 100.000% *100.0000% (0.53 0.02 0.02) = 100.000% kept Distance limit 2.92 A violated in 20 structures by 8.85 A, eliminated. Peak unassigned. Peak 2575 (9.01, 1.84, 34.57 ppm): 1 chemical-shift based assignment, quality = 0.472, support = 4.37, residual support = 71.4: O HN VAL 41 - HB VAL 41 3.31 +/- 0.21 100.000% *100.0000% (0.47 4.37 71.36) = 100.000% kept Distance limit 3.35 A violated in 0 structures by 0.07 A, kept. Peak 2577 (9.70, 0.76, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 3.38, residual support = 19.0: HN LEU 98 - QG1 VAL 41 3.79 +/- 0.12 85.907% * 99.5189% (0.98 3.38 19.00) = 99.994% kept HN LEU 98 - QD2 LEU 104 5.44 +/- 0.67 13.945% * 0.0316% (0.05 0.02 6.25) = 0.005% HN LEU 98 - QG2 VAL 18 11.15 +/- 0.57 0.148% * 0.4495% (0.75 0.02 0.02) = 0.001% Distance limit 3.63 A violated in 0 structures by 0.16 A, kept. Peak 2578 (7.28, 1.84, 34.57 ppm): 4 chemical-shift based assignments, quality = 0.586, support = 0.0198, residual support = 0.0198: QD PHE 60 - HB VAL 41 10.25 +/- 0.65 58.055% * 34.1212% (0.66 0.02 0.02) = 74.787% kept QE PHE 59 - HB VAL 41 11.32 +/- 0.57 32.422% * 12.0603% (0.23 0.02 0.02) = 14.763% kept HN LYS+ 66 - HB VAL 41 14.16 +/- 0.45 8.679% * 29.5320% (0.57 0.02 0.02) = 9.676% kept HN LYS+ 81 - HB VAL 41 20.71 +/- 0.56 0.844% * 24.2865% (0.47 0.02 0.02) = 0.774% Distance limit 3.58 A violated in 20 structures by 5.76 A, eliminated. Peak unassigned. Peak 2579 (8.94, 4.88, 60.22 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 5.05, residual support = 22.9: O HN VAL 42 - HA VAL 41 2.19 +/- 0.02 99.587% * 99.2408% (0.98 5.06 22.88) = 99.998% kept HN LEU 73 - HA VAL 41 5.60 +/- 0.22 0.371% * 0.3926% (0.98 0.02 0.58) = 0.001% HN ILE 19 - HA VAL 41 8.17 +/- 0.45 0.040% * 0.2430% (0.61 0.02 0.02) = 0.000% HN LYS+ 106 - HA VAL 41 13.15 +/- 0.14 0.002% * 0.1236% (0.31 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 2580 (9.17, 4.44, 60.39 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 5.05, residual support = 41.6: O HN VAL 43 - HA VAL 42 2.22 +/- 0.04 100.000% * 99.9069% (0.90 5.05 41.64) = 100.000% kept HN VAL 43 - HA PHE 55 17.28 +/- 0.46 0.000% * 0.0931% (0.21 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 2581 (0.28, 0.55, 21.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2582 (0.09, 0.55, 21.65 ppm): 3 chemical-shift based assignments, quality = 0.34, support = 0.02, residual support = 0.02: QD2 LEU 31 - QG2 VAL 41 2.59 +/- 0.66 99.924% * 16.0745% (0.34 0.02 0.02) = 99.807% kept QG2 VAL 83 - QG2 VAL 41 10.34 +/- 0.64 0.049% * 37.7342% (0.80 0.02 0.02) = 0.114% QD1 ILE 89 - QG2 VAL 41 11.65 +/- 0.90 0.027% * 46.1912% (0.98 0.02 0.02) = 0.079% Distance limit 2.90 A violated in 3 structures by 0.18 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2583 (1.82, 1.39, 32.90 ppm): 18 chemical-shift based assignments, quality = 0.808, support = 0.0196, residual support = 21.4: T HB VAL 41 - HB VAL 42 6.11 +/- 0.28 49.203% * 26.8420% (0.84 10.00 0.02 22.88) = 93.082% kept HB2 LEU 71 - HB VAL 42 6.83 +/- 0.25 25.367% * 1.3538% (0.42 1.00 0.02 2.30) = 2.420% kept QB LYS+ 66 - HB VAL 42 8.52 +/- 0.61 7.167% * 2.7752% (0.87 1.00 0.02 0.02) = 1.402% kept T QB LYS+ 102 - HB VAL 42 11.94 +/- 0.52 0.897% * 17.9927% (0.56 10.00 0.02 0.02) = 1.137% kept HB3 PRO 52 - HB2 LYS+ 112 9.09 +/- 1.35 6.769% * 1.1905% (0.37 1.00 0.02 0.02) = 0.568% HG12 ILE 103 - HB VAL 42 10.13 +/- 0.70 2.690% * 2.4126% (0.75 1.00 0.02 0.02) = 0.457% HG2 PRO 93 - HB2 LYS+ 112 9.49 +/- 0.50 3.642% * 1.7026% (0.53 1.00 0.02 0.02) = 0.437% QB LYS+ 65 - HB VAL 42 9.99 +/- 0.33 2.641% * 1.4633% (0.46 1.00 0.02 0.02) = 0.272% HG LEU 123 - HB VAL 42 12.61 +/- 0.85 0.691% * 1.6870% (0.53 1.00 0.02 0.02) = 0.082% HG2 PRO 93 - HB VAL 42 15.46 +/- 0.79 0.199% * 2.4126% (0.75 1.00 0.02 0.02) = 0.034% QB LYS+ 66 - HB2 LYS+ 112 15.19 +/- 0.55 0.217% * 1.9585% (0.61 1.00 0.02 0.02) = 0.030% T HB VAL 41 - HB2 LYS+ 112 23.63 +/- 0.56 0.015% * 18.9430% (0.59 10.00 0.02 0.02) = 0.020% T QB LYS+ 102 - HB2 LYS+ 112 22.93 +/- 0.42 0.018% * 12.6979% (0.40 10.00 0.02 0.02) = 0.016% HG LEU 123 - HB2 LYS+ 112 15.81 +/- 1.01 0.182% * 1.1905% (0.37 1.00 0.02 0.02) = 0.015% QB LYS+ 65 - HB2 LYS+ 112 15.65 +/- 0.64 0.186% * 1.0327% (0.32 1.00 0.02 0.02) = 0.014% HB3 PRO 52 - HB VAL 42 17.95 +/- 1.04 0.083% * 1.6870% (0.53 1.00 0.02 0.02) = 0.010% HG12 ILE 103 - HB2 LYS+ 112 21.67 +/- 0.66 0.026% * 1.7026% (0.53 1.00 0.02 0.02) = 0.003% HB2 LEU 71 - HB2 LYS+ 112 25.10 +/- 0.38 0.010% * 0.9554% (0.30 1.00 0.02 0.02) = 0.001% Distance limit 3.19 A violated in 20 structures by 2.41 A, eliminated. Peak unassigned. Peak 2584 (8.96, 0.15, 20.83 ppm): 4 chemical-shift based assignments, quality = 0.641, support = 5.14, residual support = 81.1: HN VAL 42 - QG2 VAL 42 2.74 +/- 0.27 83.651% * 70.8269% (0.64 5.36 87.14) = 92.846% kept HN LEU 73 - QG2 VAL 42 4.44 +/- 1.31 15.821% * 28.8512% (0.64 2.18 2.71) = 7.153% kept HN LYS+ 106 - QG2 VAL 42 8.41 +/- 0.97 0.202% * 0.2641% (0.64 0.02 0.02) = 0.001% HN ILE 19 - QG2 VAL 42 7.11 +/- 1.22 0.326% * 0.0578% (0.14 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 2585 (9.17, 0.15, 20.83 ppm): 1 chemical-shift based assignment, quality = 0.718, support = 5.15, residual support = 41.6: HN VAL 43 - QG2 VAL 42 3.84 +/- 0.21 100.000% *100.0000% (0.72 5.15 41.64) = 100.000% kept Distance limit 3.74 A violated in 0 structures by 0.15 A, kept. Peak 2586 (4.44, 0.37, 21.48 ppm): 14 chemical-shift based assignments, quality = 0.962, support = 3.99, residual support = 86.8: O T HA VAL 42 - QG1 VAL 42 2.33 +/- 0.20 91.547% * 91.5402% (0.97 10.00 4.00 87.14) = 99.654% kept HA THR 46 - QB ALA 47 3.80 +/- 0.05 5.353% * 5.4057% (0.44 1.00 2.60 12.64) = 0.344% HA GLN 90 - QB ALA 47 4.37 +/- 0.62 2.976% * 0.0297% (0.31 1.00 0.02 0.02) = 0.001% T HA GLN 17 - QG1 VAL 42 9.12 +/- 0.53 0.033% * 0.5552% (0.59 10.00 0.02 0.02) = 0.000% T HA PHE 55 - QB ALA 47 10.54 +/- 0.99 0.014% * 0.4476% (0.47 10.00 0.02 0.02) = 0.000% T HA PHE 55 - QG1 VAL 42 12.81 +/- 0.43 0.004% * 0.5183% (0.55 10.00 0.02 0.02) = 0.000% T HA VAL 42 - QB ALA 47 14.73 +/- 0.17 0.002% * 0.7905% (0.83 10.00 0.02 0.02) = 0.000% HA THR 46 - QG1 VAL 42 9.98 +/- 0.46 0.018% * 0.0482% (0.51 1.00 0.02 0.02) = 0.000% HA ALA 110 - QB ALA 47 9.17 +/- 0.44 0.030% * 0.0220% (0.23 1.00 0.02 0.02) = 0.000% HA ALA 110 - QG1 VAL 42 9.84 +/- 0.46 0.019% * 0.0255% (0.27 1.00 0.02 0.02) = 0.000% T HA GLN 17 - QB ALA 47 16.94 +/- 0.59 0.001% * 0.4795% (0.51 10.00 0.02 0.02) = 0.000% HA SER 37 - QG1 VAL 42 14.11 +/- 0.23 0.002% * 0.0555% (0.59 1.00 0.02 0.02) = 0.000% HA GLN 90 - QG1 VAL 42 15.90 +/- 0.73 0.001% * 0.0344% (0.36 1.00 0.02 0.02) = 0.000% HA SER 37 - QB ALA 47 25.80 +/- 0.34 0.000% * 0.0479% (0.51 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 2587 (7.28, 0.37, 21.48 ppm): 8 chemical-shift based assignments, quality = 0.889, support = 1.89, residual support = 6.03: QD PHE 60 - QG1 VAL 42 3.80 +/- 0.88 49.238% * 89.7274% (0.93 2.00 6.48) = 93.053% kept QE PHE 59 - QG1 VAL 42 3.70 +/- 0.51 49.997% * 6.5864% (0.33 0.42 0.02) = 6.936% kept HN LYS+ 66 - QG1 VAL 42 7.78 +/- 0.31 0.458% * 0.7766% (0.81 0.02 0.02) = 0.007% QD PHE 60 - QB ALA 47 9.63 +/- 0.58 0.140% * 0.7749% (0.80 0.02 0.02) = 0.002% HN LYS+ 81 - QB ALA 47 10.11 +/- 0.92 0.118% * 0.5515% (0.57 0.02 0.02) = 0.001% QE PHE 59 - QB ALA 47 11.66 +/- 0.47 0.041% * 0.2739% (0.28 0.02 0.02) = 0.000% HN LYS+ 81 - QG1 VAL 42 17.00 +/- 0.54 0.004% * 0.6387% (0.66 0.02 0.02) = 0.000% HN LYS+ 66 - QB ALA 47 18.05 +/- 0.68 0.003% * 0.6707% (0.70 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 1 structures by 0.23 A, kept. Peak 2588 (8.96, 0.37, 21.48 ppm): 8 chemical-shift based assignments, quality = 0.773, support = 5.03, residual support = 77.6: HN VAL 42 - QG1 VAL 42 3.75 +/- 0.08 68.110% * 76.4889% (0.77 5.46 87.14) = 88.759% kept HN LEU 73 - QG1 VAL 42 4.41 +/- 0.53 29.446% * 22.3915% (0.77 1.60 2.71) = 11.233% kept HN LYS+ 106 - QG1 VAL 42 7.45 +/- 0.32 1.207% * 0.2800% (0.77 0.02 0.02) = 0.006% HN ILE 19 - QG1 VAL 42 7.44 +/- 0.57 1.157% * 0.0612% (0.17 0.02 0.02) = 0.001% HN LEU 73 - QB ALA 47 13.29 +/- 0.18 0.035% * 0.2418% (0.67 0.02 0.02) = 0.000% HN VAL 42 - QB ALA 47 15.77 +/- 0.18 0.013% * 0.2418% (0.67 0.02 0.02) = 0.000% HN LYS+ 106 - QB ALA 47 15.88 +/- 0.29 0.012% * 0.2418% (0.67 0.02 0.02) = 0.000% HN ILE 19 - QB ALA 47 14.65 +/- 0.34 0.019% * 0.0529% (0.15 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.03 A, kept. Peak 2589 (9.19, 0.37, 21.48 ppm): 4 chemical-shift based assignments, quality = 0.397, support = 5.15, residual support = 41.6: HN VAL 43 - QG1 VAL 42 2.57 +/- 0.44 99.981% * 99.3964% (0.40 5.15 41.64) = 100.000% kept HN VAL 43 - QB ALA 47 13.10 +/- 0.22 0.008% * 0.3335% (0.34 0.02 0.02) = 0.000% HN VAL 24 - QB ALA 47 13.61 +/- 0.70 0.007% * 0.1252% (0.13 0.02 0.02) = 0.000% HN VAL 24 - QG1 VAL 42 14.29 +/- 0.62 0.004% * 0.1449% (0.15 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 2590 (9.40, 0.37, 21.48 ppm): 2 chemical-shift based assignments, quality = 0.432, support = 0.0199, residual support = 0.0199: HN LEU 104 - QG1 VAL 42 7.00 +/- 0.50 99.707% * 53.6601% (0.43 0.02 0.02) = 99.747% kept HN LEU 104 - QB ALA 47 18.76 +/- 0.32 0.293% * 46.3399% (0.37 0.02 0.02) = 0.253% Distance limit 3.65 A violated in 20 structures by 3.35 A, eliminated. Peak unassigned. Peak 2591 (6.65, 0.37, 21.60 ppm): 6 chemical-shift based assignments, quality = 0.292, support = 3.92, residual support = 15.4: HN TRP 49 - QB ALA 47 2.54 +/- 0.13 99.912% * 95.2806% (0.29 3.92 15.39) = 99.999% kept HE22 GLN 30 - QG1 VAL 42 9.26 +/- 0.75 0.054% * 0.8768% (0.53 0.02 0.02) = 0.001% HD22 ASN 69 - QG1 VAL 42 10.27 +/- 1.15 0.030% * 1.0085% (0.61 0.02 0.02) = 0.000% HE22 GLN 30 - QB ALA 47 15.46 +/- 0.76 0.002% * 1.1447% (0.69 0.02 0.02) = 0.000% HN TRP 49 - QG1 VAL 42 15.92 +/- 0.42 0.002% * 0.3727% (0.22 0.02 0.02) = 0.000% HD22 ASN 69 - QB ALA 47 23.32 +/- 0.92 0.000% * 1.3167% (0.79 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 2592 (7.03, 0.37, 21.60 ppm): 4 chemical-shift based assignments, quality = 0.401, support = 2.3, residual support = 9.65: O HN ALA 47 - QB ALA 47 2.35 +/- 0.09 93.457% * 62.6230% (0.39 2.36 9.98) = 96.181% kept QD PHE 95 - QG1 VAL 42 4.23 +/- 0.61 6.503% * 35.7273% (0.70 0.75 1.49) = 3.818% kept QD PHE 95 - QB ALA 47 8.87 +/- 0.46 0.035% * 1.2439% (0.91 0.02 0.02) = 0.001% HN ALA 47 - QG1 VAL 42 11.89 +/- 0.45 0.006% * 0.4059% (0.30 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 2593 (1.37, 0.76, 21.16 ppm): 15 chemical-shift based assignments, quality = 0.612, support = 3.73, residual support = 33.8: HB VAL 42 - QG1 VAL 43 5.06 +/- 0.20 9.023% * 65.9145% (0.62 1.00 4.67 41.64) = 75.631% kept T HB3 LEU 73 - QG1 VAL 43 4.53 +/- 1.17 43.769% * 3.1385% (0.69 10.00 0.02 8.37) = 17.469% kept HB3 ASP- 44 - QG1 VAL 43 6.78 +/- 0.22 1.508% * 27.9200% (0.34 1.00 3.62 15.38) = 5.355% kept HG LEU 98 - QG1 VAL 43 4.47 +/- 1.11 44.343% * 0.2657% (0.58 1.00 0.02 0.02) = 1.498% kept HG3 LYS+ 106 - QG1 VAL 43 8.54 +/- 1.00 0.533% * 0.3885% (0.85 1.00 0.02 0.02) = 0.026% HG3 LYS+ 33 - QG1 VAL 43 10.08 +/- 0.72 0.156% * 0.2491% (0.54 1.00 0.02 0.02) = 0.005% HB2 LEU 63 - QG1 VAL 43 9.06 +/- 0.45 0.288% * 0.1142% (0.25 1.00 0.02 0.02) = 0.004% HG3 LYS+ 102 - QG1 VAL 43 11.60 +/- 1.18 0.079% * 0.3288% (0.72 1.00 0.02 0.02) = 0.003% HB3 PRO 93 - QG1 VAL 43 11.22 +/- 0.62 0.077% * 0.3288% (0.72 1.00 0.02 0.02) = 0.003% QB ALA 84 - QG1 VAL 43 11.15 +/- 0.27 0.075% * 0.3139% (0.69 1.00 0.02 0.02) = 0.003% HB3 LEU 80 - QG1 VAL 43 10.77 +/- 0.58 0.098% * 0.0813% (0.18 1.00 0.02 0.02) = 0.001% HG3 LYS+ 65 - QG1 VAL 43 13.86 +/- 0.58 0.021% * 0.2821% (0.62 1.00 0.02 0.02) = 0.001% QB ALA 124 - QG1 VAL 43 15.27 +/- 0.88 0.013% * 0.2161% (0.47 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QG1 VAL 43 17.56 +/- 0.39 0.005% * 0.3562% (0.78 1.00 0.02 0.02) = 0.000% QB ALA 12 - QG1 VAL 43 15.79 +/- 1.80 0.012% * 0.1024% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 1 structures by 0.18 A, kept. Peak 2594 (6.33, 0.76, 21.16 ppm): 2 chemical-shift based assignments, quality = 0.282, support = 1.85, residual support = 8.95: T HH2 TRP 27 - QG1 VAL 43 2.60 +/- 0.46 71.587% * 48.5104% (0.31 10.00 1.38 8.95) = 70.359% kept T HZ3 TRP 27 - QG1 VAL 43 3.22 +/- 0.88 28.413% * 51.4896% (0.22 10.00 2.96 8.95) = 29.641% kept Distance limit 2.87 A violated in 0 structures by 0.04 A, kept. Peak 2595 (9.17, 0.76, 21.16 ppm): 1 chemical-shift based assignment, quality = 0.804, support = 5.41, residual support = 60.8: HN VAL 43 - QG1 VAL 43 2.52 +/- 0.46 100.000% *100.0000% (0.80 5.41 60.79) = 100.000% kept Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2596 (8.80, 0.06, 21.48 ppm): 8 chemical-shift based assignments, quality = 0.384, support = 3.67, residual support = 15.4: HN ASP- 44 - QG2 VAL 43 2.82 +/- 0.25 89.951% * 80.4612% (0.39 3.71 15.38) = 97.821% kept HN ASN 28 - QD2 LEU 31 4.62 +/- 0.73 9.013% * 17.8511% (0.18 1.76 18.58) = 2.175% kept HN ASN 28 - QG2 VAL 43 7.75 +/- 0.66 0.315% * 0.7077% (0.63 0.02 0.02) = 0.003% HN ASP- 44 - QD2 LEU 31 7.28 +/- 0.60 0.461% * 0.1245% (0.11 0.02 0.02) = 0.001% HN GLU- 25 - QG2 VAL 43 9.62 +/- 0.44 0.066% * 0.4033% (0.36 0.02 0.02) = 0.000% HN GLU- 25 - QD2 LEU 31 8.24 +/- 0.60 0.173% * 0.1157% (0.10 0.02 0.02) = 0.000% HN ASN 69 - QG2 VAL 43 13.94 +/- 0.54 0.007% * 0.2615% (0.23 0.02 0.02) = 0.000% HN ASN 69 - QD2 LEU 31 12.65 +/- 0.83 0.013% * 0.0750% (0.07 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.01 A, kept. Peak 2597 (9.17, 1.77, 34.62 ppm): 1 chemical-shift based assignment, quality = 0.866, support = 4.24, residual support = 60.8: O HN VAL 43 - HB VAL 43 2.76 +/- 0.19 100.000% *100.0000% (0.87 4.24 60.79) = 100.000% kept Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 2598 (9.31, 1.77, 34.62 ppm): 1 chemical-shift based assignment, quality = 0.508, support = 1.5, residual support = 16.4: HN MET 96 - HB VAL 43 3.70 +/- 0.18 100.000% *100.0000% (0.51 1.50 16.41) = 100.000% kept Distance limit 3.63 A violated in 0 structures by 0.11 A, kept. Peak 2599 (6.87, 1.34, 38.87 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 0.02, residual support = 13.5: T QD PHE 45 - HB3 ASP- 44 4.48 +/- 0.11 100.000% *100.0000% (0.80 10.00 0.02 13.50) = 100.000% kept Distance limit 3.71 A violated in 19 structures by 0.77 A, eliminated. Peak unassigned. Peak 2600 (8.78, 1.34, 38.87 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 3.37, residual support = 35.1: O HN ASP- 44 - HB3 ASP- 44 3.61 +/- 0.15 99.974% * 99.1505% (0.98 3.37 35.12) = 100.000% kept HN GLU- 25 - HB3 ASP- 44 17.06 +/- 0.66 0.009% * 0.5800% (0.97 0.02 0.02) = 0.000% HN ASN 28 - HB3 ASP- 44 15.49 +/- 0.63 0.017% * 0.2695% (0.45 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.21 A, kept. Peak 2601 (4.92, 2.27, 38.87 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 2.0, residual support = 6.02: HA LYS+ 74 - HB2 ASP- 44 3.61 +/- 0.36 99.893% * 92.0172% (0.92 1.00 2.00 6.02) = 99.991% kept T HA MET 92 - HB2 ASP- 44 11.75 +/- 0.57 0.107% * 7.9828% (0.80 10.00 0.02 0.02) = 0.009% Distance limit 3.84 A violated in 0 structures by 0.02 A, kept. Peak 2602 (8.78, 2.27, 38.87 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 3.03, residual support = 35.1: O HN ASP- 44 - HB2 ASP- 44 2.57 +/- 0.23 99.994% * 99.0567% (0.98 3.03 35.12) = 100.000% kept HN GLU- 25 - HB2 ASP- 44 16.02 +/- 0.53 0.002% * 0.6441% (0.97 0.02 0.02) = 0.000% HN ASN 28 - HB2 ASP- 44 14.34 +/- 0.56 0.004% * 0.2992% (0.45 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 2603 (8.77, 4.29, 51.33 ppm): 4 chemical-shift based assignments, quality = 0.504, support = 3.9, residual support = 24.9: O HN ASP- 44 - HA ASP- 44 2.92 +/- 0.00 20.630% * 80.5033% (0.80 3.77 35.12) = 52.591% kept O HN PHE 45 - HA ASP- 44 2.33 +/- 0.01 79.340% * 18.8697% (0.18 4.04 13.50) = 47.408% kept HN ALA 110 - HA ASP- 44 8.85 +/- 0.50 0.028% * 0.1818% (0.34 0.02 0.02) = 0.000% HN GLU- 25 - HA ASP- 44 15.91 +/- 0.54 0.001% * 0.4452% (0.84 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 2604 (5.97, 4.29, 51.33 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 2.0, residual support = 4.72: HA PHE 95 - HA ASP- 44 2.34 +/- 0.33 100.000% *100.0000% (0.87 2.00 4.72) = 100.000% kept Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 2605 (3.96, 3.05, 39.30 ppm): 12 chemical-shift based assignments, quality = 0.647, support = 2.96, residual support = 27.2: T HB THR 94 - HB2 PHE 45 3.04 +/- 0.28 99.769% * 98.9931% (0.65 10.00 2.96 27.21) = 100.000% kept QB SER 48 - HB2 PHE 45 10.59 +/- 0.42 0.065% * 0.1169% (0.76 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 PHE 45 9.89 +/- 0.73 0.097% * 0.0522% (0.34 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 PHE 45 13.49 +/- 0.32 0.015% * 0.1477% (0.97 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 PHE 45 13.16 +/- 0.44 0.017% * 0.0745% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 PHE 45 12.44 +/- 0.26 0.025% * 0.0268% (0.18 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 PHE 45 18.85 +/- 0.65 0.002% * 0.1413% (0.92 1.00 0.02 0.02) = 0.000% QB SER 117 - HB2 PHE 45 15.60 +/- 0.41 0.006% * 0.0382% (0.25 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB2 PHE 45 20.49 +/- 0.41 0.001% * 0.1448% (0.95 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 PHE 45 20.89 +/- 0.52 0.001% * 0.1477% (0.97 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 PHE 45 20.15 +/- 0.28 0.001% * 0.0866% (0.57 1.00 0.02 0.02) = 0.000% HA GLN 32 - HB2 PHE 45 20.29 +/- 0.73 0.001% * 0.0303% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2606 (1.28, 3.05, 39.30 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 1.83, residual support = 8.42: QG2 THR 77 - HB2 PHE 45 3.82 +/- 0.07 93.297% * 94.3271% (0.45 1.83 8.42) = 99.922% kept QG2 ILE 56 - HB2 PHE 45 6.13 +/- 0.62 6.460% * 1.0282% (0.45 0.02 0.02) = 0.075% QG2 THR 23 - HB2 PHE 45 13.53 +/- 0.51 0.048% * 2.1695% (0.95 0.02 0.02) = 0.001% QB ALA 88 - HB2 PHE 45 11.12 +/- 0.32 0.158% * 0.3539% (0.15 0.02 0.02) = 0.001% QB ALA 34 - HB2 PHE 45 14.30 +/- 0.32 0.034% * 1.4836% (0.65 0.02 0.02) = 0.001% HG3 LYS+ 38 - HB2 PHE 45 23.24 +/- 1.82 0.002% * 0.6377% (0.28 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.19 A, kept. Peak 2607 (0.63, 3.05, 39.30 ppm): 3 chemical-shift based assignments, quality = 0.996, support = 0.02, residual support = 3.78: T QG2 ILE 89 - HB2 PHE 45 4.79 +/- 0.17 97.704% * 93.0844% (1.00 10.00 0.02 3.79) = 99.870% kept QG1 VAL 83 - HB2 PHE 45 9.17 +/- 0.67 2.220% * 5.2817% (0.57 1.00 0.02 1.78) = 0.129% QD1 LEU 104 - HB2 PHE 45 15.88 +/- 0.36 0.076% * 1.6338% (0.18 1.00 0.02 0.02) = 0.001% Distance limit 3.58 A violated in 19 structures by 1.20 A, eliminated. Peak unassigned. Peak 2608 (1.31, 2.42, 39.30 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 2.25, residual support = 8.42: QG2 THR 77 - HB3 PHE 45 2.61 +/- 0.07 99.899% * 96.7442% (0.87 2.25 8.42) = 100.000% kept QB ALA 88 - HB3 PHE 45 10.32 +/- 0.29 0.027% * 0.9826% (0.99 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 PHE 45 9.08 +/- 0.94 0.068% * 0.1962% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 PHE 45 14.58 +/- 0.35 0.003% * 0.3721% (0.38 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 PHE 45 16.08 +/- 0.56 0.002% * 0.3060% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 PHE 45 21.62 +/- 0.35 0.000% * 0.6413% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 PHE 45 23.95 +/- 1.13 0.000% * 0.7576% (0.76 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2609 (0.64, 2.42, 39.30 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 0.02, residual support = 3.79: T QG2 ILE 89 - HB3 PHE 45 3.79 +/- 0.18 100.000% *100.0000% (0.69 10.00 0.02 3.79) = 100.000% kept Distance limit 3.45 A violated in 1 structures by 0.34 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2610 (6.84, 3.05, 39.30 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 3.92, residual support = 77.4: O QD PHE 45 - HB2 PHE 45 2.68 +/- 0.02 99.997% * 98.4759% (0.65 3.92 77.36) = 100.000% kept HD2 HIS 122 - HB2 PHE 45 15.81 +/- 0.61 0.002% * 0.6966% (0.90 0.02 0.02) = 0.000% HE22 GLN 116 - HB2 PHE 45 20.47 +/- 0.79 0.001% * 0.6738% (0.87 0.02 0.02) = 0.000% HE22 GLN 17 - HB2 PHE 45 21.65 +/- 0.99 0.000% * 0.1537% (0.20 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2611 (8.75, 3.05, 39.30 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 3.68, residual support = 77.4: O HN PHE 45 - HB2 PHE 45 2.40 +/- 0.05 99.633% * 98.9663% (0.73 3.68 77.36) = 99.999% kept HN ALA 110 - HB2 PHE 45 7.98 +/- 0.31 0.077% * 0.6840% (0.92 0.02 0.02) = 0.001% HN ASP- 44 - HB2 PHE 45 6.38 +/- 0.07 0.288% * 0.1650% (0.22 0.02 13.50) = 0.000% HN GLU- 25 - HB2 PHE 45 15.66 +/- 0.72 0.001% * 0.1848% (0.25 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 2612 (6.84, 2.42, 39.30 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 4.62, residual support = 77.4: O QD PHE 45 - HB3 PHE 45 2.28 +/- 0.00 99.999% * 98.7044% (0.65 4.62 77.36) = 100.000% kept HD2 HIS 122 - HB3 PHE 45 17.25 +/- 0.57 0.001% * 0.5922% (0.90 0.02 0.02) = 0.000% HE22 GLN 116 - HB3 PHE 45 21.95 +/- 0.79 0.000% * 0.5728% (0.87 0.02 0.02) = 0.000% HE22 GLN 17 - HB3 PHE 45 21.59 +/- 1.03 0.000% * 0.1307% (0.20 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2613 (8.75, 2.42, 39.30 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 4.01, residual support = 77.4: O HN PHE 45 - HB3 PHE 45 3.60 +/- 0.03 97.550% * 99.0501% (0.73 4.01 77.36) = 99.995% kept HN ASP- 44 - HB3 PHE 45 6.81 +/- 0.08 2.125% * 0.1516% (0.22 0.02 13.50) = 0.003% HN ALA 110 - HB3 PHE 45 9.46 +/- 0.30 0.300% * 0.6285% (0.92 0.02 0.02) = 0.002% HN GLU- 25 - HB3 PHE 45 14.46 +/- 0.72 0.025% * 0.1698% (0.25 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2614 (5.04, 0.75, 18.88 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 1.18, residual support = 3.92: HA ASP- 76 - QG2 THR 46 2.12 +/- 0.42 100.000% *100.0000% (0.41 1.18 3.92) = 100.000% kept Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2615 (8.48, 0.75, 18.88 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 3.39, residual support = 34.5: HN THR 46 - QG2 THR 46 2.30 +/- 0.30 99.638% * 97.6979% (0.76 3.39 34.52) = 99.998% kept HN LYS+ 74 - QG2 THR 46 6.59 +/- 0.46 0.192% * 0.7552% (1.00 0.02 0.02) = 0.001% HN MET 92 - QG2 THR 46 7.85 +/- 1.61 0.166% * 0.4276% (0.57 0.02 0.02) = 0.001% HN LYS+ 112 - QG2 THR 46 13.71 +/- 1.10 0.004% * 0.4885% (0.65 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 46 24.99 +/- 2.37 0.000% * 0.6308% (0.84 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 2616 (7.03, 0.75, 18.88 ppm): 2 chemical-shift based assignments, quality = 0.249, support = 3.2, residual support = 12.6: HN ALA 47 - QG2 THR 46 3.46 +/- 0.41 97.660% * 97.9509% (0.25 3.20 12.64) = 99.950% kept QD PHE 95 - QG2 THR 46 7.19 +/- 0.93 2.340% * 2.0491% (0.84 0.02 0.02) = 0.050% Distance limit 3.78 A violated in 0 structures by 0.02 A, kept. Peak 2617 (2.82, 0.75, 18.88 ppm): 5 chemical-shift based assignments, quality = 0.303, support = 0.855, residual support = 0.682: QB CYS 50 - QG2 THR 46 4.32 +/- 0.53 45.979% * 76.5371% (0.31 0.99 0.81) = 83.511% kept QE LYS+ 74 - QG2 THR 46 4.10 +/- 1.19 53.569% * 12.9337% (0.28 0.19 0.02) = 16.442% kept HB2 PHE 72 - QG2 THR 46 9.82 +/- 0.80 0.356% * 5.0128% (1.00 0.02 0.02) = 0.042% HA ALA 64 - QG2 THR 46 12.36 +/- 0.56 0.090% * 2.0654% (0.41 0.02 0.02) = 0.004% HB3 ASN 69 - QG2 THR 46 19.62 +/- 0.65 0.006% * 3.4510% (0.69 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 6 structures by 0.35 A, kept. Peak 2619 (9.46, 3.99, 61.71 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 2.61, residual support = 9.75: O HN SER 48 - HA SER 48 2.79 +/- 0.04 99.995% * 99.4917% (0.49 2.61 9.75) = 100.000% kept HN SER 48 - HB2 SER 82 14.64 +/- 0.86 0.005% * 0.3348% (0.21 0.02 0.02) = 0.000% HN SER 48 - HA VAL 70 25.40 +/- 0.37 0.000% * 0.1735% (0.11 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2620 (9.45, 3.94, 63.31 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 2.61, residual support = 9.75: O HN SER 48 - QB SER 48 2.25 +/- 0.14 99.994% * 99.6158% (0.95 2.61 9.75) = 100.000% kept HN SER 48 - QB SER 85 11.73 +/- 0.56 0.006% * 0.1859% (0.23 0.02 0.02) = 0.000% HN SER 48 - QB SER 117 21.90 +/- 0.46 0.000% * 0.1983% (0.25 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2621 (6.63, 3.69, 29.61 ppm): 4 chemical-shift based assignments, quality = 0.913, support = 3.98, residual support = 73.6: O HN TRP 49 - HB2 TRP 49 3.53 +/- 0.13 74.796% * 88.0677% (0.95 4.02 76.75) = 95.816% kept HN CYS 50 - HB2 TRP 49 4.25 +/- 0.31 25.203% * 11.4127% (0.15 3.19 2.34) = 4.184% kept HE22 GLN 30 - HB2 TRP 49 23.53 +/- 0.93 0.001% * 0.4279% (0.92 0.02 0.02) = 0.000% HD22 ASN 69 - HB2 TRP 49 32.54 +/- 1.37 0.000% * 0.0917% (0.20 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 2622 (7.36, 3.69, 29.61 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 3.56, residual support = 76.7: O HD1 TRP 49 - HB2 TRP 49 3.77 +/- 0.27 99.988% * 98.2945% (0.80 3.56 76.75) = 100.000% kept HD2 HIS 22 - HB2 TRP 49 19.02 +/- 1.37 0.007% * 0.6370% (0.92 0.02 0.02) = 0.000% HN THR 23 - HB2 TRP 49 20.48 +/- 0.76 0.004% * 0.1065% (0.15 0.02 0.02) = 0.000% HN LEU 67 - HB2 TRP 49 26.66 +/- 1.14 0.001% * 0.3094% (0.45 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 TRP 49 32.63 +/- 1.03 0.000% * 0.6527% (0.95 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.43 A, kept. Peak 2623 (6.63, 3.15, 29.61 ppm): 4 chemical-shift based assignments, quality = 0.78, support = 4.0, residual support = 75.6: O HN TRP 49 - HB3 TRP 49 3.22 +/- 0.16 89.232% * 88.0578% (0.79 4.02 76.75) = 98.459% kept HN CYS 50 - HB3 TRP 49 4.60 +/- 0.08 10.767% * 11.4226% (0.13 3.19 2.34) = 1.541% kept HE22 GLN 30 - HB3 TRP 49 23.32 +/- 1.00 0.001% * 0.4279% (0.77 0.02 0.02) = 0.000% HD22 ASN 69 - HB3 TRP 49 32.97 +/- 1.15 0.000% * 0.0917% (0.17 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 2624 (7.36, 3.15, 29.61 ppm): 5 chemical-shift based assignments, quality = 0.669, support = 3.56, residual support = 76.7: O HD1 TRP 49 - HB3 TRP 49 2.89 +/- 0.34 99.996% * 98.2945% (0.67 3.56 76.75) = 100.000% kept HD2 HIS 22 - HB3 TRP 49 18.39 +/- 1.51 0.002% * 0.6370% (0.77 0.02 0.02) = 0.000% HN THR 23 - HB3 TRP 49 19.86 +/- 0.95 0.001% * 0.1065% (0.13 0.02 0.02) = 0.000% HN LEU 67 - HB3 TRP 49 27.17 +/- 0.78 0.000% * 0.3094% (0.37 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 TRP 49 32.67 +/- 1.13 0.000% * 0.6527% (0.79 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.04 A, kept. Peak 2625 (2.64, 3.15, 29.61 ppm): 3 chemical-shift based assignments, quality = 0.723, support = 0.02, residual support = 0.02: HB2 PRO 52 - HB3 TRP 49 10.88 +/- 1.17 97.424% * 45.9163% (0.72 0.02 0.02) = 98.457% kept HB2 ASP- 62 - HB3 TRP 49 22.66 +/- 0.82 1.299% * 45.9163% (0.72 0.02 0.02) = 1.313% kept HG2 MET 96 - HB3 TRP 49 23.10 +/- 0.44 1.276% * 8.1674% (0.13 0.02 0.02) = 0.229% Distance limit 3.74 A violated in 20 structures by 7.11 A, eliminated. Peak unassigned. Peak 2626 (2.40, 3.15, 29.61 ppm): 6 chemical-shift based assignments, quality = 0.462, support = 0.0199, residual support = 0.0199: HB3 PHE 45 - HB3 TRP 49 13.00 +/- 0.29 40.651% * 16.1708% (0.47 0.02 0.02) = 42.283% kept QG GLU- 79 - HB3 TRP 49 13.05 +/- 1.56 41.176% * 13.9029% (0.41 0.02 0.02) = 36.823% kept QE LYS+ 112 - HB3 TRP 49 15.76 +/- 1.41 14.559% * 16.1708% (0.47 0.02 0.02) = 15.143% kept HB VAL 107 - HB3 TRP 49 20.14 +/- 0.33 2.985% * 27.0190% (0.79 0.02 0.02) = 5.187% kept QG GLN 32 - HB3 TRP 49 28.96 +/- 1.33 0.332% * 22.8711% (0.67 0.02 0.02) = 0.489% HG2 GLU- 29 - HB3 TRP 49 29.45 +/- 0.98 0.298% * 3.8655% (0.11 0.02 0.02) = 0.074% Distance limit 3.81 A violated in 20 structures by 7.28 A, eliminated. Peak unassigned. Peak 2627 (0.38, 2.80, 44.93 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 4.27, residual support = 10.4: QB ALA 47 - QB CYS 50 2.83 +/- 0.75 99.855% * 98.9995% (0.65 4.27 10.35) = 99.999% kept QB ALA 64 - QB CYS 50 12.09 +/- 1.03 0.054% * 0.4637% (0.65 0.02 0.02) = 0.000% QG1 VAL 42 - QB CYS 50 11.57 +/- 0.61 0.047% * 0.3772% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 112 - QB CYS 50 11.25 +/- 0.84 0.044% * 0.1596% (0.22 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.06 A, kept. Peak 2628 (3.83, 2.80, 44.93 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 1.5, residual support = 8.2: T HB2 CYS 53 - QB CYS 50 2.42 +/- 0.59 96.394% * 99.5977% (1.00 10.00 1.50 8.20) = 99.996% kept HD3 PRO 52 - QB CYS 50 5.10 +/- 0.85 3.445% * 0.0966% (0.73 1.00 0.02 0.02) = 0.003% HD2 PRO 58 - QB CYS 50 8.33 +/- 0.88 0.156% * 0.0648% (0.49 1.00 0.02 0.02) = 0.000% HA VAL 83 - QB CYS 50 15.14 +/- 0.85 0.003% * 0.0547% (0.41 1.00 0.02 0.02) = 0.000% HB3 SER 82 - QB CYS 50 16.23 +/- 0.76 0.002% * 0.0296% (0.22 1.00 0.02 0.02) = 0.000% HA GLN 30 - QB CYS 50 20.90 +/- 0.64 0.001% * 0.1066% (0.80 1.00 0.02 0.02) = 0.000% HA GLU- 100 - QB CYS 50 24.73 +/- 0.68 0.000% * 0.0500% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 2629 (6.61, 2.80, 44.93 ppm): 4 chemical-shift based assignments, quality = 0.79, support = 1.49, residual support = 6.39: O HN CYS 50 - QB CYS 50 2.58 +/- 0.27 95.093% * 41.2627% (0.80 1.42 6.69) = 93.211% kept HN TRP 49 - QB CYS 50 4.27 +/- 0.39 4.901% * 58.3092% (0.65 2.49 2.34) = 6.789% kept HN VAL 83 - QB CYS 50 14.34 +/- 0.83 0.004% * 0.2473% (0.34 0.02 0.02) = 0.000% HE22 GLN 30 - QB CYS 50 16.53 +/- 0.90 0.002% * 0.1808% (0.25 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 2630 (3.94, 4.27, 48.66 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 2.81, residual support = 9.55: O T HA2 GLY 51 - HA1 GLY 51 1.75 +/- 0.00 99.992% * 97.0144% (0.87 10.00 2.81 9.55) = 100.000% kept T QB SER 48 - HA1 GLY 51 8.69 +/- 0.68 0.008% * 1.1159% (1.00 10.00 0.02 0.02) = 0.000% T QB SER 85 - HA1 GLY 51 18.75 +/- 0.89 0.000% * 0.7235% (0.65 10.00 0.02 0.02) = 0.000% HB THR 94 - HA1 GLY 51 14.02 +/- 0.77 0.000% * 0.1079% (0.97 1.00 0.02 0.02) = 0.000% T QB SER 117 - HA1 GLY 51 18.94 +/- 0.61 0.000% * 0.6784% (0.61 10.00 0.02 0.02) = 0.000% HA PHE 60 - HA1 GLY 51 16.60 +/- 0.43 0.000% * 0.0151% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA1 GLY 51 24.82 +/- 0.35 0.000% * 0.1058% (0.95 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA1 GLY 51 23.20 +/- 0.55 0.000% * 0.0633% (0.57 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA1 GLY 51 26.37 +/- 0.45 0.000% * 0.1032% (0.92 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA1 GLY 51 26.64 +/- 0.74 0.000% * 0.0724% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 2631 (3.34, 2.63, 32.81 ppm): 12 chemical-shift based assignments, quality = 0.968, support = 1.77, residual support = 15.6: HD3 PRO 93 - HB2 PRO 52 4.77 +/- 1.43 51.107% * 12.9446% (0.98 0.75 0.66) = 44.665% kept HB3 CYS 53 - HB2 PRO 52 6.50 +/- 0.60 5.698% * 76.4108% (0.99 4.38 51.63) = 29.395% kept QB PHE 55 - HB2 PRO 52 4.92 +/- 0.65 41.940% * 9.1528% (0.92 0.56 0.33) = 25.916% kept HD2 ARG+ 54 - HB2 PRO 52 9.34 +/- 0.74 0.810% * 0.3399% (0.97 0.02 0.02) = 0.019% HB2 PHE 59 - HB2 PRO 52 10.82 +/- 0.70 0.280% * 0.2419% (0.69 0.02 0.02) = 0.005% HB2 PHE 59 - HG2 MET 96 13.58 +/- 0.53 0.066% * 0.0711% (0.20 0.02 0.02) = 0.000% HD3 PRO 93 - HG2 MET 96 14.73 +/- 0.47 0.043% * 0.1014% (0.29 0.02 0.02) = 0.000% HB3 CYS 53 - HG2 MET 96 15.91 +/- 0.58 0.025% * 0.1025% (0.29 0.02 0.02) = 0.000% QB PHE 55 - HG2 MET 96 16.96 +/- 0.75 0.017% * 0.0955% (0.27 0.02 0.02) = 0.000% HD3 PRO 68 - HG2 MET 96 18.42 +/- 1.07 0.010% * 0.0998% (0.28 0.02 0.02) = 0.000% HD3 PRO 68 - HB2 PRO 52 25.33 +/- 0.92 0.002% * 0.3399% (0.97 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG2 MET 96 22.76 +/- 0.99 0.003% * 0.0998% (0.28 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.21 A, kept. Peak 2632 (3.31, 1.84, 32.81 ppm): 12 chemical-shift based assignments, quality = 0.408, support = 0.894, residual support = 3.28: T HD3 PRO 93 - HB3 PRO 52 4.02 +/- 1.03 59.822% * 64.3371% (0.41 10.00 0.70 0.66) = 89.981% kept HB3 CYS 53 - HB3 PRO 52 5.64 +/- 0.78 8.675% * 25.4595% (0.25 1.00 4.57 51.63) = 5.164% kept QB PHE 55 - HB3 PRO 52 4.80 +/- 0.71 30.788% * 6.7322% (0.53 1.00 0.57 0.33) = 4.846% kept T HD2 ARG+ 54 - HB3 PRO 52 9.37 +/- 0.58 0.353% * 0.8842% (0.20 10.00 0.02 0.02) = 0.007% HB2 PHE 59 - HB3 PRO 52 9.84 +/- 1.08 0.321% * 0.3577% (0.80 1.00 0.02 0.02) = 0.003% T HD3 PRO 68 - HB3 PRO 52 24.32 +/- 0.95 0.001% * 2.0030% (0.45 10.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - QB LYS+ 81 20.59 +/- 1.18 0.003% * 0.1014% (0.02 10.00 0.02 0.02) = 0.000% HD3 PRO 93 - QB LYS+ 81 15.92 +/- 0.53 0.014% * 0.0211% (0.05 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - QB LYS+ 81 15.50 +/- 0.71 0.016% * 0.0128% (0.03 1.00 0.02 0.02) = 0.000% QB PHE 55 - QB LYS+ 81 19.51 +/- 0.69 0.004% * 0.0270% (0.06 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - QB LYS+ 81 21.44 +/- 0.48 0.002% * 0.0410% (0.09 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - QB LYS+ 81 28.60 +/- 0.43 0.000% * 0.0230% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.06 A, kept. Peak 2633 (1.45, 2.63, 32.81 ppm): 26 chemical-shift based assignments, quality = 0.274, support = 0.0197, residual support = 0.0197: QB ALA 110 - HB2 PRO 52 3.54 +/- 0.51 98.730% * 2.7932% (0.28 0.02 0.02) = 98.549% kept HB3 LEU 115 - HB2 PRO 52 10.80 +/- 0.89 0.132% * 8.3913% (0.84 0.02 0.02) = 0.397% HG LEU 73 - HG2 MET 96 10.09 +/- 0.87 0.297% * 2.8481% (0.28 0.02 0.02) = 0.302% HG LEU 40 - HG2 MET 96 10.19 +/- 0.91 0.260% * 2.4650% (0.25 0.02 0.02) = 0.229% HG2 LYS+ 102 - HG2 MET 96 11.47 +/- 1.02 0.111% * 2.9446% (0.29 0.02 0.02) = 0.117% HG LEU 115 - HB2 PRO 52 11.25 +/- 1.06 0.116% * 2.7932% (0.28 0.02 0.02) = 0.116% QB ALA 61 - HB2 PRO 52 12.76 +/- 0.60 0.055% * 4.8900% (0.49 0.02 0.02) = 0.096% HB3 LEU 115 - HG2 MET 96 13.41 +/- 0.53 0.045% * 2.4650% (0.25 0.02 0.02) = 0.040% QB ALA 110 - HG2 MET 96 12.68 +/- 0.48 0.063% * 0.8205% (0.08 0.02 0.02) = 0.018% QG LYS+ 66 - HB2 PRO 52 18.43 +/- 0.95 0.006% * 8.3913% (0.84 0.02 0.02) = 0.018% HB3 LEU 67 - HG2 MET 96 14.66 +/- 0.51 0.025% * 1.9091% (0.19 0.02 0.02) = 0.017% HG LEU 67 - HG2 MET 96 15.55 +/- 1.17 0.021% * 2.1430% (0.21 0.02 0.02) = 0.016% QG LYS+ 66 - HG2 MET 96 16.41 +/- 0.59 0.015% * 2.4650% (0.25 0.02 0.02) = 0.013% QB ALA 61 - HG2 MET 96 14.90 +/- 0.42 0.025% * 1.4365% (0.14 0.02 0.02) = 0.013% HG LEU 80 - HG2 MET 96 16.11 +/- 1.44 0.029% * 0.9109% (0.09 0.02 0.02) = 0.009% HG LEU 73 - HB2 PRO 52 21.22 +/- 1.03 0.003% * 9.6953% (0.97 0.02 0.02) = 0.009% QB ALA 120 - HB2 PRO 52 17.39 +/- 0.75 0.008% * 2.7932% (0.28 0.02 0.02) = 0.008% QB ALA 120 - HG2 MET 96 15.22 +/- 0.42 0.020% * 0.8205% (0.08 0.02 0.02) = 0.006% HG LEU 115 - HG2 MET 96 15.72 +/- 0.57 0.016% * 0.8205% (0.08 0.02 0.02) = 0.005% HG LEU 40 - HB2 PRO 52 23.24 +/- 0.90 0.002% * 8.3913% (0.84 0.02 0.02) = 0.005% HG LEU 80 - HB2 PRO 52 20.83 +/- 1.13 0.003% * 3.1007% (0.31 0.02 0.02) = 0.004% HG LEU 67 - HB2 PRO 52 23.53 +/- 1.19 0.001% * 7.2951% (0.73 0.02 0.02) = 0.004% HB3 LEU 67 - HB2 PRO 52 23.03 +/- 1.21 0.002% * 6.4990% (0.65 0.02 0.02) = 0.004% HG12 ILE 19 - HG2 MET 96 16.82 +/- 1.03 0.013% * 0.6570% (0.07 0.02 0.02) = 0.003% HG2 LYS+ 102 - HB2 PRO 52 28.69 +/- 1.70 0.000% * 10.0239% (1.00 0.02 0.02) = 0.002% HG12 ILE 19 - HB2 PRO 52 24.01 +/- 0.86 0.001% * 2.2366% (0.22 0.02 0.02) = 0.001% Distance limit 3.05 A violated in 11 structures by 0.53 A, eliminated. Peak unassigned. Peak 2634 (1.34, 3.98, 51.93 ppm): 13 chemical-shift based assignments, quality = 0.626, support = 0.0196, residual support = 0.513: HB3 PRO 93 - HD2 PRO 52 7.09 +/- 0.64 84.021% * 5.3763% (0.65 1.00 0.02 0.66) = 77.130% kept T QB ALA 88 - HD2 PRO 52 13.22 +/- 1.24 2.843% * 14.5547% (0.18 10.00 0.02 0.02) = 7.065% kept HB3 ASP- 44 - HD2 PRO 52 11.68 +/- 0.76 4.386% * 8.1462% (0.98 1.00 0.02 0.02) = 6.101% kept QB ALA 84 - HD2 PRO 52 11.69 +/- 0.86 5.250% * 5.7087% (0.69 1.00 0.02 0.02) = 5.117% kept HG2 LYS+ 111 - HD2 PRO 52 13.41 +/- 0.89 1.972% * 6.9417% (0.84 1.00 0.02 0.02) = 2.337% kept HB2 LEU 63 - HD2 PRO 52 16.54 +/- 0.66 0.547% * 8.3107% (1.00 1.00 0.02 0.02) = 0.776% HB3 LEU 80 - HD2 PRO 52 16.88 +/- 0.86 0.523% * 8.1462% (0.98 1.00 0.02 0.02) = 0.728% T HG3 LYS+ 106 - HD2 PRO 52 19.36 +/- 0.48 0.212% * 12.8231% (0.15 10.00 0.02 0.02) = 0.464% HG LEU 98 - HD2 PRO 52 21.85 +/- 0.97 0.104% * 6.6547% (0.80 1.00 0.02 0.02) = 0.118% QB ALA 124 - HD2 PRO 52 23.40 +/- 0.62 0.070% * 7.4533% (0.90 1.00 0.02 0.02) = 0.089% HB2 LEU 31 - HD2 PRO 52 25.61 +/- 0.67 0.041% * 7.4533% (0.90 1.00 0.02 0.02) = 0.052% HG2 LYS+ 99 - HD2 PRO 52 28.52 +/- 0.70 0.021% * 4.7052% (0.57 1.00 0.02 0.02) = 0.017% HG2 LYS+ 38 - HD2 PRO 52 32.06 +/- 1.87 0.010% * 3.7260% (0.45 1.00 0.02 0.02) = 0.007% Distance limit 3.51 A violated in 20 structures by 3.38 A, eliminated. Peak unassigned. Peak 2635 (3.99, 3.84, 51.93 ppm): 13 chemical-shift based assignments, quality = 0.801, support = 7.8, residual support = 205.8: O T HD2 PRO 52 - HD3 PRO 52 1.75 +/- 0.00 99.994% * 97.1447% (0.80 10.00 7.80 205.76) = 100.000% kept T HA SER 48 - HD3 PRO 52 9.10 +/- 0.34 0.005% * 1.2025% (0.99 10.00 0.02 0.02) = 0.000% HA ALA 88 - HD3 PRO 52 16.11 +/- 1.66 0.000% * 0.1171% (0.97 1.00 0.02 0.02) = 0.000% T HB2 SER 82 - HD3 PRO 52 22.05 +/- 1.12 0.000% * 0.8810% (0.73 10.00 0.02 0.02) = 0.000% HA VAL 18 - HD3 PRO 52 20.76 +/- 0.77 0.000% * 0.0785% (0.65 1.00 0.02 0.02) = 0.000% HA GLN 116 - HD3 PRO 52 17.80 +/- 0.75 0.000% * 0.0240% (0.20 1.00 0.02 0.02) = 0.000% QB SER 85 - HD3 PRO 52 17.74 +/- 1.17 0.000% * 0.0212% (0.18 1.00 0.02 0.02) = 0.000% T HA VAL 70 - HD3 PRO 52 27.06 +/- 0.61 0.000% * 0.2401% (0.20 10.00 0.02 0.02) = 0.000% HA LYS+ 65 - HD3 PRO 52 23.13 +/- 0.56 0.000% * 0.0270% (0.22 1.00 0.02 0.02) = 0.000% HA GLN 32 - HD3 PRO 52 31.14 +/- 0.86 0.000% * 0.1148% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HD3 PRO 52 29.86 +/- 0.82 0.000% * 0.0736% (0.61 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 PRO 52 26.54 +/- 0.80 0.000% * 0.0212% (0.18 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HD3 PRO 52 32.11 +/- 0.69 0.000% * 0.0544% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2636 (3.85, 3.98, 51.93 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 7.8, residual support = 205.8: O T HD3 PRO 52 - HD2 PRO 52 1.75 +/- 0.00 99.473% * 98.5557% (0.87 10.00 7.80 205.76) = 100.000% kept HB2 CYS 53 - HD2 PRO 52 4.35 +/- 0.46 0.526% * 0.0426% (0.38 1.00 0.02 51.63) = 0.000% HA ILE 89 - HD2 PRO 52 12.07 +/- 1.50 0.001% * 0.0509% (0.45 1.00 0.02 0.02) = 0.000% T HB3 SER 82 - HD2 PRO 52 20.26 +/- 0.86 0.000% * 1.0488% (0.92 10.00 0.02 0.02) = 0.000% HB THR 118 - HD2 PRO 52 16.83 +/- 0.62 0.000% * 0.0175% (0.15 1.00 0.02 0.02) = 0.000% HA GLN 30 - HD2 PRO 52 26.34 +/- 0.87 0.000% * 0.0910% (0.80 1.00 0.02 0.02) = 0.000% QB SER 13 - HD2 PRO 52 29.00 +/- 1.33 0.000% * 0.0735% (0.65 1.00 0.02 0.02) = 0.000% HB THR 39 - HD2 PRO 52 28.68 +/- 1.02 0.000% * 0.0689% (0.61 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HD2 PRO 52 29.93 +/- 0.65 0.000% * 0.0509% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 2637 (4.28, 3.84, 51.93 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 3.95, residual support = 16.2: O HA1 GLY 51 - HD3 PRO 52 2.47 +/- 0.20 99.965% * 86.5242% (0.76 1.00 3.95 16.22) = 100.000% kept HB THR 77 - HD3 PRO 52 11.07 +/- 1.26 0.014% * 0.5143% (0.90 1.00 0.02 0.02) = 0.000% HA ALA 57 - HD3 PRO 52 10.90 +/- 0.49 0.015% * 0.2571% (0.45 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HD3 PRO 52 14.06 +/- 0.56 0.003% * 0.4790% (0.84 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HD3 PRO 52 16.20 +/- 0.63 0.001% * 0.5294% (0.92 1.00 0.02 0.02) = 0.000% T HA ILE 103 - HD3 PRO 52 24.44 +/- 0.62 0.000% * 5.5343% (0.97 10.00 0.02 0.02) = 0.000% HA SER 85 - HD3 PRO 52 18.23 +/- 1.48 0.001% * 0.5143% (0.90 1.00 0.02 0.02) = 0.000% T HA THR 39 - HD3 PRO 52 30.70 +/- 0.51 0.000% * 4.9743% (0.87 10.00 0.02 0.02) = 0.000% HA ASP- 86 - HD3 PRO 52 21.41 +/- 1.64 0.000% * 0.1004% (0.18 1.00 0.02 0.02) = 0.000% HA MET 11 - HD3 PRO 52 39.31 +/- 2.07 0.000% * 0.4592% (0.80 1.00 0.02 0.02) = 0.000% HA ALA 12 - HD3 PRO 52 36.30 +/- 1.82 0.000% * 0.1135% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2638 (4.29, 3.98, 51.93 ppm): 12 chemical-shift based assignments, quality = 0.341, support = 5.46, residual support = 16.2: O HA1 GLY 51 - HD2 PRO 52 3.29 +/- 0.19 99.793% * 76.6986% (0.34 1.00 5.46 16.22) = 99.997% kept HB THR 77 - HD2 PRO 52 9.92 +/- 1.08 0.152% * 0.7952% (0.97 1.00 0.02 0.02) = 0.002% T HA SER 85 - HD2 PRO 52 17.50 +/- 1.16 0.005% * 7.9525% (0.97 10.00 0.02 0.02) = 0.000% HA ASP- 44 - HD2 PRO 52 12.51 +/- 0.56 0.035% * 0.8167% (0.99 1.00 0.02 0.02) = 0.000% T HA ILE 103 - HD2 PRO 52 23.19 +/- 0.57 0.001% * 7.3901% (0.90 10.00 0.02 0.02) = 0.000% HA GLU- 79 - HD2 PRO 52 14.84 +/- 0.55 0.012% * 0.4335% (0.53 1.00 0.02 0.02) = 0.000% T HA THR 39 - HD2 PRO 52 29.16 +/- 0.53 0.000% * 3.6944% (0.45 10.00 0.02 0.02) = 0.000% HA ASP- 86 - HD2 PRO 52 20.53 +/- 1.32 0.002% * 0.4335% (0.53 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HD2 PRO 52 29.06 +/- 1.30 0.000% * 0.3694% (0.45 1.00 0.02 0.02) = 0.000% HA LEU 104 - HD2 PRO 52 24.89 +/- 0.56 0.001% * 0.1271% (0.15 1.00 0.02 0.02) = 0.000% HA MET 11 - HD2 PRO 52 37.66 +/- 2.12 0.000% * 0.8222% (1.00 1.00 0.02 0.02) = 0.000% HA ALA 12 - HD2 PRO 52 34.69 +/- 1.88 0.000% * 0.4665% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.03 A, kept. Peak 2639 (2.33, 3.84, 51.93 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 6.6, residual support = 205.8: O HG2 PRO 52 - HD3 PRO 52 2.57 +/- 0.30 99.464% * 98.9770% (0.90 6.60 205.76) = 99.999% kept HG2 MET 92 - HD3 PRO 52 7.20 +/- 1.27 0.522% * 0.1256% (0.38 0.02 0.02) = 0.001% QG GLU- 114 - HD3 PRO 52 13.22 +/- 0.86 0.007% * 0.1500% (0.45 0.02 0.02) = 0.000% HB2 GLU- 79 - HD3 PRO 52 15.22 +/- 0.80 0.003% * 0.1760% (0.53 0.02 0.02) = 0.000% HB2 PRO 58 - HD3 PRO 52 14.64 +/- 0.40 0.004% * 0.1141% (0.34 0.02 0.02) = 0.000% HG3 GLU- 25 - HD3 PRO 52 29.00 +/- 1.01 0.000% * 0.3316% (0.99 0.02 0.02) = 0.000% HG3 GLU- 36 - HD3 PRO 52 35.83 +/- 0.84 0.000% * 0.1256% (0.38 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2640 (2.08, 3.84, 51.93 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 6.6, residual support = 205.8: O HG3 PRO 52 - HD3 PRO 52 2.64 +/- 0.30 99.619% * 98.1960% (0.97 1.00 6.60 205.76) = 99.998% kept T HB2 PRO 93 - HD3 PRO 52 7.18 +/- 0.54 0.371% * 0.6105% (0.20 10.00 0.02 0.66) = 0.002% HG2 PRO 58 - HD3 PRO 52 12.65 +/- 0.35 0.010% * 0.2977% (0.97 1.00 0.02 0.02) = 0.000% HB VAL 24 - HD3 PRO 52 22.53 +/- 1.15 0.000% * 0.0769% (0.25 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HD3 PRO 52 29.89 +/- 1.81 0.000% * 0.2848% (0.92 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HD3 PRO 52 29.36 +/- 1.08 0.000% * 0.1623% (0.53 1.00 0.02 0.02) = 0.000% QB GLN 32 - HD3 PRO 52 28.28 +/- 0.76 0.000% * 0.0952% (0.31 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HD3 PRO 52 39.24 +/- 2.21 0.000% * 0.2767% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 2641 (1.85, 3.84, 51.93 ppm): 14 chemical-shift based assignments, quality = 0.566, support = 6.74, residual support = 205.7: O HB3 PRO 52 - HD3 PRO 52 4.04 +/- 0.21 94.059% * 95.8705% (0.57 6.74 205.76) = 99.976% kept HG2 ARG+ 54 - HD3 PRO 52 7.32 +/- 0.63 3.220% * 0.4750% (0.95 0.02 0.02) = 0.017% HB3 GLN 90 - HD3 PRO 52 10.02 +/- 2.24 0.929% * 0.3837% (0.76 0.02 0.02) = 0.004% HB ILE 56 - HD3 PRO 52 8.11 +/- 0.64 1.736% * 0.1252% (0.25 0.02 0.02) = 0.002% QB LYS+ 106 - HD3 PRO 52 16.11 +/- 0.50 0.025% * 0.3248% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HD3 PRO 52 17.04 +/- 0.74 0.017% * 0.3449% (0.69 0.02 0.02) = 0.000% HB3 ASP- 105 - HD3 PRO 52 21.83 +/- 0.82 0.004% * 0.4635% (0.92 0.02 0.02) = 0.000% HB ILE 103 - HD3 PRO 52 24.96 +/- 0.71 0.002% * 0.4846% (0.97 0.02 0.02) = 0.000% HG LEU 123 - HD3 PRO 52 24.45 +/- 0.76 0.002% * 0.2843% (0.57 0.02 0.02) = 0.000% QB LYS+ 33 - HD3 PRO 52 26.92 +/- 0.68 0.001% * 0.4194% (0.84 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 PRO 52 23.78 +/- 0.85 0.002% * 0.1550% (0.31 0.02 0.02) = 0.000% HG3 PRO 68 - HD3 PRO 52 29.21 +/- 0.50 0.001% * 0.4922% (0.98 0.02 0.02) = 0.000% HB VAL 41 - HD3 PRO 52 24.40 +/- 0.59 0.002% * 0.0994% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD3 PRO 52 32.76 +/- 2.13 0.000% * 0.0775% (0.15 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.22 A, kept. Peak 2642 (8.10, 3.84, 51.93 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 6.09, residual support = 51.6: HN CYS 53 - HD3 PRO 52 3.66 +/- 0.01 99.983% * 99.3010% (0.61 6.09 51.63) = 100.000% kept HN LEU 80 - HD3 PRO 52 15.89 +/- 0.63 0.016% * 0.2018% (0.38 0.02 0.02) = 0.000% HN THR 26 - HD3 PRO 52 25.45 +/- 0.88 0.001% * 0.3478% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HD3 PRO 52 28.98 +/- 0.66 0.000% * 0.1495% (0.28 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 2643 (9.58, 3.84, 51.93 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 3.95, residual support = 16.2: HN GLY 51 - HD3 PRO 52 2.49 +/- 0.56 99.996% * 99.5263% (0.92 3.95 16.22) = 100.000% kept HN VAL 107 - HD3 PRO 52 16.02 +/- 0.59 0.004% * 0.4737% (0.87 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 2644 (7.85, 3.98, 51.93 ppm): 6 chemical-shift based assignments, quality = 0.622, support = 0.02, residual support = 0.0612: HN ARG+ 54 - HD2 PRO 52 4.30 +/- 0.25 88.415% * 16.5352% (0.61 0.02 0.02) = 86.445% kept HN PHE 55 - HD2 PRO 52 6.09 +/- 0.17 11.518% * 19.7962% (0.73 0.02 0.33) = 13.482% kept HN ASP- 62 - HD2 PRO 52 15.76 +/- 0.50 0.039% * 25.1660% (0.92 0.02 0.02) = 0.058% HN ALA 88 - HD2 PRO 52 17.07 +/- 1.41 0.024% * 6.7978% (0.25 0.02 0.02) = 0.010% HN LEU 31 - HD2 PRO 52 24.86 +/- 0.76 0.002% * 26.3097% (0.97 0.02 0.02) = 0.004% HN LYS+ 38 - HD2 PRO 52 30.69 +/- 0.77 0.001% * 5.3951% (0.20 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 12 structures by 0.67 A, eliminated. Peak unassigned. Peak 2645 (8.10, 3.98, 51.93 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 7.2, residual support = 51.6: HN CYS 53 - HD2 PRO 52 2.28 +/- 0.03 99.998% * 99.4079% (0.61 7.20 51.63) = 100.000% kept HN LEU 80 - HD2 PRO 52 14.48 +/- 0.53 0.002% * 0.1709% (0.38 0.02 0.02) = 0.000% HN THR 26 - HD2 PRO 52 23.84 +/- 0.82 0.000% * 0.2946% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HD2 PRO 52 27.31 +/- 0.65 0.000% * 0.1266% (0.28 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 2647 (2.79, 3.34, 34.62 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 1.5, residual support = 8.2: QB CYS 50 - HB3 CYS 53 2.67 +/- 0.75 98.897% * 96.8478% (0.92 1.50 8.20) = 99.985% kept QE LYS+ 74 - HB3 CYS 53 7.76 +/- 1.61 1.028% * 1.3233% (0.95 0.02 0.02) = 0.014% HB3 ASP- 78 - HB3 CYS 53 10.66 +/- 1.00 0.062% * 0.7920% (0.57 0.02 0.02) = 0.001% HB2 PHE 72 - HB3 CYS 53 14.50 +/- 1.23 0.013% * 0.2450% (0.18 0.02 0.02) = 0.000% HB3 ASN 69 - HB3 CYS 53 25.61 +/- 1.02 0.000% * 0.7920% (0.57 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2648 (2.80, 3.83, 34.62 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 1.5, residual support = 8.2: T QB CYS 50 - HB2 CYS 53 2.42 +/- 0.59 99.582% * 99.6254% (0.92 10.00 1.50 8.20) = 99.999% kept QE LYS+ 74 - HB2 CYS 53 8.04 +/- 1.24 0.383% * 0.1291% (0.90 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HB2 CYS 53 10.62 +/- 0.91 0.030% * 0.0252% (0.18 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HB2 CYS 53 14.85 +/- 1.17 0.006% * 0.0815% (0.57 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HB2 CYS 53 25.94 +/- 0.90 0.000% * 0.1389% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2650 (1.26, 4.17, 63.73 ppm): 10 chemical-shift based assignments, quality = 0.946, support = 0.02, residual support = 0.02: T QG2 ILE 56 - HA CYS 53 2.09 +/- 0.51 99.582% * 41.1882% (0.95 10.00 0.02 0.02) = 99.961% kept QB ALA 91 - HA CYS 53 8.00 +/- 1.84 0.396% * 3.9049% (0.90 1.00 0.02 0.02) = 0.038% HG2 LYS+ 74 - HA CYS 53 9.58 +/- 0.63 0.019% * 1.4852% (0.34 1.00 0.02 0.02) = 0.001% T HG13 ILE 19 - HA CYS 53 19.01 +/- 0.69 0.000% * 24.6510% (0.57 10.00 0.02 0.02) = 0.000% T HG LEU 71 - HA CYS 53 21.43 +/- 0.99 0.000% * 13.4389% (0.31 10.00 0.02 0.02) = 0.000% QB ALA 34 - HA CYS 53 18.54 +/- 0.53 0.000% * 3.4865% (0.80 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA CYS 53 19.81 +/- 0.82 0.000% * 3.9049% (0.90 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HA CYS 53 17.88 +/- 0.44 0.001% * 1.9521% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA CYS 53 23.48 +/- 0.62 0.000% * 1.6341% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA CYS 53 27.86 +/- 2.69 0.000% * 4.3541% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.01 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2651 (8.10, 4.17, 63.73 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 4.79, residual support = 43.5: O HN CYS 53 - HA CYS 53 2.76 +/- 0.05 99.995% * 99.1121% (0.61 4.79 43.48) = 100.000% kept HN LEU 80 - HA CYS 53 14.56 +/- 0.59 0.005% * 0.2563% (0.38 0.02 0.02) = 0.000% HN THR 26 - HA CYS 53 22.29 +/- 0.56 0.000% * 0.4418% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HA CYS 53 23.85 +/- 0.47 0.000% * 0.1899% (0.28 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 2652 (8.10, 3.83, 34.62 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 4.92, residual support = 43.5: O HN CYS 53 - HB2 CYS 53 2.65 +/- 0.35 99.990% * 99.1358% (0.61 4.92 43.48) = 100.000% kept HN LEU 80 - HB2 CYS 53 12.94 +/- 0.72 0.009% * 0.2495% (0.38 0.02 0.02) = 0.000% HN THR 26 - HB2 CYS 53 21.23 +/- 0.71 0.001% * 0.4300% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HB2 CYS 53 24.12 +/- 0.74 0.000% * 0.1848% (0.28 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2653 (7.86, 3.83, 34.62 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 5.22, residual support = 29.2: HN ARG+ 54 - HB2 CYS 53 3.21 +/- 0.24 94.822% * 98.9320% (0.97 5.22 29.17) = 99.993% kept HN PHE 55 - HB2 CYS 53 5.25 +/- 0.18 5.135% * 0.1213% (0.31 0.02 0.02) = 0.007% HN ASP- 62 - HB2 CYS 53 12.32 +/- 0.91 0.041% * 0.3718% (0.95 0.02 0.02) = 0.000% HN LEU 31 - HB2 CYS 53 21.90 +/- 0.83 0.001% * 0.3525% (0.90 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 CYS 53 27.53 +/- 0.90 0.000% * 0.2225% (0.57 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.01 A, kept. Peak 2654 (7.87, 3.34, 34.62 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.07, residual support = 29.2: HN ARG+ 54 - HB3 CYS 53 3.92 +/- 0.25 99.853% * 99.1257% (0.87 5.07 29.17) = 100.000% kept HN ASP- 62 - HB3 CYS 53 12.25 +/- 1.14 0.142% * 0.2372% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HB3 CYS 53 21.33 +/- 0.75 0.004% * 0.2021% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HB3 CYS 53 26.93 +/- 0.92 0.001% * 0.4350% (0.97 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.07 A, kept. Peak 2655 (1.61, 3.34, 43.59 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 4.69, residual support = 159.4: O T HG3 ARG+ 54 - HD2 ARG+ 54 2.85 +/- 0.23 91.252% * 99.8484% (0.87 10.00 4.69 159.41) = 99.998% kept QB ALA 57 - HD2 ARG+ 54 4.95 +/- 1.02 8.746% * 0.0228% (0.20 1.00 0.02 0.02) = 0.002% HD3 LYS+ 111 - HD2 ARG+ 54 18.40 +/- 0.90 0.001% * 0.0256% (0.22 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HD2 ARG+ 54 23.92 +/- 1.18 0.000% * 0.0516% (0.45 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HD2 ARG+ 54 27.27 +/- 1.96 0.000% * 0.0516% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 2656 (3.35, 3.25, 43.59 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 3.58, residual support = 159.4: O T HD2 ARG+ 54 - HD3 ARG+ 54 1.75 +/- 0.00 99.913% * 99.6886% (0.87 10.00 3.58 159.41) = 100.000% kept QB PHE 55 - HD3 ARG+ 54 6.61 +/- 0.98 0.073% * 0.0559% (0.49 1.00 0.02 2.43) = 0.000% HB3 CYS 53 - HD3 ARG+ 54 8.12 +/- 0.74 0.012% * 0.0920% (0.80 1.00 0.02 29.17) = 0.000% HD3 PRO 93 - HD3 ARG+ 54 12.00 +/- 0.79 0.001% * 0.0697% (0.61 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HD3 ARG+ 54 11.92 +/- 0.73 0.001% * 0.0287% (0.25 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HD3 ARG+ 54 23.73 +/- 1.36 0.000% * 0.0651% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2657 (3.24, 3.34, 43.59 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.58, residual support = 159.4: O T HD3 ARG+ 54 - HD2 ARG+ 54 1.75 +/- 0.00 100.000% * 99.9131% (1.00 10.00 3.58 159.41) = 100.000% kept HB3 HIS 22 - HD2 ARG+ 54 22.32 +/- 1.81 0.000% * 0.0869% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2658 (1.61, 3.25, 43.59 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.74, residual support = 159.4: O T HG3 ARG+ 54 - HD3 ARG+ 54 2.67 +/- 0.25 94.873% * 99.8484% (0.87 10.00 3.74 159.41) = 99.999% kept QB ALA 57 - HD3 ARG+ 54 5.22 +/- 1.01 5.126% * 0.0228% (0.20 1.00 0.02 0.02) = 0.001% HD3 LYS+ 111 - HD3 ARG+ 54 19.02 +/- 1.15 0.001% * 0.0256% (0.22 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HD3 ARG+ 54 24.54 +/- 1.09 0.000% * 0.0516% (0.45 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HD3 ARG+ 54 27.16 +/- 2.02 0.000% * 0.0516% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 2659 (1.88, 3.25, 43.59 ppm): 13 chemical-shift based assignments, quality = 0.487, support = 3.89, residual support = 159.4: O T HG2 ARG+ 54 - HD3 ARG+ 54 2.52 +/- 0.26 99.906% * 97.6350% (0.49 10.00 3.89 159.41) = 100.000% kept HB ILE 56 - HD3 ARG+ 54 9.62 +/- 0.71 0.044% * 0.1988% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HD3 ARG+ 54 9.73 +/- 1.17 0.045% * 0.0825% (0.41 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HD3 ARG+ 54 15.70 +/- 1.02 0.002% * 0.1217% (0.61 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD3 ARG+ 54 17.18 +/- 2.01 0.002% * 0.1457% (0.73 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HD3 ARG+ 54 19.42 +/- 0.87 0.001% * 0.1675% (0.84 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HD3 ARG+ 54 25.80 +/- 1.44 0.000% * 0.8246% (0.41 10.00 0.02 0.02) = 0.000% QB LYS+ 81 - HD3 ARG+ 54 20.06 +/- 1.52 0.000% * 0.1606% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD3 ARG+ 54 23.42 +/- 0.71 0.000% * 0.1055% (0.53 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HD3 ARG+ 54 25.06 +/- 1.72 0.000% * 0.1533% (0.76 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HD3 ARG+ 54 26.19 +/- 1.68 0.000% * 0.1298% (0.65 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD3 ARG+ 54 28.17 +/- 0.95 0.000% * 0.0899% (0.45 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD3 ARG+ 54 32.52 +/- 2.42 0.000% * 0.1852% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 2660 (2.04, 3.25, 43.59 ppm): 12 chemical-shift based assignments, quality = 0.726, support = 4.07, residual support = 159.4: O HB2 ARG+ 54 - HD3 ARG+ 54 3.26 +/- 0.37 99.890% * 95.6025% (0.73 4.07 159.41) = 100.000% kept HB2 PRO 93 - HD3 ARG+ 54 10.94 +/- 0.82 0.089% * 0.2660% (0.41 0.02 0.02) = 0.000% HB ILE 119 - HD3 ARG+ 54 18.12 +/- 0.84 0.004% * 0.6244% (0.97 0.02 0.02) = 0.000% HB VAL 108 - HD3 ARG+ 54 19.03 +/- 1.13 0.003% * 0.5181% (0.80 0.02 0.02) = 0.000% HB2 LYS+ 111 - HD3 ARG+ 54 17.21 +/- 0.97 0.005% * 0.2207% (0.34 0.02 0.02) = 0.000% HB2 GLN 17 - HD3 ARG+ 54 18.29 +/- 2.09 0.006% * 0.1799% (0.28 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 ARG+ 54 25.26 +/- 1.83 0.001% * 0.6244% (0.97 0.02 0.02) = 0.000% HG3 GLN 30 - HD3 ARG+ 54 25.66 +/- 2.02 0.001% * 0.6244% (0.97 0.02 0.02) = 0.000% HB3 PRO 68 - HD3 ARG+ 54 24.59 +/- 1.95 0.001% * 0.4186% (0.65 0.02 0.02) = 0.000% QB GLU- 15 - HD3 ARG+ 54 22.92 +/- 1.58 0.001% * 0.1799% (0.28 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 ARG+ 54 33.35 +/- 1.27 0.000% * 0.6413% (0.99 0.02 0.02) = 0.000% HB3 GLU- 25 - HD3 ARG+ 54 28.68 +/- 1.85 0.000% * 0.0998% (0.15 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2661 (1.86, 1.60, 27.63 ppm): 14 chemical-shift based assignments, quality = 0.923, support = 4.97, residual support = 159.4: O T HG2 ARG+ 54 - HG3 ARG+ 54 1.75 +/- 0.00 99.973% * 97.1361% (0.92 10.00 4.97 159.41) = 100.000% kept HB ILE 56 - HG3 ARG+ 54 8.61 +/- 0.80 0.010% * 0.0681% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 ARG+ 54 8.13 +/- 0.95 0.017% * 0.0208% (0.20 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 ARG+ 54 15.64 +/- 1.94 0.000% * 0.1052% (1.00 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 ARG+ 54 26.01 +/- 0.66 0.000% * 1.0430% (0.99 10.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HG3 ARG+ 54 26.11 +/- 0.88 0.000% * 0.9128% (0.87 10.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 ARG+ 54 14.18 +/- 0.91 0.000% * 0.0208% (0.20 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 ARG+ 54 18.51 +/- 0.77 0.000% * 0.1031% (0.98 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 ARG+ 54 19.17 +/- 1.14 0.000% * 0.1043% (0.99 1.00 0.02 0.02) = 0.000% T HG LEU 123 - HG3 ARG+ 54 22.27 +/- 0.89 0.000% * 0.2082% (0.20 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 ARG+ 54 22.77 +/- 0.92 0.000% * 0.0995% (0.95 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 ARG+ 54 27.28 +/- 0.75 0.000% * 0.0944% (0.90 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 ARG+ 54 24.68 +/- 0.75 0.000% * 0.0325% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 ARG+ 54 32.23 +/- 2.49 0.000% * 0.0512% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 2662 (2.03, 1.60, 27.63 ppm): 13 chemical-shift based assignments, quality = 0.309, support = 5.16, residual support = 159.4: O HB2 ARG+ 54 - HG3 ARG+ 54 2.72 +/- 0.16 99.989% * 91.7812% (0.31 5.16 159.41) = 100.000% kept HB2 LYS+ 111 - HG3 ARG+ 54 16.30 +/- 1.17 0.003% * 0.8810% (0.76 0.02 0.02) = 0.000% HB ILE 119 - HG3 ARG+ 54 18.00 +/- 0.70 0.001% * 0.6992% (0.61 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 ARG+ 54 18.67 +/- 1.45 0.001% * 0.7919% (0.69 0.02 0.02) = 0.000% QB GLU- 114 - HG3 ARG+ 54 16.03 +/- 1.01 0.003% * 0.2281% (0.20 0.02 0.02) = 0.000% HB VAL 108 - HG3 ARG+ 54 17.83 +/- 1.20 0.001% * 0.4327% (0.38 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 ARG+ 54 24.96 +/- 1.94 0.000% * 1.1300% (0.98 0.02 0.02) = 0.000% QB GLU- 15 - HG3 ARG+ 54 23.17 +/- 0.95 0.000% * 0.7919% (0.69 0.02 0.02) = 0.000% HG3 GLN 30 - HG3 ARG+ 54 25.35 +/- 1.12 0.000% * 1.0339% (0.90 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 ARG+ 54 24.98 +/- 0.87 0.000% * 0.6992% (0.61 0.02 0.02) = 0.000% HB ILE 19 - HG3 ARG+ 54 20.86 +/- 0.81 0.001% * 0.1779% (0.15 0.02 0.02) = 0.000% HB3 GLU- 25 - HG3 ARG+ 54 28.04 +/- 1.15 0.000% * 0.5611% (0.49 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 ARG+ 54 32.90 +/- 0.59 0.000% * 0.7919% (0.69 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 2663 (4.11, 1.60, 27.63 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.76, residual support = 159.4: O HA ARG+ 54 - HG3 ARG+ 54 3.22 +/- 0.57 99.978% * 98.2231% (1.00 4.76 159.41) = 100.000% kept HA LEU 115 - HG3 ARG+ 54 15.44 +/- 0.86 0.014% * 0.2502% (0.61 0.02 0.02) = 0.000% HA LYS+ 81 - HG3 ARG+ 54 19.70 +/- 1.08 0.003% * 0.2668% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HG3 ARG+ 54 18.73 +/- 0.99 0.005% * 0.0722% (0.18 0.02 0.02) = 0.000% HA ALA 124 - HG3 ARG+ 54 28.05 +/- 0.80 0.000% * 0.4043% (0.98 0.02 0.02) = 0.000% HA ASN 28 - HG3 ARG+ 54 27.22 +/- 0.79 0.000% * 0.2668% (0.65 0.02 0.02) = 0.000% HA ALA 34 - HG3 ARG+ 54 28.73 +/- 0.77 0.000% * 0.1849% (0.45 0.02 0.02) = 0.000% HA1 GLY 101 - HG3 ARG+ 54 29.54 +/- 1.30 0.000% * 0.1147% (0.28 0.02 0.02) = 0.000% HA GLU- 36 - HG3 ARG+ 54 35.00 +/- 0.75 0.000% * 0.2170% (0.53 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.04 A, kept. Peak 2665 (3.26, 1.60, 27.63 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 3.74, residual support = 159.4: O T HD3 ARG+ 54 - HG3 ARG+ 54 2.67 +/- 0.25 100.000% * 99.9462% (0.76 10.00 3.74 159.41) = 100.000% kept HB3 HIS 22 - HG3 ARG+ 54 21.39 +/- 1.51 0.000% * 0.0538% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 2666 (3.35, 1.60, 27.63 ppm): 6 chemical-shift based assignments, quality = 0.862, support = 4.66, residual support = 158.3: O T HD2 ARG+ 54 - HG3 ARG+ 54 2.85 +/- 0.23 93.314% * 90.2791% (0.87 10.00 4.69 159.41) = 99.322% kept QB PHE 55 - HG3 ARG+ 54 5.86 +/- 0.99 6.054% * 9.4896% (0.49 1.00 3.75 2.43) = 0.677% HB3 CYS 53 - HG3 ARG+ 54 6.82 +/- 0.41 0.561% * 0.0833% (0.80 1.00 0.02 29.17) = 0.001% HD3 PRO 93 - HG3 ARG+ 54 10.45 +/- 0.83 0.048% * 0.0631% (0.61 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 ARG+ 54 11.50 +/- 0.78 0.023% * 0.0260% (0.25 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HG3 ARG+ 54 24.00 +/- 1.08 0.000% * 0.0589% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2667 (7.87, 1.60, 27.63 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 6.48, residual support = 159.4: HN ARG+ 54 - HG3 ARG+ 54 3.60 +/- 0.42 99.954% * 99.3147% (0.87 6.48 159.41) = 100.000% kept HN ASP- 62 - HG3 ARG+ 54 13.68 +/- 0.67 0.045% * 0.1859% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HG3 ARG+ 54 26.62 +/- 0.71 0.001% * 0.1584% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HG3 ARG+ 54 31.77 +/- 0.93 0.000% * 0.3410% (0.97 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.02 A, kept. Peak 2668 (1.61, 1.86, 27.63 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 4.97, residual support = 159.4: O T HG3 ARG+ 54 - HG2 ARG+ 54 1.75 +/- 0.00 99.501% * 98.1061% (0.87 10.00 4.97 159.41) = 100.000% kept QB ALA 57 - HG2 ARG+ 54 4.41 +/- 0.49 0.496% * 0.0224% (0.20 1.00 0.02 0.02) = 0.000% T HB3 LEU 123 - HG3 PRO 68 11.20 +/- 1.72 0.003% * 0.1353% (0.12 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 PRO 68 14.76 +/- 1.71 0.000% * 0.1353% (0.12 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 ARG+ 54 17.85 +/- 1.13 0.000% * 0.2518% (0.22 10.00 0.02 0.02) = 0.000% T HB3 LEU 123 - HG2 ARG+ 54 24.14 +/- 0.73 0.000% * 0.5071% (0.45 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 ARG+ 54 26.08 +/- 1.45 0.000% * 0.5071% (0.45 10.00 0.02 0.02) = 0.000% T HG3 ARG+ 54 - HG3 PRO 68 26.11 +/- 0.88 0.000% * 0.2618% (0.23 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 PRO 68 16.72 +/- 0.44 0.000% * 0.0060% (0.05 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 PRO 68 26.64 +/- 1.19 0.000% * 0.0672% (0.06 10.00 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.00 A, kept. Peak 2669 (2.02, 1.86, 27.63 ppm): 24 chemical-shift based assignments, quality = 0.147, support = 3.11, residual support = 36.2: O HG2 PRO 68 - HG3 PRO 68 1.75 +/- 0.00 91.025% * 18.3378% (0.12 1.00 2.46 36.25) = 73.246% kept O HB3 PRO 68 - HG3 PRO 68 2.70 +/- 0.32 8.950% * 68.1198% (0.22 1.00 4.90 36.25) = 26.753% kept QB GLU- 15 - HG3 PRO 68 7.79 +/- 1.56 0.022% * 0.3324% (0.27 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 PRO 68 12.50 +/- 1.52 0.001% * 0.3324% (0.27 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG2 ARG+ 54 16.07 +/- 0.98 0.000% * 1.2458% (1.00 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG2 ARG+ 54 15.70 +/- 0.85 0.000% * 0.7573% (0.61 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 ARG+ 54 17.72 +/- 1.30 0.000% * 1.2458% (1.00 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG3 PRO 68 14.82 +/- 0.72 0.000% * 0.1753% (0.14 1.00 0.02 0.02) = 0.000% T HB2 GLN 30 - HG2 ARG+ 54 23.90 +/- 1.15 0.000% * 2.4709% (0.20 10.00 0.02 0.02) = 0.000% HB ILE 19 - HG2 ARG+ 54 19.80 +/- 1.04 0.000% * 0.6569% (0.53 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG2 ARG+ 54 22.33 +/- 0.83 0.000% * 1.2458% (1.00 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG2 ARG+ 54 17.48 +/- 0.72 0.000% * 0.2471% (0.20 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG3 PRO 68 14.43 +/- 1.27 0.000% * 0.0659% (0.05 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 ARG+ 54 24.13 +/- 1.59 0.000% * 1.0429% (0.84 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 PRO 68 16.71 +/- 1.74 0.000% * 0.0831% (0.07 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HG3 PRO 68 18.23 +/- 1.26 0.000% * 0.1494% (0.12 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG3 PRO 68 19.61 +/- 1.09 0.000% * 0.2021% (0.16 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 PRO 68 16.40 +/- 0.88 0.000% * 0.0659% (0.05 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG2 ARG+ 54 27.07 +/- 1.46 0.000% * 1.1526% (0.92 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HG2 ARG+ 54 24.30 +/- 1.43 0.000% * 0.5598% (0.45 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 ARG+ 54 24.59 +/- 1.18 0.000% * 0.5598% (0.45 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG3 PRO 68 23.81 +/- 1.10 0.000% * 0.3324% (0.27 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG3 PRO 68 27.69 +/- 0.81 0.000% * 0.3076% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 ARG+ 54 31.95 +/- 0.68 0.000% * 0.3113% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2670 (3.35, 1.86, 27.63 ppm): 12 chemical-shift based assignments, quality = 0.821, support = 4.63, residual support = 151.3: O T HD2 ARG+ 54 - HG2 ARG+ 54 2.79 +/- 0.18 39.884% * 87.1473% (0.87 10.00 4.66 159.41) = 93.680% kept O HD3 PRO 68 - HG3 PRO 68 2.64 +/- 0.30 55.901% * 3.6171% (0.15 1.00 4.77 36.25) = 5.450% kept QB PHE 55 - HG2 ARG+ 54 5.90 +/- 1.03 3.696% * 8.7223% (0.49 1.00 3.57 2.43) = 0.869% HB3 CYS 53 - HG2 ARG+ 54 6.04 +/- 0.69 0.486% * 0.0804% (0.80 1.00 0.02 29.17) = 0.001% HD3 PRO 93 - HG2 ARG+ 54 10.07 +/- 0.60 0.020% * 0.0609% (0.61 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 ARG+ 54 10.79 +/- 0.55 0.012% * 0.0251% (0.25 1.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG3 PRO 68 25.46 +/- 1.40 0.000% * 0.2325% (0.23 10.00 0.02 0.02) = 0.000% HD3 PRO 68 - HG2 ARG+ 54 23.18 +/- 0.64 0.000% * 0.0569% (0.57 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 PRO 68 17.01 +/- 0.58 0.001% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% QB PHE 55 - HG3 PRO 68 21.55 +/- 0.40 0.000% * 0.0130% (0.13 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HG3 PRO 68 23.94 +/- 1.17 0.000% * 0.0215% (0.21 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HG3 PRO 68 26.79 +/- 0.56 0.000% * 0.0163% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 2671 (3.27, 1.86, 27.63 ppm): 2 chemical-shift based assignments, quality = 0.309, support = 3.89, residual support = 159.4: O T HD3 ARG+ 54 - HG2 ARG+ 54 2.52 +/- 0.26 100.000% * 99.7339% (0.31 10.00 3.89 159.41) = 100.000% kept T HD3 ARG+ 54 - HG3 PRO 68 25.80 +/- 1.44 0.000% * 0.2661% (0.08 10.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2672 (4.11, 1.86, 27.63 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.74, residual support = 159.4: O T HA ARG+ 54 - HG2 ARG+ 54 2.46 +/- 0.45 99.976% * 97.8074% (1.00 10.00 4.74 159.41) = 100.000% kept T HA LEU 115 - HG2 ARG+ 54 14.90 +/- 0.71 0.006% * 0.5932% (0.61 10.00 0.02 0.02) = 0.000% T HA LYS+ 81 - HG2 ARG+ 54 19.03 +/- 1.38 0.001% * 0.6327% (0.65 10.00 0.02 0.02) = 0.000% T HA LEU 115 - HG3 PRO 68 17.88 +/- 1.00 0.001% * 0.1583% (0.16 10.00 0.02 0.02) = 0.000% HA ALA 124 - HG3 PRO 68 13.89 +/- 1.99 0.005% * 0.0256% (0.26 1.00 0.02 0.02) = 0.000% HA ALA 34 - HG3 PRO 68 13.75 +/- 0.76 0.006% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% T HA ARG+ 54 - HG3 PRO 68 23.33 +/- 0.44 0.000% * 0.2610% (0.27 10.00 0.02 0.02) = 0.000% HA GLU- 114 - HG2 ARG+ 54 18.37 +/- 0.87 0.002% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG3 PRO 68 18.48 +/- 1.06 0.001% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG2 ARG+ 54 27.50 +/- 0.72 0.000% * 0.0959% (0.98 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HG3 PRO 68 18.53 +/- 1.72 0.001% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% T HA LYS+ 81 - HG3 PRO 68 32.04 +/- 0.48 0.000% * 0.1688% (0.17 10.00 0.02 0.02) = 0.000% HA ASN 28 - HG3 PRO 68 21.96 +/- 0.53 0.000% * 0.0169% (0.17 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG2 ARG+ 54 26.19 +/- 1.09 0.000% * 0.0633% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 34 - HG2 ARG+ 54 27.70 +/- 0.76 0.000% * 0.0439% (0.45 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HG3 PRO 68 21.00 +/- 1.25 0.000% * 0.0046% (0.05 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HG2 ARG+ 54 28.59 +/- 1.38 0.000% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG2 ARG+ 54 33.96 +/- 0.78 0.000% * 0.0515% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 2673 (7.87, 1.86, 27.63 ppm): 8 chemical-shift based assignments, quality = 0.867, support = 6.38, residual support = 159.4: HN ARG+ 54 - HG2 ARG+ 54 3.22 +/- 0.36 99.923% * 99.0373% (0.87 6.38 159.41) = 100.000% kept HN ASP- 62 - HG2 ARG+ 54 12.93 +/- 0.55 0.031% * 0.1884% (0.53 0.02 0.02) = 0.000% HN ASP- 62 - HG3 PRO 68 12.88 +/- 0.35 0.029% * 0.0503% (0.14 0.02 0.02) = 0.000% HN LYS+ 38 - HG3 PRO 68 14.90 +/- 1.29 0.013% * 0.0922% (0.26 0.02 0.02) = 0.000% HN LEU 31 - HG3 PRO 68 19.05 +/- 0.50 0.003% * 0.0428% (0.12 0.02 0.02) = 0.000% HN LEU 31 - HG2 ARG+ 54 25.56 +/- 1.10 0.000% * 0.1605% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HG2 ARG+ 54 30.75 +/- 0.79 0.000% * 0.3456% (0.97 0.02 0.02) = 0.000% HN ARG+ 54 - HG3 PRO 68 25.03 +/- 0.39 0.001% * 0.0829% (0.23 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.05 A, kept. Peak 2674 (1.63, 1.95, 30.44 ppm): 7 chemical-shift based assignments, quality = 0.962, support = 0.0199, residual support = 0.0199: QB ALA 57 - HB3 ARG+ 54 4.96 +/- 0.30 99.472% * 19.4000% (0.97 0.02 0.02) = 99.640% kept HD2 LYS+ 74 - HB3 ARG+ 54 13.36 +/- 0.77 0.307% * 14.5972% (0.73 0.02 0.02) = 0.231% HD3 LYS+ 111 - HB3 ARG+ 54 16.16 +/- 0.69 0.093% * 19.7041% (0.98 0.02 0.02) = 0.095% QD LYS+ 65 - HB3 ARG+ 54 15.89 +/- 0.73 0.098% * 3.5205% (0.18 0.02 0.02) = 0.018% HB3 LEU 123 - HB3 ARG+ 54 23.83 +/- 0.53 0.008% * 19.4000% (0.97 0.02 0.02) = 0.008% QD LYS+ 33 - HB3 ARG+ 54 27.08 +/- 1.04 0.004% * 19.4000% (0.97 0.02 0.02) = 0.004% HB2 LYS+ 121 - HB3 ARG+ 54 21.11 +/- 0.31 0.018% * 3.9782% (0.20 0.02 0.02) = 0.004% Distance limit 2.98 A violated in 20 structures by 1.98 A, eliminated. Peak unassigned. Peak 2675 (7.87, 1.95, 30.44 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 4.43, residual support = 159.4: O HN ARG+ 54 - HB3 ARG+ 54 2.25 +/- 0.38 99.995% * 99.0017% (0.87 4.43 159.41) = 100.000% kept HN ASP- 62 - HB3 ARG+ 54 13.22 +/- 0.30 0.005% * 0.2708% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HB3 ARG+ 54 26.48 +/- 0.71 0.000% * 0.2308% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HB3 ARG+ 54 31.41 +/- 0.67 0.000% * 0.4967% (0.97 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.01 A, kept. Peak 2676 (7.87, 2.05, 30.44 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 6.43, residual support = 159.4: O HN ARG+ 54 - HB2 ARG+ 54 3.27 +/- 0.39 99.909% * 99.0685% (0.87 6.43 159.41) = 100.000% kept HN ASP- 62 - HB2 ARG+ 54 12.60 +/- 0.37 0.037% * 0.1868% (0.53 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 GLU- 14 16.34 +/- 2.36 0.013% * 0.0504% (0.14 0.02 0.02) = 0.000% HN LYS+ 38 - HG2 MET 11 19.14 +/- 4.32 0.015% * 0.0331% (0.09 0.02 0.02) = 0.000% HN LEU 31 - HB2 GLU- 14 15.21 +/- 1.69 0.016% * 0.0234% (0.07 0.02 0.02) = 0.000% HN ASP- 62 - HB2 GLU- 14 17.86 +/- 1.53 0.005% * 0.0275% (0.08 0.02 0.02) = 0.000% HN LEU 31 - HB2 ARG+ 54 26.77 +/- 0.80 0.000% * 0.1592% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 ARG+ 54 31.40 +/- 0.72 0.000% * 0.3426% (0.97 0.02 0.02) = 0.000% HN LEU 31 - HG2 MET 11 21.03 +/- 3.57 0.003% * 0.0154% (0.04 0.02 0.02) = 0.000% HN ARG+ 54 - HB2 GLU- 14 25.95 +/- 1.81 0.001% * 0.0453% (0.13 0.02 0.02) = 0.000% HN ASP- 62 - HG2 MET 11 26.26 +/- 2.02 0.000% * 0.0181% (0.05 0.02 0.02) = 0.000% HN ARG+ 54 - HG2 MET 11 35.34 +/- 1.88 0.000% * 0.0298% (0.08 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.16 A, kept. Peak 2677 (7.27, 4.11, 59.18 ppm): 10 chemical-shift based assignments, quality = 0.246, support = 0.75, residual support = 16.2: QE PHE 59 - HA LEU 115 2.24 +/- 0.18 99.610% * 71.4798% (0.25 0.75 16.25) = 99.990% kept HN PHE 59 - HA ARG+ 54 7.82 +/- 0.39 0.062% * 3.1804% (0.41 0.02 0.02) = 0.003% HN PHE 59 - HA LEU 115 6.57 +/- 0.29 0.192% * 0.9786% (0.13 0.02 16.25) = 0.003% QD PHE 60 - HA ARG+ 54 8.86 +/- 0.91 0.037% * 4.3799% (0.57 0.02 0.02) = 0.002% QD PHE 60 - HA LEU 115 7.76 +/- 1.24 0.088% * 1.3477% (0.17 0.02 0.02) = 0.002% QE PHE 59 - HA ARG+ 54 11.68 +/- 0.27 0.005% * 6.1946% (0.80 0.02 0.02) = 0.000% HN LYS+ 66 - HA LEU 115 11.85 +/- 0.42 0.005% * 2.3333% (0.30 0.02 0.02) = 0.000% HN LYS+ 66 - HA ARG+ 54 16.21 +/- 0.39 0.001% * 7.5830% (0.98 0.02 0.02) = 0.000% HN LYS+ 81 - HA ARG+ 54 19.51 +/- 1.05 0.000% * 1.9290% (0.25 0.02 0.02) = 0.000% HN LYS+ 81 - HA LEU 115 25.00 +/- 0.41 0.000% * 0.5936% (0.08 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 2678 (7.86, 4.11, 59.18 ppm): 10 chemical-shift based assignments, quality = 0.945, support = 6.24, residual support = 154.7: O HN ARG+ 54 - HA ARG+ 54 2.72 +/- 0.03 83.704% * 85.3743% (0.97 6.33 159.41) = 97.006% kept O HN PHE 55 - HA ARG+ 54 3.58 +/- 0.03 16.175% * 13.6364% (0.31 3.16 2.43) = 2.994% kept HN ASP- 62 - HA LEU 115 8.87 +/- 0.34 0.072% * 0.0813% (0.29 0.02 0.02) = 0.000% HN ASP- 62 - HA ARG+ 54 10.88 +/- 0.31 0.021% * 0.2642% (0.95 0.02 0.02) = 0.000% HN ARG+ 54 - HA LEU 115 12.90 +/- 0.29 0.007% * 0.0829% (0.30 0.02 0.02) = 0.000% HN PHE 55 - HA LEU 115 10.99 +/- 0.34 0.020% * 0.0265% (0.09 0.02 1.31) = 0.000% HN LEU 31 - HA ARG+ 54 24.18 +/- 0.80 0.000% * 0.2505% (0.90 0.02 0.02) = 0.000% HN LEU 31 - HA LEU 115 21.86 +/- 0.67 0.000% * 0.0771% (0.28 0.02 0.02) = 0.000% HN LYS+ 38 - HA LEU 115 22.91 +/- 0.45 0.000% * 0.0487% (0.17 0.02 0.02) = 0.000% HN LYS+ 38 - HA ARG+ 54 28.97 +/- 0.73 0.000% * 0.1581% (0.57 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 2679 (7.61, 3.33, 38.95 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 4.28, residual support = 15.5: HN ILE 56 - QB PHE 55 3.01 +/- 0.30 99.286% * 97.4391% (0.57 4.28 15.51) = 99.999% kept HN LYS+ 111 - QB PHE 55 7.13 +/- 0.75 0.609% * 0.1792% (0.22 0.02 0.02) = 0.001% HN LEU 63 - QB PHE 55 11.51 +/- 0.22 0.037% * 0.5529% (0.69 0.02 0.02) = 0.000% QE PHE 60 - QB PHE 55 10.62 +/- 1.06 0.066% * 0.2007% (0.25 0.02 0.02) = 0.000% HZ2 TRP 87 - QB PHE 55 22.54 +/- 1.38 0.001% * 0.6723% (0.84 0.02 0.02) = 0.000% HD21 ASN 28 - QB PHE 55 23.84 +/- 0.67 0.000% * 0.7767% (0.97 0.02 0.02) = 0.000% HN ALA 84 - QB PHE 55 19.73 +/- 0.89 0.001% * 0.1792% (0.22 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 2680 (7.85, 3.33, 38.95 ppm): 6 chemical-shift based assignments, quality = 0.725, support = 2.94, residual support = 19.0: O HN PHE 55 - QB PHE 55 2.08 +/- 0.09 98.872% * 50.1357% (0.73 2.94 19.15) = 98.909% kept HN ARG+ 54 - QB PHE 55 4.41 +/- 0.18 1.121% * 48.7671% (0.61 3.42 2.43) = 1.091% kept HN ASP- 62 - QB PHE 55 10.34 +/- 0.19 0.007% * 0.4337% (0.92 0.02 0.02) = 0.000% HN LEU 31 - QB PHE 55 23.67 +/- 0.65 0.000% * 0.4534% (0.97 0.02 0.02) = 0.000% HN ALA 88 - QB PHE 55 20.84 +/- 1.31 0.000% * 0.1171% (0.25 0.02 0.02) = 0.000% HN LYS+ 38 - QB PHE 55 26.92 +/- 0.62 0.000% * 0.0930% (0.20 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 2681 (7.29, 3.33, 38.95 ppm): 4 chemical-shift based assignments, quality = 0.875, support = 0.0198, residual support = 0.0198: QD PHE 60 - QB PHE 55 9.15 +/- 0.78 92.775% * 36.5548% (0.90 0.02 0.02) = 96.449% kept HN LYS+ 66 - QB PHE 55 15.09 +/- 0.31 5.110% * 16.7569% (0.41 0.02 0.02) = 2.435% kept HN LYS+ 81 - QB PHE 55 20.59 +/- 0.71 0.760% * 40.3993% (0.99 0.02 0.02) = 0.873% HE3 TRP 27 - QB PHE 55 18.77 +/- 0.73 1.355% * 6.2891% (0.15 0.02 0.02) = 0.242% Distance limit 3.14 A violated in 20 structures by 5.92 A, eliminated. Peak unassigned. Peak 2682 (7.61, 1.88, 41.57 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 6.0, residual support = 117.1: O HN ILE 56 - HB ILE 56 2.37 +/- 0.09 99.863% * 96.3267% (0.25 6.00 117.09) = 99.999% kept QE PHE 60 - HB ILE 56 8.56 +/- 1.64 0.124% * 0.7289% (0.57 0.02 2.16) = 0.001% HN LEU 63 - HB ILE 56 10.61 +/- 0.29 0.013% * 0.4391% (0.34 0.02 0.02) = 0.000% HZ2 TRP 87 - HB ILE 56 21.38 +/- 1.16 0.000% * 1.2874% (1.00 0.02 0.02) = 0.000% HD21 ASN 28 - HB ILE 56 22.58 +/- 0.69 0.000% * 1.2178% (0.95 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 2683 (7.34, 1.88, 41.57 ppm): 8 chemical-shift based assignments, quality = 0.583, support = 1.93, residual support = 9.63: QD PHE 55 - HB ILE 56 4.62 +/- 0.63 45.019% * 61.5403% (0.41 2.73 15.51) = 59.561% kept QE PHE 95 - HB ILE 56 4.44 +/- 0.18 54.827% * 34.3054% (0.84 0.75 0.98) = 40.436% kept HD1 TRP 49 - HB ILE 56 14.16 +/- 1.50 0.097% * 0.8370% (0.76 0.02 0.02) = 0.002% HN LEU 67 - HB ILE 56 16.63 +/- 0.75 0.021% * 1.0855% (0.99 0.02 0.02) = 0.000% HD2 HIS 22 - HB ILE 56 18.84 +/- 1.31 0.010% * 0.6643% (0.61 0.02 0.02) = 0.000% HE3 TRP 27 - HB ILE 56 17.03 +/- 0.65 0.018% * 0.3736% (0.34 0.02 0.02) = 0.000% HN THR 23 - HB ILE 56 20.42 +/- 0.67 0.006% * 0.9500% (0.87 0.02 0.02) = 0.000% HD21 ASN 35 - HB ILE 56 26.50 +/- 1.28 0.001% * 0.2438% (0.22 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.08 A, kept. Peak 2684 (0.80, 1.88, 41.57 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.89, residual support = 117.1: O T QD1 ILE 56 - HB ILE 56 2.44 +/- 0.06 99.993% * 99.4902% (0.87 10.00 3.89 117.09) = 100.000% kept T QD2 LEU 123 - HB ILE 56 14.94 +/- 0.44 0.002% * 0.2860% (0.25 10.00 0.02 0.02) = 0.000% QD2 LEU 73 - HB ILE 56 13.74 +/- 1.38 0.004% * 0.0696% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HB ILE 56 16.43 +/- 0.30 0.001% * 0.1029% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 31 - HB ILE 56 21.20 +/- 0.63 0.000% * 0.0514% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 2685 (0.80, 1.72, 31.79 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.44, residual support = 117.1: O T QD1 ILE 56 - QG1 ILE 56 1.90 +/- 0.01 99.994% * 98.2187% (0.87 10.00 3.44 117.09) = 100.000% kept T QD2 LEU 73 - QG1 ILE 56 11.08 +/- 1.17 0.003% * 0.6868% (0.61 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QG1 ILE 56 12.52 +/- 0.26 0.001% * 1.0155% (0.90 10.00 0.02 0.02) = 0.000% QD2 LEU 123 - QG1 ILE 56 12.02 +/- 0.43 0.002% * 0.0282% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 31 - QG1 ILE 56 17.41 +/- 0.53 0.000% * 0.0508% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 2686 (1.28, 0.79, 56.43 ppm): 7 chemical-shift based assignments, quality = 0.723, support = 3.93, residual support = 117.1: T QG2 ILE 56 - QD1 ILE 56 3.25 +/- 0.02 99.638% * 98.5057% (0.72 10.00 3.93 117.09) = 100.000% kept T QB ALA 34 - QD1 ILE 56 14.91 +/- 0.38 0.011% * 1.1899% (0.87 10.00 0.02 0.02) = 0.000% QB ALA 91 - QD1 ILE 56 9.53 +/- 0.49 0.167% * 0.0398% (0.29 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD1 ILE 56 9.47 +/- 0.32 0.168% * 0.0255% (0.19 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QD1 ILE 56 17.56 +/- 0.44 0.004% * 0.1263% (0.93 1.00 0.02 0.02) = 0.000% QG2 THR 39 - QD1 ILE 56 14.99 +/- 0.56 0.011% * 0.0398% (0.29 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QD1 ILE 56 21.80 +/- 1.92 0.001% * 0.0730% (0.54 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.20 A, kept. Peak 2687 (1.43, 0.79, 56.43 ppm): 14 chemical-shift based assignments, quality = 0.734, support = 2.13, residual support = 5.16: QB ALA 110 - QD1 ILE 56 3.12 +/- 0.40 15.165% * 88.8714% (0.85 1.00 2.51 6.28) = 82.063% kept HB3 LEU 115 - QD1 ILE 56 2.13 +/- 0.34 84.728% * 3.4758% (0.21 1.00 0.39 0.02) = 17.932% kept QB ALA 61 - QD1 ILE 56 6.93 +/- 0.27 0.081% * 0.7893% (0.94 1.00 0.02 0.02) = 0.004% T HD3 LYS+ 121 - QD1 ILE 56 10.67 +/- 0.46 0.006% * 2.1993% (0.26 10.00 0.02 0.02) = 0.001% QG LYS+ 66 - QD1 ILE 56 9.67 +/- 0.55 0.011% * 0.6862% (0.82 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 ILE 56 13.21 +/- 0.87 0.002% * 0.7754% (0.93 1.00 0.02 0.02) = 0.000% HG LEU 73 - QD1 ILE 56 14.22 +/- 0.45 0.001% * 0.5434% (0.65 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 ILE 56 12.26 +/- 0.62 0.003% * 0.1972% (0.24 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD1 ILE 56 16.55 +/- 0.63 0.000% * 0.6607% (0.79 1.00 0.02 0.02) = 0.000% HG LEU 40 - QD1 ILE 56 13.72 +/- 0.48 0.001% * 0.1761% (0.21 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD1 ILE 56 17.85 +/- 1.20 0.000% * 0.7302% (0.87 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD1 ILE 56 13.54 +/- 1.22 0.001% * 0.1221% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD1 ILE 56 16.24 +/- 0.80 0.000% * 0.3252% (0.39 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 ILE 56 19.20 +/- 1.25 0.000% * 0.4478% (0.54 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 2688 (1.71, 0.79, 56.43 ppm): 8 chemical-shift based assignments, quality = 0.848, support = 3.44, residual support = 117.1: O T QG1 ILE 56 - QD1 ILE 56 1.90 +/- 0.01 99.924% * 98.9931% (0.85 10.00 3.44 117.09) = 100.000% kept HD2 LYS+ 111 - QD1 ILE 56 6.72 +/- 0.39 0.055% * 0.0341% (0.29 1.00 0.02 2.28) = 0.000% HB3 MET 92 - QD1 ILE 56 8.58 +/- 0.91 0.015% * 0.0454% (0.39 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - QD1 ILE 56 13.46 +/- 0.58 0.001% * 0.6249% (0.54 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 ILE 56 10.04 +/- 0.78 0.005% * 0.0844% (0.72 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 ILE 56 15.02 +/- 0.40 0.000% * 0.0884% (0.76 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 ILE 56 15.96 +/- 0.61 0.000% * 0.0884% (0.76 1.00 0.02 0.02) = 0.000% HB ILE 89 - QD1 ILE 56 14.85 +/- 0.45 0.000% * 0.0414% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 2689 (1.89, 0.79, 56.43 ppm): 10 chemical-shift based assignments, quality = 0.723, support = 3.89, residual support = 117.1: O T HB ILE 56 - QD1 ILE 56 2.44 +/- 0.06 99.587% * 98.1990% (0.72 10.00 3.89 117.09) = 100.000% kept HB3 PRO 58 - QD1 ILE 56 6.40 +/- 0.33 0.326% * 0.1152% (0.85 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD1 ILE 56 9.57 +/- 0.58 0.029% * 0.1274% (0.94 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD1 ILE 56 8.62 +/- 0.35 0.053% * 0.0438% (0.32 1.00 0.02 0.02) = 0.000% T HB3 GLN 30 - QD1 ILE 56 17.85 +/- 0.54 0.001% * 1.2736% (0.94 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD1 ILE 56 14.58 +/- 0.70 0.002% * 0.0320% (0.24 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD1 ILE 56 20.86 +/- 1.61 0.000% * 0.1152% (0.85 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD1 ILE 56 18.18 +/- 0.49 0.001% * 0.0397% (0.29 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD1 ILE 56 18.58 +/- 0.51 0.001% * 0.0254% (0.19 1.00 0.02 0.02) = 0.000% HG3 MET 11 - QD1 ILE 56 28.44 +/- 1.45 0.000% * 0.0286% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 2690 (3.46, 0.79, 56.43 ppm): 4 chemical-shift based assignments, quality = 0.79, support = 1.82, residual support = 8.57: T HA LYS+ 112 - QD1 ILE 56 3.03 +/- 0.28 99.672% * 99.8486% (0.79 10.00 1.82 8.57) = 100.000% kept HB THR 46 - QD1 ILE 56 8.56 +/- 1.10 0.301% * 0.0405% (0.29 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - QD1 ILE 56 12.42 +/- 0.51 0.025% * 0.0744% (0.54 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - QD1 ILE 56 18.86 +/- 0.69 0.002% * 0.0365% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.05 A, kept. Peak 2691 (4.46, 0.79, 56.43 ppm): 6 chemical-shift based assignments, quality = 0.933, support = 2.98, residual support = 6.51: HA ALA 110 - QD1 ILE 56 2.49 +/- 0.36 96.963% * 48.6393% (0.94 2.96 6.28) = 97.488% kept HA PHE 55 - QD1 ILE 56 4.89 +/- 0.23 2.393% * 50.7655% (0.76 3.82 15.51) = 2.511% kept HA VAL 107 - QD1 ILE 56 6.03 +/- 0.39 0.610% * 0.1246% (0.36 0.02 0.02) = 0.002% HA ALA 91 - QD1 ILE 56 11.46 +/- 0.82 0.016% * 0.0828% (0.24 0.02 0.02) = 0.000% HA GLN 90 - QD1 ILE 56 14.19 +/- 0.51 0.004% * 0.3140% (0.89 0.02 0.02) = 0.000% HA VAL 42 - QD1 ILE 56 11.20 +/- 0.38 0.015% * 0.0739% (0.21 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.03 A, kept. Peak 2692 (6.90, 0.79, 56.43 ppm): 1 chemical-shift based assignment, quality = 0.821, support = 0.02, residual support = 0.02: HN LYS+ 65 - QD1 ILE 56 10.63 +/- 0.31 100.000% *100.0000% (0.82 0.02 0.02) = 100.000% kept Distance limit 3.26 A violated in 20 structures by 7.36 A, eliminated. Peak unassigned. Peak 2693 (7.23, 0.79, 56.43 ppm): 3 chemical-shift based assignments, quality = 0.292, support = 0.88, residual support = 21.2: HN PHE 59 - QD1 ILE 56 3.63 +/- 0.22 99.853% * 88.3496% (0.29 0.88 21.21) = 99.991% kept HN HIS 122 - QD1 ILE 56 10.88 +/- 0.40 0.143% * 5.6440% (0.82 0.02 0.02) = 0.009% HH2 TRP 87 - QD1 ILE 56 20.30 +/- 0.95 0.004% * 6.0064% (0.87 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 2 structures by 0.29 A, kept. Peak 2694 (7.39, 0.79, 56.43 ppm): 4 chemical-shift based assignments, quality = 0.422, support = 0.02, residual support = 24.5: HN ALA 57 - QD1 ILE 56 4.38 +/- 0.11 96.744% * 20.7175% (0.42 0.02 25.25) = 97.215% kept HE21 GLN 116 - QD1 ILE 56 7.84 +/- 0.62 3.214% * 17.3432% (0.36 0.02 0.02) = 2.704% kept HE21 GLN 90 - QD1 ILE 56 16.67 +/- 0.87 0.035% * 44.5961% (0.91 0.02 0.02) = 0.075% HD21 ASN 35 - QD1 ILE 56 21.81 +/- 1.13 0.007% * 17.3432% (0.36 0.02 0.02) = 0.006% Distance limit 3.69 A violated in 12 structures by 0.66 A, eliminated. Peak unassigned. Peak 2695 (7.61, 0.79, 56.43 ppm): 5 chemical-shift based assignments, quality = 0.236, support = 4.58, residual support = 117.1: HN ILE 56 - QD1 ILE 56 3.51 +/- 0.17 96.665% * 95.2419% (0.24 4.58 117.09) = 99.970% kept QE PHE 60 - QD1 ILE 56 7.28 +/- 1.36 2.224% * 0.9441% (0.54 0.02 2.16) = 0.023% HN LEU 63 - QD1 ILE 56 7.50 +/- 0.33 1.103% * 0.5688% (0.32 0.02 0.02) = 0.007% HZ2 TRP 87 - QD1 ILE 56 18.96 +/- 0.83 0.004% * 1.6676% (0.95 0.02 0.02) = 0.000% HD21 ASN 28 - QD1 ILE 56 19.53 +/- 0.53 0.003% * 1.5775% (0.89 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.14 A, kept. Peak 2696 (8.51, 0.79, 56.43 ppm): 4 chemical-shift based assignments, quality = 0.498, support = 1.74, residual support = 8.57: HN LYS+ 112 - QD1 ILE 56 4.01 +/- 0.30 99.655% * 97.4191% (0.50 1.74 8.57) = 99.998% kept HN VAL 75 - QD1 ILE 56 10.90 +/- 0.49 0.279% * 0.4746% (0.21 0.02 0.02) = 0.001% HN ASP- 78 - QD1 ILE 56 13.85 +/- 0.50 0.065% * 1.3791% (0.61 0.02 0.02) = 0.001% HN MET 11 - QD1 ILE 56 28.92 +/- 1.73 0.001% * 0.7272% (0.32 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 5 structures by 0.46 A, kept. Peak 2697 (3.18, 1.72, 31.79 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 3.0, residual support = 21.2: T HB3 PHE 59 - QG1 ILE 56 3.63 +/- 0.29 85.171% * 99.8494% (0.38 10.00 3.00 21.21) = 99.974% kept HB2 PHE 95 - QG1 ILE 56 5.02 +/- 0.46 14.829% * 0.1506% (0.57 1.00 0.02 0.98) = 0.026% Distance limit 3.54 A violated in 0 structures by 0.14 A, kept. Peak 2698 (3.35, 1.72, 31.79 ppm): 6 chemical-shift based assignments, quality = 0.345, support = 2.51, residual support = 21.1: T HB2 PHE 59 - QG1 ILE 56 2.89 +/- 0.16 94.663% * 73.3149% (0.34 10.00 2.49 21.21) = 98.700% kept QB PHE 55 - QG1 ILE 56 5.14 +/- 0.40 3.505% * 25.9853% (0.61 1.00 3.99 15.51) = 1.295% kept HB3 CYS 53 - QG1 ILE 56 6.26 +/- 0.37 0.988% * 0.1928% (0.90 1.00 0.02 0.02) = 0.003% HD3 PRO 93 - QG1 ILE 56 6.51 +/- 0.26 0.783% * 0.1561% (0.73 1.00 0.02 0.02) = 0.002% HD2 ARG+ 54 - QG1 ILE 56 10.12 +/- 0.51 0.057% * 0.2033% (0.95 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - QG1 ILE 56 15.80 +/- 0.59 0.004% * 0.1476% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2699 (6.90, 1.72, 31.79 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 0.02, residual support = 0.02: HN LYS+ 65 - QG1 ILE 56 11.12 +/- 0.34 100.000% *100.0000% (0.87 0.02 0.02) = 100.000% kept Distance limit 3.80 A violated in 20 structures by 7.32 A, eliminated. Peak unassigned. Peak 2700 (7.21, 1.72, 31.79 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 1.97, residual support = 21.2: QD PHE 59 - QG1 ILE 56 3.43 +/- 0.47 99.923% * 96.4507% (0.34 1.97 21.21) = 99.999% kept HN HIS 122 - QG1 ILE 56 11.95 +/- 0.36 0.067% * 1.1777% (0.41 0.02 0.02) = 0.001% HD1 TRP 27 - QG1 ILE 56 18.02 +/- 0.68 0.006% * 0.9772% (0.34 0.02 0.02) = 0.000% HH2 TRP 87 - QG1 ILE 56 19.79 +/- 0.97 0.004% * 1.3944% (0.49 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.09 A, kept. Peak 2701 (7.61, 4.38, 60.23 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 5.05, residual support = 117.1: O HN ILE 56 - HA ILE 56 2.92 +/- 0.01 99.522% * 95.6645% (0.25 5.05 117.09) = 99.996% kept QE PHE 60 - HA ILE 56 8.25 +/- 1.06 0.305% * 0.8603% (0.57 0.02 2.16) = 0.003% HN LEU 63 - HA ILE 56 8.45 +/- 0.26 0.173% * 0.5183% (0.34 0.02 0.02) = 0.001% HZ2 TRP 87 - HA ILE 56 23.00 +/- 0.92 0.000% * 1.5195% (1.00 0.02 0.02) = 0.000% HD21 ASN 28 - HA ILE 56 23.28 +/- 0.67 0.000% * 1.4374% (0.95 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2702 (3.81, 1.64, 57.72 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 5.07, residual support = 25.3: T HD2 PRO 58 - QB ALA 57 2.25 +/- 0.09 96.589% * 98.8080% (0.95 10.00 5.07 25.30) = 99.999% kept HB2 CYS 53 - QB ALA 57 4.42 +/- 0.88 3.410% * 0.0356% (0.34 1.00 0.02 0.02) = 0.001% T HA VAL 83 - QB ALA 57 17.90 +/- 0.82 0.000% * 1.0238% (0.98 10.00 0.02 0.02) = 0.000% HA GLU- 100 - QB ALA 57 21.35 +/- 0.72 0.000% * 0.1035% (0.99 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - QB ALA 57 21.76 +/- 0.81 0.000% * 0.0290% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 2703 (7.44, 1.64, 57.72 ppm): 6 chemical-shift based assignments, quality = 0.175, support = 4.58, residual support = 23.2: O HN ALA 57 - QB ALA 57 2.10 +/- 0.03 99.992% * 93.7134% (0.18 4.58 23.21) = 100.000% kept HE21 GLN 17 - QB ALA 57 13.58 +/- 1.27 0.002% * 1.6962% (0.73 0.02 0.02) = 0.000% HE21 GLN 116 - QB ALA 57 11.67 +/- 1.14 0.004% * 0.5201% (0.22 0.02 0.02) = 0.000% HN ALA 120 - QB ALA 57 13.33 +/- 0.15 0.002% * 1.3225% (0.57 0.02 0.02) = 0.000% HN ALA 124 - QB ALA 57 17.20 +/- 0.33 0.000% * 1.9511% (0.84 0.02 0.02) = 0.000% HN LEU 123 - QB ALA 57 15.75 +/- 0.31 0.001% * 0.7968% (0.34 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 2704 (7.42, 4.26, 57.40 ppm): 5 chemical-shift based assignments, quality = 0.566, support = 4.21, residual support = 23.2: O HN ALA 57 - HA ALA 57 2.88 +/- 0.02 99.975% * 98.1365% (0.57 4.21 23.21) = 100.000% kept HE21 GLN 116 - HA ALA 57 13.11 +/- 1.30 0.013% * 0.5322% (0.65 0.02 0.02) = 0.000% HN ALA 120 - HA ALA 57 14.48 +/- 0.24 0.006% * 0.7939% (0.97 0.02 0.02) = 0.000% HE21 GLN 17 - HA ALA 57 15.79 +/- 1.31 0.004% * 0.2287% (0.28 0.02 0.02) = 0.000% HN ALA 124 - HA ALA 57 19.12 +/- 0.42 0.001% * 0.3087% (0.38 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 2705 (1.65, 4.26, 57.40 ppm): 12 chemical-shift based assignments, quality = 0.526, support = 2.81, residual support = 23.2: O T QB ALA 57 - HA ALA 57 2.14 +/- 0.01 99.843% * 98.9094% (0.53 10.00 2.81 23.21) = 100.000% kept HD2 LYS+ 74 - HA ALA 57 6.94 +/- 0.77 0.116% * 0.1570% (0.84 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - HA ALA 57 10.57 +/- 0.65 0.007% * 0.1686% (0.90 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA ALA 57 8.40 +/- 0.67 0.031% * 0.0329% (0.18 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA ALA 57 15.65 +/- 0.26 0.001% * 0.1735% (0.92 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA ALA 57 15.82 +/- 0.35 0.001% * 0.0915% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA ALA 57 17.69 +/- 0.83 0.000% * 0.1570% (0.84 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HA ALA 57 22.66 +/- 3.17 0.000% * 0.1291% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA ALA 57 18.28 +/- 0.49 0.000% * 0.0469% (0.25 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA ALA 57 17.39 +/- 0.43 0.000% * 0.0290% (0.15 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HA ALA 57 20.78 +/- 1.21 0.000% * 0.0469% (0.25 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA ALA 57 22.78 +/- 0.93 0.000% * 0.0580% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 2706 (8.06, 2.35, 31.07 ppm): 5 chemical-shift based assignments, quality = 0.225, support = 0.02, residual support = 0.02: HN CYS 53 - HB2 PRO 58 11.66 +/- 0.38 94.894% * 5.7685% (0.15 0.02 0.02) = 85.228% kept HN LEU 80 - HB2 PRO 58 21.56 +/- 0.90 2.461% * 11.5391% (0.31 0.02 0.02) = 4.421% kept HN GLN 32 - HB2 PRO 58 26.26 +/- 0.79 0.754% * 37.3861% (1.00 0.02 0.02) = 4.387% kept HN ALA 34 - HB2 PRO 58 24.11 +/- 0.72 1.258% * 15.3699% (0.41 0.02 0.02) = 3.011% kept HN SER 85 - HB2 PRO 58 26.94 +/- 0.51 0.634% * 29.9364% (0.80 0.02 0.02) = 2.953% kept Distance limit 3.81 A violated in 20 structures by 7.75 A, eliminated. Peak unassigned. Peak 2707 (7.26, 1.89, 31.07 ppm): 6 chemical-shift based assignments, quality = 0.606, support = 6.27, residual support = 37.7: O HN PHE 59 - HB3 PRO 58 3.94 +/- 0.30 97.458% * 98.9631% (0.61 6.27 37.67) = 99.994% kept QE PHE 59 - HB3 PRO 58 9.21 +/- 0.41 0.606% * 0.4308% (0.83 0.02 37.67) = 0.003% QD PHE 60 - HB3 PRO 58 8.17 +/- 0.60 1.563% * 0.1209% (0.23 0.02 0.02) = 0.002% HN LYS+ 66 - HB3 PRO 58 10.36 +/- 0.41 0.332% * 0.3322% (0.64 0.02 0.02) = 0.001% HN HIS 122 - HB3 PRO 58 14.53 +/- 0.64 0.041% * 0.0860% (0.17 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 PRO 58 29.61 +/- 0.81 0.001% * 0.0671% (0.13 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.23 A, kept. Peak 2708 (3.81, 1.98, 28.60 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 5.39, residual support = 144.5: O HD2 PRO 58 - HG3 PRO 58 2.36 +/- 0.18 99.971% * 98.9950% (0.95 5.39 144.52) = 100.000% kept HB2 CYS 53 - HG3 PRO 58 9.47 +/- 0.62 0.029% * 0.1323% (0.34 0.02 0.02) = 0.000% HA VAL 83 - HG3 PRO 58 25.65 +/- 0.80 0.000% * 0.3803% (0.98 0.02 0.02) = 0.000% HA GLU- 100 - HG3 PRO 58 26.45 +/- 0.84 0.000% * 0.3845% (0.99 0.02 0.02) = 0.000% HA LYS+ 38 - HG3 PRO 58 27.26 +/- 1.08 0.000% * 0.1079% (0.28 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 2709 (4.42, 1.98, 28.60 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 4.5, residual support = 144.5: O HA PRO 58 - HG3 PRO 58 3.89 +/- 0.03 99.834% * 96.9581% (0.76 4.50 144.52) = 99.999% kept HA THR 46 - HG3 PRO 58 12.30 +/- 0.73 0.106% * 0.5442% (0.97 0.02 0.02) = 0.001% HA GLN 17 - HG3 PRO 58 14.90 +/- 0.81 0.034% * 0.5205% (0.92 0.02 0.02) = 0.000% HA VAL 42 - HG3 PRO 58 16.79 +/- 0.50 0.016% * 0.2116% (0.38 0.02 0.02) = 0.000% HA GLU- 15 - HG3 PRO 58 20.63 +/- 0.80 0.005% * 0.4515% (0.80 0.02 0.02) = 0.000% HA LEU 40 - HG3 PRO 58 21.88 +/- 0.53 0.003% * 0.3420% (0.61 0.02 0.02) = 0.000% HA SER 13 - HG3 PRO 58 26.87 +/- 1.32 0.001% * 0.4515% (0.80 0.02 0.02) = 0.000% HA SER 37 - HG3 PRO 58 29.19 +/- 0.64 0.001% * 0.5205% (0.92 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.30 A, kept. Peak 2710 (7.42, 3.81, 50.93 ppm): 5 chemical-shift based assignments, quality = 0.536, support = 5.64, residual support = 25.3: HN ALA 57 - HD2 PRO 58 1.74 +/- 0.09 99.998% * 98.6006% (0.54 5.64 25.30) = 100.000% kept HE21 GLN 116 - HD2 PRO 58 11.37 +/- 1.37 0.002% * 0.3996% (0.61 0.02 0.02) = 0.000% HN ALA 120 - HD2 PRO 58 13.81 +/- 0.28 0.000% * 0.5962% (0.91 0.02 0.02) = 0.000% HE21 GLN 17 - HD2 PRO 58 17.84 +/- 1.46 0.000% * 0.1718% (0.26 0.02 0.02) = 0.000% HN ALA 124 - HD2 PRO 58 18.65 +/- 0.44 0.000% * 0.2319% (0.36 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 2711 (4.42, 3.72, 50.93 ppm): 16 chemical-shift based assignments, quality = 0.723, support = 6.52, residual support = 144.5: O HA PRO 58 - HD3 PRO 58 3.98 +/- 0.00 97.758% * 97.7769% (0.72 6.52 144.52) = 99.998% kept HA THR 46 - HD3 PRO 58 9.85 +/- 0.62 0.453% * 0.3786% (0.91 0.02 0.02) = 0.002% HA GLN 17 - HD3 PRO 58 14.10 +/- 0.82 0.054% * 0.3621% (0.87 0.02 0.02) = 0.000% HA GLN 17 - HD2 PRO 68 9.62 +/- 0.70 0.553% * 0.0160% (0.04 0.02 0.02) = 0.000% HA VAL 42 - HD3 PRO 58 14.55 +/- 0.33 0.041% * 0.1472% (0.36 0.02 0.02) = 0.000% HA GLU- 15 - HD2 PRO 68 10.11 +/- 0.51 0.381% * 0.0139% (0.03 0.02 0.02) = 0.000% HA LEU 40 - HD2 PRO 68 10.56 +/- 1.48 0.454% * 0.0105% (0.03 0.02 0.02) = 0.000% HA GLU- 15 - HD3 PRO 58 19.67 +/- 0.78 0.007% * 0.3141% (0.76 0.02 0.02) = 0.000% HA LEU 40 - HD3 PRO 58 20.05 +/- 0.27 0.006% * 0.2379% (0.57 0.02 0.02) = 0.000% HA VAL 42 - HD2 PRO 68 12.30 +/- 1.23 0.143% * 0.0065% (0.02 0.02 0.02) = 0.000% HA SER 37 - HD2 PRO 68 14.16 +/- 1.20 0.057% * 0.0160% (0.04 0.02 0.02) = 0.000% HA SER 13 - HD2 PRO 68 14.47 +/- 1.59 0.054% * 0.0139% (0.03 0.02 0.02) = 0.000% HA PRO 58 - HD2 PRO 68 15.13 +/- 0.66 0.034% * 0.0133% (0.03 0.02 0.02) = 0.000% HA SER 13 - HD3 PRO 58 26.12 +/- 1.20 0.001% * 0.3141% (0.76 0.02 0.02) = 0.000% HA SER 37 - HD3 PRO 58 27.60 +/- 0.48 0.001% * 0.3621% (0.87 0.02 0.02) = 0.000% HA THR 46 - HD2 PRO 68 21.77 +/- 0.86 0.004% * 0.0168% (0.04 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.33 A, kept. Peak 2712 (7.42, 3.72, 50.93 ppm): 10 chemical-shift based assignments, quality = 0.536, support = 3.96, residual support = 25.3: HN ALA 57 - HD3 PRO 58 1.98 +/- 0.08 99.984% * 97.9109% (0.54 3.96 25.30) = 100.000% kept HE21 GLN 116 - HD3 PRO 58 10.20 +/- 1.26 0.007% * 0.5653% (0.61 0.02 0.02) = 0.000% HN ALA 120 - HD3 PRO 58 12.37 +/- 0.20 0.002% * 0.8433% (0.91 0.02 0.02) = 0.000% HN ALA 124 - HD3 PRO 58 17.35 +/- 0.38 0.000% * 0.3280% (0.36 0.02 0.02) = 0.000% HE21 GLN 17 - HD3 PRO 58 18.04 +/- 1.33 0.000% * 0.2430% (0.26 0.02 0.02) = 0.000% HN ALA 120 - HD2 PRO 68 13.17 +/- 0.65 0.001% * 0.0373% (0.04 0.02 0.02) = 0.000% HN ALA 124 - HD2 PRO 68 12.05 +/- 0.65 0.002% * 0.0145% (0.02 0.02 0.02) = 0.000% HE21 GLN 17 - HD2 PRO 68 12.35 +/- 1.37 0.002% * 0.0108% (0.01 0.02 0.02) = 0.000% HE21 GLN 116 - HD2 PRO 68 15.52 +/- 1.39 0.001% * 0.0250% (0.03 0.02 0.02) = 0.000% HN ALA 57 - HD2 PRO 68 18.91 +/- 0.53 0.000% * 0.0219% (0.02 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 2713 (1.64, 3.72, 50.93 ppm): 18 chemical-shift based assignments, quality = 0.873, support = 3.3, residual support = 25.3: QB ALA 57 - HD3 PRO 58 3.38 +/- 0.07 98.707% * 96.7335% (0.87 3.30 25.30) = 99.998% kept HD2 LYS+ 74 - HD3 PRO 58 10.29 +/- 0.77 0.143% * 0.6298% (0.94 0.02 0.02) = 0.001% QD LYS+ 65 - HD3 PRO 58 11.07 +/- 0.70 0.090% * 0.3093% (0.46 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD3 PRO 58 13.68 +/- 0.39 0.023% * 0.5698% (0.85 0.02 0.02) = 0.000% QD LYS+ 65 - HD2 PRO 68 9.10 +/- 1.30 0.431% * 0.0137% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 121 - HD3 PRO 58 14.31 +/- 0.17 0.017% * 0.3343% (0.50 0.02 0.02) = 0.000% HB3 LEU 123 - HD3 PRO 58 16.62 +/- 0.42 0.007% * 0.4110% (0.61 0.02 0.02) = 0.000% QD LYS+ 38 - HD2 PRO 68 12.71 +/- 3.62 0.359% * 0.0078% (0.01 0.02 0.02) = 0.000% HB3 LEU 123 - HD2 PRO 68 10.44 +/- 0.70 0.129% * 0.0182% (0.03 0.02 0.02) = 0.000% HB2 LYS+ 121 - HD2 PRO 68 12.84 +/- 0.94 0.038% * 0.0148% (0.02 0.02 0.02) = 0.000% QD LYS+ 33 - HD2 PRO 68 14.21 +/- 1.94 0.029% * 0.0182% (0.03 0.02 0.02) = 0.000% HB VAL 83 - HD3 PRO 58 20.73 +/- 0.76 0.002% * 0.2612% (0.39 0.02 0.02) = 0.000% QD LYS+ 33 - HD3 PRO 58 23.12 +/- 1.23 0.001% * 0.4110% (0.61 0.02 0.02) = 0.000% HD2 LYS+ 74 - HD2 PRO 68 15.60 +/- 0.77 0.011% * 0.0279% (0.04 0.02 0.02) = 0.000% QB ALA 57 - HD2 PRO 68 15.66 +/- 0.44 0.010% * 0.0260% (0.04 0.02 0.02) = 0.000% QD LYS+ 38 - HD3 PRO 58 23.82 +/- 3.10 0.001% * 0.1767% (0.26 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD2 PRO 68 24.86 +/- 0.89 0.001% * 0.0252% (0.04 0.02 0.02) = 0.000% HB VAL 83 - HD2 PRO 68 26.63 +/- 0.97 0.000% * 0.0116% (0.02 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.30 A, kept. Peak 2714 (1.64, 3.81, 50.93 ppm): 9 chemical-shift based assignments, quality = 0.873, support = 5.07, residual support = 25.3: T QB ALA 57 - HD2 PRO 58 2.25 +/- 0.09 99.977% * 97.4262% (0.87 10.00 5.07 25.30) = 100.000% kept T HD2 LYS+ 74 - HD2 PRO 58 10.61 +/- 0.75 0.011% * 1.0461% (0.94 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HD2 PRO 58 10.91 +/- 0.74 0.009% * 0.5137% (0.46 10.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD2 PRO 58 15.08 +/- 0.46 0.001% * 0.0947% (0.85 1.00 0.02 0.02) = 0.000% T HB VAL 83 - HD2 PRO 58 21.12 +/- 0.85 0.000% * 0.4339% (0.39 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HD2 PRO 58 15.92 +/- 0.19 0.001% * 0.0555% (0.50 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HD2 PRO 58 17.74 +/- 0.49 0.000% * 0.0683% (0.61 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HD2 PRO 58 24.83 +/- 3.26 0.000% * 0.2934% (0.26 10.00 0.02 0.02) = 0.000% QD LYS+ 33 - HD2 PRO 58 23.62 +/- 1.26 0.000% * 0.0683% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 2715 (3.81, 3.72, 50.93 ppm): 10 chemical-shift based assignments, quality = 0.895, support = 7.73, residual support = 144.5: O T HD2 PRO 58 - HD3 PRO 58 1.75 +/- 0.00 99.981% * 99.6708% (0.89 10.00 7.73 144.52) = 100.000% kept HB2 CYS 53 - HD3 PRO 58 7.57 +/- 0.59 0.018% * 0.0359% (0.32 1.00 0.02 0.02) = 0.000% T HD2 PRO 58 - HD2 PRO 68 18.49 +/- 0.61 0.000% * 0.0441% (0.04 10.00 0.02 0.02) = 0.000% HA GLU- 100 - HD2 PRO 68 14.17 +/- 1.79 0.001% * 0.0046% (0.04 1.00 0.02 0.02) = 0.000% HA VAL 83 - HD3 PRO 58 23.05 +/- 0.75 0.000% * 0.1033% (0.93 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HD3 PRO 58 24.55 +/- 0.66 0.000% * 0.1044% (0.94 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HD2 PRO 68 13.46 +/- 2.13 0.001% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HD3 PRO 58 25.50 +/- 0.83 0.000% * 0.0293% (0.26 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HD2 PRO 68 22.61 +/- 1.10 0.000% * 0.0016% (0.01 1.00 0.02 0.02) = 0.000% HA VAL 83 - HD2 PRO 68 28.81 +/- 1.07 0.000% * 0.0046% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2716 (3.72, 3.81, 50.93 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 7.73, residual support = 144.5: O T HD3 PRO 58 - HD2 PRO 58 1.75 +/- 0.00 99.990% * 99.5891% (0.95 10.00 7.73 144.52) = 100.000% kept HA ALA 61 - HD2 PRO 58 8.22 +/- 0.27 0.010% * 0.0446% (0.42 1.00 0.02 1.13) = 0.000% T HD2 PRO 68 - HD2 PRO 58 18.49 +/- 0.61 0.000% * 0.2769% (0.26 10.00 0.02 0.02) = 0.000% HA VAL 75 - HD2 PRO 58 15.63 +/- 0.66 0.000% * 0.0893% (0.85 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2717 (7.24, 3.81, 50.93 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 6.62, residual support = 37.7: HN PHE 59 - HD2 PRO 58 3.71 +/- 0.03 99.503% * 99.0657% (0.69 6.62 37.67) = 99.999% kept QE PHE 59 - HD2 PRO 58 9.02 +/- 0.10 0.480% * 0.1406% (0.32 0.02 37.67) = 0.001% HN HIS 122 - HD2 PRO 58 15.99 +/- 0.27 0.016% * 0.4039% (0.93 0.02 0.02) = 0.000% HH2 TRP 87 - HD2 PRO 58 27.07 +/- 0.96 0.001% * 0.3898% (0.89 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 2718 (1.74, 3.16, 39.73 ppm): 3 chemical-shift based assignments, quality = 0.526, support = 3.0, residual support = 21.2: T QG1 ILE 56 - HB3 PHE 59 3.63 +/- 0.29 99.987% * 99.6917% (0.53 10.00 3.00 21.21) = 100.000% kept HB3 LYS+ 99 - HB3 PHE 59 17.44 +/- 0.95 0.009% * 0.1226% (0.65 1.00 0.02 0.02) = 0.000% HB ILE 89 - HB3 PHE 59 19.48 +/- 0.59 0.004% * 0.1857% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.16 A, kept. Peak 2719 (2.43, 3.16, 39.73 ppm): 6 chemical-shift based assignments, quality = 0.473, support = 0.65, residual support = 5.75: HB3 ASP- 62 - HB3 PHE 59 5.61 +/- 0.67 28.687% * 68.1156% (0.45 0.75 6.59) = 84.082% kept QE LYS+ 112 - HB3 PHE 59 4.98 +/- 1.30 61.802% * 3.2442% (0.80 0.02 0.02) = 8.627% kept HB VAL 107 - HB3 PHE 59 6.26 +/- 0.29 9.410% * 17.9717% (0.38 0.24 2.89) = 7.277% kept HB3 PHE 45 - HB3 PHE 59 13.39 +/- 0.53 0.097% * 3.2442% (0.80 0.02 0.02) = 0.014% HB3 ASP- 86 - HB3 PHE 59 25.04 +/- 0.97 0.002% * 3.5144% (0.87 0.02 0.02) = 0.000% HG2 GLU- 29 - HB3 PHE 59 27.26 +/- 0.79 0.001% * 3.9100% (0.97 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 2 structures by 0.39 A, kept. Peak 2720 (1.75, 3.32, 39.73 ppm): 6 chemical-shift based assignments, quality = 0.175, support = 2.49, residual support = 21.2: T QG1 ILE 56 - HB2 PHE 59 2.89 +/- 0.16 99.974% * 99.0024% (0.18 10.00 2.49 21.21) = 100.000% kept HB VAL 43 - HB2 PHE 59 12.30 +/- 0.59 0.019% * 0.1928% (0.34 1.00 0.02 0.02) = 0.000% HB ILE 89 - HB2 PHE 59 18.08 +/- 0.55 0.002% * 0.3657% (0.65 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB2 PHE 59 17.16 +/- 0.77 0.003% * 0.1410% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB2 PHE 59 17.26 +/- 0.86 0.002% * 0.1410% (0.25 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HB2 PHE 59 21.70 +/- 0.81 0.001% * 0.1572% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2721 (7.23, 3.16, 39.73 ppm): 3 chemical-shift based assignments, quality = 0.309, support = 4.98, residual support = 56.4: O HN PHE 59 - HB3 PHE 59 2.46 +/- 0.15 99.984% * 97.7221% (0.31 4.98 56.38) = 100.000% kept HN HIS 122 - HB3 PHE 59 10.71 +/- 0.22 0.016% * 1.1035% (0.87 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 PHE 59 25.52 +/- 1.03 0.000% * 1.1744% (0.92 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 2723 (7.25, 3.32, 39.73 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.37, residual support = 56.4: O HN PHE 59 - HB2 PHE 59 2.28 +/- 0.15 98.120% * 98.9835% (1.00 4.37 56.38) = 99.993% kept QE PHE 59 - HB2 PHE 59 4.47 +/- 0.01 1.857% * 0.3630% (0.80 0.02 56.38) = 0.007% HN LYS+ 66 - HB2 PHE 59 10.02 +/- 0.31 0.016% * 0.1399% (0.31 0.02 0.02) = 0.000% HN HIS 122 - HB2 PHE 59 11.39 +/- 0.27 0.007% * 0.2750% (0.61 0.02 0.02) = 0.000% HH2 TRP 87 - HB2 PHE 59 24.30 +/- 0.93 0.000% * 0.2385% (0.53 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 2724 (2.65, 4.35, 60.90 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 1.5, residual support = 6.59: HB2 ASP- 62 - HA PHE 59 3.42 +/- 0.23 99.839% * 97.0773% (0.99 1.00 1.50 6.59) = 99.997% kept T QB ASP- 113 - HA PHE 59 10.50 +/- 0.24 0.130% * 2.2871% (0.18 10.00 0.02 0.02) = 0.003% HB2 PRO 52 - HA PHE 59 13.32 +/- 0.68 0.031% * 0.6357% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.06 A, kept. Peak 2725 (2.48, 4.35, 60.90 ppm): 5 chemical-shift based assignments, quality = 0.175, support = 2.96, residual support = 6.59: HB3 ASP- 62 - HA PHE 59 3.27 +/- 0.75 98.447% * 85.4423% (0.18 1.00 2.96 6.59) = 99.979% kept HG3 GLN 116 - HA PHE 59 7.32 +/- 0.57 1.532% * 1.1256% (0.34 1.00 0.02 0.02) = 0.020% HG3 MET 96 - HA PHE 59 14.71 +/- 0.48 0.019% * 1.7360% (0.53 1.00 0.02 0.02) = 0.000% T HB3 TRP 87 - HA PHE 59 22.94 +/- 0.65 0.001% * 9.1744% (0.28 10.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HA PHE 59 26.56 +/- 1.63 0.001% * 2.5217% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.04 A, kept. Peak 2726 (7.25, 4.35, 60.90 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 56.4: O HN PHE 59 - HA PHE 59 2.71 +/- 0.02 96.873% * 99.1059% (1.00 4.97 56.38) = 99.990% kept QE PHE 59 - HA PHE 59 4.90 +/- 0.21 2.914% * 0.3193% (0.80 0.02 56.38) = 0.010% HN LYS+ 66 - HA PHE 59 7.91 +/- 0.46 0.168% * 0.1231% (0.31 0.02 0.02) = 0.000% HN HIS 122 - HA PHE 59 9.76 +/- 0.29 0.045% * 0.2419% (0.61 0.02 0.02) = 0.000% HH2 TRP 87 - HA PHE 59 26.78 +/- 0.79 0.000% * 0.2098% (0.53 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 2727 (8.20, 3.16, 39.73 ppm): 4 chemical-shift based assignments, quality = 0.606, support = 3.99, residual support = 20.3: HN PHE 60 - HB3 PHE 59 3.74 +/- 0.10 85.398% * 98.7497% (0.61 3.99 20.30) = 99.972% kept HN GLN 116 - HB3 PHE 59 5.22 +/- 0.40 13.016% * 0.1431% (0.18 0.02 0.02) = 0.022% HN THR 118 - HB3 PHE 59 7.34 +/- 0.31 1.582% * 0.3066% (0.38 0.02 5.68) = 0.006% HN GLU- 15 - HB3 PHE 59 20.71 +/- 0.80 0.003% * 0.8006% (0.98 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.10 A, kept. Peak 2729 (7.28, 3.92, 62.21 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.85, residual support = 69.3: QD PHE 60 - HA PHE 60 2.86 +/- 0.28 77.522% * 91.3817% (1.00 3.91 70.53) = 97.590% kept QE PHE 59 - HA PHE 60 3.79 +/- 0.68 22.119% * 7.9035% (0.25 1.35 20.30) = 2.408% kept HN LYS+ 66 - HA PHE 60 7.13 +/- 0.29 0.359% * 0.3400% (0.73 0.02 0.02) = 0.002% HN LYS+ 81 - HA PHE 60 21.08 +/- 0.76 0.001% * 0.3749% (0.80 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 2730 (8.20, 3.92, 62.21 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 4.93, residual support = 70.5: O HN PHE 60 - HA PHE 60 2.78 +/- 0.04 99.894% * 98.9870% (0.61 4.93 70.53) = 100.000% kept HN THR 118 - HA PHE 60 9.94 +/- 0.56 0.052% * 0.2484% (0.38 0.02 0.02) = 0.000% HN GLN 116 - HA PHE 60 9.91 +/- 0.42 0.051% * 0.1159% (0.18 0.02 0.02) = 0.000% HN GLU- 15 - HA PHE 60 15.80 +/- 0.77 0.003% * 0.6487% (0.98 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2731 (7.73, 3.92, 62.21 ppm): 7 chemical-shift based assignments, quality = 0.835, support = 5.03, residual support = 41.6: O HN ALA 61 - HA PHE 60 3.61 +/- 0.02 99.964% * 98.3584% (0.84 5.03 41.64) = 100.000% kept HN TRP 27 - HA PHE 60 17.69 +/- 0.71 0.008% * 0.4644% (0.99 0.02 0.02) = 0.000% HN ALA 91 - HA PHE 60 17.56 +/- 0.52 0.008% * 0.4202% (0.90 0.02 0.02) = 0.000% HN THR 39 - HA PHE 60 16.77 +/- 1.00 0.011% * 0.2281% (0.49 0.02 0.02) = 0.000% HD1 TRP 87 - HA PHE 60 19.17 +/- 0.52 0.005% * 0.2101% (0.45 0.02 0.02) = 0.000% HE3 TRP 87 - HA PHE 60 23.08 +/- 0.59 0.001% * 0.2465% (0.53 0.02 0.02) = 0.000% HN GLU- 36 - HA PHE 60 20.18 +/- 0.75 0.003% * 0.0723% (0.15 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 2732 (4.29, 3.40, 40.02 ppm): 12 chemical-shift based assignments, quality = 0.153, support = 0.744, residual support = 0.738: HA ALA 57 - HB2 PHE 60 3.73 +/- 0.44 95.646% * 42.7977% (0.15 0.75 0.74) = 99.229% kept HA ASP- 44 - HB2 PHE 60 6.81 +/- 1.04 4.224% * 7.3803% (1.00 0.02 2.53) = 0.756% HB THR 77 - HB2 PHE 60 14.78 +/- 0.61 0.029% * 7.2502% (0.98 0.02 0.02) = 0.005% HA ILE 103 - HB2 PHE 60 16.00 +/- 0.74 0.021% * 6.8280% (0.92 0.02 0.02) = 0.003% HA1 GLY 51 - HB2 PHE 60 14.34 +/- 0.72 0.033% * 2.7761% (0.38 0.02 0.02) = 0.002% HA GLU- 79 - HB2 PHE 60 16.07 +/- 0.60 0.020% * 4.1877% (0.57 0.02 0.02) = 0.002% HA GLU- 14 - HB2 PHE 60 18.36 +/- 1.31 0.012% * 3.0409% (0.41 0.02 0.02) = 0.001% HA THR 39 - HB2 PHE 60 18.44 +/- 0.68 0.009% * 3.6004% (0.49 0.02 0.02) = 0.001% HA SER 85 - HB2 PHE 60 22.61 +/- 0.46 0.002% * 7.2502% (0.98 0.02 0.02) = 0.000% HA ALA 12 - HB2 PHE 60 24.19 +/- 1.29 0.002% * 3.8916% (0.53 0.02 0.02) = 0.000% HA MET 11 - HB2 PHE 60 27.05 +/- 1.65 0.001% * 7.3967% (1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 PHE 60 23.69 +/- 0.55 0.002% * 3.6004% (0.49 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 3 structures by 0.15 A, kept. Not enough quality. Peak unassigned. Peak 2733 (7.30, 3.40, 40.02 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 3.76, residual support = 70.5: O QD PHE 60 - HB2 PHE 60 2.44 +/- 0.12 99.924% * 98.8200% (0.76 3.76 70.53) = 100.000% kept HN LYS+ 66 - HB2 PHE 60 9.07 +/- 0.33 0.041% * 0.1911% (0.28 0.02 0.02) = 0.000% QD PHE 55 - HB2 PHE 60 9.58 +/- 0.57 0.030% * 0.1361% (0.20 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 PHE 60 12.94 +/- 0.63 0.005% * 0.1714% (0.25 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 PHE 60 19.22 +/- 0.59 0.000% * 0.6814% (0.99 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2734 (7.74, 3.40, 40.02 ppm): 8 chemical-shift based assignments, quality = 0.375, support = 4.87, residual support = 41.6: HN ALA 61 - HB2 PHE 60 2.85 +/- 0.31 99.988% * 95.7198% (0.38 4.87 41.64) = 100.000% kept HN TRP 27 - HB2 PHE 60 17.19 +/- 0.69 0.002% * 0.8379% (0.80 0.02 0.02) = 0.000% HN ALA 91 - HB2 PHE 60 15.88 +/- 0.63 0.004% * 0.4691% (0.45 0.02 0.02) = 0.000% HD1 TRP 87 - HB2 PHE 60 18.10 +/- 0.55 0.002% * 0.9384% (0.90 0.02 0.02) = 0.000% HN THR 39 - HB2 PHE 60 18.67 +/- 1.15 0.002% * 0.9659% (0.92 0.02 0.02) = 0.000% HN LYS+ 102 - HB2 PHE 60 19.40 +/- 0.80 0.001% * 0.3569% (0.34 0.02 0.02) = 0.000% HN GLU- 36 - HB2 PHE 60 21.53 +/- 0.86 0.001% * 0.5505% (0.53 0.02 0.02) = 0.000% HE3 TRP 87 - HB2 PHE 60 22.32 +/- 0.69 0.001% * 0.1615% (0.15 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 2735 (8.20, 3.40, 40.02 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 4.8, residual support = 70.5: O HN PHE 60 - HB2 PHE 60 2.28 +/- 0.54 99.977% * 98.9584% (0.61 4.80 70.53) = 100.000% kept HN THR 118 - HB2 PHE 60 11.80 +/- 0.77 0.009% * 0.2554% (0.38 0.02 0.02) = 0.000% HN GLU- 15 - HB2 PHE 60 16.37 +/- 1.20 0.003% * 0.6670% (0.98 0.02 0.02) = 0.000% HN GLN 116 - HB2 PHE 60 10.96 +/- 0.76 0.012% * 0.1192% (0.18 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.01 A, kept. Peak 2736 (0.58, 3.92, 62.21 ppm): 7 chemical-shift based assignments, quality = 0.988, support = 2.98, residual support = 10.7: T QD1 LEU 63 - HA PHE 60 2.61 +/- 0.55 67.801% * 92.8961% (1.00 10.00 3.00 10.74) = 97.312% kept QD2 LEU 63 - HA PHE 60 3.72 +/- 1.22 31.737% * 5.4808% (0.57 1.00 2.08 10.74) = 2.687% kept QD2 LEU 115 - HA PHE 60 6.38 +/- 0.57 0.426% * 0.0776% (0.84 1.00 0.02 0.02) = 0.001% T QD1 LEU 73 - HA PHE 60 10.56 +/- 0.75 0.022% * 0.9290% (1.00 10.00 0.02 0.75) = 0.000% T QD1 LEU 104 - HA PHE 60 11.77 +/- 0.56 0.009% * 0.5259% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA PHE 60 14.44 +/- 0.88 0.004% * 0.0744% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA PHE 60 15.98 +/- 0.54 0.002% * 0.0163% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.03 A, kept. Peak 2737 (1.35, 3.92, 62.21 ppm): 15 chemical-shift based assignments, quality = 0.923, support = 1.5, residual support = 10.7: T HB2 LEU 63 - HA PHE 60 2.22 +/- 0.41 98.950% * 98.8172% (0.92 10.00 1.50 10.74) = 99.999% kept HB3 ASP- 44 - HA PHE 60 5.36 +/- 0.47 0.980% * 0.1399% (0.98 1.00 0.02 2.53) = 0.001% HB3 PRO 93 - HA PHE 60 9.62 +/- 0.58 0.034% * 0.1238% (0.87 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA PHE 60 12.53 +/- 1.09 0.005% * 0.1377% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA PHE 60 13.85 +/- 0.65 0.002% * 0.1424% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA PHE 60 11.18 +/- 0.61 0.014% * 0.0220% (0.15 1.00 0.02 0.75) = 0.000% HG2 LYS+ 111 - HA PHE 60 14.19 +/- 0.32 0.003% * 0.0866% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA PHE 60 12.88 +/- 0.53 0.004% * 0.0441% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA PHE 60 16.72 +/- 0.49 0.001% * 0.1280% (0.90 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA PHE 60 13.23 +/- 0.33 0.004% * 0.0318% (0.22 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA PHE 60 18.76 +/- 1.13 0.001% * 0.1192% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA PHE 60 17.75 +/- 0.77 0.001% * 0.0980% (0.69 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA PHE 60 16.05 +/- 0.32 0.001% * 0.0487% (0.34 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA PHE 60 20.06 +/- 2.19 0.000% * 0.0356% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA PHE 60 19.87 +/- 1.01 0.000% * 0.0250% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2739 (0.77, 3.74, 54.57 ppm): 7 chemical-shift based assignments, quality = 0.34, support = 0.0199, residual support = 0.0199: T QG2 VAL 18 - HA ALA 61 3.64 +/- 0.80 98.111% * 23.8406% (0.34 10.00 0.02 0.02) = 99.548% kept T QG1 VAL 41 - HA ALA 61 13.40 +/- 0.40 0.060% * 53.4130% (0.76 10.00 0.02 0.02) = 0.136% QD1 ILE 56 - HA ALA 61 8.99 +/- 0.27 0.730% * 4.2391% (0.61 1.00 0.02 0.02) = 0.132% QD2 LEU 73 - HA ALA 61 9.46 +/- 0.77 0.460% * 6.0626% (0.87 1.00 0.02 0.02) = 0.119% QG2 THR 46 - HA ALA 61 9.51 +/- 0.68 0.455% * 1.7428% (0.25 1.00 0.02 0.02) = 0.034% QG1 VAL 43 - HA ALA 61 11.23 +/- 0.38 0.175% * 3.9569% (0.57 1.00 0.02 0.02) = 0.029% HG LEU 31 - HA ALA 61 17.71 +/- 0.95 0.011% * 6.7450% (0.97 1.00 0.02 0.02) = 0.003% Distance limit 2.85 A violated in 15 structures by 0.92 A, eliminated. Peak unassigned. Peak 2740 (0.42, 3.74, 54.57 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 2.5, residual support = 7.14: T QB ALA 64 - HA ALA 61 3.10 +/- 0.27 99.758% * 98.7496% (0.34 10.00 2.50 7.14) = 99.999% kept QD1 LEU 115 - HA ALA 61 8.91 +/- 0.49 0.219% * 0.1639% (0.57 1.00 0.02 0.02) = 0.000% T QG1 VAL 75 - HA ALA 61 12.72 +/- 0.46 0.024% * 1.0865% (0.38 10.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.06 A, kept. Peak 2741 (6.47, 3.74, 54.57 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 0.75, residual support = 7.14: HN ALA 64 - HA ALA 61 3.66 +/- 0.16 100.000% *100.0000% (0.84 0.75 7.14) = 100.000% kept Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2742 (7.74, 3.74, 54.57 ppm): 8 chemical-shift based assignments, quality = 0.375, support = 2.75, residual support = 17.9: O HN ALA 61 - HA ALA 61 2.78 +/- 0.04 99.995% * 92.6445% (0.38 2.75 17.89) = 100.000% kept HN THR 39 - HA ALA 61 18.10 +/- 1.20 0.002% * 1.6599% (0.92 0.02 0.02) = 0.000% HN TRP 27 - HA ALA 61 18.30 +/- 0.78 0.001% * 1.4399% (0.80 0.02 0.02) = 0.000% HD1 TRP 87 - HA ALA 61 21.75 +/- 0.53 0.000% * 1.6127% (0.90 0.02 0.02) = 0.000% HN ALA 91 - HA ALA 61 19.92 +/- 0.59 0.001% * 0.8062% (0.45 0.02 0.02) = 0.000% HN GLU- 36 - HA ALA 61 21.27 +/- 1.02 0.001% * 0.9461% (0.53 0.02 0.02) = 0.000% HN LYS+ 102 - HA ALA 61 20.67 +/- 0.54 0.001% * 0.6134% (0.34 0.02 0.02) = 0.000% HE3 TRP 87 - HA ALA 61 26.10 +/- 0.63 0.000% * 0.2774% (0.15 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2743 (7.27, 2.97, 40.02 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 3.74, residual support = 70.5: O QD PHE 60 - HB3 PHE 60 2.41 +/- 0.13 97.049% * 98.3369% (0.73 3.74 70.53) = 99.988% kept QE PHE 59 - HB3 PHE 60 5.20 +/- 0.89 1.998% * 0.4682% (0.65 0.02 20.30) = 0.010% HN PHE 59 - HB3 PHE 60 5.47 +/- 0.53 0.914% * 0.2012% (0.28 0.02 20.30) = 0.002% HN LYS+ 66 - HB3 PHE 60 8.98 +/- 0.55 0.038% * 0.7221% (1.00 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 PHE 60 19.09 +/- 0.64 0.000% * 0.2716% (0.38 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2744 (8.21, 2.97, 40.02 ppm): 2 chemical-shift based assignments, quality = 0.198, support = 4.93, residual support = 70.5: O HN PHE 60 - HB3 PHE 60 2.65 +/- 0.48 99.996% * 98.3177% (0.20 4.93 70.53) = 100.000% kept HN GLU- 15 - HB3 PHE 60 16.10 +/- 1.08 0.004% * 1.6823% (0.84 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 2745 (7.75, 2.97, 40.02 ppm): 5 chemical-shift based assignments, quality = 0.821, support = 0.02, residual support = 0.02: HD1 TRP 87 - HB3 PHE 60 17.91 +/- 0.93 22.256% * 23.9067% (0.95 0.02 0.02) = 29.196% kept HN THR 39 - HB3 PHE 60 18.20 +/- 1.08 20.715% * 23.3294% (0.92 0.02 0.02) = 26.518% kept HN LYS+ 102 - HB3 PHE 60 18.89 +/- 1.11 16.120% * 20.2366% (0.80 0.02 0.02) = 17.900% kept HN TRP 27 - HB3 PHE 60 16.80 +/- 0.83 32.522% * 8.6206% (0.34 0.02 0.02) = 15.384% kept HN GLU- 36 - HB3 PHE 60 21.04 +/- 0.94 8.387% * 23.9067% (0.95 0.02 0.02) = 11.002% kept Distance limit 3.52 A violated in 20 structures by 10.38 A, eliminated. Peak unassigned. Peak 2746 (4.12, 1.35, 18.25 ppm): 10 chemical-shift based assignments, quality = 0.329, support = 2.0, residual support = 5.0: HA LYS+ 81 - QB ALA 84 2.17 +/- 0.13 99.996% * 55.2208% (0.33 1.00 2.00 5.00) = 100.000% kept T HA ASN 28 - QB ALA 84 14.47 +/- 0.51 0.001% * 14.9440% (0.89 10.00 0.02 0.02) = 0.000% T HA ALA 34 - QB ALA 84 20.82 +/- 0.41 0.000% * 12.3718% (0.74 10.00 0.02 0.02) = 0.000% HA ARG+ 54 - QB ALA 84 15.00 +/- 0.61 0.001% * 1.4042% (0.84 1.00 0.02 0.02) = 0.000% HA LEU 115 - QB ALA 84 18.77 +/- 0.36 0.000% * 1.4518% (0.87 1.00 0.02 0.02) = 0.000% HA THR 26 - QB ALA 84 14.47 +/- 0.58 0.001% * 0.2498% (0.15 1.00 0.02 0.02) = 0.000% T HA ALA 124 - QB ALA 84 29.50 +/- 0.48 0.000% * 12.3718% (0.74 10.00 0.02 0.02) = 0.000% HA1 GLY 101 - QB ALA 84 20.06 +/- 1.39 0.000% * 0.9165% (0.55 1.00 0.02 0.02) = 0.000% HA GLU- 114 - QB ALA 84 21.21 +/- 0.40 0.000% * 0.6655% (0.40 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QB ALA 84 24.39 +/- 0.43 0.000% * 0.4037% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 2747 (4.31, 1.35, 18.25 ppm): 9 chemical-shift based assignments, quality = 0.182, support = 2.21, residual support = 19.2: HA SER 85 - QB ALA 84 3.73 +/- 0.05 36.898% * 37.9971% (0.15 1.00 2.33 20.48) = 93.794% kept HA ASP- 86 - QB ALA 84 6.44 +/- 0.02 1.424% * 50.6692% (0.84 1.00 0.55 0.02) = 4.829% kept HB THR 77 - QB ALA 84 3.42 +/- 0.48 60.474% * 0.3264% (0.15 1.00 0.02 0.02) = 1.321% kept HA TRP 87 - QB ALA 84 6.66 +/- 0.07 1.164% * 0.5882% (0.27 1.00 0.02 0.02) = 0.046% T HA ASP- 44 - QB ALA 84 11.73 +/- 0.22 0.038% * 4.1866% (0.19 10.00 0.02 0.02) = 0.011% HA LEU 104 - QB ALA 84 22.14 +/- 0.54 0.001% * 2.0416% (0.93 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QB ALA 84 24.19 +/- 1.02 0.001% * 1.9529% (0.89 1.00 0.02 0.02) = 0.000% HA ALA 12 - QB ALA 84 27.80 +/- 2.08 0.000% * 1.7670% (0.81 1.00 0.02 0.02) = 0.000% HA MET 11 - QB ALA 84 29.54 +/- 2.42 0.000% * 0.4710% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.08 A, kept. Peak 2748 (7.60, 1.35, 18.25 ppm): 7 chemical-shift based assignments, quality = 0.298, support = 4.25, residual support = 18.2: O HN ALA 84 - QB ALA 84 2.02 +/- 0.06 99.976% * 94.8036% (0.30 4.25 18.21) = 100.000% kept HZ2 TRP 87 - QB ALA 84 8.45 +/- 0.17 0.019% * 1.0498% (0.70 0.02 0.02) = 0.000% HD21 ASN 28 - QB ALA 84 12.24 +/- 0.51 0.002% * 1.2965% (0.87 0.02 0.02) = 0.000% HN ILE 56 - QB ALA 84 15.16 +/- 0.47 0.001% * 0.9931% (0.66 0.02 0.02) = 0.000% QE PHE 60 - QB ALA 84 12.54 +/- 0.68 0.002% * 0.2532% (0.17 0.02 0.02) = 0.000% HN LEU 63 - QB ALA 84 19.25 +/- 0.34 0.000% * 1.1576% (0.77 0.02 0.02) = 0.000% HN LYS+ 111 - QB ALA 84 16.54 +/- 0.34 0.000% * 0.4462% (0.30 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 2750 (8.06, 1.35, 18.25 ppm): 5 chemical-shift based assignments, quality = 0.773, support = 3.87, residual support = 20.5: HN SER 85 - QB ALA 84 2.58 +/- 0.05 94.743% * 98.8042% (0.77 3.87 20.48) = 99.989% kept HN LEU 80 - QB ALA 84 4.31 +/- 0.47 5.247% * 0.1970% (0.30 0.02 0.02) = 0.011% HN CYS 53 - QB ALA 84 12.27 +/- 0.61 0.009% * 0.0985% (0.15 0.02 0.02) = 0.000% HN GLN 32 - QB ALA 84 17.88 +/- 0.54 0.001% * 0.6381% (0.97 0.02 0.02) = 0.000% HN ALA 34 - QB ALA 84 19.39 +/- 0.41 0.001% * 0.2623% (0.40 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 2751 (7.46, 1.48, 18.41 ppm): 3 chemical-shift based assignments, quality = 0.727, support = 0.928, residual support = 13.6: HN ALA 124 - QB ALA 120 3.04 +/- 0.05 83.412% * 21.3633% (0.57 0.61 1.66) = 57.999% kept HN LEU 123 - QB ALA 120 3.99 +/- 0.09 16.586% * 77.8009% (0.94 1.36 30.00) = 42.001% kept HE21 GLN 17 - QB ALA 120 19.22 +/- 0.97 0.001% * 0.8359% (0.69 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.24 A, kept. Peak 2752 (4.25, 1.48, 18.41 ppm): 7 chemical-shift based assignments, quality = 0.536, support = 2.04, residual support = 6.04: T HA SER 117 - QB ALA 120 2.96 +/- 0.12 99.976% * 99.1094% (0.54 10.00 2.04 6.04) = 100.000% kept HA ALA 57 - QB ALA 120 14.08 +/- 0.20 0.009% * 0.1656% (0.89 1.00 0.02 0.02) = 0.000% HA THR 39 - QB ALA 120 16.34 +/- 0.96 0.004% * 0.0991% (0.54 1.00 0.02 0.02) = 0.000% HA ILE 103 - QB ALA 120 13.84 +/- 0.35 0.010% * 0.0307% (0.17 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QB ALA 120 20.63 +/- 0.38 0.001% * 0.1202% (0.65 1.00 0.02 0.02) = 0.000% T HB THR 26 - QB ALA 120 25.96 +/- 0.43 0.000% * 0.3897% (0.21 10.00 0.02 0.02) = 0.000% HA GLU- 79 - QB ALA 120 25.63 +/- 0.49 0.000% * 0.0852% (0.46 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2753 (7.73, 1.43, 17.92 ppm): 12 chemical-shift based assignments, quality = 0.965, support = 4.0, residual support = 17.9: O HN ALA 61 - QB ALA 61 2.04 +/- 0.08 99.977% * 96.8457% (0.97 4.00 17.89) = 100.000% kept HN ALA 91 - QB ALA 110 9.45 +/- 0.52 0.011% * 0.3682% (0.73 0.02 0.02) = 0.000% HN ALA 61 - QB ALA 110 9.75 +/- 0.40 0.009% * 0.3585% (0.71 0.02 0.02) = 0.000% HN ALA 91 - QB ALA 61 16.62 +/- 0.73 0.000% * 0.4975% (0.99 0.02 0.02) = 0.000% HN TRP 27 - QB ALA 61 16.80 +/- 0.76 0.000% * 0.4502% (0.90 0.02 0.02) = 0.000% HE3 TRP 87 - QB ALA 110 16.93 +/- 1.26 0.000% * 0.2697% (0.54 0.02 0.02) = 0.000% HD1 TRP 87 - QB ALA 110 14.36 +/- 0.86 0.001% * 0.1033% (0.21 0.02 0.02) = 0.000% HN THR 39 - QB ALA 61 17.07 +/- 0.98 0.000% * 0.1549% (0.31 0.02 0.02) = 0.000% HN TRP 27 - QB ALA 110 19.45 +/- 0.58 0.000% * 0.3331% (0.66 0.02 0.02) = 0.000% HD1 TRP 87 - QB ALA 61 18.90 +/- 0.51 0.000% * 0.1396% (0.28 0.02 0.02) = 0.000% HE3 TRP 87 - QB ALA 61 22.58 +/- 0.58 0.000% * 0.3645% (0.73 0.02 0.02) = 0.000% HN THR 39 - QB ALA 110 22.14 +/- 0.87 0.000% * 0.1147% (0.23 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 2754 (8.76, 1.42, 18.06 ppm): 8 chemical-shift based assignments, quality = 0.867, support = 2.12, residual support = 9.58: O HN ALA 110 - QB ALA 110 2.65 +/- 0.05 99.730% * 97.0570% (0.87 2.12 9.58) = 99.998% kept HN PHE 45 - QB ALA 110 7.87 +/- 0.38 0.154% * 0.6828% (0.65 0.02 0.02) = 0.001% HN PHE 45 - QB ALA 61 10.33 +/- 0.78 0.032% * 0.5053% (0.48 0.02 0.02) = 0.000% HN ASP- 44 - QB ALA 61 9.53 +/- 0.47 0.049% * 0.2172% (0.21 0.02 0.02) = 0.000% HN ALA 110 - QB ALA 61 11.95 +/- 0.33 0.012% * 0.6775% (0.64 0.02 0.02) = 0.000% HN ASP- 44 - QB ALA 110 10.93 +/- 0.59 0.022% * 0.2935% (0.28 0.02 0.02) = 0.000% HN GLU- 25 - QB ALA 61 19.36 +/- 0.72 0.001% * 0.2411% (0.23 0.02 0.02) = 0.000% HN GLU- 25 - QB ALA 110 20.79 +/- 0.64 0.000% * 0.3258% (0.31 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 2755 (7.86, 1.43, 17.92 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 2.79, residual support = 8.32: HN ASP- 62 - QB ALA 61 2.75 +/- 0.17 93.118% * 96.2308% (1.00 2.79 8.32) = 99.979% kept HN PHE 55 - QB ALA 110 4.66 +/- 0.53 5.299% * 0.2295% (0.33 0.02 0.31) = 0.014% HN ARG+ 54 - QB ALA 110 5.69 +/- 0.36 1.414% * 0.4440% (0.64 0.02 0.02) = 0.007% HN ARG+ 54 - QB ALA 61 9.50 +/- 0.51 0.057% * 0.6001% (0.87 0.02 0.02) = 0.000% HN PHE 55 - QB ALA 61 8.96 +/- 0.36 0.080% * 0.3101% (0.45 0.02 0.02) = 0.000% HN ASP- 62 - QB ALA 110 10.80 +/- 0.41 0.028% * 0.5108% (0.74 0.02 0.02) = 0.000% HN LEU 31 - QB ALA 61 16.70 +/- 0.83 0.002% * 0.6781% (0.98 0.02 0.02) = 0.000% HN LEU 31 - QB ALA 110 20.22 +/- 0.58 0.001% * 0.5018% (0.73 0.02 0.02) = 0.000% HN LYS+ 38 - QB ALA 61 18.76 +/- 1.04 0.001% * 0.2844% (0.41 0.02 0.02) = 0.000% HN LYS+ 38 - QB ALA 110 23.56 +/- 0.53 0.000% * 0.2105% (0.30 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 2756 (4.32, 2.65, 41.28 ppm): 5 chemical-shift based assignments, quality = 0.898, support = 0.02, residual support = 0.02: HA LEU 104 - HB2 ASP- 62 17.46 +/- 0.84 54.579% * 28.1529% (1.00 0.02 0.02) = 62.404% kept HA GLU- 14 - HB2 ASP- 62 18.95 +/- 0.71 33.545% * 21.5631% (0.76 0.02 0.02) = 29.377% kept HA ALA 12 - HB2 ASP- 62 24.70 +/- 0.83 6.945% * 18.2527% (0.65 0.02 0.02) = 5.148% kept HA ASP- 86 - HB2 ASP- 62 30.42 +/- 0.51 1.967% * 19.3814% (0.69 0.02 0.02) = 1.548% kept HA TRP 87 - HB2 ASP- 62 28.42 +/- 0.53 2.964% * 12.6499% (0.45 0.02 0.02) = 1.523% kept Distance limit 3.37 A violated in 20 structures by 12.38 A, eliminated. Peak unassigned. Peak 2757 (4.32, 2.45, 41.28 ppm): 5 chemical-shift based assignments, quality = 0.863, support = 0.02, residual support = 0.02: HA LEU 104 - HB3 ASP- 62 17.00 +/- 1.04 58.364% * 10.2586% (0.98 1.00 0.02 0.02) = 58.093% kept HA GLU- 14 - HB3 ASP- 62 18.97 +/- 0.69 30.371% * 7.8573% (0.75 1.00 0.02 0.02) = 23.154% kept T HA ASP- 86 - HB3 ASP- 62 30.06 +/- 0.67 1.945% * 70.6236% (0.67 10.00 0.02 0.02) = 13.327% kept HA ALA 12 - HB3 ASP- 62 24.66 +/- 0.87 6.350% * 6.6511% (0.63 1.00 0.02 0.02) = 4.098% kept HA TRP 87 - HB3 ASP- 62 28.04 +/- 0.77 2.970% * 4.6095% (0.44 1.00 0.02 0.02) = 1.328% kept Distance limit 3.11 A violated in 20 structures by 12.38 A, eliminated. Peak unassigned. Peak 2758 (6.93, 4.22, 57.45 ppm): 1 chemical-shift based assignment, quality = 0.154, support = 0.989, residual support = 3.74: HN LYS+ 65 - HA ASP- 62 3.30 +/- 0.12 100.000% *100.0000% (0.15 0.99 3.74) = 100.000% kept Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 2759 (7.86, 4.22, 57.45 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 3.84, residual support = 41.0: O HN ASP- 62 - HA ASP- 62 2.82 +/- 0.02 99.987% * 98.6060% (1.00 3.84 41.03) = 100.000% kept HN ARG+ 54 - HA ASP- 62 15.09 +/- 0.38 0.004% * 0.4467% (0.87 0.02 0.02) = 0.000% HN PHE 55 - HA ASP- 62 13.82 +/- 0.33 0.007% * 0.2309% (0.45 0.02 0.02) = 0.000% HN LEU 31 - HA ASP- 62 20.75 +/- 0.66 0.001% * 0.5048% (0.98 0.02 0.02) = 0.000% HN LYS+ 38 - HA ASP- 62 21.09 +/- 0.99 0.001% * 0.2117% (0.41 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 2760 (7.60, 2.65, 41.28 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.26, residual support = 42.6: HN LEU 63 - HB2 ASP- 62 3.32 +/- 0.37 99.847% * 98.7177% (0.97 5.26 42.60) = 100.000% kept HN ILE 56 - HB2 ASP- 62 10.68 +/- 0.38 0.120% * 0.3487% (0.90 0.02 0.02) = 0.000% HN LYS+ 111 - HB2 ASP- 62 13.10 +/- 0.47 0.031% * 0.2046% (0.53 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 ASP- 62 24.60 +/- 0.82 0.001% * 0.2671% (0.69 0.02 0.02) = 0.000% HN ALA 84 - HB2 ASP- 62 25.72 +/- 0.38 0.001% * 0.2046% (0.53 0.02 0.02) = 0.000% HZ2 TRP 87 - HB2 ASP- 62 27.03 +/- 0.60 0.000% * 0.1893% (0.49 0.02 0.02) = 0.000% HE21 GLN 32 - HB2 ASP- 62 27.80 +/- 1.07 0.000% * 0.0681% (0.18 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.02 A, kept. Peak 2761 (7.87, 2.65, 41.28 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 3.84, residual support = 41.0: O HN ASP- 62 - HB2 ASP- 62 2.58 +/- 0.42 99.994% * 98.1834% (0.69 3.84 41.03) = 100.000% kept HN ARG+ 54 - HB2 ASP- 62 13.93 +/- 0.43 0.005% * 0.7188% (0.97 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 ASP- 62 22.01 +/- 1.06 0.000% * 0.6461% (0.87 0.02 0.02) = 0.000% HN LEU 31 - HB2 ASP- 62 21.56 +/- 0.89 0.001% * 0.4517% (0.61 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.05 A, kept. Peak 2762 (7.60, 2.45, 41.28 ppm): 7 chemical-shift based assignments, quality = 0.946, support = 5.26, residual support = 42.6: HN LEU 63 - HB3 ASP- 62 2.94 +/- 0.37 99.909% * 98.7177% (0.95 5.26 42.60) = 100.000% kept HN ILE 56 - HB3 ASP- 62 10.60 +/- 0.79 0.070% * 0.3487% (0.88 0.02 0.02) = 0.000% HN LYS+ 111 - HB3 ASP- 62 12.81 +/- 0.52 0.020% * 0.2046% (0.52 0.02 0.02) = 0.000% HD21 ASN 28 - HB3 ASP- 62 24.21 +/- 0.77 0.000% * 0.2671% (0.67 0.02 0.02) = 0.000% HN ALA 84 - HB3 ASP- 62 25.43 +/- 0.65 0.000% * 0.2046% (0.52 0.02 0.02) = 0.000% HZ2 TRP 87 - HB3 ASP- 62 26.64 +/- 0.70 0.000% * 0.1893% (0.48 0.02 0.02) = 0.000% HE21 GLN 32 - HB3 ASP- 62 27.46 +/- 0.70 0.000% * 0.0681% (0.17 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.01 A, kept. Peak 2763 (7.86, 2.45, 41.28 ppm): 5 chemical-shift based assignments, quality = 0.978, support = 3.84, residual support = 41.0: O HN ASP- 62 - HB3 ASP- 62 2.49 +/- 0.35 99.988% * 98.6060% (0.98 3.84 41.03) = 100.000% kept HN PHE 55 - HB3 ASP- 62 12.30 +/- 0.81 0.007% * 0.2309% (0.44 0.02 0.02) = 0.000% HN ARG+ 54 - HB3 ASP- 62 13.89 +/- 0.84 0.004% * 0.4467% (0.85 0.02 0.02) = 0.000% HN LEU 31 - HB3 ASP- 62 21.21 +/- 0.75 0.000% * 0.5048% (0.96 0.02 0.02) = 0.000% HN LYS+ 38 - HB3 ASP- 62 21.66 +/- 0.90 0.000% * 0.2117% (0.40 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 2764 (1.82, 3.50, 57.67 ppm): 9 chemical-shift based assignments, quality = 0.987, support = 1.96, residual support = 5.42: QB LYS+ 66 - HA LEU 63 2.82 +/- 0.43 96.331% * 47.5816% (1.00 1.92 5.55) = 97.020% kept QB LYS+ 65 - HA LEU 63 5.40 +/- 0.16 2.815% * 49.9237% (0.57 3.55 1.35) = 2.975% kept HG LEU 123 - HA LEU 63 6.74 +/- 0.49 0.799% * 0.2812% (0.57 0.02 0.02) = 0.005% HB VAL 41 - HA LEU 63 12.63 +/- 0.42 0.017% * 0.4698% (0.95 0.02 0.02) = 0.000% HB2 LEU 71 - HA LEU 63 12.12 +/- 0.38 0.021% * 0.2613% (0.53 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 63 15.15 +/- 0.71 0.006% * 0.4148% (0.84 0.02 0.02) = 0.000% HG2 PRO 93 - HA LEU 63 15.76 +/- 0.73 0.004% * 0.4454% (0.90 0.02 0.02) = 0.000% QB LYS+ 102 - HA LEU 63 15.47 +/- 0.47 0.005% * 0.3411% (0.69 0.02 0.02) = 0.000% HB3 PRO 52 - HA LEU 63 17.42 +/- 1.14 0.002% * 0.2812% (0.57 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.06 A, kept. Peak 2765 (7.29, 3.50, 57.67 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 1.6, residual support = 5.54: HN LYS+ 66 - HA LEU 63 3.56 +/- 0.15 91.047% * 95.3738% (0.53 1.60 5.55) = 99.919% kept QD PHE 60 - HA LEU 63 6.69 +/- 0.34 2.270% * 2.1817% (0.97 0.02 10.74) = 0.057% QE PHE 59 - HA LEU 63 5.73 +/- 0.52 6.682% * 0.3060% (0.14 0.02 0.55) = 0.024% HN LYS+ 81 - HA LEU 63 25.52 +/- 0.51 0.001% * 2.1385% (0.95 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.08 A, kept. Peak 2766 (7.59, 3.50, 57.67 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 7.54, residual support = 244.9: O HN LEU 63 - HA LEU 63 2.78 +/- 0.01 99.984% * 99.0656% (1.00 7.54 244.88) = 100.000% kept HN ILE 56 - HA LEU 63 13.17 +/- 0.24 0.009% * 0.2611% (0.99 0.02 0.02) = 0.000% HN LYS+ 111 - HA LEU 63 13.91 +/- 0.43 0.006% * 0.1913% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HA LEU 63 21.56 +/- 0.53 0.000% * 0.1282% (0.49 0.02 0.02) = 0.000% HN ALA 84 - HA LEU 63 24.74 +/- 0.42 0.000% * 0.1913% (0.73 0.02 0.02) = 0.000% HE21 GLN 32 - HA LEU 63 23.89 +/- 0.81 0.000% * 0.0813% (0.31 0.02 0.02) = 0.000% HZ2 TRP 87 - HA LEU 63 24.88 +/- 0.51 0.000% * 0.0813% (0.31 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2767 (3.93, 1.34, 41.55 ppm): 10 chemical-shift based assignments, quality = 0.487, support = 1.5, residual support = 10.7: T HA PHE 60 - HB2 LEU 63 2.22 +/- 0.41 99.845% * 98.4768% (0.49 10.00 1.50 10.74) = 100.000% kept HA LYS+ 65 - HB2 LEU 63 7.70 +/- 0.12 0.100% * 0.0472% (0.18 1.00 0.02 1.35) = 0.000% QB SER 117 - HB2 LEU 63 10.97 +/- 0.62 0.012% * 0.2644% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB2 LEU 63 10.15 +/- 0.42 0.018% * 0.1419% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 LEU 63 11.73 +/- 0.40 0.007% * 0.2490% (0.92 1.00 0.02 0.02) = 0.000% HB THR 94 - HB2 LEU 63 13.10 +/- 0.44 0.004% * 0.2340% (0.87 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 LEU 63 11.19 +/- 0.68 0.014% * 0.0601% (0.22 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 LEU 63 17.95 +/- 0.49 0.001% * 0.2603% (0.97 1.00 0.02 0.02) = 0.000% QB SER 48 - HB2 LEU 63 18.07 +/- 0.70 0.001% * 0.2062% (0.76 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 LEU 63 23.72 +/- 0.36 0.000% * 0.0601% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 2768 (6.48, 1.34, 41.55 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 7.28, residual support = 54.9: HN ALA 64 - HB2 LEU 63 2.81 +/- 0.15 100.000% *100.0000% (0.57 7.28 54.93) = 100.000% kept Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2769 (6.99, 1.34, 41.55 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 2.63, residual support = 19.0: QE PHE 72 - HB2 LEU 63 3.12 +/- 0.55 99.983% * 99.3438% (0.99 2.63 19.00) = 100.000% kept HN ALA 47 - HB2 LEU 63 14.57 +/- 0.49 0.014% * 0.3423% (0.45 0.02 0.02) = 0.000% HD22 ASN 28 - HB2 LEU 63 19.03 +/- 0.71 0.003% * 0.3139% (0.41 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2770 (7.59, 1.34, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 8.18, residual support = 244.9: O HN LEU 63 - HB2 LEU 63 2.15 +/- 0.12 99.991% * 99.1386% (1.00 8.18 244.88) = 100.000% kept HN ILE 56 - HB2 LEU 63 11.08 +/- 0.39 0.005% * 0.2407% (0.99 0.02 0.02) = 0.000% HN LYS+ 111 - HB2 LEU 63 12.35 +/- 0.57 0.003% * 0.1763% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 LEU 63 19.54 +/- 0.75 0.000% * 0.1182% (0.49 0.02 0.02) = 0.000% HN ALA 84 - HB2 LEU 63 21.90 +/- 0.42 0.000% * 0.1763% (0.73 0.02 0.02) = 0.000% HZ2 TRP 87 - HB2 LEU 63 22.43 +/- 0.56 0.000% * 0.0749% (0.31 0.02 0.02) = 0.000% HE21 GLN 32 - HB2 LEU 63 22.92 +/- 0.89 0.000% * 0.0749% (0.31 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 2771 (7.84, 1.34, 41.55 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 4.55, residual support = 42.6: HN ASP- 62 - HB2 LEU 63 4.30 +/- 0.14 99.766% * 98.5525% (0.76 4.55 42.60) = 99.999% kept HN PHE 55 - HB2 LEU 63 13.22 +/- 0.41 0.120% * 0.5082% (0.90 0.02 0.02) = 0.001% HN ARG+ 54 - HB2 LEU 63 14.20 +/- 0.44 0.078% * 0.2330% (0.41 0.02 0.02) = 0.000% HN LEU 31 - HB2 LEU 63 16.58 +/- 0.84 0.034% * 0.4733% (0.84 0.02 0.02) = 0.000% HN ALA 88 - HB2 LEU 63 25.06 +/- 0.38 0.003% * 0.2330% (0.41 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.22 A, kept. Peak 2772 (6.48, 0.88, 41.55 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 6.79, residual support = 54.9: HN ALA 64 - HB3 LEU 63 3.34 +/- 0.37 100.000% *100.0000% (0.57 6.79 54.93) = 100.000% kept Distance limit 3.96 A violated in 0 structures by 0.03 A, kept. Peak 2773 (6.72, 0.88, 41.55 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 3.19, residual support = 19.0: T HZ PHE 72 - HB3 LEU 63 3.44 +/- 0.88 99.974% * 99.9822% (0.87 10.00 3.19 19.00) = 100.000% kept HZ2 TRP 27 - HB3 LEU 63 14.83 +/- 0.83 0.026% * 0.0178% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.16 A, kept. Peak 2774 (7.59, 0.88, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 7.61, residual support = 244.9: O HN LEU 63 - HB3 LEU 63 3.39 +/- 0.14 99.926% * 99.0745% (1.00 7.61 244.88) = 100.000% kept HN ILE 56 - HB3 LEU 63 12.61 +/- 0.46 0.038% * 0.2586% (0.99 0.02 0.02) = 0.000% HN LYS+ 111 - HB3 LEU 63 13.19 +/- 0.63 0.029% * 0.1894% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HB3 LEU 63 19.15 +/- 0.92 0.003% * 0.1270% (0.49 0.02 0.02) = 0.000% HN ALA 84 - HB3 LEU 63 22.43 +/- 0.68 0.001% * 0.1894% (0.73 0.02 0.02) = 0.000% HE21 GLN 32 - HB3 LEU 63 21.99 +/- 1.12 0.001% * 0.0805% (0.31 0.02 0.02) = 0.000% HZ2 TRP 87 - HB3 LEU 63 22.45 +/- 0.69 0.001% * 0.0805% (0.31 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 2775 (7.60, 1.06, 26.21 ppm): 7 chemical-shift based assignments, quality = 0.764, support = 7.61, residual support = 244.9: HN LEU 63 - HG LEU 63 3.24 +/- 0.54 96.892% * 98.9495% (0.76 7.61 244.88) = 99.998% kept QE PHE 60 - HG LEU 63 6.95 +/- 1.12 3.004% * 0.0673% (0.20 0.02 10.74) = 0.002% HN ILE 56 - HG LEU 63 11.73 +/- 0.89 0.048% * 0.2201% (0.65 0.02 0.02) = 0.000% HN LYS+ 111 - HG LEU 63 11.80 +/- 0.76 0.051% * 0.0946% (0.28 0.02 0.02) = 0.000% HD21 ASN 28 - HG LEU 63 20.66 +/- 0.73 0.002% * 0.3140% (0.92 0.02 0.02) = 0.000% HZ2 TRP 87 - HG LEU 63 23.31 +/- 0.61 0.001% * 0.2600% (0.76 0.02 0.02) = 0.000% HN ALA 84 - HG LEU 63 23.27 +/- 0.62 0.001% * 0.0946% (0.28 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.13 A, kept. Peak 2776 (3.94, 0.58, 26.34 ppm): 30 chemical-shift based assignments, quality = 0.135, support = 3.0, residual support = 10.7: T HA PHE 60 - QD1 LEU 63 2.61 +/- 0.55 98.292% * 88.3934% (0.14 10.00 3.00 10.74) = 99.993% kept HA ALA 120 - QD1 LEU 63 8.11 +/- 0.38 0.200% * 0.6178% (0.95 1.00 0.02 0.02) = 0.001% QB SER 117 - QD1 LEU 63 7.69 +/- 0.41 0.281% * 0.3962% (0.61 1.00 0.02 0.02) = 0.001% HA LYS+ 121 - QD1 LEU 63 8.46 +/- 0.45 0.171% * 0.6029% (0.92 1.00 0.02 0.02) = 0.001% HA LYS+ 121 - QD1 LEU 104 6.89 +/- 0.52 0.551% * 0.1476% (0.23 1.00 0.02 0.02) = 0.001% HA LYS+ 65 - QD1 LEU 63 8.56 +/- 0.20 0.127% * 0.3698% (0.57 1.00 0.02 1.35) = 0.001% HB THR 94 - QD1 LEU 63 9.53 +/- 0.28 0.065% * 0.6303% (0.97 1.00 0.02 0.02) = 0.000% T HA PHE 60 - QD1 LEU 73 10.56 +/- 0.75 0.042% * 0.8839% (0.14 10.00 0.02 0.75) = 0.000% HB THR 94 - QD1 LEU 73 11.05 +/- 0.80 0.036% * 0.6303% (0.97 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD1 LEU 63 11.20 +/- 0.67 0.026% * 0.4225% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD1 LEU 104 9.83 +/- 0.54 0.065% * 0.1512% (0.23 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD1 LEU 73 12.43 +/- 0.74 0.014% * 0.4225% (0.65 1.00 0.02 0.02) = 0.000% QB SER 117 - QD1 LEU 104 10.05 +/- 0.43 0.052% * 0.0970% (0.15 1.00 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 73 14.08 +/- 0.57 0.008% * 0.6517% (1.00 1.00 0.02 0.02) = 0.000% T HA PHE 60 - QD1 LEU 104 11.77 +/- 0.56 0.019% * 0.2164% (0.03 10.00 0.02 0.02) = 0.000% HA LYS+ 65 - QD1 LEU 73 13.26 +/- 0.47 0.009% * 0.3698% (0.57 1.00 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 73 14.18 +/- 0.40 0.007% * 0.4225% (0.65 1.00 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 63 15.23 +/- 0.57 0.004% * 0.6517% (1.00 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 63 15.14 +/- 0.57 0.004% * 0.5666% (0.87 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - QD1 LEU 73 17.53 +/- 0.47 0.002% * 0.6029% (0.92 1.00 0.02 0.02) = 0.000% QB SER 117 - QD1 LEU 73 16.66 +/- 0.66 0.003% * 0.3962% (0.61 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD1 LEU 73 18.03 +/- 0.50 0.002% * 0.6178% (0.95 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QD1 LEU 104 13.93 +/- 0.74 0.008% * 0.0905% (0.14 1.00 0.02 0.02) = 0.000% HB THR 94 - QD1 LEU 104 15.07 +/- 0.40 0.004% * 0.1543% (0.24 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 73 18.85 +/- 0.56 0.001% * 0.5666% (0.87 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD1 LEU 104 14.86 +/- 1.06 0.005% * 0.1034% (0.16 1.00 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 63 19.21 +/- 0.35 0.001% * 0.4225% (0.65 1.00 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 104 22.30 +/- 0.39 0.000% * 0.1595% (0.24 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 104 23.88 +/- 0.37 0.000% * 0.1387% (0.21 1.00 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 104 23.51 +/- 0.52 0.000% * 0.1034% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2777 (6.37, 0.58, 26.34 ppm): 6 chemical-shift based assignments, quality = 0.487, support = 2.8, residual support = 32.9: T HZ3 TRP 27 - QD1 LEU 73 3.77 +/- 0.22 96.218% * 98.4449% (0.49 10.00 2.80 32.92) = 99.992% kept HZ PHE 45 - QD1 LEU 73 6.95 +/- 0.90 3.212% * 0.1469% (0.73 1.00 0.02 0.02) = 0.005% T HZ3 TRP 27 - QD1 LEU 63 10.06 +/- 0.35 0.284% * 0.9844% (0.49 10.00 0.02 0.02) = 0.003% HZ PHE 45 - QD1 LEU 63 10.54 +/- 0.21 0.214% * 0.1469% (0.73 1.00 0.02 0.02) = 0.000% T HZ3 TRP 27 - QD1 LEU 104 13.96 +/- 0.76 0.038% * 0.2410% (0.12 10.00 0.02 0.02) = 0.000% HZ PHE 45 - QD1 LEU 104 14.27 +/- 0.38 0.035% * 0.0359% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.20 A, kept. Peak 2778 (7.28, 0.58, 26.34 ppm): 15 chemical-shift based assignments, quality = 0.595, support = 0.702, residual support = 3.46: QE PHE 59 - QD1 LEU 63 2.04 +/- 0.20 95.180% * 9.6463% (0.49 0.33 0.55) = 71.420% kept QD PHE 60 - QD1 LEU 63 3.73 +/- 0.71 4.374% * 83.9435% (0.87 1.63 10.74) = 28.562% kept HN LYS+ 66 - QD1 LEU 63 6.44 +/- 0.12 0.111% * 1.1264% (0.95 0.02 5.55) = 0.010% HN PHE 59 - QD1 LEU 63 6.13 +/- 0.71 0.261% * 0.2085% (0.18 0.02 0.55) = 0.004% QD PHE 60 - QD1 LEU 73 7.98 +/- 0.64 0.040% * 1.0329% (0.87 0.02 0.75) = 0.003% QE PHE 59 - QD1 LEU 73 10.50 +/- 0.75 0.007% * 0.5796% (0.49 0.02 0.02) = 0.000% QE PHE 59 - QD1 LEU 104 9.03 +/- 0.37 0.015% * 0.1419% (0.12 0.02 0.02) = 0.000% HN LYS+ 66 - QD1 LEU 73 13.24 +/- 0.44 0.002% * 1.1264% (0.95 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 73 12.63 +/- 0.43 0.002% * 0.6265% (0.53 0.02 0.02) = 0.000% QD PHE 60 - QD1 LEU 104 11.45 +/- 0.80 0.004% * 0.2528% (0.21 0.02 0.02) = 0.000% HN LYS+ 66 - QD1 LEU 104 11.67 +/- 0.68 0.003% * 0.2757% (0.23 0.02 0.02) = 0.000% HN PHE 59 - QD1 LEU 73 14.62 +/- 0.68 0.001% * 0.2085% (0.18 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 63 18.81 +/- 0.50 0.000% * 0.6265% (0.53 0.02 0.02) = 0.000% HN PHE 59 - QD1 LEU 104 14.98 +/- 0.39 0.001% * 0.0510% (0.04 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 104 24.55 +/- 0.47 0.000% * 0.1533% (0.13 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 2779 (7.60, 0.58, 26.34 ppm): 21 chemical-shift based assignments, quality = 0.747, support = 6.9, residual support = 232.3: HN LEU 63 - QD1 LEU 63 3.77 +/- 0.31 56.435% * 69.7107% (0.76 7.19 244.88) = 94.690% kept QE PHE 60 - QD1 LEU 63 4.54 +/- 1.21 37.464% * 3.8472% (0.20 1.53 10.74) = 3.469% kept HD21 ASN 28 - QD1 LEU 73 6.17 +/- 0.27 3.085% * 24.7259% (0.92 2.11 2.91) = 1.836% kept QE PHE 60 - QD1 LEU 73 6.65 +/- 0.65 2.026% * 0.0502% (0.20 0.02 0.75) = 0.002% HN ILE 56 - QD1 LEU 63 9.26 +/- 0.56 0.247% * 0.1642% (0.65 0.02 0.02) = 0.001% HN LYS+ 111 - QD1 LEU 63 8.85 +/- 0.45 0.338% * 0.0706% (0.28 0.02 0.02) = 0.001% HZ2 TRP 87 - QD1 LEU 73 11.44 +/- 1.16 0.089% * 0.1939% (0.76 0.02 0.02) = 0.000% HN LEU 63 - QD1 LEU 73 12.26 +/- 0.59 0.050% * 0.1939% (0.76 0.02 0.02) = 0.000% HN ALA 84 - QD1 LEU 73 12.21 +/- 0.45 0.050% * 0.0706% (0.28 0.02 0.02) = 0.000% HN LEU 63 - QD1 LEU 104 11.67 +/- 0.58 0.064% * 0.0475% (0.19 0.02 0.02) = 0.000% HD21 ASN 28 - QD1 LEU 63 15.61 +/- 0.41 0.011% * 0.2343% (0.92 0.02 0.02) = 0.000% HN ILE 56 - QD1 LEU 73 15.65 +/- 0.63 0.011% * 0.1642% (0.65 0.02 0.02) = 0.000% QE PHE 60 - QD1 LEU 104 11.24 +/- 1.44 0.083% * 0.0123% (0.05 0.02 0.02) = 0.000% HZ2 TRP 87 - QD1 LEU 63 17.56 +/- 0.42 0.005% * 0.1939% (0.76 0.02 0.02) = 0.000% HN LYS+ 111 - QD1 LEU 73 16.44 +/- 0.76 0.009% * 0.0706% (0.28 0.02 0.02) = 0.000% HD21 ASN 28 - QD1 LEU 104 17.06 +/- 0.61 0.007% * 0.0573% (0.23 0.02 0.02) = 0.000% HN ALA 84 - QD1 LEU 63 17.70 +/- 0.41 0.005% * 0.0706% (0.28 0.02 0.02) = 0.000% HN LYS+ 111 - QD1 LEU 104 15.14 +/- 0.24 0.013% * 0.0173% (0.07 0.02 0.02) = 0.000% HN ILE 56 - QD1 LEU 104 18.04 +/- 0.50 0.004% * 0.0402% (0.16 0.02 0.02) = 0.000% HZ2 TRP 87 - QD1 LEU 104 20.01 +/- 0.88 0.002% * 0.0475% (0.19 0.02 0.02) = 0.000% HN ALA 84 - QD1 LEU 104 22.82 +/- 0.55 0.001% * 0.0173% (0.07 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.08 A, kept. Peak 2782 (6.47, 2.84, 53.98 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.22, residual support = 20.1: O HN ALA 64 - HA ALA 64 2.84 +/- 0.02 100.000% *100.0000% (0.97 4.22 20.13) = 100.000% kept Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 2783 (6.70, 2.84, 53.98 ppm): 3 chemical-shift based assignments, quality = 0.751, support = 2.98, residual support = 41.2: T QD PHE 72 - HA ALA 64 3.19 +/- 0.39 50.941% * 60.4788% (0.87 10.00 3.09 41.18) = 61.408% kept T HZ PHE 72 - HA ALA 64 3.21 +/- 0.55 49.050% * 39.4733% (0.57 10.00 2.81 41.18) = 38.592% kept QE PHE 45 - HA ALA 64 13.30 +/- 0.47 0.009% * 0.0479% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2785 (7.34, 2.84, 53.98 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 0.974, residual support = 4.03: HN LEU 67 - HA ALA 64 3.42 +/- 0.42 99.554% * 91.1837% (0.87 0.97 4.03) = 99.990% kept QE PHE 95 - HA ALA 64 9.62 +/- 0.93 0.382% * 2.1150% (0.98 0.02 0.02) = 0.009% HE3 TRP 27 - HA ALA 64 13.98 +/- 0.56 0.028% * 1.2216% (0.57 0.02 0.02) = 0.000% QD PHE 55 - HA ALA 64 15.64 +/- 0.51 0.013% * 1.3959% (0.65 0.02 0.02) = 0.000% HN THR 23 - HA ALA 64 17.62 +/- 0.40 0.007% * 2.1387% (0.99 0.02 0.02) = 0.000% HD2 HIS 22 - HA ALA 64 15.74 +/- 0.52 0.014% * 0.8098% (0.38 0.02 0.02) = 0.000% HD1 TRP 49 - HA ALA 64 24.24 +/- 1.23 0.001% * 1.1352% (0.53 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.02 A, kept. Peak 2786 (0.76, 0.40, 18.57 ppm): 9 chemical-shift based assignments, quality = 0.835, support = 2.19, residual support = 8.51: QG2 VAL 18 - QB ALA 64 2.74 +/- 0.38 98.102% * 95.4176% (0.84 2.19 8.51) = 99.990% kept QD2 LEU 73 - QB ALA 64 6.04 +/- 0.30 0.992% * 0.3910% (0.38 0.02 0.34) = 0.004% QG1 VAL 43 - QB ALA 64 7.86 +/- 0.31 0.233% * 1.0211% (0.98 0.02 0.02) = 0.003% QD1 ILE 19 - QB ALA 64 7.29 +/- 0.43 0.345% * 0.3910% (0.38 0.02 0.02) = 0.001% QG1 VAL 41 - QB ALA 64 8.85 +/- 0.25 0.105% * 1.0325% (0.99 0.02 0.02) = 0.001% QG2 THR 46 - QB ALA 64 8.99 +/- 0.43 0.094% * 0.7565% (0.73 0.02 0.02) = 0.001% QD1 ILE 56 - QB ALA 64 9.19 +/- 0.40 0.094% * 0.1824% (0.18 0.02 0.02) = 0.000% HG LEU 31 - QB ALA 64 12.40 +/- 0.67 0.014% * 0.5481% (0.53 0.02 0.02) = 0.000% QD2 LEU 104 - QB ALA 64 11.81 +/- 0.66 0.021% * 0.2598% (0.25 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.10 A, kept. Peak 2787 (1.44, 0.40, 18.57 ppm): 13 chemical-shift based assignments, quality = 0.922, support = 1.18, residual support = 5.86: QB ALA 61 - QB ALA 64 4.34 +/- 0.25 51.409% * 17.8608% (0.92 1.13 7.14) = 56.477% kept HB3 LEU 67 - QB ALA 64 5.22 +/- 0.70 20.759% * 21.4386% (0.99 1.27 4.03) = 27.374% kept QG LYS+ 66 - QB ALA 64 6.06 +/- 0.38 7.023% * 20.2098% (0.98 1.21 6.85) = 8.730% kept HG LEU 73 - QB ALA 64 7.74 +/- 0.48 1.657% * 27.2396% (0.87 1.84 0.34) = 2.777% kept HG LEU 67 - QB ALA 64 6.02 +/- 1.20 14.250% * 3.1674% (0.28 0.67 4.03) = 2.776% kept HG12 ILE 19 - QB ALA 64 6.89 +/- 0.51 3.376% * 8.9211% (0.65 0.81 0.02) = 1.852% kept HG LEU 40 - QB ALA 64 8.54 +/- 0.77 0.957% * 0.1280% (0.38 0.02 0.02) = 0.008% HB3 LEU 115 - QB ALA 64 10.22 +/- 0.52 0.304% * 0.1280% (0.38 0.02 0.02) = 0.002% QB ALA 110 - QB ALA 64 11.72 +/- 0.52 0.128% * 0.2477% (0.73 0.02 0.02) = 0.002% HG LEU 80 - QB ALA 64 15.70 +/- 1.02 0.024% * 0.2607% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 121 - QB ALA 64 13.34 +/- 1.31 0.071% * 0.0526% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 102 - QB ALA 64 17.02 +/- 0.91 0.014% * 0.2607% (0.76 0.02 0.02) = 0.000% HB2 LEU 80 - QB ALA 64 15.21 +/- 0.63 0.027% * 0.0850% (0.25 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.14 A, kept. Peak 2788 (1.44, 2.84, 53.98 ppm): 13 chemical-shift based assignments, quality = 0.939, support = 1.89, residual support = 4.18: HB3 LEU 67 - HA ALA 64 3.87 +/- 0.81 68.930% * 41.1453% (0.99 1.94 4.03) = 87.675% kept HG LEU 67 - HA ALA 64 5.10 +/- 1.03 22.413% * 10.2074% (0.28 1.71 4.03) = 7.072% kept QG LYS+ 66 - HA ALA 64 6.38 +/- 0.35 3.972% * 32.3032% (0.98 1.54 6.85) = 3.967% kept QB ALA 61 - HA ALA 64 6.80 +/- 0.20 2.893% * 14.2331% (0.92 0.72 7.14) = 1.273% kept HG LEU 40 - HA ALA 64 8.37 +/- 0.82 0.886% * 0.1609% (0.38 0.02 0.02) = 0.004% HG LEU 73 - HA ALA 64 9.64 +/- 0.45 0.360% * 0.3719% (0.87 0.02 0.34) = 0.004% HG12 ILE 19 - HA ALA 64 9.39 +/- 0.55 0.384% * 0.2774% (0.65 0.02 0.02) = 0.003% HB3 LEU 115 - HA ALA 64 12.40 +/- 0.61 0.075% * 0.1609% (0.38 0.02 0.02) = 0.000% QB ALA 110 - HA ALA 64 14.80 +/- 0.59 0.026% * 0.3114% (0.73 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 64 14.44 +/- 1.72 0.045% * 0.0662% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ALA 64 18.73 +/- 1.12 0.006% * 0.3277% (0.76 0.02 0.02) = 0.000% HG LEU 80 - HA ALA 64 20.22 +/- 1.17 0.004% * 0.3277% (0.76 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 64 19.68 +/- 0.71 0.005% * 0.1069% (0.25 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.03 A, kept. Peak 2789 (2.28, 0.40, 18.57 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 2.79, residual support = 41.2: T HB3 PHE 72 - QB ALA 64 3.03 +/- 0.58 96.929% * 99.3598% (0.76 10.00 2.79 41.18) = 99.996% kept QG GLU- 15 - QB ALA 64 7.07 +/- 0.87 1.469% * 0.1230% (0.95 1.00 0.02 0.02) = 0.002% HB2 ASP- 44 - QB ALA 64 6.69 +/- 0.68 1.223% * 0.1128% (0.87 1.00 0.02 0.02) = 0.001% QG GLU- 14 - QB ALA 64 9.77 +/- 1.05 0.174% * 0.1086% (0.84 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - QB ALA 64 9.10 +/- 0.65 0.183% * 0.0443% (0.34 1.00 0.02 0.02) = 0.000% QB MET 11 - QB ALA 64 15.67 +/- 1.05 0.008% * 0.1166% (0.90 1.00 0.02 0.02) = 0.000% QG GLN 90 - QB ALA 64 18.04 +/- 0.39 0.003% * 0.0893% (0.69 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QB ALA 64 16.53 +/- 1.07 0.006% * 0.0228% (0.18 1.00 0.02 0.02) = 0.000% HG2 MET 92 - QB ALA 64 17.35 +/- 0.57 0.004% * 0.0228% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.03 A, kept. Peak 2790 (3.74, 0.40, 18.57 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 2.5, residual support = 7.14: T HA ALA 61 - QB ALA 64 3.10 +/- 0.27 99.025% * 99.8142% (1.00 10.00 2.50 7.14) = 99.999% kept HD2 PRO 68 - QB ALA 64 7.18 +/- 0.40 0.776% * 0.0923% (0.92 1.00 0.02 0.02) = 0.001% HD3 PRO 58 - QB ALA 64 9.49 +/- 0.29 0.129% * 0.0487% (0.49 1.00 0.02 0.02) = 0.000% HA VAL 75 - QB ALA 64 10.89 +/- 0.24 0.058% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA VAL 24 - QB ALA 64 14.39 +/- 0.41 0.011% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 2791 (3.99, 0.40, 18.57 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 1.84, residual support = 8.51: HA VAL 18 - QB ALA 64 3.37 +/- 0.38 98.609% * 92.8642% (0.90 1.84 8.51) = 99.993% kept HA VAL 70 - QB ALA 64 7.29 +/- 0.47 1.214% * 0.4639% (0.41 0.02 0.02) = 0.006% HA GLN 116 - QB ALA 64 11.14 +/- 0.34 0.093% * 0.4639% (0.41 0.02 0.02) = 0.000% HA LYS+ 33 - QB ALA 64 13.57 +/- 0.56 0.026% * 0.8193% (0.73 0.02 0.02) = 0.000% HA SER 48 - QB ALA 64 15.30 +/- 0.59 0.013% * 1.0674% (0.95 0.02 0.02) = 0.000% HA GLU- 29 - QB ALA 64 15.25 +/- 0.60 0.013% * 0.9788% (0.87 0.02 0.02) = 0.000% HA GLN 32 - QB ALA 64 14.97 +/- 0.63 0.015% * 0.8193% (0.73 0.02 0.02) = 0.000% HD2 PRO 52 - QB ALA 64 15.56 +/- 0.63 0.013% * 0.5936% (0.53 0.02 0.02) = 0.000% HB2 SER 82 - QB ALA 64 20.11 +/- 0.58 0.003% * 1.0674% (0.95 0.02 0.02) = 0.000% HA ALA 88 - QB ALA 64 21.59 +/- 0.29 0.002% * 0.8623% (0.76 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.05 A, kept. Peak 2792 (4.44, 0.40, 18.57 ppm): 7 chemical-shift based assignments, quality = 0.487, support = 1.22, residual support = 2.45: T HA GLN 17 - QB ALA 64 2.99 +/- 0.33 99.473% * 94.1699% (0.49 10.00 1.22 2.45) = 99.985% kept T HA VAL 42 - QB ALA 64 7.66 +/- 0.32 0.436% * 3.1006% (0.98 10.00 0.02 0.02) = 0.014% T HA PHE 55 - QB ALA 64 12.52 +/- 0.29 0.021% * 2.1728% (0.69 10.00 0.02 0.02) = 0.000% HA THR 46 - QB ALA 64 11.65 +/- 0.74 0.038% * 0.1300% (0.41 1.00 0.02 0.02) = 0.000% HA ALA 110 - QB ALA 64 12.78 +/- 0.53 0.019% * 0.1187% (0.38 1.00 0.02 0.02) = 0.000% HA SER 37 - QB ALA 64 14.25 +/- 0.71 0.010% * 0.1540% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 90 - QB ALA 64 18.46 +/- 0.41 0.002% * 0.1540% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 2793 (8.27, 0.40, 18.57 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 2.25, residual support = 8.51: HN VAL 18 - QB ALA 64 3.17 +/- 0.34 99.963% * 99.5979% (1.00 2.25 8.51) = 100.000% kept HN SER 13 - QB ALA 64 13.16 +/- 0.60 0.023% * 0.2467% (0.28 0.02 0.02) = 0.000% HN GLU- 29 - QB ALA 64 14.33 +/- 0.55 0.014% * 0.1554% (0.18 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 2795 (6.70, 0.40, 18.57 ppm): 3 chemical-shift based assignments, quality = 0.863, support = 5.02, residual support = 41.2: T QD PHE 72 - QB ALA 64 2.81 +/- 0.34 92.096% * 85.6900% (0.87 10.00 5.02 41.18) = 98.600% kept HZ PHE 72 - QB ALA 64 4.42 +/- 0.41 7.868% * 14.2422% (0.57 1.00 5.09 41.18) = 1.400% kept QE PHE 45 - QB ALA 64 10.70 +/- 0.43 0.036% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 2796 (6.48, 0.40, 18.57 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 4.22, residual support = 20.1: O HN ALA 64 - QB ALA 64 2.07 +/- 0.07 100.000% *100.0000% (0.57 4.22 20.13) = 100.000% kept Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 2797 (6.92, 3.96, 58.29 ppm): 2 chemical-shift based assignments, quality = 0.705, support = 6.08, residual support = 161.2: O HN LYS+ 65 - HA LYS+ 65 2.80 +/- 0.04 99.995% * 99.9629% (0.71 6.08 161.24) = 100.000% kept HN LYS+ 65 - HA LYS+ 121 14.44 +/- 0.40 0.005% * 0.0371% (0.08 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 2798 (8.65, 3.96, 58.29 ppm): 6 chemical-shift based assignments, quality = 0.842, support = 0.0199, residual support = 0.0199: HN GLY 16 - HA LYS+ 65 6.95 +/- 0.94 71.783% * 34.8898% (0.87 0.02 0.02) = 96.121% kept HN SER 117 - HA LYS+ 121 8.27 +/- 0.28 27.570% * 3.1809% (0.08 0.02 0.02) = 3.366% kept HN SER 117 - HA LYS+ 65 16.69 +/- 0.38 0.427% * 28.1870% (0.71 0.02 0.02) = 0.462% HN GLY 16 - HA LYS+ 121 19.10 +/- 0.63 0.191% * 3.9373% (0.10 0.02 0.02) = 0.029% HN SER 82 - HA LYS+ 65 27.46 +/- 0.55 0.021% * 26.7825% (0.67 0.02 0.02) = 0.021% HN SER 82 - HA LYS+ 121 32.51 +/- 0.56 0.008% * 3.0224% (0.08 0.02 0.02) = 0.001% Distance limit 3.34 A violated in 20 structures by 3.19 A, eliminated. Peak unassigned. Peak 2799 (6.93, 0.40, 18.57 ppm): 1 chemical-shift based assignment, quality = 0.309, support = 4.73, residual support = 27.7: HN LYS+ 65 - QB ALA 64 2.63 +/- 0.18 100.000% *100.0000% (0.31 4.73 27.74) = 100.000% kept Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 2800 (6.97, 2.84, 53.98 ppm): 2 chemical-shift based assignments, quality = 0.647, support = 4.07, residual support = 41.2: QE PHE 72 - HA ALA 64 2.76 +/- 0.32 99.999% * 99.3451% (0.65 4.07 41.18) = 100.000% kept HD22 ASN 28 - HA ALA 64 18.30 +/- 0.50 0.001% * 0.6549% (0.87 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 2801 (4.21, 1.80, 33.13 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 1.76, residual support = 3.74: HA ASP- 62 - QB LYS+ 65 2.11 +/- 0.22 99.998% * 97.7900% (0.80 1.76 3.74) = 100.000% kept HA SER 117 - QB LYS+ 65 13.47 +/- 0.45 0.002% * 0.3094% (0.22 0.02 0.02) = 0.000% HB THR 26 - QB LYS+ 65 20.47 +/- 0.67 0.000% * 0.7869% (0.57 0.02 0.02) = 0.000% HA SER 82 - QB LYS+ 65 27.07 +/- 0.43 0.000% * 0.8992% (0.65 0.02 0.02) = 0.000% HA GLU- 25 - QB LYS+ 65 23.42 +/- 0.53 0.000% * 0.2145% (0.15 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 2802 (6.92, 1.80, 33.13 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 6.7, residual support = 161.2: O HN LYS+ 65 - QB LYS+ 65 2.22 +/- 0.10 100.000% *100.0000% (0.76 6.70 161.24) = 100.000% kept Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 2803 (7.29, 1.80, 33.13 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 5.97, residual support = 27.8: HN LYS+ 66 - QB LYS+ 65 2.94 +/- 0.19 99.500% * 98.7139% (0.53 5.97 27.75) = 99.998% kept QD PHE 60 - QB LYS+ 65 7.56 +/- 0.39 0.375% * 0.6065% (0.97 0.02 0.02) = 0.002% QE PHE 59 - QB LYS+ 65 9.05 +/- 0.31 0.125% * 0.0851% (0.14 0.02 0.02) = 0.000% HN LYS+ 81 - QB LYS+ 65 23.89 +/- 0.52 0.000% * 0.5945% (0.95 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.07 A, kept. Peak 2804 (6.93, 1.50, 25.13 ppm): 1 chemical-shift based assignment, quality = 0.309, support = 5.42, residual support = 161.2: HN LYS+ 65 - HG2 LYS+ 65 2.87 +/- 0.43 100.000% *100.0000% (0.31 5.42 161.24) = 100.000% kept Distance limit 3.75 A violated in 0 structures by 0.01 A, kept. Peak 2805 (3.97, 1.38, 25.13 ppm): 44 chemical-shift based assignments, quality = 0.861, support = 5.26, residual support = 157.8: O T HA LYS+ 65 - HG3 LYS+ 65 2.80 +/- 0.71 95.941% * 57.2471% (0.87 10.00 5.27 161.24) = 97.727% kept T HA GLN 32 - HG3 LYS+ 33 5.92 +/- 0.87 3.262% * 39.1477% (0.59 10.00 4.57 12.25) = 2.272% kept HA2 GLY 16 - HG3 LYS+ 65 7.07 +/- 1.61 0.577% * 0.0528% (0.80 1.00 0.02 0.02) = 0.001% T HA GLN 32 - HG3 LYS+ 102 15.12 +/- 2.01 0.012% * 0.3689% (0.56 10.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 33 17.56 +/- 1.41 0.004% * 0.4944% (0.75 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 106 12.02 +/- 0.67 0.034% * 0.0375% (0.06 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 33 14.30 +/- 1.66 0.018% * 0.0456% (0.69 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 65 13.68 +/- 0.83 0.017% * 0.0296% (0.45 1.00 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 106 10.08 +/- 0.71 0.091% * 0.0049% (0.07 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HG3 LYS+ 106 19.36 +/- 0.48 0.002% * 0.2403% (0.36 10.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 106 19.11 +/- 1.28 0.002% * 0.1903% (0.29 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 102 15.72 +/- 1.39 0.005% * 0.0727% (0.11 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 65 17.00 +/- 0.66 0.004% * 0.0893% (0.14 10.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 106 19.88 +/- 0.47 0.002% * 0.2403% (0.36 10.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 65 22.90 +/- 1.16 0.001% * 0.4533% (0.69 10.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 102 23.47 +/- 0.80 0.001% * 0.4659% (0.71 10.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 65 20.14 +/- 1.21 0.002% * 0.0572% (0.87 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 106 15.10 +/- 0.52 0.008% * 0.0124% (0.19 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 65 20.24 +/- 1.51 0.002% * 0.0271% (0.41 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 33 23.90 +/- 1.62 0.001% * 0.0771% (0.12 10.00 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 102 19.72 +/- 1.29 0.001% * 0.0241% (0.36 1.00 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 65 20.02 +/- 1.40 0.002% * 0.0165% (0.25 1.00 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 33 23.70 +/- 1.27 0.001% * 0.0456% (0.69 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 102 23.62 +/- 1.59 0.001% * 0.0430% (0.65 1.00 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 65 19.71 +/- 1.01 0.002% * 0.0116% (0.18 1.00 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 106 21.88 +/- 1.16 0.001% * 0.0222% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 106 22.00 +/- 1.05 0.001% * 0.0222% (0.34 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 106 21.78 +/- 0.92 0.001% * 0.0179% (0.27 1.00 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 102 19.51 +/- 1.06 0.002% * 0.0094% (0.14 1.00 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 65 27.48 +/- 1.00 0.000% * 0.0528% (0.80 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 33 24.52 +/- 1.54 0.000% * 0.0256% (0.39 1.00 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 102 27.08 +/- 1.51 0.000% * 0.0430% (0.65 1.00 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 33 21.82 +/- 0.70 0.001% * 0.0100% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 33 28.75 +/- 0.72 0.000% * 0.0494% (0.75 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 33 27.91 +/- 1.46 0.000% * 0.0369% (0.56 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 106 22.67 +/- 0.56 0.001% * 0.0114% (0.17 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 33 25.97 +/- 1.08 0.000% * 0.0234% (0.36 1.00 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 33 24.15 +/- 1.08 0.001% * 0.0142% (0.22 1.00 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 106 21.25 +/- 0.60 0.001% * 0.0069% (0.10 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 102 29.46 +/- 1.16 0.000% * 0.0466% (0.71 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 65 29.69 +/- 1.05 0.000% * 0.0427% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 102 29.07 +/- 1.17 0.000% * 0.0347% (0.53 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 102 31.13 +/- 1.05 0.000% * 0.0221% (0.33 1.00 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 102 28.75 +/- 0.93 0.000% * 0.0134% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.03 A, kept. Peak 2806 (7.81, 1.38, 25.13 ppm): 12 chemical-shift based assignments, quality = 0.336, support = 2.87, residual support = 20.2: HN ASP- 105 - HG3 LYS+ 106 3.95 +/- 0.14 98.884% * 91.6736% (0.34 2.87 20.18) = 99.985% kept HN ASP- 105 - HG3 LYS+ 102 9.18 +/- 1.16 1.057% * 1.2401% (0.65 0.02 0.02) = 0.014% HN ASP- 105 - HG3 LYS+ 65 18.69 +/- 0.73 0.009% * 1.5239% (0.80 0.02 0.02) = 0.000% HN ASP- 105 - HG3 LYS+ 33 18.80 +/- 1.01 0.009% * 1.3160% (0.69 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 65 16.04 +/- 1.05 0.024% * 0.2936% (0.15 0.02 0.02) = 0.000% HN ALA 88 - HG3 LYS+ 106 21.19 +/- 1.05 0.004% * 0.4522% (0.24 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 106 18.83 +/- 0.48 0.008% * 0.1232% (0.06 0.02 0.02) = 0.000% HN ALA 88 - HG3 LYS+ 33 27.26 +/- 1.65 0.001% * 0.9305% (0.49 0.02 0.02) = 0.000% HN ALA 88 - HG3 LYS+ 102 27.92 +/- 1.26 0.001% * 0.8768% (0.46 0.02 0.02) = 0.000% HN ALA 88 - HG3 LYS+ 65 30.31 +/- 1.00 0.000% * 1.0775% (0.57 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 33 28.20 +/- 0.85 0.001% * 0.2536% (0.13 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 102 28.73 +/- 1.22 0.001% * 0.2390% (0.13 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.01 A, kept. Peak 2807 (7.29, 4.07, 57.65 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 5.0, residual support = 112.8: O HN LYS+ 66 - HA LYS+ 66 2.89 +/- 0.05 99.912% * 98.4674% (0.53 5.00 112.78) = 100.000% kept QD PHE 60 - HA LYS+ 66 10.61 +/- 0.29 0.041% * 0.7228% (0.97 0.02 0.02) = 0.000% QE PHE 59 - HA LYS+ 66 10.50 +/- 0.65 0.046% * 0.1014% (0.14 0.02 0.02) = 0.000% HN LYS+ 81 - HA LYS+ 66 29.48 +/- 0.49 0.000% * 0.7085% (0.95 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 2808 (7.29, 1.82, 33.88 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 4.93, residual support = 112.8: O HN LYS+ 66 - QB LYS+ 66 2.31 +/- 0.12 99.855% * 98.4463% (0.53 4.93 112.78) = 100.000% kept QD PHE 60 - QB LYS+ 66 8.39 +/- 0.36 0.045% * 0.7327% (0.97 0.02 0.02) = 0.000% QE PHE 59 - QB LYS+ 66 7.46 +/- 0.69 0.100% * 0.1028% (0.14 0.02 0.02) = 0.000% HN LYS+ 81 - QB LYS+ 66 25.53 +/- 0.59 0.000% * 0.7182% (0.95 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 2809 (7.29, 1.44, 25.66 ppm): 8 chemical-shift based assignments, quality = 0.526, support = 4.55, residual support = 112.8: HN LYS+ 66 - QG LYS+ 66 2.76 +/- 0.39 95.086% * 98.1599% (0.53 4.55 112.78) = 99.997% kept HN LYS+ 66 - HG LEU 67 5.65 +/- 0.99 4.270% * 0.0332% (0.04 0.02 9.77) = 0.002% QD PHE 60 - QG LYS+ 66 8.74 +/- 0.55 0.108% * 0.7912% (0.97 0.02 0.02) = 0.001% QE PHE 59 - QG LYS+ 66 7.80 +/- 0.84 0.332% * 0.1110% (0.14 0.02 0.02) = 0.000% QD PHE 60 - HG LEU 67 9.85 +/- 0.99 0.072% * 0.0609% (0.07 0.02 0.02) = 0.000% QE PHE 59 - HG LEU 67 9.90 +/- 1.46 0.132% * 0.0085% (0.01 0.02 0.02) = 0.000% HN LYS+ 81 - QG LYS+ 66 25.91 +/- 0.84 0.000% * 0.7756% (0.95 0.02 0.02) = 0.000% HN LYS+ 81 - HG LEU 67 27.41 +/- 1.17 0.000% * 0.0597% (0.07 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 2810 (7.29, 1.51, 29.56 ppm): 8 chemical-shift based assignments, quality = 0.526, support = 4.66, residual support = 112.8: HN LYS+ 66 - QD LYS+ 66 3.90 +/- 0.49 91.169% * 98.1068% (0.53 4.66 112.78) = 99.995% kept QD PHE 60 - QD LYS+ 66 10.20 +/- 0.63 0.311% * 0.7721% (0.97 0.02 0.02) = 0.003% QE PHE 59 - HD2 LYS+ 121 6.11 +/- 0.31 7.581% * 0.0135% (0.02 0.02 0.02) = 0.001% QE PHE 59 - QD LYS+ 66 9.26 +/- 1.13 0.654% * 0.1083% (0.14 0.02 0.02) = 0.001% QD PHE 60 - HD2 LYS+ 121 11.96 +/- 1.15 0.148% * 0.0960% (0.12 0.02 0.02) = 0.000% HN LYS+ 66 - HD2 LYS+ 121 12.33 +/- 1.10 0.135% * 0.0523% (0.07 0.02 0.02) = 0.000% HN LYS+ 81 - QD LYS+ 66 27.42 +/- 0.71 0.001% * 0.7568% (0.95 0.02 0.02) = 0.000% HN LYS+ 81 - HD2 LYS+ 121 29.96 +/- 1.00 0.001% * 0.0941% (0.12 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.02 A, kept. Peak 2811 (1.45, 1.98, 42.52 ppm): 13 chemical-shift based assignments, quality = 0.471, support = 3.04, residual support = 60.2: O T HB3 LEU 67 - HB2 LEU 67 1.75 +/- 0.00 91.028% * 75.5262% (0.47 10.00 2.98 60.17) = 97.279% kept O HG LEU 67 - HB2 LEU 67 2.66 +/- 0.27 8.862% * 21.6884% (0.53 1.00 5.12 60.17) = 2.720% kept T HG LEU 40 - HB2 LEU 67 6.65 +/- 1.17 0.055% * 0.9752% (0.61 10.00 0.02 0.02) = 0.001% QG LYS+ 66 - HB2 LEU 67 6.41 +/- 0.52 0.044% * 0.0975% (0.61 1.00 0.02 9.77) = 0.000% T HB3 LEU 115 - HB2 LEU 67 13.59 +/- 0.96 0.000% * 0.9752% (0.61 10.00 0.02 0.02) = 0.000% QB ALA 61 - HB2 LEU 67 9.09 +/- 0.88 0.006% * 0.0568% (0.35 1.00 0.02 0.02) = 0.000% HG LEU 73 - HB2 LEU 67 10.90 +/- 0.42 0.002% * 0.1127% (0.70 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HB2 LEU 67 14.96 +/- 1.26 0.000% * 0.3246% (0.20 10.00 0.02 0.02) = 0.000% QB ALA 120 - HB2 LEU 67 11.08 +/- 0.61 0.002% * 0.0325% (0.20 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HB2 LEU 67 11.26 +/- 1.07 0.002% * 0.0260% (0.16 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HB2 LEU 67 16.96 +/- 1.32 0.000% * 0.1165% (0.72 1.00 0.02 0.02) = 0.000% QB ALA 110 - HB2 LEU 67 16.31 +/- 0.96 0.000% * 0.0325% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 80 - HB2 LEU 67 22.38 +/- 1.23 0.000% * 0.0360% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2812 (0.99, 1.98, 42.52 ppm): 7 chemical-shift based assignments, quality = 0.701, support = 3.31, residual support = 60.2: O T QD1 LEU 67 - HB2 LEU 67 2.35 +/- 0.26 99.567% * 98.6993% (0.70 10.00 3.31 60.17) = 99.997% kept T QD2 LEU 40 - HB2 LEU 67 6.77 +/- 0.89 0.270% * 1.0025% (0.71 10.00 0.02 0.02) = 0.003% QD2 LEU 71 - HB2 LEU 67 7.21 +/- 0.60 0.153% * 0.0316% (0.22 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 LEU 67 13.00 +/- 0.99 0.004% * 0.0917% (0.65 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 LEU 67 14.29 +/- 1.13 0.002% * 0.0819% (0.58 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB2 LEU 67 16.00 +/- 0.70 0.001% * 0.0703% (0.50 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 LEU 67 14.03 +/- 0.74 0.003% * 0.0228% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.02 A, kept. Peak 2813 (5.01, 0.92, 24.07 ppm): 2 chemical-shift based assignments, quality = 0.526, support = 2.76, residual support = 60.2: HA LEU 67 - QD2 LEU 67 2.51 +/- 0.54 99.998% * 98.8214% (0.53 2.76 60.17) = 100.000% kept HA ASP- 76 - QD2 LEU 67 17.52 +/- 0.90 0.002% * 1.1786% (0.87 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 1 structures by 0.12 A, kept. Peak 2814 (1.47, 0.98, 27.63 ppm): 10 chemical-shift based assignments, quality = 0.725, support = 3.29, residual support = 60.0: O HG LEU 67 - QD1 LEU 67 2.10 +/- 0.02 95.201% * 83.3913% (0.73 1.00 3.29 60.17) = 99.798% kept T HG LEU 40 - QD1 LEU 67 4.93 +/- 1.62 3.609% * 4.2295% (0.61 10.00 0.02 0.02) = 0.192% HB3 LEU 40 - QD1 LEU 67 5.59 +/- 1.81 1.104% * 0.6437% (0.92 1.00 0.02 0.02) = 0.009% QB ALA 120 - QD1 LEU 67 8.71 +/- 1.97 0.039% * 0.6973% (1.00 1.00 0.02 0.02) = 0.000% T HG LEU 73 - QD1 LEU 67 9.02 +/- 1.05 0.022% * 1.2212% (0.18 10.00 0.02 0.02) = 0.000% T HG LEU 115 - QD1 LEU 67 11.99 +/- 1.46 0.004% * 6.9733% (1.00 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD1 LEU 67 10.56 +/- 1.56 0.011% * 2.1523% (0.31 10.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD1 LEU 67 10.82 +/- 1.28 0.007% * 0.4230% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 LEU 67 13.33 +/- 1.75 0.002% * 0.1739% (0.25 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 67 12.61 +/- 1.56 0.003% * 0.0944% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 2815 (1.99, 0.98, 27.63 ppm): 10 chemical-shift based assignments, quality = 0.309, support = 3.31, residual support = 60.2: O T HB2 LEU 67 - QD1 LEU 67 2.35 +/- 0.26 99.097% * 98.3333% (0.31 10.00 3.31 60.17) = 99.999% kept HG2 PRO 68 - QD1 LEU 67 7.21 +/- 0.37 0.157% * 0.2941% (0.92 1.00 0.02 18.15) = 0.000% QB GLU- 15 - QD1 LEU 67 7.61 +/- 1.96 0.475% * 0.0886% (0.28 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD1 LEU 67 9.52 +/- 2.07 0.073% * 0.2764% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD1 LEU 67 9.28 +/- 2.57 0.170% * 0.0886% (0.28 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD1 LEU 67 12.11 +/- 2.00 0.010% * 0.2551% (0.80 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QD1 LEU 67 12.04 +/- 1.39 0.010% * 0.2188% (0.69 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QD1 LEU 67 13.31 +/- 0.62 0.004% * 0.2313% (0.73 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - QD1 LEU 67 15.15 +/- 1.85 0.002% * 0.0709% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD1 LEU 67 19.80 +/- 1.47 0.000% * 0.1428% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 2816 (0.93, 1.46, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.866, support = 2.28, residual support = 60.1: O QD2 LEU 67 - HG LEU 67 2.10 +/- 0.02 88.120% * 93.9702% (0.87 1.00 2.28 60.17) = 99.872% kept T QD1 LEU 40 - HG LEU 67 5.18 +/- 1.49 1.817% * 5.7640% (0.61 10.00 0.02 0.02) = 0.126% QG2 ILE 119 - QG LYS+ 66 3.34 +/- 0.60 9.077% * 0.0113% (0.01 1.00 0.02 0.02) = 0.001% QD2 LEU 67 - QG LYS+ 66 5.27 +/- 1.23 0.893% * 0.0635% (0.07 1.00 0.02 9.77) = 0.001% QG2 ILE 119 - HG LEU 67 7.96 +/- 1.47 0.062% * 0.1466% (0.15 1.00 0.02 0.02) = 0.000% QD1 LEU 40 - QG LYS+ 66 8.10 +/- 0.59 0.030% * 0.0444% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 2817 (0.63, 0.98, 27.63 ppm): 3 chemical-shift based assignments, quality = 0.323, support = 0.02, residual support = 0.02: QD1 LEU 104 - QD1 LEU 67 6.66 +/- 2.31 94.963% * 12.0360% (0.22 0.02 0.02) = 83.860% kept QG2 ILE 89 - QD1 LEU 67 15.30 +/- 0.29 2.432% * 52.9912% (0.98 0.02 0.02) = 9.454% kept QG1 VAL 83 - QD1 LEU 67 15.73 +/- 0.77 2.606% * 34.9728% (0.65 0.02 0.02) = 6.687% kept Distance limit 3.04 A violated in 20 structures by 3.53 A, eliminated. Peak unassigned. Peak 2818 (6.71, 0.98, 27.63 ppm): 3 chemical-shift based assignments, quality = 0.899, support = 3.7, residual support = 35.6: T HZ PHE 72 - QD1 LEU 67 2.83 +/- 0.72 70.326% * 75.7718% (0.97 10.00 4.00 35.56) = 88.124% kept T QD PHE 72 - QD1 LEU 67 4.08 +/- 1.18 29.663% * 24.2087% (0.41 10.00 1.50 35.56) = 11.876% kept QE PHE 45 - QD1 LEU 67 11.69 +/- 0.33 0.012% * 0.0196% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 2819 (7.00, 0.98, 27.63 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.14, residual support = 35.6: QE PHE 72 - QD1 LEU 67 2.86 +/- 0.43 99.779% * 99.2785% (0.80 4.14 35.56) = 100.000% kept QD PHE 95 - QD1 LEU 67 8.66 +/- 0.79 0.218% * 0.1847% (0.31 0.02 0.02) = 0.000% HN ALA 47 - QD1 LEU 67 16.49 +/- 0.80 0.003% * 0.5368% (0.90 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.01 A, kept. Peak 2820 (4.10, 1.46, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.482, support = 0.0197, residual support = 0.0197: T HA LEU 115 - HG LEU 67 13.77 +/- 1.85 6.471% * 15.7849% (0.20 10.00 0.02 0.02) = 40.308% kept HA ALA 124 - HG LEU 67 12.82 +/- 2.46 11.501% * 6.6623% (0.84 1.00 0.02 0.02) = 30.239% kept T HA ARG+ 54 - HG LEU 67 20.07 +/- 1.22 0.641% * 57.9196% (0.73 10.00 0.02 0.02) = 14.660% kept HA ALA 124 - QG LYS+ 66 10.13 +/- 0.85 35.982% * 0.5129% (0.06 1.00 0.02 0.02) = 7.283% kept HA GLU- 36 - HG LEU 67 17.74 +/- 1.24 1.348% * 7.5452% (0.95 1.00 0.02 0.02) = 4.014% kept HA LEU 115 - QG LYS+ 66 9.95 +/- 0.83 38.562% * 0.1215% (0.02 1.00 0.02 0.02) = 1.849% kept HA ARG+ 54 - QG LYS+ 66 14.89 +/- 0.67 3.666% * 0.4459% (0.06 1.00 0.02 0.02) = 0.645% HA ASN 28 - HG LEU 67 19.04 +/- 0.82 0.882% * 1.7758% (0.22 1.00 0.02 0.02) = 0.618% HA LYS+ 81 - HG LEU 67 28.27 +/- 1.08 0.081% * 7.9057% (0.99 1.00 0.02 0.02) = 0.252% HA GLU- 36 - QG LYS+ 66 21.62 +/- 0.71 0.367% * 0.5808% (0.07 1.00 0.02 0.02) = 0.084% HA LYS+ 81 - QG LYS+ 66 26.39 +/- 0.75 0.113% * 0.6086% (0.08 1.00 0.02 0.02) = 0.027% HA ASN 28 - QG LYS+ 66 21.42 +/- 0.60 0.387% * 0.1367% (0.02 1.00 0.02 0.02) = 0.021% Distance limit 3.83 A violated in 20 structures by 4.66 A, eliminated. Peak unassigned. Peak 2821 (5.02, 1.46, 26.01 ppm): 4 chemical-shift based assignments, quality = 0.154, support = 3.89, residual support = 60.2: O HA LEU 67 - HG LEU 67 3.18 +/- 0.47 97.126% * 96.6133% (0.15 3.89 60.17) = 99.999% kept HA LEU 67 - QG LYS+ 66 5.98 +/- 0.10 2.868% * 0.0383% (0.01 0.02 9.77) = 0.001% HA ASP- 76 - HG LEU 67 20.20 +/- 1.02 0.002% * 3.1091% (0.97 0.02 0.02) = 0.000% HA ASP- 76 - QG LYS+ 66 18.49 +/- 0.64 0.003% * 0.2393% (0.07 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 2822 (7.31, 1.46, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.288, support = 0.0197, residual support = 0.0197: QD PHE 60 - HG LEU 67 9.85 +/- 0.99 22.726% * 5.4059% (0.18 0.02 0.02) = 43.268% kept QE PHE 95 - HG LEU 67 12.30 +/- 1.29 6.246% * 11.5851% (0.38 0.02 0.02) = 25.484% kept HE3 TRP 27 - HG LEU 67 16.94 +/- 1.10 0.866% * 26.7757% (0.87 0.02 0.02) = 8.165% kept QE PHE 95 - QG LYS+ 66 9.82 +/- 0.73 21.421% * 0.8918% (0.03 0.02 0.02) = 6.728% kept QD PHE 60 - QG LYS+ 66 8.74 +/- 0.55 41.808% * 0.4162% (0.01 0.02 0.02) = 6.127% kept QD PHE 55 - HG LEU 67 18.00 +/- 1.41 0.585% * 24.7171% (0.80 0.02 0.02) = 5.093% kept QD PHE 55 - QG LYS+ 66 12.44 +/- 0.78 5.295% * 1.9027% (0.06 0.02 0.02) = 3.548% kept HN THR 23 - HG LEU 67 21.05 +/- 1.48 0.247% * 10.5293% (0.34 0.02 0.02) = 0.915% HE3 TRP 27 - QG LYS+ 66 18.17 +/- 0.69 0.514% * 2.0612% (0.07 0.02 0.02) = 0.373% HN LYS+ 81 - HG LEU 67 27.41 +/- 1.17 0.046% * 13.8391% (0.45 0.02 0.02) = 0.222% HN THR 23 - QG LYS+ 66 21.53 +/- 0.73 0.185% * 0.8106% (0.03 0.02 0.02) = 0.053% HN LYS+ 81 - QG LYS+ 66 25.91 +/- 0.84 0.061% * 1.0653% (0.03 0.02 0.02) = 0.023% Distance limit 3.63 A violated in 20 structures by 3.90 A, eliminated. Peak unassigned. Peak 2823 (1.99, 1.43, 42.52 ppm): 10 chemical-shift based assignments, quality = 0.292, support = 2.98, residual support = 60.2: O T HB2 LEU 67 - HB3 LEU 67 1.75 +/- 0.00 99.931% * 95.9469% (0.29 10.00 2.98 60.17) = 100.000% kept HG2 PRO 68 - HB3 LEU 67 6.38 +/- 0.55 0.051% * 0.2870% (0.87 1.00 0.02 18.15) = 0.000% T HB ILE 19 - HB3 LEU 67 11.23 +/- 1.11 0.002% * 2.6965% (0.82 10.00 0.02 0.02) = 0.000% QB GLU- 15 - HB3 LEU 67 8.10 +/- 0.76 0.013% * 0.0864% (0.26 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HB3 LEU 67 10.75 +/- 0.99 0.002% * 0.0864% (0.26 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HB3 LEU 67 15.64 +/- 1.08 0.000% * 0.2489% (0.76 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HB3 LEU 67 15.46 +/- 0.99 0.000% * 0.2135% (0.65 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HB3 LEU 67 16.44 +/- 1.04 0.000% * 0.2257% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB3 LEU 67 19.39 +/- 1.06 0.000% * 0.0692% (0.21 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HB3 LEU 67 23.83 +/- 0.81 0.000% * 0.1394% (0.42 1.00 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 2824 (5.03, 1.43, 42.52 ppm): 1 chemical-shift based assignment, quality = 0.536, support = 0.02, residual support = 0.02: HA ASP- 76 - HB3 LEU 67 19.19 +/- 0.85 100.000% *100.0000% (0.54 0.02 0.02) = 100.000% kept Distance limit 3.53 A violated in 20 structures by 15.67 A, eliminated. Peak unassigned. Peak 2825 (7.36, 1.43, 42.52 ppm): 6 chemical-shift based assignments, quality = 0.536, support = 4.82, residual support = 60.2: O HN LEU 67 - HB3 LEU 67 3.30 +/- 0.57 99.898% * 97.7346% (0.54 4.82 60.17) = 100.000% kept QE PHE 95 - HB3 LEU 67 11.68 +/- 1.03 0.085% * 0.1417% (0.19 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 LEU 67 17.04 +/- 1.38 0.009% * 0.6209% (0.82 0.02 0.02) = 0.000% HD2 HIS 22 - HB3 LEU 67 18.55 +/- 0.99 0.005% * 0.7016% (0.93 0.02 0.02) = 0.000% HN THR 23 - HB3 LEU 67 19.88 +/- 0.92 0.003% * 0.1594% (0.21 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 LEU 67 27.43 +/- 1.38 0.000% * 0.6419% (0.85 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 2826 (5.01, 1.98, 42.52 ppm): 2 chemical-shift based assignments, quality = 0.382, support = 5.04, residual support = 60.2: O HA LEU 67 - HB2 LEU 67 2.76 +/- 0.19 99.999% * 99.3505% (0.38 5.04 60.17) = 100.000% kept HA ASP- 76 - HB2 LEU 67 18.83 +/- 0.90 0.001% * 0.6495% (0.63 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2827 (7.00, 1.98, 42.52 ppm): 3 chemical-shift based assignments, quality = 0.581, support = 3.09, residual support = 35.6: QE PHE 72 - HB2 LEU 67 2.70 +/- 0.55 99.966% * 99.0355% (0.58 3.09 35.56) = 100.000% kept QD PHE 95 - HB2 LEU 67 11.04 +/- 0.79 0.033% * 0.2470% (0.22 0.02 0.02) = 0.000% HN ALA 47 - HB2 LEU 67 20.08 +/- 1.05 0.001% * 0.7176% (0.65 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.02 A, kept. Peak 2828 (7.35, 1.98, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.701, support = 5.01, residual support = 60.2: O HN LEU 67 - HB2 LEU 67 2.89 +/- 0.48 99.950% * 98.4344% (0.70 5.01 60.17) = 100.000% kept QE PHE 95 - HB2 LEU 67 11.34 +/- 1.11 0.034% * 0.2471% (0.44 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 LEU 67 17.40 +/- 1.52 0.004% * 0.1675% (0.30 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 LEU 67 18.28 +/- 0.95 0.002% * 0.3402% (0.61 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 LEU 67 15.62 +/- 0.90 0.005% * 0.0713% (0.13 0.02 0.02) = 0.000% HN THR 23 - HB2 LEU 67 19.73 +/- 0.79 0.001% * 0.2635% (0.47 0.02 0.02) = 0.000% QD PHE 55 - HB2 LEU 67 17.31 +/- 1.05 0.003% * 0.0907% (0.16 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 LEU 67 26.99 +/- 1.60 0.000% * 0.3853% (0.69 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.08 A, kept. Peak 2831 (6.72, 1.98, 42.52 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 2.96, residual support = 35.6: T HZ PHE 72 - HB2 LEU 67 2.88 +/- 0.63 99.994% * 99.9822% (0.63 10.00 2.96 35.56) = 100.000% kept HZ2 TRP 27 - HB2 LEU 67 16.36 +/- 0.59 0.006% * 0.0178% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 2832 (3.78, 2.11, 31.99 ppm): 6 chemical-shift based assignments, quality = 0.564, support = 3.94, residual support = 65.1: O T HA VAL 24 - HB VAL 24 2.71 +/- 0.31 87.710% * 93.5180% (0.57 10.00 3.97 65.59) = 99.245% kept O HD2 PRO 68 - HB2 PRO 68 3.85 +/- 0.09 12.279% * 5.0830% (0.11 1.00 5.47 36.25) = 0.755% HA LYS+ 38 - HB2 PRO 68 14.01 +/- 2.47 0.011% * 0.1300% (0.79 1.00 0.02 0.02) = 0.000% T HA VAL 24 - HB2 PRO 68 23.39 +/- 0.78 0.000% * 1.1480% (0.70 10.00 0.02 0.02) = 0.000% HA LYS+ 38 - HB VAL 24 20.51 +/- 0.99 0.001% * 0.1059% (0.64 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - HB VAL 24 25.38 +/- 1.35 0.000% * 0.0152% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2833 (1.11, 2.11, 31.99 ppm): 12 chemical-shift based assignments, quality = 0.628, support = 3.33, residual support = 65.6: O T QG1 VAL 24 - HB VAL 24 2.10 +/- 0.01 99.988% * 98.0584% (0.63 10.00 3.33 65.59) = 100.000% kept HB3 LEU 31 - HB VAL 24 11.26 +/- 0.57 0.004% * 0.0730% (0.47 1.00 0.02 0.02) = 0.000% T QG1 VAL 24 - HB2 PRO 68 21.61 +/- 0.95 0.000% * 1.2037% (0.77 10.00 0.02 0.02) = 0.000% QB ALA 20 - HB VAL 24 10.98 +/- 0.35 0.005% * 0.0210% (0.13 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 PRO 68 14.77 +/- 0.95 0.001% * 0.0844% (0.54 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 PRO 68 15.88 +/- 0.43 0.001% * 0.0791% (0.51 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB2 PRO 68 15.16 +/- 1.37 0.001% * 0.0258% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 PRO 68 18.73 +/- 0.43 0.000% * 0.0896% (0.57 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HB VAL 24 18.67 +/- 0.80 0.000% * 0.0644% (0.41 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 PRO 68 23.78 +/- 1.62 0.000% * 0.1278% (0.82 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB VAL 24 24.57 +/- 0.87 0.000% * 0.0687% (0.44 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB VAL 24 28.50 +/- 1.09 0.000% * 0.1041% (0.67 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 2834 (8.80, 2.11, 31.99 ppm): 8 chemical-shift based assignments, quality = 0.33, support = 6.02, residual support = 32.4: O HN ASN 69 - HB2 PRO 68 3.47 +/- 0.51 49.945% * 41.8814% (0.34 6.24 28.99) = 54.805% kept HN GLU- 25 - HB VAL 24 3.53 +/- 0.60 48.310% * 34.9116% (0.31 5.85 37.08) = 44.189% kept HN ASN 28 - HB VAL 24 5.91 +/- 0.13 1.717% * 22.3472% (0.66 1.74 13.28) = 1.005% kept HN ASP- 44 - HB VAL 24 12.39 +/- 0.88 0.024% * 0.1296% (0.33 0.02 0.02) = 0.000% HN ASP- 44 - HB2 PRO 68 17.11 +/- 0.67 0.003% * 0.1590% (0.41 0.02 0.02) = 0.000% HN ASN 28 - HB2 PRO 68 21.88 +/- 0.75 0.001% * 0.3153% (0.81 0.02 0.02) = 0.000% HN GLU- 25 - HB2 PRO 68 25.51 +/- 0.92 0.000% * 0.1465% (0.37 0.02 0.02) = 0.000% HN ASN 69 - HB VAL 24 24.16 +/- 0.79 0.000% * 0.1094% (0.28 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.01 A, kept. Peak 2835 (9.23, 2.11, 31.99 ppm): 2 chemical-shift based assignments, quality = 0.331, support = 4.68, residual support = 65.6: O HN VAL 24 - HB VAL 24 2.32 +/- 0.27 100.000% * 99.4783% (0.33 4.68 65.59) = 100.000% kept HN VAL 24 - HB2 PRO 68 25.54 +/- 0.87 0.000% * 0.5217% (0.41 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 2836 (3.34, 1.98, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.574, support = 3.2, residual support = 36.2: O HD3 PRO 68 - HG2 PRO 68 2.57 +/- 0.30 99.997% * 97.0259% (0.57 3.20 36.25) = 100.000% kept HB2 PHE 59 - HG2 PRO 68 16.51 +/- 0.59 0.002% * 0.3534% (0.33 0.02 0.02) = 0.000% QB PHE 55 - HG2 PRO 68 21.02 +/- 0.78 0.000% * 0.5549% (0.52 0.02 0.02) = 0.000% HB3 CYS 53 - HG2 PRO 68 23.36 +/- 1.11 0.000% * 0.7117% (0.67 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG2 PRO 68 24.76 +/- 1.74 0.000% * 0.7244% (0.69 0.02 0.02) = 0.000% HD3 PRO 93 - HG2 PRO 68 26.28 +/- 0.42 0.000% * 0.6298% (0.60 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2837 (3.75, 1.98, 27.31 ppm): 5 chemical-shift based assignments, quality = 0.634, support = 3.07, residual support = 36.2: O HD2 PRO 68 - HG2 PRO 68 2.61 +/- 0.28 99.976% * 98.8408% (0.63 3.07 36.25) = 100.000% kept HA ALA 61 - HG2 PRO 68 12.16 +/- 1.46 0.017% * 0.5335% (0.52 0.02 0.02) = 0.000% HA LYS+ 38 - HG2 PRO 68 14.71 +/- 2.62 0.006% * 0.1077% (0.11 0.02 0.02) = 0.000% HD3 PRO 58 - HG2 PRO 68 18.54 +/- 0.90 0.001% * 0.0945% (0.09 0.02 0.02) = 0.000% HA VAL 24 - HG2 PRO 68 24.13 +/- 0.80 0.000% * 0.4234% (0.42 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2838 (3.34, 1.86, 27.31 ppm): 12 chemical-shift based assignments, quality = 0.554, support = 4.69, residual support = 95.8: O HD3 PRO 68 - HG3 PRO 68 2.64 +/- 0.30 55.901% * 38.6066% (0.84 1.00 4.77 36.25) = 50.854% kept O T HD2 ARG+ 54 - HG2 ARG+ 54 2.79 +/- 0.18 39.884% * 51.6388% (0.27 10.00 4.66 159.41) = 48.531% kept QB PHE 55 - HG2 ARG+ 54 5.90 +/- 1.03 3.696% * 7.0545% (0.20 1.00 3.57 2.43) = 0.614% HB3 CYS 53 - HG2 ARG+ 54 6.04 +/- 0.69 0.486% * 0.0507% (0.26 1.00 0.02 29.17) = 0.001% HD3 PRO 93 - HG2 ARG+ 54 10.07 +/- 0.60 0.020% * 0.0449% (0.23 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 ARG+ 54 10.79 +/- 0.55 0.012% * 0.0252% (0.13 1.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG3 PRO 68 25.46 +/- 1.40 0.000% * 1.9352% (1.00 10.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 PRO 68 17.01 +/- 0.58 0.001% * 0.0944% (0.49 1.00 0.02 0.02) = 0.000% QB PHE 55 - HG3 PRO 68 21.55 +/- 0.40 0.000% * 0.1482% (0.76 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HG3 PRO 68 23.94 +/- 1.17 0.000% * 0.1901% (0.98 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HG3 PRO 68 26.79 +/- 0.56 0.000% * 0.1682% (0.87 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HG2 ARG+ 54 23.18 +/- 0.64 0.000% * 0.0432% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2839 (3.75, 1.86, 27.31 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 4.62, residual support = 36.2: O HD2 PRO 68 - HG3 PRO 68 2.56 +/- 0.29 99.809% * 98.1113% (0.92 1.00 4.62 36.25) = 100.000% kept T HA LYS+ 38 - HG3 PRO 68 14.42 +/- 2.32 0.005% * 0.7092% (0.15 10.00 0.02 0.02) = 0.000% HA ALA 61 - HG3 PRO 68 12.78 +/- 0.88 0.008% * 0.3513% (0.76 1.00 0.02 0.02) = 0.000% HD3 PRO 58 - HG2 ARG+ 54 7.76 +/- 0.63 0.167% * 0.0166% (0.04 1.00 0.02 0.02) = 0.000% HA ALA 61 - HG2 ARG+ 54 12.80 +/- 0.74 0.009% * 0.0937% (0.20 1.00 0.02 0.02) = 0.000% HA VAL 24 - HG3 PRO 68 24.43 +/- 0.48 0.000% * 0.2788% (0.61 1.00 0.02 0.02) = 0.000% HD3 PRO 58 - HG3 PRO 68 19.13 +/- 0.49 0.001% * 0.0622% (0.14 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - HG2 ARG+ 54 23.98 +/- 0.80 0.000% * 0.1132% (0.25 1.00 0.02 0.02) = 0.000% HA VAL 24 - HG2 ARG+ 54 22.41 +/- 1.26 0.000% * 0.0744% (0.16 1.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HG2 ARG+ 54 30.74 +/- 0.80 0.000% * 0.1893% (0.04 10.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2840 (3.33, 3.75, 50.60 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 5.12, residual support = 36.2: O T HD3 PRO 68 - HD2 PRO 68 1.75 +/- 0.00 98.601% * 98.5022% (0.98 10.00 5.12 36.25) = 100.000% kept HB2 PHE 59 - HD3 PRO 58 3.73 +/- 0.15 1.099% * 0.0070% (0.07 1.00 0.02 37.67) = 0.000% QB PHE 55 - HD3 PRO 58 4.72 +/- 0.15 0.265% * 0.0076% (0.08 1.00 0.02 0.02) = 0.000% T HD3 PRO 93 - HD3 PRO 58 10.64 +/- 0.43 0.002% * 0.0732% (0.07 10.00 0.02 0.02) = 0.000% HB3 CYS 53 - HD3 PRO 58 7.63 +/- 0.71 0.018% * 0.0063% (0.06 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HD3 PRO 58 7.96 +/- 0.91 0.015% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HD2 PRO 68 15.36 +/- 0.66 0.000% * 0.0928% (0.92 1.00 0.02 0.02) = 0.000% T HD3 PRO 93 - HD2 PRO 68 25.00 +/- 0.72 0.000% * 0.9698% (0.97 10.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HD3 PRO 58 16.85 +/- 0.58 0.000% * 0.0743% (0.07 10.00 0.02 0.02) = 0.000% QB PHE 55 - HD2 PRO 68 20.24 +/- 0.58 0.000% * 0.1003% (1.00 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HD2 PRO 68 22.34 +/- 1.34 0.000% * 0.0839% (0.84 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HD2 PRO 68 24.29 +/- 1.47 0.000% * 0.0768% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 2841 (3.75, 3.33, 50.60 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 5.12, residual support = 36.2: O T HD2 PRO 68 - HD3 PRO 68 1.75 +/- 0.00 99.995% * 99.4504% (0.92 10.00 5.12 36.25) = 100.000% kept HA ALA 61 - HD3 PRO 68 10.78 +/- 0.71 0.002% * 0.0823% (0.76 1.00 0.02 0.02) = 0.000% T HD3 PRO 58 - HD3 PRO 93 10.64 +/- 0.43 0.002% * 0.0268% (0.02 10.00 0.02 0.02) = 0.000% T HD3 PRO 58 - HD3 PRO 68 16.85 +/- 0.58 0.000% * 0.1458% (0.14 10.00 0.02 0.02) = 0.000% HA LYS+ 38 - HD3 PRO 68 14.65 +/- 1.81 0.000% * 0.0166% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 61 - HD3 PRO 93 15.99 +/- 0.36 0.000% * 0.0151% (0.14 1.00 0.02 0.02) = 0.000% T HD2 PRO 68 - HD3 PRO 93 25.00 +/- 0.72 0.000% * 0.1826% (0.17 10.00 0.02 0.02) = 0.000% HA VAL 24 - HD3 PRO 68 23.33 +/- 0.58 0.000% * 0.0653% (0.61 1.00 0.02 0.02) = 0.000% HA VAL 24 - HD3 PRO 93 18.85 +/- 0.75 0.000% * 0.0120% (0.11 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HD3 PRO 93 28.03 +/- 0.46 0.000% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.00 A, kept. Peak 2844 (5.01, 3.33, 50.60 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 4.99, residual support = 18.2: O HA LEU 67 - HD3 PRO 68 2.23 +/- 0.17 99.985% * 99.1514% (0.53 4.99 18.15) = 100.000% kept HA ASP- 76 - HD3 PRO 93 9.99 +/- 0.61 0.015% * 0.1203% (0.16 0.02 0.02) = 0.000% HA ASP- 76 - HD3 PRO 68 22.26 +/- 0.36 0.000% * 0.6553% (0.87 0.02 0.02) = 0.000% HA LEU 67 - HD3 PRO 93 23.30 +/- 0.56 0.000% * 0.0730% (0.10 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 2845 (5.01, 3.75, 50.60 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 4.52, residual support = 18.2: O HA LEU 67 - HD2 PRO 68 2.24 +/- 0.07 99.997% * 99.1886% (0.53 4.52 18.15) = 100.000% kept HA ASP- 76 - HD3 PRO 58 13.43 +/- 0.49 0.002% * 0.0546% (0.07 0.02 0.02) = 0.000% HA ASP- 76 - HD2 PRO 68 22.45 +/- 0.65 0.000% * 0.7237% (0.87 0.02 0.02) = 0.000% HA LEU 67 - HD3 PRO 58 16.12 +/- 0.48 0.001% * 0.0331% (0.04 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 2846 (7.70, 2.90, 37.49 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 3.63, residual support = 59.8: O HD21 ASN 69 - HB2 ASN 69 2.67 +/- 0.43 99.934% * 97.7641% (0.65 3.63 59.85) = 100.000% kept HN GLN 17 - HB2 ASN 69 9.97 +/- 0.71 0.064% * 0.6951% (0.84 0.02 0.02) = 0.000% HN ALA 61 - HB2 ASN 69 17.03 +/- 0.71 0.002% * 0.2569% (0.31 0.02 0.02) = 0.000% HN TRP 87 - HB2 ASN 69 31.44 +/- 0.81 0.000% * 0.5717% (0.69 0.02 0.02) = 0.000% HE3 TRP 87 - HB2 ASN 69 31.61 +/- 1.28 0.000% * 0.5048% (0.61 0.02 0.02) = 0.000% HN ALA 91 - HB2 ASN 69 30.54 +/- 0.80 0.000% * 0.2075% (0.25 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 2847 (8.82, 2.90, 37.49 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 5.47, residual support = 59.8: O HN ASN 69 - HB2 ASN 69 3.33 +/- 0.45 99.957% * 99.7863% (0.97 5.47 59.85) = 100.000% kept HN GLY 101 - HB2 ASN 69 13.21 +/- 1.11 0.040% * 0.0583% (0.15 0.02 0.02) = 0.000% HN ASN 28 - HB2 ASN 69 19.99 +/- 0.99 0.003% * 0.1554% (0.41 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.02 A, kept. Peak 2848 (7.69, 2.81, 37.49 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.6, residual support = 59.8: O HD21 ASN 69 - HB3 ASN 69 3.30 +/- 0.50 99.801% * 98.7940% (0.99 3.60 59.85) = 99.999% kept HN GLN 17 - HB3 ASN 69 9.88 +/- 0.72 0.198% * 0.5433% (0.98 0.02 0.02) = 0.001% HN TRP 87 - HB3 ASN 69 31.95 +/- 0.96 0.000% * 0.5530% (1.00 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 ASN 69 32.19 +/- 1.54 0.000% * 0.1097% (0.20 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2849 (8.82, 2.81, 37.49 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 4.96, residual support = 59.8: O HN ASN 69 - HB3 ASN 69 3.21 +/- 0.35 99.977% * 99.7643% (0.97 4.96 59.85) = 100.000% kept HN GLY 101 - HB3 ASN 69 13.92 +/- 0.89 0.021% * 0.0643% (0.15 0.02 0.02) = 0.000% HN ASN 28 - HB3 ASN 69 20.56 +/- 0.72 0.002% * 0.1714% (0.41 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 2850 (7.71, 4.68, 53.57 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 3.07, residual support = 59.8: HD21 ASN 69 - HA ASN 69 3.72 +/- 0.15 98.372% * 89.7851% (0.20 3.07 59.85) = 99.981% kept HN GLN 17 - HA ASN 69 7.62 +/- 0.65 1.602% * 1.0079% (0.34 0.02 0.02) = 0.018% HN ALA 61 - HA ASN 69 15.61 +/- 0.35 0.019% * 2.3660% (0.80 0.02 0.02) = 0.001% HN TRP 27 - HA ASN 69 18.98 +/- 0.57 0.006% * 1.1090% (0.38 0.02 0.02) = 0.000% HE3 TRP 87 - HA ASN 69 30.91 +/- 1.32 0.000% * 2.9286% (0.99 0.02 0.02) = 0.000% HN ALA 91 - HA ASN 69 29.40 +/- 0.77 0.000% * 2.1456% (0.73 0.02 0.02) = 0.000% HN TRP 87 - HA ASN 69 30.42 +/- 0.75 0.000% * 0.6578% (0.22 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.11 A, kept. Peak 2851 (6.35, 4.68, 53.57 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 0.02, residual support = 0.02: HZ3 TRP 27 - HA ASN 69 17.53 +/- 1.04 100.000% *100.0000% (0.90 0.02 0.02) = 100.000% kept Distance limit 3.46 A violated in 20 structures by 14.06 A, eliminated. Peak unassigned. Peak 2852 (1.31, 4.01, 61.79 ppm): 21 chemical-shift based assignments, quality = 0.353, support = 0.0199, residual support = 0.0199: HG2 LYS+ 38 - HA VAL 70 9.52 +/- 2.62 15.650% * 4.6421% (0.53 1.00 0.02 0.02) = 24.770% kept QG2 THR 77 - HA SER 48 6.39 +/- 0.55 36.311% * 1.9923% (0.23 1.00 0.02 0.02) = 24.666% kept T QB ALA 88 - HB2 SER 82 10.24 +/- 0.27 1.839% * 37.0886% (0.42 10.00 0.02 0.02) = 23.253% kept QG2 THR 23 - HB2 SER 82 6.65 +/- 1.42 35.222% * 0.9519% (0.11 1.00 0.02 0.02) = 11.432% kept HG2 LYS+ 99 - HA VAL 70 8.32 +/- 0.55 7.381% * 3.6274% (0.41 1.00 0.02 0.02) = 9.128% kept T QB ALA 88 - HA SER 48 12.63 +/- 1.05 0.609% * 17.4364% (0.20 10.00 0.02 0.02) = 3.618% kept QG2 THR 77 - HB2 SER 82 10.39 +/- 0.66 1.780% * 4.2379% (0.48 1.00 0.02 0.02) = 2.572% kept HB2 LEU 31 - HA VAL 70 12.69 +/- 0.36 0.502% * 1.3614% (0.15 1.00 0.02 0.02) = 0.233% QG2 THR 77 - HA VAL 70 18.33 +/- 0.23 0.055% * 8.7452% (0.99 1.00 0.02 0.02) = 0.163% QG2 THR 23 - HA SER 48 13.34 +/- 0.74 0.401% * 0.4475% (0.05 1.00 0.02 0.02) = 0.061% QG2 THR 23 - HA VAL 70 18.45 +/- 0.39 0.054% * 1.9644% (0.22 1.00 0.02 0.02) = 0.036% HB2 LEU 31 - HB2 SER 82 16.47 +/- 0.58 0.111% * 0.6597% (0.07 1.00 0.02 0.02) = 0.025% QB ALA 88 - HA VAL 70 25.47 +/- 0.62 0.008% * 7.6536% (0.87 1.00 0.02 0.02) = 0.020% HG2 LYS+ 111 - HA VAL 70 23.32 +/- 0.56 0.012% * 1.7461% (0.20 1.00 0.02 0.02) = 0.007% HG2 LYS+ 111 - HA SER 48 20.09 +/- 0.91 0.032% * 0.3978% (0.05 1.00 0.02 0.02) = 0.004% HG2 LYS+ 38 - HB2 SER 82 27.55 +/- 0.93 0.005% * 2.2495% (0.25 1.00 0.02 0.02) = 0.004% HG2 LYS+ 99 - HB2 SER 82 28.73 +/- 1.01 0.004% * 1.7578% (0.20 1.00 0.02 0.02) = 0.002% HG2 LYS+ 111 - HB2 SER 82 27.10 +/- 0.96 0.005% * 0.8462% (0.10 1.00 0.02 0.02) = 0.002% HB2 LEU 31 - HA SER 48 23.18 +/- 0.44 0.014% * 0.3102% (0.04 1.00 0.02 0.02) = 0.001% HG2 LYS+ 99 - HA SER 48 29.67 +/- 0.67 0.003% * 0.8264% (0.09 1.00 0.02 0.02) = 0.001% HG2 LYS+ 38 - HA SER 48 31.23 +/- 2.04 0.002% * 1.0576% (0.12 1.00 0.02 0.02) = 0.001% Distance limit 3.37 A violated in 20 structures by 1.79 A, eliminated. Peak unassigned. Peak 2853 (8.14, 4.01, 61.79 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 4.89, residual support = 30.6: O HN LEU 71 - HA VAL 70 2.29 +/- 0.03 99.986% * 99.0149% (0.87 4.89 30.65) = 100.000% kept HN THR 26 - HB2 SER 82 10.62 +/- 0.96 0.012% * 0.0564% (0.12 0.02 0.02) = 0.000% HN THR 26 - HA VAL 70 18.59 +/- 0.42 0.000% * 0.1164% (0.25 0.02 0.02) = 0.000% HN GLU- 114 - HA VAL 70 21.56 +/- 0.39 0.000% * 0.2272% (0.49 0.02 0.02) = 0.000% HN GLN 116 - HA VAL 70 19.24 +/- 0.36 0.000% * 0.0632% (0.14 0.02 0.02) = 0.000% HN LEU 71 - HB2 SER 82 23.82 +/- 0.58 0.000% * 0.1962% (0.42 0.02 0.02) = 0.000% HN THR 26 - HA SER 48 18.85 +/- 0.79 0.000% * 0.0265% (0.06 0.02 0.02) = 0.000% HN GLU- 114 - HA SER 48 21.28 +/- 1.05 0.000% * 0.0518% (0.11 0.02 0.02) = 0.000% HN LEU 71 - HA SER 48 23.57 +/- 0.49 0.000% * 0.0923% (0.20 0.02 0.02) = 0.000% HN GLN 116 - HA SER 48 21.15 +/- 1.10 0.000% * 0.0144% (0.03 0.02 0.02) = 0.000% HN GLU- 114 - HB2 SER 82 29.41 +/- 0.82 0.000% * 0.1101% (0.24 0.02 0.02) = 0.000% HN GLN 116 - HB2 SER 82 30.07 +/- 0.76 0.000% * 0.0306% (0.07 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 2854 (6.71, 2.20, 34.17 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 3.3, residual support = 35.5: T HZ PHE 72 - HB VAL 70 3.20 +/- 0.87 64.553% * 95.0250% (1.00 10.00 3.30 35.53) = 97.384% kept QD PHE 72 - HB VAL 70 3.72 +/- 0.60 34.518% * 4.7733% (0.31 1.00 3.25 35.53) = 2.616% kept T HZ PHE 72 - QG GLN 17 9.63 +/- 0.54 0.077% * 0.1765% (0.19 10.00 0.02 0.02) = 0.000% QD PHE 72 - QG GLN 17 6.75 +/- 0.53 0.835% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% QE PHE 45 - HB VAL 70 13.89 +/- 0.38 0.010% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% QE PHE 45 - QG GLN 17 14.91 +/- 0.64 0.007% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.02 A, kept. Peak 2855 (7.00, 2.20, 34.17 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 3.3, residual support = 35.5: QE PHE 72 - HB VAL 70 1.98 +/- 0.40 99.918% * 98.5989% (0.73 3.30 35.53) = 100.000% kept QE PHE 72 - QG GLN 17 7.84 +/- 0.49 0.065% * 0.1111% (0.13 0.02 0.02) = 0.000% QD PHE 95 - HB VAL 70 11.41 +/- 0.49 0.013% * 0.3090% (0.38 0.02 0.02) = 0.000% QD PHE 95 - QG GLN 17 13.24 +/- 0.50 0.004% * 0.0574% (0.07 0.02 0.02) = 0.000% HN ALA 47 - HB VAL 70 20.52 +/- 0.51 0.000% * 0.7789% (0.95 0.02 0.02) = 0.000% HN ALA 47 - QG GLN 17 17.08 +/- 0.85 0.001% * 0.1447% (0.18 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.02 A, kept. Peak 2856 (7.99, 2.20, 34.17 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 4.31, residual support = 81.5: O HN VAL 70 - HB VAL 70 2.52 +/- 0.19 99.892% * 99.6927% (0.76 4.31 81.55) = 100.000% kept HN VAL 70 - QG GLN 17 8.49 +/- 1.04 0.107% * 0.0859% (0.14 0.02 0.02) = 0.000% HN GLU- 79 - HB VAL 70 22.02 +/- 0.56 0.000% * 0.1867% (0.31 0.02 0.02) = 0.000% HN GLU- 79 - QG GLN 17 16.98 +/- 0.77 0.001% * 0.0347% (0.06 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 2857 (8.01, 0.86, 24.07 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 4.84, residual support = 81.5: HN VAL 70 - QG1 VAL 70 2.64 +/- 0.41 99.995% * 98.2809% (0.28 4.84 81.55) = 100.000% kept HN THR 94 - QG1 VAL 70 15.22 +/- 0.65 0.004% * 0.5486% (0.38 0.02 0.02) = 0.000% HN GLU- 79 - QG1 VAL 70 19.74 +/- 0.76 0.001% * 1.1705% (0.80 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2859 (8.93, 0.19, 63.87 ppm): 3 chemical-shift based assignments, quality = 0.518, support = 1.26, residual support = 1.21: HN VAL 42 - QG2 VAL 70 3.37 +/- 0.28 95.909% * 57.2738% (0.52 1.27 1.24) = 97.685% kept HN LEU 73 - QG2 VAL 70 6.03 +/- 0.41 3.115% * 41.3788% (0.52 0.92 0.02) = 2.292% kept HN ILE 19 - QG2 VAL 70 7.39 +/- 0.57 0.977% * 1.3473% (0.77 0.02 0.02) = 0.023% Distance limit 3.69 A violated in 0 structures by 0.02 A, kept. Peak 2860 (1.46, 0.19, 63.87 ppm): 11 chemical-shift based assignments, quality = 0.654, support = 4.01, residual support = 32.9: T HG LEU 40 - QG2 VAL 70 2.60 +/- 0.74 45.938% * 69.5263% (0.80 10.00 4.02 32.92) = 69.212% kept T HB3 LEU 40 - QG2 VAL 70 2.52 +/- 0.73 49.591% * 28.6467% (0.33 10.00 3.99 32.92) = 30.785% kept HB3 LEU 67 - QG2 VAL 70 3.44 +/- 0.38 3.696% * 0.0194% (0.22 1.00 0.02 0.41) = 0.002% HG LEU 67 - QG2 VAL 70 4.77 +/- 0.69 0.677% * 0.0691% (0.79 1.00 0.02 0.41) = 0.001% T HG LEU 73 - QG2 VAL 70 6.55 +/- 0.38 0.064% * 0.4508% (0.52 10.00 0.02 0.02) = 0.001% T HB3 LEU 115 - QG2 VAL 70 12.11 +/- 0.48 0.002% * 0.6953% (0.80 10.00 0.02 0.02) = 0.000% QG LYS+ 66 - QG2 VAL 70 8.14 +/- 0.30 0.017% * 0.0312% (0.36 1.00 0.02 0.02) = 0.000% T HG LEU 115 - QG2 VAL 70 13.65 +/- 0.83 0.001% * 0.4508% (0.52 10.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QG2 VAL 70 11.10 +/- 0.92 0.003% * 0.0533% (0.61 1.00 0.02 0.02) = 0.000% QB ALA 120 - QG2 VAL 70 10.53 +/- 0.32 0.004% * 0.0451% (0.52 1.00 0.02 0.02) = 0.000% QB ALA 61 - QG2 VAL 70 9.29 +/- 0.31 0.008% * 0.0122% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 2861 (6.70, 0.19, 63.87 ppm): 3 chemical-shift based assignments, quality = 0.576, support = 3.21, residual support = 35.5: T HZ PHE 72 - QG2 VAL 70 3.01 +/- 0.47 56.063% * 46.7974% (0.52 10.00 4.44 35.53) = 52.926% kept T QD PHE 72 - QG2 VAL 70 3.14 +/- 0.49 43.897% * 53.1587% (0.64 10.00 1.84 35.53) = 47.074% kept QE PHE 45 - QG2 VAL 70 10.23 +/- 0.35 0.040% * 0.0439% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.03 A, kept. Peak 2862 (6.99, 0.19, 63.87 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.44, residual support = 35.5: QE PHE 72 - QG2 VAL 70 2.44 +/- 0.49 99.992% * 99.6110% (0.80 4.44 35.53) = 100.000% kept HD22 ASN 28 - QG2 VAL 70 13.18 +/- 0.50 0.006% * 0.1530% (0.27 0.02 0.02) = 0.000% HN ALA 47 - QG2 VAL 70 16.51 +/- 0.44 0.002% * 0.2360% (0.42 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2863 (8.16, 0.19, 63.87 ppm): 5 chemical-shift based assignments, quality = 0.757, support = 6.16, residual support = 30.6: HN LEU 71 - QG2 VAL 70 2.18 +/- 0.30 99.977% * 99.3566% (0.76 6.16 30.65) = 100.000% kept HN PHE 60 - QG2 VAL 70 10.11 +/- 0.37 0.013% * 0.0462% (0.11 0.02 0.02) = 0.000% HN THR 118 - QG2 VAL 70 11.72 +/- 0.51 0.006% * 0.0949% (0.22 0.02 0.02) = 0.000% HN GLN 116 - QG2 VAL 70 13.77 +/- 0.35 0.002% * 0.1795% (0.42 0.02 0.02) = 0.000% HN GLU- 114 - QG2 VAL 70 15.55 +/- 0.33 0.001% * 0.3228% (0.76 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.01 A, kept. Peak 2864 (6.70, 0.86, 24.07 ppm): 3 chemical-shift based assignments, quality = 0.653, support = 2.01, residual support = 35.5: T HZ PHE 72 - QG1 VAL 70 3.64 +/- 0.64 75.483% * 87.8383% (0.65 10.00 2.00 35.53) = 95.734% kept QD PHE 72 - QG1 VAL 70 4.66 +/- 0.69 24.458% * 12.0794% (0.80 1.00 2.22 35.53) = 4.266% kept QE PHE 45 - QG1 VAL 70 12.27 +/- 0.65 0.059% * 0.0824% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.08 A, kept. Peak 2865 (4.88, 1.80, 44.15 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 0.75, residual support = 2.75: HA VAL 41 - HB2 LEU 71 3.51 +/- 0.24 99.952% * 95.8609% (0.92 0.75 2.75) = 99.999% kept HA HIS 122 - HB2 LEU 71 14.07 +/- 0.56 0.026% * 2.6725% (0.97 0.02 0.02) = 0.001% HA PHE 45 - HB2 LEU 71 14.69 +/- 0.44 0.020% * 1.0393% (0.38 0.02 0.02) = 0.000% HA MET 92 - HB2 LEU 71 22.69 +/- 0.37 0.001% * 0.4273% (0.15 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.09 A, kept. Peak 2866 (8.16, 1.80, 44.15 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 5.72, residual support = 127.7: O HN LEU 71 - HB2 LEU 71 2.52 +/- 0.27 99.996% * 99.3076% (0.95 5.72 127.67) = 100.000% kept HN PHE 60 - HB2 LEU 71 15.00 +/- 0.41 0.003% * 0.0497% (0.14 0.02 0.02) = 0.000% HN GLU- 114 - HB2 LEU 71 22.69 +/- 0.34 0.000% * 0.3474% (0.95 0.02 0.02) = 0.000% HN GLN 116 - HB2 LEU 71 20.87 +/- 0.31 0.000% * 0.1932% (0.53 0.02 0.02) = 0.000% HN THR 118 - HB2 LEU 71 18.68 +/- 0.46 0.001% * 0.1021% (0.28 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2867 (8.16, 1.20, 44.15 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 5.38, residual support = 127.7: O HN LEU 71 - HB3 LEU 71 3.07 +/- 0.58 99.983% * 99.2645% (0.95 5.38 127.67) = 100.000% kept HN PHE 60 - HB3 LEU 71 15.07 +/- 0.59 0.013% * 0.0528% (0.14 0.02 0.02) = 0.000% HN GLU- 114 - HB3 LEU 71 23.16 +/- 0.45 0.001% * 0.3690% (0.95 0.02 0.02) = 0.000% HN GLN 116 - HB3 LEU 71 21.24 +/- 0.36 0.001% * 0.2052% (0.53 0.02 0.02) = 0.000% HN THR 118 - HB3 LEU 71 19.22 +/- 0.51 0.003% * 0.1085% (0.28 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 2870 (1.81, 1.24, 27.63 ppm): 20 chemical-shift based assignments, quality = 0.965, support = 4.15, residual support = 127.7: O HB2 LEU 71 - HG LEU 71 2.47 +/- 0.09 98.541% * 97.0428% (0.97 4.15 127.67) = 99.998% kept HB VAL 41 - HG LEU 71 6.82 +/- 1.03 0.388% * 0.2360% (0.49 0.02 2.75) = 0.001% HB2 LEU 71 - HG13 ILE 19 6.69 +/- 0.90 0.346% * 0.0671% (0.14 0.02 0.02) = 0.000% HB3 GLN 17 - HG13 ILE 19 6.52 +/- 1.18 0.628% * 0.0338% (0.07 0.02 0.02) = 0.000% HB3 GLN 17 - HG LEU 71 10.19 +/- 1.41 0.031% * 0.2360% (0.49 0.02 0.02) = 0.000% QB LYS+ 65 - HG LEU 71 13.04 +/- 0.80 0.005% * 0.4753% (0.98 0.02 0.02) = 0.000% QB LYS+ 66 - HG LEU 71 12.68 +/- 0.78 0.006% * 0.3331% (0.69 0.02 0.02) = 0.000% QB LYS+ 102 - HG LEU 71 14.43 +/- 0.70 0.003% * 0.4849% (1.00 0.02 0.02) = 0.000% HB VAL 41 - HG13 ILE 19 10.06 +/- 1.55 0.034% * 0.0338% (0.07 0.02 0.02) = 0.000% QB LYS+ 65 - HG13 ILE 19 11.95 +/- 0.65 0.008% * 0.0681% (0.14 0.02 0.02) = 0.000% HG12 ILE 103 - HG LEU 71 14.85 +/- 0.48 0.002% * 0.1654% (0.34 0.02 0.02) = 0.000% QB LYS+ 66 - HG13 ILE 19 13.38 +/- 0.56 0.004% * 0.0477% (0.10 0.02 0.02) = 0.000% HG2 PRO 93 - HG LEU 71 22.88 +/- 1.11 0.000% * 0.4476% (0.92 0.02 0.02) = 0.000% HG LEU 123 - HG LEU 71 18.20 +/- 1.00 0.001% * 0.0748% (0.15 0.02 0.02) = 0.000% QB LYS+ 102 - HG13 ILE 19 18.33 +/- 1.01 0.001% * 0.0695% (0.14 0.02 0.02) = 0.000% HG12 ILE 103 - HG13 ILE 19 17.79 +/- 1.08 0.001% * 0.0237% (0.05 0.02 0.02) = 0.000% HG2 PRO 93 - HG13 ILE 19 21.31 +/- 1.18 0.000% * 0.0642% (0.13 0.02 0.02) = 0.000% HB3 PRO 52 - HG LEU 71 25.13 +/- 1.17 0.000% * 0.0748% (0.15 0.02 0.02) = 0.000% HG LEU 123 - HG13 ILE 19 19.63 +/- 0.74 0.000% * 0.0107% (0.02 0.02 0.02) = 0.000% HB3 PRO 52 - HG13 ILE 19 22.98 +/- 0.95 0.000% * 0.0107% (0.02 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 2873 (8.14, 0.96, 23.45 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.85, residual support = 127.7: HN LEU 71 - QD2 LEU 71 3.69 +/- 0.17 99.898% * 99.6579% (0.87 5.85 127.67) = 100.000% kept HN THR 26 - QD2 LEU 71 12.02 +/- 0.60 0.091% * 0.0979% (0.25 0.02 0.02) = 0.000% HN GLU- 114 - QD2 LEU 71 20.40 +/- 0.35 0.004% * 0.1911% (0.49 0.02 0.02) = 0.000% HN GLN 116 - QD2 LEU 71 18.47 +/- 0.37 0.007% * 0.0531% (0.14 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.04 A, kept. Peak 2874 (9.37, 0.96, 23.45 ppm): 2 chemical-shift based assignments, quality = 0.726, support = 5.26, residual support = 19.0: HN PHE 72 - QD2 LEU 71 3.17 +/- 0.12 99.979% * 99.5641% (0.73 5.26 18.98) = 100.000% kept HN LEU 104 - QD2 LEU 71 13.10 +/- 0.25 0.021% * 0.4359% (0.84 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.03 A, kept. Peak 2875 (8.96, 5.27, 56.60 ppm): 4 chemical-shift based assignments, quality = 0.612, support = 4.59, residual support = 27.9: O HN LEU 73 - HA PHE 72 2.31 +/- 0.04 60.259% * 79.8867% (0.61 5.12 31.39) = 86.237% kept HN VAL 42 - HA PHE 72 2.50 +/- 0.19 38.931% * 19.7332% (0.61 1.27 5.83) = 13.762% kept HN ILE 19 - HA PHE 72 4.75 +/- 0.22 0.809% * 0.0682% (0.13 0.02 0.02) = 0.001% HN LYS+ 106 - HA PHE 72 13.75 +/- 0.29 0.001% * 0.3119% (0.61 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 2876 (9.35, 5.27, 56.60 ppm): 2 chemical-shift based assignments, quality = 0.705, support = 5.11, residual support = 82.8: O HN PHE 72 - HA PHE 72 2.93 +/- 0.01 99.972% * 99.9162% (0.71 5.11 82.75) = 100.000% kept HN LEU 104 - HA PHE 72 11.49 +/- 0.21 0.028% * 0.0838% (0.15 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 2877 (1.43, 5.27, 56.60 ppm): 12 chemical-shift based assignments, quality = 0.372, support = 2.51, residual support = 31.4: HG LEU 73 - HA PHE 72 3.72 +/- 0.17 94.268% * 89.0591% (0.37 2.51 31.39) = 99.922% kept HG12 ILE 19 - HA PHE 72 7.15 +/- 0.52 2.106% * 1.4055% (0.74 0.02 0.02) = 0.035% HB3 LEU 67 - HA PHE 72 7.45 +/- 0.69 1.791% * 1.2633% (0.66 0.02 35.56) = 0.027% QB ALA 61 - HA PHE 72 9.67 +/- 0.54 0.327% * 1.4055% (0.74 0.02 0.02) = 0.005% HB3 LYS+ 74 - HA PHE 72 8.44 +/- 0.27 0.741% * 0.5987% (0.31 0.02 0.02) = 0.005% QB LEU 98 - HA PHE 72 8.94 +/- 0.37 0.525% * 0.2882% (0.15 0.02 0.02) = 0.002% QG LYS+ 66 - HA PHE 72 11.37 +/- 0.51 0.122% * 1.0004% (0.52 0.02 0.19) = 0.001% QB ALA 110 - HA PHE 72 14.70 +/- 0.54 0.027% * 1.4435% (0.76 0.02 0.02) = 0.000% HG LEU 80 - HA PHE 72 15.30 +/- 0.92 0.022% * 1.4531% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA PHE 72 15.83 +/- 2.13 0.032% * 0.6529% (0.34 0.02 0.02) = 0.000% HB2 LEU 80 - HA PHE 72 14.99 +/- 0.46 0.023% * 0.8833% (0.46 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA PHE 72 15.92 +/- 0.99 0.017% * 0.5466% (0.29 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 1 structures by 0.36 A, kept. Peak 2878 (0.78, 2.83, 40.30 ppm): 6 chemical-shift based assignments, quality = 0.803, support = 0.0198, residual support = 30.7: QD2 LEU 73 - HB2 PHE 72 4.13 +/- 0.14 92.218% * 25.5964% (0.82 0.02 31.39) = 97.773% kept QG1 VAL 43 - HB2 PHE 72 6.62 +/- 0.43 5.885% * 5.1678% (0.17 0.02 0.02) = 1.260% kept QG1 VAL 41 - HB2 PHE 72 8.27 +/- 0.30 1.449% * 8.9075% (0.28 0.02 0.02) = 0.535% HG LEU 31 - HB2 PHE 72 11.26 +/- 0.60 0.241% * 23.4194% (0.75 0.02 0.02) = 0.233% QD1 ILE 56 - HB2 PHE 72 11.80 +/- 0.55 0.178% * 25.2013% (0.81 0.02 0.02) = 0.185% HG3 LYS+ 121 - HB2 PHE 72 15.99 +/- 0.77 0.029% * 11.7075% (0.37 0.02 0.02) = 0.014% Distance limit 3.56 A violated in 7 structures by 0.52 A, kept. Peak 2879 (0.40, 2.83, 40.30 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 2.58, residual support = 41.2: T QB ALA 64 - HB2 PHE 72 2.98 +/- 0.31 99.991% * 99.9825% (0.84 10.00 2.58 41.18) = 100.000% kept QB ALA 47 - HB2 PHE 72 14.56 +/- 0.78 0.009% * 0.0175% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2880 (0.77, 2.28, 40.30 ppm): 7 chemical-shift based assignments, quality = 0.643, support = 4.62, residual support = 26.4: QD2 LEU 73 - HB3 PHE 72 4.63 +/- 0.34 18.284% * 93.1388% (0.72 5.61 31.39) = 79.489% kept QG2 VAL 18 - HB3 PHE 72 3.50 +/- 0.51 78.449% * 5.5910% (0.33 0.75 6.99) = 20.473% kept QG1 VAL 43 - HB3 PHE 72 6.57 +/- 0.85 2.415% * 0.2409% (0.53 0.02 0.02) = 0.027% QG1 VAL 41 - HB3 PHE 72 8.28 +/- 0.26 0.516% * 0.3181% (0.69 0.02 0.02) = 0.008% HG LEU 31 - HB3 PHE 72 11.35 +/- 0.59 0.085% * 0.3758% (0.82 0.02 0.02) = 0.001% QG2 THR 46 - HB3 PHE 72 9.75 +/- 0.73 0.184% * 0.1105% (0.24 0.02 0.02) = 0.001% QD1 ILE 56 - HB3 PHE 72 11.67 +/- 0.82 0.066% * 0.2249% (0.49 0.02 0.02) = 0.001% Distance limit 3.43 A violated in 0 structures by 0.14 A, kept. Peak 2881 (0.41, 2.28, 40.30 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 2.79, residual support = 41.2: T QB ALA 64 - HB3 PHE 72 3.03 +/- 0.58 99.958% * 99.9693% (0.63 10.00 2.79 41.18) = 100.000% kept QD1 LEU 115 - HB3 PHE 72 12.19 +/- 0.68 0.042% * 0.0307% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.05 A, kept. Peak 2882 (4.02, 2.83, 40.30 ppm): 9 chemical-shift based assignments, quality = 0.473, support = 1.5, residual support = 6.99: T HA VAL 18 - HB2 PHE 72 2.66 +/- 0.66 99.351% * 98.8643% (0.47 10.00 1.50 6.99) = 99.999% kept HA VAL 70 - HB2 PHE 72 7.76 +/- 0.48 0.260% * 0.2282% (0.82 1.00 0.02 35.53) = 0.001% HA1 GLY 16 - HB2 PHE 72 7.70 +/- 0.83 0.348% * 0.0647% (0.23 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB2 PHE 72 13.61 +/- 0.60 0.011% * 0.1779% (0.64 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB2 PHE 72 15.23 +/- 0.72 0.008% * 0.2282% (0.82 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HB2 PHE 72 13.22 +/- 0.64 0.012% * 0.1412% (0.51 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HB2 PHE 72 14.94 +/- 0.40 0.006% * 0.1412% (0.51 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 PHE 72 17.62 +/- 0.90 0.003% * 0.0408% (0.15 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 PHE 72 21.07 +/- 0.74 0.001% * 0.1133% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.01 A, kept. Peak 2883 (4.03, 2.28, 40.30 ppm): 8 chemical-shift based assignments, quality = 0.152, support = 2.48, residual support = 6.99: HA VAL 18 - HB3 PHE 72 2.82 +/- 0.63 98.849% * 72.8108% (0.15 1.00 2.48 6.99) = 99.961% kept HA1 GLY 16 - HB3 PHE 72 7.74 +/- 1.43 0.764% * 2.4314% (0.63 1.00 0.02 0.02) = 0.026% HA VAL 70 - HB3 PHE 72 7.82 +/- 0.44 0.343% * 2.0309% (0.53 1.00 0.02 35.53) = 0.010% T HA LYS+ 33 - HB3 PHE 72 13.79 +/- 0.58 0.012% * 10.3346% (0.27 10.00 0.02 0.02) = 0.002% HB2 SER 37 - HB3 PHE 72 13.33 +/- 0.65 0.015% * 3.2820% (0.85 1.00 0.02 0.02) = 0.001% T HA GLU- 29 - HB3 PHE 72 15.11 +/- 0.36 0.007% * 6.6263% (0.17 10.00 0.02 0.02) = 0.001% HA GLN 116 - HB3 PHE 72 15.08 +/- 0.58 0.009% * 2.0309% (0.53 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB3 PHE 72 21.08 +/- 0.71 0.001% * 0.4531% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.01 A, kept. Peak 2884 (6.69, 2.28, 40.30 ppm): 3 chemical-shift based assignments, quality = 0.866, support = 4.55, residual support = 82.8: O T QD PHE 72 - HB3 PHE 72 2.42 +/- 0.15 99.448% * 99.0530% (0.87 10.00 4.55 82.75) = 100.000% kept T QE PHE 45 - HB3 PHE 72 10.20 +/- 0.77 0.019% * 0.9164% (0.80 10.00 0.02 0.02) = 0.000% HZ PHE 72 - HB3 PHE 72 5.84 +/- 0.00 0.534% * 0.0306% (0.27 1.00 0.02 82.75) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2885 (6.69, 2.83, 40.30 ppm): 3 chemical-shift based assignments, quality = 0.833, support = 3.64, residual support = 82.8: O T QD PHE 72 - HB2 PHE 72 2.46 +/- 0.16 99.386% * 99.8767% (0.83 10.00 3.64 82.75) = 100.000% kept HZ PHE 72 - HB2 PHE 72 5.84 +/- 0.00 0.595% * 0.0309% (0.26 1.00 0.02 82.75) = 0.000% QE PHE 45 - HB2 PHE 72 10.31 +/- 0.85 0.019% * 0.0924% (0.77 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 2886 (9.37, 2.83, 40.30 ppm): 2 chemical-shift based assignments, quality = 0.79, support = 4.32, residual support = 82.8: O HN PHE 72 - HB2 PHE 72 2.91 +/- 0.61 99.978% * 99.7238% (0.79 4.32 82.75) = 100.000% kept HN LEU 104 - HB2 PHE 72 13.49 +/- 0.53 0.022% * 0.2762% (0.47 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.05 A, kept. Peak 2887 (2.03, 5.57, 52.40 ppm): 12 chemical-shift based assignments, quality = 0.832, support = 0.0197, residual support = 4.5: HB2 GLN 30 - HA LEU 73 6.39 +/- 0.37 54.262% * 10.7462% (0.80 0.02 4.99) = 53.914% kept HG3 GLN 30 - HA LEU 73 7.17 +/- 0.70 29.423% * 13.3017% (0.99 0.02 4.99) = 36.186% kept HB2 GLN 17 - HA LEU 73 8.41 +/- 0.53 10.873% * 6.5324% (0.49 0.02 0.02) = 6.567% kept QB GLU- 15 - HA LEU 73 10.35 +/- 0.65 3.357% * 6.5324% (0.49 0.02 0.02) = 2.028% kept HB3 PRO 68 - HA LEU 73 14.53 +/- 1.39 0.428% * 11.6413% (0.87 0.02 0.02) = 0.461% HB3 GLU- 25 - HA LEU 73 13.73 +/- 0.46 0.584% * 4.1422% (0.31 0.02 0.02) = 0.224% HB3 GLU- 100 - HA LEU 73 17.65 +/- 0.82 0.131% * 11.6413% (0.87 0.02 0.02) = 0.141% HB2 PRO 93 - HA LEU 73 14.35 +/- 1.11 0.493% * 2.9879% (0.22 0.02 0.02) = 0.136% HB VAL 108 - HA LEU 73 16.67 +/- 0.81 0.189% * 7.5980% (0.57 0.02 0.02) = 0.133% HB ILE 119 - HA LEU 73 17.61 +/- 0.51 0.126% * 10.7462% (0.80 0.02 0.02) = 0.125% HB2 ARG+ 54 - HA LEU 73 18.87 +/- 0.65 0.083% * 6.5324% (0.49 0.02 0.02) = 0.050% HB2 LYS+ 111 - HA LEU 73 20.80 +/- 0.84 0.049% * 7.5980% (0.57 0.02 0.02) = 0.034% Distance limit 3.62 A violated in 20 structures by 2.15 A, eliminated. Peak unassigned. Peak 2888 (8.49, 5.57, 52.40 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 5.59, residual support = 41.1: O HN LYS+ 74 - HA LEU 73 2.35 +/- 0.10 99.978% * 98.7687% (0.69 5.59 41.13) = 100.000% kept HN THR 46 - HA LEU 73 9.76 +/- 0.22 0.020% * 0.1429% (0.28 0.02 0.02) = 0.000% HN MET 11 - HA LEU 73 21.52 +/- 2.67 0.000% * 0.4961% (0.97 0.02 0.02) = 0.000% HN LYS+ 112 - HA LEU 73 20.83 +/- 0.48 0.000% * 0.5129% (1.00 0.02 0.02) = 0.000% HN MET 92 - HA LEU 73 16.74 +/- 1.51 0.001% * 0.0793% (0.15 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 2889 (8.96, 5.57, 52.40 ppm): 4 chemical-shift based assignments, quality = 0.745, support = 5.97, residual support = 147.9: O HN LEU 73 - HA LEU 73 2.93 +/- 0.01 40.908% * 93.0183% (0.80 6.36 162.03) = 91.016% kept HN ILE 19 - HA LEU 73 2.74 +/- 0.50 58.703% * 6.3968% (0.18 2.00 4.23) = 8.982% kept HN VAL 42 - HA LEU 73 6.49 +/- 0.26 0.388% * 0.2925% (0.80 0.02 2.71) = 0.003% HN LYS+ 106 - HA LEU 73 16.68 +/- 0.27 0.001% * 0.2925% (0.80 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 2890 (8.97, 1.70, 46.21 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 6.16, residual support = 162.0: O HN LEU 73 - HB2 LEU 73 3.09 +/- 0.43 98.356% * 98.8257% (0.38 6.16 162.03) = 99.995% kept HN VAL 42 - HB2 LEU 73 6.14 +/- 0.74 1.637% * 0.3210% (0.38 0.02 2.71) = 0.005% HN LYS+ 106 - HB2 LEU 73 15.43 +/- 0.77 0.007% * 0.8533% (1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2891 (4.68, 1.70, 46.21 ppm): 3 chemical-shift based assignments, quality = 0.8, support = 2.0, residual support = 8.35: HA VAL 43 - HB2 LEU 73 3.60 +/- 0.72 98.875% * 87.9404% (0.80 1.00 2.00 8.37) = 99.862% kept T HA HIS 22 - HB2 LEU 73 9.17 +/- 0.90 1.090% * 10.9830% (1.00 10.00 0.02 0.02) = 0.138% HA ASN 69 - HB2 LEU 73 14.39 +/- 0.41 0.035% * 1.0766% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 3 structures by 0.24 A, kept. Peak 2892 (8.50, 1.38, 46.21 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 5.41, residual support = 41.1: HN LYS+ 74 - HB3 LEU 73 3.18 +/- 0.23 99.977% * 97.4844% (0.25 5.41 41.13) = 100.000% kept HN ASP- 78 - HB3 LEU 73 13.19 +/- 0.70 0.020% * 0.5939% (0.41 0.02 0.02) = 0.000% HN LYS+ 112 - HB3 LEU 73 21.74 +/- 0.57 0.001% * 1.1039% (0.76 0.02 0.02) = 0.000% HN MET 11 - HB3 LEU 73 22.10 +/- 2.90 0.001% * 0.8178% (0.57 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 2893 (8.96, 1.44, 27.31 ppm): 20 chemical-shift based assignments, quality = 0.767, support = 5.52, residual support = 157.2: HN LEU 73 - HG LEU 73 2.96 +/- 0.15 57.442% * 66.1651% (0.80 5.64 162.03) = 92.889% kept HN ILE 19 - HG12 ILE 19 3.33 +/- 0.29 30.563% * 5.1395% (0.06 6.13 171.42) = 3.839% kept HN VAL 42 - HG LEU 73 4.52 +/- 0.25 4.771% * 22.8114% (0.80 1.94 2.71) = 2.660% kept HN VAL 42 - HG LEU 40 5.22 +/- 1.22 4.832% * 5.1581% (0.15 2.36 1.41) = 0.609% HN ILE 19 - HG LEU 73 5.34 +/- 0.47 1.894% * 0.0513% (0.18 0.02 4.23) = 0.002% HN LEU 73 - HG12 ILE 19 7.31 +/- 0.43 0.260% * 0.0766% (0.26 0.02 4.23) = 0.000% HN VAL 42 - HG12 ILE 19 9.28 +/- 0.64 0.064% * 0.0766% (0.26 0.02 0.02) = 0.000% HN LEU 73 - HG LEU 40 9.04 +/- 1.11 0.090% * 0.0438% (0.15 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 40 11.01 +/- 0.37 0.022% * 0.0438% (0.15 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 73 15.23 +/- 0.52 0.003% * 0.2347% (0.80 0.02 0.02) = 0.000% HN LEU 73 - HG LEU 80 13.19 +/- 0.94 0.008% * 0.0286% (0.10 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 40 11.70 +/- 1.03 0.017% * 0.0096% (0.03 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 115 11.19 +/- 0.35 0.020% * 0.0065% (0.02 0.02 0.02) = 0.000% HN VAL 42 - HG LEU 80 16.31 +/- 0.87 0.002% * 0.0286% (0.10 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 80 13.91 +/- 1.15 0.006% * 0.0062% (0.02 0.02 0.02) = 0.000% HN LYS+ 106 - HG12 ILE 19 20.77 +/- 0.47 0.000% * 0.0766% (0.26 0.02 0.02) = 0.000% HN LEU 73 - HG LEU 115 16.00 +/- 0.96 0.003% * 0.0065% (0.02 0.02 0.02) = 0.000% HN VAL 42 - HG LEU 115 16.05 +/- 0.95 0.003% * 0.0065% (0.02 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 80 22.29 +/- 1.16 0.000% * 0.0286% (0.10 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 115 18.26 +/- 1.20 0.001% * 0.0014% (0.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 2894 (8.13, 1.44, 27.31 ppm): 10 chemical-shift based assignments, quality = 0.243, support = 0.02, residual support = 0.02: HN LEU 71 - HG LEU 73 6.84 +/- 0.37 18.826% * 15.0226% (0.28 0.02 0.02) = 45.899% kept HN LEU 71 - HG LEU 40 5.57 +/- 0.84 62.815% * 2.8008% (0.05 0.02 0.02) = 28.551% kept HN THR 26 - HG LEU 73 10.72 +/- 0.29 1.354% * 45.1304% (0.84 0.02 0.02) = 9.917% kept HN THR 26 - HG LEU 80 7.56 +/- 0.35 10.844% * 5.4916% (0.10 0.02 0.02) = 9.665% kept HN LEU 71 - HG12 ILE 19 8.62 +/- 0.69 5.352% * 4.9061% (0.09 0.02 0.02) = 4.261% kept HN THR 26 - HG12 ILE 19 11.98 +/- 0.32 0.690% * 14.7389% (0.27 0.02 0.02) = 1.651% kept HN THR 26 - HG LEU 40 19.81 +/- 1.09 0.030% * 8.4139% (0.16 0.02 0.02) = 0.040% HN LEU 71 - HG LEU 80 19.17 +/- 0.80 0.041% * 1.8280% (0.03 0.02 0.02) = 0.012% HN LEU 71 - HG LEU 115 19.07 +/- 0.97 0.043% * 0.4165% (0.01 0.02 0.02) = 0.003% HN THR 26 - HG LEU 115 27.60 +/- 0.89 0.004% * 1.2512% (0.02 0.02 0.02) = 0.001% Distance limit 3.82 A violated in 19 structures by 1.26 A, eliminated. Peak unassigned. Peak 2895 (8.97, 0.78, 24.39 ppm): 6 chemical-shift based assignments, quality = 0.375, support = 7.6, residual support = 162.0: HN LEU 73 - QD2 LEU 73 2.54 +/- 0.69 93.355% * 98.6378% (0.38 7.60 162.03) = 99.981% kept HN VAL 42 - QD2 LEU 73 4.14 +/- 0.70 5.970% * 0.2596% (0.38 0.02 2.71) = 0.017% HN LYS+ 106 - HG3 LYS+ 121 6.76 +/- 0.51 0.655% * 0.2354% (0.34 0.02 0.02) = 0.002% HN LYS+ 106 - QD2 LEU 73 13.06 +/- 1.53 0.006% * 0.6902% (1.00 0.02 0.02) = 0.000% HN VAL 42 - HG3 LYS+ 121 13.51 +/- 0.78 0.010% * 0.0885% (0.13 0.02 0.02) = 0.000% HN LEU 73 - HG3 LYS+ 121 16.21 +/- 0.71 0.003% * 0.0885% (0.13 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 2897 (8.50, 0.78, 24.39 ppm): 8 chemical-shift based assignments, quality = 0.249, support = 5.78, residual support = 41.1: HN LYS+ 74 - QD2 LEU 73 3.74 +/- 0.30 99.845% * 96.7517% (0.25 5.78 41.13) = 99.999% kept HN ASP- 78 - QD2 LEU 73 12.32 +/- 0.90 0.092% * 0.5517% (0.41 0.02 0.02) = 0.001% HN MET 11 - QD2 LEU 73 17.87 +/- 3.16 0.019% * 0.7598% (0.57 0.02 0.02) = 0.000% HN LYS+ 112 - QD2 LEU 73 17.78 +/- 1.49 0.012% * 1.0256% (0.76 0.02 0.02) = 0.000% HN LYS+ 112 - HG3 LYS+ 121 15.02 +/- 0.47 0.027% * 0.3497% (0.26 0.02 0.02) = 0.000% HN LYS+ 74 - HG3 LYS+ 121 20.19 +/- 0.68 0.004% * 0.1141% (0.09 0.02 0.02) = 0.000% HN ASP- 78 - HG3 LYS+ 121 26.09 +/- 0.48 0.001% * 0.1881% (0.14 0.02 0.02) = 0.000% HN MET 11 - HG3 LYS+ 121 33.03 +/- 2.65 0.000% * 0.2591% (0.19 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.06 A, kept. Peak 2898 (8.50, 1.48, 36.69 ppm): 4 chemical-shift based assignments, quality = 0.2, support = 5.8, residual support = 177.8: O HN LYS+ 74 - HB2 LYS+ 74 2.79 +/- 0.24 99.965% * 97.6477% (0.20 5.80 177.84) = 100.000% kept HN ASP- 78 - HB2 LYS+ 74 10.83 +/- 0.22 0.033% * 0.5553% (0.33 0.02 0.02) = 0.000% HN LYS+ 112 - HB2 LYS+ 74 18.61 +/- 0.89 0.001% * 1.0323% (0.61 0.02 0.02) = 0.000% HN MET 11 - HB2 LYS+ 74 23.99 +/- 2.53 0.000% * 0.7647% (0.45 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2899 (8.51, 1.41, 36.69 ppm): 4 chemical-shift based assignments, quality = 0.418, support = 0.02, residual support = 27.4: HN VAL 75 - HB3 LYS+ 74 4.16 +/- 0.09 99.296% * 23.3279% (0.41 0.02 27.84) = 98.544% kept HN ASP- 78 - HB3 LYS+ 74 9.55 +/- 0.30 0.691% * 49.2209% (0.87 0.02 0.02) = 1.447% kept HN LYS+ 112 - HB3 LYS+ 74 19.41 +/- 0.69 0.010% * 17.5137% (0.31 0.02 0.02) = 0.007% HN MET 11 - HB3 LYS+ 74 24.47 +/- 2.81 0.004% * 9.9375% (0.18 0.02 0.02) = 0.002% Distance limit 3.57 A violated in 8 structures by 0.58 A, eliminated. Peak unassigned. Peak 2900 (8.52, 1.24, 25.23 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 5.7, residual support = 27.8: HN VAL 75 - HG2 LYS+ 74 2.95 +/- 0.50 99.728% * 99.5092% (0.84 5.70 27.84) = 99.999% kept HN ASP- 78 - HG2 LYS+ 74 8.29 +/- 0.56 0.266% * 0.4097% (0.98 0.02 0.02) = 0.001% HN VAL 75 - HG3 LYS+ 111 17.27 +/- 0.60 0.004% * 0.0373% (0.09 0.02 0.02) = 0.000% HN ASP- 78 - HG3 LYS+ 111 19.51 +/- 0.59 0.002% * 0.0438% (0.10 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2901 (0.45, 3.58, 65.17 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 0.335, residual support = 0.335: QG1 VAL 75 - HA THR 77 3.75 +/- 0.17 99.977% * 95.5857% (0.84 0.34 0.34) = 99.999% kept QD1 LEU 115 - HA THR 77 15.34 +/- 0.49 0.023% * 4.4143% (0.65 0.02 0.02) = 0.001% Distance limit 3.39 A violated in 1 structures by 0.36 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2902 (8.53, 2.78, 41.22 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 3.95, residual support = 35.9: O HN ASP- 78 - HB3 ASP- 78 2.74 +/- 0.38 99.957% * 99.5225% (0.95 3.95 35.90) = 100.000% kept HN VAL 75 - HB3 ASP- 78 10.25 +/- 0.44 0.043% * 0.4775% (0.90 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 2903 (8.53, 2.91, 41.22 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 4.69, residual support = 35.9: O HN ASP- 78 - HB2 ASP- 78 2.45 +/- 0.39 99.975% * 99.5973% (0.95 4.69 35.90) = 100.000% kept HN VAL 75 - HB2 ASP- 78 10.21 +/- 0.38 0.025% * 0.4027% (0.90 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 2904 (2.14, 4.27, 58.55 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.15, residual support = 53.5: O T HB3 GLU- 79 - HA GLU- 79 2.91 +/- 0.22 99.974% * 99.1581% (1.00 10.00 4.15 53.46) = 100.000% kept T HB2 GLN 90 - HA GLU- 79 12.36 +/- 0.85 0.019% * 0.6014% (0.61 10.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLU- 79 17.60 +/- 0.92 0.002% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLU- 79 16.65 +/- 0.90 0.003% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% QB GLU- 36 - HA GLU- 79 23.38 +/- 1.03 0.000% * 0.0983% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA GLU- 79 28.39 +/- 1.13 0.000% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.04 A, kept. Peak 2905 (2.38, 2.14, 31.53 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 3.44, residual support = 53.5: O QG GLU- 79 - HB3 GLU- 79 2.29 +/- 0.12 99.994% * 97.6797% (0.98 3.44 53.46) = 100.000% kept QG GLU- 79 - HB2 GLN 90 12.78 +/- 0.98 0.004% * 0.2113% (0.36 0.02 0.02) = 0.000% QG GLN 32 - HB3 GLU- 79 17.98 +/- 1.45 0.000% * 0.4433% (0.76 0.02 0.02) = 0.000% HB VAL 107 - HB3 GLU- 79 18.20 +/- 0.70 0.000% * 0.1291% (0.22 0.02 0.02) = 0.000% HB3 PHE 97 - HB3 GLU- 79 20.40 +/- 1.02 0.000% * 0.2385% (0.41 0.02 0.02) = 0.000% HB2 GLN 116 - HB3 GLU- 79 25.41 +/- 0.66 0.000% * 0.3284% (0.57 0.02 0.02) = 0.000% HB2 GLU- 100 - HB3 GLU- 79 26.26 +/- 1.38 0.000% * 0.3984% (0.69 0.02 0.02) = 0.000% HB VAL 107 - HB2 GLN 90 18.89 +/- 0.39 0.000% * 0.0480% (0.08 0.02 0.02) = 0.000% QG GLN 32 - HB2 GLN 90 26.10 +/- 1.43 0.000% * 0.1647% (0.28 0.02 0.02) = 0.000% HB2 GLN 116 - HB2 GLN 90 25.00 +/- 0.47 0.000% * 0.1220% (0.21 0.02 0.02) = 0.000% HB3 PHE 97 - HB2 GLN 90 23.93 +/- 0.51 0.000% * 0.0886% (0.15 0.02 0.02) = 0.000% HB2 GLU- 100 - HB2 GLN 90 31.69 +/- 0.76 0.000% * 0.1480% (0.26 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 2906 (2.90, 2.14, 31.53 ppm): 12 chemical-shift based assignments, quality = 0.994, support = 2.37, residual support = 5.98: HB2 ASP- 76 - HB3 GLU- 79 2.69 +/- 0.71 98.222% * 43.5414% (1.00 1.00 2.34 5.84) = 98.225% kept HB2 ASP- 78 - HB3 GLU- 79 6.02 +/- 0.50 1.414% * 54.5981% (0.76 1.00 3.84 13.64) = 1.773% kept HB2 ASP- 78 - HB2 GLN 90 8.46 +/- 1.05 0.302% * 0.1058% (0.28 1.00 0.02 0.02) = 0.001% T HB2 ASN 28 - HB3 GLU- 79 14.12 +/- 1.15 0.016% * 0.6525% (0.18 10.00 0.02 0.02) = 0.000% HB2 ASP- 76 - HB2 GLN 90 11.81 +/- 0.89 0.040% * 0.1381% (0.37 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 GLU- 79 18.09 +/- 1.22 0.003% * 0.0929% (0.25 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HB3 GLU- 79 25.26 +/- 0.62 0.000% * 0.3595% (0.97 1.00 0.02 0.02) = 0.000% T HB2 ASN 28 - HB2 GLN 90 23.18 +/- 0.92 0.000% * 0.2424% (0.07 10.00 0.02 0.02) = 0.000% QE LYS+ 66 - HB3 GLU- 79 23.19 +/- 0.87 0.000% * 0.0737% (0.20 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HB2 GLN 90 33.52 +/- 0.45 0.000% * 0.1336% (0.36 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HB2 GLN 90 27.42 +/- 0.88 0.000% * 0.0345% (0.09 1.00 0.02 0.02) = 0.000% QE LYS+ 66 - HB2 GLN 90 27.26 +/- 0.98 0.000% * 0.0274% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2907 (4.26, 2.14, 31.53 ppm): 20 chemical-shift based assignments, quality = 0.801, support = 4.15, residual support = 53.5: O T HA GLU- 79 - HB3 GLU- 79 2.91 +/- 0.22 96.379% * 98.8585% (0.80 10.00 4.15 53.46) = 99.999% kept HB THR 77 - HB2 GLN 90 5.46 +/- 0.56 2.975% * 0.0142% (0.11 1.00 0.02 0.02) = 0.000% HB THR 77 - HB3 GLU- 79 7.87 +/- 0.57 0.319% * 0.0381% (0.31 1.00 0.02 0.02) = 0.000% T HA GLU- 79 - HB2 GLN 90 12.36 +/- 0.85 0.018% * 0.3673% (0.30 10.00 0.02 0.02) = 0.000% HA SER 85 - HB2 GLN 90 8.41 +/- 0.53 0.200% * 0.0142% (0.11 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLN 90 11.79 +/- 1.61 0.037% * 0.0434% (0.35 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB3 GLU- 79 14.13 +/- 0.79 0.008% * 0.1210% (0.98 1.00 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 79 12.20 +/- 0.85 0.023% * 0.0381% (0.31 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB3 GLU- 79 11.83 +/- 0.84 0.028% * 0.0308% (0.25 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 GLU- 79 16.48 +/- 0.70 0.003% * 0.1168% (0.95 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLN 90 17.11 +/- 0.91 0.003% * 0.0450% (0.36 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLN 90 15.32 +/- 0.43 0.005% * 0.0114% (0.09 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 GLU- 79 21.67 +/- 1.44 0.001% * 0.0508% (0.41 1.00 0.02 0.02) = 0.000% HA THR 39 - HB3 GLU- 79 24.13 +/- 0.86 0.000% * 0.1071% (0.87 1.00 0.02 0.02) = 0.000% HA SER 117 - HB3 GLU- 79 27.19 +/- 0.55 0.000% * 0.0343% (0.28 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLN 90 24.71 +/- 0.72 0.000% * 0.0189% (0.15 1.00 0.02 0.02) = 0.000% HA MET 11 - HB3 GLU- 79 28.78 +/- 2.78 0.000% * 0.0275% (0.22 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 GLN 90 31.49 +/- 0.70 0.000% * 0.0398% (0.32 1.00 0.02 0.02) = 0.000% HA SER 117 - HB2 GLN 90 27.54 +/- 0.38 0.000% * 0.0128% (0.10 1.00 0.02 0.02) = 0.000% HA MET 11 - HB2 GLN 90 40.11 +/- 2.41 0.000% * 0.0102% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 2908 (4.47, 2.14, 31.53 ppm): 12 chemical-shift based assignments, quality = 0.27, support = 3.96, residual support = 92.1: O T HA GLN 90 - HB2 GLN 90 2.57 +/- 0.25 98.426% * 96.0605% (0.27 10.00 3.96 92.15) = 99.998% kept HA ALA 91 - HB2 GLN 90 5.28 +/- 0.23 1.505% * 0.0644% (0.18 1.00 0.02 33.20) = 0.001% T HA GLN 90 - HB3 GLU- 79 10.55 +/- 0.76 0.026% * 2.5853% (0.73 10.00 0.02 0.02) = 0.001% HA ALA 91 - HB3 GLU- 79 12.44 +/- 2.09 0.015% * 0.1733% (0.49 1.00 0.02 0.02) = 0.000% HA TRP 27 - HB3 GLU- 79 10.85 +/- 0.90 0.023% * 0.0990% (0.28 1.00 0.02 0.02) = 0.000% HA ALA 110 - HB3 GLU- 79 17.77 +/- 0.73 0.001% * 0.2974% (0.84 1.00 0.02 0.02) = 0.000% HA ALA 110 - HB2 GLN 90 15.53 +/- 0.46 0.002% * 0.1105% (0.31 1.00 0.02 0.02) = 0.000% HA PHE 55 - HB3 GLU- 79 19.16 +/- 0.86 0.001% * 0.1873% (0.53 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB3 GLU- 79 20.04 +/- 0.81 0.001% * 0.2303% (0.65 1.00 0.02 0.02) = 0.000% HA PHE 55 - HB2 GLN 90 18.61 +/- 1.17 0.001% * 0.0696% (0.20 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB2 GLN 90 19.12 +/- 0.47 0.001% * 0.0856% (0.24 1.00 0.02 0.02) = 0.000% HA TRP 27 - HB2 GLN 90 21.08 +/- 0.86 0.000% * 0.0368% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 2909 (2.90, 2.31, 31.53 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 2.18, residual support = 5.84: HB2 ASP- 76 - HB2 GLU- 79 2.10 +/- 0.26 99.478% * 97.8848% (1.00 2.18 5.84) = 99.996% kept HB2 ASP- 78 - HB2 GLU- 79 5.46 +/- 0.41 0.521% * 0.6874% (0.76 0.02 13.64) = 0.004% HB2 ASN 28 - HB2 GLU- 79 14.97 +/- 1.09 0.001% * 0.1575% (0.18 0.02 0.02) = 0.000% QE LYS+ 33 - HB2 GLU- 79 18.47 +/- 1.45 0.000% * 0.2243% (0.25 0.02 0.02) = 0.000% HB2 ASN 69 - HB2 GLU- 79 25.31 +/- 0.75 0.000% * 0.8680% (0.97 0.02 0.02) = 0.000% QE LYS+ 66 - HB2 GLU- 79 22.78 +/- 0.78 0.000% * 0.1780% (0.20 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2910 (8.07, 2.31, 31.53 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 5.26, residual support = 47.6: HN LEU 80 - HB2 GLU- 79 3.32 +/- 0.48 99.825% * 98.4844% (0.61 5.26 47.63) = 99.999% kept HN SER 85 - HB2 GLU- 79 10.35 +/- 0.58 0.134% * 0.3004% (0.49 0.02 0.02) = 0.000% HN CYS 53 - HB2 GLU- 79 13.37 +/- 0.58 0.033% * 0.2316% (0.38 0.02 0.02) = 0.000% HN GLN 32 - HB2 GLU- 79 18.15 +/- 1.10 0.005% * 0.5354% (0.87 0.02 0.02) = 0.000% HN ALA 34 - HB2 GLU- 79 19.33 +/- 0.96 0.003% * 0.4482% (0.73 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.23 A, kept. Peak 2911 (8.07, 2.14, 31.53 ppm): 10 chemical-shift based assignments, quality = 0.607, support = 5.42, residual support = 47.6: HN LEU 80 - HB3 GLU- 79 2.67 +/- 0.62 99.713% * 97.8593% (0.61 5.42 47.63) = 100.000% kept HN SER 85 - HB3 GLU- 79 9.79 +/- 0.86 0.056% * 0.2900% (0.49 0.02 0.02) = 0.000% HN SER 85 - HB2 GLN 90 9.27 +/- 0.46 0.122% * 0.1077% (0.18 0.02 0.02) = 0.000% HN LEU 80 - HB2 GLN 90 11.01 +/- 0.73 0.058% * 0.1343% (0.23 0.02 0.02) = 0.000% HN CYS 53 - HB2 GLN 90 11.62 +/- 1.13 0.038% * 0.0831% (0.14 0.02 0.02) = 0.000% HN CYS 53 - HB3 GLU- 79 14.16 +/- 0.61 0.010% * 0.2236% (0.38 0.02 0.02) = 0.000% HN GLN 32 - HB3 GLU- 79 17.51 +/- 1.03 0.002% * 0.5168% (0.87 0.02 0.02) = 0.000% HN ALA 34 - HB3 GLU- 79 18.87 +/- 0.88 0.001% * 0.4326% (0.73 0.02 0.02) = 0.000% HN GLN 32 - HB2 GLN 90 26.76 +/- 0.91 0.000% * 0.1920% (0.32 0.02 0.02) = 0.000% HN ALA 34 - HB2 GLN 90 27.87 +/- 0.71 0.000% * 0.1607% (0.27 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.12 A, kept. Peak 2912 (8.61, 2.14, 31.53 ppm): 8 chemical-shift based assignments, quality = 0.225, support = 5.67, residual support = 92.1: O HN GLN 90 - HB2 GLN 90 3.37 +/- 0.70 98.177% * 95.3074% (0.23 5.67 92.15) = 99.995% kept HE1 HIS 22 - HB3 GLU- 79 7.94 +/- 1.29 1.692% * 0.2301% (0.15 0.02 0.02) = 0.004% HN GLN 90 - HB3 GLU- 79 11.96 +/- 0.84 0.079% * 0.9046% (0.61 0.02 0.02) = 0.001% HN GLY 109 - HB2 GLN 90 13.54 +/- 0.54 0.036% * 0.4970% (0.33 0.02 0.02) = 0.000% HN GLY 109 - HB3 GLU- 79 17.14 +/- 0.81 0.009% * 1.3375% (0.90 0.02 0.02) = 0.000% HN ILE 103 - HB3 GLU- 79 23.36 +/- 1.68 0.001% * 1.1942% (0.80 0.02 0.02) = 0.000% HE1 HIS 22 - HB2 GLN 90 19.53 +/- 1.37 0.005% * 0.0855% (0.06 0.02 0.02) = 0.000% HN ILE 103 - HB2 GLN 90 26.07 +/- 0.78 0.001% * 0.4437% (0.30 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.05 A, kept. Peak 2913 (8.07, 2.38, 37.37 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 5.03, residual support = 47.6: HN LEU 80 - QG GLU- 79 3.74 +/- 0.09 99.599% * 98.4144% (0.61 5.03 47.63) = 99.999% kept HN SER 85 - QG GLU- 79 9.78 +/- 0.35 0.316% * 0.3143% (0.49 0.02 0.02) = 0.001% HN GLN 32 - QG GLU- 79 15.31 +/- 1.31 0.024% * 0.5601% (0.87 0.02 0.02) = 0.000% HN CYS 53 - QG GLU- 79 13.78 +/- 0.79 0.047% * 0.2423% (0.38 0.02 0.02) = 0.000% HN ALA 34 - QG GLU- 79 16.58 +/- 1.24 0.014% * 0.4689% (0.73 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.22 A, kept. Peak 2914 (8.06, 4.27, 58.55 ppm): 4 chemical-shift based assignments, quality = 0.278, support = 5.38, residual support = 47.6: O HN LEU 80 - HA GLU- 79 3.63 +/- 0.01 99.694% * 97.1321% (0.28 5.38 47.63) = 99.997% kept HN SER 85 - HA GLU- 79 9.61 +/- 0.31 0.299% * 1.0847% (0.84 0.02 0.02) = 0.003% HN GLN 32 - HA GLU- 79 19.74 +/- 1.07 0.004% * 1.2958% (1.00 0.02 0.02) = 0.000% HN ALA 34 - HA GLU- 79 21.25 +/- 0.99 0.003% * 0.4874% (0.38 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.46 A, kept. Peak 2915 (1.40, 0.59, 24.39 ppm): 15 chemical-shift based assignments, quality = 0.665, support = 3.78, residual support = 73.7: O HB2 LEU 80 - QD2 LEU 80 2.31 +/- 0.33 40.441% * 67.5890% (0.87 1.00 3.66 73.72) = 61.504% kept O HG LEU 80 - QD2 LEU 80 2.12 +/- 0.02 59.483% * 28.7607% (0.34 1.00 3.96 73.72) = 38.494% kept T HB3 LEU 73 - QD2 LEU 80 7.45 +/- 0.91 0.039% * 1.0609% (0.25 10.00 0.02 0.02) = 0.001% HB3 LYS+ 74 - QD2 LEU 80 7.75 +/- 0.64 0.028% * 0.4170% (0.98 1.00 0.02 0.02) = 0.000% QB LEU 98 - QD2 LEU 80 13.05 +/- 0.57 0.001% * 0.4106% (0.97 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD2 LEU 80 11.61 +/- 0.58 0.002% * 0.1907% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD2 LEU 80 13.76 +/- 1.05 0.001% * 0.1597% (0.38 1.00 0.02 0.02) = 0.000% HB VAL 42 - QD2 LEU 80 13.12 +/- 0.70 0.001% * 0.1313% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD2 LEU 80 13.73 +/- 0.59 0.001% * 0.1597% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD2 LEU 80 17.50 +/- 2.34 0.000% * 0.3251% (0.76 1.00 0.02 0.02) = 0.000% QB ALA 61 - QD2 LEU 80 13.69 +/- 0.73 0.001% * 0.0842% (0.20 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD2 LEU 80 21.79 +/- 1.64 0.000% * 0.4106% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD2 LEU 80 18.41 +/- 1.09 0.000% * 0.1313% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD2 LEU 80 19.77 +/- 1.21 0.000% * 0.0947% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD2 LEU 80 21.66 +/- 0.57 0.000% * 0.0745% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 2916 (4.82, 0.59, 24.39 ppm): 5 chemical-shift based assignments, quality = 0.96, support = 3.52, residual support = 22.2: HA THR 23 - QD2 LEU 80 2.45 +/- 0.33 84.322% * 28.1916% (0.99 2.81 7.25) = 76.170% kept HA LEU 80 - QD2 LEU 80 3.53 +/- 0.52 13.400% * 52.4428% (0.87 5.97 73.72) = 22.518% kept HB THR 23 - QD2 LEU 80 4.53 +/- 0.41 2.142% * 19.1128% (0.73 2.60 7.25) = 1.312% kept HA ASP- 78 - QD2 LEU 80 7.43 +/- 0.33 0.135% * 0.1621% (0.80 0.02 3.58) = 0.001% HA ASP- 105 - QD2 LEU 80 18.33 +/- 0.51 0.001% * 0.0907% (0.45 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.01 A, kept. Peak 2917 (7.32, 0.59, 24.39 ppm): 6 chemical-shift based assignments, quality = 0.446, support = 3.04, residual support = 11.3: HN THR 23 - QD2 LEU 80 3.61 +/- 0.28 75.613% * 29.5509% (0.41 2.74 7.25) = 73.911% kept HN LYS+ 81 - QD2 LEU 80 5.35 +/- 0.52 10.479% * 52.1987% (0.38 5.30 32.28) = 18.093% kept HE3 TRP 27 - QD2 LEU 80 5.00 +/- 1.02 13.820% * 17.4894% (0.92 0.72 0.65) = 7.995% kept QE PHE 95 - QD2 LEU 80 11.49 +/- 0.66 0.078% * 0.2351% (0.45 0.02 0.02) = 0.001% QD PHE 55 - QD2 LEU 80 17.53 +/- 0.70 0.006% * 0.4549% (0.87 0.02 0.02) = 0.000% HN LEU 67 - QD2 LEU 80 18.54 +/- 0.69 0.004% * 0.0710% (0.14 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.06 A, kept. Peak 2918 (9.19, 0.59, 24.39 ppm): 2 chemical-shift based assignments, quality = 0.309, support = 3.0, residual support = 9.17: HN VAL 24 - QD2 LEU 80 2.30 +/- 0.32 99.987% * 99.5214% (0.31 3.00 9.17) = 100.000% kept HN VAL 43 - QD2 LEU 80 10.92 +/- 0.47 0.013% * 0.4786% (0.22 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 2919 (7.32, 0.56, 25.66 ppm): 12 chemical-shift based assignments, quality = 0.248, support = 4.07, residual support = 27.0: HN LYS+ 81 - QD1 LEU 80 3.78 +/- 0.35 53.286% * 72.7663% (0.24 4.78 32.28) = 78.720% kept HN THR 23 - QD1 LEU 80 3.92 +/- 0.50 43.892% * 23.8401% (0.27 1.43 7.25) = 21.244% kept HE3 TRP 27 - QD1 LEU 80 6.88 +/- 0.71 1.972% * 0.7484% (0.60 0.02 0.65) = 0.030% HE3 TRP 27 - QD2 LEU 98 7.96 +/- 0.76 0.609% * 0.4290% (0.34 0.02 0.02) = 0.005% QE PHE 95 - QD2 LEU 98 10.22 +/- 0.71 0.125% * 0.2083% (0.17 0.02 0.02) = 0.001% QE PHE 95 - QD1 LEU 80 12.77 +/- 1.22 0.034% * 0.3635% (0.29 0.02 0.02) = 0.000% HN THR 23 - QD2 LEU 98 12.98 +/- 0.65 0.028% * 0.1910% (0.15 0.02 0.02) = 0.000% QD PHE 55 - QD1 LEU 80 18.35 +/- 1.28 0.004% * 0.7032% (0.56 0.02 0.02) = 0.000% HN LEU 67 - QD2 LEU 98 12.56 +/- 1.01 0.037% * 0.0629% (0.05 0.02 0.02) = 0.000% QD PHE 55 - QD2 LEU 98 16.98 +/- 0.84 0.006% * 0.4031% (0.32 0.02 0.02) = 0.000% HN LYS+ 81 - QD2 LEU 98 17.30 +/- 0.67 0.005% * 0.1744% (0.14 0.02 0.02) = 0.000% HN LEU 67 - QD1 LEU 80 19.94 +/- 1.21 0.002% * 0.1097% (0.09 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.07 A, kept. Peak 2920 (7.30, 1.56, 25.02 ppm): 15 chemical-shift based assignments, quality = 0.867, support = 5.69, residual support = 106.5: HN LYS+ 81 - QG LYS+ 81 2.84 +/- 0.39 99.872% * 98.7479% (0.87 5.69 106.47) = 100.000% kept QD PHE 60 - HG2 LYS+ 106 11.25 +/- 1.59 0.055% * 0.0463% (0.12 0.02 0.02) = 0.000% HE3 TRP 27 - QG LYS+ 81 13.04 +/- 0.83 0.013% * 0.1794% (0.45 0.02 0.02) = 0.000% HE3 TRP 27 - HG2 LYS+ 33 11.74 +/- 1.04 0.026% * 0.0859% (0.21 0.02 0.02) = 0.000% QD PHE 60 - QG LYS+ 81 15.70 +/- 0.64 0.004% * 0.2105% (0.53 0.02 0.02) = 0.000% QD PHE 60 - HG2 LYS+ 33 14.69 +/- 1.18 0.008% * 0.1008% (0.25 0.02 0.02) = 0.000% HE3 TRP 27 - HG2 LYS+ 106 14.82 +/- 1.81 0.008% * 0.0395% (0.10 0.02 0.02) = 0.000% QD PHE 55 - QG LYS+ 81 19.16 +/- 0.83 0.001% * 0.1502% (0.38 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 106 15.85 +/- 0.78 0.004% * 0.0330% (0.08 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 33 22.12 +/- 0.90 0.001% * 0.1662% (0.42 0.02 0.02) = 0.000% HN LYS+ 66 - HG2 LYS+ 33 17.51 +/- 1.50 0.003% * 0.0259% (0.06 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 106 23.08 +/- 1.70 0.000% * 0.0764% (0.19 0.02 0.02) = 0.000% HN LYS+ 66 - HG2 LYS+ 106 17.23 +/- 1.05 0.003% * 0.0119% (0.03 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 33 26.01 +/- 1.23 0.000% * 0.0719% (0.18 0.02 0.02) = 0.000% HN LYS+ 66 - QG LYS+ 81 25.12 +/- 0.46 0.000% * 0.0542% (0.14 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 2921 (8.00, 1.56, 25.02 ppm): 9 chemical-shift based assignments, quality = 0.64, support = 0.0198, residual support = 0.0198: HN GLU- 79 - QG LYS+ 81 5.42 +/- 0.34 94.749% * 29.1271% (0.65 0.02 0.02) = 98.892% kept HN VAL 70 - HG2 LYS+ 33 11.11 +/- 1.58 2.266% * 8.8625% (0.20 0.02 0.02) = 0.720% HN THR 94 - HG2 LYS+ 106 10.38 +/- 0.97 2.482% * 2.4703% (0.05 0.02 0.02) = 0.220% HN THR 94 - QG LYS+ 81 14.30 +/- 0.62 0.292% * 11.2272% (0.25 0.02 0.02) = 0.118% HN GLU- 79 - HG2 LYS+ 33 21.09 +/- 1.08 0.032% * 13.9455% (0.31 0.02 0.02) = 0.016% HN VAL 70 - HG2 LYS+ 106 17.55 +/- 1.36 0.101% * 4.0728% (0.09 0.02 0.02) = 0.015% HN GLU- 79 - HG2 LYS+ 106 20.49 +/- 1.63 0.042% * 6.4088% (0.14 0.02 0.02) = 0.010% HN VAL 70 - QG LYS+ 81 25.51 +/- 0.47 0.009% * 18.5105% (0.41 0.02 0.02) = 0.006% HN THR 94 - HG2 LYS+ 33 21.51 +/- 0.92 0.027% * 5.3754% (0.12 0.02 0.02) = 0.005% Distance limit 3.72 A violated in 20 structures by 1.71 A, eliminated. Peak unassigned. Peak 2922 (7.32, 1.87, 32.96 ppm): 12 chemical-shift based assignments, quality = 0.375, support = 5.22, residual support = 106.5: O HN LYS+ 81 - QB LYS+ 81 2.14 +/- 0.14 99.077% * 96.8881% (0.38 5.22 106.47) = 99.999% kept QD PHE 55 - HB3 PRO 52 5.83 +/- 1.13 0.858% * 0.0984% (0.10 0.02 0.33) = 0.001% HN THR 23 - QB LYS+ 81 10.19 +/- 0.49 0.010% * 0.4064% (0.41 0.02 0.02) = 0.000% QE PHE 95 - HB3 PRO 52 8.12 +/- 1.25 0.052% * 0.0508% (0.05 0.02 0.02) = 0.000% HE3 TRP 27 - QB LYS+ 81 12.96 +/- 0.79 0.002% * 0.9126% (0.92 0.02 0.02) = 0.000% QE PHE 95 - QB LYS+ 81 16.39 +/- 0.65 0.001% * 0.4432% (0.45 0.02 0.02) = 0.000% QD PHE 55 - QB LYS+ 81 20.64 +/- 0.74 0.000% * 0.8575% (0.87 0.02 0.02) = 0.000% HE3 TRP 27 - HB3 PRO 52 19.07 +/- 0.81 0.000% * 0.1047% (0.11 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 PRO 52 19.64 +/- 0.67 0.000% * 0.0426% (0.04 0.02 0.02) = 0.000% HN THR 23 - HB3 PRO 52 21.81 +/- 0.83 0.000% * 0.0466% (0.05 0.02 0.02) = 0.000% HN LEU 67 - QB LYS+ 81 26.25 +/- 0.54 0.000% * 0.1338% (0.14 0.02 0.02) = 0.000% HN LEU 67 - HB3 PRO 52 21.27 +/- 1.41 0.000% * 0.0153% (0.02 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 2923 (7.30, 4.10, 60.05 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 5.31, residual support = 106.5: O HN LYS+ 81 - HA LYS+ 81 2.77 +/- 0.04 99.988% * 99.3589% (0.87 5.31 106.47) = 100.000% kept HE3 TRP 27 - HA LYS+ 81 13.17 +/- 1.01 0.010% * 0.1935% (0.45 0.02 0.02) = 0.000% QD PHE 60 - HA LYS+ 81 16.91 +/- 0.54 0.002% * 0.2271% (0.53 0.02 0.02) = 0.000% QD PHE 55 - HA LYS+ 81 21.14 +/- 0.87 0.001% * 0.1620% (0.38 0.02 0.02) = 0.000% HN LYS+ 66 - HA LYS+ 81 27.47 +/- 0.44 0.000% * 0.0584% (0.14 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 2924 (4.83, 1.56, 25.02 ppm): 15 chemical-shift based assignments, quality = 0.616, support = 2.75, residual support = 19.4: HA LEU 80 - QG LYS+ 81 4.79 +/- 0.39 17.562% * 84.9039% (0.38 4.42 32.28) = 60.147% kept HA ASP- 78 - QG LYS+ 81 3.47 +/- 0.49 81.661% * 12.0930% (0.98 0.24 0.02) = 39.836% kept HA THR 23 - QG LYS+ 81 9.01 +/- 0.82 0.452% * 0.7830% (0.76 0.02 0.02) = 0.014% HB THR 23 - QG LYS+ 81 10.81 +/- 1.08 0.181% * 0.2555% (0.25 0.02 0.02) = 0.002% HA PHE 45 - QG LYS+ 81 11.39 +/- 0.40 0.065% * 0.1581% (0.15 0.02 0.02) = 0.000% HA THR 23 - HG2 LYS+ 33 15.57 +/- 0.85 0.011% * 0.3749% (0.37 0.02 0.02) = 0.000% HB THR 23 - HG2 LYS+ 33 14.80 +/- 1.04 0.016% * 0.1223% (0.12 0.02 0.02) = 0.000% HA PHE 45 - HG2 LYS+ 106 13.04 +/- 1.34 0.037% * 0.0348% (0.03 0.02 0.02) = 0.000% HA LEU 80 - HG2 LYS+ 33 19.82 +/- 0.87 0.003% * 0.1841% (0.18 0.02 0.02) = 0.000% HA ASP- 78 - HG2 LYS+ 33 24.07 +/- 0.89 0.001% * 0.4808% (0.47 0.02 0.02) = 0.000% HA ASP- 78 - HG2 LYS+ 106 21.51 +/- 1.43 0.002% * 0.2210% (0.22 0.02 0.02) = 0.000% HA PHE 45 - HG2 LYS+ 33 18.09 +/- 0.92 0.005% * 0.0757% (0.07 0.02 0.02) = 0.000% HA THR 23 - HG2 LYS+ 106 21.50 +/- 1.93 0.002% * 0.1723% (0.17 0.02 0.02) = 0.000% HA LEU 80 - HG2 LYS+ 106 21.67 +/- 1.75 0.002% * 0.0846% (0.08 0.02 0.02) = 0.000% HB THR 23 - HG2 LYS+ 106 23.13 +/- 1.93 0.001% * 0.0562% (0.05 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2925 (9.48, 3.99, 61.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2926 (8.66, 3.85, 61.93 ppm): 3 chemical-shift based assignments, quality = 0.411, support = 3.71, residual support = 34.9: O HN SER 82 - HB3 SER 82 2.48 +/- 0.37 100.000% * 97.4912% (0.41 3.71 34.92) = 100.000% kept HN GLY 16 - HB3 SER 82 25.69 +/- 0.94 0.000% * 1.2544% (0.98 0.02 0.02) = 0.000% HN SER 117 - HB3 SER 82 30.65 +/- 1.01 0.000% * 1.2544% (0.98 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 2927 (6.62, 3.99, 61.93 ppm): 12 chemical-shift based assignments, quality = 0.315, support = 3.76, residual support = 16.7: HN VAL 83 - HB2 SER 82 3.23 +/- 0.27 51.069% * 33.1034% (0.24 4.10 21.23) = 49.095% kept O HN TRP 49 - HA SER 48 3.54 +/- 0.05 28.559% * 52.2773% (0.40 3.85 14.45) = 43.358% kept HN CYS 50 - HA SER 48 3.78 +/- 0.25 20.317% * 12.7898% (0.36 1.05 0.02) = 7.546% kept HE22 GLN 30 - HA VAL 70 11.28 +/- 1.01 0.034% * 0.0767% (0.11 0.02 0.02) = 0.000% HN TRP 49 - HB2 SER 82 16.97 +/- 0.97 0.002% * 0.4948% (0.72 0.02 0.02) = 0.000% HN VAL 83 - HA SER 48 13.66 +/- 0.75 0.010% * 0.0887% (0.13 0.02 0.02) = 0.000% HE22 GLN 30 - HB2 SER 82 15.78 +/- 1.20 0.004% * 0.2209% (0.32 0.02 0.02) = 0.000% HN CYS 50 - HB2 SER 82 18.14 +/- 0.73 0.002% * 0.4448% (0.65 0.02 0.02) = 0.000% HE22 GLN 30 - HA SER 48 18.19 +/- 1.03 0.002% * 0.1213% (0.18 0.02 0.02) = 0.000% HN CYS 50 - HA VAL 70 25.40 +/- 0.52 0.000% * 0.1544% (0.23 0.02 0.02) = 0.000% HN TRP 49 - HA VAL 70 26.78 +/- 0.28 0.000% * 0.1718% (0.25 0.02 0.02) = 0.000% HN VAL 83 - HA VAL 70 24.10 +/- 0.47 0.000% * 0.0561% (0.08 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 2928 (8.66, 3.99, 61.93 ppm): 9 chemical-shift based assignments, quality = 0.389, support = 4.32, residual support = 34.9: O HN SER 82 - HB2 SER 82 2.95 +/- 0.62 98.468% * 95.6001% (0.39 4.32 34.92) = 99.994% kept HN GLY 16 - HA VAL 70 7.17 +/- 1.22 1.508% * 0.3665% (0.32 0.02 0.02) = 0.006% HN SER 82 - HA SER 48 13.30 +/- 0.77 0.020% * 0.2431% (0.21 0.02 0.02) = 0.000% HN SER 117 - HA VAL 70 19.03 +/- 0.45 0.002% * 0.3665% (0.32 0.02 0.02) = 0.000% HN GLY 16 - HA SER 48 23.33 +/- 0.73 0.001% * 0.5796% (0.51 0.02 0.02) = 0.000% HN SER 117 - HA SER 48 23.41 +/- 1.02 0.001% * 0.5796% (0.51 0.02 0.02) = 0.000% HN GLY 16 - HB2 SER 82 26.47 +/- 1.07 0.000% * 1.0555% (0.93 0.02 0.02) = 0.000% HN SER 117 - HB2 SER 82 31.31 +/- 0.86 0.000% * 1.0555% (0.93 0.02 0.02) = 0.000% HN SER 82 - HA VAL 70 25.78 +/- 0.41 0.000% * 0.1537% (0.14 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2929 (7.56, 1.66, 32.03 ppm): 4 chemical-shift based assignments, quality = 0.437, support = 5.33, residual support = 42.1: HN ALA 84 - HB VAL 83 3.07 +/- 0.11 99.995% * 98.8133% (0.44 5.33 42.06) = 100.000% kept HE21 GLN 32 - HB VAL 83 19.58 +/- 1.75 0.002% * 0.6828% (0.80 0.02 0.02) = 0.000% HN LYS+ 111 - HB VAL 83 20.22 +/- 0.90 0.001% * 0.3706% (0.44 0.02 0.02) = 0.000% HN ILE 56 - HB VAL 83 19.08 +/- 0.87 0.002% * 0.1333% (0.16 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.01 A, kept. Peak 2930 (6.60, 1.66, 32.03 ppm): 3 chemical-shift based assignments, quality = 0.651, support = 4.81, residual support = 87.1: O HN VAL 83 - HB VAL 83 2.21 +/- 0.11 99.997% * 99.2741% (0.65 4.81 87.08) = 100.000% kept HN CYS 50 - HB VAL 83 14.45 +/- 0.68 0.001% * 0.5680% (0.90 0.02 0.02) = 0.000% HN TRP 49 - HB VAL 83 13.71 +/- 0.58 0.002% * 0.1579% (0.25 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 2931 (7.61, 3.68, 55.33 ppm): 5 chemical-shift based assignments, quality = 0.952, support = 0.0199, residual support = 0.0199: HZ2 TRP 87 - HA ALA 84 8.15 +/- 0.12 91.699% * 31.7530% (0.96 0.02 0.02) = 93.777% kept HD21 ASN 28 - HA ALA 84 13.66 +/- 0.84 4.405% * 30.7120% (0.93 0.02 0.02) = 4.357% kept QE PHE 60 - HA ALA 84 14.66 +/- 0.86 2.895% * 16.7431% (0.51 0.02 0.02) = 1.561% kept HN ILE 56 - HA ALA 84 18.12 +/- 0.74 0.800% * 8.8482% (0.27 0.02 0.02) = 0.228% HN LEU 63 - HA ALA 84 22.64 +/- 0.39 0.201% * 11.9438% (0.36 0.02 0.02) = 0.077% Distance limit 3.41 A violated in 20 structures by 4.63 A, eliminated. Peak unassigned. Peak 2932 (6.69, 3.68, 55.33 ppm): 3 chemical-shift based assignments, quality = 0.802, support = 0.0199, residual support = 0.0199: QE PHE 45 - HA ALA 84 7.17 +/- 0.23 99.534% * 37.7702% (0.81 0.02 0.02) = 99.520% kept QD PHE 72 - HA ALA 84 18.21 +/- 0.34 0.379% * 43.6396% (0.93 0.02 0.02) = 0.438% HZ PHE 72 - HA ALA 84 23.33 +/- 0.68 0.087% * 18.5902% (0.40 0.02 0.02) = 0.043% Distance limit 3.95 A violated in 20 structures by 3.21 A, eliminated. Peak unassigned. Peak 2933 (1.74, 3.68, 55.33 ppm): 3 chemical-shift based assignments, quality = 0.913, support = 1.42, residual support = 13.9: HB ILE 89 - HA ALA 84 1.78 +/- 0.04 100.000% * 98.5083% (0.91 1.42 13.94) = 100.000% kept QG1 ILE 56 - HA ALA 84 15.49 +/- 0.41 0.000% * 0.6592% (0.43 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA ALA 84 25.70 +/- 0.66 0.000% * 0.8325% (0.55 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2934 (0.10, 3.68, 55.33 ppm): 3 chemical-shift based assignments, quality = 0.753, support = 3.26, residual support = 30.9: QG2 VAL 83 - HA ALA 84 3.42 +/- 0.14 61.855% * 48.3095% (0.66 3.55 42.06) = 60.301% kept QD1 ILE 89 - HA ALA 84 3.71 +/- 0.05 38.130% * 51.5917% (0.89 2.82 13.94) = 39.699% kept QD2 LEU 31 - HA ALA 84 13.79 +/- 0.61 0.015% * 0.0988% (0.24 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 2935 (-0.06, 3.68, 55.33 ppm): 1 chemical-shift based assignment, quality = 0.546, support = 2.85, residual support = 13.9: HG13 ILE 89 - HA ALA 84 2.10 +/- 0.06 100.000% *100.0000% (0.55 2.85 13.94) = 100.000% kept Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2936 (0.10, 1.35, 18.25 ppm): 3 chemical-shift based assignments, quality = 0.749, support = 3.62, residual support = 31.4: QG2 VAL 83 - QB ALA 84 3.99 +/- 0.18 69.761% * 41.0915% (0.66 1.00 3.55 42.06) = 62.082% kept QD1 ILE 89 - QB ALA 84 4.59 +/- 0.04 30.150% * 58.0690% (0.89 1.00 3.74 13.94) = 37.917% kept T QD2 LEU 31 - QB ALA 84 12.16 +/- 0.37 0.088% * 0.8395% (0.24 10.00 0.02 0.02) = 0.002% Distance limit 3.74 A violated in 0 structures by 0.06 A, kept. Peak 2937 (-0.06, 1.35, 18.25 ppm): 1 chemical-shift based assignment, quality = 0.546, support = 3.75, residual support = 13.9: HG13 ILE 89 - QB ALA 84 3.72 +/- 0.07 100.000% *100.0000% (0.55 3.75 13.94) = 100.000% kept Distance limit 3.66 A violated in 0 structures by 0.07 A, kept. Peak 2938 (6.86, 1.35, 18.25 ppm): 3 chemical-shift based assignments, quality = 0.865, support = 0.02, residual support = 0.02: QD PHE 45 - QB ALA 84 6.46 +/- 0.22 99.898% * 73.1356% (0.87 0.02 0.02) = 99.981% kept HD2 HIS 122 - QB ALA 84 21.52 +/- 0.51 0.074% * 14.2817% (0.17 0.02 0.02) = 0.014% HE22 GLN 116 - QB ALA 84 25.32 +/- 0.71 0.028% * 12.5826% (0.15 0.02 0.02) = 0.005% Distance limit 3.87 A violated in 20 structures by 2.58 A, eliminated. Peak unassigned. Peak 2939 (6.64, 1.35, 18.25 ppm): 3 chemical-shift based assignments, quality = 0.61, support = 0.02, residual support = 0.02: HN TRP 49 - QB ALA 84 8.55 +/- 0.39 95.046% * 28.9138% (0.59 0.02 0.02) = 92.440% kept HE22 GLN 30 - QB ALA 84 14.26 +/- 0.90 4.803% * 46.0056% (0.93 0.02 0.02) = 7.433% kept HD22 ASN 69 - QB ALA 84 25.23 +/- 0.74 0.151% * 25.0806% (0.51 0.02 0.02) = 0.127% Distance limit 4.08 A violated in 20 structures by 4.40 A, eliminated. Peak unassigned. Peak 2940 (8.05, 3.96, 63.04 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 3.15, residual support = 18.0: O HN SER 85 - QB SER 85 2.19 +/- 0.06 99.984% * 98.6334% (0.99 3.15 18.04) = 100.000% kept HN SER 85 - QB SER 48 10.74 +/- 0.88 0.008% * 0.1527% (0.24 0.02 0.02) = 0.000% HN THR 94 - QB SER 48 11.55 +/- 0.30 0.005% * 0.0343% (0.05 0.02 0.02) = 0.000% HN THR 94 - QB SER 85 15.33 +/- 0.33 0.001% * 0.1406% (0.22 0.02 0.02) = 0.000% HN GLN 32 - QB SER 85 20.62 +/- 0.65 0.000% * 0.5479% (0.87 0.02 0.02) = 0.000% HN THR 94 - QB SER 117 13.66 +/- 0.63 0.002% * 0.0217% (0.03 0.02 0.02) = 0.000% HN GLN 32 - QB SER 48 22.87 +/- 0.55 0.000% * 0.1336% (0.21 0.02 0.02) = 0.000% HN ALA 34 - QB SER 85 22.85 +/- 0.52 0.000% * 0.1106% (0.18 0.02 0.02) = 0.000% HN GLN 32 - QB SER 117 24.46 +/- 0.83 0.000% * 0.0845% (0.13 0.02 0.02) = 0.000% HN SER 85 - QB SER 117 26.75 +/- 0.65 0.000% * 0.0966% (0.15 0.02 0.02) = 0.000% HN ALA 34 - QB SER 48 23.59 +/- 0.51 0.000% * 0.0270% (0.04 0.02 0.02) = 0.000% HN ALA 34 - QB SER 117 22.25 +/- 0.49 0.000% * 0.0171% (0.03 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 2941 (8.30, 3.96, 63.04 ppm): 18 chemical-shift based assignments, quality = 0.867, support = 3.33, residual support = 13.4: HN ASP- 86 - QB SER 85 3.02 +/- 0.03 99.885% * 97.6192% (0.87 3.33 13.42) = 100.000% kept HN ASP- 86 - QB SER 48 12.53 +/- 0.88 0.021% * 0.1429% (0.21 0.02 0.02) = 0.000% HN GLU- 29 - QB SER 85 17.24 +/- 0.62 0.003% * 0.6620% (0.98 0.02 0.02) = 0.000% HE1 HIS 122 - QB SER 117 10.23 +/- 0.88 0.078% * 0.0141% (0.02 0.02 0.02) = 0.000% HN GLN 30 - QB SER 85 18.48 +/- 0.62 0.002% * 0.5408% (0.80 0.02 0.02) = 0.000% HN GLU- 29 - QB SER 48 19.86 +/- 0.56 0.001% * 0.1614% (0.24 0.02 0.02) = 0.000% HN GLN 30 - QB SER 48 19.88 +/- 0.58 0.001% * 0.1319% (0.20 0.02 0.02) = 0.000% HN VAL 18 - QB SER 48 16.98 +/- 0.88 0.003% * 0.0223% (0.03 0.02 0.02) = 0.000% HN VAL 18 - QB SER 85 22.93 +/- 0.37 0.001% * 0.0914% (0.14 0.02 0.02) = 0.000% HN GLN 30 - QB SER 117 24.32 +/- 0.73 0.000% * 0.0834% (0.12 0.02 0.02) = 0.000% HN VAL 18 - QB SER 117 18.38 +/- 0.56 0.002% * 0.0141% (0.02 0.02 0.02) = 0.000% HN GLU- 29 - QB SER 117 25.90 +/- 0.75 0.000% * 0.1021% (0.15 0.02 0.02) = 0.000% HN GLU- 14 - QB SER 85 28.91 +/- 1.76 0.000% * 0.1504% (0.22 0.02 0.02) = 0.000% HN ASP- 86 - QB SER 117 26.38 +/- 0.85 0.000% * 0.0904% (0.13 0.02 0.02) = 0.000% HE1 HIS 122 - QB SER 85 26.99 +/- 1.40 0.000% * 0.0914% (0.14 0.02 0.02) = 0.000% HN GLU- 14 - QB SER 48 25.44 +/- 1.74 0.000% * 0.0367% (0.05 0.02 0.02) = 0.000% HE1 HIS 122 - QB SER 48 23.13 +/- 0.96 0.001% * 0.0223% (0.03 0.02 0.02) = 0.000% HN GLU- 14 - QB SER 117 26.68 +/- 0.55 0.000% * 0.0232% (0.03 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 2942 (8.67, 3.96, 63.04 ppm): 6 chemical-shift based assignments, quality = 0.124, support = 3.39, residual support = 17.6: O HN SER 117 - QB SER 117 2.19 +/- 0.12 100.000% * 92.1430% (0.12 3.39 17.57) = 100.000% kept HN SER 117 - QB SER 85 28.22 +/- 0.57 0.000% * 3.5196% (0.80 0.02 0.02) = 0.000% HN SER 117 - QB SER 48 22.48 +/- 0.61 0.000% * 0.8582% (0.20 0.02 0.02) = 0.000% HN GLY 16 - QB SER 85 26.93 +/- 0.64 0.000% * 2.4885% (0.57 0.02 0.02) = 0.000% HN GLY 16 - QB SER 117 20.06 +/- 0.57 0.000% * 0.3840% (0.09 0.02 0.02) = 0.000% HN GLY 16 - QB SER 48 22.46 +/- 0.86 0.000% * 0.6068% (0.14 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2943 (8.05, 4.28, 61.37 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.65, residual support = 18.0: O HN SER 85 - HA SER 85 2.80 +/- 0.02 99.996% * 99.3061% (0.99 3.65 18.04) = 100.000% kept HN THR 94 - HA SER 85 15.76 +/- 0.39 0.003% * 0.1221% (0.22 0.02 0.02) = 0.000% HN GLN 32 - HA SER 85 23.93 +/- 0.84 0.000% * 0.4757% (0.87 0.02 0.02) = 0.000% HN ALA 34 - HA SER 85 26.14 +/- 0.68 0.000% * 0.0960% (0.18 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 2944 (8.31, 2.44, 40.49 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 3.56, residual support = 41.7: O HN ASP- 86 - HB3 ASP- 86 2.69 +/- 0.68 99.991% * 98.1294% (0.95 3.56 41.75) = 100.000% kept HN GLN 30 - HB3 ASP- 86 17.66 +/- 1.13 0.003% * 0.5716% (0.98 0.02 0.02) = 0.000% HN GLU- 29 - HB3 ASP- 86 16.32 +/- 1.25 0.005% * 0.3302% (0.57 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 ASP- 86 23.84 +/- 0.99 0.000% * 0.2614% (0.45 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 ASP- 86 26.93 +/- 2.16 0.000% * 0.3068% (0.53 0.02 0.02) = 0.000% HN GLU- 14 - HB3 ASP- 86 30.49 +/- 2.42 0.000% * 0.4006% (0.69 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 2945 (8.32, 2.94, 40.49 ppm): 6 chemical-shift based assignments, quality = 0.487, support = 5.03, residual support = 41.7: O HN ASP- 86 - HB2 ASP- 86 2.64 +/- 0.34 99.996% * 97.1373% (0.49 5.03 41.75) = 100.000% kept HN GLN 30 - HB2 ASP- 86 17.56 +/- 1.38 0.002% * 0.4491% (0.57 0.02 0.02) = 0.000% HN GLU- 29 - HB2 ASP- 86 16.35 +/- 1.52 0.002% * 0.1224% (0.15 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 ASP- 86 23.21 +/- 0.74 0.000% * 0.7323% (0.92 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ASP- 86 26.17 +/- 2.09 0.000% * 0.7656% (0.97 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ASP- 86 30.26 +/- 2.46 0.000% * 0.7933% (1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 2946 (7.73, 2.94, 40.49 ppm): 6 chemical-shift based assignments, quality = 0.428, support = 3.55, residual support = 22.4: HD1 TRP 87 - HB2 ASP- 86 3.39 +/- 0.16 83.609% * 38.8620% (0.38 3.60 22.41) = 77.075% kept HE3 TRP 87 - HB2 ASP- 86 4.64 +/- 0.48 16.301% * 59.2866% (0.61 3.40 22.41) = 22.924% kept HN ALA 91 - HB2 ASP- 86 11.34 +/- 0.41 0.063% * 0.5441% (0.95 0.02 0.02) = 0.001% HN TRP 27 - HB2 ASP- 86 13.66 +/- 1.50 0.026% * 0.5551% (0.97 0.02 0.02) = 0.000% HN ALA 61 - HB2 ASP- 86 23.67 +/- 0.53 0.001% * 0.5158% (0.90 0.02 0.02) = 0.000% HN THR 39 - HB2 ASP- 86 25.85 +/- 1.03 0.000% * 0.2365% (0.41 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.03 A, kept. Peak 2947 (3.83, 2.94, 40.49 ppm): 9 chemical-shift based assignments, quality = 0.223, support = 2.25, residual support = 10.8: T HA VAL 83 - HB2 ASP- 86 2.68 +/- 0.40 99.427% * 98.2344% (0.22 10.00 2.25 10.83) = 99.999% kept HB3 SER 82 - HB2 ASP- 86 6.58 +/- 0.66 0.569% * 0.1814% (0.41 1.00 0.02 0.02) = 0.001% HB2 CYS 53 - HB2 ASP- 86 18.82 +/- 0.96 0.001% * 0.3957% (0.90 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB2 ASP- 86 19.96 +/- 1.61 0.001% * 0.4073% (0.92 1.00 0.02 0.02) = 0.000% HA GLN 30 - HB2 ASP- 86 20.24 +/- 1.32 0.001% * 0.4258% (0.97 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HB2 ASP- 86 24.62 +/- 0.85 0.000% * 0.1227% (0.28 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HB2 ASP- 86 24.99 +/- 1.06 0.000% * 0.0873% (0.20 1.00 0.02 0.02) = 0.000% HB THR 39 - HB2 ASP- 86 26.22 +/- 1.23 0.000% * 0.0681% (0.15 1.00 0.02 0.02) = 0.000% QB SER 13 - HB2 ASP- 86 29.27 +/- 2.40 0.000% * 0.0773% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 2948 (8.32, 4.30, 57.50 ppm): 6 chemical-shift based assignments, quality = 0.487, support = 4.05, residual support = 41.7: O HN ASP- 86 - HA ASP- 86 2.78 +/- 0.01 99.998% * 96.4709% (0.49 4.05 41.75) = 100.000% kept HN GLN 30 - HA ASP- 86 20.01 +/- 1.18 0.001% * 0.5537% (0.57 0.02 0.02) = 0.000% HN GLU- 29 - HA ASP- 86 18.60 +/- 1.29 0.001% * 0.1509% (0.15 0.02 0.02) = 0.000% HN LYS+ 99 - HA ASP- 86 25.99 +/- 0.77 0.000% * 0.9028% (0.92 0.02 0.02) = 0.000% HE1 HIS 122 - HA ASP- 86 29.06 +/- 2.08 0.000% * 0.9438% (0.97 0.02 0.02) = 0.000% HN GLU- 14 - HA ASP- 86 32.82 +/- 2.38 0.000% * 0.9780% (1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 2949 (7.72, 4.34, 57.63 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 3.48, residual support = 69.9: HE3 TRP 87 - HA TRP 87 3.21 +/- 0.03 99.841% * 98.5489% (0.99 3.48 69.86) = 99.999% kept HN ALA 91 - HA TRP 87 9.54 +/- 0.45 0.154% * 0.4957% (0.87 0.02 0.02) = 0.001% HN TRP 27 - HA TRP 87 17.63 +/- 1.57 0.004% * 0.3007% (0.53 0.02 0.02) = 0.000% HN ALA 61 - HA TRP 87 24.65 +/- 0.61 0.000% * 0.5275% (0.92 0.02 0.02) = 0.000% HN GLN 17 - HA TRP 87 28.77 +/- 1.01 0.000% * 0.1272% (0.22 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.21 A, kept. Peak 2950 (7.72, 3.41, 28.05 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 3.19, residual support = 69.9: O HE3 TRP 87 - HB2 TRP 87 2.52 +/- 0.01 99.955% * 98.4181% (0.99 3.19 69.86) = 100.000% kept HN ALA 91 - HB2 TRP 87 9.24 +/- 0.44 0.043% * 0.5404% (0.87 0.02 0.02) = 0.000% HN TRP 27 - HB2 TRP 87 16.86 +/- 1.85 0.001% * 0.3278% (0.53 0.02 0.02) = 0.000% HN ALA 61 - HB2 TRP 87 23.27 +/- 0.66 0.000% * 0.5751% (0.92 0.02 0.02) = 0.000% HN GLN 17 - HB2 TRP 87 27.43 +/- 1.17 0.000% * 0.1387% (0.22 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 2951 (7.72, 2.50, 28.05 ppm): 5 chemical-shift based assignments, quality = 0.989, support = 0.02, residual support = 68.5: O HE3 TRP 87 - HB3 TRP 87 4.06 +/- 0.01 97.816% * 28.0743% (0.99 0.02 69.86) = 98.095% kept HN ALA 91 - HB3 TRP 87 7.77 +/- 0.46 2.146% * 24.5699% (0.87 0.02 0.02) = 1.884% kept HN TRP 27 - HB3 TRP 87 16.06 +/- 1.66 0.032% * 14.9024% (0.53 0.02 0.02) = 0.017% HN ALA 61 - HB3 TRP 87 21.84 +/- 0.64 0.004% * 26.1473% (0.92 0.02 0.02) = 0.004% HN GLN 17 - HB3 TRP 87 26.20 +/- 1.04 0.001% * 6.3061% (0.22 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 20 structures by 0.89 A, eliminated. Peak unassigned. Peak 2952 (0.08, 3.41, 28.05 ppm): 3 chemical-shift based assignments, quality = 0.9, support = 2.06, residual support = 18.7: QD1 ILE 89 - HB2 TRP 87 3.32 +/- 0.09 95.419% * 58.9425% (0.90 2.08 18.89) = 96.810% kept QG2 VAL 83 - HB2 TRP 87 5.59 +/- 0.27 4.564% * 40.5994% (1.00 1.29 14.02) = 3.189% kept QD2 LEU 31 - HB2 TRP 87 14.60 +/- 1.43 0.017% * 0.4581% (0.73 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2953 (0.11, 2.50, 28.05 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 3.67, residual support = 18.9: T QD1 ILE 89 - HB3 TRP 87 1.96 +/- 0.04 99.395% * 99.8495% (0.45 10.00 3.67 18.89) = 100.000% kept QG2 VAL 83 - HB3 TRP 87 4.66 +/- 0.25 0.594% * 0.0496% (0.22 1.00 0.02 14.02) = 0.000% QG2 VAL 75 - HB3 TRP 87 9.61 +/- 1.14 0.010% * 0.0619% (0.28 1.00 0.02 0.02) = 0.000% QG2 VAL 42 - HB3 TRP 87 16.47 +/- 0.64 0.000% * 0.0390% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 2954 (1.25, 2.50, 28.05 ppm): 11 chemical-shift based assignments, quality = 0.223, support = 0.75, residual support = 18.9: HG12 ILE 89 - HB3 TRP 87 2.30 +/- 0.17 99.879% * 54.8868% (0.22 0.75 18.89) = 99.988% kept QB ALA 91 - HB3 TRP 87 8.23 +/- 1.34 0.116% * 5.7027% (0.87 0.02 0.02) = 0.012% HG2 LYS+ 74 - HB3 TRP 87 15.25 +/- 0.75 0.001% * 5.8960% (0.90 0.02 0.02) = 0.000% QG2 ILE 56 - HB3 TRP 87 13.69 +/- 0.81 0.002% * 2.7027% (0.41 0.02 0.02) = 0.000% QG2 THR 39 - HB3 TRP 87 21.95 +/- 1.13 0.000% * 5.7027% (0.87 0.02 0.02) = 0.000% QB ALA 34 - HB3 TRP 87 18.07 +/- 1.14 0.001% * 1.6393% (0.25 0.02 0.02) = 0.000% HG13 ILE 19 - HB3 TRP 87 22.68 +/- 1.16 0.000% * 6.5596% (1.00 0.02 0.02) = 0.000% HG LEU 71 - HB3 TRP 87 23.69 +/- 1.84 0.000% * 5.7027% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB3 TRP 87 18.78 +/- 1.31 0.000% * 1.1513% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB3 TRP 87 25.64 +/- 0.83 0.000% * 6.0688% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB3 TRP 87 27.45 +/- 1.81 0.000% * 3.9875% (0.61 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2955 (7.84, 3.98, 52.68 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 1.63, residual support = 10.5: O HN ALA 88 - HA ALA 88 2.29 +/- 0.01 99.999% * 91.1240% (0.38 1.63 10.55) = 100.000% kept HN PHE 55 - HA ALA 88 20.76 +/- 1.05 0.000% * 2.5803% (0.87 0.02 0.02) = 0.000% HN ARG+ 54 - HA ALA 88 18.91 +/- 1.08 0.000% * 1.3336% (0.45 0.02 0.02) = 0.000% HN LEU 31 - HA ALA 88 22.34 +/- 0.96 0.000% * 2.5803% (0.87 0.02 0.02) = 0.000% HN ASP- 62 - HA ALA 88 26.27 +/- 0.55 0.000% * 2.3819% (0.80 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 2956 (7.84, 1.31, 16.77 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 1.8, residual support = 10.5: O HN ALA 88 - QB ALA 88 2.51 +/- 0.03 99.997% * 91.8798% (0.38 1.80 10.55) = 100.000% kept HN PHE 55 - QB ALA 88 17.70 +/- 1.08 0.001% * 2.3605% (0.87 0.02 0.02) = 0.000% HN ARG+ 54 - QB ALA 88 16.29 +/- 1.10 0.002% * 1.2200% (0.45 0.02 0.02) = 0.000% HN LEU 31 - QB ALA 88 20.03 +/- 1.00 0.000% * 2.3605% (0.87 0.02 0.02) = 0.000% HN ASP- 62 - QB ALA 88 22.75 +/- 0.52 0.000% * 2.1791% (0.80 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 2957 (0.10, 3.87, 59.74 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 5.98, residual support = 208.1: QD1 ILE 89 - HA ILE 89 2.69 +/- 0.18 98.843% * 99.6619% (0.92 5.98 208.14) = 99.997% kept QG2 VAL 83 - HA ILE 89 5.69 +/- 0.23 1.153% * 0.2481% (0.69 0.02 0.02) = 0.003% QD2 LEU 31 - HA ILE 89 15.11 +/- 1.01 0.003% * 0.0901% (0.25 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.01 A, kept. Peak 2958 (8.62, 3.87, 59.74 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 6.12, residual support = 31.6: O HN GLN 90 - HA ILE 89 2.21 +/- 0.02 99.987% * 99.4678% (0.99 6.12 31.64) = 100.000% kept HN SER 82 - HA ILE 89 10.46 +/- 0.15 0.009% * 0.1470% (0.45 0.02 0.02) = 0.000% HN GLY 109 - HA ILE 89 11.91 +/- 0.51 0.004% * 0.0912% (0.28 0.02 0.02) = 0.000% HN ILE 103 - HA ILE 89 21.64 +/- 0.67 0.000% * 0.2940% (0.90 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 2959 (7.92, 3.87, 59.74 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.91, residual support = 208.1: O HN ILE 89 - HA ILE 89 2.82 +/- 0.01 99.996% * 98.8587% (0.76 5.91 208.14) = 100.000% kept HN CYS 21 - HA ILE 89 15.70 +/- 0.80 0.004% * 0.3926% (0.90 0.02 0.02) = 0.000% HN ILE 119 - HA ILE 89 23.35 +/- 0.31 0.000% * 0.4141% (0.95 0.02 0.02) = 0.000% HN SER 37 - HA ILE 89 27.94 +/- 1.11 0.000% * 0.2479% (0.57 0.02 0.02) = 0.000% HN LYS+ 33 - HA ILE 89 24.39 +/- 1.17 0.000% * 0.0866% (0.20 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2960 (7.73, 3.87, 59.74 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 2.44, residual support = 7.82: HN ALA 91 - HA ILE 89 3.85 +/- 0.38 82.840% * 80.8368% (0.95 2.49 7.37) = 96.019% kept HD1 TRP 87 - HA ILE 89 5.10 +/- 0.13 16.129% * 17.1857% (0.38 1.33 18.89) = 3.975% kept HE3 TRP 87 - HA ILE 89 8.14 +/- 0.02 1.013% * 0.4165% (0.61 0.02 18.89) = 0.006% HN TRP 27 - HA ILE 89 17.00 +/- 1.24 0.012% * 0.6628% (0.97 0.02 0.02) = 0.000% HN ALA 61 - HA ILE 89 19.90 +/- 0.65 0.005% * 0.6159% (0.90 0.02 0.02) = 0.000% HN THR 39 - HA ILE 89 27.30 +/- 1.18 0.001% * 0.2823% (0.41 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.11 A, kept. Peak 2961 (0.10, 1.74, 34.76 ppm): 6 chemical-shift based assignments, quality = 0.734, support = 5.28, residual support = 206.7: O T QD1 ILE 89 - HB ILE 89 3.08 +/- 0.05 74.576% * 97.5741% (0.74 10.00 5.31 208.14) = 99.331% kept QG2 VAL 83 - HB ILE 89 3.76 +/- 0.20 23.110% * 2.1130% (0.55 1.00 0.58 0.02) = 0.667% T QD2 LEU 31 - HB VAL 43 5.83 +/- 0.64 1.997% * 0.0576% (0.04 10.00 0.02 0.02) = 0.002% T QD1 ILE 89 - HB VAL 43 9.07 +/- 0.56 0.126% * 0.2131% (0.16 10.00 0.02 0.02) = 0.000% QG2 VAL 83 - HB VAL 43 8.51 +/- 0.58 0.181% * 0.0159% (0.12 1.00 0.02 0.02) = 0.000% QD2 LEU 31 - HB ILE 89 13.62 +/- 0.63 0.010% * 0.0264% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.11 A, kept. Peak 2962 (-0.07, 1.74, 34.76 ppm): 2 chemical-shift based assignments, quality = 0.785, support = 4.97, residual support = 208.1: O T HG13 ILE 89 - HB ILE 89 2.24 +/- 0.01 99.996% * 99.7821% (0.78 10.00 4.97 208.14) = 100.000% kept T HG13 ILE 89 - HB VAL 43 12.07 +/- 0.46 0.004% * 0.2179% (0.17 10.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 2963 (7.92, 1.74, 34.76 ppm): 10 chemical-shift based assignments, quality = 0.612, support = 5.48, residual support = 208.1: O HN ILE 89 - HB ILE 89 2.57 +/- 0.04 99.941% * 98.4285% (0.61 5.48 208.14) = 100.000% kept HN CYS 21 - HB VAL 43 9.63 +/- 0.58 0.039% * 0.0921% (0.16 0.02 0.02) = 0.000% HN CYS 21 - HB ILE 89 13.33 +/- 0.65 0.005% * 0.4216% (0.72 0.02 0.02) = 0.000% HN ILE 119 - HB VAL 43 14.89 +/- 0.30 0.003% * 0.0971% (0.17 0.02 0.02) = 0.000% HN ILE 89 - HB VAL 43 14.63 +/- 0.51 0.003% * 0.0785% (0.13 0.02 0.02) = 0.000% HN SER 37 - HB VAL 43 15.29 +/- 0.39 0.002% * 0.0581% (0.10 0.02 0.02) = 0.000% HN LYS+ 33 - HB VAL 43 13.16 +/- 0.53 0.006% * 0.0203% (0.03 0.02 0.02) = 0.000% HN ILE 119 - HB ILE 89 23.60 +/- 0.47 0.000% * 0.4447% (0.76 0.02 0.02) = 0.000% HN SER 37 - HB ILE 89 26.33 +/- 0.64 0.000% * 0.2661% (0.45 0.02 0.02) = 0.000% HN LYS+ 33 - HB ILE 89 22.42 +/- 0.79 0.000% * 0.0930% (0.16 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 2964 (5.61, 0.63, 17.89 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 0.02, residual support = 0.02: HA LYS+ 106 - QG2 ILE 89 12.39 +/- 0.31 100.000% *100.0000% (0.41 0.02 0.02) = 100.000% kept Distance limit 3.43 A violated in 20 structures by 8.96 A, eliminated. Peak unassigned. Peak 2965 (7.75, 0.63, 17.89 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 1.12, residual support = 18.9: HD1 TRP 87 - QG2 ILE 89 3.97 +/- 0.03 99.847% * 94.6297% (0.95 1.12 18.89) = 99.999% kept HN TRP 27 - QG2 ILE 89 12.25 +/- 1.01 0.133% * 0.6084% (0.34 0.02 0.02) = 0.001% HN LYS+ 102 - QG2 ILE 89 18.71 +/- 0.47 0.009% * 1.4282% (0.80 0.02 0.02) = 0.000% HN GLU- 36 - QG2 ILE 89 20.68 +/- 0.76 0.005% * 1.6872% (0.95 0.02 0.02) = 0.000% HN THR 39 - QG2 ILE 89 20.67 +/- 0.80 0.005% * 1.6465% (0.92 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.49 A, kept. Peak 2966 (8.63, 0.63, 17.89 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 6.43, residual support = 31.6: HN GLN 90 - QG2 ILE 89 3.12 +/- 0.28 99.629% * 99.0870% (0.61 6.43 31.64) = 99.998% kept HN SER 82 - QG2 ILE 89 8.11 +/- 0.23 0.361% * 0.4690% (0.92 0.02 0.02) = 0.002% HN ILE 103 - QG2 ILE 89 16.66 +/- 0.41 0.005% * 0.2089% (0.41 0.02 0.02) = 0.000% HN GLY 16 - QG2 ILE 89 20.08 +/- 0.72 0.002% * 0.1568% (0.31 0.02 0.02) = 0.000% HN SER 117 - QG2 ILE 89 18.23 +/- 0.51 0.003% * 0.0784% (0.15 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2967 (3.06, 0.63, 17.89 ppm): 3 chemical-shift based assignments, quality = 0.964, support = 0.02, residual support = 3.78: T HB2 PHE 45 - QG2 ILE 89 4.79 +/- 0.17 98.643% * 86.3628% (0.97 10.00 0.02 3.79) = 99.914% kept HB2 CYS 21 - QG2 ILE 89 10.58 +/- 1.24 1.137% * 4.7082% (0.53 1.00 0.02 0.02) = 0.063% QE LYS+ 111 - QG2 ILE 89 13.36 +/- 0.56 0.219% * 8.9290% (1.00 1.00 0.02 0.02) = 0.023% Distance limit 3.86 A violated in 19 structures by 0.92 A, eliminated. Peak unassigned. Peak 2968 (2.29, 0.63, 17.89 ppm): 11 chemical-shift based assignments, quality = 0.622, support = 0.0199, residual support = 5.33: HG2 MET 92 - QG2 ILE 89 5.72 +/- 2.58 49.228% * 14.5867% (0.73 0.02 0.02) = 80.669% kept QG GLN 90 - QG2 ILE 89 4.60 +/- 0.55 48.259% * 3.0994% (0.15 0.02 31.64) = 16.804% kept HB2 GLU- 79 - QG2 ILE 89 7.71 +/- 0.87 1.475% * 11.3728% (0.57 0.02 0.02) = 1.884% kept HB2 ASP- 44 - QG2 ILE 89 9.61 +/- 0.46 0.431% * 5.5851% (0.28 0.02 0.02) = 0.271% HG2 PRO 52 - QG2 ILE 89 9.20 +/- 1.31 0.484% * 4.4722% (0.22 0.02 0.02) = 0.243% QG GLU- 114 - QG2 ILE 89 12.74 +/- 0.81 0.066% * 12.9949% (0.65 0.02 0.02) = 0.096% HB3 PHE 72 - QG2 ILE 89 14.20 +/- 0.82 0.042% * 3.9753% (0.20 0.02 0.02) = 0.019% QG GLU- 15 - QG2 ILE 89 19.37 +/- 1.31 0.007% * 7.5392% (0.38 0.02 0.02) = 0.006% HG3 GLU- 36 - QG2 ILE 89 23.26 +/- 0.96 0.002% * 14.5867% (0.73 0.02 0.02) = 0.003% QG GLU- 14 - QG2 ILE 89 20.70 +/- 1.50 0.005% * 5.0089% (0.25 0.02 0.02) = 0.003% QB MET 11 - QG2 ILE 89 26.30 +/- 1.85 0.001% * 16.7787% (0.84 0.02 0.02) = 0.002% Distance limit 3.52 A violated in 5 structures by 0.27 A, kept. Peak 2969 (2.44, 0.63, 17.89 ppm): 8 chemical-shift based assignments, quality = 0.517, support = 0.0364, residual support = 3.57: T HB3 PHE 45 - QG2 ILE 89 3.79 +/- 0.18 97.741% * 21.4361% (0.49 10.00 0.02 3.79) = 94.117% kept HB3 ASP- 86 - QG2 ILE 89 7.36 +/- 0.27 1.983% * 65.8516% (1.00 1.00 0.30 0.12) = 5.865% kept HG3 MET 96 - QG2 ILE 89 11.68 +/- 0.34 0.118% * 1.5022% (0.34 1.00 0.02 0.02) = 0.008% QE LYS+ 112 - QG2 ILE 89 14.01 +/- 0.75 0.041% * 2.1436% (0.49 1.00 0.02 0.02) = 0.004% HB VAL 107 - QG2 ILE 89 12.15 +/- 0.29 0.095% * 0.6795% (0.15 1.00 0.02 0.02) = 0.003% HG2 GLU- 29 - QG2 ILE 89 17.55 +/- 1.06 0.011% * 4.2501% (0.97 1.00 0.02 0.02) = 0.002% HB3 ASP- 62 - QG2 ILE 89 17.57 +/- 0.65 0.011% * 3.3656% (0.76 1.00 0.02 0.02) = 0.002% HG2 GLU- 36 - QG2 ILE 89 22.70 +/- 1.04 0.002% * 0.7713% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.09 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2970 (1.34, 0.63, 17.89 ppm): 12 chemical-shift based assignments, quality = 0.47, support = 2.25, residual support = 13.1: QB ALA 84 - QG2 ILE 89 3.60 +/- 0.05 87.680% * 40.0028% (0.49 2.04 13.94) = 90.590% kept QB ALA 88 - QG2 ILE 89 5.53 +/- 0.04 6.720% * 53.5952% (0.31 4.31 5.54) = 9.302% kept HB3 LEU 80 - QG2 ILE 89 6.45 +/- 1.10 4.682% * 0.7979% (0.99 0.02 0.02) = 0.096% HB3 ASP- 44 - QG2 ILE 89 9.28 +/- 0.38 0.307% * 0.6983% (0.87 0.02 0.02) = 0.006% HB3 PRO 93 - QG2 ILE 89 8.50 +/- 0.21 0.512% * 0.3609% (0.45 0.02 0.02) = 0.005% HG2 LYS+ 111 - QG2 ILE 89 13.75 +/- 0.61 0.030% * 0.7769% (0.97 0.02 0.02) = 0.001% HB2 LEU 31 - QG2 ILE 89 14.95 +/- 0.86 0.018% * 0.7979% (0.99 0.02 0.02) = 0.000% HG LEU 98 - QG2 ILE 89 13.89 +/- 0.81 0.028% * 0.4882% (0.61 0.02 0.02) = 0.000% HB2 LEU 63 - QG2 ILE 89 14.97 +/- 0.31 0.017% * 0.7615% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 99 - QG2 ILE 89 20.80 +/- 0.40 0.002% * 0.6152% (0.76 0.02 0.02) = 0.000% QB ALA 124 - QG2 ILE 89 21.01 +/- 0.60 0.002% * 0.5845% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 38 - QG2 ILE 89 22.38 +/- 0.98 0.002% * 0.5208% (0.65 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.26 A, kept. Peak 2971 (-0.07, 0.63, 17.89 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.4, residual support = 208.1: O T HG13 ILE 89 - QG2 ILE 89 2.79 +/- 0.08 100.000% *100.0000% (0.98 10.00 5.40 208.14) = 100.000% kept Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 2972 (0.10, 0.63, 17.89 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 6.0, residual support = 208.1: T QD1 ILE 89 - QG2 ILE 89 1.74 +/- 0.03 98.557% * 99.2348% (0.92 10.00 6.00 208.14) = 99.989% kept T QG2 VAL 83 - QG2 ILE 89 3.56 +/- 0.16 1.441% * 0.7384% (0.69 10.00 0.02 0.02) = 0.011% QD2 LEU 31 - QG2 ILE 89 10.86 +/- 0.70 0.002% * 0.0268% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 2973 (0.10, 1.22, 26.04 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 5.4, residual support = 208.1: O T QD1 ILE 89 - HG12 ILE 89 2.15 +/- 0.01 97.009% * 99.4549% (0.92 10.00 5.40 208.14) = 99.998% kept QG2 VAL 83 - HG12 ILE 89 3.93 +/- 0.32 2.983% * 0.0740% (0.69 1.00 0.02 0.02) = 0.002% QD2 LEU 31 - HG3 LYS+ 99 10.90 +/- 0.95 0.007% * 0.0109% (0.10 1.00 0.02 0.02) = 0.000% T QD1 ILE 89 - HG3 LYS+ 99 19.78 +/- 0.58 0.000% * 0.4033% (0.37 10.00 0.02 0.02) = 0.000% QD2 LEU 31 - HG12 ILE 89 14.00 +/- 1.01 0.001% * 0.0269% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 83 - HG3 LYS+ 99 19.17 +/- 0.65 0.000% * 0.0300% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2974 (-0.07, 1.22, 26.04 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.1, residual support = 208.1: O T HG13 ILE 89 - HG12 ILE 89 1.75 +/- 0.00 100.000% * 99.5961% (0.98 10.00 5.10 208.14) = 100.000% kept T HG13 ILE 89 - HG3 LYS+ 99 25.07 +/- 0.58 0.000% * 0.4039% (0.40 10.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 2975 (0.08, -0.08, 26.04 ppm): 3 chemical-shift based assignments, quality = 0.9, support = 5.17, residual support = 202.6: O T QD1 ILE 89 - HG13 ILE 89 2.15 +/- 0.01 70.648% * 93.8046% (0.90 10.00 5.27 208.14) = 97.361% kept QG2 VAL 83 - HG13 ILE 89 2.53 +/- 0.22 29.350% * 6.1195% (1.00 1.00 1.17 0.02) = 2.639% kept QD2 LEU 31 - HG13 ILE 89 12.77 +/- 0.87 0.002% * 0.0760% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 2976 (0.64, -0.08, 26.04 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 5.4, residual support = 208.1: O T QG2 ILE 89 - HG13 ILE 89 2.79 +/- 0.08 97.182% * 99.9734% (0.84 10.00 5.40 208.14) = 99.999% kept QG1 VAL 83 - HG13 ILE 89 5.06 +/- 0.26 2.818% * 0.0266% (0.22 1.00 0.02 0.02) = 0.001% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 2977 (1.75, -0.08, 26.04 ppm): 5 chemical-shift based assignments, quality = 0.487, support = 4.97, residual support = 208.1: O T HB ILE 89 - HG13 ILE 89 2.24 +/- 0.01 99.969% * 98.8208% (0.49 10.00 4.97 208.14) = 100.000% kept T HB VAL 43 - HG13 ILE 89 12.07 +/- 0.46 0.004% * 0.9882% (0.49 10.00 0.02 0.02) = 0.000% QD LYS+ 81 - HG13 ILE 89 9.06 +/- 0.75 0.027% * 0.0835% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HG13 ILE 89 23.96 +/- 0.50 0.000% * 0.0762% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG13 ILE 89 23.98 +/- 0.59 0.000% * 0.0313% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 2978 (7.92, -0.08, 26.04 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.43, residual support = 208.1: HN ILE 89 - HG13 ILE 89 2.85 +/- 0.14 99.988% * 98.7601% (0.76 5.43 208.14) = 100.000% kept HN CYS 21 - HG13 ILE 89 13.47 +/- 0.98 0.011% * 0.4266% (0.90 0.02 0.02) = 0.000% HN ILE 119 - HG13 ILE 89 23.80 +/- 0.52 0.000% * 0.4499% (0.95 0.02 0.02) = 0.000% HN SER 37 - HG13 ILE 89 25.27 +/- 0.93 0.000% * 0.2693% (0.57 0.02 0.02) = 0.000% HN LYS+ 33 - HG13 ILE 89 21.40 +/- 1.09 0.001% * 0.0941% (0.20 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2979 (7.92, 1.22, 26.04 ppm): 10 chemical-shift based assignments, quality = 0.764, support = 5.61, residual support = 208.1: HN ILE 89 - HG12 ILE 89 1.91 +/- 0.03 99.994% * 98.1799% (0.76 5.61 208.14) = 100.000% kept HN SER 37 - HG3 LYS+ 99 10.36 +/- 0.83 0.004% * 0.1052% (0.23 0.02 0.02) = 0.000% HN CYS 21 - HG12 ILE 89 15.10 +/- 0.95 0.000% * 0.4107% (0.90 0.02 0.02) = 0.000% HN ILE 119 - HG3 LYS+ 99 14.99 +/- 0.49 0.000% * 0.1757% (0.38 0.02 0.02) = 0.000% HN LYS+ 33 - HG3 LYS+ 99 13.62 +/- 0.87 0.001% * 0.0368% (0.08 0.02 0.02) = 0.000% HN CYS 21 - HG3 LYS+ 99 19.30 +/- 0.89 0.000% * 0.1666% (0.36 0.02 0.02) = 0.000% HN ILE 119 - HG12 ILE 89 24.32 +/- 0.53 0.000% * 0.4332% (0.95 0.02 0.02) = 0.000% HN SER 37 - HG12 ILE 89 26.66 +/- 1.11 0.000% * 0.2593% (0.57 0.02 0.02) = 0.000% HN LYS+ 33 - HG12 ILE 89 22.92 +/- 1.24 0.000% * 0.0906% (0.20 0.02 0.02) = 0.000% HN ILE 89 - HG3 LYS+ 99 27.68 +/- 0.60 0.000% * 0.1419% (0.31 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2980 (-0.07, 0.09, 50.60 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.27, residual support = 208.1: O T HG13 ILE 89 - QD1 ILE 89 2.15 +/- 0.01 100.000% *100.0000% (0.98 10.00 5.27 208.14) = 100.000% kept Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 2981 (0.64, 0.09, 50.60 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 6.0, residual support = 208.1: T QG2 ILE 89 - QD1 ILE 89 1.74 +/- 0.03 99.829% * 99.7342% (0.84 10.00 6.00 208.14) = 100.000% kept T QG1 VAL 83 - QD1 ILE 89 5.12 +/- 0.29 0.171% * 0.2658% (0.22 10.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 2982 (1.22, 0.09, 50.60 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 5.4, residual support = 208.1: O T HG12 ILE 89 - QD1 ILE 89 2.15 +/- 0.01 99.988% * 99.2664% (1.00 10.00 5.40 208.14) = 100.000% kept HG2 LYS+ 74 - QD1 ILE 89 10.35 +/- 0.66 0.009% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QD1 ILE 89 14.18 +/- 0.98 0.001% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD1 ILE 89 19.78 +/- 0.58 0.000% * 0.4460% (0.45 10.00 0.02 0.02) = 0.000% HG LEU 71 - QD1 ILE 89 17.88 +/- 1.46 0.000% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - QD1 ILE 89 17.01 +/- 1.18 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD1 ILE 89 16.86 +/- 0.92 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD1 ILE 89 18.29 +/- 0.95 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 2983 (1.75, 0.09, 50.60 ppm): 5 chemical-shift based assignments, quality = 0.487, support = 5.31, residual support = 208.1: O T HB ILE 89 - QD1 ILE 89 3.08 +/- 0.05 99.676% * 98.8208% (0.49 10.00 5.31 208.14) = 99.998% kept T HB VAL 43 - QD1 ILE 89 9.07 +/- 0.56 0.169% * 0.9882% (0.49 10.00 0.02 0.02) = 0.002% QD LYS+ 81 - QD1 ILE 89 9.26 +/- 0.63 0.151% * 0.0835% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QD1 ILE 89 18.72 +/- 0.46 0.002% * 0.0762% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 ILE 89 18.74 +/- 0.53 0.002% * 0.0313% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2984 (1.95, 0.09, 50.60 ppm): 6 chemical-shift based assignments, quality = 0.518, support = 0.0197, residual support = 0.0197: T HB3 MET 96 - QD1 ILE 89 8.96 +/- 0.36 90.026% * 63.9859% (0.53 10.00 0.02 0.02) = 98.527% kept HB3 ARG+ 54 - QD1 ILE 89 15.31 +/- 1.06 4.212% * 10.5495% (0.87 1.00 0.02 0.02) = 0.760% HB VAL 18 - QD1 ILE 89 15.56 +/- 0.55 3.421% * 7.3765% (0.61 1.00 0.02 0.02) = 0.432% HB2 LEU 40 - QD1 ILE 89 18.84 +/- 0.58 1.058% * 10.9071% (0.90 1.00 0.02 0.02) = 0.197% HB2 LEU 67 - QD1 ILE 89 19.29 +/- 0.70 0.926% * 4.1485% (0.34 1.00 0.02 0.02) = 0.066% HB3 GLU- 14 - QD1 ILE 89 22.88 +/- 1.57 0.356% * 3.0326% (0.25 1.00 0.02 0.02) = 0.018% Distance limit 3.46 A violated in 20 structures by 5.50 A, eliminated. Peak unassigned. Peak 2985 (2.49, 0.09, 50.60 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 3.67, residual support = 18.9: T HB3 TRP 87 - QD1 ILE 89 1.96 +/- 0.04 99.997% * 99.8369% (0.76 10.00 3.67 18.89) = 100.000% kept HG3 MET 96 - QD1 ILE 89 11.03 +/- 0.41 0.003% * 0.0177% (0.14 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - QD1 ILE 89 20.51 +/- 0.70 0.000% * 0.1091% (0.84 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - QD1 ILE 89 22.02 +/- 1.26 0.000% * 0.0363% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2986 (3.90, 0.09, 50.60 ppm): 2 chemical-shift based assignments, quality = 0.51, support = 0.02, residual support = 0.02: HA PHE 60 - QD1 ILE 89 14.52 +/- 0.45 64.268% * 62.4025% (0.57 0.02 0.02) = 74.908% kept HB THR 118 - QD1 ILE 89 16.04 +/- 0.49 35.732% * 37.5975% (0.34 0.02 0.02) = 25.092% kept Distance limit 2.84 A violated in 20 structures by 10.63 A, eliminated. Peak unassigned. Peak 2987 (6.84, 0.09, 50.60 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 1.0, residual support = 3.79: QD PHE 45 - QD1 ILE 89 3.59 +/- 0.33 99.989% * 90.6766% (0.45 1.00 3.79) = 100.000% kept HD2 HIS 122 - QD1 ILE 89 18.04 +/- 0.58 0.007% * 3.9962% (0.99 0.02 0.02) = 0.000% HE22 GLN 116 - QD1 ILE 89 22.43 +/- 0.79 0.002% * 3.9520% (0.98 0.02 0.02) = 0.000% HE22 GLN 17 - QD1 ILE 89 22.17 +/- 0.84 0.002% * 1.3753% (0.34 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.08 A, kept. Peak 2988 (7.69, 0.09, 50.60 ppm): 4 chemical-shift based assignments, quality = 0.931, support = 2.31, residual support = 18.9: HN TRP 87 - QD1 ILE 89 3.95 +/- 0.06 82.388% * 79.0445% (0.97 2.33 18.89) = 94.972% kept HE3 TRP 87 - QD1 ILE 89 5.10 +/- 0.10 17.604% * 19.5857% (0.28 2.00 18.89) = 5.028% kept HN GLN 17 - QD1 ILE 89 19.63 +/- 0.81 0.006% * 0.7039% (1.00 0.02 0.02) = 0.000% HD21 ASN 69 - QD1 ILE 89 22.40 +/- 1.19 0.003% * 0.6659% (0.95 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.05 A, kept. Peak 2989 (7.92, 0.09, 50.60 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.8, residual support = 208.1: HN ILE 89 - QD1 ILE 89 3.59 +/- 0.03 99.883% * 98.8376% (0.76 5.80 208.14) = 100.000% kept HN CYS 21 - QD1 ILE 89 11.58 +/- 0.93 0.101% * 0.3999% (0.90 0.02 0.02) = 0.000% HN ILE 119 - QD1 ILE 89 18.34 +/- 0.48 0.006% * 0.4218% (0.95 0.02 0.02) = 0.000% HN SER 37 - QD1 ILE 89 20.66 +/- 1.03 0.003% * 0.2525% (0.57 0.02 0.02) = 0.000% HN LYS+ 33 - QD1 ILE 89 17.78 +/- 1.16 0.007% * 0.0882% (0.20 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2990 (8.61, 2.27, 34.07 ppm): 3 chemical-shift based assignments, quality = 0.685, support = 5.51, residual support = 92.1: HN GLN 90 - QG GLN 90 2.98 +/- 0.61 99.976% * 99.2054% (0.69 5.51 92.15) = 100.000% kept HN GLY 109 - QG GLN 90 12.88 +/- 0.65 0.023% * 0.3599% (0.69 0.02 0.02) = 0.000% HN ILE 103 - QG GLN 90 23.19 +/- 0.93 0.001% * 0.4347% (0.83 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.01 A, kept. Peak 2991 (8.62, 1.87, 31.73 ppm): 4 chemical-shift based assignments, quality = 0.828, support = 5.67, residual support = 92.1: O HN GLN 90 - HB3 GLN 90 3.12 +/- 0.37 99.951% * 99.4258% (0.83 5.67 92.15) = 100.000% kept HN SER 82 - HB3 GLN 90 13.03 +/- 0.44 0.025% * 0.1586% (0.37 0.02 0.02) = 0.000% HN GLY 109 - HB3 GLN 90 12.92 +/- 0.31 0.024% * 0.0984% (0.23 0.02 0.02) = 0.000% HN ILE 103 - HB3 GLN 90 25.71 +/- 0.70 0.000% * 0.3173% (0.75 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.04 A, kept. Peak 2992 (8.04, 2.15, 31.73 ppm): 8 chemical-shift based assignments, quality = 0.161, support = 3.78, residual support = 53.5: O HN GLU- 79 - HB3 GLU- 79 2.83 +/- 0.32 99.710% * 91.7315% (0.16 3.78 53.46) = 99.996% kept HN SER 85 - HB2 GLN 90 9.27 +/- 0.46 0.102% * 1.8443% (0.61 0.02 0.02) = 0.002% HN SER 85 - HB3 GLU- 79 9.79 +/- 0.86 0.081% * 1.3347% (0.44 0.02 0.02) = 0.001% HN GLU- 79 - HB2 GLN 90 10.40 +/- 0.84 0.063% * 0.6710% (0.22 0.02 0.02) = 0.000% HN THR 94 - HB2 GLN 90 11.68 +/- 0.57 0.025% * 1.6577% (0.55 0.02 0.02) = 0.000% HN THR 94 - HB3 GLU- 79 12.42 +/- 0.72 0.016% * 1.1997% (0.40 0.02 0.02) = 0.000% HN GLN 32 - HB3 GLU- 79 17.51 +/- 1.03 0.002% * 0.6555% (0.22 0.02 0.02) = 0.000% HN GLN 32 - HB2 GLN 90 26.76 +/- 0.91 0.000% * 0.9057% (0.30 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2993 (4.27, 2.15, 31.73 ppm): 18 chemical-shift based assignments, quality = 0.568, support = 4.15, residual support = 53.5: O T HA GLU- 79 - HB3 GLU- 79 2.91 +/- 0.22 96.379% * 97.1719% (0.57 10.00 4.15 53.46) = 99.996% kept HB THR 77 - HB2 GLN 90 5.46 +/- 0.56 2.975% * 0.1097% (0.64 1.00 0.02 0.02) = 0.003% HB THR 77 - HB3 GLU- 79 7.87 +/- 0.57 0.319% * 0.0794% (0.46 1.00 0.02 0.02) = 0.000% T HA GLU- 79 - HB2 GLN 90 12.36 +/- 0.85 0.018% * 1.3427% (0.78 10.00 0.02 0.02) = 0.000% HA SER 85 - HB2 GLN 90 8.41 +/- 0.53 0.200% * 0.1097% (0.64 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLN 90 11.79 +/- 1.61 0.037% * 0.1188% (0.69 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB3 GLU- 79 11.83 +/- 0.84 0.028% * 0.0720% (0.42 1.00 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 79 12.20 +/- 0.85 0.023% * 0.0794% (0.46 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLN 90 15.32 +/- 0.43 0.005% * 0.0995% (0.58 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB3 GLU- 79 14.13 +/- 0.79 0.008% * 0.0561% (0.33 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 GLU- 79 16.48 +/- 0.70 0.003% * 0.0860% (0.50 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLN 90 17.11 +/- 0.91 0.003% * 0.0776% (0.45 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 GLU- 79 21.67 +/- 1.44 0.001% * 0.0889% (0.52 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLN 90 24.71 +/- 0.72 0.000% * 0.1229% (0.72 1.00 0.02 0.02) = 0.000% HA THR 39 - HB3 GLU- 79 24.13 +/- 0.86 0.000% * 0.0938% (0.55 1.00 0.02 0.02) = 0.000% HA MET 11 - HB3 GLU- 79 28.78 +/- 2.78 0.000% * 0.0681% (0.40 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 GLN 90 31.49 +/- 0.70 0.000% * 0.1296% (0.76 1.00 0.02 0.02) = 0.000% HA MET 11 - HB2 GLN 90 40.11 +/- 2.41 0.000% * 0.0941% (0.55 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2994 (1.30, 2.27, 34.07 ppm): 5 chemical-shift based assignments, quality = 0.627, support = 0.122, residual support = 0.12: QB ALA 88 - QG GLN 90 3.81 +/- 0.66 83.284% * 69.0896% (0.62 0.13 0.12) = 95.682% kept QG2 THR 77 - QG GLN 90 5.23 +/- 0.53 16.655% * 15.5698% (0.88 0.02 0.02) = 4.312% kept QG2 THR 23 - QG GLN 90 13.04 +/- 1.08 0.059% * 5.9616% (0.34 0.02 0.02) = 0.006% HG2 LYS+ 38 - QG GLN 90 29.36 +/- 1.41 0.000% * 5.4183% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 99 - QG GLN 90 27.79 +/- 0.97 0.001% * 3.9608% (0.22 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 7 structures by 0.34 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2995 (1.53, 2.27, 34.07 ppm): 10 chemical-shift based assignments, quality = 0.241, support = 0.0198, residual support = 0.0198: QG LYS+ 81 - QG GLN 90 7.00 +/- 0.83 97.247% * 3.4351% (0.18 0.02 0.02) = 89.578% kept HD3 LYS+ 74 - QG GLN 90 14.56 +/- 0.91 1.443% * 17.3194% (0.89 0.02 0.02) = 6.699% kept HB3 LYS+ 111 - QG GLN 90 17.80 +/- 0.70 0.538% * 17.3580% (0.90 0.02 0.02) = 2.503% kept HG2 LYS+ 106 - QG GLN 90 18.60 +/- 1.21 0.398% * 2.6782% (0.14 0.02 0.02) = 0.286% HG LEU 104 - QG GLN 90 24.99 +/- 0.86 0.057% * 17.0143% (0.88 0.02 0.02) = 0.261% HB3 LYS+ 121 - QG GLN 90 25.48 +/- 0.74 0.054% * 17.0143% (0.88 0.02 0.02) = 0.245% QD LYS+ 66 - QG GLN 90 24.86 +/- 0.82 0.067% * 9.8273% (0.51 0.02 0.02) = 0.178% HG2 LYS+ 33 - QG GLN 90 25.29 +/- 0.79 0.052% * 8.4490% (0.44 0.02 0.02) = 0.119% HG2 LYS+ 65 - QG GLN 90 23.91 +/- 0.94 0.081% * 3.0399% (0.16 0.02 0.02) = 0.066% HD2 LYS+ 121 - QG GLN 90 24.85 +/- 0.73 0.063% * 3.8645% (0.20 0.02 0.02) = 0.065% Distance limit 3.61 A violated in 20 structures by 3.37 A, eliminated. Peak unassigned. Peak 2996 (2.26, 1.89, 34.43 ppm): 11 chemical-shift based assignments, quality = 0.726, support = 2.96, residual support = 63.8: O HG3 MET 92 - HB2 MET 92 2.82 +/- 0.32 99.652% * 80.3653% (0.73 1.00 2.96 63.86) = 99.978% kept T QG GLN 90 - HB2 MET 92 8.42 +/- 1.18 0.295% * 5.9937% (0.80 10.00 0.02 0.02) = 0.022% HB2 ASP- 44 - HB2 MET 92 11.78 +/- 0.83 0.025% * 0.4540% (0.61 1.00 0.02 0.02) = 0.000% T HB2 ASP- 105 - HB2 MET 92 15.92 +/- 0.45 0.004% * 2.5533% (0.34 10.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 MET 92 12.66 +/- 1.58 0.019% * 0.1311% (0.18 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 MET 92 17.17 +/- 0.57 0.002% * 0.7469% (1.00 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 MET 92 18.01 +/- 1.20 0.002% * 0.5435% (0.73 1.00 0.02 0.02) = 0.000% T QG GLU- 15 - HB2 MET 92 24.71 +/- 1.37 0.000% * 3.6435% (0.49 10.00 0.02 0.02) = 0.000% T QG GLU- 14 - HB2 MET 92 27.01 +/- 1.89 0.000% * 4.8422% (0.65 10.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 MET 92 23.99 +/- 2.03 0.000% * 0.6252% (0.84 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 MET 92 27.05 +/- 0.65 0.000% * 0.1013% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2997 (8.47, 1.89, 34.43 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 3.94, residual support = 63.9: O HN MET 92 - HB2 MET 92 2.48 +/- 0.42 99.825% * 98.6296% (0.92 3.94 63.86) = 99.999% kept HN THR 46 - HB2 MET 92 8.76 +/- 1.33 0.165% * 0.5415% (1.00 0.02 0.02) = 0.001% HN LYS+ 74 - HB2 MET 92 15.77 +/- 1.46 0.003% * 0.4346% (0.80 0.02 0.02) = 0.000% HN LYS+ 112 - HB2 MET 92 12.68 +/- 1.45 0.006% * 0.1509% (0.28 0.02 0.02) = 0.000% HN MET 11 - HB2 MET 92 38.36 +/- 2.73 0.000% * 0.2433% (0.45 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 2998 (4.89, 1.89, 34.43 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 3.87, residual support = 63.9: O T HA MET 92 - HB2 MET 92 3.02 +/- 0.06 99.998% * 99.8006% (0.61 10.00 3.87 63.86) = 100.000% kept HA VAL 41 - HB2 MET 92 19.71 +/- 0.97 0.001% * 0.0676% (0.41 1.00 0.02 0.02) = 0.000% HA HIS 122 - HB2 MET 92 23.14 +/- 0.58 0.001% * 0.1318% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 2999 (2.26, 1.69, 34.43 ppm): 11 chemical-shift based assignments, quality = 0.726, support = 3.25, residual support = 63.9: O HG3 MET 92 - HB3 MET 92 2.56 +/- 0.17 99.904% * 95.3469% (0.73 3.25 63.86) = 99.999% kept QG GLN 90 - HB3 MET 92 9.22 +/- 1.14 0.071% * 0.6478% (0.80 0.02 0.02) = 0.000% HB2 ASP- 44 - HB3 MET 92 11.53 +/- 0.64 0.014% * 0.4907% (0.61 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 MET 92 16.14 +/- 0.89 0.002% * 0.8072% (1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 MET 92 13.22 +/- 0.63 0.006% * 0.1417% (0.18 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 MET 92 15.11 +/- 0.57 0.003% * 0.2760% (0.34 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 MET 92 17.76 +/- 0.99 0.001% * 0.5875% (0.73 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 MET 92 24.44 +/- 1.17 0.000% * 0.6757% (0.84 0.02 0.02) = 0.000% QG GLU- 15 - HB3 MET 92 24.53 +/- 1.13 0.000% * 0.3938% (0.49 0.02 0.02) = 0.000% QG GLU- 14 - HB3 MET 92 26.95 +/- 1.59 0.000% * 0.5233% (0.65 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 MET 92 26.76 +/- 0.48 0.000% * 0.1095% (0.14 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 3000 (4.89, 1.69, 34.43 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 4.18, residual support = 63.9: O T HA MET 92 - HB3 MET 92 2.67 +/- 0.15 99.999% * 99.8006% (0.61 10.00 4.18 63.86) = 100.000% kept HA VAL 41 - HB3 MET 92 19.53 +/- 0.29 0.001% * 0.0676% (0.41 1.00 0.02 0.02) = 0.000% HA HIS 122 - HB3 MET 92 22.37 +/- 0.80 0.000% * 0.1318% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 3001 (4.89, 2.31, 33.13 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 2.49, residual support = 63.9: O T HA MET 92 - HG2 MET 92 2.73 +/- 0.35 99.999% * 99.8006% (0.61 10.00 2.49 63.86) = 100.000% kept HA VAL 41 - HG2 MET 92 21.71 +/- 0.59 0.001% * 0.0676% (0.41 1.00 0.02 0.02) = 0.000% HA HIS 122 - HG2 MET 92 25.03 +/- 0.83 0.000% * 0.1318% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 3002 (4.05, 1.26, 21.81 ppm): 9 chemical-shift based assignments, quality = 0.345, support = 0.0199, residual support = 2.01: HB2 SER 37 - QG2 THR 39 5.38 +/- 2.27 88.440% * 10.7941% (0.30 0.02 2.49) = 80.843% kept HA1 GLY 16 - QG2 THR 39 9.20 +/- 1.61 8.272% * 21.7367% (0.60 0.02 0.02) = 15.228% kept HA LYS+ 66 - QG2 THR 39 11.11 +/- 1.24 2.281% * 16.6488% (0.46 0.02 0.02) = 3.216% kept HA1 GLY 16 - QG2 THR 23 18.69 +/- 0.50 0.255% * 12.1974% (0.33 0.02 0.02) = 0.264% HB2 SER 37 - QG2 THR 23 18.46 +/- 1.15 0.459% * 6.0571% (0.17 0.02 0.02) = 0.235% HA1 GLY 16 - QB ALA 91 22.03 +/- 0.74 0.102% * 10.2645% (0.28 0.02 0.02) = 0.088% HA LYS+ 66 - QB ALA 91 21.99 +/- 0.52 0.089% * 7.8619% (0.22 0.02 0.02) = 0.059% HA LYS+ 66 - QG2 THR 23 23.08 +/- 0.58 0.063% * 9.3424% (0.26 0.02 0.02) = 0.050% HB2 SER 37 - QB ALA 91 25.26 +/- 1.07 0.040% * 5.0972% (0.14 0.02 0.02) = 0.017% Distance limit 3.31 A violated in 14 structures by 1.94 A, eliminated. Peak unassigned. Peak 3003 (8.45, 1.69, 34.43 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 4.25, residual support = 63.9: O HN MET 92 - HB3 MET 92 3.62 +/- 0.29 99.451% * 99.3138% (0.92 4.25 63.86) = 99.998% kept HN THR 46 - HB3 MET 92 9.07 +/- 0.44 0.491% * 0.3871% (0.76 0.02 0.02) = 0.002% HN ASP- 113 - HB3 MET 92 13.30 +/- 1.41 0.042% * 0.1263% (0.25 0.02 0.02) = 0.000% HN LYS+ 74 - HB3 MET 92 15.92 +/- 0.46 0.016% * 0.1728% (0.34 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 3004 (4.43, 1.69, 34.43 ppm): 10 chemical-shift based assignments, quality = 0.737, support = 0.0199, residual support = 0.0199: HA THR 46 - HB3 MET 92 7.61 +/- 0.76 65.767% * 16.4223% (0.80 0.02 0.02) = 88.024% kept HA GLN 90 - HB3 MET 92 8.75 +/- 0.20 29.715% * 3.5917% (0.18 0.02 0.02) = 8.699% kept HA VAL 42 - HB3 MET 92 15.51 +/- 0.27 0.943% * 18.3930% (0.90 0.02 0.02) = 1.413% kept HA PHE 55 - HB3 MET 92 13.30 +/- 0.91 2.561% * 6.3300% (0.31 0.02 0.02) = 1.321% kept HA PRO 58 - HB3 MET 92 16.27 +/- 0.63 0.712% * 5.1139% (0.25 0.02 0.02) = 0.297% HA GLN 17 - HB3 MET 92 22.01 +/- 0.57 0.115% * 17.7900% (0.87 0.02 0.02) = 0.166% HA LEU 40 - HB3 MET 92 21.89 +/- 0.30 0.118% * 3.1644% (0.15 0.02 0.02) = 0.030% HA SER 37 - HB3 MET 92 30.06 +/- 0.40 0.018% * 17.7900% (0.87 0.02 0.02) = 0.026% HA GLU- 15 - HB3 MET 92 26.06 +/- 0.53 0.041% * 5.7022% (0.28 0.02 0.02) = 0.019% HA SER 13 - HB3 MET 92 32.48 +/- 0.99 0.011% * 5.7022% (0.28 0.02 0.02) = 0.005% Distance limit 4.07 A violated in 20 structures by 2.98 A, eliminated. Peak unassigned. Peak 3005 (4.91, 2.24, 33.13 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 3.97, residual support = 63.9: O T HA MET 92 - HG3 MET 92 2.88 +/- 0.55 99.989% * 99.9198% (0.99 10.00 3.97 63.86) = 100.000% kept HA LYS+ 74 - HG3 MET 92 14.69 +/- 0.61 0.011% * 0.0491% (0.49 1.00 0.02 0.02) = 0.000% HA HIS 122 - HG3 MET 92 24.51 +/- 0.99 0.000% * 0.0311% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 3006 (8.45, 2.24, 33.13 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 4.04, residual support = 63.9: HN MET 92 - HG3 MET 92 4.09 +/- 0.33 99.357% * 99.2793% (0.92 4.04 63.86) = 99.998% kept HN THR 46 - HG3 MET 92 10.10 +/- 0.61 0.544% * 0.4066% (0.76 0.02 0.02) = 0.002% HN ASP- 113 - HG3 MET 92 14.44 +/- 1.96 0.080% * 0.1327% (0.25 0.02 0.02) = 0.000% HN LYS+ 74 - HG3 MET 92 17.34 +/- 0.67 0.020% * 0.1815% (0.34 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.03 A, kept. Peak 3007 (6.88, 2.06, 34.10 ppm): 4 chemical-shift based assignments, quality = 0.408, support = 0.0199, residual support = 0.0199: QD PHE 45 - HB2 PRO 93 7.22 +/- 0.75 95.204% * 67.4545% (0.41 0.02 0.02) = 99.323% kept HN LYS+ 65 - HB2 PRO 93 15.68 +/- 0.32 1.052% * 25.3164% (0.15 0.02 0.02) = 0.412% QD PHE 45 - HG3 GLN 30 13.45 +/- 1.02 2.977% * 5.2564% (0.03 0.02 0.02) = 0.242% HN LYS+ 65 - HG3 GLN 30 16.60 +/- 1.13 0.767% * 1.9728% (0.01 0.02 0.02) = 0.023% Distance limit 4.17 A violated in 20 structures by 3.04 A, eliminated. Peak unassigned. Peak 3008 (8.03, 2.06, 34.10 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 4.39, residual support = 15.5: O HN THR 94 - HB2 PRO 93 4.21 +/- 0.06 99.705% * 99.4579% (1.00 4.39 15.46) = 99.999% kept HN GLU- 79 - HB2 PRO 93 12.20 +/- 1.40 0.212% * 0.3299% (0.73 0.02 0.02) = 0.001% HN SER 85 - HB2 PRO 93 16.76 +/- 0.77 0.026% * 0.1402% (0.31 0.02 0.02) = 0.000% HN GLU- 79 - HG3 GLN 30 16.22 +/- 1.10 0.034% * 0.0257% (0.06 0.02 0.02) = 0.000% HN THR 94 - HG3 GLN 30 18.48 +/- 1.00 0.015% * 0.0353% (0.08 0.02 0.02) = 0.000% HN SER 85 - HG3 GLN 30 20.03 +/- 1.39 0.009% * 0.0109% (0.02 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.04 A, kept. Peak 3009 (6.88, 1.81, 24.81 ppm): 2 chemical-shift based assignments, quality = 0.409, support = 0.0199, residual support = 0.0199: QD PHE 45 - HG2 PRO 93 8.66 +/- 0.47 98.431% * 72.7108% (0.41 0.02 0.02) = 99.405% kept HN LYS+ 65 - HG2 PRO 93 17.34 +/- 0.82 1.569% * 27.2892% (0.15 0.02 0.02) = 0.595% Distance limit 4.02 A violated in 20 structures by 4.64 A, eliminated. Peak unassigned. Peak 3010 (2.05, 1.68, 24.81 ppm): 9 chemical-shift based assignments, quality = 0.835, support = 5.3, residual support = 131.5: O HB2 PRO 93 - HG3 PRO 93 2.31 +/- 0.00 99.934% * 95.2291% (0.84 1.00 5.30 131.47) = 100.000% kept HB2 ARG+ 54 - HG3 PRO 93 8.74 +/- 0.55 0.037% * 0.4291% (1.00 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG3 PRO 93 9.25 +/- 0.72 0.027% * 0.4291% (1.00 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG3 PRO 93 15.48 +/- 0.46 0.001% * 0.3857% (0.90 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HG3 PRO 93 23.00 +/- 1.44 0.000% * 2.6085% (0.61 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 PRO 93 22.29 +/- 1.10 0.000% * 0.3857% (0.90 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 PRO 93 27.61 +/- 0.46 0.000% * 0.3592% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 PRO 93 24.73 +/- 1.19 0.000% * 0.1072% (0.25 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HG3 PRO 93 36.39 +/- 2.44 0.000% * 0.0664% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 3011 (1.82, 1.68, 24.81 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.97, residual support = 131.5: O T HG2 PRO 93 - HG3 PRO 93 1.75 +/- 0.00 87.414% * 96.9677% (0.99 10.00 3.97 131.47) = 99.995% kept HB3 PRO 52 - HG3 PRO 93 3.12 +/- 0.94 12.586% * 0.0367% (0.38 1.00 0.02 0.66) = 0.005% T QB LYS+ 65 - HG3 PRO 93 16.70 +/- 0.50 0.000% * 0.7477% (0.76 10.00 0.02 0.02) = 0.000% T HB VAL 41 - HG3 PRO 93 19.87 +/- 0.96 0.000% * 0.7834% (0.80 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 PRO 93 21.89 +/- 0.35 0.000% * 0.8486% (0.87 10.00 0.02 0.02) = 0.000% T HG LEU 123 - HG3 PRO 93 20.40 +/- 0.75 0.000% * 0.3672% (0.38 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 PRO 93 17.26 +/- 0.47 0.000% * 0.0925% (0.95 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 PRO 93 18.79 +/- 0.47 0.000% * 0.0633% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 PRO 93 21.73 +/- 0.86 0.000% * 0.0710% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 PRO 93 21.22 +/- 1.32 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 3012 (1.69, 1.81, 24.81 ppm): 12 chemical-shift based assignments, quality = 0.946, support = 3.97, residual support = 131.5: O T HG3 PRO 93 - HG2 PRO 93 1.75 +/- 0.00 99.622% * 97.0769% (0.95 10.00 3.97 131.47) = 100.000% kept HB3 MET 92 - HG2 PRO 93 4.77 +/- 0.68 0.370% * 0.0947% (0.92 1.00 0.02 1.30) = 0.000% T HD2 LYS+ 111 - HG2 PRO 93 9.30 +/- 1.04 0.007% * 1.0059% (0.98 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG2 PRO 93 11.80 +/- 0.78 0.001% * 0.0622% (0.61 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 PRO 93 21.72 +/- 1.00 0.000% * 0.8217% (0.80 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 PRO 93 18.04 +/- 0.94 0.000% * 0.2285% (0.22 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 PRO 93 16.07 +/- 1.05 0.000% * 0.0822% (0.80 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 PRO 93 25.10 +/- 2.16 0.000% * 0.4219% (0.41 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 PRO 93 16.38 +/- 0.61 0.000% * 0.0285% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 PRO 93 20.58 +/- 0.42 0.000% * 0.0990% (0.97 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 PRO 93 16.52 +/- 0.35 0.000% * 0.0203% (0.20 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG2 PRO 93 20.89 +/- 0.56 0.000% * 0.0581% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 3013 (3.33, 1.68, 24.81 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 3.97, residual support = 131.4: O HD3 PRO 93 - HG3 PRO 93 2.30 +/- 0.00 88.892% * 97.7036% (0.97 3.97 131.47) = 99.945% kept HB3 CYS 53 - HG3 PRO 93 4.51 +/- 1.50 10.313% * 0.4262% (0.84 0.02 0.02) = 0.051% QB PHE 55 - HG3 PRO 93 6.08 +/- 1.02 0.759% * 0.5091% (1.00 0.02 0.02) = 0.004% HB2 PHE 59 - HG3 PRO 93 8.98 +/- 0.32 0.025% * 0.4710% (0.92 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG3 PRO 93 10.51 +/- 0.58 0.010% * 0.3899% (0.76 0.02 0.02) = 0.000% HD3 PRO 68 - HG3 PRO 93 23.04 +/- 0.65 0.000% * 0.5001% (0.98 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 3014 (3.59, 1.68, 24.81 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 3.97, residual support = 131.5: O HD2 PRO 93 - HG3 PRO 93 2.87 +/- 0.00 99.971% * 97.2575% (0.25 3.97 131.47) = 99.999% kept HA THR 77 - HG3 PRO 93 11.37 +/- 0.57 0.027% * 1.8147% (0.92 0.02 0.02) = 0.001% HB2 TRP 27 - HG3 PRO 93 19.58 +/- 1.05 0.001% * 0.4902% (0.25 0.02 0.02) = 0.000% HA LEU 31 - HG3 PRO 93 22.49 +/- 0.87 0.000% * 0.4377% (0.22 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 3017 (6.89, 1.68, 24.81 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 0.02, residual support = 0.02: HN LYS+ 65 - HG3 PRO 93 17.37 +/- 0.58 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 4.06 A violated in 20 structures by 13.31 A, eliminated. Peak unassigned. Peak 3018 (8.75, 3.58, 50.24 ppm): 4 chemical-shift based assignments, quality = 0.712, support = 2.96, residual support = 6.62: HN ALA 110 - HD2 PRO 93 3.99 +/- 0.25 98.342% * 99.2026% (0.71 2.96 6.62) = 99.991% kept HN PHE 45 - HD2 PRO 93 8.01 +/- 0.40 1.538% * 0.5718% (0.61 0.02 0.02) = 0.009% HN ASP- 44 - HD2 PRO 93 12.30 +/- 0.48 0.116% * 0.1056% (0.11 0.02 0.02) = 0.000% HN GLU- 25 - HD2 PRO 93 22.28 +/- 0.76 0.004% * 0.1199% (0.13 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.05 A, kept. Peak 3019 (4.60, 3.58, 50.24 ppm): 6 chemical-shift based assignments, quality = 0.382, support = 0.985, residual support = 0.984: HA1 GLY 109 - HD2 PRO 93 4.00 +/- 0.31 94.357% * 88.9754% (0.38 0.99 0.98) = 99.886% kept HA CYS 50 - HD2 PRO 93 7.37 +/- 1.30 5.422% * 1.6697% (0.35 0.02 0.02) = 0.108% HA TRP 49 - HD2 PRO 93 11.72 +/- 1.05 0.194% * 2.3562% (0.50 0.02 0.02) = 0.005% HA CYS 21 - HD2 PRO 93 19.71 +/- 0.52 0.007% * 2.9754% (0.63 0.02 0.02) = 0.000% HA LYS+ 102 - HD2 PRO 93 22.37 +/- 0.21 0.003% * 3.4226% (0.72 0.02 0.02) = 0.000% HA ALA 20 - HD2 PRO 93 17.30 +/- 0.65 0.016% * 0.6007% (0.13 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.08 A, kept. Peak 3020 (1.43, 3.58, 50.24 ppm): 13 chemical-shift based assignments, quality = 0.687, support = 2.31, residual support = 6.62: QB ALA 110 - HD2 PRO 93 3.46 +/- 0.44 99.746% * 93.8300% (0.69 2.31 6.62) = 99.999% kept QB ALA 61 - HD2 PRO 93 13.28 +/- 0.43 0.036% * 0.8567% (0.72 0.02 0.02) = 0.000% HB3 LEU 115 - HD2 PRO 93 10.40 +/- 0.37 0.152% * 0.1504% (0.13 0.02 0.02) = 0.000% HB2 LEU 80 - HD2 PRO 93 15.23 +/- 0.77 0.017% * 0.4179% (0.35 0.02 0.02) = 0.000% HG LEU 80 - HD2 PRO 93 17.58 +/- 1.20 0.008% * 0.8286% (0.70 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD2 PRO 93 14.97 +/- 0.68 0.017% * 0.2650% (0.22 0.02 0.02) = 0.000% QG LYS+ 66 - HD2 PRO 93 18.39 +/- 0.77 0.005% * 0.6875% (0.58 0.02 0.02) = 0.000% HG LEU 73 - HD2 PRO 93 18.06 +/- 0.59 0.006% * 0.5207% (0.44 0.02 0.02) = 0.000% HB3 LEU 67 - HD2 PRO 93 21.39 +/- 0.90 0.002% * 0.8122% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 121 - HD2 PRO 93 18.29 +/- 0.97 0.006% * 0.2929% (0.25 0.02 0.02) = 0.000% HG12 ILE 19 - HD2 PRO 93 22.11 +/- 0.59 0.002% * 0.7700% (0.65 0.02 0.02) = 0.000% HG LEU 40 - HD2 PRO 93 20.37 +/- 0.64 0.003% * 0.1504% (0.13 0.02 0.02) = 0.000% HG2 LYS+ 102 - HD2 PRO 93 24.61 +/- 1.10 0.001% * 0.4179% (0.35 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.06 A, kept. Peak 3021 (1.42, 3.34, 50.24 ppm): 24 chemical-shift based assignments, quality = 0.649, support = 1.24, residual support = 8.73: QB ALA 110 - HD3 PRO 93 3.95 +/- 0.20 62.874% * 58.7284% (0.78 0.75 6.62) = 81.636% kept HB3 LEU 67 - HD3 PRO 68 4.48 +/- 0.33 30.999% * 26.7683% (0.08 3.42 18.15) = 18.346% kept QG LYS+ 66 - HD3 PRO 68 6.04 +/- 0.42 5.573% * 0.0992% (0.05 0.02 0.02) = 0.012% QB ALA 61 - HD3 PRO 93 12.95 +/- 0.42 0.051% * 1.1679% (0.58 0.02 0.02) = 0.001% HB2 LEU 80 - HD3 PRO 93 14.56 +/- 0.96 0.028% * 1.7079% (0.85 0.02 0.02) = 0.001% QB ALA 61 - HD3 PRO 68 10.27 +/- 0.65 0.230% * 0.2079% (0.10 0.02 0.02) = 0.001% HB3 LYS+ 74 - HD3 PRO 93 14.30 +/- 0.70 0.030% * 1.4457% (0.72 0.02 0.02) = 0.001% HG LEU 80 - HD3 PRO 93 16.94 +/- 1.31 0.012% * 1.5080% (0.75 0.02 0.02) = 0.000% HG12 ILE 19 - HD3 PRO 68 13.53 +/- 0.56 0.040% * 0.2966% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 121 - HD3 PRO 68 14.81 +/- 2.15 0.043% * 0.2684% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 121 - HD3 PRO 93 19.46 +/- 0.93 0.005% * 1.5080% (0.75 0.02 0.02) = 0.000% QB LEU 98 - HD3 PRO 93 18.14 +/- 0.19 0.007% * 0.9499% (0.47 0.02 0.02) = 0.000% QB LEU 98 - HD3 PRO 68 14.52 +/- 1.05 0.027% * 0.1691% (0.08 0.02 0.02) = 0.000% HG12 ILE 19 - HD3 PRO 93 21.75 +/- 0.62 0.002% * 1.6666% (0.83 0.02 0.02) = 0.000% QG LYS+ 66 - HD3 PRO 93 18.63 +/- 0.71 0.006% * 0.5572% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD3 PRO 68 17.21 +/- 0.39 0.009% * 0.2573% (0.13 0.02 0.02) = 0.000% HG LEU 73 - HD3 PRO 93 18.09 +/- 0.60 0.007% * 0.3162% (0.16 0.02 0.02) = 0.000% HB3 LEU 67 - HD3 PRO 93 21.72 +/- 0.87 0.002% * 0.8788% (0.44 0.02 0.02) = 0.000% QB ALA 12 - HD3 PRO 68 15.31 +/- 1.18 0.021% * 0.0893% (0.04 0.02 0.02) = 0.000% QB ALA 110 - HD3 PRO 68 18.63 +/- 0.62 0.006% * 0.2787% (0.14 0.02 0.02) = 0.000% HG LEU 73 - HD3 PRO 68 14.41 +/- 0.52 0.027% * 0.0563% (0.03 0.02 0.02) = 0.000% HB2 LEU 80 - HD3 PRO 68 25.50 +/- 0.62 0.001% * 0.3040% (0.15 0.02 0.02) = 0.000% QB ALA 12 - HD3 PRO 93 28.59 +/- 2.00 0.000% * 0.5020% (0.25 0.02 0.02) = 0.000% HG LEU 80 - HD3 PRO 68 25.88 +/- 1.02 0.001% * 0.2684% (0.13 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.09 A, kept. Peak 3022 (0.65, 3.95, 72.97 ppm): 1 chemical-shift based assignment, quality = 0.285, support = 0.02, residual support = 0.02: QG2 ILE 89 - HB THR 94 5.67 +/- 0.42 100.000% *100.0000% (0.28 0.02 0.02) = 100.000% kept Distance limit 3.22 A violated in 20 structures by 2.45 A, eliminated. Peak unassigned. Peak 3023 (0.10, 3.95, 72.97 ppm): 3 chemical-shift based assignments, quality = 0.746, support = 0.0199, residual support = 0.0199: QD1 ILE 89 - HB THR 94 6.04 +/- 0.54 84.175% * 49.6466% (0.77 0.02 0.02) = 88.383% kept QG2 VAL 83 - HB THR 94 8.16 +/- 0.96 14.323% * 36.9429% (0.57 0.02 0.02) = 11.191% kept QD2 LEU 31 - HB THR 94 12.01 +/- 0.59 1.502% * 13.4105% (0.21 0.02 0.02) = 0.426% Distance limit 3.55 A violated in 20 structures by 2.33 A, eliminated. Peak unassigned. Peak 3024 (3.06, 3.95, 72.97 ppm): 3 chemical-shift based assignments, quality = 0.806, support = 2.96, residual support = 27.2: T HB2 PHE 45 - HB THR 94 3.04 +/- 0.28 99.939% * 99.8423% (0.81 10.00 2.96 27.21) = 100.000% kept QE LYS+ 111 - HB THR 94 11.56 +/- 0.63 0.045% * 0.1032% (0.83 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HB THR 94 13.46 +/- 0.94 0.016% * 0.0544% (0.44 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.01 A, kept. Peak 3025 (5.59, 3.95, 72.97 ppm): 1 chemical-shift based assignment, quality = 0.146, support = 0.02, residual support = 0.02: HA LEU 73 - HB THR 94 13.27 +/- 0.32 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 2.89 A violated in 20 structures by 10.38 A, eliminated. Peak unassigned. Peak 3026 (8.03, 3.95, 72.97 ppm): 3 chemical-shift based assignments, quality = 0.833, support = 3.08, residual support = 25.3: O HN THR 94 - HB THR 94 2.52 +/- 0.15 99.987% * 99.3309% (0.83 3.08 25.33) = 100.000% kept HN GLU- 79 - HB THR 94 12.45 +/- 0.87 0.009% * 0.4695% (0.61 0.02 0.02) = 0.000% HN SER 85 - HB THR 94 14.17 +/- 0.68 0.004% * 0.1996% (0.26 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 3027 (8.74, 3.95, 72.97 ppm): 2 chemical-shift based assignments, quality = 0.806, support = 3.3, residual support = 27.2: HN PHE 45 - HB THR 94 4.19 +/- 0.17 93.858% * 99.4994% (0.81 3.30 27.21) = 99.967% kept HN ALA 110 - HB THR 94 6.64 +/- 0.41 6.142% * 0.5006% (0.67 0.02 0.02) = 0.033% Distance limit 4.08 A violated in 0 structures by 0.14 A, kept. Peak 3028 (5.61, 1.19, 21.81 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 0.02, residual support = 0.02: HA LYS+ 106 - QG2 THR 94 5.21 +/- 0.32 100.000% *100.0000% (0.41 0.02 0.02) = 100.000% kept Distance limit 3.37 A violated in 20 structures by 1.84 A, eliminated. Peak unassigned. Peak 3030 (9.88, 1.19, 21.81 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 3.97, residual support = 14.2: HN PHE 95 - QG2 THR 94 2.37 +/- 0.28 100.000% *100.0000% (0.97 3.97 14.20) = 100.000% kept Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 3031 (4.33, 5.96, 55.53 ppm): 6 chemical-shift based assignments, quality = 0.53, support = 0.0198, residual support = 0.0198: HA PHE 59 - HA PHE 95 10.10 +/- 0.47 74.597% * 8.2742% (0.25 0.02 0.02) = 48.440% kept HA LEU 104 - HA PHE 95 12.71 +/- 0.14 19.108% * 27.7167% (0.84 0.02 0.02) = 41.565% kept HA TRP 87 - HA PHE 95 16.74 +/- 0.30 3.682% * 25.3593% (0.76 0.02 0.02) = 7.328% kept HA ASP- 86 - HA PHE 95 18.99 +/- 0.48 1.721% * 12.4539% (0.38 0.02 0.02) = 1.682% kept HA GLU- 14 - HA PHE 95 22.20 +/- 0.88 0.692% * 14.8769% (0.45 0.02 0.02) = 0.808% HA ALA 12 - HA PHE 95 27.43 +/- 1.31 0.199% * 11.3190% (0.34 0.02 0.02) = 0.177% Distance limit 3.41 A violated in 20 structures by 6.22 A, eliminated. Peak unassigned. Peak 3032 (7.03, 5.96, 55.53 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 3.44, residual support = 73.5: QD PHE 95 - HA PHE 95 2.08 +/- 0.37 99.990% * 99.8140% (0.87 3.44 73.54) = 100.000% kept HN ALA 47 - HA PHE 95 10.61 +/- 0.29 0.010% * 0.1860% (0.28 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 3033 (9.33, 5.96, 55.53 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 4.0, residual support = 12.0: O HN MET 96 - HA PHE 95 2.26 +/- 0.02 99.995% * 99.8765% (0.80 4.00 11.99) = 100.000% kept HN PHE 72 - HA PHE 95 11.75 +/- 0.22 0.005% * 0.1235% (0.20 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 3034 (9.89, 5.96, 55.53 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 4.33, residual support = 73.5: O HN PHE 95 - HA PHE 95 2.93 +/- 0.01 100.000% *100.0000% (0.53 4.33 73.54) = 100.000% kept Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 3035 (7.03, 3.20, 40.96 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 3.0, residual support = 73.5: O QD PHE 95 - HB2 PHE 95 2.46 +/- 0.11 99.992% * 99.7868% (0.87 3.00 73.54) = 100.000% kept HN ALA 47 - HB2 PHE 95 12.05 +/- 0.42 0.008% * 0.2132% (0.28 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 3036 (7.03, 2.54, 40.96 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 3.31, residual support = 73.5: O QD PHE 95 - HB3 PHE 95 2.67 +/- 0.12 99.989% * 99.8068% (0.87 3.31 73.54) = 100.000% kept HN ALA 47 - HB3 PHE 95 12.35 +/- 0.48 0.011% * 0.1932% (0.28 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 3037 (9.89, 2.54, 40.96 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 4.2, residual support = 73.5: O HN PHE 95 - HB3 PHE 95 3.58 +/- 0.10 100.000% *100.0000% (0.53 4.20 73.54) = 100.000% kept Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 3038 (9.89, 3.20, 40.96 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 3.87, residual support = 73.5: O HN PHE 95 - HB2 PHE 95 2.40 +/- 0.13 100.000% *100.0000% (0.53 3.87 73.54) = 100.000% kept Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 3039 (1.14, 2.54, 40.96 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 1.74, residual support = 45.5: QG2 VAL 107 - HB3 PHE 95 4.05 +/- 0.20 96.636% * 95.9783% (0.84 1.74 45.55) = 99.979% kept HG13 ILE 119 - HB3 PHE 95 7.92 +/- 0.64 2.031% * 0.5441% (0.41 0.02 0.02) = 0.012% HG13 ILE 103 - HB3 PHE 95 8.73 +/- 0.35 1.027% * 0.4967% (0.38 0.02 0.02) = 0.005% HG2 LYS+ 121 - HB3 PHE 95 11.77 +/- 0.54 0.173% * 1.2973% (0.98 0.02 0.02) = 0.002% QB ALA 20 - HB3 PHE 95 13.05 +/- 0.61 0.098% * 1.1869% (0.90 0.02 0.02) = 0.001% HB3 LEU 31 - HB3 PHE 95 15.40 +/- 0.94 0.035% * 0.4967% (0.38 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 1 structures by 0.26 A, kept. Peak 3040 (0.60, 2.54, 40.96 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 0.926, residual support = 2.64: QD1 LEU 63 - HB3 PHE 95 3.76 +/- 0.20 97.584% * 86.0106% (0.57 0.93 2.64) = 99.923% kept QD2 LEU 115 - HB3 PHE 95 7.68 +/- 0.55 1.587% * 2.9406% (0.90 0.02 3.42) = 0.056% QD1 LEU 104 - HB3 PHE 95 10.06 +/- 0.44 0.295% * 3.2789% (1.00 0.02 0.02) = 0.012% QD1 LEU 73 - HB3 PHE 95 10.07 +/- 0.70 0.292% * 1.8563% (0.57 0.02 0.02) = 0.006% QD2 LEU 80 - HB3 PHE 95 13.44 +/- 0.56 0.050% * 3.0268% (0.92 0.02 0.02) = 0.002% QG1 VAL 83 - HB3 PHE 95 13.96 +/- 0.70 0.041% * 2.3809% (0.73 0.02 0.02) = 0.001% QG2 ILE 89 - HB3 PHE 95 11.12 +/- 0.19 0.151% * 0.5059% (0.15 0.02 0.02) = 0.001% Distance limit 3.58 A violated in 1 structures by 0.21 A, kept. Peak 3041 (0.38, 2.54, 40.96 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 0.75, residual support = 1.49: QG1 VAL 42 - HB3 PHE 95 3.67 +/- 0.18 99.291% * 93.8162% (0.65 0.75 1.49) = 99.984% kept QB ALA 64 - HB3 PHE 95 8.87 +/- 0.45 0.527% * 2.0347% (0.53 0.02 0.02) = 0.012% QB ALA 47 - HB3 PHE 95 11.74 +/- 0.33 0.097% * 2.9555% (0.76 0.02 0.02) = 0.003% HG2 LYS+ 112 - HB3 PHE 95 12.18 +/- 0.81 0.085% * 1.1936% (0.31 0.02 0.02) = 0.001% Distance limit 3.59 A violated in 0 structures by 0.12 A, kept. Peak 3042 (1.13, 3.20, 40.96 ppm): 7 chemical-shift based assignments, quality = 0.341, support = 3.6, residual support = 45.5: QG2 VAL 107 - HB2 PHE 95 2.95 +/- 0.24 99.675% * 94.2684% (0.34 3.60 45.55) = 99.996% kept HG13 ILE 119 - HB2 PHE 95 8.33 +/- 0.75 0.256% * 1.3783% (0.90 0.02 0.02) = 0.004% HG2 LYS+ 121 - HB2 PHE 95 11.99 +/- 0.44 0.025% * 0.8701% (0.57 0.02 0.02) = 0.000% QB ALA 20 - HB2 PHE 95 13.97 +/- 0.53 0.010% * 1.4187% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 PHE 95 12.16 +/- 0.65 0.023% * 0.4273% (0.28 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 PHE 95 16.68 +/- 0.95 0.003% * 1.3331% (0.87 0.02 0.02) = 0.000% QG1 VAL 24 - HB2 PHE 95 14.98 +/- 1.48 0.007% * 0.3041% (0.20 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 3043 (2.40, 3.20, 40.96 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 4.31, residual support = 45.5: T HB VAL 107 - HB2 PHE 95 1.90 +/- 0.12 99.986% * 99.6841% (0.80 10.00 4.31 45.55) = 100.000% kept HB3 PHE 45 - HB2 PHE 95 9.31 +/- 0.23 0.008% * 0.0467% (0.38 1.00 0.02 1.89) = 0.000% QE LYS+ 112 - HB2 PHE 95 9.84 +/- 0.58 0.006% * 0.0467% (0.38 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HB2 PHE 95 15.91 +/- 0.91 0.000% * 0.0855% (0.69 1.00 0.02 0.02) = 0.000% QG GLN 32 - HB2 PHE 95 19.75 +/- 0.94 0.000% * 0.1178% (0.95 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HB2 PHE 95 17.63 +/- 0.43 0.000% * 0.0192% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 3044 (0.10, 1.19, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.877, support = 0.02, residual support = 0.02: QD1 ILE 89 - QG2 THR 94 5.79 +/- 0.58 76.048% * 49.6466% (0.92 0.02 0.02) = 82.886% kept QG2 VAL 83 - QG2 THR 94 7.33 +/- 1.02 19.478% * 36.9429% (0.69 0.02 0.02) = 15.797% kept QD2 LEU 31 - QG2 THR 94 9.47 +/- 0.56 4.474% * 13.4105% (0.25 0.02 0.02) = 1.317% kept Distance limit 3.01 A violated in 20 structures by 2.52 A, eliminated. Peak unassigned. Peak 3045 (5.63, 5.31, 54.03 ppm): 1 chemical-shift based assignment, quality = 0.972, support = 1.08, residual support = 2.16: T HA LYS+ 106 - HA MET 96 2.97 +/- 0.30 100.000% *100.0000% (0.97 10.00 1.08 2.16) = 100.000% kept Distance limit 3.23 A violated in 0 structures by 0.01 A, kept. Peak 3046 (8.40, 5.31, 54.03 ppm): 3 chemical-shift based assignments, quality = 0.879, support = 6.07, residual support = 45.7: O HN PHE 97 - HA MET 96 2.23 +/- 0.02 99.994% * 99.5705% (0.88 6.07 45.73) = 100.000% kept HN LEU 115 - HA MET 96 11.67 +/- 0.37 0.005% * 0.3278% (0.88 0.02 0.02) = 0.000% HN ASP- 113 - HA MET 96 14.86 +/- 0.41 0.001% * 0.1016% (0.27 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 3047 (9.31, 5.31, 54.03 ppm): 1 chemical-shift based assignment, quality = 0.634, support = 4.09, residual support = 115.5: O HN MET 96 - HA MET 96 2.92 +/- 0.00 100.000% *100.0000% (0.63 4.09 115.54) = 100.000% kept Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 3048 (6.70, 2.21, 36.87 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 1.97, residual support = 9.78: T QE PHE 45 - HB2 MET 96 3.85 +/- 0.14 98.502% * 98.2903% (0.49 10.00 1.97 9.78) = 99.994% kept T HZ PHE 72 - HB2 MET 96 10.70 +/- 1.00 0.255% * 1.5687% (0.76 10.00 0.02 0.02) = 0.004% QD PHE 72 - HB2 MET 96 8.17 +/- 0.62 1.243% * 0.1410% (0.69 1.00 0.02 0.02) = 0.002% Distance limit 3.68 A violated in 0 structures by 0.18 A, kept. Peak 3049 (8.39, 2.21, 36.87 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 6.07, residual support = 45.7: HN PHE 97 - HB2 MET 96 4.12 +/- 0.11 99.842% * 99.4519% (0.92 6.07 45.73) = 100.000% kept HN LEU 115 - HB2 MET 96 13.94 +/- 0.28 0.068% * 0.3275% (0.92 0.02 0.02) = 0.000% HN ASN 35 - HB2 MET 96 13.33 +/- 0.54 0.089% * 0.0480% (0.14 0.02 0.02) = 0.000% HN ALA 12 - HB2 MET 96 26.42 +/- 1.78 0.002% * 0.1727% (0.49 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.29 A, kept. Peak 3050 (9.31, 2.21, 36.87 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 4.06, residual support = 115.5: O HN MET 96 - HB2 MET 96 2.76 +/- 0.14 100.000% *100.0000% (0.65 4.06 115.54) = 100.000% kept Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 3051 (6.72, 1.93, 36.87 ppm): 2 chemical-shift based assignments, quality = 0.608, support = 0.02, residual support = 0.02: HZ PHE 72 - HB3 MET 96 11.83 +/- 0.90 18.398% * 81.6578% (0.99 0.02 0.02) = 50.093% kept QD PHE 72 - HB3 MET 96 9.16 +/- 0.57 81.602% * 18.3422% (0.22 0.02 0.02) = 49.907% kept Distance limit 3.54 A violated in 20 structures by 5.32 A, eliminated. Peak unassigned. Peak 3052 (9.31, 1.93, 36.87 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 3.97, residual support = 115.5: O HN MET 96 - HB3 MET 96 2.82 +/- 0.14 100.000% *100.0000% (0.65 3.97 115.54) = 100.000% kept Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 3053 (0.74, 2.21, 36.87 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 2.0, residual support = 16.4: QG1 VAL 43 - HB2 MET 96 2.91 +/- 0.72 98.386% * 94.5898% (0.73 2.00 16.41) = 99.986% kept QG1 VAL 41 - HB2 MET 96 6.64 +/- 0.53 1.209% * 0.6853% (0.53 0.02 0.02) = 0.009% QD2 LEU 104 - HB2 MET 96 9.20 +/- 0.53 0.191% * 1.0431% (0.80 0.02 0.02) = 0.002% QG2 VAL 18 - HB2 MET 96 10.20 +/- 0.75 0.110% * 1.2025% (0.92 0.02 0.02) = 0.001% QG2 THR 46 - HB2 MET 96 10.66 +/- 0.45 0.076% * 1.2768% (0.98 0.02 0.02) = 0.001% QD1 ILE 19 - HB2 MET 96 12.51 +/- 0.48 0.029% * 1.2025% (0.92 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.01 A, kept. Peak 3054 (0.08, 2.21, 36.87 ppm): 3 chemical-shift based assignments, quality = 0.901, support = 0.02, residual support = 0.02: QD2 LEU 31 - HB2 MET 96 7.05 +/- 0.77 76.519% * 36.4416% (0.92 0.02 0.02) = 78.927% kept QG2 VAL 83 - HB2 MET 96 9.80 +/- 0.62 11.557% * 36.4416% (0.92 0.02 0.02) = 11.920% kept QD1 ILE 89 - HB2 MET 96 9.83 +/- 0.37 11.924% * 27.1168% (0.69 0.02 0.02) = 9.152% kept Distance limit 3.79 A violated in 20 structures by 2.92 A, eliminated. Peak unassigned. Peak 3055 (0.10, 1.93, 36.87 ppm): 2 chemical-shift based assignments, quality = 0.674, support = 0.02, residual support = 0.02: T QD1 ILE 89 - HB3 MET 96 8.96 +/- 0.36 55.297% * 94.3530% (0.69 10.00 0.02 0.02) = 95.385% kept QG2 VAL 83 - HB3 MET 96 9.35 +/- 0.82 44.703% * 5.6470% (0.41 1.00 0.02 0.02) = 4.615% kept Distance limit 3.78 A violated in 20 structures by 4.30 A, eliminated. Peak unassigned. Peak 3056 (8.39, 2.61, 32.67 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 5.6, residual support = 45.7: HN PHE 97 - HG2 MET 96 3.64 +/- 0.25 99.789% * 99.1286% (0.92 5.60 45.73) = 100.000% kept HN LEU 115 - HB2 PRO 52 11.33 +/- 0.91 0.139% * 0.1041% (0.27 0.02 0.02) = 0.000% HN LEU 115 - HG2 MET 96 14.25 +/- 0.57 0.030% * 0.3543% (0.92 0.02 0.02) = 0.000% HN ASN 35 - HG2 MET 96 14.32 +/- 0.92 0.035% * 0.0519% (0.14 0.02 0.02) = 0.000% HN PHE 97 - HB2 PRO 52 18.20 +/- 0.89 0.007% * 0.1041% (0.27 0.02 0.02) = 0.000% HN ALA 12 - HG2 MET 96 28.60 +/- 1.60 0.000% * 0.1868% (0.49 0.02 0.02) = 0.000% HN ASN 35 - HB2 PRO 52 29.83 +/- 1.09 0.000% * 0.0153% (0.04 0.02 0.02) = 0.000% HN ALA 12 - HB2 PRO 52 37.32 +/- 1.71 0.000% * 0.0549% (0.14 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.02 A, kept. Peak 3057 (8.40, 2.47, 32.67 ppm): 3 chemical-shift based assignments, quality = 0.544, support = 6.07, residual support = 45.7: HN PHE 97 - HG3 MET 96 2.76 +/- 0.27 99.992% * 99.5699% (0.54 6.07 45.73) = 100.000% kept HN LEU 115 - HG3 MET 96 14.22 +/- 0.48 0.006% * 0.3283% (0.54 0.02 0.02) = 0.000% HN ASP- 113 - HG3 MET 96 17.44 +/- 0.58 0.002% * 0.1018% (0.17 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 3058 (1.19, 2.61, 32.67 ppm): 12 chemical-shift based assignments, quality = 0.339, support = 2.18, residual support = 8.34: HG13 ILE 103 - HG2 MET 96 3.49 +/- 0.44 84.444% * 48.0799% (0.25 2.40 9.30) = 87.917% kept QG2 THR 94 - HG2 MET 96 5.08 +/- 0.44 12.234% * 45.5051% (0.99 0.57 1.31) = 12.055% kept HD2 LYS+ 112 - HB2 PRO 52 9.37 +/- 2.85 2.501% * 0.4096% (0.25 0.02 0.02) = 0.022% HB3 LYS+ 112 - HB2 PRO 52 10.14 +/- 1.62 0.277% * 0.4629% (0.29 0.02 0.02) = 0.003% QG2 THR 94 - HB2 PRO 52 10.66 +/- 0.93 0.130% * 0.4681% (0.29 0.02 0.02) = 0.001% HB3 LEU 71 - HG2 MET 96 13.48 +/- 0.71 0.033% * 1.2873% (0.80 0.02 0.02) = 0.001% HG3 LYS+ 111 - HB2 PRO 52 8.93 +/- 0.69 0.357% * 0.0729% (0.05 0.02 0.02) = 0.001% HB3 LYS+ 112 - HG2 MET 96 19.22 +/- 0.56 0.003% * 1.5758% (0.98 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG2 MET 96 19.69 +/- 1.05 0.003% * 1.3945% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG2 MET 96 15.08 +/- 0.83 0.014% * 0.2480% (0.15 0.02 0.02) = 0.000% HG13 ILE 103 - HB2 PRO 52 20.74 +/- 1.00 0.002% * 0.1178% (0.07 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 PRO 52 25.22 +/- 1.03 0.001% * 0.3781% (0.24 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.03 A, kept. Peak 3059 (0.98, 2.61, 32.67 ppm): 16 chemical-shift based assignments, quality = 0.713, support = 2.43, residual support = 9.3: QD1 ILE 103 - HG2 MET 96 3.51 +/- 0.31 80.083% * 21.8422% (0.49 1.87 9.30) = 55.726% kept QG2 ILE 103 - HG2 MET 96 4.67 +/- 0.48 18.437% * 75.3446% (1.00 3.15 9.30) = 44.256% kept QD2 LEU 40 - HG2 MET 96 7.35 +/- 0.65 1.066% * 0.4541% (0.95 0.02 0.02) = 0.015% QD1 LEU 67 - HG2 MET 96 11.47 +/- 0.97 0.081% * 0.4633% (0.97 0.02 0.02) = 0.001% HB VAL 75 - HG2 MET 96 9.71 +/- 0.46 0.204% * 0.1802% (0.38 0.02 0.02) = 0.001% QD2 LEU 71 - HG2 MET 96 13.29 +/- 0.71 0.030% * 0.2912% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG2 MET 96 14.65 +/- 0.46 0.016% * 0.4758% (0.99 0.02 0.02) = 0.000% QG2 ILE 119 - HG2 MET 96 13.87 +/- 0.39 0.022% * 0.1482% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 PRO 52 14.93 +/- 0.87 0.015% * 0.1398% (0.29 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 PRO 52 17.57 +/- 0.75 0.005% * 0.1407% (0.29 0.02 0.02) = 0.000% HB VAL 75 - HB2 PRO 52 15.26 +/- 1.02 0.013% * 0.0529% (0.11 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 PRO 52 14.96 +/- 0.63 0.014% * 0.0435% (0.09 0.02 0.02) = 0.000% QD1 LEU 67 - HB2 PRO 52 18.37 +/- 0.83 0.004% * 0.1361% (0.28 0.02 0.02) = 0.000% QD2 LEU 40 - HB2 PRO 52 19.08 +/- 0.76 0.003% * 0.1334% (0.28 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 PRO 52 18.07 +/- 0.73 0.004% * 0.0686% (0.14 0.02 0.02) = 0.000% QD2 LEU 71 - HB2 PRO 52 21.82 +/- 0.81 0.001% * 0.0855% (0.18 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.01 A, kept. Peak 3060 (1.37, 2.47, 32.67 ppm): 14 chemical-shift based assignments, quality = 0.21, support = 0.465, residual support = 0.504: HG LEU 98 - HG3 MET 96 3.69 +/- 1.07 60.277% * 21.8872% (0.25 0.24 0.46) = 55.310% kept QB LEU 98 - HG3 MET 96 4.36 +/- 0.38 25.314% * 39.6106% (0.14 0.79 0.46) = 42.037% kept HG3 LYS+ 106 - HG3 MET 96 5.16 +/- 0.80 13.265% * 4.4795% (0.61 0.02 2.16) = 2.491% kept HB VAL 42 - HG3 MET 96 7.79 +/- 0.58 0.649% * 4.0263% (0.54 0.02 0.02) = 0.109% HG3 LYS+ 102 - HG3 MET 96 10.80 +/- 0.91 0.112% * 4.3327% (0.59 0.02 0.02) = 0.020% HB3 LEU 73 - HG3 MET 96 11.01 +/- 0.88 0.084% * 4.2469% (0.57 0.02 0.02) = 0.015% HB3 ASP- 44 - HG3 MET 96 9.38 +/- 0.50 0.227% * 0.8885% (0.12 0.02 0.02) = 0.008% HB3 PRO 93 - HG3 MET 96 12.86 +/- 0.40 0.034% * 2.5418% (0.34 0.02 0.02) = 0.004% HG3 LYS+ 33 - HG3 MET 96 16.14 +/- 1.07 0.008% * 3.7500% (0.51 0.02 0.02) = 0.001% QB ALA 84 - HG3 MET 96 15.28 +/- 0.47 0.013% * 2.3620% (0.32 0.02 0.02) = 0.001% HB2 LYS+ 112 - HG3 MET 96 19.16 +/- 0.53 0.003% * 4.4498% (0.60 0.02 0.02) = 0.001% HG3 LYS+ 65 - HG3 MET 96 18.79 +/- 0.59 0.003% * 4.0263% (0.54 0.02 0.02) = 0.001% QB ALA 124 - HG3 MET 96 16.22 +/- 0.97 0.009% * 1.3857% (0.19 0.02 0.02) = 0.001% QB ALA 12 - HG3 MET 96 22.56 +/- 1.76 0.001% * 2.0128% (0.27 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.01 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3061 (1.19, 2.47, 32.67 ppm): 6 chemical-shift based assignments, quality = 0.167, support = 2.34, residual support = 9.03: HG13 ILE 103 - HG3 MET 96 3.06 +/- 0.36 97.702% * 34.2441% (0.15 1.00 2.39 9.30) = 96.514% kept QG2 THR 94 - HG3 MET 96 5.92 +/- 0.34 2.255% * 53.5727% (0.60 1.00 0.94 1.31) = 3.485% kept HB3 LEU 71 - HG3 MET 96 12.36 +/- 0.82 0.033% * 0.9195% (0.49 1.00 0.02 0.02) = 0.001% T HD2 LYS+ 112 - HG3 MET 96 19.72 +/- 1.12 0.002% * 9.9609% (0.53 10.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HG3 MET 96 19.28 +/- 0.50 0.002% * 1.1256% (0.59 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG3 MET 96 15.62 +/- 0.82 0.006% * 0.1772% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 3062 (0.98, 2.47, 32.67 ppm): 8 chemical-shift based assignments, quality = 0.458, support = 2.49, residual support = 9.16: QG2 ILE 103 - HG3 MET 96 4.42 +/- 0.53 27.981% * 62.8711% (0.61 2.80 9.30) = 51.269% kept QD1 ILE 103 - HG3 MET 96 3.74 +/- 0.22 67.046% * 24.1664% (0.30 2.21 9.30) = 47.220% kept QD2 LEU 40 - HG3 MET 96 6.12 +/- 0.57 4.497% * 11.5031% (0.57 0.54 0.02) = 1.508% kept QD1 LEU 67 - HG3 MET 96 10.43 +/- 1.09 0.178% * 0.4338% (0.59 0.02 0.02) = 0.002% HB VAL 75 - HG3 MET 96 10.08 +/- 0.32 0.184% * 0.1687% (0.23 0.02 0.02) = 0.001% QD2 LEU 71 - HG3 MET 96 12.37 +/- 0.67 0.059% * 0.2726% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG3 MET 96 14.54 +/- 0.40 0.020% * 0.4455% (0.60 0.02 0.02) = 0.000% QG2 ILE 119 - HG3 MET 96 13.19 +/- 0.42 0.036% * 0.1387% (0.19 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.01 A, kept. Peak 3063 (9.70, 5.36, 56.63 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 3.52, residual support = 11.2: O HN LEU 98 - HA PHE 97 2.19 +/- 0.00 100.000% *100.0000% (0.80 3.52 11.18) = 100.000% kept Distance limit 2.65 A violated in 0 structures by 0.00 A, kept. Peak 3064 (8.40, 5.36, 56.63 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 4.73, residual support = 62.6: O HN PHE 97 - HA PHE 97 2.93 +/- 0.00 99.984% * 99.4492% (0.90 4.73 62.56) = 100.000% kept HN LEU 115 - HA PHE 97 13.11 +/- 0.38 0.013% * 0.4204% (0.90 0.02 0.02) = 0.000% HN ASP- 113 - HA PHE 97 16.67 +/- 0.33 0.003% * 0.1303% (0.28 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 3065 (7.15, 2.99, 40.60 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 2.44, residual support = 62.6: O T QD PHE 97 - HB2 PHE 97 2.56 +/- 0.20 100.000% * 99.9164% (0.45 10.00 2.44 62.56) = 100.000% kept HZ3 TRP 87 - HB2 PHE 97 21.08 +/- 0.96 0.000% * 0.0836% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 3066 (7.80, 2.99, 40.60 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 7.65, residual support = 59.7: HN ASP- 105 - HB2 PHE 97 2.12 +/- 0.17 100.000% * 99.8964% (0.95 7.65 59.66) = 100.000% kept HN ALA 88 - HB2 PHE 97 23.41 +/- 0.60 0.000% * 0.1036% (0.38 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 3067 (8.40, 2.99, 40.60 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 4.84, residual support = 62.6: O HN PHE 97 - HB2 PHE 97 2.58 +/- 0.26 99.984% * 99.4614% (0.90 4.84 62.56) = 100.000% kept HN LEU 115 - HB2 PHE 97 11.52 +/- 0.51 0.013% * 0.4111% (0.90 0.02 0.02) = 0.000% HN ASP- 113 - HB2 PHE 97 14.95 +/- 0.47 0.003% * 0.1275% (0.28 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 3068 (1.86, 2.99, 40.60 ppm): 13 chemical-shift based assignments, quality = 0.991, support = 3.76, residual support = 59.6: T HB3 ASP- 105 - HB2 PHE 97 3.09 +/- 0.31 90.863% * 98.4773% (0.99 10.00 3.76 59.66) = 99.944% kept T QB LYS+ 106 - HB2 PHE 97 5.00 +/- 0.33 6.095% * 0.7956% (0.80 10.00 0.02 10.52) = 0.054% HB ILE 103 - HB2 PHE 97 6.80 +/- 0.33 0.937% * 0.0994% (1.00 1.00 0.02 1.20) = 0.001% HG12 ILE 103 - HB2 PHE 97 5.97 +/- 0.57 2.042% * 0.0197% (0.20 1.00 0.02 1.20) = 0.000% HG LEU 123 - HB2 PHE 97 12.61 +/- 0.61 0.022% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 PHE 97 15.38 +/- 0.53 0.007% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 PHE 97 15.87 +/- 1.33 0.006% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 PHE 97 14.42 +/- 0.59 0.011% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 PHE 97 14.13 +/- 1.03 0.012% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 PHE 97 17.98 +/- 0.83 0.003% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 PHE 97 21.40 +/- 0.62 0.001% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 PHE 97 22.82 +/- 0.52 0.001% * 0.0891% (0.90 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 PHE 97 23.46 +/- 0.52 0.001% * 0.0830% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 3069 (1.01, 2.99, 40.60 ppm): 8 chemical-shift based assignments, quality = 0.308, support = 4.58, residual support = 16.7: T HB2 LEU 104 - HB2 PHE 97 3.41 +/- 0.38 59.599% * 82.3994% (0.31 10.00 4.73 17.78) = 93.532% kept QG2 ILE 103 - HB2 PHE 97 4.04 +/- 0.35 23.283% * 9.5951% (0.25 1.00 2.88 1.20) = 4.255% kept QD2 LEU 40 - HB2 PHE 97 4.35 +/- 0.44 15.687% * 7.4004% (0.38 1.00 1.48 1.56) = 2.211% kept QD1 LEU 67 - HB2 PHE 97 8.11 +/- 2.15 0.687% * 0.0911% (0.34 1.00 0.02 0.02) = 0.001% QG2 VAL 108 - HB2 PHE 97 7.70 +/- 0.37 0.580% * 0.0528% (0.20 1.00 0.02 0.02) = 0.001% QD1 ILE 119 - HB2 PHE 97 9.62 +/- 0.37 0.140% * 0.1619% (0.61 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB2 PHE 97 13.38 +/- 0.26 0.018% * 0.2525% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 PHE 97 16.01 +/- 0.41 0.006% * 0.0468% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 3070 (1.01, 2.36, 40.60 ppm): 8 chemical-shift based assignments, quality = 0.337, support = 1.64, residual support = 5.34: T QD2 LEU 40 - HB3 PHE 97 3.27 +/- 0.49 40.493% * 74.5825% (0.36 10.00 1.14 1.56) = 75.751% kept HB2 LEU 104 - HB3 PHE 97 3.15 +/- 0.69 52.701% * 17.6946% (0.29 1.00 3.30 17.78) = 23.390% kept QG2 ILE 103 - HB3 PHE 97 5.10 +/- 0.50 4.908% * 6.9342% (0.24 1.00 1.60 1.20) = 0.854% QD1 LEU 67 - HB3 PHE 97 7.05 +/- 2.32 1.588% * 0.1187% (0.32 1.00 0.02 0.02) = 0.005% QD1 ILE 119 - HB3 PHE 97 9.32 +/- 0.37 0.074% * 0.2110% (0.57 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HB3 PHE 97 8.75 +/- 0.59 0.223% * 0.0689% (0.19 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB3 PHE 97 13.48 +/- 0.47 0.009% * 0.3291% (0.89 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB3 PHE 97 15.65 +/- 0.77 0.004% * 0.0609% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 1 structures by 0.05 A, kept. Peak 3071 (7.13, 2.36, 40.60 ppm): 3 chemical-shift based assignments, quality = 0.873, support = 2.74, residual support = 62.6: O T QD PHE 97 - HB3 PHE 97 2.49 +/- 0.21 100.000% * 99.8821% (0.87 10.00 2.74 62.56) = 100.000% kept HZ3 TRP 87 - HB3 PHE 97 21.87 +/- 0.72 0.000% * 0.0939% (0.82 1.00 0.02 0.02) = 0.000% HE3 TRP 49 - HB3 PHE 97 24.14 +/- 1.00 0.000% * 0.0241% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 3072 (7.82, 2.36, 40.60 ppm): 3 chemical-shift based assignments, quality = 0.46, support = 5.48, residual support = 59.7: HN ASP- 105 - HB3 PHE 97 3.21 +/- 0.52 99.996% * 99.0762% (0.46 5.48 59.66) = 100.000% kept HN PHE 55 - HB3 PHE 97 18.70 +/- 0.52 0.004% * 0.2790% (0.36 0.02 0.02) = 0.000% HN ALA 88 - HB3 PHE 97 24.17 +/- 0.38 0.001% * 0.6448% (0.82 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.01 A, kept. Peak 3073 (8.40, 2.36, 40.60 ppm): 3 chemical-shift based assignments, quality = 0.848, support = 5.19, residual support = 62.6: O HN PHE 97 - HB3 PHE 97 3.58 +/- 0.30 99.914% * 99.4977% (0.85 5.19 62.56) = 100.000% kept HN LEU 115 - HB3 PHE 97 12.08 +/- 0.36 0.071% * 0.3834% (0.85 0.02 0.02) = 0.000% HN ASP- 113 - HB3 PHE 97 15.61 +/- 0.38 0.015% * 0.1189% (0.26 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.11 A, kept. Peak 3074 (1.87, 2.36, 40.60 ppm): 13 chemical-shift based assignments, quality = 0.726, support = 2.24, residual support = 58.8: HB3 ASP- 105 - HB3 PHE 97 3.75 +/- 0.42 93.327% * 69.7960% (0.72 1.00 2.27 59.66) = 98.257% kept QB LYS+ 106 - HB3 PHE 97 6.26 +/- 0.61 5.091% * 22.5209% (0.93 1.00 0.57 10.52) = 1.729% kept HB ILE 103 - HB3 PHE 97 7.71 +/- 0.45 1.329% * 0.5534% (0.65 1.00 0.02 1.20) = 0.011% HB3 LYS+ 38 - HB3 PHE 97 13.05 +/- 1.00 0.079% * 0.5850% (0.69 1.00 0.02 0.02) = 0.001% T HB3 PRO 58 - HB3 PHE 97 16.79 +/- 0.56 0.014% * 1.7936% (0.21 10.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB3 PHE 97 14.44 +/- 0.72 0.036% * 0.6988% (0.82 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB3 PHE 97 14.80 +/- 0.53 0.030% * 0.6988% (0.82 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB3 PHE 97 14.40 +/- 1.39 0.038% * 0.5212% (0.61 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB3 PHE 97 14.69 +/- 1.07 0.038% * 0.4239% (0.50 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB3 PHE 97 17.12 +/- 0.55 0.012% * 0.3024% (0.36 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB3 PHE 97 21.48 +/- 0.62 0.003% * 0.5850% (0.69 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB3 PHE 97 23.69 +/- 0.44 0.002% * 0.7775% (0.91 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB3 PHE 97 23.57 +/- 0.45 0.002% * 0.7437% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.08 A, kept. Peak 3075 (1.80, 5.51, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.303, support = 4.63, residual support = 27.0: HG12 ILE 103 - HA LEU 98 3.61 +/- 0.46 79.485% * 69.4859% (0.25 4.97 29.09) = 92.602% kept QB LYS+ 102 - HA LEU 98 4.84 +/- 0.27 17.178% * 25.5972% (0.98 0.47 1.13) = 7.373% kept HB VAL 41 - HA LEU 98 7.00 +/- 0.95 3.139% * 0.4212% (0.38 0.02 19.00) = 0.022% HB2 LEU 71 - HA LEU 98 10.73 +/- 0.34 0.141% * 1.1198% (1.00 0.02 0.02) = 0.003% QB LYS+ 66 - HA LEU 98 13.29 +/- 0.62 0.038% * 0.6354% (0.57 0.02 0.02) = 0.000% QB LYS+ 65 - HA LEU 98 16.47 +/- 0.34 0.010% * 1.1223% (1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LEU 98 18.70 +/- 0.29 0.005% * 0.9374% (0.84 0.02 0.02) = 0.000% HB3 GLN 17 - HA LEU 98 19.61 +/- 0.57 0.003% * 0.6807% (0.61 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.03 A, kept. Peak 3076 (4.29, 5.51, 53.84 ppm): 12 chemical-shift based assignments, quality = 0.726, support = 2.96, residual support = 29.1: HA ILE 103 - HA LEU 98 1.94 +/- 0.09 99.514% * 94.1073% (0.73 2.96 29.09) = 99.999% kept HA LEU 104 - HA LEU 98 4.79 +/- 0.25 0.476% * 0.2437% (0.28 0.02 6.25) = 0.001% HA THR 39 - HA LEU 98 9.43 +/- 0.30 0.008% * 0.2437% (0.28 0.02 0.02) = 0.000% HA ASP- 44 - HA LEU 98 11.74 +/- 0.37 0.002% * 0.7861% (0.90 0.02 0.02) = 0.000% HB THR 77 - HA LEU 98 21.35 +/- 0.33 0.000% * 0.7321% (0.84 0.02 0.02) = 0.000% HA GLU- 14 - HA LEU 98 22.42 +/- 1.08 0.000% * 0.5670% (0.65 0.02 0.02) = 0.000% HA ASP- 86 - HA LEU 98 24.07 +/- 0.76 0.000% * 0.6365% (0.73 0.02 0.02) = 0.000% HA SER 85 - HA LEU 98 25.81 +/- 0.50 0.000% * 0.7321% (0.84 0.02 0.02) = 0.000% HA MET 11 - HA LEU 98 27.33 +/- 2.13 0.000% * 0.8091% (0.92 0.02 0.02) = 0.000% HA ALA 12 - HA LEU 98 26.35 +/- 1.67 0.000% * 0.6699% (0.76 0.02 0.02) = 0.000% HA GLU- 79 - HA LEU 98 24.04 +/- 1.08 0.000% * 0.2990% (0.34 0.02 0.02) = 0.000% HA1 GLY 51 - HA LEU 98 26.51 +/- 0.49 0.000% * 0.1735% (0.20 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 3077 (7.80, 5.51, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 3.51, residual support = 4.43: HN ASP- 105 - HA LEU 98 4.28 +/- 0.14 99.997% * 99.7745% (0.95 3.51 4.43) = 100.000% kept HN ALA 88 - HA LEU 98 24.14 +/- 0.56 0.003% * 0.2255% (0.38 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 3 structures by 0.47 A, kept. Peak 3078 (8.34, 5.51, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 3.86, residual support = 14.8: O HN LYS+ 99 - HA LEU 98 2.20 +/- 0.02 99.805% * 98.9534% (0.80 3.86 14.85) = 99.999% kept HE1 HIS 122 - HA LEU 98 9.09 +/- 3.69 0.190% * 0.4653% (0.73 0.02 0.02) = 0.001% HN ASN 35 - HA LEU 98 11.68 +/- 0.69 0.005% * 0.2186% (0.34 0.02 0.02) = 0.000% HN GLU- 14 - HA LEU 98 22.44 +/- 1.22 0.000% * 0.3628% (0.57 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 3079 (9.38, 5.51, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 2.92, residual support = 6.25: HN LEU 104 - HA LEU 98 2.32 +/- 0.21 99.996% * 99.5519% (0.92 2.92 6.25) = 100.000% kept HN PHE 72 - HA LEU 98 12.54 +/- 0.21 0.004% * 0.4481% (0.61 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 3080 (9.69, 5.51, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.21, residual support = 82.5: O HN LEU 98 - HA LEU 98 2.92 +/- 0.01 100.000% *100.0000% (0.98 5.21 82.53) = 100.000% kept Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 3081 (1.84, 1.41, 47.50 ppm): 13 chemical-shift based assignments, quality = 0.538, support = 3.64, residual support = 27.4: HG12 ILE 103 - QB LEU 98 2.44 +/- 0.35 90.892% * 19.1088% (0.56 1.00 4.02 29.09) = 81.747% kept T HB VAL 41 - QB LEU 98 4.97 +/- 1.03 5.033% * 70.9828% (0.42 10.00 1.98 19.00) = 16.815% kept HB ILE 103 - QB LEU 98 4.22 +/- 0.23 3.794% * 8.0294% (0.60 1.00 1.59 29.09) = 1.434% kept T QB LYS+ 106 - QB LEU 98 7.18 +/- 0.50 0.162% * 0.4535% (0.27 10.00 0.02 0.02) = 0.003% T QB LYS+ 33 - QB LEU 98 10.59 +/- 0.67 0.018% * 0.7152% (0.42 10.00 0.02 0.02) = 0.001% HB3 ASP- 105 - QB LEU 98 7.91 +/- 0.23 0.091% * 0.0891% (0.53 1.00 0.02 4.43) = 0.000% QB LYS+ 66 - QB LEU 98 13.01 +/- 0.49 0.005% * 0.0454% (0.27 1.00 0.02 0.02) = 0.000% HG LEU 123 - QB LEU 98 15.69 +/- 0.58 0.002% * 0.1318% (0.78 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QB LEU 98 15.55 +/- 1.33 0.002% * 0.1067% (0.63 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QB LEU 98 19.98 +/- 0.71 0.000% * 0.1318% (0.78 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QB LEU 98 22.73 +/- 0.57 0.000% * 0.0951% (0.56 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QB LEU 98 20.29 +/- 0.71 0.000% * 0.0501% (0.30 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QB LEU 98 21.81 +/- 0.47 0.000% * 0.0604% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 3082 (8.35, 1.41, 47.50 ppm): 5 chemical-shift based assignments, quality = 0.268, support = 3.51, residual support = 14.8: HN LYS+ 99 - QB LEU 98 3.28 +/- 0.11 99.041% * 97.1051% (0.27 3.51 14.85) = 99.992% kept HN ASN 35 - QB LEU 98 8.82 +/- 0.58 0.289% * 1.4979% (0.72 0.02 0.02) = 0.004% HE1 HIS 122 - QB LEU 98 9.70 +/- 3.14 0.667% * 0.4472% (0.22 0.02 0.02) = 0.003% HN ALA 12 - QB LEU 98 22.73 +/- 1.82 0.001% * 0.6731% (0.33 0.02 0.02) = 0.000% HN GLU- 14 - QB LEU 98 19.50 +/- 1.29 0.002% * 0.2767% (0.13 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.02 A, kept. Peak 3083 (9.02, 1.41, 47.50 ppm): 1 chemical-shift based assignment, quality = 0.85, support = 1.33, residual support = 19.0: HN VAL 41 - QB LEU 98 3.95 +/- 0.29 100.000% *100.0000% (0.85 1.33 19.00) = 100.000% kept Distance limit 3.87 A violated in 0 structures by 0.16 A, kept. Peak 3084 (9.69, 1.41, 47.50 ppm): 1 chemical-shift based assignment, quality = 0.85, support = 5.17, residual support = 82.5: O HN LEU 98 - QB LEU 98 3.12 +/- 0.13 100.000% *100.0000% (0.85 5.17 82.53) = 100.000% kept Distance limit 3.21 A violated in 0 structures by 0.01 A, kept. Peak 3085 (5.52, 1.35, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 4.04, residual support = 82.5: O HA LEU 98 - HG LEU 98 3.54 +/- 0.37 100.000% *100.0000% (0.69 4.04 82.53) = 100.000% kept Distance limit 3.89 A violated in 0 structures by 0.05 A, kept. Peak 3086 (9.69, 1.35, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 4.18, residual support = 82.5: HN LEU 98 - HG LEU 98 2.73 +/- 0.71 100.000% *100.0000% (0.98 4.18 82.53) = 100.000% kept Distance limit 3.63 A violated in 0 structures by 0.05 A, kept. Peak 3087 (4.31, 0.71, 25.69 ppm): 9 chemical-shift based assignments, quality = 0.249, support = 3.48, residual support = 29.1: T HA ILE 103 - QD1 LEU 98 2.93 +/- 0.38 98.618% * 95.3462% (0.25 10.00 3.48 29.09) = 99.970% kept T HA LEU 104 - QD1 LEU 98 6.46 +/- 0.35 0.934% * 2.9222% (0.76 10.00 0.02 6.25) = 0.029% HA ASP- 44 - QD1 LEU 98 7.80 +/- 1.22 0.433% * 0.1572% (0.41 1.00 0.02 0.02) = 0.001% HA ASP- 86 - QD1 LEU 98 17.05 +/- 0.96 0.003% * 0.3815% (1.00 1.00 0.02 0.02) = 0.000% HB THR 77 - QD1 LEU 98 15.05 +/- 1.01 0.007% * 0.1304% (0.34 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 98 18.75 +/- 1.34 0.002% * 0.3815% (1.00 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 98 22.16 +/- 1.71 0.001% * 0.3790% (0.99 1.00 0.02 0.02) = 0.000% HA SER 85 - QD1 LEU 98 18.50 +/- 0.93 0.002% * 0.1304% (0.34 1.00 0.02 0.02) = 0.000% HA MET 11 - QD1 LEU 98 23.09 +/- 2.08 0.001% * 0.1714% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 1 structures by 0.07 A, kept. Peak 3088 (7.20, 0.71, 25.69 ppm): 4 chemical-shift based assignments, quality = 0.778, support = 0.0199, residual support = 0.0199: HD1 TRP 27 - QD1 LEU 98 9.69 +/- 0.83 41.986% * 33.8723% (0.84 0.02 0.02) = 46.920% kept QD PHE 59 - QD1 LEU 98 10.11 +/- 1.09 33.321% * 33.8723% (0.84 0.02 0.02) = 37.237% kept HE21 GLN 30 - QD1 LEU 98 10.68 +/- 1.29 23.694% * 19.7390% (0.49 0.02 0.02) = 15.430% kept HH2 TRP 49 - QD1 LEU 98 18.69 +/- 1.45 1.000% * 12.5164% (0.31 0.02 0.02) = 0.413% Distance limit 3.46 A violated in 20 structures by 4.89 A, eliminated. Peak unassigned. Peak 3089 (0.61, 1.77, 37.34 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 3.35, residual support = 19.6: T QD1 LEU 104 - HB2 LYS+ 99 2.00 +/- 0.22 99.979% * 98.4796% (0.69 10.00 3.35 19.55) = 100.000% kept T QD1 LEU 63 - HB2 LYS+ 99 9.43 +/- 0.97 0.016% * 0.2212% (0.15 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HB2 LYS+ 99 12.02 +/- 0.69 0.004% * 0.2212% (0.15 10.00 0.02 0.02) = 0.000% T QG2 ILE 89 - HB2 LYS+ 99 19.27 +/- 0.43 0.000% * 0.8117% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 LYS+ 99 14.88 +/- 0.70 0.001% * 0.0589% (0.41 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LYS+ 99 18.99 +/- 0.83 0.000% * 0.1430% (1.00 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LYS+ 99 18.68 +/- 0.58 0.000% * 0.0643% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 3090 (0.98, 1.77, 37.34 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 2.58, residual support = 16.1: T QD2 LEU 40 - HB2 LYS+ 99 3.00 +/- 0.67 97.393% * 99.5023% (0.95 10.00 2.58 16.08) = 99.998% kept QG2 ILE 103 - HB2 LYS+ 99 7.04 +/- 0.15 1.098% * 0.1050% (1.00 1.00 0.02 0.02) = 0.001% QD1 LEU 67 - HB2 LYS+ 99 8.17 +/- 2.47 0.964% * 0.1015% (0.97 1.00 0.02 0.02) = 0.001% QD1 ILE 103 - HB2 LYS+ 99 8.28 +/- 0.46 0.462% * 0.0512% (0.49 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB2 LYS+ 99 11.50 +/- 0.74 0.046% * 0.0638% (0.61 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 LYS+ 99 12.38 +/- 0.60 0.031% * 0.0325% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 LYS+ 99 20.08 +/- 0.94 0.002% * 0.1043% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB2 LYS+ 99 17.84 +/- 0.61 0.003% * 0.0395% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.06 A, kept. Peak 3091 (8.35, 1.77, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.309, support = 4.62, residual support = 175.6: O HN LYS+ 99 - HB2 LYS+ 99 2.72 +/- 0.20 98.677% * 97.7839% (0.31 4.62 175.63) = 99.995% kept HE1 HIS 122 - HB2 LYS+ 99 8.11 +/- 3.34 1.305% * 0.3423% (0.25 0.02 0.02) = 0.005% HN ASN 35 - HB2 LYS+ 99 12.00 +/- 0.87 0.017% * 1.1467% (0.84 0.02 0.02) = 0.000% HN ALA 12 - HB2 LYS+ 99 24.66 +/- 2.05 0.000% * 0.5153% (0.38 0.02 0.02) = 0.000% HN GLU- 14 - HB2 LYS+ 99 21.45 +/- 1.32 0.001% * 0.2118% (0.15 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 3092 (8.34, 4.38, 58.15 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 4.98, residual support = 175.6: O HN LYS+ 99 - HA LYS+ 99 2.92 +/- 0.01 98.856% * 99.1882% (0.80 4.98 175.63) = 99.996% kept HE1 HIS 122 - HA LYS+ 99 8.77 +/- 3.38 1.043% * 0.3609% (0.73 0.02 0.02) = 0.004% HN ASN 35 - HA LYS+ 99 9.47 +/- 0.84 0.100% * 0.1695% (0.34 0.02 0.02) = 0.000% HN GLU- 14 - HA LYS+ 99 19.52 +/- 1.24 0.001% * 0.2814% (0.57 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 3093 (10.12, 4.38, 58.15 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 6.83, residual support = 40.3: O HN GLU- 100 - HA LYS+ 99 2.18 +/- 0.01 100.000% *100.0000% (0.84 6.83 40.34) = 100.000% kept Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 3095 (3.01, 1.33, 26.01 ppm): 10 chemical-shift based assignments, quality = 0.759, support = 5.11, residual support = 187.3: O QE LYS+ 99 - HG2 LYS+ 99 2.97 +/- 0.39 31.472% * 81.5995% (0.99 5.41 175.63) = 68.355% kept O QE LYS+ 38 - HG2 LYS+ 38 2.51 +/- 0.46 68.100% * 17.4573% (0.26 4.45 212.38) = 31.643% kept QE LYS+ 102 - HG2 LYS+ 99 8.42 +/- 1.44 0.256% * 0.2325% (0.76 0.02 1.18) = 0.002% QE LYS+ 38 - HG2 LYS+ 99 8.62 +/- 1.24 0.101% * 0.2878% (0.95 0.02 0.02) = 0.001% HB2 PHE 97 - HG2 LYS+ 99 9.42 +/- 0.49 0.027% * 0.1038% (0.34 0.02 0.02) = 0.000% QE LYS+ 99 - HG2 LYS+ 38 9.36 +/- 0.85 0.031% * 0.0822% (0.27 0.02 0.02) = 0.000% QE LYS+ 102 - HG2 LYS+ 38 12.32 +/- 2.27 0.010% * 0.0634% (0.21 0.02 0.02) = 0.000% HB3 TRP 27 - HG2 LYS+ 99 18.35 +/- 0.52 0.000% * 0.1142% (0.38 0.02 0.02) = 0.000% HB2 PHE 97 - HG2 LYS+ 38 15.81 +/- 0.80 0.001% * 0.0283% (0.09 0.02 0.02) = 0.000% HB3 TRP 27 - HG2 LYS+ 38 17.05 +/- 1.19 0.001% * 0.0311% (0.10 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 3096 (4.38, 1.33, 26.01 ppm): 18 chemical-shift based assignments, quality = 0.835, support = 7.08, residual support = 175.6: O T HA LYS+ 99 - HG2 LYS+ 99 2.98 +/- 0.31 81.831% * 98.9579% (0.84 10.00 7.08 175.63) = 99.989% kept HA LEU 40 - HG2 LYS+ 99 4.34 +/- 0.43 8.834% * 0.0671% (0.57 1.00 0.02 16.08) = 0.007% HA ASN 35 - HG2 LYS+ 38 4.83 +/- 1.11 8.597% * 0.0305% (0.26 1.00 0.02 0.02) = 0.003% T HA LYS+ 99 - HG2 LYS+ 38 9.09 +/- 0.85 0.124% * 0.2697% (0.23 10.00 0.02 0.02) = 0.000% HA ASN 35 - HG2 LYS+ 99 9.21 +/- 1.20 0.151% * 0.1121% (0.95 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG2 LYS+ 38 8.50 +/- 0.35 0.171% * 0.0183% (0.15 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG2 LYS+ 38 15.15 +/- 4.70 0.246% * 0.0121% (0.10 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG2 LYS+ 99 13.01 +/- 0.98 0.014% * 0.1182% (1.00 1.00 0.02 0.02) = 0.000% HA SER 13 - HG2 LYS+ 38 17.13 +/- 4.40 0.026% * 0.0121% (0.10 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG2 LYS+ 99 16.94 +/- 1.03 0.003% * 0.0445% (0.38 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG2 LYS+ 99 21.96 +/- 0.46 0.001% * 0.1143% (0.97 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG2 LYS+ 38 19.44 +/- 1.60 0.002% * 0.0322% (0.27 1.00 0.02 0.02) = 0.000% HA SER 13 - HG2 LYS+ 99 20.83 +/- 1.45 0.001% * 0.0445% (0.38 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG2 LYS+ 99 21.93 +/- 0.51 0.001% * 0.0487% (0.41 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG2 LYS+ 99 22.85 +/- 0.50 0.000% * 0.0577% (0.49 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG2 LYS+ 38 26.66 +/- 1.96 0.000% * 0.0312% (0.26 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG2 LYS+ 38 25.75 +/- 2.78 0.000% * 0.0133% (0.11 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG2 LYS+ 38 29.65 +/- 1.31 0.000% * 0.0157% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 3097 (4.41, 3.81, 57.72 ppm): 20 chemical-shift based assignments, quality = 0.765, support = 0.0198, residual support = 0.315: HA LEU 40 - HA GLU- 100 4.73 +/- 0.82 54.799% * 5.0872% (0.80 1.00 0.02 0.02) = 92.183% kept HA SER 37 - HA LYS+ 38 5.07 +/- 0.32 34.932% * 0.2934% (0.05 1.00 0.02 8.72) = 3.389% kept HA SER 37 - HA GLU- 100 8.50 +/- 1.66 2.066% * 4.8552% (0.76 1.00 0.02 0.02) = 3.317% kept HA LEU 40 - HA LYS+ 38 6.56 +/- 0.53 7.210% * 0.3074% (0.05 1.00 0.02 0.02) = 0.733% HA VAL 42 - HA GLU- 100 10.61 +/- 0.69 0.360% * 1.4144% (0.22 1.00 0.02 0.02) = 0.168% T HA PRO 58 - HA GLU- 100 23.85 +/- 0.78 0.003% * 58.6465% (0.92 10.00 0.02 0.02) = 0.053% HA GLU- 15 - HA GLU- 100 16.66 +/- 1.71 0.026% * 6.0098% (0.95 1.00 0.02 0.02) = 0.052% HA GLU- 15 - HA LYS+ 38 14.46 +/- 3.07 0.244% * 0.3631% (0.06 1.00 0.02 0.02) = 0.029% HA GLN 17 - HA GLU- 100 18.46 +/- 1.15 0.013% * 4.8552% (0.76 1.00 0.02 0.02) = 0.021% HA SER 13 - HA GLU- 100 19.98 +/- 1.97 0.009% * 6.0098% (0.95 1.00 0.02 0.02) = 0.018% HA SER 13 - HA LYS+ 38 16.92 +/- 3.23 0.081% * 0.3631% (0.06 1.00 0.02 0.02) = 0.010% HA LEU 123 - HA GLU- 100 16.97 +/- 0.98 0.023% * 1.2573% (0.20 1.00 0.02 0.02) = 0.009% HA THR 46 - HA GLU- 100 23.74 +/- 0.78 0.003% * 5.3066% (0.84 1.00 0.02 0.02) = 0.005% HA VAL 42 - HA LYS+ 38 12.13 +/- 0.34 0.174% * 0.0855% (0.01 1.00 0.02 0.02) = 0.005% T HA PRO 58 - HA LYS+ 38 24.30 +/- 1.27 0.003% * 3.5438% (0.06 10.00 0.02 0.02) = 0.003% HA GLN 17 - HA LYS+ 38 17.30 +/- 2.18 0.030% * 0.2934% (0.05 1.00 0.02 0.02) = 0.003% HA ILE 56 - HA GLU- 100 23.84 +/- 0.60 0.003% * 0.8598% (0.14 1.00 0.02 0.02) = 0.001% HA LEU 123 - HA LYS+ 38 18.08 +/- 1.09 0.016% * 0.0760% (0.01 1.00 0.02 0.02) = 0.000% HA THR 46 - HA LYS+ 38 24.72 +/- 0.26 0.002% * 0.3207% (0.05 1.00 0.02 0.02) = 0.000% HA ILE 56 - HA LYS+ 38 25.10 +/- 0.66 0.002% * 0.0520% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 10 structures by 0.68 A, eliminated. Peak unassigned. Peak 3098 (8.85, 3.81, 57.72 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.86, residual support = 14.9: O HN GLY 101 - HA GLU- 100 3.25 +/- 0.21 96.964% * 99.9687% (1.00 3.86 14.95) = 99.999% kept HN GLY 101 - HA LYS+ 38 6.93 +/- 2.19 3.036% * 0.0313% (0.06 0.02 0.02) = 0.001% Distance limit 3.20 A violated in 0 structures by 0.10 A, kept. Peak 3099 (10.12, 3.81, 57.72 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 6.39, residual support = 75.9: O HN GLU- 100 - HA GLU- 100 2.19 +/- 0.04 98.826% * 99.9811% (0.84 6.39 75.93) = 100.000% kept HN GLU- 100 - HA LYS+ 38 5.50 +/- 1.68 1.174% * 0.0189% (0.05 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 3100 (4.00, 2.37, 29.04 ppm): 11 chemical-shift based assignments, quality = 0.754, support = 0.0199, residual support = 0.0199: T HA LYS+ 33 - HB2 GLU- 100 13.03 +/- 1.14 10.735% * 28.3278% (1.00 10.00 0.02 0.02) = 47.454% kept T HA GLN 32 - HB2 GLU- 100 12.16 +/- 1.24 20.105% * 8.7627% (0.31 10.00 0.02 0.02) = 27.493% kept HA VAL 70 - HB2 GLU- 100 10.96 +/- 0.63 30.101% * 2.3714% (0.84 1.00 0.02 0.02) = 11.139% kept T HA GLU- 29 - HB2 GLU- 100 17.59 +/- 1.20 1.887% * 27.8286% (0.98 10.00 0.02 0.02) = 8.194% kept HB2 SER 37 - HB2 GLU- 100 11.23 +/- 2.28 34.900% * 0.5618% (0.20 1.00 0.02 0.02) = 3.060% kept T HA GLN 116 - HB2 GLU- 100 22.21 +/- 0.68 0.534% * 23.7140% (0.84 10.00 0.02 0.02) = 1.977% kept HA VAL 18 - HB2 GLU- 100 18.32 +/- 0.75 1.414% * 2.7399% (0.97 1.00 0.02 0.02) = 0.605% HB2 SER 82 - HB2 GLU- 100 28.06 +/- 1.42 0.115% * 2.6208% (0.92 1.00 0.02 0.02) = 0.047% HA SER 48 - HB2 GLU- 100 31.04 +/- 0.57 0.062% * 1.6074% (0.57 1.00 0.02 0.02) = 0.016% HA ALA 88 - HB2 GLU- 100 30.59 +/- 0.73 0.069% * 0.9684% (0.34 1.00 0.02 0.02) = 0.010% HD2 PRO 52 - HB2 GLU- 100 30.23 +/- 0.68 0.077% * 0.4972% (0.18 1.00 0.02 0.02) = 0.006% Distance limit 3.30 A violated in 20 structures by 5.68 A, eliminated. Peak unassigned. Peak 3103 (1.31, 2.23, 38.95 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 5.31, residual support = 40.3: HG2 LYS+ 99 - HG2 GLU- 100 3.37 +/- 0.05 94.002% * 97.5124% (0.45 5.31 40.34) = 99.970% kept HG2 LYS+ 38 - HG2 GLU- 100 6.67 +/- 2.47 5.974% * 0.4634% (0.57 0.02 0.02) = 0.030% HB2 LEU 31 - HG2 GLU- 100 13.91 +/- 0.98 0.021% * 0.1434% (0.18 0.02 0.02) = 0.000% QG2 THR 77 - HG2 GLU- 100 22.00 +/- 0.65 0.001% * 0.8024% (0.98 0.02 0.02) = 0.000% QB ALA 88 - HG2 GLU- 100 27.46 +/- 1.02 0.000% * 0.7341% (0.90 0.02 0.02) = 0.000% QG2 THR 23 - HG2 GLU- 100 22.37 +/- 0.80 0.001% * 0.1620% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG2 GLU- 100 25.40 +/- 0.81 0.001% * 0.1822% (0.22 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.12 A, kept. Peak 3104 (1.31, 2.12, 38.95 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 4.12, residual support = 40.3: HG2 LYS+ 99 - HG3 GLU- 100 2.05 +/- 0.19 99.901% * 96.8132% (0.45 4.12 40.34) = 99.999% kept HG2 LYS+ 38 - HG3 GLU- 100 7.59 +/- 2.02 0.097% * 0.5937% (0.57 0.02 0.02) = 0.001% HB2 LEU 31 - HG3 GLU- 100 13.67 +/- 1.00 0.001% * 0.1837% (0.18 0.02 0.02) = 0.000% QG2 THR 77 - HG3 GLU- 100 20.98 +/- 0.42 0.000% * 1.0279% (0.98 0.02 0.02) = 0.000% QB ALA 88 - HG3 GLU- 100 26.50 +/- 0.80 0.000% * 0.9405% (0.90 0.02 0.02) = 0.000% QG2 THR 23 - HG3 GLU- 100 21.95 +/- 0.72 0.000% * 0.2075% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG3 GLU- 100 23.82 +/- 0.78 0.000% * 0.2335% (0.22 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 3105 (3.81, 2.12, 38.95 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 4.47, residual support = 75.9: O HA GLU- 100 - HG3 GLU- 100 2.96 +/- 0.24 96.801% * 98.8312% (1.00 4.47 75.93) = 99.997% kept HA LYS+ 38 - HG3 GLU- 100 6.05 +/- 1.85 3.199% * 0.0877% (0.20 0.02 0.02) = 0.003% HD2 PRO 58 - HG3 GLU- 100 25.25 +/- 0.30 0.000% * 0.4393% (0.99 0.02 0.02) = 0.000% HA VAL 83 - HG3 GLU- 100 25.83 +/- 0.86 0.000% * 0.4432% (1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HG3 GLU- 100 26.77 +/- 0.76 0.000% * 0.1987% (0.45 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.02 A, kept. Peak 3106 (10.11, 2.12, 38.95 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.33, residual support = 75.9: HN GLU- 100 - HG3 GLU- 100 2.67 +/- 0.17 100.000% *100.0000% (0.97 4.33 75.93) = 100.000% kept Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 3107 (10.12, 2.23, 38.95 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 6.52, residual support = 75.9: HN GLU- 100 - HG2 GLU- 100 3.63 +/- 0.47 100.000% *100.0000% (0.84 6.52 75.93) = 100.000% kept Distance limit 4.02 A violated in 0 structures by 0.01 A, kept. Peak 3108 (7.76, 1.81, 34.65 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 4.69, residual support = 160.3: O HN LYS+ 102 - QB LYS+ 102 2.35 +/- 0.20 99.565% * 98.4571% (1.00 4.69 160.30) = 99.999% kept HN THR 39 - HB VAL 41 7.28 +/- 1.17 0.295% * 0.1148% (0.27 0.02 0.19) = 0.000% HN LYS+ 102 - HB VAL 41 8.48 +/- 1.01 0.062% * 0.1888% (0.45 0.02 0.02) = 0.000% HN GLU- 36 - HB VAL 41 8.94 +/- 1.15 0.057% * 0.1826% (0.43 0.02 0.02) = 0.000% HN THR 39 - QB LYS+ 102 10.27 +/- 0.76 0.015% * 0.2554% (0.61 0.02 0.02) = 0.000% HN GLU- 36 - QB LYS+ 102 12.77 +/- 1.07 0.004% * 0.4064% (0.97 0.02 0.02) = 0.000% HD1 TRP 87 - HB VAL 41 17.54 +/- 1.24 0.001% * 0.1224% (0.29 0.02 0.02) = 0.000% HD1 TRP 87 - QB LYS+ 102 20.33 +/- 0.63 0.000% * 0.2724% (0.65 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 3109 (8.62, 1.81, 34.65 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.5, residual support = 22.4: HN ILE 103 - QB LYS+ 102 3.34 +/- 0.30 99.789% * 98.9540% (1.00 5.50 22.36) = 100.000% kept HN ILE 103 - HB VAL 41 10.00 +/- 1.08 0.197% * 0.1618% (0.45 0.02 0.02) = 0.000% HN GLY 109 - QB LYS+ 102 18.20 +/- 0.41 0.004% * 0.1894% (0.53 0.02 0.02) = 0.000% HN GLY 109 - HB VAL 41 17.89 +/- 0.83 0.005% * 0.0851% (0.24 0.02 0.02) = 0.000% HN GLN 90 - QB LYS+ 102 23.66 +/- 0.85 0.001% * 0.3405% (0.95 0.02 0.02) = 0.000% HN GLN 90 - HB VAL 41 21.42 +/- 1.49 0.002% * 0.1530% (0.43 0.02 0.02) = 0.000% HN SER 82 - HB VAL 41 20.36 +/- 0.66 0.002% * 0.0360% (0.10 0.02 0.02) = 0.000% HN SER 82 - QB LYS+ 102 25.04 +/- 1.22 0.001% * 0.0801% (0.22 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.04 A, kept. Peak 3110 (7.78, 1.45, 25.01 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 4.4, residual support = 160.3: HN LYS+ 102 - HG2 LYS+ 102 3.45 +/- 0.54 98.477% * 99.2085% (0.73 4.40 160.30) = 99.996% kept HN ASP- 105 - HG2 LYS+ 102 9.01 +/- 1.45 1.428% * 0.2331% (0.38 0.02 0.02) = 0.003% HN GLU- 36 - HG2 LYS+ 102 14.23 +/- 1.42 0.024% * 0.3267% (0.53 0.02 0.02) = 0.000% HN THR 39 - HG2 LYS+ 102 11.86 +/- 1.10 0.070% * 0.1088% (0.18 0.02 0.02) = 0.000% HD1 TRP 87 - HG2 LYS+ 102 23.21 +/- 1.04 0.002% * 0.1229% (0.20 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.08 A, kept. Peak 3111 (3.95, 4.28, 62.30 ppm): 20 chemical-shift based assignments, quality = 0.503, support = 0.0195, residual support = 0.0195: T QB SER 117 - HA ILE 103 13.29 +/- 0.59 17.666% * 7.5887% (0.34 10.00 0.02 0.02) = 49.136% kept HA LYS+ 121 - HA ILE 103 12.64 +/- 0.51 23.429% * 1.5282% (0.69 1.00 0.02 0.02) = 13.123% kept HB THR 94 - HA ILE 103 13.49 +/- 0.33 15.598% * 1.7002% (0.76 1.00 0.02 0.02) = 9.720% kept T QB SER 85 - HA ILE 103 23.16 +/- 0.85 0.629% * 19.9520% (0.90 10.00 0.02 0.02) = 4.597% kept HA ALA 120 - HA ILE 103 15.99 +/- 0.44 5.650% * 2.2050% (0.99 1.00 0.02 0.02) = 4.567% kept T QB SER 48 - HA ILE 103 23.48 +/- 0.35 0.560% * 19.2979% (0.87 10.00 0.02 0.02) = 3.963% kept HA2 GLY 16 - HA THR 39 14.20 +/- 1.37 13.363% * 0.6592% (0.30 1.00 0.02 0.02) = 3.229% kept T QB SER 117 - HA THR 39 19.05 +/- 0.64 1.984% * 2.5072% (0.11 10.00 0.02 0.02) = 1.823% kept T HA2 GLY 51 - HA ILE 103 26.27 +/- 0.28 0.285% * 13.4936% (0.61 10.00 0.02 0.02) = 1.408% kept HA LYS+ 65 - HA THR 39 15.83 +/- 0.84 6.247% * 0.6139% (0.28 1.00 0.02 0.02) = 1.406% kept HA LYS+ 65 - HA ILE 103 19.20 +/- 0.45 1.890% * 1.8582% (0.84 1.00 0.02 0.02) = 1.287% kept T HD2 PRO 52 - HA ILE 103 23.19 +/- 0.57 0.605% * 5.5474% (0.25 10.00 0.02 0.02) = 1.230% kept HA2 GLY 16 - HA ILE 103 20.19 +/- 1.17 1.466% * 1.9952% (0.90 1.00 0.02 0.02) = 1.072% kept HA LYS+ 121 - HA THR 39 16.15 +/- 1.16 5.713% * 0.5049% (0.23 1.00 0.02 0.02) = 1.057% kept HA ALA 120 - HA THR 39 17.77 +/- 1.22 3.185% * 0.7285% (0.33 1.00 0.02 0.02) = 0.851% T QB SER 48 - HA THR 39 27.20 +/- 0.45 0.234% * 6.3756% (0.29 10.00 0.02 0.02) = 0.547% T QB SER 85 - HA THR 39 27.79 +/- 0.79 0.210% * 6.5917% (0.30 10.00 0.02 0.02) = 0.506% HB THR 94 - HA THR 39 21.22 +/- 0.30 1.033% * 0.5617% (0.25 1.00 0.02 0.02) = 0.213% T HA2 GLY 51 - HA THR 39 31.35 +/- 0.29 0.099% * 4.4580% (0.20 10.00 0.02 0.02) = 0.162% T HD2 PRO 52 - HA THR 39 29.16 +/- 0.53 0.153% * 1.8327% (0.08 10.00 0.02 0.02) = 0.103% Distance limit 3.05 A violated in 20 structures by 6.92 A, eliminated. Peak unassigned. Peak 3113 (9.38, 4.28, 62.30 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 6.91, residual support = 39.0: O HN LEU 104 - HA ILE 103 2.18 +/- 0.01 99.984% * 99.6527% (0.92 6.91 38.98) = 100.000% kept HN LEU 104 - HA THR 39 10.98 +/- 0.32 0.006% * 0.0953% (0.30 0.02 0.02) = 0.000% HN PHE 72 - HA THR 39 10.51 +/- 0.41 0.008% * 0.0626% (0.20 0.02 0.02) = 0.000% HN PHE 72 - HA ILE 103 14.05 +/- 0.26 0.001% * 0.1895% (0.61 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 3114 (7.75, 4.28, 62.30 ppm): 14 chemical-shift based assignments, quality = 0.343, support = 3.91, residual support = 38.1: O HN THR 39 - HA THR 39 2.78 +/- 0.05 96.722% * 33.9046% (0.33 3.92 38.95) = 95.172% kept HN LYS+ 102 - HA ILE 103 5.10 +/- 0.19 2.615% * 63.5820% (0.65 3.72 22.36) = 4.825% kept HN GLU- 36 - HA THR 39 7.77 +/- 1.39 0.493% * 0.1457% (0.28 0.02 0.15) = 0.002% HN LYS+ 102 - HA THR 39 8.35 +/- 0.52 0.144% * 0.1129% (0.21 0.02 0.02) = 0.000% HN THR 39 - HA ILE 103 12.15 +/- 0.46 0.014% * 0.5234% (0.99 0.02 0.02) = 0.000% HN GLU- 36 - HA ILE 103 14.96 +/- 0.64 0.004% * 0.4411% (0.84 0.02 0.02) = 0.000% HD1 TRP 87 - HA ILE 103 18.55 +/- 0.74 0.001% * 0.5269% (1.00 0.02 0.02) = 0.000% HN TRP 27 - HA ILE 103 18.19 +/- 0.82 0.001% * 0.2570% (0.49 0.02 0.02) = 0.000% HN TRP 27 - HA THR 39 17.71 +/- 0.90 0.002% * 0.0849% (0.16 0.02 0.02) = 0.000% HN ALA 61 - HA ILE 103 17.64 +/- 0.40 0.002% * 0.0815% (0.15 0.02 0.02) = 0.000% HN ALA 91 - HA ILE 103 21.25 +/- 1.32 0.001% * 0.1045% (0.20 0.02 0.02) = 0.000% HD1 TRP 87 - HA THR 39 24.96 +/- 1.06 0.000% * 0.1741% (0.33 0.02 0.02) = 0.000% HN ALA 61 - HA THR 39 19.06 +/- 0.56 0.001% * 0.0269% (0.05 0.02 0.02) = 0.000% HN ALA 91 - HA THR 39 28.38 +/- 1.28 0.000% * 0.0345% (0.07 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 3115 (0.69, 4.28, 62.30 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 3.48, residual support = 29.1: T QD1 LEU 98 - HA ILE 103 2.93 +/- 0.38 99.824% * 99.6453% (0.41 10.00 3.48 29.09) = 100.000% kept QD1 LEU 98 - HA THR 39 9.53 +/- 0.72 0.149% * 0.0329% (0.14 1.00 0.02 0.02) = 0.000% QG2 ILE 19 - HA ILE 103 15.00 +/- 0.73 0.007% * 0.2418% (1.00 1.00 0.02 0.02) = 0.000% QG2 ILE 19 - HA THR 39 12.62 +/- 0.58 0.020% * 0.0799% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 1 structures by 0.05 A, kept. Peak 3116 (7.78, 0.98, 18.17 ppm): 5 chemical-shift based assignments, quality = 0.379, support = 2.94, residual support = 5.66: HN ASP- 105 - QG2 ILE 103 2.67 +/- 0.28 99.512% * 30.6891% (0.38 2.94 5.48) = 98.949% kept HN LYS+ 102 - QG2 ILE 103 6.65 +/- 0.15 0.471% * 68.8104% (0.73 3.40 22.36) = 1.051% kept HN GLU- 36 - QG2 ILE 103 15.12 +/- 0.57 0.003% * 0.2928% (0.53 0.02 0.02) = 0.000% HN THR 39 - QG2 ILE 103 12.82 +/- 0.46 0.009% * 0.0975% (0.18 0.02 0.02) = 0.000% HD1 TRP 87 - QG2 ILE 103 15.03 +/- 0.87 0.004% * 0.1102% (0.20 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 3117 (9.39, 0.98, 18.17 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 6.65, residual support = 39.0: HN LEU 104 - QG2 ILE 103 3.07 +/- 0.10 99.986% * 99.9413% (0.90 6.65 38.98) = 100.000% kept HN PHE 72 - QG2 ILE 103 13.60 +/- 0.32 0.014% * 0.0587% (0.18 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 3118 (8.62, 1.86, 38.31 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.76, residual support = 138.4: O HN ILE 103 - HB ILE 103 2.07 +/- 0.03 99.999% * 99.5011% (1.00 6.76 138.44) = 100.000% kept HN GLY 109 - HB ILE 103 15.41 +/- 0.47 0.001% * 0.1549% (0.53 0.02 0.02) = 0.000% HN GLN 90 - HB ILE 103 21.42 +/- 0.90 0.000% * 0.2785% (0.95 0.02 0.02) = 0.000% HN SER 82 - HB ILE 103 24.33 +/- 1.50 0.000% * 0.0655% (0.22 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 3119 (4.31, 1.82, 28.60 ppm): 9 chemical-shift based assignments, quality = 0.2, support = 5.98, residual support = 138.4: O T HA ILE 103 - HG12 ILE 103 2.33 +/- 0.26 99.761% * 97.9216% (0.20 10.00 5.98 138.44) = 99.999% kept HA LEU 104 - HG12 ILE 103 6.49 +/- 0.20 0.230% * 0.3001% (0.61 1.00 0.02 38.98) = 0.001% HA ASP- 44 - HG12 ILE 103 11.23 +/- 0.77 0.008% * 0.1614% (0.33 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HG12 ILE 103 21.33 +/- 1.03 0.000% * 0.3918% (0.80 1.00 0.02 0.02) = 0.000% HB THR 77 - HG12 ILE 103 19.52 +/- 0.55 0.000% * 0.1340% (0.27 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HG12 ILE 103 24.70 +/- 1.42 0.000% * 0.3918% (0.80 1.00 0.02 0.02) = 0.000% HA SER 85 - HG12 ILE 103 23.28 +/- 0.72 0.000% * 0.1340% (0.27 1.00 0.02 0.02) = 0.000% HA ALA 12 - HG12 ILE 103 28.68 +/- 2.01 0.000% * 0.3892% (0.79 1.00 0.02 0.02) = 0.000% HA MET 11 - HG12 ILE 103 29.67 +/- 2.45 0.000% * 0.1761% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 3120 (8.62, 1.82, 28.60 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 6.95, residual support = 138.4: HN ILE 103 - HG12 ILE 103 3.13 +/- 0.22 99.987% * 99.5145% (0.80 6.95 138.44) = 100.000% kept HN GLY 109 - HG12 ILE 103 14.78 +/- 0.57 0.011% * 0.1507% (0.42 0.02 0.02) = 0.000% HN GLN 90 - HG12 ILE 103 20.11 +/- 0.99 0.002% * 0.2710% (0.76 0.02 0.02) = 0.000% HN SER 82 - HG12 ILE 103 22.31 +/- 1.36 0.001% * 0.0638% (0.18 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.05 A, kept. Peak 3121 (1.18, 1.82, 28.60 ppm): 6 chemical-shift based assignments, quality = 0.581, support = 4.3, residual support = 138.4: O T HG13 ILE 103 - HG12 ILE 103 1.75 +/- 0.00 99.990% * 99.2748% (0.58 10.00 4.30 138.44) = 100.000% kept QG2 THR 94 - HG12 ILE 103 8.46 +/- 0.31 0.008% * 0.1045% (0.61 1.00 0.02 0.02) = 0.000% T HB3 LEU 71 - HG12 ILE 103 13.66 +/- 0.45 0.000% * 0.4220% (0.25 10.00 0.02 0.02) = 0.000% QG2 VAL 107 - HG12 ILE 103 11.28 +/- 0.52 0.001% * 0.0380% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HG12 ILE 103 21.76 +/- 0.70 0.000% * 0.1095% (0.64 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG12 ILE 103 22.44 +/- 1.23 0.000% * 0.0513% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 3122 (0.98, 1.82, 28.60 ppm): 8 chemical-shift based assignments, quality = 0.468, support = 4.76, residual support = 138.4: O T QD1 ILE 103 - HG12 ILE 103 2.15 +/- 0.01 89.480% * 32.5765% (0.39 10.00 4.62 138.44) = 80.843% kept O T QG2 ILE 103 - HG12 ILE 103 3.11 +/- 0.16 10.344% * 66.7776% (0.80 10.00 5.35 138.44) = 19.157% kept QD2 LEU 40 - HG12 ILE 103 6.24 +/- 0.48 0.168% * 0.0633% (0.76 1.00 0.02 0.02) = 0.000% T QD2 LEU 71 - HG12 ILE 103 13.58 +/- 0.39 0.001% * 0.4059% (0.49 10.00 0.02 0.02) = 0.000% QD1 LEU 67 - HG12 ILE 103 11.56 +/- 1.46 0.005% * 0.0646% (0.77 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG12 ILE 103 13.49 +/- 0.62 0.002% * 0.0251% (0.30 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HG12 ILE 103 14.72 +/- 0.61 0.001% * 0.0207% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG12 ILE 103 18.08 +/- 0.65 0.000% * 0.0663% (0.79 1.00 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 3123 (0.70, 1.82, 28.60 ppm): 2 chemical-shift based assignments, quality = 0.718, support = 5.25, residual support = 29.1: QD1 LEU 98 - HG12 ILE 103 2.09 +/- 0.48 99.998% * 99.7259% (0.72 5.25 29.09) = 100.000% kept QG2 ILE 19 - HG12 ILE 103 14.62 +/- 0.89 0.002% * 0.2741% (0.52 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 3124 (0.95, 1.16, 28.60 ppm): 5 chemical-shift based assignments, quality = 0.748, support = 4.06, residual support = 138.4: O QD1 ILE 103 - HG13 ILE 103 2.15 +/- 0.01 61.554% * 79.5694% (0.84 3.97 138.44) = 86.726% kept O QG2 ILE 103 - HG13 ILE 103 2.34 +/- 0.14 38.444% * 19.4989% (0.18 4.64 138.44) = 13.273% kept QG2 ILE 119 - HG13 ILE 103 14.04 +/- 0.34 0.001% * 0.4633% (0.97 0.02 0.02) = 0.000% QD2 LEU 71 - HG13 ILE 103 13.93 +/- 0.45 0.001% * 0.3486% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG13 ILE 103 17.49 +/- 0.31 0.000% * 0.1197% (0.25 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 3125 (0.70, 1.16, 28.60 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 2.05, residual support = 29.1: QD1 LEU 98 - HG13 ILE 103 2.47 +/- 0.56 99.994% * 99.3023% (0.90 2.05 29.09) = 100.000% kept QG2 ILE 19 - HG13 ILE 103 14.74 +/- 0.71 0.006% * 0.6977% (0.65 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.01 A, kept. Peak 3126 (7.17, 0.96, 13.94 ppm): 4 chemical-shift based assignments, quality = 0.546, support = 0.02, residual support = 0.02: QD PHE 59 - QD1 ILE 103 11.59 +/- 0.35 41.261% * 17.5479% (0.45 0.02 0.02) = 36.244% kept HD1 TRP 27 - QD1 ILE 103 11.68 +/- 1.19 40.406% * 17.5479% (0.45 0.02 0.02) = 35.493% kept HE21 GLN 30 - QD1 ILE 103 13.61 +/- 1.06 15.647% * 30.1124% (0.77 0.02 0.02) = 23.585% kept HH2 TRP 49 - QD1 ILE 103 18.79 +/- 1.31 2.686% * 34.7918% (0.89 0.02 0.02) = 4.678% kept Distance limit 3.90 A violated in 20 structures by 6.01 A, eliminated. Peak unassigned. Peak 3127 (7.70, 0.96, 13.94 ppm): 6 chemical-shift based assignments, quality = 0.571, support = 0.02, residual support = 0.02: HE3 TRP 87 - QD1 ILE 103 13.55 +/- 0.77 33.008% * 16.9137% (0.52 0.02 0.02) = 34.365% kept HN TRP 87 - QD1 ILE 103 15.25 +/- 0.73 16.176% * 21.6935% (0.67 0.02 0.02) = 21.600% kept HD21 ASN 69 - QD1 ILE 103 15.51 +/- 1.26 16.004% * 20.5212% (0.63 0.02 0.02) = 20.215% kept HN GLN 17 - QD1 ILE 103 17.61 +/- 0.72 6.997% * 25.9142% (0.80 0.02 0.02) = 11.161% kept HN ALA 61 - QD1 ILE 103 15.92 +/- 0.40 12.483% * 8.3063% (0.26 0.02 0.02) = 6.382% kept HN ALA 91 - QD1 ILE 103 15.74 +/- 1.34 15.333% * 6.6512% (0.21 0.02 0.02) = 6.277% kept Distance limit 3.56 A violated in 20 structures by 7.66 A, eliminated. Peak unassigned. Peak 3128 (8.62, 0.96, 13.94 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.7, residual support = 138.4: HN ILE 103 - QD1 ILE 103 3.22 +/- 0.59 99.905% * 99.4091% (0.92 5.70 138.44) = 100.000% kept HN GLY 109 - QD1 ILE 103 11.74 +/- 0.57 0.078% * 0.1834% (0.49 0.02 0.02) = 0.000% HN GLN 90 - QD1 ILE 103 15.89 +/- 0.96 0.013% * 0.3298% (0.87 0.02 0.02) = 0.000% HN SER 82 - QD1 ILE 103 18.12 +/- 1.28 0.005% * 0.0776% (0.21 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.03 A, kept. Peak 3129 (4.29, 1.16, 28.60 ppm): 12 chemical-shift based assignments, quality = 0.726, support = 5.4, residual support = 138.4: O HA ILE 103 - HG13 ILE 103 2.74 +/- 0.41 99.236% * 96.6837% (0.73 5.40 138.44) = 99.999% kept HA LEU 104 - HG13 ILE 103 6.40 +/- 0.30 0.695% * 0.1372% (0.28 0.02 38.98) = 0.001% HA ASP- 44 - HG13 ILE 103 10.32 +/- 0.44 0.055% * 0.4424% (0.90 0.02 0.02) = 0.000% HA THR 39 - HG13 ILE 103 13.31 +/- 0.53 0.010% * 0.1372% (0.28 0.02 0.02) = 0.000% HB THR 77 - HG13 ILE 103 18.67 +/- 0.51 0.001% * 0.4120% (0.84 0.02 0.02) = 0.000% HA ASP- 86 - HG13 ILE 103 20.99 +/- 1.16 0.001% * 0.3582% (0.73 0.02 0.02) = 0.000% HA SER 85 - HG13 ILE 103 22.73 +/- 0.80 0.000% * 0.4120% (0.84 0.02 0.02) = 0.000% HA GLU- 79 - HG13 ILE 103 22.48 +/- 1.32 0.001% * 0.1683% (0.34 0.02 0.02) = 0.000% HA GLU- 14 - HG13 ILE 103 24.98 +/- 0.82 0.000% * 0.3191% (0.65 0.02 0.02) = 0.000% HA MET 11 - HG13 ILE 103 30.31 +/- 1.97 0.000% * 0.4554% (0.92 0.02 0.02) = 0.000% HA ALA 12 - HG13 ILE 103 29.16 +/- 1.44 0.000% * 0.3770% (0.76 0.02 0.02) = 0.000% HA1 GLY 51 - HG13 ILE 103 24.39 +/- 0.59 0.000% * 0.0976% (0.20 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 3130 (8.62, 1.16, 28.60 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.26, residual support = 138.4: HN ILE 103 - HG13 ILE 103 4.11 +/- 0.12 99.892% * 99.4611% (1.00 6.26 138.44) = 100.000% kept HN GLY 109 - HG13 ILE 103 13.32 +/- 0.52 0.093% * 0.1673% (0.53 0.02 0.02) = 0.000% HN GLN 90 - HG13 ILE 103 19.14 +/- 0.91 0.011% * 0.3008% (0.95 0.02 0.02) = 0.000% HN SER 82 - HG13 ILE 103 22.01 +/- 1.34 0.005% * 0.0708% (0.22 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.27 A, kept. Peak 3131 (8.60, 0.98, 18.17 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 6.33, residual support = 138.4: HN ILE 103 - QG2 ILE 103 3.50 +/- 0.04 99.897% * 99.2360% (0.69 6.33 138.44) = 100.000% kept HN GLY 109 - QG2 ILE 103 11.23 +/- 0.37 0.094% * 0.4404% (0.97 0.02 0.02) = 0.000% HN GLN 90 - QG2 ILE 103 17.12 +/- 0.66 0.007% * 0.2221% (0.49 0.02 0.02) = 0.000% HE1 HIS 22 - QG2 ILE 103 22.13 +/- 0.70 0.002% * 0.1016% (0.22 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.03 A, kept. Peak 3132 (4.62, 1.86, 38.31 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 4.73, residual support = 22.4: HA LYS+ 102 - HB ILE 103 4.25 +/- 0.06 99.965% * 98.7523% (0.38 4.73 22.36) = 100.000% kept HA ALA 20 - HB ILE 103 20.73 +/- 0.71 0.008% * 1.0274% (0.92 0.02 0.02) = 0.000% HA LEU 71 - HB ILE 103 16.75 +/- 0.26 0.027% * 0.2203% (0.20 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.28 A, kept. Peak 3133 (2.98, 1.04, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.821, support = 4.73, residual support = 17.8: T HB2 PHE 97 - HB2 LEU 104 3.41 +/- 0.38 90.976% * 99.7054% (0.82 10.00 4.73 17.78) = 99.997% kept QE LYS+ 99 - HB2 LEU 104 5.56 +/- 0.66 8.489% * 0.0263% (0.22 1.00 0.02 19.55) = 0.002% QE LYS+ 106 - HB2 LEU 104 8.37 +/- 0.90 0.509% * 0.0945% (0.78 1.00 0.02 0.02) = 0.001% HB3 PHE 60 - HB2 LEU 104 14.30 +/- 0.86 0.020% * 0.0765% (0.63 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HB2 LEU 104 17.78 +/- 0.54 0.005% * 0.0973% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.05 A, kept. Peak 3134 (7.80, 1.04, 43.48 ppm): 2 chemical-shift based assignments, quality = 0.821, support = 6.57, residual support = 36.3: HN ASP- 105 - HB2 LEU 104 2.86 +/- 0.13 100.000% * 99.8795% (0.82 6.57 36.29) = 100.000% kept HN ALA 88 - HB2 LEU 104 26.35 +/- 0.61 0.000% * 0.1205% (0.33 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 3135 (9.36, 1.04, 43.48 ppm): 2 chemical-shift based assignments, quality = 0.357, support = 7.38, residual support = 219.5: O HN LEU 104 - HB2 LEU 104 2.37 +/- 0.06 99.997% * 99.3469% (0.36 7.38 219.54) = 100.000% kept HN PHE 72 - HB2 LEU 104 13.36 +/- 0.35 0.003% * 0.6531% (0.87 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 3136 (9.38, 0.86, 43.48 ppm): 2 chemical-shift based assignments, quality = 0.705, support = 6.85, residual support = 219.5: O HN LEU 104 - HB3 LEU 104 3.57 +/- 0.02 99.980% * 99.8087% (0.71 6.85 219.54) = 100.000% kept HN PHE 72 - HB3 LEU 104 14.81 +/- 0.42 0.020% * 0.1913% (0.46 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 3137 (9.38, 1.53, 26.82 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 7.42, residual support = 219.5: HN LEU 104 - HG LEU 104 2.93 +/- 0.30 99.988% * 99.8232% (0.92 7.42 219.54) = 100.000% kept HN PHE 72 - HG LEU 104 13.45 +/- 0.64 0.012% * 0.1768% (0.61 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.03 A, kept. Peak 3138 (8.33, 1.53, 26.82 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 1.5, residual support = 19.5: HN LYS+ 99 - HG LEU 104 2.39 +/- 0.58 98.435% * 96.3289% (0.98 1.50 19.55) = 99.978% kept HE1 HIS 122 - HG LEU 104 7.68 +/- 3.67 1.564% * 1.3074% (1.00 0.02 0.02) = 0.022% HN GLN 30 - HG LEU 104 17.85 +/- 1.00 0.001% * 0.5875% (0.45 0.02 0.02) = 0.000% HN GLU- 14 - HG LEU 104 22.75 +/- 1.34 0.000% * 1.2844% (0.98 0.02 0.02) = 0.000% HN ASP- 86 - HG LEU 104 26.44 +/- 0.77 0.000% * 0.4918% (0.38 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.01 A, kept. Peak 3140 (9.36, 0.60, 26.08 ppm): 6 chemical-shift based assignments, quality = 0.39, support = 6.78, residual support = 213.9: HN LEU 104 - QD1 LEU 104 4.15 +/- 0.10 86.536% * 77.7659% (0.40 6.85 219.54) = 96.990% kept HN PHE 72 - QD1 LEU 73 6.02 +/- 0.30 9.699% * 21.4984% (0.18 4.24 31.39) = 3.005% kept HN PHE 72 - QD1 LEU 63 7.96 +/- 0.30 1.771% * 0.1014% (0.18 0.02 19.00) = 0.003% HN PHE 72 - QD1 LEU 104 11.69 +/- 0.41 0.178% * 0.5507% (0.96 0.02 0.02) = 0.001% HN LEU 104 - QD1 LEU 63 8.18 +/- 0.52 1.611% * 0.0418% (0.07 0.02 0.02) = 0.001% HN LEU 104 - QD1 LEU 73 11.51 +/- 0.62 0.205% * 0.0418% (0.07 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.27 A, kept. Peak 3141 (1.75, 0.60, 26.08 ppm): 12 chemical-shift based assignments, quality = 0.397, support = 3.35, residual support = 19.6: T HB2 LYS+ 99 - QD1 LEU 104 2.00 +/- 0.22 99.393% * 97.1108% (0.40 10.00 3.35 19.55) = 100.000% kept HB VAL 43 - QD1 LEU 73 5.22 +/- 0.76 0.540% * 0.0229% (0.09 1.00 0.02 8.37) = 0.000% T HB VAL 43 - QD1 LEU 104 11.19 +/- 0.26 0.004% * 1.2428% (0.51 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - QD1 LEU 63 9.43 +/- 0.97 0.015% * 0.1789% (0.07 10.00 0.02 0.02) = 0.000% HB VAL 43 - QD1 LEU 63 7.63 +/- 0.22 0.039% * 0.0229% (0.09 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - QD1 LEU 73 12.02 +/- 0.69 0.004% * 0.1789% (0.07 10.00 0.02 0.02) = 0.000% T HB ILE 89 - QD1 LEU 104 21.39 +/- 0.38 0.000% * 1.0590% (0.43 10.00 0.02 0.02) = 0.000% HB ILE 89 - QD1 LEU 73 12.51 +/- 0.72 0.002% * 0.0195% (0.08 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD1 LEU 73 14.60 +/- 0.66 0.001% * 0.0195% (0.08 1.00 0.02 0.02) = 0.000% HB ILE 89 - QD1 LEU 63 15.82 +/- 0.37 0.001% * 0.0195% (0.08 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD1 LEU 104 24.64 +/- 0.72 0.000% * 0.1059% (0.43 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD1 LEU 63 19.14 +/- 0.69 0.000% * 0.0195% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 3142 (1.76, 0.73, 22.45 ppm): 12 chemical-shift based assignments, quality = 0.897, support = 2.0, residual support = 19.6: HB2 LYS+ 99 - QD2 LEU 104 2.53 +/- 0.40 96.533% * 87.1245% (0.90 1.00 2.00 19.55) = 99.993% kept T HB VAL 43 - QG1 VAL 41 6.78 +/- 0.55 0.400% * 0.5036% (0.05 10.00 0.02 1.89) = 0.002% T HB VAL 43 - QD2 LEU 104 10.74 +/- 0.53 0.021% * 9.3754% (0.97 10.00 0.02 0.02) = 0.002% T HB VAL 43 - QG2 VAL 18 9.20 +/- 0.62 0.064% * 1.4406% (0.15 10.00 0.02 0.02) = 0.001% HB3 GLN 17 - QG2 VAL 18 5.18 +/- 0.64 2.222% * 0.0372% (0.04 1.00 0.02 51.13) = 0.001% HB2 LYS+ 99 - QG1 VAL 41 6.08 +/- 0.55 0.745% * 0.0468% (0.05 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QG2 VAL 18 14.36 +/- 0.82 0.004% * 0.1339% (0.14 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QG2 VAL 18 16.18 +/- 0.70 0.002% * 0.1378% (0.14 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD2 LEU 104 18.34 +/- 0.77 0.001% * 0.2422% (0.25 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD2 LEU 104 24.15 +/- 0.89 0.000% * 0.8968% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG1 VAL 41 13.36 +/- 0.78 0.007% * 0.0130% (0.01 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QG1 VAL 41 19.67 +/- 0.63 0.001% * 0.0482% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.07 A, kept. Peak 3144 (1.87, 2.23, 47.73 ppm): 13 chemical-shift based assignments, quality = 0.723, support = 3.0, residual support = 39.8: O T HB3 ASP- 105 - HB2 ASP- 105 1.75 +/- 0.00 99.761% * 98.4679% (0.72 10.00 3.00 39.80) = 100.000% kept QB LYS+ 106 - HB2 ASP- 105 4.84 +/- 0.17 0.230% * 0.1263% (0.93 1.00 0.02 20.18) = 0.000% HB ILE 103 - HB2 ASP- 105 8.49 +/- 0.22 0.008% * 0.0885% (0.65 1.00 0.02 5.48) = 0.000% T HB2 MET 92 - HB2 ASP- 105 15.92 +/- 0.45 0.000% * 0.4836% (0.36 10.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 ASP- 105 13.44 +/- 0.44 0.001% * 0.1118% (0.82 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 ASP- 105 17.20 +/- 0.83 0.000% * 0.0936% (0.69 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 ASP- 105 17.45 +/- 1.49 0.000% * 0.0834% (0.61 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 ASP- 105 18.57 +/- 0.62 0.000% * 0.1118% (0.82 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 ASP- 105 18.86 +/- 0.78 0.000% * 0.0678% (0.50 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 ASP- 105 16.42 +/- 0.56 0.000% * 0.0287% (0.21 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 ASP- 105 21.02 +/- 0.66 0.000% * 0.0936% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 ASP- 105 23.04 +/- 0.31 0.000% * 0.1189% (0.87 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 ASP- 105 25.01 +/- 0.48 0.000% * 0.1243% (0.91 1.00 0.02 0.02) = 0.000% Distance limit 2.45 A violated in 0 structures by 0.00 A, kept. Peak 3145 (0.25, 2.23, 47.73 ppm): 1 chemical-shift based assignment, quality = 0.536, support = 1.5, residual support = 5.58: T QG2 THR 118 - HB2 ASP- 105 2.60 +/- 0.51 100.000% *100.0000% (0.54 10.00 1.50 5.58) = 100.000% kept Distance limit 3.20 A violated in 0 structures by 0.01 A, kept. Peak 3146 (0.25, 1.86, 47.73 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 1.5, residual support = 5.58: T QG2 THR 118 - HB3 ASP- 105 3.04 +/- 0.42 100.000% *100.0000% (0.57 10.00 1.50 5.58) = 100.000% kept Distance limit 3.41 A violated in 0 structures by 0.02 A, kept. Peak 3147 (2.98, 2.23, 47.73 ppm): 5 chemical-shift based assignments, quality = 0.89, support = 4.53, residual support = 55.9: HB2 PHE 97 - HB2 ASP- 105 3.71 +/- 0.32 86.840% * 57.6559% (0.89 4.64 59.66) = 90.355% kept QE LYS+ 106 - HB2 ASP- 105 6.06 +/- 1.14 12.771% * 41.8449% (0.85 3.55 20.18) = 9.644% kept QE LYS+ 99 - HB2 ASP- 105 9.73 +/- 0.73 0.309% * 0.0656% (0.24 0.02 0.02) = 0.000% HB3 PHE 60 - HB2 ASP- 105 12.51 +/- 0.78 0.074% * 0.1909% (0.69 0.02 0.02) = 0.000% HB3 TRP 27 - HB2 ASP- 105 18.92 +/- 0.50 0.006% * 0.2427% (0.87 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.04 A, kept. Peak 3148 (3.00, 1.86, 47.73 ppm): 7 chemical-shift based assignments, quality = 0.862, support = 3.75, residual support = 59.2: T HB2 PHE 97 - HB3 ASP- 105 3.09 +/- 0.31 97.254% * 67.7091% (0.87 10.00 3.76 59.66) = 98.875% kept T QE LYS+ 106 - HB3 ASP- 105 6.97 +/- 1.09 2.334% * 32.0903% (0.41 10.00 3.43 20.18) = 1.124% kept QE LYS+ 99 - HB3 ASP- 105 8.26 +/- 0.76 0.311% * 0.0567% (0.73 1.00 0.02 0.02) = 0.000% QE LYS+ 102 - HB3 ASP- 105 10.60 +/- 0.65 0.074% * 0.0195% (0.25 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HB3 ASP- 105 12.95 +/- 0.90 0.020% * 0.0195% (0.25 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HB3 ASP- 105 16.37 +/- 1.15 0.005% * 0.0350% (0.45 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HB3 ASP- 105 18.81 +/- 0.62 0.002% * 0.0700% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 3149 (4.79, 1.86, 47.73 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 3.0, residual support = 39.8: O T HA ASP- 105 - HB3 ASP- 105 2.97 +/- 0.05 99.999% * 99.8608% (0.87 10.00 3.00 39.80) = 100.000% kept HB THR 23 - HB3 ASP- 105 25.72 +/- 0.56 0.000% * 0.0698% (0.61 1.00 0.02 0.02) = 0.000% HA LEU 80 - HB3 ASP- 105 25.02 +/- 0.47 0.000% * 0.0516% (0.45 1.00 0.02 0.02) = 0.000% HA THR 23 - HB3 ASP- 105 24.29 +/- 0.48 0.000% * 0.0178% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 3150 (7.80, 1.86, 47.73 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 4.39, residual support = 39.8: O HN ASP- 105 - HB3 ASP- 105 2.93 +/- 0.13 100.000% * 99.8196% (0.95 4.39 39.80) = 100.000% kept HN ALA 88 - HB3 ASP- 105 25.45 +/- 0.45 0.000% * 0.1804% (0.38 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 3151 (8.99, 1.86, 47.73 ppm): 2 chemical-shift based assignments, quality = 0.175, support = 3.61, residual support = 20.2: HN LYS+ 106 - HB3 ASP- 105 3.74 +/- 0.11 99.650% * 99.5144% (0.18 3.61 20.18) = 99.998% kept HN VAL 41 - HB3 ASP- 105 9.67 +/- 0.32 0.350% * 0.4856% (0.15 0.02 0.02) = 0.002% Distance limit 3.77 A violated in 0 structures by 0.03 A, kept. Peak 3152 (7.13, 2.23, 47.73 ppm): 3 chemical-shift based assignments, quality = 0.873, support = 3.42, residual support = 59.7: QD PHE 97 - HB2 ASP- 105 3.25 +/- 0.87 99.996% * 99.3142% (0.87 3.42 59.66) = 100.000% kept HZ3 TRP 87 - HB2 ASP- 105 22.60 +/- 1.34 0.002% * 0.5457% (0.82 0.02 0.02) = 0.000% HE3 TRP 49 - HB2 ASP- 105 23.29 +/- 1.01 0.002% * 0.1401% (0.21 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.04 A, kept. Peak 3153 (7.80, 2.23, 47.73 ppm): 2 chemical-shift based assignments, quality = 0.895, support = 4.51, residual support = 39.8: O HN ASP- 105 - HB2 ASP- 105 3.72 +/- 0.09 99.999% * 99.8244% (0.89 4.51 39.80) = 100.000% kept HN ALA 88 - HB2 ASP- 105 24.48 +/- 0.58 0.001% * 0.1756% (0.36 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 3154 (8.99, 2.23, 47.73 ppm): 2 chemical-shift based assignments, quality = 0.166, support = 3.62, residual support = 20.2: HN LYS+ 106 - HB2 ASP- 105 2.28 +/- 0.16 99.990% * 99.5155% (0.17 3.62 20.18) = 100.000% kept HN VAL 41 - HB2 ASP- 105 10.77 +/- 0.25 0.010% * 0.4845% (0.15 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 3155 (5.30, 5.63, 56.31 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 1.08, residual support = 2.16: T HA MET 96 - HA LYS+ 106 2.97 +/- 0.30 99.966% * 99.9199% (0.87 10.00 1.08 2.16) = 100.000% kept HA PHE 72 - HA LYS+ 106 11.46 +/- 0.27 0.034% * 0.0801% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 3156 (7.15, 5.63, 56.31 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 3.95, residual support = 10.5: QD PHE 97 - HA LYS+ 106 3.34 +/- 0.70 99.995% * 99.5776% (0.45 3.95 10.52) = 100.000% kept HZ3 TRP 87 - HA LYS+ 106 19.13 +/- 1.15 0.005% * 0.4224% (0.38 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.07 A, kept. Peak 3157 (8.40, 5.63, 56.31 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 3.01, residual support = 10.5: HN PHE 97 - HA LYS+ 106 3.18 +/- 0.27 99.799% * 99.1380% (0.90 3.01 10.52) = 99.999% kept HN LEU 115 - HA LYS+ 106 9.35 +/- 0.19 0.171% * 0.6580% (0.90 0.02 0.02) = 0.001% HN ASP- 113 - HA LYS+ 106 12.48 +/- 0.26 0.030% * 0.2040% (0.28 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 3158 (8.98, 5.63, 56.31 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 5.19, residual support = 134.2: O HN LYS+ 106 - HA LYS+ 106 2.87 +/- 0.01 100.000% *100.0000% (0.61 5.19 134.24) = 100.000% kept Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 3159 (9.57, 5.63, 56.31 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 4.28, residual support = 25.3: O HN VAL 107 - HA LYS+ 106 2.19 +/- 0.02 100.000% * 99.5303% (0.99 4.28 25.34) = 100.000% kept HN GLY 51 - HA LYS+ 106 18.89 +/- 0.53 0.000% * 0.4697% (1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 3160 (8.99, 1.87, 37.27 ppm): 2 chemical-shift based assignments, quality = 0.175, support = 5.4, residual support = 134.2: O HN LYS+ 106 - QB LYS+ 106 3.14 +/- 0.25 99.899% * 99.6747% (0.18 5.40 134.24) = 100.000% kept HN VAL 41 - QB LYS+ 106 10.29 +/- 0.46 0.101% * 0.3253% (0.15 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 3161 (9.57, 1.87, 37.27 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 4.87, residual support = 25.3: HN VAL 107 - QB LYS+ 106 3.33 +/- 0.12 99.994% * 99.5875% (0.99 4.87 25.34) = 100.000% kept HN GLY 51 - QB LYS+ 106 17.02 +/- 0.43 0.006% * 0.4125% (1.00 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 3162 (1.39, 1.87, 37.27 ppm): 13 chemical-shift based assignments, quality = 0.607, support = 5.94, residual support = 134.2: O T HG3 LYS+ 106 - QB LYS+ 106 2.36 +/- 0.07 99.751% * 94.0497% (0.61 10.00 5.94 134.24) = 99.998% kept T QB LEU 98 - QB LYS+ 106 7.18 +/- 0.50 0.146% * 1.1260% (0.73 10.00 0.02 0.02) = 0.002% T HG3 LYS+ 102 - QB LYS+ 106 11.66 +/- 1.02 0.008% * 1.2416% (0.80 10.00 0.02 0.02) = 0.000% HB VAL 42 - QB LYS+ 106 9.59 +/- 0.55 0.025% * 0.1391% (0.90 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QB LYS+ 106 9.43 +/- 0.99 0.033% * 0.0637% (0.41 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QB LYS+ 106 17.88 +/- 0.70 0.001% * 1.3906% (0.90 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QB LYS+ 106 18.92 +/- 0.74 0.000% * 1.4668% (0.95 10.00 0.02 0.02) = 0.000% HB3 PRO 93 - QB LYS+ 106 9.40 +/- 0.42 0.027% * 0.0210% (0.14 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QB LYS+ 106 13.42 +/- 0.70 0.003% * 0.1295% (0.84 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QB LYS+ 106 13.64 +/- 0.25 0.003% * 0.1126% (0.73 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB LYS+ 106 14.78 +/- 0.48 0.002% * 0.0695% (0.45 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QB LYS+ 106 16.05 +/- 0.74 0.001% * 0.0431% (0.28 1.00 0.02 0.02) = 0.000% QB ALA 12 - QB LYS+ 106 23.27 +/- 1.46 0.000% * 0.1467% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 3163 (1.03, 1.87, 37.27 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 0.568, residual support = 0.565: QG2 VAL 108 - QB LYS+ 106 2.80 +/- 0.15 99.650% * 93.1434% (1.00 0.57 0.57) = 99.988% kept HB2 LEU 104 - QB LYS+ 106 7.48 +/- 0.15 0.293% * 3.2226% (0.98 0.02 0.02) = 0.010% QD1 ILE 119 - QB LYS+ 106 10.06 +/- 0.30 0.049% * 2.5126% (0.76 0.02 0.02) = 0.001% HG3 LYS+ 112 - QB LYS+ 106 13.86 +/- 0.74 0.008% * 1.1215% (0.34 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 3164 (1.16, 1.87, 37.27 ppm): 6 chemical-shift based assignments, quality = 0.763, support = 4.23, residual support = 24.4: QG2 VAL 107 - QB LYS+ 106 5.58 +/- 0.06 7.470% * 98.6410% (0.76 4.39 25.34) = 96.350% kept HG13 ILE 103 - QB LYS+ 106 4.71 +/- 0.64 30.074% * 0.5874% (1.00 0.02 0.02) = 2.310% kept QG2 THR 94 - QB LYS+ 106 3.98 +/- 0.40 62.231% * 0.1637% (0.28 0.02 0.02) = 1.332% kept HG2 LYS+ 121 - QB LYS+ 106 10.45 +/- 0.42 0.176% * 0.3097% (0.53 0.02 0.02) = 0.007% HB3 LYS+ 112 - QB LYS+ 106 13.91 +/- 0.23 0.031% * 0.1817% (0.31 0.02 0.02) = 0.001% QB ALA 20 - QB LYS+ 106 15.17 +/- 0.51 0.019% * 0.1165% (0.20 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.14 A, kept. Peak 3165 (7.32, 1.55, 25.23 ppm): 18 chemical-shift based assignments, quality = 0.133, support = 5.69, residual support = 106.5: HN LYS+ 81 - QG LYS+ 81 2.84 +/- 0.39 99.788% * 84.1125% (0.13 5.69 106.47) = 99.998% kept QE PHE 95 - HG2 LYS+ 106 9.88 +/- 0.87 0.087% * 0.7626% (0.34 0.02 0.02) = 0.001% HE3 TRP 27 - HG2 LYS+ 33 11.74 +/- 1.04 0.026% * 2.1769% (0.98 0.02 0.02) = 0.001% HN THR 23 - QG LYS+ 81 10.57 +/- 0.74 0.042% * 0.5594% (0.25 0.02 0.02) = 0.000% HE3 TRP 27 - QG LYS+ 81 13.04 +/- 0.83 0.013% * 1.0423% (0.47 0.02 0.02) = 0.000% HN THR 23 - HG2 LYS+ 33 13.41 +/- 0.86 0.011% * 1.1685% (0.53 0.02 0.02) = 0.000% HE3 TRP 27 - HG2 LYS+ 106 14.82 +/- 1.81 0.008% * 1.3203% (0.59 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 106 15.85 +/- 0.78 0.004% * 1.2742% (0.57 0.02 0.02) = 0.000% QE PHE 95 - QG LYS+ 81 15.33 +/- 0.70 0.005% * 0.6020% (0.27 0.02 0.02) = 0.000% QE PHE 95 - HG2 LYS+ 33 17.99 +/- 1.30 0.002% * 1.2574% (0.57 0.02 0.02) = 0.000% HN LEU 67 - HG2 LYS+ 33 15.67 +/- 1.54 0.006% * 0.4395% (0.20 0.02 0.02) = 0.000% QD PHE 55 - QG LYS+ 81 19.16 +/- 0.83 0.001% * 1.0059% (0.45 0.02 0.02) = 0.000% HN LEU 67 - HG2 LYS+ 106 17.17 +/- 1.29 0.003% * 0.2666% (0.12 0.02 0.02) = 0.000% HN THR 23 - HG2 LYS+ 106 20.87 +/- 1.87 0.001% * 0.7087% (0.32 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 33 26.01 +/- 1.23 0.000% * 2.1009% (0.95 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 33 22.12 +/- 0.90 0.001% * 0.6175% (0.28 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 106 23.08 +/- 1.70 0.000% * 0.3745% (0.17 0.02 0.02) = 0.000% HN LEU 67 - QG LYS+ 81 25.46 +/- 0.49 0.000% * 0.2104% (0.09 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 3166 (8.00, 1.55, 25.23 ppm): 9 chemical-shift based assignments, quality = 0.277, support = 0.0199, residual support = 0.0199: HN GLU- 79 - QG LYS+ 81 5.42 +/- 0.34 94.749% * 10.3925% (0.27 0.02 0.02) = 94.489% kept HN VAL 70 - HG2 LYS+ 33 11.11 +/- 1.58 2.266% * 18.6620% (0.49 0.02 0.02) = 4.058% kept HN THR 94 - HG2 LYS+ 106 10.38 +/- 0.97 2.482% * 4.6016% (0.12 0.02 0.02) = 1.096% kept HN VAL 70 - HG2 LYS+ 106 17.55 +/- 1.36 0.101% * 11.3181% (0.30 0.02 0.02) = 0.109% HN THR 94 - QG LYS+ 81 14.30 +/- 0.62 0.292% * 3.6327% (0.09 0.02 0.02) = 0.102% HN GLU- 79 - HG2 LYS+ 33 21.09 +/- 1.08 0.032% * 21.7063% (0.57 0.02 0.02) = 0.066% HN GLU- 79 - HG2 LYS+ 106 20.49 +/- 1.63 0.042% * 13.1644% (0.34 0.02 0.02) = 0.053% HN THR 94 - HG2 LYS+ 33 21.51 +/- 0.92 0.027% * 7.5874% (0.20 0.02 0.02) = 0.020% HN VAL 70 - QG LYS+ 81 25.51 +/- 0.47 0.009% * 8.9350% (0.23 0.02 0.02) = 0.008% Distance limit 3.83 A violated in 20 structures by 1.54 A, eliminated. Peak unassigned. Peak 3167 (5.66, 1.37, 25.37 ppm): 4 chemical-shift based assignments, quality = 0.175, support = 5.66, residual support = 134.2: O HA LYS+ 106 - HG3 LYS+ 106 3.27 +/- 0.17 99.967% * 99.5647% (0.18 5.66 134.24) = 100.000% kept HA LYS+ 106 - HG3 LYS+ 102 13.17 +/- 1.13 0.027% * 0.0641% (0.03 0.02 0.02) = 0.000% HA LYS+ 106 - HG3 LYS+ 65 17.79 +/- 0.67 0.004% * 0.1476% (0.07 0.02 0.02) = 0.000% HA LYS+ 106 - HG3 LYS+ 33 20.10 +/- 0.79 0.002% * 0.2235% (0.11 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 3168 (3.19, 2.40, 36.05 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 4.31, residual support = 45.5: T HB2 PHE 95 - HB VAL 107 1.90 +/- 0.12 100.000% *100.0000% (0.69 10.00 4.31 45.55) = 100.000% kept Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 3169 (1.15, 2.40, 36.05 ppm): 6 chemical-shift based assignments, quality = 0.72, support = 3.2, residual support = 55.0: O T QG2 VAL 107 - HB VAL 107 2.12 +/- 0.01 99.884% * 99.7352% (0.72 10.00 3.20 55.05) = 100.000% kept HG13 ILE 119 - HB VAL 107 6.94 +/- 0.78 0.099% * 0.0199% (0.14 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HB VAL 107 9.98 +/- 0.26 0.009% * 0.0651% (0.47 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HB VAL 107 10.70 +/- 0.29 0.006% * 0.0971% (0.70 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB VAL 107 14.93 +/- 0.53 0.001% * 0.0651% (0.47 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB VAL 107 18.03 +/- 0.97 0.000% * 0.0176% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 3171 (1.10, 2.40, 36.05 ppm): 6 chemical-shift based assignments, quality = 0.712, support = 3.31, residual support = 55.0: O T QG1 VAL 107 - HB VAL 107 2.12 +/- 0.01 99.894% * 99.7552% (0.71 10.00 3.31 55.05) = 100.000% kept HG13 ILE 119 - HB VAL 107 6.94 +/- 0.78 0.099% * 0.0227% (0.16 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB VAL 107 10.92 +/- 0.70 0.006% * 0.0850% (0.61 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HB VAL 107 16.48 +/- 1.47 0.001% * 0.0939% (0.67 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB VAL 107 16.80 +/- 0.62 0.000% * 0.0178% (0.13 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB VAL 107 18.03 +/- 0.97 0.000% * 0.0254% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 3172 (0.59, 2.40, 36.05 ppm): 7 chemical-shift based assignments, quality = 0.706, support = 0.655, residual support = 0.129: QD1 LEU 63 - HB VAL 107 4.40 +/- 0.21 70.750% * 88.5418% (0.71 0.66 0.13) = 99.208% kept QD2 LEU 115 - HB VAL 107 6.17 +/- 0.36 10.456% * 2.5276% (0.67 0.02 5.55) = 0.419% QD2 LEU 63 - HB VAL 107 5.65 +/- 0.57 18.186% * 1.2276% (0.33 0.02 0.13) = 0.354% QD1 LEU 104 - HB VAL 107 10.56 +/- 0.31 0.387% * 1.8808% (0.50 0.02 0.02) = 0.012% QD1 LEU 73 - HB VAL 107 12.41 +/- 0.65 0.146% * 2.6839% (0.71 0.02 0.02) = 0.006% QD2 LEU 80 - HB VAL 107 15.43 +/- 0.55 0.039% * 2.4556% (0.65 0.02 0.02) = 0.002% QG1 VAL 83 - HB VAL 107 15.79 +/- 0.76 0.036% * 0.6827% (0.18 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 9 structures by 0.55 A, eliminated. Peak unassigned. Peak 3173 (7.03, 2.40, 36.05 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 3.85, residual support = 45.5: QD PHE 95 - HB VAL 107 2.00 +/- 0.43 99.996% * 99.8339% (0.63 3.85 45.55) = 100.000% kept HN ALA 47 - HB VAL 107 13.10 +/- 0.45 0.004% * 0.1661% (0.20 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 3174 (7.15, 2.40, 36.05 ppm): 2 chemical-shift based assignments, quality = 0.326, support = 0.02, residual support = 2.48: QD PHE 97 - HB VAL 107 4.98 +/- 0.15 99.981% * 54.4328% (0.33 0.02 2.48) = 99.984% kept HZ3 TRP 87 - HB VAL 107 21.11 +/- 1.03 0.019% * 45.5672% (0.27 0.02 0.02) = 0.016% Distance limit 3.68 A violated in 20 structures by 1.30 A, eliminated. Peak unassigned. Peak 3175 (9.57, 2.40, 36.05 ppm): 2 chemical-shift based assignments, quality = 0.72, support = 3.33, residual support = 55.0: O HN VAL 107 - HB VAL 107 2.33 +/- 0.05 99.999% * 99.3983% (0.72 3.33 55.05) = 100.000% kept HN GLY 51 - HB VAL 107 15.76 +/- 0.59 0.001% * 0.6017% (0.73 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 3176 (9.86, 2.40, 36.05 ppm): 1 chemical-shift based assignment, quality = 0.47, support = 3.24, residual support = 45.5: HN PHE 95 - HB VAL 107 3.95 +/- 0.22 100.000% *100.0000% (0.47 3.24 45.55) = 100.000% kept Distance limit 4.04 A violated in 0 structures by 0.04 A, kept. Peak 3177 (1.15, 1.09, 63.87 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 3.52, residual support = 55.0: O QG2 VAL 107 - QG1 VAL 107 2.02 +/- 0.06 99.274% * 96.6816% (0.99 1.00 3.52 55.05) = 99.992% kept T HG13 ILE 119 - QG1 VAL 107 5.01 +/- 0.79 0.663% * 1.0965% (0.20 10.00 0.02 0.02) = 0.008% HG2 LYS+ 121 - QG1 VAL 107 7.32 +/- 0.23 0.045% * 0.5347% (0.97 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - QG1 VAL 107 8.69 +/- 0.27 0.016% * 0.3584% (0.65 1.00 0.02 0.02) = 0.000% T HB3 LEU 31 - QG1 VAL 107 16.18 +/- 0.79 0.000% * 0.9703% (0.18 10.00 0.02 0.02) = 0.000% QB ALA 20 - QG1 VAL 107 13.86 +/- 0.47 0.001% * 0.3584% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 3178 (2.39, 1.09, 63.87 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 3.31, residual support = 55.0: O T HB VAL 107 - QG1 VAL 107 2.12 +/- 0.01 99.807% * 99.5757% (0.65 10.00 3.31 55.05) = 100.000% kept HB2 GLN 116 - QG1 VAL 107 6.52 +/- 0.18 0.119% * 0.0270% (0.18 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - QG1 VAL 107 7.31 +/- 0.54 0.067% * 0.0384% (0.25 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - QG1 VAL 107 11.14 +/- 0.16 0.005% * 0.0384% (0.25 1.00 0.02 0.02) = 0.000% QG GLU- 79 - QG1 VAL 107 16.14 +/- 0.67 0.001% * 0.1286% (0.84 1.00 0.02 0.02) = 0.000% QG GLN 32 - QG1 VAL 107 18.37 +/- 0.69 0.000% * 0.1536% (1.00 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - QG1 VAL 107 14.90 +/- 0.50 0.001% * 0.0384% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 3179 (2.39, 1.15, 62.58 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 3.2, residual support = 55.0: O T HB VAL 107 - QG2 VAL 107 2.12 +/- 0.01 99.609% * 99.2330% (0.65 10.00 3.20 55.05) = 99.999% kept T QE LYS+ 112 - QG2 VAL 107 5.95 +/- 0.52 0.264% * 0.3825% (0.25 10.00 0.02 0.02) = 0.001% HB2 GLN 116 - QG2 VAL 107 6.61 +/- 0.30 0.113% * 0.0269% (0.18 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - QG2 VAL 107 9.41 +/- 0.29 0.013% * 0.0382% (0.25 1.00 0.02 0.02) = 0.000% QG GLU- 79 - QG2 VAL 107 14.87 +/- 0.73 0.001% * 0.1281% (0.84 1.00 0.02 0.02) = 0.000% QG GLN 32 - QG2 VAL 107 19.05 +/- 0.76 0.000% * 0.1531% (1.00 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - QG2 VAL 107 16.95 +/- 0.42 0.000% * 0.0382% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 3180 (2.01, 1.15, 62.58 ppm): 12 chemical-shift based assignments, quality = 0.651, support = 1.72, residual support = 3.79: T QB GLU- 114 - QG2 VAL 107 3.41 +/- 0.33 79.134% * 93.9955% (0.65 10.00 1.74 3.84) = 98.769% kept HB2 LYS+ 111 - QG2 VAL 107 4.37 +/- 0.48 19.326% * 4.7734% (0.99 1.00 0.58 0.02) = 1.225% kept T HB ILE 119 - QG2 VAL 107 6.91 +/- 0.43 1.479% * 0.2930% (0.18 10.00 0.02 0.02) = 0.006% HB2 GLN 17 - QG2 VAL 107 15.50 +/- 0.62 0.011% * 0.1673% (1.00 1.00 0.02 0.02) = 0.000% HB ILE 19 - QG2 VAL 107 14.90 +/- 0.53 0.012% * 0.0947% (0.57 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QG2 VAL 107 16.48 +/- 0.60 0.007% * 0.1673% (1.00 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG2 VAL 107 16.43 +/- 0.37 0.007% * 0.1340% (0.80 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QG2 VAL 107 16.07 +/- 0.52 0.008% * 0.0814% (0.49 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG2 VAL 107 18.09 +/- 0.82 0.004% * 0.0688% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QG2 VAL 107 21.74 +/- 0.45 0.001% * 0.1582% (0.95 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QG2 VAL 107 16.89 +/- 0.76 0.006% * 0.0293% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QG2 VAL 107 17.93 +/- 0.23 0.004% * 0.0372% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 6 structures by 0.46 A, kept. Peak 3181 (0.59, 1.09, 63.87 ppm): 7 chemical-shift based assignments, quality = 0.883, support = 0.0198, residual support = 0.323: T QD1 LEU 63 - QG1 VAL 107 3.93 +/- 0.23 51.487% * 27.7914% (0.98 10.00 0.02 0.13) = 79.297% kept T QD2 LEU 63 - QG1 VAL 107 4.54 +/- 0.42 23.129% * 12.7115% (0.45 10.00 0.02 0.13) = 16.293% kept QD2 LEU 115 - QG1 VAL 107 4.50 +/- 0.23 24.608% * 2.6173% (0.92 1.00 0.02 5.55) = 3.569% kept T QD1 LEU 104 - QG1 VAL 107 8.22 +/- 0.31 0.654% * 19.4758% (0.69 10.00 0.02 0.02) = 0.706% T QD1 LEU 73 - QG1 VAL 107 11.60 +/- 0.48 0.081% * 27.7914% (0.98 10.00 0.02 0.02) = 0.125% T QG1 VAL 83 - QG1 VAL 107 14.73 +/- 0.69 0.020% * 7.0698% (0.25 10.00 0.02 0.02) = 0.008% QD2 LEU 80 - QG1 VAL 107 14.48 +/- 0.46 0.021% * 2.5428% (0.90 1.00 0.02 0.02) = 0.003% Distance limit 2.78 A violated in 16 structures by 0.73 A, eliminated. Peak unassigned. Peak 3182 (0.46, 1.15, 62.58 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 1.22, residual support = 5.55: QD1 LEU 115 - QG2 VAL 107 3.87 +/- 0.14 99.645% * 97.5858% (0.38 1.22 5.55) = 99.991% kept QG1 VAL 75 - QG2 VAL 107 10.08 +/- 0.59 0.355% * 2.4142% (0.57 0.02 0.02) = 0.009% Distance limit 3.53 A violated in 1 structures by 0.34 A, kept. Peak 3183 (0.70, 1.15, 62.58 ppm): 2 chemical-shift based assignments, quality = 0.88, support = 0.02, residual support = 0.02: QD1 LEU 98 - QG2 VAL 107 8.99 +/- 0.85 90.917% * 58.0948% (0.90 0.02 0.02) = 93.278% kept QG2 ILE 19 - QG2 VAL 107 13.50 +/- 0.59 9.083% * 41.9052% (0.65 0.02 0.02) = 6.722% kept Distance limit 3.21 A violated in 20 structures by 5.63 A, eliminated. Peak unassigned. Peak 3184 (4.50, 1.15, 62.58 ppm): 5 chemical-shift based assignments, quality = 0.448, support = 3.63, residual support = 55.0: O T HA VAL 107 - QG2 VAL 107 2.53 +/- 0.07 98.217% * 99.4123% (0.45 10.00 3.63 55.05) = 99.999% kept HA LYS+ 111 - QG2 VAL 107 5.02 +/- 0.23 1.729% * 0.0756% (0.34 1.00 0.02 0.02) = 0.001% HA PRO 52 - QG2 VAL 107 9.28 +/- 0.37 0.042% * 0.1923% (0.87 1.00 0.02 0.02) = 0.000% HA ALA 91 - QG2 VAL 107 11.59 +/- 0.24 0.011% * 0.1345% (0.61 1.00 0.02 0.02) = 0.000% HA TRP 27 - QG2 VAL 107 16.58 +/- 0.55 0.001% * 0.1852% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 3185 (2.07, 1.09, 63.87 ppm): 10 chemical-shift based assignments, quality = 0.293, support = 0.0199, residual support = 1.09: T HB ILE 119 - QG1 VAL 107 5.91 +/- 0.42 50.754% * 33.0939% (0.25 10.00 0.02 0.02) = 83.551% kept HB VAL 108 - QG1 VAL 107 6.18 +/- 0.16 38.660% * 5.9502% (0.45 1.00 0.02 9.35) = 11.443% kept HB2 PRO 93 - QG1 VAL 107 8.82 +/- 0.42 4.671% * 11.0857% (0.84 1.00 0.02 0.02) = 2.576% kept HG2 PRO 58 - QG1 VAL 107 8.91 +/- 0.56 4.411% * 8.5857% (0.65 1.00 0.02 0.02) = 1.884% kept HG3 PRO 52 - QG1 VAL 107 11.91 +/- 0.95 0.857% * 8.5857% (0.65 1.00 0.02 0.02) = 0.366% HB2 ARG+ 54 - QG1 VAL 107 13.36 +/- 0.35 0.374% * 6.9827% (0.53 1.00 0.02 0.02) = 0.130% HB2 GLN 30 - QG1 VAL 107 16.57 +/- 0.63 0.106% * 3.3094% (0.25 1.00 0.02 0.02) = 0.017% HB3 GLU- 100 - QG1 VAL 107 15.95 +/- 0.36 0.133% * 2.6265% (0.20 1.00 0.02 0.02) = 0.017% HB2 GLU- 14 - QG1 VAL 107 20.85 +/- 1.16 0.028% * 9.6374% (0.73 1.00 0.02 0.02) = 0.013% HG2 MET 11 - QG1 VAL 107 27.22 +/- 2.14 0.006% * 10.1428% (0.76 1.00 0.02 0.02) = 0.003% Distance limit 3.21 A violated in 20 structures by 2.05 A, eliminated. Peak unassigned. Peak 3186 (4.14, 1.09, 63.87 ppm): 8 chemical-shift based assignments, quality = 0.898, support = 0.698, residual support = 5.5: HA LEU 115 - QG1 VAL 107 2.01 +/- 0.19 97.955% * 38.4637% (0.90 0.69 5.55) = 97.032% kept HA GLU- 114 - QG1 VAL 107 3.99 +/- 0.26 2.039% * 56.5122% (0.92 0.98 3.84) = 2.968% kept HA1 GLY 101 - QG1 VAL 107 13.81 +/- 0.60 0.001% * 1.2339% (0.99 0.02 0.02) = 0.000% HA ARG+ 54 - QG1 VAL 107 12.38 +/- 0.36 0.002% * 0.4246% (0.34 0.02 0.02) = 0.000% HA ALA 124 - QG1 VAL 107 12.19 +/- 0.42 0.002% * 0.3104% (0.25 0.02 0.02) = 0.000% HA ALA 34 - QG1 VAL 107 16.13 +/- 0.30 0.000% * 1.2203% (0.98 0.02 0.02) = 0.000% HA ASN 28 - QG1 VAL 107 17.69 +/- 0.53 0.000% * 1.0799% (0.87 0.02 0.02) = 0.000% HA THR 26 - QG1 VAL 107 20.73 +/- 0.46 0.000% * 0.7551% (0.61 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 3187 (4.50, 1.09, 63.87 ppm): 5 chemical-shift based assignments, quality = 0.448, support = 3.63, residual support = 55.0: O T HA VAL 107 - QG1 VAL 107 2.19 +/- 0.09 99.856% * 99.4123% (0.45 10.00 3.63 55.05) = 100.000% kept HA LYS+ 111 - QG1 VAL 107 6.67 +/- 0.40 0.137% * 0.0756% (0.34 1.00 0.02 0.02) = 0.000% HA PRO 52 - QG1 VAL 107 11.75 +/- 0.46 0.004% * 0.1923% (0.87 1.00 0.02 0.02) = 0.000% HA ALA 91 - QG1 VAL 107 13.83 +/- 0.17 0.002% * 0.1345% (0.61 1.00 0.02 0.02) = 0.000% HA TRP 27 - QG1 VAL 107 16.74 +/- 0.45 0.001% * 0.1852% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 3188 (7.17, 1.09, 63.87 ppm): 4 chemical-shift based assignments, quality = 0.487, support = 0.625, residual support = 2.89: QD PHE 59 - QG1 VAL 107 3.59 +/- 0.15 99.960% * 86.9225% (0.49 0.62 2.89) = 99.998% kept HH2 TRP 49 - QG1 VAL 107 15.81 +/- 0.75 0.015% * 5.5182% (0.97 0.02 0.02) = 0.001% HE21 GLN 30 - QG1 VAL 107 15.61 +/- 0.72 0.016% * 4.7761% (0.84 0.02 0.02) = 0.001% HD1 TRP 27 - QG1 VAL 107 16.95 +/- 0.63 0.009% * 2.7832% (0.49 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 6 structures by 0.52 A, kept. Peak 3189 (7.02, 1.15, 62.58 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 3.86, residual support = 45.5: QD PHE 95 - QG2 VAL 107 2.05 +/- 0.32 99.944% * 99.4885% (0.95 3.86 45.55) = 100.000% kept HN ALA 47 - QG2 VAL 107 10.42 +/- 0.55 0.012% * 0.4161% (0.76 0.02 0.02) = 0.000% QE PHE 72 - QG2 VAL 107 8.50 +/- 0.74 0.045% * 0.0954% (0.18 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 3190 (8.40, 1.15, 62.58 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 1.84, residual support = 5.55: HN LEU 115 - QG2 VAL 107 3.10 +/- 0.22 97.054% * 98.5982% (0.90 1.84 5.55) = 99.986% kept HN ASP- 113 - QG2 VAL 107 5.77 +/- 0.16 2.448% * 0.3317% (0.28 0.02 0.02) = 0.008% HN PHE 97 - QG2 VAL 107 7.60 +/- 0.26 0.498% * 1.0701% (0.90 0.02 2.48) = 0.006% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 3191 (9.15, 1.15, 62.58 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 2.97, residual support = 9.35: HN VAL 108 - QG2 VAL 107 3.43 +/- 0.06 99.549% * 99.1884% (0.57 2.97 9.35) = 99.996% kept HN VAL 43 - QG2 VAL 107 8.45 +/- 0.24 0.451% * 0.8116% (0.69 0.02 0.02) = 0.004% Distance limit 3.31 A violated in 0 structures by 0.12 A, kept. Peak 3192 (9.57, 1.09, 63.87 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 3.52, residual support = 55.0: HN VAL 107 - QG1 VAL 107 2.92 +/- 0.13 99.993% * 99.4307% (0.99 3.52 55.05) = 100.000% kept HN GLY 51 - QG1 VAL 107 14.53 +/- 0.61 0.007% * 0.5693% (1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 3193 (9.18, 1.09, 63.87 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 0.02, residual support = 0.02: HN VAL 43 - QG1 VAL 107 7.99 +/- 0.30 100.000% *100.0000% (0.69 0.02 0.02) = 100.000% kept Distance limit 3.38 A violated in 20 structures by 4.62 A, eliminated. Peak unassigned. Peak 3194 (8.75, 3.67, 43.34 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 2.35, residual support = 6.28: O HN ALA 110 - HA2 GLY 109 3.51 +/- 0.18 99.856% * 99.1793% (0.99 2.35 6.28) = 99.999% kept HN PHE 45 - HA2 GLY 109 10.53 +/- 0.82 0.144% * 0.8207% (0.97 0.02 0.02) = 0.001% Distance limit 3.38 A violated in 0 structures by 0.16 A, kept. Peak 3195 (8.62, 3.67, 43.34 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 2.2, residual support = 9.44: O HN GLY 109 - HA2 GLY 109 2.87 +/- 0.19 99.987% * 96.3960% (0.53 2.20 9.44) = 100.000% kept HN GLN 90 - HA2 GLY 109 13.21 +/- 0.67 0.011% * 1.5721% (0.95 0.02 0.02) = 0.000% HN ILE 103 - HA2 GLY 109 18.54 +/- 0.38 0.001% * 1.6619% (1.00 0.02 0.02) = 0.000% HN SER 82 - HA2 GLY 109 22.55 +/- 0.78 0.000% * 0.3700% (0.22 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 3196 (9.15, 2.05, 32.95 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 3.76, residual support = 60.3: O HN VAL 108 - HB VAL 108 2.83 +/- 0.46 99.923% * 99.3590% (0.57 3.76 60.33) = 100.000% kept HN VAL 43 - HB VAL 108 10.44 +/- 0.65 0.077% * 0.6410% (0.69 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.11 A, kept. Peak 3197 (8.63, 0.89, 21.81 ppm): 5 chemical-shift based assignments, quality = 0.135, support = 3.09, residual support = 7.59: HN GLY 109 - QG1 VAL 108 2.28 +/- 0.13 99.975% * 89.7984% (0.14 3.09 7.59) = 99.999% kept HN GLN 90 - QG1 VAL 108 9.52 +/- 0.41 0.021% * 3.7235% (0.87 0.02 0.02) = 0.001% HN ILE 103 - QG1 VAL 108 12.89 +/- 0.35 0.003% * 2.9486% (0.69 0.02 0.02) = 0.000% HN SER 82 - QG1 VAL 108 16.60 +/- 0.84 0.001% * 2.9486% (0.69 0.02 0.02) = 0.000% HN GLY 16 - QG1 VAL 108 20.59 +/- 0.62 0.000% * 0.5809% (0.14 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 3198 (9.15, 0.89, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 4.2, residual support = 60.3: HN VAL 108 - QG1 VAL 108 3.63 +/- 0.06 99.767% * 99.4251% (0.57 4.20 60.33) = 99.999% kept HN VAL 43 - QG1 VAL 108 10.04 +/- 0.36 0.233% * 0.5749% (0.69 0.02 0.02) = 0.001% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 3199 (9.15, 1.03, 20.80 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 3.76, residual support = 60.3: HN VAL 108 - QG2 VAL 108 2.55 +/- 0.57 99.710% * 99.3590% (0.57 3.76 60.33) = 99.998% kept HN VAL 43 - QG2 VAL 108 8.19 +/- 0.89 0.290% * 0.6410% (0.69 0.02 0.02) = 0.002% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 3200 (8.65, 1.03, 20.80 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 0.02, residual support = 0.02: HN SER 117 - QG2 VAL 108 10.36 +/- 0.50 91.524% * 32.6470% (0.80 0.02 0.02) = 91.741% kept HN SER 82 - QG2 VAL 108 16.94 +/- 1.25 5.687% * 28.0060% (0.69 0.02 0.02) = 4.890% kept HN GLY 16 - QG2 VAL 108 18.93 +/- 0.98 2.789% * 39.3470% (0.97 0.02 0.02) = 3.369% kept Distance limit 4.17 A violated in 20 structures by 6.03 A, eliminated. Peak unassigned. Peak 3201 (5.58, 0.89, 21.81 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 0.02, residual support = 0.02: HA LEU 73 - QG1 VAL 108 14.77 +/- 0.41 100.000% *100.0000% (0.76 0.02 0.02) = 100.000% kept Distance limit 3.75 A violated in 20 structures by 11.03 A, eliminated. Peak unassigned. Peak 3202 (5.60, 1.03, 20.80 ppm): 1 chemical-shift based assignment, quality = 0.278, support = 0.02, residual support = 0.566: HA LYS+ 106 - QG2 VAL 108 4.44 +/- 0.13 100.000% *100.0000% (0.28 0.02 0.57) = 100.000% kept Distance limit 3.90 A violated in 8 structures by 0.54 A, eliminated. Peak unassigned. Peak 3203 (1.35, 1.53, 33.52 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 6.44, residual support = 315.0: O HG2 LYS+ 111 - HB3 LYS+ 111 2.30 +/- 0.02 99.722% * 94.8912% (0.69 1.00 6.44 315.03) = 99.999% kept HB3 PRO 93 - HB3 LYS+ 111 7.76 +/- 0.96 0.088% * 0.3436% (0.80 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB3 LYS+ 111 6.68 +/- 0.15 0.167% * 0.0752% (0.18 1.00 0.02 26.79) = 0.000% T HG3 LYS+ 106 - HB3 LYS+ 111 10.80 +/- 0.49 0.010% * 1.0701% (0.25 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 111 11.70 +/- 0.93 0.007% * 0.4282% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LYS+ 111 12.96 +/- 0.51 0.003% * 0.4141% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 111 14.82 +/- 0.75 0.001% * 0.4206% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB3 LYS+ 111 16.59 +/- 1.00 0.001% * 0.3961% (0.92 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB3 LYS+ 111 18.04 +/- 0.47 0.000% * 0.3584% (0.84 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB3 LYS+ 111 21.40 +/- 1.30 0.000% * 0.5808% (0.14 10.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LYS+ 111 22.80 +/- 0.93 0.000% * 0.3849% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 LYS+ 111 21.16 +/- 0.51 0.000% * 0.1764% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 LYS+ 111 24.74 +/- 0.90 0.000% * 0.3280% (0.76 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 LYS+ 111 27.38 +/- 1.03 0.000% * 0.1325% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 3204 (1.16, 1.53, 33.52 ppm): 6 chemical-shift based assignments, quality = 0.567, support = 1.59, residual support = 11.5: QG2 VAL 107 - HB3 LYS+ 111 3.30 +/- 0.22 98.527% * 1.1883% (0.76 1.00 0.02 0.02) = 56.826% kept HB3 LYS+ 112 - HB3 LYS+ 111 7.27 +/- 0.37 1.002% * 88.3397% (0.31 1.00 3.68 26.79) = 42.968% kept T HG2 LYS+ 121 - HB3 LYS+ 111 13.14 +/- 0.54 0.026% * 8.1806% (0.53 10.00 0.02 0.02) = 0.105% QG2 THR 94 - HB3 LYS+ 111 8.26 +/- 0.52 0.427% * 0.4323% (0.28 1.00 0.02 0.02) = 0.090% HG13 ILE 103 - HB3 LYS+ 111 14.44 +/- 0.56 0.015% * 1.5514% (1.00 1.00 0.02 0.02) = 0.011% QB ALA 20 - HB3 LYS+ 111 18.94 +/- 0.66 0.003% * 0.3077% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.29 A, kept. Peak 3205 (4.53, 1.53, 33.52 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 6.84, residual support = 315.0: O HA LYS+ 111 - HB3 LYS+ 111 2.99 +/- 0.05 97.950% * 99.8063% (0.97 6.84 315.03) = 99.999% kept HA VAL 108 - HB3 LYS+ 111 5.78 +/- 0.32 2.013% * 0.0466% (0.15 0.02 0.02) = 0.001% HA PRO 52 - HB3 LYS+ 111 11.16 +/- 0.36 0.037% * 0.1471% (0.49 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 3206 (7.57, 1.53, 33.52 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 5.39, residual support = 315.0: O HN LYS+ 111 - HB3 LYS+ 111 2.29 +/- 0.26 99.976% * 98.8309% (0.73 5.39 315.03) = 100.000% kept HN ILE 56 - HB3 LYS+ 111 9.86 +/- 0.42 0.020% * 0.1723% (0.34 0.02 2.28) = 0.000% HN LEU 63 - HB3 LYS+ 111 13.41 +/- 0.39 0.004% * 0.1260% (0.25 0.02 0.02) = 0.000% HN ALA 84 - HB3 LYS+ 111 22.58 +/- 0.72 0.000% * 0.3668% (0.73 0.02 0.02) = 0.000% HE21 GLN 32 - HB3 LYS+ 111 30.87 +/- 1.24 0.000% * 0.5040% (1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 3207 (7.58, 2.02, 33.52 ppm): 12 chemical-shift based assignments, quality = 0.998, support = 7.06, residual support = 315.0: O HN LYS+ 111 - HB2 LYS+ 111 3.42 +/- 0.31 99.049% * 98.7848% (1.00 7.06 315.03) = 99.999% kept HN ILE 56 - HB2 LYS+ 111 10.46 +/- 0.36 0.135% * 0.2343% (0.84 0.02 2.28) = 0.000% HE21 GLN 32 - HG3 GLN 30 9.90 +/- 1.30 0.280% * 0.0409% (0.15 0.02 1.62) = 0.000% HN LEU 63 - HB2 LYS+ 111 13.99 +/- 0.46 0.023% * 0.2037% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HG3 GLN 30 9.23 +/- 1.34 0.498% * 0.0087% (0.03 0.02 8.20) = 0.000% HN ALA 84 - HG3 GLN 30 17.70 +/- 1.39 0.006% * 0.0563% (0.20 0.02 0.02) = 0.000% HN ALA 84 - HB2 LYS+ 111 24.07 +/- 0.69 0.001% * 0.2799% (1.00 0.02 0.02) = 0.000% HN LEU 63 - HG3 GLN 30 17.79 +/- 0.97 0.006% * 0.0409% (0.15 0.02 0.02) = 0.000% HN ILE 56 - HG3 GLN 30 22.86 +/- 0.99 0.001% * 0.0471% (0.17 0.02 0.02) = 0.000% HN LYS+ 111 - HG3 GLN 30 24.76 +/- 1.00 0.001% * 0.0563% (0.20 0.02 0.02) = 0.000% HE21 GLN 32 - HB2 LYS+ 111 32.23 +/- 1.42 0.000% * 0.2037% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 LYS+ 111 26.05 +/- 1.16 0.001% * 0.0433% (0.15 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 3208 (7.61, 1.33, 24.92 ppm): 7 chemical-shift based assignments, quality = 0.175, support = 6.52, residual support = 315.0: HN LYS+ 111 - HG2 LYS+ 111 3.60 +/- 0.23 99.807% * 94.2779% (0.18 6.52 315.03) = 99.998% kept HN ILE 56 - HG2 LYS+ 111 11.30 +/- 0.52 0.119% * 0.8038% (0.49 0.02 2.28) = 0.001% QE PHE 60 - HG2 LYS+ 111 13.55 +/- 1.99 0.053% * 0.5097% (0.31 0.02 0.02) = 0.000% HN LEU 63 - HG2 LYS+ 111 15.63 +/- 0.40 0.016% * 1.0016% (0.61 0.02 0.02) = 0.000% HZ2 TRP 87 - HG2 LYS+ 111 22.56 +/- 1.78 0.002% * 1.4810% (0.90 0.02 0.02) = 0.000% HD21 ASN 28 - HG2 LYS+ 111 25.29 +/- 1.00 0.001% * 1.6368% (0.99 0.02 0.02) = 0.000% HN ALA 84 - HG2 LYS+ 111 22.77 +/- 0.74 0.002% * 0.2892% (0.18 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.03 A, kept. Peak 3209 (7.59, 1.22, 24.92 ppm): 14 chemical-shift based assignments, quality = 0.647, support = 6.56, residual support = 315.0: HN LYS+ 111 - HG3 LYS+ 111 3.05 +/- 0.30 99.754% * 98.0235% (0.65 6.56 315.03) = 99.999% kept HN ILE 56 - HG3 LYS+ 111 10.13 +/- 0.58 0.094% * 0.4461% (0.97 0.02 2.28) = 0.000% HN LEU 63 - HG3 LYS+ 111 15.58 +/- 0.31 0.007% * 0.4612% (1.00 0.02 0.02) = 0.000% HN ILE 56 - HG2 LYS+ 74 11.10 +/- 0.66 0.050% * 0.0477% (0.10 0.02 0.02) = 0.000% HN LEU 63 - HG2 LYS+ 74 11.52 +/- 0.69 0.042% * 0.0493% (0.11 0.02 0.02) = 0.000% HN ALA 84 - HG2 LYS+ 74 12.86 +/- 0.73 0.023% * 0.0320% (0.07 0.02 0.02) = 0.000% HD21 ASN 28 - HG2 LYS+ 74 14.28 +/- 0.49 0.011% * 0.0280% (0.06 0.02 0.02) = 0.000% HN LYS+ 111 - HG2 LYS+ 74 15.02 +/- 0.69 0.009% * 0.0320% (0.07 0.02 0.02) = 0.000% HN ALA 84 - HG3 LYS+ 111 22.55 +/- 0.80 0.001% * 0.2990% (0.65 0.02 0.02) = 0.000% HZ2 TRP 87 - HG3 LYS+ 111 22.94 +/- 1.74 0.001% * 0.1735% (0.38 0.02 0.02) = 0.000% HZ2 TRP 87 - HG2 LYS+ 74 16.20 +/- 0.87 0.006% * 0.0185% (0.04 0.02 0.02) = 0.000% HD21 ASN 28 - HG3 LYS+ 111 25.76 +/- 0.89 0.000% * 0.2617% (0.57 0.02 0.02) = 0.000% HE21 GLN 32 - HG2 LYS+ 74 20.93 +/- 1.00 0.001% * 0.0123% (0.03 0.02 0.02) = 0.000% HE21 GLN 32 - HG3 LYS+ 111 32.69 +/- 1.29 0.000% * 0.1153% (0.25 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 3210 (8.52, 1.22, 24.92 ppm): 4 chemical-shift based assignments, quality = 0.0856, support = 5.7, residual support = 27.8: HN VAL 75 - HG2 LYS+ 74 2.95 +/- 0.50 99.728% * 92.7805% (0.09 5.70 27.84) = 99.999% kept HN ASP- 78 - HG2 LYS+ 74 8.29 +/- 0.56 0.266% * 0.4030% (0.11 0.02 0.02) = 0.001% HN VAL 75 - HG3 LYS+ 111 17.27 +/- 0.60 0.004% * 3.0461% (0.80 0.02 0.02) = 0.000% HN ASP- 78 - HG3 LYS+ 111 19.51 +/- 0.59 0.002% * 3.7705% (0.99 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 3211 (1.99, 3.46, 61.33 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 0.75, residual support = 2.24: T HB2 LEU 115 - HA LYS+ 112 2.91 +/- 0.33 94.737% * 98.3725% (0.76 10.00 0.75 2.24) = 99.992% kept QB GLU- 114 - HA LYS+ 112 5.86 +/- 0.23 1.580% * 0.2493% (0.73 1.00 0.02 0.02) = 0.004% HB2 LYS+ 111 - HA LYS+ 112 5.26 +/- 0.13 3.155% * 0.0601% (0.18 1.00 0.02 26.79) = 0.002% HG3 PRO 58 - HA LYS+ 112 7.35 +/- 0.71 0.519% * 0.2749% (0.80 1.00 0.02 0.02) = 0.002% HB2 LEU 67 - HA LYS+ 112 17.26 +/- 0.87 0.003% * 0.1288% (0.38 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA LYS+ 112 21.14 +/- 0.57 0.001% * 0.2978% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA LYS+ 112 16.83 +/- 0.68 0.003% * 0.0601% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA LYS+ 112 21.68 +/- 0.66 0.001% * 0.2749% (0.80 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA LYS+ 112 20.53 +/- 0.97 0.001% * 0.0764% (0.22 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA LYS+ 112 22.26 +/- 0.67 0.001% * 0.0764% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LYS+ 112 30.83 +/- 0.54 0.000% * 0.1288% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 3212 (0.80, 3.46, 61.33 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 1.82, residual support = 8.57: T QD1 ILE 56 - HA LYS+ 112 3.03 +/- 0.28 99.960% * 99.7143% (0.84 10.00 1.82 8.57) = 100.000% kept HG3 LYS+ 121 - HA LYS+ 112 13.70 +/- 0.33 0.013% * 0.1211% (0.92 1.00 0.02 0.02) = 0.000% QD2 LEU 123 - HA LYS+ 112 12.60 +/- 0.48 0.022% * 0.0365% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 73 - HA LYS+ 112 16.58 +/- 1.41 0.004% * 0.0743% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA LYS+ 112 24.55 +/- 0.70 0.000% * 0.0539% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.03 A, kept. Peak 3213 (7.32, 3.46, 61.33 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 1.4, residual support = 2.4: QD PHE 55 - HA LYS+ 112 3.77 +/- 0.40 95.160% * 96.3060% (0.95 1.40 2.40) = 99.957% kept QE PHE 95 - HA LYS+ 112 6.50 +/- 0.47 4.820% * 0.8207% (0.57 0.02 0.02) = 0.043% HE3 TRP 27 - HA LYS+ 112 21.33 +/- 0.44 0.003% * 1.4208% (0.98 0.02 0.02) = 0.000% HN LEU 67 - HA LYS+ 112 16.68 +/- 0.74 0.015% * 0.2869% (0.20 0.02 0.02) = 0.000% HN THR 23 - HA LYS+ 112 25.47 +/- 0.56 0.001% * 0.7626% (0.53 0.02 0.02) = 0.000% HN LYS+ 81 - HA LYS+ 112 26.07 +/- 0.59 0.001% * 0.4030% (0.28 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 1 structures by 0.29 A, kept. Peak 3214 (8.48, 3.46, 61.33 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 5.85, residual support = 239.6: O HN LYS+ 112 - HA LYS+ 112 2.74 +/- 0.01 99.991% * 99.0491% (0.92 5.85 239.56) = 100.000% kept HN THR 46 - HA LYS+ 112 15.44 +/- 0.56 0.003% * 0.1645% (0.45 0.02 0.02) = 0.000% HN MET 92 - HA LYS+ 112 14.42 +/- 0.32 0.005% * 0.1020% (0.28 0.02 0.02) = 0.000% HN LYS+ 74 - HA LYS+ 112 19.03 +/- 0.53 0.001% * 0.3183% (0.87 0.02 0.02) = 0.000% HN MET 11 - HA LYS+ 112 37.15 +/- 1.87 0.000% * 0.3661% (1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 3215 (8.51, 0.36, 25.56 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 6.37, residual support = 239.6: HN LYS+ 112 - HG2 LYS+ 112 3.45 +/- 0.48 99.988% * 99.0008% (0.41 6.37 239.56) = 100.000% kept HN ASP- 78 - HG2 LYS+ 112 19.63 +/- 0.69 0.004% * 0.5775% (0.76 0.02 0.02) = 0.000% HN VAL 75 - HG2 LYS+ 112 17.14 +/- 0.62 0.008% * 0.2332% (0.31 0.02 0.02) = 0.000% HN MET 11 - HG2 LYS+ 112 38.04 +/- 2.05 0.000% * 0.1884% (0.25 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.03 A, kept. Peak 3216 (7.27, 0.36, 25.56 ppm): 5 chemical-shift based assignments, quality = 0.615, support = 0.0198, residual support = 0.0198: HN PHE 59 - HG2 LYS+ 112 6.89 +/- 1.00 76.714% * 17.7173% (0.53 0.02 0.02) = 68.741% kept QE PHE 59 - HG2 LYS+ 112 8.89 +/- 0.87 17.117% * 30.2011% (0.90 0.02 0.02) = 26.145% kept QD PHE 60 - HG2 LYS+ 112 10.76 +/- 1.12 5.618% * 15.0977% (0.45 0.02 0.02) = 4.290% kept HN LYS+ 66 - HG2 LYS+ 112 15.93 +/- 0.94 0.519% * 31.0863% (0.92 0.02 0.02) = 0.815% HN LYS+ 81 - HG2 LYS+ 112 26.02 +/- 0.78 0.032% * 5.8976% (0.18 0.02 0.02) = 0.010% Distance limit 3.97 A violated in 20 structures by 2.60 A, eliminated. Peak unassigned. Peak 3217 (2.45, 0.36, 25.56 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 4.62, residual support = 239.6: O T QE LYS+ 112 - HG2 LYS+ 112 2.44 +/- 0.44 99.979% * 93.9398% (0.20 10.00 4.62 239.56) = 99.999% kept T HB3 ASP- 62 - HG2 LYS+ 112 10.86 +/- 0.94 0.018% * 4.7049% (0.99 10.00 0.02 0.02) = 0.001% HG3 MET 96 - HG2 LYS+ 112 18.60 +/- 0.80 0.001% * 0.3261% (0.69 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HG2 LYS+ 112 15.95 +/- 0.48 0.002% * 0.0939% (0.20 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HG2 LYS+ 112 27.34 +/- 1.05 0.000% * 0.3965% (0.84 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HG2 LYS+ 112 32.60 +/- 0.92 0.000% * 0.3261% (0.69 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HG2 LYS+ 112 33.53 +/- 1.59 0.000% * 0.2128% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 3218 (2.45, 1.05, 25.56 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 4.65, residual support = 239.6: O T QE LYS+ 112 - HG3 LYS+ 112 2.61 +/- 0.35 99.980% * 93.9398% (0.20 10.00 4.65 239.56) = 99.999% kept T HB3 ASP- 62 - HG3 LYS+ 112 11.21 +/- 1.04 0.017% * 4.7049% (0.99 10.00 0.02 0.02) = 0.001% HG3 MET 96 - HG3 LYS+ 112 18.89 +/- 1.14 0.001% * 0.3261% (0.69 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HG3 LYS+ 112 16.11 +/- 0.98 0.002% * 0.0939% (0.20 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HG3 LYS+ 112 27.47 +/- 1.22 0.000% * 0.3965% (0.84 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HG3 LYS+ 112 32.88 +/- 1.15 0.000% * 0.3261% (0.69 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HG3 LYS+ 112 33.87 +/- 1.66 0.000% * 0.2128% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 3219 (7.36, 1.05, 25.56 ppm): 6 chemical-shift based assignments, quality = 0.302, support = 0.0199, residual support = 0.0199: QE PHE 95 - HG3 LYS+ 112 7.93 +/- 0.97 98.235% * 6.9459% (0.28 0.02 0.02) = 94.962% kept HD1 TRP 49 - HG3 LYS+ 112 18.59 +/- 1.78 0.809% * 24.1093% (0.97 0.02 0.02) = 2.715% kept HN LEU 67 - HG3 LYS+ 112 18.33 +/- 1.07 0.710% * 17.1603% (0.69 0.02 0.02) = 1.696% kept HD2 HIS 22 - HG3 LYS+ 112 24.35 +/- 1.71 0.130% * 24.9820% (1.00 0.02 0.02) = 0.453% HN THR 23 - HG3 LYS+ 112 26.17 +/- 1.11 0.084% * 7.7106% (0.31 0.02 0.02) = 0.090% HD21 ASN 35 - HG3 LYS+ 112 30.86 +/- 2.00 0.032% * 19.0919% (0.76 0.02 0.02) = 0.084% Distance limit 4.10 A violated in 20 structures by 3.81 A, eliminated. Peak unassigned. Peak 3220 (8.51, 1.05, 25.56 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 6.11, residual support = 239.6: HN LYS+ 112 - HG3 LYS+ 112 3.42 +/- 0.40 99.991% * 98.9585% (0.41 6.11 239.56) = 100.000% kept HN ASP- 78 - HG3 LYS+ 112 19.74 +/- 1.11 0.003% * 0.6019% (0.76 0.02 0.02) = 0.000% HN VAL 75 - HG3 LYS+ 112 17.38 +/- 1.13 0.006% * 0.2431% (0.31 0.02 0.02) = 0.000% HN MET 11 - HG3 LYS+ 112 38.36 +/- 2.15 0.000% * 0.1964% (0.25 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.11 A, kept. Peak 3221 (2.45, 1.20, 29.98 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 3.78, residual support = 239.6: O QE LYS+ 112 - HD2 LYS+ 112 2.35 +/- 0.15 99.987% * 78.8554% (0.20 1.00 3.78 239.56) = 100.000% kept HB3 ASP- 62 - HD2 LYS+ 112 11.10 +/- 1.33 0.012% * 2.0898% (0.99 1.00 0.02 0.02) = 0.000% T HG3 MET 96 - HD2 LYS+ 112 19.72 +/- 1.12 0.000% * 14.4829% (0.69 10.00 0.02 0.02) = 0.000% HB3 PHE 45 - HD2 LYS+ 112 17.31 +/- 1.34 0.001% * 0.4173% (0.20 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HD2 LYS+ 112 28.76 +/- 1.14 0.000% * 1.7611% (0.84 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HD2 LYS+ 112 33.68 +/- 1.00 0.000% * 1.4483% (0.69 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HD2 LYS+ 112 34.37 +/- 1.72 0.000% * 0.9453% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 3222 (0.36, 1.11, 29.98 ppm): 3 chemical-shift based assignments, quality = 0.848, support = 5.7, residual support = 239.6: O HG2 LYS+ 112 - HD3 LYS+ 112 2.64 +/- 0.18 99.987% * 99.2484% (0.85 5.70 239.56) = 100.000% kept QG1 VAL 42 - HD3 LYS+ 112 13.19 +/- 0.72 0.008% * 0.3846% (0.94 0.02 0.02) = 0.000% QB ALA 47 - HD3 LYS+ 112 13.87 +/- 1.09 0.006% * 0.3670% (0.89 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 3223 (2.45, 1.11, 29.98 ppm): 7 chemical-shift based assignments, quality = 0.187, support = 3.3, residual support = 239.6: O QE LYS+ 112 - HD3 LYS+ 112 2.42 +/- 0.15 99.978% * 89.4571% (0.19 3.30 239.56) = 99.999% kept HB3 ASP- 62 - HD3 LYS+ 112 10.75 +/- 1.64 0.021% * 2.7167% (0.94 0.02 0.02) = 0.001% HG3 MET 96 - HD3 LYS+ 112 19.36 +/- 0.66 0.000% * 1.8828% (0.65 0.02 0.02) = 0.000% HB3 PHE 45 - HD3 LYS+ 112 17.43 +/- 0.87 0.001% * 0.5424% (0.19 0.02 0.02) = 0.000% HB3 ASP- 86 - HD3 LYS+ 112 28.84 +/- 0.71 0.000% * 2.2894% (0.79 0.02 0.02) = 0.000% HG2 GLU- 29 - HD3 LYS+ 112 33.58 +/- 0.91 0.000% * 1.8828% (0.65 0.02 0.02) = 0.000% HG2 GLU- 36 - HD3 LYS+ 112 34.03 +/- 1.89 0.000% * 1.2288% (0.42 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 3224 (0.36, 2.43, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.749, support = 4.62, residual support = 239.6: O T HG2 LYS+ 112 - QE LYS+ 112 2.44 +/- 0.44 99.780% * 99.5374% (0.75 10.00 4.62 239.56) = 100.000% kept T HG2 LYS+ 112 - HB3 ASP- 62 10.86 +/- 0.94 0.018% * 0.2037% (0.15 10.00 0.02 0.02) = 0.000% QG1 VAL 42 - HB3 ASP- 62 7.99 +/- 0.58 0.149% * 0.0225% (0.17 1.00 0.02 0.02) = 0.000% QG1 VAL 42 - QE LYS+ 112 10.74 +/- 0.60 0.026% * 0.1100% (0.83 1.00 0.02 0.02) = 0.000% QB ALA 47 - QE LYS+ 112 11.02 +/- 1.13 0.024% * 0.1050% (0.79 1.00 0.02 0.02) = 0.000% QB ALA 47 - HB3 ASP- 62 15.61 +/- 0.93 0.003% * 0.0215% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 3225 (0.77, 2.43, 41.54 ppm): 14 chemical-shift based assignments, quality = 0.439, support = 1.45, residual support = 8.57: QD1 ILE 56 - QE LYS+ 112 3.29 +/- 0.55 97.676% * 88.7764% (0.44 1.45 8.57) = 99.992% kept QD1 ILE 56 - HB3 ASP- 62 7.28 +/- 0.51 1.252% * 0.2498% (0.09 0.02 0.02) = 0.004% QG2 VAL 18 - HB3 ASP- 62 8.19 +/- 0.87 0.706% * 0.1952% (0.07 0.02 0.02) = 0.002% QG2 THR 46 - QE LYS+ 112 11.17 +/- 1.18 0.106% * 0.7162% (0.26 0.02 0.02) = 0.001% QG2 VAL 18 - QE LYS+ 112 11.61 +/- 0.64 0.066% * 0.9540% (0.34 0.02 0.02) = 0.001% QD2 LEU 73 - QE LYS+ 112 14.97 +/- 1.11 0.016% * 1.8581% (0.67 0.02 0.02) = 0.000% QG1 VAL 43 - QE LYS+ 112 14.38 +/- 0.50 0.018% * 1.5012% (0.54 0.02 0.02) = 0.000% QD2 LEU 73 - HB3 ASP- 62 12.46 +/- 0.93 0.050% * 0.3802% (0.14 0.02 0.02) = 0.000% QG1 VAL 41 - QE LYS+ 112 17.10 +/- 0.63 0.006% * 1.9383% (0.70 0.02 0.02) = 0.000% QG1 VAL 43 - HB3 ASP- 62 13.06 +/- 0.49 0.034% * 0.3071% (0.11 0.02 0.02) = 0.000% QG1 VAL 41 - HB3 ASP- 62 14.50 +/- 0.44 0.018% * 0.3966% (0.14 0.02 0.02) = 0.000% QG2 THR 46 - HB3 ASP- 62 12.71 +/- 1.19 0.048% * 0.1465% (0.05 0.02 0.02) = 0.000% HG LEU 31 - QE LYS+ 112 22.48 +/- 0.65 0.001% * 2.1421% (0.77 0.02 0.02) = 0.000% HG LEU 31 - HB3 ASP- 62 20.75 +/- 0.98 0.002% * 0.4383% (0.16 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.04 A, kept. Peak 3226 (1.06, 2.43, 41.54 ppm): 10 chemical-shift based assignments, quality = 0.806, support = 4.65, residual support = 239.6: O T HG3 LYS+ 112 - QE LYS+ 112 2.61 +/- 0.35 95.097% * 99.5398% (0.81 10.00 4.65 239.56) = 99.999% kept HG LEU 63 - HB3 ASP- 62 4.87 +/- 0.90 4.782% * 0.0189% (0.15 1.00 0.02 42.60) = 0.001% HG LEU 63 - QE LYS+ 112 10.22 +/- 1.25 0.041% * 0.0925% (0.75 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 112 - HB3 ASP- 62 11.21 +/- 1.04 0.016% * 0.2037% (0.16 10.00 0.02 0.02) = 0.000% QG2 VAL 108 - QE LYS+ 112 10.17 +/- 0.94 0.050% * 0.0257% (0.21 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - QE LYS+ 112 20.31 +/- 0.62 0.001% * 0.0788% (0.64 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HB3 ASP- 62 13.33 +/- 0.58 0.007% * 0.0053% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - QE LYS+ 112 16.72 +/- 0.73 0.002% * 0.0159% (0.13 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HB3 ASP- 62 14.37 +/- 0.98 0.005% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB3 ASP- 62 20.92 +/- 0.62 0.000% * 0.0161% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.01 A, kept. Peak 3227 (1.14, 2.43, 41.54 ppm): 12 chemical-shift based assignments, quality = 0.475, support = 0.0199, residual support = 0.0199: T QG2 VAL 107 - QE LYS+ 112 5.95 +/- 0.52 18.504% * 59.7816% (0.51 10.00 0.02 0.02) = 89.143% kept HG13 ILE 119 - HB3 ASP- 62 4.51 +/- 1.05 73.427% * 1.3045% (0.11 1.00 0.02 0.02) = 7.719% kept HG13 ILE 119 - QE LYS+ 112 8.39 +/- 1.82 5.347% * 6.3761% (0.54 1.00 0.02 0.02) = 2.747% kept QG2 VAL 107 - HB3 ASP- 62 8.31 +/- 0.48 2.199% * 1.2231% (0.10 1.00 0.02 0.02) = 0.217% HG2 LYS+ 121 - QE LYS+ 112 14.63 +/- 1.21 0.107% * 8.2327% (0.70 1.00 0.02 0.02) = 0.071% QB ALA 20 - QE LYS+ 112 15.36 +/- 0.72 0.066% * 9.8344% (0.83 1.00 0.02 0.02) = 0.052% HG2 LYS+ 121 - HB3 ASP- 62 12.87 +/- 0.75 0.176% * 1.6844% (0.14 1.00 0.02 0.02) = 0.024% QB ALA 20 - HB3 ASP- 62 14.01 +/- 0.72 0.110% * 2.0121% (0.17 1.00 0.02 0.02) = 0.018% HG13 ILE 103 - QE LYS+ 112 17.70 +/- 0.63 0.026% * 1.9506% (0.17 1.00 0.02 0.02) = 0.004% HB3 LEU 31 - QE LYS+ 112 23.65 +/- 0.84 0.005% * 5.9782% (0.51 1.00 0.02 0.02) = 0.002% HG13 ILE 103 - HB3 ASP- 62 17.56 +/- 0.83 0.024% * 0.3991% (0.03 1.00 0.02 0.02) = 0.001% HB3 LEU 31 - HB3 ASP- 62 21.68 +/- 0.84 0.008% * 1.2231% (0.10 1.00 0.02 0.02) = 0.001% Distance limit 3.05 A violated in 16 structures by 1.22 A, eliminated. Peak unassigned. Peak 3228 (7.33, 2.43, 41.54 ppm): 14 chemical-shift based assignments, quality = 0.724, support = 0.777, residual support = 2.4: QD PHE 55 - QE LYS+ 112 2.71 +/- 0.80 96.998% * 87.3743% (0.72 0.78 2.40) = 99.949% kept QE PHE 95 - QE LYS+ 112 6.37 +/- 0.62 1.390% * 2.5387% (0.82 0.02 0.02) = 0.042% QE PHE 95 - HB3 ASP- 62 7.44 +/- 0.81 0.982% * 0.5194% (0.17 0.02 0.02) = 0.006% HN LEU 67 - HB3 ASP- 62 7.50 +/- 0.72 0.471% * 0.3428% (0.11 0.02 0.02) = 0.002% QD PHE 55 - HB3 ASP- 62 10.04 +/- 0.86 0.134% * 0.4597% (0.15 0.02 0.02) = 0.001% HN LEU 67 - QE LYS+ 112 14.93 +/- 1.50 0.009% * 1.6755% (0.54 0.02 0.02) = 0.000% HD1 TRP 49 - QE LYS+ 112 16.47 +/- 1.69 0.007% * 0.7994% (0.26 0.02 0.02) = 0.000% HE3 TRP 27 - QE LYS+ 112 19.26 +/- 0.61 0.002% * 2.0739% (0.67 0.02 0.02) = 0.000% HN THR 23 - QE LYS+ 112 22.44 +/- 0.62 0.001% * 2.4995% (0.81 0.02 0.02) = 0.000% HE3 TRP 27 - HB3 ASP- 62 18.52 +/- 0.61 0.003% * 0.4243% (0.14 0.02 0.02) = 0.000% HD2 HIS 22 - QE LYS+ 112 20.68 +/- 1.12 0.001% * 0.5126% (0.17 0.02 0.02) = 0.000% HN THR 23 - HB3 ASP- 62 22.25 +/- 0.75 0.001% * 0.5114% (0.16 0.02 0.02) = 0.000% HD2 HIS 22 - HB3 ASP- 62 19.95 +/- 1.13 0.002% * 0.1049% (0.03 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 ASP- 62 22.83 +/- 1.66 0.001% * 0.1636% (0.05 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.01 A, kept. Peak 3230 (8.17, 2.68, 39.79 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 3.19, residual support = 20.2: HN GLU- 114 - QB ASP- 113 2.49 +/- 0.12 98.476% * 97.9481% (0.84 3.20 20.18) = 99.989% kept HN GLN 116 - QB ASP- 113 5.17 +/- 0.10 1.268% * 0.7195% (0.98 0.02 1.50) = 0.009% HN THR 118 - QB ASP- 113 6.82 +/- 0.37 0.248% * 0.5878% (0.80 0.02 0.02) = 0.002% HN PHE 60 - QB ASP- 113 12.17 +/- 0.14 0.008% * 0.4156% (0.57 0.02 0.02) = 0.000% HN LEU 71 - QB ASP- 113 21.54 +/- 0.34 0.000% * 0.3291% (0.45 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 3231 (8.43, 2.68, 39.79 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.29, residual support = 13.9: O HN ASP- 113 - QB ASP- 113 2.16 +/- 0.06 99.999% * 99.8914% (0.98 3.29 13.86) = 100.000% kept HN MET 92 - QB ASP- 113 15.38 +/- 0.75 0.001% * 0.1086% (0.18 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 3232 (1.74, 4.37, 57.38 ppm): 4 chemical-shift based assignments, quality = 0.408, support = 0.0198, residual support = 0.0198: T QG1 ILE 56 - HA ASP- 113 8.76 +/- 0.31 98.374% * 39.4133% (0.41 10.00 0.02 0.02) = 99.160% kept T HB3 LYS+ 99 - HA ASP- 113 20.69 +/- 0.76 0.594% * 50.4393% (0.53 10.00 0.02 0.02) = 0.767% HB ILE 89 - HA ASP- 113 24.60 +/- 0.51 0.205% * 8.8499% (0.92 1.00 0.02 0.02) = 0.046% HB VAL 43 - HA ASP- 113 19.49 +/- 0.22 0.826% * 1.2975% (0.14 1.00 0.02 0.02) = 0.027% Distance limit 3.56 A violated in 20 structures by 5.20 A, eliminated. Peak unassigned. Peak 3233 (8.17, 4.14, 59.59 ppm): 10 chemical-shift based assignments, quality = 0.763, support = 4.21, residual support = 46.5: O HN GLU- 114 - HA GLU- 114 2.81 +/- 0.02 55.603% * 25.3631% (0.84 3.63 38.23) = 72.047% kept O HN GLN 116 - HA LEU 115 3.62 +/- 0.03 12.291% * 28.7193% (0.45 7.61 103.86) = 18.034% kept HN GLN 116 - HA GLU- 114 4.56 +/- 0.26 3.325% * 25.3041% (0.98 3.09 0.44) = 4.299% kept HN THR 118 - HA GLU- 114 3.57 +/- 0.40 16.190% * 4.9410% (0.80 0.74 0.36) = 4.087% kept HN GLU- 114 - HA LEU 115 5.07 +/- 0.07 1.647% * 14.9139% (0.38 4.64 17.29) = 1.255% kept HN THR 118 - HA LEU 115 3.76 +/- 0.22 10.675% * 0.5106% (0.37 0.17 0.02) = 0.278% HN PHE 60 - HA LEU 115 6.95 +/- 0.31 0.255% * 0.0436% (0.26 0.02 0.02) = 0.001% HN PHE 60 - HA GLU- 114 11.70 +/- 0.29 0.011% * 0.0947% (0.57 0.02 0.02) = 0.000% HN LEU 71 - HA LEU 115 16.63 +/- 0.29 0.001% * 0.0345% (0.21 0.02 0.02) = 0.000% HN LEU 71 - HA GLU- 114 20.11 +/- 0.39 0.000% * 0.0750% (0.45 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 3234 (8.40, 4.14, 59.59 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 7.26, residual support = 182.1: O HN LEU 115 - HA LEU 115 2.80 +/- 0.03 78.823% * 42.8288% (0.41 8.00 232.78) = 76.495% kept O HN LEU 115 - HA GLU- 114 3.57 +/- 0.02 18.283% * 56.7260% (0.90 4.87 17.29) = 23.501% kept HN ASP- 113 - HA GLU- 114 5.03 +/- 0.07 2.339% * 0.0722% (0.28 0.02 20.18) = 0.004% HN ASP- 113 - HA LEU 115 6.49 +/- 0.06 0.503% * 0.0332% (0.13 0.02 0.02) = 0.000% HN PHE 97 - HA LEU 115 10.05 +/- 0.43 0.038% * 0.1071% (0.41 0.02 0.02) = 0.000% HN PHE 97 - HA GLU- 114 11.91 +/- 0.44 0.014% * 0.2327% (0.90 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 3235 (8.17, 2.00, 29.90 ppm): 5 chemical-shift based assignments, quality = 0.802, support = 3.68, residual support = 38.0: O HN GLU- 114 - QB GLU- 114 2.23 +/- 0.13 96.944% * 82.8123% (0.81 3.69 38.23) = 99.515% kept HN THR 118 - QB GLU- 114 4.45 +/- 0.42 2.406% * 16.1171% (0.77 0.75 0.36) = 0.481% HN GLN 116 - QB GLU- 114 5.27 +/- 0.22 0.638% * 0.5261% (0.95 0.02 0.44) = 0.004% HN PHE 60 - QB GLU- 114 10.32 +/- 0.53 0.012% * 0.3039% (0.55 0.02 0.02) = 0.000% HN LEU 71 - QB GLU- 114 17.92 +/- 0.68 0.000% * 0.2406% (0.43 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 3236 (8.40, 2.00, 29.90 ppm): 3 chemical-shift based assignments, quality = 0.84, support = 4.7, residual support = 17.4: HN LEU 115 - QB GLU- 114 3.33 +/- 0.26 81.989% * 82.4668% (0.87 4.77 17.29) = 95.652% kept HN ASP- 113 - QB GLU- 114 4.37 +/- 0.16 17.879% * 17.1873% (0.27 3.20 20.18) = 4.347% kept HN PHE 97 - QB GLU- 114 9.77 +/- 0.58 0.131% * 0.3460% (0.87 0.02 0.02) = 0.001% Distance limit 3.23 A violated in 0 structures by 0.08 A, kept. Peak 3237 (8.17, 2.31, 37.32 ppm): 5 chemical-shift based assignments, quality = 0.839, support = 4.45, residual support = 36.4: HN GLU- 114 - QG GLU- 114 2.62 +/- 0.33 89.954% * 46.6755% (0.83 4.52 38.23) = 95.129% kept HN GLN 116 - QG GLU- 114 4.79 +/- 0.53 3.709% * 45.9153% (0.98 3.79 0.44) = 3.859% kept HN THR 118 - QG GLU- 114 4.44 +/- 0.50 6.242% * 7.1583% (0.80 0.72 0.36) = 1.012% kept HN PHE 60 - QG GLU- 114 8.96 +/- 1.20 0.093% * 0.1401% (0.56 0.02 0.02) = 0.000% HN LEU 71 - QG GLU- 114 17.06 +/- 0.79 0.002% * 0.1109% (0.45 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 3238 (8.38, 2.31, 37.32 ppm): 4 chemical-shift based assignments, quality = 0.447, support = 5.42, residual support = 17.3: HN LEU 115 - QG GLU- 114 2.59 +/- 0.76 99.896% * 98.4449% (0.45 5.42 17.29) = 100.000% kept HN PHE 97 - QG GLU- 114 9.24 +/- 0.62 0.103% * 0.3631% (0.45 0.02 0.02) = 0.000% HN ASN 35 - QG GLU- 114 21.81 +/- 0.62 0.001% * 0.4261% (0.52 0.02 0.02) = 0.000% HN ALA 12 - QG GLU- 114 30.56 +/- 1.51 0.000% * 0.7660% (0.94 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.04 A, kept. Peak 3239 (1.10, 2.31, 37.32 ppm): 6 chemical-shift based assignments, quality = 0.978, support = 0.679, residual support = 3.84: QG1 VAL 107 - QG GLU- 114 2.24 +/- 0.67 99.711% * 93.2558% (0.98 0.68 3.84) = 99.995% kept HD3 LYS+ 112 - QG GLU- 114 7.55 +/- 0.64 0.174% * 2.3418% (0.83 0.02 0.02) = 0.004% HG13 ILE 119 - QG GLU- 114 7.44 +/- 1.34 0.112% * 0.6242% (0.22 0.02 0.02) = 0.001% QG1 VAL 24 - QG GLU- 114 17.73 +/- 1.58 0.001% * 2.5881% (0.92 0.02 0.02) = 0.000% QG2 VAL 24 - QG GLU- 114 18.10 +/- 0.90 0.001% * 0.4910% (0.17 0.02 0.02) = 0.000% HB3 LEU 31 - QG GLU- 114 20.06 +/- 0.91 0.001% * 0.6991% (0.25 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.09 A, kept. Peak 3240 (1.14, 2.00, 29.90 ppm): 6 chemical-shift based assignments, quality = 0.585, support = 0.02, residual support = 3.83: T QG2 VAL 107 - QB GLU- 114 3.41 +/- 0.33 99.075% * 64.8717% (0.59 10.00 0.02 3.84) = 99.896% kept HG13 ILE 119 - QB GLU- 114 8.29 +/- 0.74 0.571% * 6.9190% (0.62 1.00 0.02 0.02) = 0.061% HG2 LYS+ 121 - QB GLU- 114 9.27 +/- 0.55 0.287% * 8.9337% (0.81 1.00 0.02 0.02) = 0.040% HG13 ILE 103 - QB GLU- 114 11.87 +/- 0.63 0.059% * 2.1166% (0.19 1.00 0.02 0.02) = 0.002% QB ALA 20 - QB GLU- 114 17.57 +/- 0.56 0.006% * 10.6718% (0.96 1.00 0.02 0.02) = 0.001% HB3 LEU 31 - QB GLU- 114 20.85 +/- 1.13 0.002% * 6.4872% (0.59 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 12 structures by 0.49 A, eliminated. Peak unassigned. Peak 3243 (4.12, 1.46, 42.01 ppm): 20 chemical-shift based assignments, quality = 0.923, support = 6.42, residual support = 232.8: O T HA LEU 115 - HB3 LEU 115 2.27 +/- 0.05 99.683% * 97.8960% (0.92 10.00 6.42 232.78) = 99.999% kept T HA GLU- 114 - HB3 LEU 115 6.48 +/- 0.18 0.191% * 0.4755% (0.45 10.00 0.02 17.29) = 0.001% T HA ARG+ 54 - HB3 LEU 115 10.83 +/- 0.30 0.009% * 0.8858% (0.84 10.00 0.02 0.02) = 0.000% HA ALA 34 - HB3 LEU 40 7.68 +/- 0.31 0.069% * 0.0100% (0.09 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB3 LEU 40 8.89 +/- 1.23 0.039% * 0.0075% (0.07 1.00 0.02 0.02) = 0.000% T HA LEU 115 - HB3 LEU 40 15.04 +/- 0.42 0.001% * 0.1149% (0.11 10.00 0.02 0.02) = 0.000% HA ALA 124 - HB3 LEU 115 16.03 +/- 0.57 0.001% * 0.0770% (0.73 1.00 0.02 0.02) = 0.000% T HA GLU- 114 - HB3 LEU 40 17.59 +/- 0.44 0.000% * 0.0558% (0.05 10.00 0.02 0.02) = 0.000% HA ASN 28 - HB3 LEU 40 15.16 +/- 0.56 0.001% * 0.0118% (0.11 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB3 LEU 40 14.70 +/- 0.90 0.001% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB3 LEU 115 20.29 +/- 0.93 0.000% * 0.0643% (0.61 1.00 0.02 0.02) = 0.000% HA ALA 34 - HB3 LEU 115 21.53 +/- 0.54 0.000% * 0.0849% (0.80 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB3 LEU 40 12.74 +/- 0.92 0.004% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% T HA ARG+ 54 - HB3 LEU 40 23.03 +/- 0.72 0.000% * 0.1039% (0.10 10.00 0.02 0.02) = 0.000% HA ASN 28 - HB3 LEU 115 23.11 +/- 0.67 0.000% * 0.1003% (0.95 1.00 0.02 0.02) = 0.000% T HA THR 26 - HB3 LEU 40 18.98 +/- 0.84 0.000% * 0.0218% (0.02 10.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 LEU 115 23.57 +/- 0.56 0.000% * 0.0327% (0.31 1.00 0.02 0.02) = 0.000% HA THR 26 - HB3 LEU 115 25.67 +/- 0.65 0.000% * 0.0186% (0.18 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB3 LEU 115 27.62 +/- 0.65 0.000% * 0.0236% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 LEU 40 27.14 +/- 0.50 0.000% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 3244 (0.44, 1.46, 42.01 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 6.14, residual support = 232.8: O T QD1 LEU 115 - HB3 LEU 115 2.48 +/- 0.09 99.992% * 99.7570% (0.87 10.00 6.14 232.78) = 100.000% kept QG1 VAL 75 - HB3 LEU 115 13.59 +/- 0.66 0.004% * 0.1127% (0.98 1.00 0.02 0.02) = 0.000% T QD1 LEU 115 - HB3 LEU 40 15.44 +/- 0.68 0.002% * 0.1170% (0.10 10.00 0.02 0.02) = 0.000% QG1 VAL 75 - HB3 LEU 40 15.19 +/- 0.27 0.002% * 0.0132% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 3245 (0.57, 1.46, 42.01 ppm): 18 chemical-shift based assignments, quality = 0.448, support = 7.34, residual support = 232.8: O T QD2 LEU 115 - HB3 LEU 115 2.51 +/- 0.35 93.507% * 98.9032% (0.45 10.00 7.34 232.78) = 99.994% kept QD2 LEU 63 - HB3 LEU 115 5.87 +/- 0.97 1.360% * 0.2036% (0.92 1.00 0.02 0.02) = 0.003% QD1 LEU 63 - HB3 LEU 115 5.43 +/- 0.59 1.372% * 0.1766% (0.80 1.00 0.02 0.02) = 0.003% QD1 LEU 104 - HB3 LEU 40 4.97 +/- 0.76 2.609% * 0.0058% (0.03 1.00 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 40 6.28 +/- 0.35 0.519% * 0.0097% (0.04 1.00 0.02 20.44) = 0.000% QD2 LEU 63 - HB3 LEU 40 8.05 +/- 1.36 0.138% * 0.0239% (0.11 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HB3 LEU 40 8.04 +/- 0.67 0.127% * 0.0207% (0.09 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 40 6.84 +/- 0.80 0.309% * 0.0058% (0.03 1.00 0.02 9.68) = 0.000% QD1 LEU 73 - HB3 LEU 40 9.94 +/- 0.47 0.037% * 0.0207% (0.09 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HB3 LEU 115 14.96 +/- 0.70 0.003% * 0.1766% (0.80 1.00 0.02 0.02) = 0.000% T QD2 LEU 115 - HB3 LEU 40 14.07 +/- 0.68 0.003% * 0.1160% (0.05 10.00 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 115 14.31 +/- 0.74 0.004% * 0.0828% (0.38 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 LEU 115 13.05 +/- 0.54 0.006% * 0.0491% (0.22 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 115 13.71 +/- 0.81 0.004% * 0.0491% (0.22 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 115 17.64 +/- 0.69 0.001% * 0.0907% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HB3 LEU 115 19.09 +/- 1.14 0.001% * 0.0491% (0.22 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 40 17.16 +/- 0.59 0.001% * 0.0106% (0.05 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HB3 LEU 40 19.00 +/- 0.88 0.001% * 0.0058% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 3246 (8.17, 1.46, 42.01 ppm): 10 chemical-shift based assignments, quality = 0.967, support = 7.96, residual support = 99.9: HN GLN 116 - HB3 LEU 115 3.97 +/- 0.15 55.282% * 69.6558% (0.98 8.20 103.86) = 95.563% kept HN GLU- 114 - HB3 LEU 115 5.81 +/- 0.31 5.912% * 24.5139% (0.84 3.39 17.29) = 3.596% kept HN THR 118 - HB3 LEU 115 5.81 +/- 0.24 5.878% * 5.5806% (0.80 0.80 0.02) = 0.814% HN PHE 60 - HB3 LEU 115 5.51 +/- 0.44 8.664% * 0.0982% (0.57 0.02 0.02) = 0.021% HN LEU 71 - HB3 LEU 40 4.96 +/- 1.05 24.197% * 0.0091% (0.05 0.02 0.02) = 0.005% HN LEU 71 - HB3 LEU 115 17.11 +/- 0.47 0.009% * 0.0777% (0.45 0.02 0.02) = 0.000% HN THR 118 - HB3 LEU 40 14.50 +/- 0.56 0.025% * 0.0163% (0.09 0.02 0.02) = 0.000% HN PHE 60 - HB3 LEU 40 14.70 +/- 0.59 0.021% * 0.0115% (0.07 0.02 0.02) = 0.000% HN GLN 116 - HB3 LEU 40 17.64 +/- 0.45 0.007% * 0.0199% (0.12 0.02 0.02) = 0.000% HN GLU- 114 - HB3 LEU 40 19.42 +/- 0.36 0.004% * 0.0170% (0.10 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.04 A, kept. Peak 3247 (8.40, 1.46, 42.01 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 7.48, residual support = 232.8: O HN LEU 115 - HB3 LEU 115 3.36 +/- 0.26 97.790% * 99.5789% (0.90 7.48 232.78) = 99.998% kept HN ASP- 113 - HB3 LEU 115 6.47 +/- 0.37 1.903% * 0.0826% (0.28 0.02 0.02) = 0.002% HN PHE 97 - HB3 LEU 115 11.33 +/- 0.52 0.075% * 0.2664% (0.90 0.02 0.02) = 0.000% HN PHE 97 - HB3 LEU 40 9.45 +/- 0.48 0.226% * 0.0313% (0.11 0.02 1.56) = 0.000% HN LEU 115 - HB3 LEU 40 17.70 +/- 0.39 0.005% * 0.0313% (0.11 0.02 0.02) = 0.000% HN ASP- 113 - HB3 LEU 40 21.34 +/- 0.39 0.002% * 0.0097% (0.03 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.27 A, kept. Peak 3248 (3.47, 1.98, 42.01 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 0.75, residual support = 2.24: T HA LYS+ 112 - HB2 LEU 115 2.91 +/- 0.33 99.963% * 99.6055% (0.69 10.00 0.75 2.24) = 100.000% kept HB THR 46 - HB2 LEU 115 12.37 +/- 1.27 0.025% * 0.0765% (0.20 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HB2 LEU 115 13.62 +/- 0.38 0.011% * 0.1590% (0.41 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - HB2 LEU 115 24.49 +/- 0.94 0.000% * 0.1590% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 3249 (7.33, 1.98, 42.01 ppm): 7 chemical-shift based assignments, quality = 0.955, support = 1.36, residual support = 2.94: QE PHE 95 - HB2 LEU 115 4.40 +/- 0.86 73.510% * 53.6730% (0.98 1.38 3.42) = 77.231% kept QD PHE 55 - HB2 LEU 115 5.49 +/- 0.70 26.425% * 44.0164% (0.87 1.28 1.31) = 22.768% kept HN LEU 67 - HB2 LEU 115 14.83 +/- 0.95 0.041% * 0.5120% (0.65 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 LEU 115 18.98 +/- 0.70 0.009% * 0.6338% (0.80 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 LEU 115 19.56 +/- 1.42 0.008% * 0.2443% (0.31 0.02 0.02) = 0.000% HN THR 23 - HB2 LEU 115 23.46 +/- 0.72 0.003% * 0.7639% (0.97 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 LEU 115 22.14 +/- 1.22 0.004% * 0.1566% (0.20 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 5 structures by 0.44 A, kept. Peak 3250 (8.18, 1.98, 42.01 ppm): 5 chemical-shift based assignments, quality = 0.776, support = 7.42, residual support = 99.3: HN GLN 116 - HB2 LEU 115 3.49 +/- 0.28 76.181% * 81.1978% (0.80 7.61 103.86) = 94.720% kept HN GLU- 114 - HB2 LEU 115 4.45 +/- 0.15 18.896% * 18.1796% (0.34 4.00 17.29) = 5.260% kept HN THR 118 - HB2 LEU 115 5.89 +/- 0.15 3.505% * 0.2613% (0.98 0.02 0.02) = 0.014% HN PHE 60 - HB2 LEU 115 6.97 +/- 0.39 1.417% * 0.2613% (0.98 0.02 0.02) = 0.006% HN GLU- 15 - HB2 LEU 115 23.99 +/- 0.75 0.001% * 0.1000% (0.38 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.19 A, kept. Peak 3251 (8.40, 1.98, 42.01 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 7.37, residual support = 232.8: O HN LEU 115 - HB2 LEU 115 2.17 +/- 0.12 99.278% * 99.6459% (0.90 7.37 232.78) = 99.999% kept HN ASP- 113 - HB2 LEU 115 4.97 +/- 0.25 0.718% * 0.0838% (0.28 0.02 0.02) = 0.001% HN PHE 97 - HB2 LEU 115 12.04 +/- 0.59 0.004% * 0.2703% (0.90 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 3252 (8.17, 4.12, 59.41 ppm): 15 chemical-shift based assignments, quality = 0.592, support = 5.99, residual support = 75.5: O HN GLN 116 - HA LEU 115 3.62 +/- 0.03 12.282% * 55.8719% (0.82 7.61 103.86) = 60.728% kept O HN GLU- 114 - HA GLU- 114 2.81 +/- 0.02 55.561% * 6.2131% (0.19 3.63 38.23) = 30.550% kept HN GLU- 114 - HA LEU 115 5.07 +/- 0.07 1.646% * 29.0142% (0.70 4.64 17.29) = 4.226% kept HN GLN 116 - HA GLU- 114 4.56 +/- 0.26 3.323% * 6.1986% (0.22 3.09 0.44) = 1.823% kept HN THR 118 - HA GLU- 114 3.57 +/- 0.40 16.179% * 1.2104% (0.18 0.74 0.36) = 1.733% kept HN THR 118 - HA LEU 115 3.76 +/- 0.22 10.667% * 0.9933% (0.67 0.17 0.02) = 0.938% HN PHE 60 - HA LEU 115 6.95 +/- 0.31 0.255% * 0.0848% (0.47 0.02 0.02) = 0.002% HN PHE 60 - HA ARG+ 54 8.66 +/- 0.26 0.067% * 0.0476% (0.27 0.02 0.02) = 0.000% HN GLN 116 - HA ARG+ 54 13.59 +/- 0.29 0.004% * 0.0823% (0.46 0.02 0.02) = 0.000% HN PHE 60 - HA GLU- 114 11.70 +/- 0.29 0.011% * 0.0232% (0.13 0.02 0.02) = 0.000% HN GLU- 114 - HA ARG+ 54 14.81 +/- 0.37 0.003% * 0.0702% (0.39 0.02 0.02) = 0.000% HN THR 118 - HA ARG+ 54 16.58 +/- 0.24 0.001% * 0.0673% (0.37 0.02 0.02) = 0.000% HN LEU 71 - HA LEU 115 16.63 +/- 0.29 0.001% * 0.0672% (0.37 0.02 0.02) = 0.000% HN LEU 71 - HA ARG+ 54 21.73 +/- 0.37 0.000% * 0.0377% (0.21 0.02 0.02) = 0.000% HN LEU 71 - HA GLU- 114 20.11 +/- 0.39 0.000% * 0.0184% (0.10 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 3253 (8.40, 4.12, 59.41 ppm): 9 chemical-shift based assignments, quality = 0.729, support = 7.88, residual support = 224.8: O HN LEU 115 - HA LEU 115 2.80 +/- 0.03 78.812% * 85.1654% (0.75 8.00 232.78) = 96.275% kept O HN LEU 115 - HA GLU- 114 3.57 +/- 0.02 18.281% * 14.2034% (0.20 4.87 17.29) = 3.724% kept HN ASP- 113 - HA GLU- 114 5.03 +/- 0.07 2.339% * 0.0181% (0.06 0.02 20.18) = 0.001% HN ASP- 113 - HA LEU 115 6.49 +/- 0.06 0.503% * 0.0660% (0.23 0.02 0.02) = 0.000% HN PHE 97 - HA LEU 115 10.05 +/- 0.43 0.038% * 0.2130% (0.75 0.02 0.02) = 0.000% HN LEU 115 - HA ARG+ 54 13.14 +/- 0.30 0.007% * 0.1194% (0.42 0.02 0.02) = 0.000% HN PHE 97 - HA GLU- 114 11.91 +/- 0.44 0.014% * 0.0583% (0.20 0.02 0.02) = 0.000% HN ASP- 113 - HA ARG+ 54 13.96 +/- 0.37 0.005% * 0.0370% (0.13 0.02 0.02) = 0.000% HN PHE 97 - HA ARG+ 54 18.94 +/- 0.46 0.001% * 0.1194% (0.42 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 3254 (8.40, 1.48, 26.92 ppm): 6 chemical-shift based assignments, quality = 0.778, support = 7.52, residual support = 232.8: HN LEU 115 - HG LEU 115 3.09 +/- 0.66 94.122% * 99.4459% (0.78 7.52 232.78) = 99.995% kept HN ASP- 113 - HG LEU 115 5.03 +/- 1.05 5.114% * 0.0820% (0.24 0.02 0.02) = 0.004% HN PHE 97 - HG LEU 40 7.75 +/- 0.39 0.713% * 0.0899% (0.26 0.02 1.56) = 0.001% HN PHE 97 - HG LEU 115 13.50 +/- 0.58 0.038% * 0.2646% (0.78 0.02 0.02) = 0.000% HN LEU 115 - HG LEU 40 15.98 +/- 0.34 0.010% * 0.0899% (0.26 0.02 0.02) = 0.000% HN ASP- 113 - HG LEU 40 19.62 +/- 0.34 0.003% * 0.0279% (0.08 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 2 structures by 0.13 A, kept. Peak 3255 (6.91, 0.43, 25.13 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 0.02, residual support = 0.02: HN LYS+ 65 - QD1 LEU 115 10.25 +/- 0.67 100.000% *100.0000% (0.87 0.02 0.02) = 100.000% kept Distance limit 3.72 A violated in 20 structures by 6.53 A, eliminated. Peak unassigned. Peak 3256 (7.32, 0.43, 25.13 ppm): 6 chemical-shift based assignments, quality = 0.88, support = 0.963, residual support = 1.67: QD PHE 55 - QD1 LEU 115 2.92 +/- 0.90 81.949% * 50.1110% (0.95 0.87 1.31) = 82.752% kept QE PHE 95 - QD1 LEU 115 3.98 +/- 0.41 18.024% * 47.4879% (0.57 1.38 3.42) = 17.248% kept HN LEU 67 - QD1 LEU 115 12.15 +/- 0.82 0.022% * 0.2397% (0.20 0.02 0.02) = 0.000% HE3 TRP 27 - QD1 LEU 115 16.35 +/- 0.52 0.003% * 1.1873% (0.98 0.02 0.02) = 0.000% HN THR 23 - QD1 LEU 115 19.64 +/- 0.44 0.001% * 0.6373% (0.53 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 115 20.57 +/- 0.52 0.001% * 0.3368% (0.28 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 1 structures by 0.04 A, kept. Peak 3257 (7.19, 0.43, 25.13 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 2.25, residual support = 16.2: QD PHE 59 - QD1 LEU 115 3.38 +/- 0.44 99.969% * 97.4842% (0.95 2.25 16.25) = 100.000% kept HH2 TRP 49 - QD1 LEU 115 14.30 +/- 0.71 0.022% * 0.7652% (0.84 0.02 0.02) = 0.000% HE21 GLN 30 - QD1 LEU 115 17.51 +/- 0.95 0.006% * 0.8841% (0.97 0.02 0.02) = 0.000% HD1 TRP 27 - QD1 LEU 115 19.94 +/- 0.67 0.003% * 0.8666% (0.95 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.13 A, kept. Peak 3258 (7.03, 0.59, 23.43 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 0.02, residual support = 3.41: QD PHE 95 - QD2 LEU 115 5.55 +/- 0.46 99.224% * 75.7271% (0.84 0.02 3.42) = 99.750% kept HN ALA 47 - QD2 LEU 115 12.64 +/- 0.45 0.776% * 24.2729% (0.27 0.02 0.02) = 0.250% Distance limit 3.34 A violated in 20 structures by 2.21 A, eliminated. Peak unassigned. Peak 3259 (7.25, 0.59, 23.43 ppm): 5 chemical-shift based assignments, quality = 0.903, support = 1.53, residual support = 16.2: QE PHE 59 - QD2 LEU 115 3.81 +/- 0.43 37.245% * 79.2720% (0.89 1.97 16.25) = 70.751% kept HN PHE 59 - QD2 LEU 115 3.48 +/- 0.48 62.201% * 19.6200% (0.93 0.47 16.25) = 29.244% kept HN HIS 122 - QD2 LEU 115 8.32 +/- 0.37 0.352% * 0.3905% (0.43 0.02 0.02) = 0.003% HN LYS+ 66 - QD2 LEU 115 9.03 +/- 0.60 0.201% * 0.3905% (0.43 0.02 0.02) = 0.002% HH2 TRP 87 - QD2 LEU 115 23.04 +/- 0.98 0.001% * 0.3269% (0.36 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 3 structures by 0.40 A, kept. Peak 3260 (1.01, 4.01, 60.31 ppm): 8 chemical-shift based assignments, quality = 0.607, support = 4.0, residual support = 14.5: T QD1 ILE 119 - HA GLN 116 2.86 +/- 0.55 99.825% * 99.5742% (0.61 10.00 4.00 14.48) = 100.000% kept QD1 LEU 67 - HA GLN 116 10.60 +/- 1.71 0.086% * 0.0560% (0.34 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HA GLN 116 12.57 +/- 0.49 0.023% * 0.0616% (0.38 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HA GLN 116 11.60 +/- 0.29 0.034% * 0.0325% (0.20 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HA GLN 116 13.84 +/- 0.34 0.012% * 0.0507% (0.31 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HA GLN 116 13.62 +/- 0.46 0.014% * 0.0409% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 75 - HA GLN 116 18.77 +/- 0.54 0.002% * 0.1553% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA GLN 116 17.40 +/- 0.85 0.003% * 0.0288% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.07 A, kept. Peak 3261 (0.59, 4.01, 60.31 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 6.31, residual support = 103.9: QD2 LEU 115 - HA GLN 116 2.19 +/- 0.19 99.529% * 98.5642% (0.92 6.31 103.86) = 99.999% kept QD2 LEU 63 - HA GLN 116 6.12 +/- 0.82 0.337% * 0.1518% (0.45 0.02 0.02) = 0.001% QD1 LEU 63 - HA GLN 116 6.91 +/- 0.45 0.131% * 0.3318% (0.98 0.02 0.02) = 0.000% QD1 LEU 104 - HA GLN 116 12.75 +/- 0.38 0.003% * 0.2325% (0.69 0.02 0.02) = 0.000% QD1 LEU 73 - HA GLN 116 17.52 +/- 0.57 0.000% * 0.3318% (0.98 0.02 0.02) = 0.000% QD2 LEU 80 - HA GLN 116 21.23 +/- 0.65 0.000% * 0.3036% (0.90 0.02 0.02) = 0.000% QG1 VAL 83 - HA GLN 116 22.18 +/- 0.74 0.000% * 0.0844% (0.25 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 3262 (7.93, 4.01, 60.31 ppm): 5 chemical-shift based assignments, quality = 0.566, support = 2.41, residual support = 14.5: HN ILE 119 - HA GLN 116 3.45 +/- 0.17 99.996% * 97.0526% (0.57 2.41 14.48) = 100.000% kept HN CYS 21 - HA GLN 116 21.37 +/- 0.55 0.002% * 1.3740% (0.97 0.02 0.02) = 0.000% HN LYS+ 33 - HA GLN 116 26.17 +/- 0.50 0.001% * 0.8060% (0.57 0.02 0.02) = 0.000% HN ILE 89 - HA GLN 116 26.12 +/- 0.56 0.001% * 0.4856% (0.34 0.02 0.02) = 0.000% HN SER 37 - HA GLN 116 25.76 +/- 0.44 0.001% * 0.2818% (0.20 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.07 A, kept. Peak 3263 (8.17, 4.01, 60.31 ppm): 5 chemical-shift based assignments, quality = 0.978, support = 6.98, residual support = 121.6: O HN GLN 116 - HA GLN 116 2.77 +/- 0.04 95.812% * 74.7501% (0.98 7.03 123.14) = 98.737% kept HN THR 118 - HA GLN 116 4.83 +/- 0.27 3.684% * 24.8485% (0.80 2.86 0.02) = 1.262% kept HN GLU- 114 - HA GLN 116 6.97 +/- 0.12 0.380% * 0.1813% (0.84 0.02 0.44) = 0.001% HN PHE 60 - HA GLN 116 8.43 +/- 0.36 0.123% * 0.1229% (0.57 0.02 0.02) = 0.000% HN LEU 71 - HA GLN 116 18.09 +/- 0.37 0.001% * 0.0973% (0.45 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 3264 (4.38, 2.37, 29.51 ppm): 9 chemical-shift based assignments, quality = 0.487, support = 0.75, residual support = 1.5: HA ASP- 113 - HB2 GLN 116 3.24 +/- 0.23 99.572% * 66.5564% (0.49 1.00 0.75 1.50) = 99.964% kept HA ILE 56 - HB2 GLN 116 8.63 +/- 0.40 0.322% * 3.5189% (0.97 1.00 0.02 0.02) = 0.017% T HA PRO 58 - HB2 GLN 116 10.94 +/- 0.54 0.076% * 14.9903% (0.41 10.00 0.02 0.02) = 0.017% HA LEU 123 - HB2 GLN 116 13.17 +/- 0.34 0.025% * 3.6382% (1.00 1.00 0.02 0.02) = 0.001% HA LYS+ 99 - HB2 GLN 116 20.23 +/- 0.53 0.002% * 3.0456% (0.84 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB2 GLN 116 20.32 +/- 0.42 0.002% * 2.0644% (0.57 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB2 GLN 116 27.47 +/- 1.11 0.000% * 3.4492% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB2 GLN 116 24.16 +/- 0.67 0.001% * 1.3685% (0.38 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 GLN 116 30.36 +/- 0.97 0.000% * 1.3685% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.01 A, kept. Peak 3265 (0.57, 2.37, 29.51 ppm): 9 chemical-shift based assignments, quality = 0.448, support = 7.03, residual support = 103.9: QD2 LEU 115 - HB2 GLN 116 3.04 +/- 0.51 99.361% * 97.5374% (0.45 7.03 103.86) = 99.997% kept QD2 LEU 63 - HB2 GLN 116 8.31 +/- 0.85 0.370% * 0.5713% (0.92 0.02 0.02) = 0.002% QD1 LEU 63 - HB2 GLN 116 8.86 +/- 0.42 0.244% * 0.4956% (0.80 0.02 0.02) = 0.001% QD1 LEU 104 - HB2 GLN 116 14.38 +/- 0.41 0.013% * 0.1378% (0.22 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 GLN 116 19.29 +/- 0.58 0.002% * 0.4956% (0.80 0.02 0.02) = 0.000% QG2 VAL 41 - HB2 GLN 116 18.07 +/- 0.58 0.003% * 0.2323% (0.38 0.02 0.02) = 0.000% QD2 LEU 98 - HB2 GLN 116 17.29 +/- 0.73 0.004% * 0.1378% (0.22 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 GLN 116 22.46 +/- 0.67 0.001% * 0.2544% (0.41 0.02 0.02) = 0.000% QD1 LEU 80 - HB2 GLN 116 23.91 +/- 1.17 0.001% * 0.1378% (0.22 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 3266 (0.59, 2.54, 34.75 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 7.0, residual support = 103.9: QD2 LEU 115 - HG2 GLN 116 2.46 +/- 0.66 99.450% * 98.7971% (1.00 7.00 103.86) = 99.999% kept QD1 LEU 63 - HG2 GLN 116 8.29 +/- 0.61 0.142% * 0.2357% (0.84 0.02 0.02) = 0.000% QD2 LEU 63 - HG2 GLN 116 7.57 +/- 0.87 0.395% * 0.0704% (0.25 0.02 0.02) = 0.000% QD1 LEU 104 - HG2 GLN 116 14.34 +/- 0.50 0.012% * 0.2531% (0.90 0.02 0.02) = 0.000% QD1 LEU 73 - HG2 GLN 116 18.75 +/- 0.79 0.001% * 0.2357% (0.84 0.02 0.02) = 0.000% QD2 LEU 80 - HG2 GLN 116 22.18 +/- 0.78 0.001% * 0.2816% (1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG2 GLN 116 23.19 +/- 0.85 0.000% * 0.1265% (0.45 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 2 structures by 0.07 A, kept. Peak 3267 (7.40, 2.54, 34.75 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 4.31, residual support = 123.1: O HE21 GLN 116 - HG2 GLN 116 2.44 +/- 0.40 99.122% * 98.4741% (0.65 4.31 123.14) = 99.998% kept HN ALA 120 - HG2 GLN 116 5.99 +/- 0.54 0.845% * 0.1965% (0.28 0.02 0.30) = 0.002% HN ALA 57 - HG2 GLN 116 10.35 +/- 1.11 0.034% * 0.5131% (0.73 0.02 0.02) = 0.000% HE21 GLN 90 - HG2 GLN 116 27.48 +/- 1.02 0.000% * 0.6926% (0.98 0.02 0.02) = 0.000% HD21 ASN 35 - HG2 GLN 116 28.72 +/- 1.61 0.000% * 0.1237% (0.18 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 3268 (8.18, 2.54, 34.75 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 7.36, residual support = 123.1: HN GLN 116 - HG2 GLN 116 3.48 +/- 0.17 95.283% * 99.1003% (0.80 7.36 123.14) = 99.986% kept HN THR 118 - HG2 GLN 116 6.54 +/- 0.59 3.289% * 0.3294% (0.98 0.02 0.02) = 0.011% HN GLU- 114 - HG2 GLN 116 7.46 +/- 0.39 1.116% * 0.1146% (0.34 0.02 0.44) = 0.001% HN PHE 60 - HG2 GLN 116 9.18 +/- 0.83 0.311% * 0.3294% (0.98 0.02 0.02) = 0.001% HN GLU- 15 - HG2 GLN 116 23.79 +/- 0.99 0.001% * 0.1261% (0.38 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.01 A, kept. Peak 3269 (7.34, 2.37, 29.51 ppm): 8 chemical-shift based assignments, quality = 0.552, support = 0.0199, residual support = 0.0199: QD PHE 55 - HB2 GLN 116 7.55 +/- 0.47 70.055% * 6.8436% (0.34 0.02 0.02) = 50.867% kept QE PHE 95 - HB2 GLN 116 8.89 +/- 0.62 28.667% * 15.3326% (0.76 0.02 0.02) = 46.635% kept HN LEU 67 - HB2 GLN 116 15.35 +/- 0.85 1.034% * 20.0629% (1.00 0.02 0.02) = 2.202% kept HD1 TRP 49 - HB2 GLN 116 24.25 +/- 1.46 0.074% * 16.7579% (0.84 0.02 0.02) = 0.132% HD2 HIS 22 - HB2 GLN 116 26.41 +/- 1.11 0.040% * 13.7814% (0.69 0.02 0.02) = 0.058% HE3 TRP 27 - HB2 GLN 116 23.45 +/- 0.41 0.080% * 5.5782% (0.28 0.02 0.02) = 0.047% HN THR 23 - HB2 GLN 116 28.01 +/- 0.50 0.027% * 16.0651% (0.80 0.02 0.02) = 0.047% HD21 ASN 35 - HB2 GLN 116 29.08 +/- 1.64 0.023% * 5.5782% (0.28 0.02 0.02) = 0.014% Distance limit 3.66 A violated in 20 structures by 3.44 A, eliminated. Peak unassigned. Peak 3270 (8.17, 2.37, 29.51 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 7.64, residual support = 123.1: O HN GLN 116 - HB2 GLN 116 2.06 +/- 0.04 99.426% * 99.2971% (0.98 7.64 123.14) = 99.999% kept HN GLU- 114 - HB2 GLN 116 5.40 +/- 0.26 0.316% * 0.2215% (0.84 0.02 0.44) = 0.001% HN THR 118 - HB2 GLN 116 5.61 +/- 0.25 0.252% * 0.2124% (0.80 0.02 0.02) = 0.001% HN PHE 60 - HB2 GLN 116 10.27 +/- 0.42 0.007% * 0.1501% (0.57 0.02 0.02) = 0.000% HN LEU 71 - HB2 GLN 116 20.75 +/- 0.34 0.000% * 0.1189% (0.45 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 3271 (8.67, 2.37, 29.51 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 4.88, residual support = 27.9: HN SER 117 - HB2 GLN 116 3.12 +/- 0.21 99.999% * 99.5592% (0.98 4.88 27.89) = 100.000% kept HN GLY 16 - HB2 GLN 116 21.88 +/- 0.62 0.001% * 0.3481% (0.84 0.02 0.02) = 0.000% HN SER 82 - HB2 GLN 116 30.60 +/- 0.55 0.000% * 0.0928% (0.22 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.02 A, kept. Peak 3272 (8.67, 4.01, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 4.88, residual support = 27.9: O HN SER 117 - HA GLN 116 3.61 +/- 0.03 99.995% * 99.5592% (0.98 4.88 27.89) = 100.000% kept HN GLY 16 - HA GLN 116 19.07 +/- 0.59 0.005% * 0.3481% (0.84 0.02 0.02) = 0.000% HN SER 82 - HA GLN 116 29.52 +/- 0.51 0.000% * 0.0928% (0.22 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 3273 (1.48, 4.24, 61.69 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 2.04, residual support = 6.04: T QB ALA 120 - HA SER 117 2.96 +/- 0.12 89.721% * 99.2618% (0.92 10.00 2.04 6.04) = 99.997% kept HD2 LYS+ 121 - HA SER 117 4.75 +/- 1.24 9.620% * 0.0188% (0.18 1.00 0.02 0.02) = 0.002% HG LEU 115 - HA SER 117 7.37 +/- 0.56 0.434% * 0.0993% (0.92 1.00 0.02 2.12) = 0.000% HB3 LEU 115 - HA SER 117 8.23 +/- 0.17 0.202% * 0.0404% (0.38 1.00 0.02 2.12) = 0.000% HG LEU 67 - HA SER 117 14.67 +/- 2.32 0.009% * 0.0523% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA SER 117 16.35 +/- 0.60 0.003% * 0.1075% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA SER 117 14.98 +/- 0.73 0.006% * 0.0404% (0.38 1.00 0.02 0.02) = 0.000% T QG2 THR 26 - HA SER 117 24.04 +/- 0.45 0.000% * 0.2990% (0.28 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA SER 117 16.60 +/- 0.84 0.003% * 0.0239% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA SER 117 20.61 +/- 0.60 0.001% * 0.0566% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.01 A, kept. Peak 3274 (7.40, 4.24, 61.69 ppm): 5 chemical-shift based assignments, quality = 0.399, support = 1.37, residual support = 13.2: HN ALA 120 - HA SER 117 3.40 +/- 0.13 90.802% * 16.8578% (0.28 1.02 6.04) = 67.323% kept HE21 GLN 116 - HA SER 117 5.23 +/- 0.63 9.184% * 80.9003% (0.65 2.10 27.89) = 32.677% kept HN ALA 57 - HA SER 117 14.87 +/- 0.19 0.013% * 0.8653% (0.73 0.02 0.02) = 0.001% HE21 GLN 90 - HA SER 117 29.62 +/- 1.07 0.000% * 1.1680% (0.98 0.02 0.02) = 0.000% HD21 ASN 35 - HA SER 117 27.02 +/- 1.85 0.000% * 0.2087% (0.18 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 3275 (8.68, 4.24, 61.69 ppm): 3 chemical-shift based assignments, quality = 0.566, support = 3.53, residual support = 17.6: O HN SER 117 - HA SER 117 2.76 +/- 0.02 99.999% * 99.4630% (0.57 3.53 17.57) = 100.000% kept HN GLY 16 - HA SER 117 21.41 +/- 0.59 0.000% * 0.3398% (0.34 0.02 0.02) = 0.000% HN ALA 20 - HA SER 117 24.76 +/- 0.42 0.000% * 0.1971% (0.20 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 3278 (7.30, 3.93, 63.04 ppm): 15 chemical-shift based assignments, quality = 0.191, support = 0.0194, residual support = 0.0194: HN LYS+ 81 - QB SER 85 6.17 +/- 0.32 72.185% * 3.4992% (0.12 0.02 0.02) = 57.777% kept HN LYS+ 81 - QB SER 48 8.93 +/- 0.74 9.408% * 5.8981% (0.20 0.02 0.02) = 12.692% kept QD PHE 55 - QB SER 117 10.21 +/- 0.45 3.798% * 14.4446% (0.49 0.02 0.02) = 12.548% kept QE PHE 95 - QB SER 117 9.02 +/- 0.54 7.706% * 4.5788% (0.15 0.02 0.02) = 8.071% kept QD PHE 60 - QB SER 117 11.43 +/- 1.07 2.111% * 12.2000% (0.41 0.02 0.02) = 5.889% kept QD PHE 60 - QB SER 48 12.66 +/- 0.98 1.173% * 3.1728% (0.11 0.02 0.02) = 0.851% QD PHE 55 - QB SER 48 13.46 +/- 0.84 0.732% * 3.7566% (0.13 0.02 0.02) = 0.629% HE3 TRP 27 - QB SER 48 14.57 +/- 0.70 0.442% * 4.3694% (0.15 0.02 0.02) = 0.441% QE PHE 95 - QB SER 48 11.94 +/- 0.74 1.513% * 1.1908% (0.04 0.02 0.02) = 0.412% HE3 TRP 27 - QB SER 85 14.07 +/- 0.88 0.555% * 2.5923% (0.09 0.02 0.02) = 0.329% HE3 TRP 27 - QB SER 117 20.45 +/- 0.54 0.055% * 16.8009% (0.57 0.02 0.02) = 0.212% HN LYS+ 81 - QB SER 117 27.15 +/- 0.50 0.010% * 22.6789% (0.76 0.02 0.02) = 0.052% QD PHE 60 - QB SER 85 18.04 +/- 0.33 0.117% * 1.8824% (0.06 0.02 0.02) = 0.050% QE PHE 95 - QB SER 85 17.22 +/- 0.50 0.156% * 0.7065% (0.02 0.02 0.02) = 0.025% QD PHE 55 - QB SER 85 21.52 +/- 0.96 0.041% * 2.2287% (0.08 0.02 0.02) = 0.021% Distance limit 3.74 A violated in 20 structures by 2.14 A, eliminated. Peak unassigned. Peak 3280 (0.23, 3.88, 26.66 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.62, residual support = 35.7: O T QG2 THR 118 - HB THR 118 2.16 +/- 0.01 100.000% *100.0000% (0.98 10.00 3.62 35.74) = 100.000% kept Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 3281 (1.10, 3.88, 26.66 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 1.5, residual support = 5.63: QG1 VAL 107 - HB THR 118 1.89 +/- 0.16 98.851% * 96.8315% (0.98 1.50 5.63) = 99.996% kept HG13 ILE 119 - HB THR 118 4.49 +/- 1.01 1.145% * 0.2932% (0.22 0.02 35.54) = 0.004% HD3 LYS+ 112 - HB THR 118 10.35 +/- 1.05 0.004% * 1.1002% (0.84 0.02 0.02) = 0.000% QG1 VAL 24 - HB THR 118 19.52 +/- 1.52 0.000% * 1.2159% (0.92 0.02 0.02) = 0.000% HB3 LEU 31 - HB THR 118 20.14 +/- 1.02 0.000% * 0.3284% (0.25 0.02 0.02) = 0.000% QG2 VAL 24 - HB THR 118 19.68 +/- 0.67 0.000% * 0.2307% (0.18 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 3282 (7.24, 3.88, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 1.81, residual support = 5.68: QE PHE 59 - HB THR 118 2.04 +/- 0.30 99.802% * 93.9115% (0.45 1.81 5.68) = 99.996% kept HN HIS 122 - HB THR 118 6.60 +/- 0.27 0.170% * 2.1404% (0.92 0.02 4.64) = 0.004% HN PHE 59 - HB THR 118 8.62 +/- 0.28 0.027% * 1.9367% (0.84 0.02 5.68) = 0.001% HH2 TRP 87 - HB THR 118 24.64 +/- 1.28 0.000% * 2.0113% (0.87 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 3283 (8.18, 3.88, 26.66 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.89, residual support = 35.7: O HN THR 118 - HB THR 118 2.30 +/- 0.14 98.978% * 98.7063% (0.98 3.89 35.74) = 99.996% kept HN GLN 116 - HB THR 118 5.26 +/- 0.27 0.761% * 0.4148% (0.80 0.02 0.02) = 0.003% HN GLU- 114 - HB THR 118 6.54 +/- 0.34 0.216% * 0.1767% (0.34 0.02 0.36) = 0.000% HN PHE 60 - HB THR 118 8.39 +/- 0.29 0.044% * 0.5078% (0.98 0.02 0.02) = 0.000% HN GLU- 15 - HB THR 118 22.29 +/- 0.87 0.000% * 0.1944% (0.38 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 3284 (0.26, 3.69, 26.01 ppm): 1 chemical-shift based assignment, quality = 0.138, support = 3.62, residual support = 35.7: O T QG2 THR 118 - HA THR 118 2.50 +/- 0.12 100.000% *100.0000% (0.14 10.00 3.62 35.74) = 100.000% kept Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 3285 (0.95, 3.69, 26.01 ppm): 5 chemical-shift based assignments, quality = 0.862, support = 0.0199, residual support = 35.4: T QG2 ILE 119 - HA THR 118 6.01 +/- 0.12 86.978% * 82.9340% (0.87 10.00 0.02 35.54) = 99.544% kept QG2 ILE 103 - HA THR 118 8.64 +/- 0.46 10.512% * 1.5050% (0.16 1.00 0.02 0.02) = 0.218% QD1 ILE 103 - HA THR 118 11.25 +/- 0.54 2.138% * 7.1780% (0.75 1.00 0.02 0.02) = 0.212% QD2 LEU 71 - HA THR 118 15.88 +/- 0.54 0.266% * 6.2402% (0.65 1.00 0.02 0.02) = 0.023% HG3 LYS+ 74 - HA THR 118 18.49 +/- 0.63 0.106% * 2.1428% (0.22 1.00 0.02 0.02) = 0.003% Distance limit 3.09 A violated in 20 structures by 2.93 A, eliminated. Peak unassigned. Peak 3286 (1.10, 3.69, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.694, support = 2.34, residual support = 13.8: QG1 VAL 107 - HA THR 118 3.98 +/- 0.16 88.904% * 24.6419% (0.88 1.00 1.50 5.63) = 72.780% kept T HG13 ILE 119 - HA THR 118 5.89 +/- 0.84 10.979% * 74.6264% (0.20 10.00 4.60 35.54) = 27.219% kept HD3 LYS+ 112 - HA THR 118 12.53 +/- 1.15 0.103% * 0.2800% (0.75 1.00 0.02 0.02) = 0.001% QG1 VAL 24 - HA THR 118 20.95 +/- 1.44 0.005% * 0.3094% (0.83 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA THR 118 20.61 +/- 1.06 0.005% * 0.0836% (0.22 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HA THR 118 20.90 +/- 0.72 0.004% * 0.0587% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 4 structures by 0.54 A, kept. Peak 3287 (1.50, 3.69, 26.01 ppm): 10 chemical-shift based assignments, quality = 0.708, support = 2.59, residual support = 10.7: HD2 LYS+ 121 - HA THR 118 2.20 +/- 0.51 84.584% * 32.4038% (0.89 1.00 2.45 10.68) = 72.850% kept T HB3 LYS+ 121 - HA THR 118 3.41 +/- 0.36 15.375% * 66.4362% (0.22 10.00 2.97 10.68) = 27.150% kept QD LYS+ 66 - HA THR 118 10.88 +/- 1.12 0.007% * 0.1935% (0.65 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA THR 118 9.90 +/- 0.42 0.012% * 0.0664% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA THR 118 9.31 +/- 0.38 0.016% * 0.0467% (0.16 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA THR 118 12.23 +/- 0.64 0.004% * 0.0593% (0.20 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA THR 118 15.58 +/- 0.59 0.001% * 0.2664% (0.90 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA THR 118 17.77 +/- 0.58 0.000% * 0.2225% (0.75 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA THR 118 20.92 +/- 0.51 0.000% * 0.2641% (0.89 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA THR 118 16.59 +/- 0.88 0.001% * 0.0411% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 3288 (2.05, 3.69, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.684, support = 0.0199, residual support = 35.4: T HB ILE 119 - HA THR 118 5.69 +/- 0.14 97.077% * 57.0728% (0.69 10.00 0.02 35.54) = 99.736% kept HB VAL 108 - HA THR 118 11.57 +/- 0.32 1.410% * 7.0645% (0.85 1.00 0.02 0.02) = 0.179% HB2 PRO 93 - HA THR 118 15.04 +/- 0.58 0.297% * 7.0645% (0.85 1.00 0.02 0.02) = 0.038% HG2 PRO 58 - HA THR 118 12.99 +/- 0.69 0.727% * 1.3079% (0.16 1.00 0.02 0.02) = 0.017% HB3 GLU- 100 - HA THR 118 17.73 +/- 0.77 0.114% * 5.1298% (0.62 1.00 0.02 0.02) = 0.011% HB2 ARG+ 54 - HA THR 118 19.49 +/- 0.32 0.060% * 7.3202% (0.88 1.00 0.02 0.02) = 0.008% HB2 GLN 30 - HA THR 118 21.12 +/- 0.77 0.039% * 5.7073% (0.69 1.00 0.02 0.02) = 0.004% HB3 PRO 68 - HA THR 118 16.92 +/- 0.93 0.155% * 1.1523% (0.14 1.00 0.02 0.02) = 0.003% HG3 PRO 52 - HA THR 118 18.72 +/- 1.03 0.081% * 1.3079% (0.16 1.00 0.02 0.02) = 0.002% HG3 GLN 30 - HA THR 118 23.04 +/- 0.77 0.023% * 3.3482% (0.40 1.00 0.02 0.02) = 0.001% HB2 GLU- 14 - HA THR 118 25.32 +/- 1.10 0.013% * 1.6626% (0.20 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HA THR 118 32.05 +/- 2.97 0.004% * 1.8622% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 20 structures by 1.97 A, eliminated. Peak unassigned. Peak 3289 (2.28, 3.69, 26.01 ppm): 8 chemical-shift based assignments, quality = 0.401, support = 0.0199, residual support = 35.4: T HG12 ILE 119 - HA THR 118 5.91 +/- 0.19 98.531% * 44.9828% (0.40 10.00 0.02 35.54) = 99.698% kept HB2 ASP- 44 - HA THR 118 13.34 +/- 0.59 0.788% * 9.4912% (0.85 1.00 0.02 0.02) = 0.168% HB3 PHE 72 - HA THR 118 14.41 +/- 0.79 0.508% * 8.7032% (0.78 1.00 0.02 0.02) = 0.099% QG GLU- 15 - HA THR 118 18.86 +/- 0.95 0.098% * 9.9446% (0.89 1.00 0.02 0.02) = 0.022% QG GLU- 14 - HA THR 118 23.63 +/- 1.21 0.026% * 9.2620% (0.83 1.00 0.02 0.02) = 0.005% QG GLN 90 - HA THR 118 23.40 +/- 0.65 0.026% * 8.0341% (0.72 1.00 0.02 0.02) = 0.005% QB MET 11 - HA THR 118 28.79 +/- 2.23 0.009% * 8.0341% (0.72 1.00 0.02 0.02) = 0.002% HB2 GLU- 29 - HA THR 118 26.21 +/- 0.64 0.013% * 1.5481% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 20 structures by 2.18 A, eliminated. Peak unassigned. Peak 3290 (3.89, 3.69, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.718, support = 3.23, residual support = 35.7: O T HB THR 118 - HA THR 118 3.05 +/- 0.02 99.918% * 99.8099% (0.72 10.00 3.23 35.74) = 100.000% kept HA PHE 60 - HA THR 118 10.17 +/- 0.56 0.077% * 0.0218% (0.16 1.00 0.02 0.02) = 0.000% HB THR 39 - HA THR 118 17.56 +/- 0.66 0.003% * 0.0347% (0.25 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HA THR 118 20.69 +/- 0.77 0.001% * 0.0512% (0.37 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA THR 118 23.12 +/- 0.27 0.001% * 0.0512% (0.37 1.00 0.02 0.02) = 0.000% QB SER 13 - HA THR 118 24.18 +/- 1.29 0.000% * 0.0311% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.19 A, kept. Peak 3291 (7.19, 3.69, 26.01 ppm): 4 chemical-shift based assignments, quality = 0.846, support = 0.02, residual support = 5.66: QD PHE 59 - HA THR 118 6.54 +/- 0.24 99.777% * 25.6201% (0.85 0.02 5.68) = 99.780% kept HE21 GLN 30 - HA THR 118 20.44 +/- 0.99 0.115% * 26.1376% (0.87 0.02 0.02) = 0.117% HD1 TRP 27 - HA THR 118 22.54 +/- 0.76 0.062% * 25.6201% (0.85 0.02 0.02) = 0.062% HH2 TRP 49 - HA THR 118 23.61 +/- 0.91 0.047% * 22.6222% (0.75 0.02 0.02) = 0.042% Distance limit 3.38 A violated in 20 structures by 3.16 A, eliminated. Peak unassigned. Peak 3292 (7.48, 3.69, 26.01 ppm): 3 chemical-shift based assignments, quality = 0.472, support = 0.02, residual support = 0.02: HN LEU 123 - HA THR 118 6.58 +/- 0.22 99.893% * 43.4534% (0.47 0.02 0.02) = 99.938% kept HZ2 TRP 49 - HA THR 118 24.61 +/- 0.86 0.039% * 40.2018% (0.44 0.02 0.02) = 0.036% HE21 GLN 17 - HA THR 118 22.23 +/- 0.59 0.069% * 16.3448% (0.18 0.02 0.02) = 0.026% Distance limit 3.76 A violated in 20 structures by 2.82 A, eliminated. Peak unassigned. Peak 3293 (7.93, 3.69, 26.01 ppm): 5 chemical-shift based assignments, quality = 0.508, support = 5.99, residual support = 35.5: O HN ILE 119 - HA THR 118 3.52 +/- 0.01 99.994% * 98.7941% (0.51 5.99 35.54) = 100.000% kept HN CYS 21 - HA THR 118 20.96 +/- 0.37 0.002% * 0.5622% (0.87 0.02 0.02) = 0.000% HN LYS+ 33 - HA THR 118 22.94 +/- 0.51 0.001% * 0.3298% (0.51 0.02 0.02) = 0.000% HN SER 37 - HA THR 118 21.83 +/- 0.57 0.002% * 0.1153% (0.18 0.02 0.02) = 0.000% HN ILE 89 - HA THR 118 25.24 +/- 0.39 0.001% * 0.1987% (0.31 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.10 A, kept. Peak 3294 (8.20, 3.69, 26.01 ppm): 4 chemical-shift based assignments, quality = 0.508, support = 3.89, residual support = 35.7: O HN THR 118 - HA THR 118 2.77 +/- 0.04 99.595% * 98.2359% (0.51 3.89 35.74) = 99.999% kept HN GLN 116 - HA THR 118 7.04 +/- 0.16 0.378% * 0.2754% (0.28 0.02 0.02) = 0.001% HN PHE 60 - HA THR 118 10.98 +/- 0.33 0.026% * 0.7146% (0.72 0.02 0.02) = 0.000% HN GLU- 15 - HA THR 118 22.95 +/- 0.92 0.000% * 0.7741% (0.78 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 3295 (3.70, 3.88, 26.66 ppm): 7 chemical-shift based assignments, quality = 0.38, support = 3.28, residual support = 35.7: O T HA THR 118 - HB THR 118 3.05 +/- 0.02 91.707% * 73.9098% (0.38 10.00 3.23 35.74) = 96.994% kept HA ILE 119 - HB THR 118 4.58 +/- 0.15 8.184% * 25.6704% (0.53 1.00 4.96 35.54) = 3.006% kept HD3 PRO 58 - HB THR 118 10.35 +/- 0.24 0.061% * 0.0959% (0.49 1.00 0.02 0.02) = 0.000% HA2 GLY 109 - HB THR 118 10.92 +/- 0.35 0.044% * 0.0304% (0.15 1.00 0.02 0.02) = 0.000% HA VAL 75 - HB THR 118 17.86 +/- 0.39 0.002% * 0.1505% (0.76 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HB THR 118 22.40 +/- 0.64 0.001% * 0.0883% (0.45 1.00 0.02 0.02) = 0.000% HA ALA 84 - HB THR 118 22.55 +/- 0.49 0.001% * 0.0548% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.26 A, kept. Peak 3296 (1.11, 0.24, 62.25 ppm): 6 chemical-shift based assignments, quality = 0.515, support = 3.1, residual support = 7.65: QG1 VAL 107 - QG2 THR 118 1.94 +/- 0.31 96.671% * 31.8057% (0.51 2.96 5.63) = 93.241% kept HG13 ILE 119 - QG2 THR 118 4.32 +/- 0.96 3.320% * 67.1263% (0.62 5.14 35.54) = 6.758% kept HD3 LYS+ 112 - QG2 THR 118 10.48 +/- 0.86 0.006% * 0.3667% (0.87 0.02 0.02) = 0.000% QG1 VAL 24 - QG2 THR 118 15.36 +/- 1.20 0.001% * 0.3408% (0.80 0.02 0.02) = 0.000% HB3 LEU 31 - QG2 THR 118 15.04 +/- 0.88 0.001% * 0.2759% (0.65 0.02 0.02) = 0.000% QB ALA 20 - QG2 THR 118 13.68 +/- 0.44 0.001% * 0.0846% (0.20 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 3297 (1.88, 0.24, 62.25 ppm): 13 chemical-shift based assignments, quality = 0.247, support = 1.49, residual support = 5.54: T HB3 ASP- 105 - QG2 THR 118 3.04 +/- 0.42 96.058% * 79.8809% (0.25 10.00 1.50 5.58) = 99.200% kept QB LYS+ 106 - QG2 THR 118 5.41 +/- 0.34 3.504% * 17.6358% (0.51 1.00 1.63 2.35) = 0.799% HB ILE 56 - QG2 THR 118 9.45 +/- 0.35 0.147% * 0.3624% (0.85 1.00 0.02 0.02) = 0.001% HB3 PRO 58 - QG2 THR 118 10.96 +/- 0.60 0.066% * 0.2631% (0.62 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG2 THR 118 9.31 +/- 0.36 0.132% * 0.0853% (0.20 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QG2 THR 118 13.08 +/- 0.39 0.020% * 0.3323% (0.78 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG2 THR 118 14.58 +/- 1.20 0.011% * 0.3822% (0.89 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG2 THR 118 15.23 +/- 0.67 0.008% * 0.3697% (0.87 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 THR 118 12.73 +/- 1.28 0.033% * 0.0758% (0.18 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QG2 THR 118 15.10 +/- 0.62 0.009% * 0.1438% (0.34 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 THR 118 15.49 +/- 0.61 0.008% * 0.0955% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 THR 118 18.90 +/- 0.25 0.002% * 0.1717% (0.40 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 THR 118 20.49 +/- 0.36 0.001% * 0.2015% (0.47 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.03 A, kept. Peak 3298 (2.25, 0.24, 62.25 ppm): 11 chemical-shift based assignments, quality = 0.515, support = 1.59, residual support = 6.32: T HB2 ASP- 105 - QG2 THR 118 2.60 +/- 0.51 95.286% * 64.4747% (0.51 10.00 1.50 5.58) = 97.528% kept HG12 ILE 119 - QG2 THR 118 4.66 +/- 0.32 4.471% * 34.8208% (0.80 1.00 5.11 35.54) = 2.472% kept HB2 ASP- 44 - QG2 THR 118 8.62 +/- 0.63 0.146% * 0.0570% (0.34 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - QG2 THR 118 9.83 +/- 0.87 0.070% * 0.0739% (0.44 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QG2 THR 118 14.13 +/- 0.82 0.006% * 0.1402% (0.83 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QG2 THR 118 13.14 +/- 0.43 0.009% * 0.0422% (0.25 1.00 0.02 0.02) = 0.000% QG GLU- 15 - QG2 THR 118 14.37 +/- 0.91 0.006% * 0.0422% (0.25 1.00 0.02 0.02) = 0.000% QG GLN 90 - QG2 THR 118 17.62 +/- 0.59 0.002% * 0.0860% (0.51 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QG2 THR 118 19.49 +/- 0.58 0.001% * 0.1488% (0.88 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QG2 THR 118 16.45 +/- 0.51 0.003% * 0.0518% (0.31 1.00 0.02 0.02) = 0.000% QG GLU- 14 - QG2 THR 118 18.17 +/- 1.20 0.001% * 0.0624% (0.37 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 3299 (3.70, 0.24, 62.25 ppm): 7 chemical-shift based assignments, quality = 0.356, support = 3.77, residual support = 35.7: O T HA THR 118 - QG2 THR 118 2.50 +/- 0.12 89.499% * 41.5367% (0.34 10.00 3.62 35.74) = 85.938% kept T HA ILE 119 - QG2 THR 118 3.69 +/- 0.25 10.447% * 58.2274% (0.47 10.00 4.63 35.54) = 14.062% kept HD3 PRO 58 - QG2 THR 118 9.69 +/- 0.38 0.029% * 0.0539% (0.44 1.00 0.02 0.02) = 0.000% HA2 GLY 109 - QG2 THR 118 10.01 +/- 0.35 0.022% * 0.0171% (0.14 1.00 0.02 0.02) = 0.000% HA VAL 75 - QG2 THR 118 14.18 +/- 0.42 0.003% * 0.0846% (0.69 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QG2 THR 118 19.38 +/- 0.60 0.000% * 0.0496% (0.40 1.00 0.02 0.02) = 0.000% HA ALA 84 - QG2 THR 118 18.40 +/- 0.42 0.001% * 0.0308% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 3300 (3.89, 0.24, 62.25 ppm): 6 chemical-shift based assignments, quality = 0.718, support = 3.62, residual support = 35.7: O T HB THR 118 - QG2 THR 118 2.16 +/- 0.01 99.817% * 99.8099% (0.72 10.00 3.62 35.74) = 100.000% kept HA PHE 60 - QG2 THR 118 6.41 +/- 0.65 0.180% * 0.0218% (0.16 1.00 0.02 0.02) = 0.000% HB THR 39 - QG2 THR 118 13.31 +/- 0.49 0.002% * 0.0347% (0.25 1.00 0.02 0.02) = 0.000% HB3 SER 37 - QG2 THR 118 15.68 +/- 0.57 0.001% * 0.0512% (0.37 1.00 0.02 0.02) = 0.000% HA ILE 89 - QG2 THR 118 17.09 +/- 0.29 0.000% * 0.0512% (0.37 1.00 0.02 0.02) = 0.000% QB SER 13 - QG2 THR 118 18.84 +/- 1.16 0.000% * 0.0311% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 3301 (6.83, 0.24, 62.25 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 1.37, residual support = 4.64: HD2 HIS 122 - QG2 THR 118 3.11 +/- 0.09 99.661% * 97.4605% (0.90 1.37 4.64) = 99.996% kept HE22 GLN 116 - QG2 THR 118 8.97 +/- 0.60 0.197% * 1.4202% (0.89 0.02 0.02) = 0.003% QD PHE 45 - QG2 THR 118 9.36 +/- 0.20 0.139% * 0.5342% (0.34 0.02 0.02) = 0.001% HE22 GLN 17 - QG2 THR 118 17.87 +/- 0.61 0.003% * 0.5851% (0.37 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.17 A, kept. Peak 3302 (7.19, 0.24, 62.25 ppm): 4 chemical-shift based assignments, quality = 0.847, support = 0.02, residual support = 5.67: QD PHE 59 - QG2 THR 118 4.40 +/- 0.42 99.842% * 25.6201% (0.85 0.02 5.68) = 99.844% kept HE21 GLN 30 - QG2 THR 118 14.69 +/- 0.88 0.089% * 26.1376% (0.87 0.02 0.02) = 0.090% HD1 TRP 27 - QG2 THR 118 16.38 +/- 0.64 0.043% * 25.6201% (0.85 0.02 0.02) = 0.043% HH2 TRP 49 - QG2 THR 118 17.88 +/- 0.83 0.027% * 22.6222% (0.75 0.02 0.02) = 0.023% Distance limit 3.35 A violated in 16 structures by 1.05 A, eliminated. Peak unassigned. Peak 3303 (0.25, 3.69, 66.88 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 4.63, residual support = 35.5: T QG2 THR 118 - HA ILE 119 3.69 +/- 0.25 100.000% *100.0000% (0.57 10.00 4.63 35.54) = 100.000% kept Distance limit 3.62 A violated in 0 structures by 0.15 A, kept. Peak 3304 (1.49, 3.69, 66.88 ppm): 8 chemical-shift based assignments, quality = 0.499, support = 0.0197, residual support = 23.6: QB ALA 120 - HA ILE 119 5.02 +/- 0.01 50.352% * 9.2332% (0.45 0.02 49.21) = 46.631% kept HD2 LYS+ 121 - HA ILE 119 5.42 +/- 0.50 33.958% * 12.4912% (0.61 0.02 0.63) = 42.545% kept QD LYS+ 66 - HA ILE 119 6.97 +/- 1.10 10.256% * 5.1353% (0.25 0.02 0.02) = 5.282% kept HG LEU 115 - HA ILE 119 7.66 +/- 0.57 4.482% * 9.2332% (0.45 0.02 9.33) = 4.151% kept HG2 LYS+ 65 - HA ILE 119 11.08 +/- 0.59 0.467% * 14.1465% (0.69 0.02 0.02) = 0.663% HB3 LEU 40 - HA ILE 119 11.31 +/- 0.51 0.405% * 14.1465% (0.69 0.02 0.02) = 0.574% HB2 LYS+ 74 - HA ILE 119 15.27 +/- 0.59 0.065% * 19.8751% (0.97 0.02 0.02) = 0.129% QG2 THR 26 - HA ILE 119 19.37 +/- 0.42 0.016% * 15.7389% (0.76 0.02 0.02) = 0.024% Distance limit 3.74 A violated in 16 structures by 0.72 A, eliminated. Peak unassigned. Peak 3305 (7.19, 3.69, 66.88 ppm): 4 chemical-shift based assignments, quality = 0.945, support = 0.02, residual support = 15.7: QD PHE 59 - HA ILE 119 4.85 +/- 0.32 99.941% * 25.6201% (0.95 0.02 15.66) = 99.941% kept HE21 GLN 30 - HA ILE 119 18.52 +/- 1.05 0.038% * 26.1376% (0.97 0.02 0.02) = 0.039% HD1 TRP 27 - HA ILE 119 21.94 +/- 0.49 0.013% * 25.6201% (0.95 0.02 0.02) = 0.013% HH2 TRP 49 - HA ILE 119 23.75 +/- 0.82 0.008% * 22.6222% (0.84 0.02 0.02) = 0.007% Distance limit 3.17 A violated in 20 structures by 1.68 A, eliminated. Peak unassigned. Peak 3306 (7.92, 3.69, 66.88 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 8.31, residual support = 252.2: O HN ILE 119 - HA ILE 119 2.82 +/- 0.01 99.998% * 99.3967% (0.98 8.31 252.22) = 100.000% kept HN CYS 21 - HA ILE 119 18.90 +/- 0.48 0.001% * 0.2039% (0.84 0.02 0.02) = 0.000% HN SER 37 - HA ILE 119 20.80 +/- 0.46 0.001% * 0.1579% (0.65 0.02 0.02) = 0.000% HN ILE 89 - HA ILE 119 25.68 +/- 0.44 0.000% * 0.2039% (0.84 0.02 0.02) = 0.000% HN LYS+ 33 - HA ILE 119 21.68 +/- 0.56 0.000% * 0.0377% (0.15 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 3307 (7.45, 3.69, 66.88 ppm): 4 chemical-shift based assignments, quality = 0.263, support = 4.64, residual support = 42.3: O HN ALA 120 - HA ILE 119 3.62 +/- 0.01 89.817% * 37.1790% (0.18 5.10 49.21) = 85.904% kept HN LEU 123 - HA ILE 119 5.36 +/- 0.25 8.941% * 61.1737% (0.80 1.84 0.25) = 14.070% kept HN ALA 124 - HA ILE 119 7.42 +/- 0.22 1.236% * 0.8154% (0.98 0.02 0.02) = 0.026% HE21 GLN 17 - HA ILE 119 18.24 +/- 0.80 0.006% * 0.8319% (1.00 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 3308 (4.02, 2.03, 38.31 ppm): 9 chemical-shift based assignments, quality = 0.837, support = 2.5, residual support = 14.5: HA GLN 116 - HB ILE 119 2.59 +/- 0.29 99.991% * 96.5286% (0.84 2.50 14.48) = 100.000% kept HA VAL 70 - HB ILE 119 15.55 +/- 0.40 0.003% * 0.7716% (0.84 0.02 0.02) = 0.000% HA VAL 18 - HB ILE 119 15.60 +/- 0.49 0.003% * 0.4207% (0.46 0.02 0.02) = 0.000% HA1 GLY 16 - HB ILE 119 15.75 +/- 0.68 0.003% * 0.2468% (0.27 0.02 0.02) = 0.000% HB2 SER 37 - HB ILE 119 22.81 +/- 0.99 0.000% * 0.5172% (0.56 0.02 0.02) = 0.000% HA LYS+ 33 - HB ILE 119 25.12 +/- 0.58 0.000% * 0.5806% (0.63 0.02 0.02) = 0.000% HA GLU- 29 - HB ILE 119 27.75 +/- 0.63 0.000% * 0.4527% (0.49 0.02 0.02) = 0.000% HA SER 48 - HB ILE 119 22.90 +/- 1.16 0.000% * 0.1234% (0.13 0.02 0.02) = 0.000% HB2 SER 82 - HB ILE 119 30.85 +/- 0.78 0.000% * 0.3585% (0.39 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 3309 (7.44, 2.03, 38.31 ppm): 6 chemical-shift based assignments, quality = 0.52, support = 5.01, residual support = 48.5: HN ALA 120 - HB ILE 119 2.65 +/- 0.26 72.151% * 93.5542% (0.53 5.10 49.21) = 97.916% kept HE21 GLN 116 - HB ILE 119 3.55 +/- 1.14 27.385% * 5.2407% (0.22 0.70 14.48) = 2.082% kept HN ALA 124 - HB ILE 119 7.68 +/- 0.38 0.129% * 0.4839% (0.69 0.02 0.02) = 0.001% HN LEU 123 - HB ILE 119 6.61 +/- 0.34 0.323% * 0.1865% (0.27 0.02 0.25) = 0.001% HN ALA 57 - HB ILE 119 11.71 +/- 0.32 0.012% * 0.1196% (0.17 0.02 0.02) = 0.000% HE21 GLN 17 - HB ILE 119 19.80 +/- 1.13 0.001% * 0.4151% (0.60 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 3310 (7.92, 2.03, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.85, support = 7.55, residual support = 252.2: O HN ILE 119 - HB ILE 119 2.30 +/- 0.20 100.000% * 99.3361% (0.85 7.55 252.22) = 100.000% kept HN CYS 21 - HB ILE 119 20.75 +/- 0.63 0.000% * 0.2244% (0.72 0.02 0.02) = 0.000% HN SER 37 - HB ILE 119 23.74 +/- 0.47 0.000% * 0.1738% (0.56 0.02 0.02) = 0.000% HN ILE 89 - HB ILE 119 26.70 +/- 0.56 0.000% * 0.2244% (0.72 0.02 0.02) = 0.000% HN LYS+ 33 - HB ILE 119 24.49 +/- 0.58 0.000% * 0.0414% (0.13 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 3311 (3.97, 0.96, 17.56 ppm): 12 chemical-shift based assignments, quality = 0.566, support = 3.84, residual support = 49.2: HA ALA 120 - QG2 ILE 119 3.37 +/- 0.25 97.691% * 94.8979% (0.57 3.84 49.21) = 99.992% kept HA LYS+ 65 - QG2 ILE 119 8.36 +/- 0.50 0.522% * 0.8254% (0.95 0.02 0.02) = 0.005% HA LYS+ 121 - QG2 ILE 119 6.65 +/- 0.19 1.690% * 0.1727% (0.20 0.02 0.63) = 0.003% HA2 GLY 16 - QG2 ILE 119 12.16 +/- 0.78 0.055% * 0.7825% (0.90 0.02 0.02) = 0.000% HD2 PRO 52 - QG2 ILE 119 16.24 +/- 0.33 0.008% * 0.6668% (0.76 0.02 0.02) = 0.000% HB THR 94 - QG2 ILE 119 14.53 +/- 0.50 0.017% * 0.2176% (0.25 0.02 0.02) = 0.000% QB SER 48 - QG2 ILE 119 18.71 +/- 0.56 0.004% * 0.2976% (0.34 0.02 0.02) = 0.000% HA GLN 32 - QG2 ILE 119 20.90 +/- 0.84 0.002% * 0.4940% (0.57 0.02 0.02) = 0.000% HA2 GLY 51 - QG2 ILE 119 17.06 +/- 0.26 0.006% * 0.1346% (0.15 0.02 0.02) = 0.000% HA SER 48 - QG2 ILE 119 19.22 +/- 0.75 0.003% * 0.2693% (0.31 0.02 0.02) = 0.000% QB SER 85 - QG2 ILE 119 24.10 +/- 0.47 0.001% * 0.7825% (0.90 0.02 0.02) = 0.000% HA ALA 88 - QG2 ILE 119 24.93 +/- 0.42 0.001% * 0.4591% (0.53 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.06 A, kept. Peak 3312 (7.44, 0.96, 17.56 ppm): 6 chemical-shift based assignments, quality = 0.599, support = 5.67, residual support = 48.3: HN ALA 120 - QG2 ILE 119 3.14 +/- 0.37 56.258% * 84.2868% (0.61 5.76 49.21) = 98.091% kept HN LEU 123 - QG2 ILE 119 4.98 +/- 0.35 4.023% * 13.9747% (0.31 1.88 0.25) = 1.163% kept HE21 GLN 116 - QG2 ILE 119 3.68 +/- 1.19 38.468% * 0.9256% (0.25 0.15 14.48) = 0.737% HN ALA 124 - QG2 ILE 119 6.02 +/- 0.39 1.179% * 0.3862% (0.80 0.02 0.02) = 0.009% HN ALA 57 - QG2 ILE 119 9.93 +/- 0.25 0.066% * 0.0954% (0.20 0.02 0.02) = 0.000% HE21 GLN 17 - QG2 ILE 119 14.93 +/- 1.01 0.006% * 0.3313% (0.69 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.01 A, kept. Peak 3313 (7.91, 0.96, 17.56 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 7.88, residual support = 252.2: HN ILE 119 - QG2 ILE 119 3.61 +/- 0.15 99.983% * 99.2749% (0.80 7.88 252.22) = 100.000% kept HN SER 37 - QG2 ILE 119 18.95 +/- 0.58 0.005% * 0.3140% (1.00 0.02 0.02) = 0.000% HN CYS 21 - QG2 ILE 119 16.76 +/- 0.59 0.011% * 0.1074% (0.34 0.02 0.02) = 0.000% HN ILE 89 - QG2 ILE 119 22.90 +/- 0.46 0.002% * 0.3037% (0.97 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 3314 (0.60, 2.26, 30.83 ppm): 7 chemical-shift based assignments, quality = 0.89, support = 2.02, residual support = 9.14: QD2 LEU 115 - HG12 ILE 119 2.69 +/- 0.72 84.869% * 86.5014% (0.90 2.06 9.33) = 97.919% kept QD1 LEU 63 - HG12 ILE 119 4.65 +/- 0.82 15.083% * 10.3409% (0.57 0.39 0.02) = 2.080% kept QD1 LEU 104 - HG12 ILE 119 11.16 +/- 0.67 0.038% * 0.9371% (1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HG12 ILE 119 15.31 +/- 1.00 0.006% * 0.5305% (0.57 0.02 0.02) = 0.000% QD2 LEU 80 - HG12 ILE 119 19.37 +/- 0.96 0.001% * 0.8650% (0.92 0.02 0.02) = 0.000% QG1 VAL 83 - HG12 ILE 119 20.39 +/- 0.92 0.001% * 0.6805% (0.73 0.02 0.02) = 0.000% QG2 ILE 89 - HG12 ILE 119 16.96 +/- 0.55 0.003% * 0.1446% (0.15 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 3315 (0.60, 1.12, 30.83 ppm): 7 chemical-shift based assignments, quality = 0.894, support = 2.12, residual support = 9.3: QD2 LEU 115 - HG13 ILE 119 3.64 +/- 0.67 62.415% * 96.0409% (0.90 2.13 9.33) = 99.643% kept QD1 LEU 63 - HG13 ILE 119 3.97 +/- 0.47 37.445% * 0.5695% (0.57 0.02 0.02) = 0.354% QD1 LEU 104 - HG13 ILE 119 10.48 +/- 0.42 0.112% * 1.0059% (1.00 0.02 0.02) = 0.002% QD1 LEU 73 - HG13 ILE 119 14.52 +/- 0.58 0.016% * 0.5695% (0.57 0.02 0.02) = 0.000% QD2 LEU 80 - HG13 ILE 119 18.88 +/- 0.70 0.003% * 0.9286% (0.92 0.02 0.02) = 0.000% QG1 VAL 83 - HG13 ILE 119 19.98 +/- 0.79 0.002% * 0.7304% (0.73 0.02 0.02) = 0.000% QG2 ILE 89 - HG13 ILE 119 16.90 +/- 0.56 0.006% * 0.1552% (0.15 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 2 structures by 0.22 A, kept. Peak 3316 (0.17, 1.12, 30.83 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 0.02, residual support = 0.02: QG2 VAL 70 - HG13 ILE 119 9.37 +/- 0.34 100.000% *100.0000% (0.69 0.02 0.02) = 100.000% kept Distance limit 3.51 A violated in 20 structures by 5.85 A, eliminated. Peak unassigned. Peak 3317 (7.19, 1.12, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 2.44, residual support = 15.7: QD PHE 59 - HG13 ILE 119 3.09 +/- 0.50 99.994% * 97.6768% (0.95 2.44 15.66) = 100.000% kept HE21 GLN 30 - HG13 ILE 119 18.41 +/- 1.19 0.004% * 0.8164% (0.97 0.02 0.02) = 0.000% HD1 TRP 27 - HG13 ILE 119 21.90 +/- 0.62 0.001% * 0.8002% (0.95 0.02 0.02) = 0.000% HH2 TRP 49 - HG13 ILE 119 22.09 +/- 1.02 0.001% * 0.7066% (0.84 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.05 A, kept. Peak 3318 (7.91, 1.12, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 7.0, residual support = 252.2: HN ILE 119 - HG13 ILE 119 3.09 +/- 0.85 99.990% * 99.1846% (0.80 7.00 252.22) = 100.000% kept HN CYS 21 - HG13 ILE 119 18.16 +/- 0.70 0.007% * 0.1207% (0.34 0.02 0.02) = 0.000% HN SER 37 - HG13 ILE 119 21.88 +/- 0.54 0.002% * 0.3531% (1.00 0.02 0.02) = 0.000% HN ILE 89 - HG13 ILE 119 24.57 +/- 0.69 0.001% * 0.3416% (0.97 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.06 A, kept. Peak 3319 (7.20, 2.26, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 2.93, residual support = 15.7: QD PHE 59 - HG12 ILE 119 2.63 +/- 0.41 99.998% * 98.6835% (0.84 2.93 15.66) = 100.000% kept HE21 GLN 30 - HG12 ILE 119 19.45 +/- 1.46 0.001% * 0.3930% (0.49 0.02 0.02) = 0.000% HD1 TRP 27 - HG12 ILE 119 22.79 +/- 1.03 0.000% * 0.6744% (0.84 0.02 0.02) = 0.000% HH2 TRP 49 - HG12 ILE 119 21.69 +/- 0.81 0.000% * 0.2492% (0.31 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.01 A, kept. Peak 3320 (7.91, 2.26, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 7.32, residual support = 252.2: HN ILE 119 - HG12 ILE 119 2.76 +/- 0.28 99.998% * 99.2204% (0.80 7.32 252.22) = 100.000% kept HN CYS 21 - HG12 ILE 119 18.96 +/- 1.05 0.001% * 0.1154% (0.34 0.02 0.02) = 0.000% HN SER 37 - HG12 ILE 119 23.09 +/- 0.95 0.000% * 0.3376% (1.00 0.02 0.02) = 0.000% HN ILE 89 - HG12 ILE 119 24.63 +/- 0.67 0.000% * 0.3266% (0.97 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.01 A, kept. Peak 3321 (0.17, 1.02, 16.06 ppm): 1 chemical-shift based assignment, quality = 0.663, support = 0.02, residual support = 0.02: QG2 VAL 70 - QD1 ILE 119 8.61 +/- 0.61 100.000% *100.0000% (0.66 0.02 0.02) = 100.000% kept Distance limit 2.99 A violated in 20 structures by 5.61 A, eliminated. Peak unassigned. Peak 3322 (0.61, 1.02, 16.06 ppm): 7 chemical-shift based assignments, quality = 0.396, support = 4.5, residual support = 9.32: QD2 LEU 115 - QD1 ILE 119 2.26 +/- 0.61 90.953% * 88.5719% (0.40 1.00 4.51 9.33) = 99.834% kept T QD1 LEU 63 - QD1 ILE 119 4.02 +/- 0.58 9.023% * 1.4734% (0.15 10.00 0.02 0.02) = 0.165% T QD1 LEU 104 - QD1 ILE 119 10.09 +/- 0.46 0.017% * 6.5596% (0.66 10.00 0.02 0.02) = 0.001% T QD1 LEU 73 - QD1 ILE 119 12.61 +/- 0.53 0.004% * 1.4734% (0.15 10.00 0.02 0.02) = 0.000% QG2 ILE 89 - QD1 ILE 119 14.22 +/- 0.38 0.002% * 0.5407% (0.55 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QD1 ILE 119 17.01 +/- 0.60 0.001% * 0.9528% (0.96 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QD1 ILE 119 15.94 +/- 0.57 0.001% * 0.4281% (0.43 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 1 structures by 0.13 A, kept. Peak 3323 (4.03, 1.02, 16.06 ppm): 7 chemical-shift based assignments, quality = 0.508, support = 4.0, residual support = 14.5: T HA GLN 116 - QD1 ILE 119 2.86 +/- 0.55 99.875% * 99.4587% (0.51 10.00 4.00 14.48) = 100.000% kept HA1 GLY 16 - QD1 ILE 119 11.69 +/- 0.66 0.038% * 0.1514% (0.77 1.00 0.02 0.02) = 0.000% HA VAL 70 - QD1 ILE 119 12.36 +/- 0.64 0.029% * 0.0995% (0.51 1.00 0.02 0.02) = 0.000% HA VAL 18 - QD1 ILE 119 11.01 +/- 0.55 0.054% * 0.0256% (0.13 1.00 0.02 0.02) = 0.000% HB2 SER 37 - QD1 ILE 119 18.45 +/- 0.74 0.002% * 0.1886% (0.96 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QD1 ILE 119 20.06 +/- 0.59 0.001% * 0.0471% (0.24 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QD1 ILE 119 21.81 +/- 0.62 0.001% * 0.0292% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.08 A, kept. Peak 3324 (6.72, 1.02, 16.06 ppm): 2 chemical-shift based assignments, quality = 0.827, support = 0.02, residual support = 0.02: T HZ PHE 72 - QD1 ILE 119 7.54 +/- 0.86 51.560% * 81.6578% (0.96 10.00 0.02 0.02) = 82.574% kept T QD PHE 72 - QD1 ILE 119 7.60 +/- 0.49 48.440% * 18.3422% (0.21 10.00 0.02 0.02) = 17.426% kept Distance limit 3.22 A violated in 20 structures by 3.48 A, eliminated. Peak unassigned. Peak 3325 (7.00, 1.02, 16.06 ppm): 3 chemical-shift based assignments, quality = 0.512, support = 0.0198, residual support = 0.0198: QD PHE 95 - QD1 ILE 119 5.79 +/- 0.45 64.986% * 23.3518% (0.47 0.02 0.02) = 59.649% kept QE PHE 72 - QD1 ILE 119 6.52 +/- 0.59 34.596% * 29.0981% (0.59 0.02 0.02) = 39.569% kept HN ALA 47 - QD1 ILE 119 13.45 +/- 0.39 0.418% * 47.5501% (0.96 0.02 0.02) = 0.782% Distance limit 3.27 A violated in 20 structures by 2.09 A, eliminated. Peak unassigned. Peak 3326 (7.23, 1.02, 16.06 ppm): 3 chemical-shift based assignments, quality = 0.401, support = 0.02, residual support = 14.3: HN PHE 59 - QD1 ILE 119 3.98 +/- 0.15 94.467% * 15.6192% (0.33 0.02 15.66) = 86.655% kept HN HIS 122 - QD1 ILE 119 6.54 +/- 0.44 5.531% * 41.0656% (0.87 0.02 5.63) = 13.338% kept HH2 TRP 87 - QD1 ILE 119 23.20 +/- 0.79 0.002% * 43.3152% (0.91 0.02 0.02) = 0.006% Distance limit 3.41 A violated in 8 structures by 0.53 A, eliminated. Peak unassigned. Peak 3327 (7.92, 1.02, 16.06 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.96, residual support = 252.2: HN ILE 119 - QD1 ILE 119 3.75 +/- 0.14 99.961% * 99.2805% (0.95 6.96 252.22) = 100.000% kept HN CYS 21 - QD1 ILE 119 15.18 +/- 0.51 0.024% * 0.2431% (0.81 0.02 0.02) = 0.000% HN SER 37 - QD1 ILE 119 19.27 +/- 0.62 0.006% * 0.1883% (0.62 0.02 0.02) = 0.000% HN ILE 89 - QD1 ILE 119 20.67 +/- 0.45 0.004% * 0.2431% (0.81 0.02 0.02) = 0.000% HN LYS+ 33 - QD1 ILE 119 19.38 +/- 0.59 0.006% * 0.0449% (0.15 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.21 A, kept. Peak 3328 (0.88, 3.95, 55.35 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 5.43, residual support = 30.0: T QD1 LEU 123 - HA ALA 120 2.97 +/- 0.47 99.738% * 99.1996% (0.45 10.00 5.43 30.00) = 100.000% kept HB3 LEU 63 - HA ALA 120 9.72 +/- 0.82 0.111% * 0.2169% (0.98 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - HA ALA 120 10.16 +/- 0.48 0.087% * 0.1520% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA ALA 120 11.28 +/- 0.56 0.047% * 0.0388% (0.18 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HA ALA 120 15.15 +/- 0.82 0.008% * 0.1772% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HA ALA 120 16.10 +/- 0.22 0.005% * 0.1164% (0.53 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA ALA 120 17.05 +/- 0.81 0.004% * 0.0992% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.01 A, kept. Peak 3329 (7.45, 3.95, 55.35 ppm): 4 chemical-shift based assignments, quality = 0.787, support = 4.81, residual support = 18.3: HN LEU 123 - HA ALA 120 3.03 +/- 0.17 30.367% * 50.8451% (0.80 5.68 30.00) = 54.794% kept HN ALA 124 - HA ALA 120 3.20 +/- 0.25 22.497% * 41.9100% (0.98 3.82 1.66) = 33.461% kept O HN ALA 120 - HA ALA 120 2.81 +/- 0.03 47.136% * 7.0212% (0.18 3.58 11.07) = 11.745% kept HE21 GLN 17 - HA ALA 120 20.86 +/- 1.19 0.000% * 0.2237% (1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 3331 (7.49, 3.94, 58.66 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 6.26, residual support = 319.4: O HN LYS+ 121 - HA LYS+ 121 2.73 +/- 0.03 99.995% * 99.2690% (0.45 6.26 319.37) = 100.000% kept HN LYS+ 121 - HA LYS+ 65 14.30 +/- 0.34 0.005% * 0.0199% (0.03 0.02 0.02) = 0.000% HZ2 TRP 49 - HA LYS+ 121 29.14 +/- 0.85 0.000% * 0.6691% (0.95 0.02 0.02) = 0.000% HZ2 TRP 49 - HA LYS+ 65 26.94 +/- 0.79 0.000% * 0.0420% (0.06 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 3332 (3.69, 1.66, 32.89 ppm): 6 chemical-shift based assignments, quality = 0.868, support = 3.2, residual support = 10.6: HA THR 118 - HB2 LYS+ 121 2.08 +/- 0.13 99.002% * 48.9905% (0.87 3.20 10.68) = 98.980% kept HA ILE 119 - HB2 LYS+ 121 4.56 +/- 0.07 0.997% * 50.1163% (0.97 2.94 0.63) = 1.020% kept HA2 GLY 109 - HB2 LYS+ 121 15.23 +/- 0.32 0.001% * 0.1997% (0.57 0.02 0.02) = 0.000% HA VAL 75 - HB2 LYS+ 121 20.86 +/- 0.41 0.000% * 0.0981% (0.28 0.02 0.02) = 0.000% HB2 TRP 49 - HB2 LYS+ 121 27.02 +/- 0.62 0.000% * 0.3257% (0.92 0.02 0.02) = 0.000% HA ALA 84 - HB2 LYS+ 121 26.21 +/- 0.46 0.000% * 0.2696% (0.76 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 3333 (3.69, 1.52, 32.89 ppm): 6 chemical-shift based assignments, quality = 0.719, support = 2.95, residual support = 10.6: T HA THR 118 - HB3 LYS+ 121 3.41 +/- 0.36 95.087% * 86.3432% (0.72 10.00 2.97 10.68) = 99.206% kept HA ILE 119 - HB3 LYS+ 121 5.80 +/- 0.22 4.901% * 13.4048% (0.81 1.00 2.79 0.63) = 0.794% HA2 GLY 109 - HB3 LYS+ 121 16.23 +/- 0.30 0.009% * 0.0564% (0.47 1.00 0.02 0.02) = 0.000% HA VAL 75 - HB3 LYS+ 121 21.32 +/- 0.56 0.002% * 0.0277% (0.23 1.00 0.02 0.02) = 0.000% HA ALA 84 - HB3 LYS+ 121 26.71 +/- 0.51 0.000% * 0.0761% (0.64 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HB3 LYS+ 121 28.15 +/- 0.61 0.000% * 0.0919% (0.77 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.06 A, kept. Peak 3334 (7.51, 1.52, 32.89 ppm): 2 chemical-shift based assignments, quality = 0.749, support = 6.46, residual support = 319.4: O HN LYS+ 121 - HB3 LYS+ 121 3.27 +/- 0.18 100.000% * 99.8707% (0.75 6.46 319.37) = 100.000% kept HZ2 TRP 49 - HB3 LYS+ 121 27.23 +/- 0.88 0.000% * 0.1293% (0.31 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.15 A, kept. Peak 3335 (7.23, 1.52, 32.89 ppm): 3 chemical-shift based assignments, quality = 0.749, support = 6.46, residual support = 51.8: HN HIS 122 - HB3 LYS+ 121 3.28 +/- 0.55 99.971% * 99.5579% (0.75 6.46 51.81) = 100.000% kept HN PHE 59 - HB3 LYS+ 121 13.64 +/- 0.17 0.028% * 0.1172% (0.28 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 LYS+ 121 27.07 +/- 1.24 0.000% * 0.3249% (0.79 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.06 A, kept. Peak 3336 (7.21, 1.66, 32.89 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 7.37, residual support = 51.8: HN HIS 122 - HB2 LYS+ 121 3.02 +/- 0.28 99.581% * 99.2343% (0.41 7.37 51.81) = 99.999% kept QD PHE 59 - HB2 LYS+ 121 7.66 +/- 0.13 0.418% * 0.2234% (0.34 0.02 0.02) = 0.001% HD1 TRP 27 - HB2 LYS+ 121 22.70 +/- 0.60 0.001% * 0.2234% (0.34 0.02 0.02) = 0.000% HH2 TRP 87 - HB2 LYS+ 121 27.07 +/- 1.14 0.000% * 0.3189% (0.49 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 3337 (7.50, 1.66, 32.89 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 6.78, residual support = 319.4: O HN LYS+ 121 - HB2 LYS+ 121 2.07 +/- 0.03 100.000% * 99.7237% (0.92 6.78 319.37) = 100.000% kept HZ2 TRP 49 - HB2 LYS+ 121 26.28 +/- 0.85 0.000% * 0.2763% (0.87 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 3340 (0.94, 3.45, 31.73 ppm): 5 chemical-shift based assignments, quality = 0.396, support = 0.716, residual support = 1.36: QD2 LEU 67 - HB2 HIS 122 3.94 +/- 2.51 67.777% * 38.9568% (0.41 0.75 1.29) = 86.259% kept QD1 LEU 40 - HB2 HIS 122 4.66 +/- 1.12 29.440% * 9.6962% (0.20 0.39 0.02) = 9.326% kept QG2 ILE 119 - HB2 HIS 122 6.00 +/- 0.42 2.710% * 49.8550% (0.53 0.75 5.63) = 4.414% kept QD2 LEU 71 - HB2 HIS 122 11.34 +/- 0.54 0.053% * 0.6301% (0.25 0.02 0.02) = 0.001% QD1 ILE 103 - HB2 HIS 122 13.02 +/- 0.67 0.019% * 0.8620% (0.34 0.02 0.02) = 0.001% Distance limit 3.42 A violated in 0 structures by 0.07 A, kept. Peak 3341 (0.61, 3.45, 31.73 ppm): 7 chemical-shift based assignments, quality = 0.601, support = 0.0199, residual support = 0.0199: QD1 LEU 104 - HB2 HIS 122 6.07 +/- 0.71 54.550% * 20.0916% (0.69 0.02 0.02) = 82.880% kept QD1 LEU 63 - HB2 HIS 122 6.38 +/- 0.74 42.329% * 4.5130% (0.15 0.02 0.02) = 14.446% kept QD2 LEU 115 - HB2 HIS 122 10.09 +/- 0.41 2.629% * 12.0248% (0.41 0.02 0.02) = 2.391% kept QD1 LEU 73 - HB2 HIS 122 13.89 +/- 0.64 0.384% * 4.5130% (0.15 0.02 0.02) = 0.131% QG1 VAL 83 - HB2 HIS 122 21.36 +/- 0.80 0.029% * 29.1845% (1.00 0.02 0.02) = 0.064% QG2 ILE 89 - HB2 HIS 122 20.14 +/- 0.59 0.039% * 16.5597% (0.57 0.02 0.02) = 0.049% QD2 LEU 80 - HB2 HIS 122 20.26 +/- 0.89 0.039% * 13.1134% (0.45 0.02 0.02) = 0.039% Distance limit 3.97 A violated in 19 structures by 1.42 A, eliminated. Peak unassigned. Peak 3342 (6.83, 3.45, 31.73 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.79, residual support = 72.2: O HD2 HIS 122 - HB2 HIS 122 3.91 +/- 0.07 99.827% * 99.0677% (1.00 3.79 72.20) = 99.999% kept HE22 GLN 116 - HB2 HIS 122 11.90 +/- 1.12 0.141% * 0.5214% (1.00 0.02 0.02) = 0.001% QD PHE 45 - HB2 HIS 122 15.99 +/- 0.68 0.022% * 0.1961% (0.38 0.02 0.02) = 0.000% HE22 GLN 17 - HB2 HIS 122 18.37 +/- 0.83 0.010% * 0.2148% (0.41 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 3343 (7.21, 3.45, 31.73 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 5.86, residual support = 72.2: O HN HIS 122 - HB2 HIS 122 3.56 +/- 0.07 99.701% * 99.0384% (0.41 5.86 72.20) = 99.999% kept QD PHE 59 - HB2 HIS 122 9.55 +/- 0.53 0.296% * 0.2806% (0.34 0.02 0.02) = 0.001% HD1 TRP 27 - HB2 HIS 122 21.00 +/- 0.71 0.002% * 0.2806% (0.34 0.02 0.02) = 0.000% HH2 TRP 87 - HB2 HIS 122 28.18 +/- 1.07 0.000% * 0.4004% (0.49 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 3344 (6.83, 2.76, 31.73 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.85, residual support = 72.2: O HD2 HIS 122 - HB3 HIS 122 2.85 +/- 0.07 99.957% * 99.0816% (1.00 3.85 72.20) = 100.000% kept HE22 GLN 116 - HB3 HIS 122 10.98 +/- 1.28 0.038% * 0.5136% (1.00 0.02 0.02) = 0.000% QD PHE 45 - HB3 HIS 122 15.26 +/- 0.63 0.004% * 0.1932% (0.38 0.02 0.02) = 0.000% HE22 GLN 17 - HB3 HIS 122 18.84 +/- 0.81 0.001% * 0.2116% (0.41 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 3345 (7.23, 2.76, 31.73 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 5.98, residual support = 72.2: O HN HIS 122 - HB3 HIS 122 2.60 +/- 0.20 99.991% * 99.5222% (0.90 5.98 72.20) = 100.000% kept HN PHE 59 - HB3 HIS 122 12.36 +/- 0.89 0.009% * 0.1266% (0.34 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 HIS 122 27.59 +/- 1.18 0.000% * 0.3511% (0.95 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 3346 (0.94, 2.76, 31.73 ppm): 5 chemical-shift based assignments, quality = 0.334, support = 0.562, residual support = 1.46: T QD1 LEU 40 - HB3 HIS 122 4.91 +/- 1.26 29.265% * 48.3137% (0.20 10.00 0.34 0.02) = 45.524% kept QD2 LEU 67 - HB3 HIS 122 4.96 +/- 2.42 51.922% * 22.2973% (0.41 1.00 0.75 1.29) = 37.276% kept QG2 ILE 119 - HB3 HIS 122 5.24 +/- 1.07 18.718% * 28.5350% (0.53 1.00 0.75 5.63) = 17.198% kept QD1 ILE 103 - HB3 HIS 122 12.57 +/- 0.95 0.042% * 0.4933% (0.34 1.00 0.02 0.02) = 0.001% QD2 LEU 71 - HB3 HIS 122 11.89 +/- 0.56 0.053% * 0.3606% (0.25 1.00 0.02 0.02) = 0.001% Distance limit 3.49 A violated in 0 structures by 0.06 A, kept. Peak 3347 (3.95, 1.85, 26.16 ppm): 10 chemical-shift based assignments, quality = 0.681, support = 3.28, residual support = 30.0: HA ALA 120 - HG LEU 123 2.52 +/- 0.77 99.140% * 95.0941% (0.68 1.00 3.28 30.00) = 99.996% kept HA LYS+ 121 - HG LEU 123 6.64 +/- 0.36 0.686% * 0.4017% (0.47 1.00 0.02 2.43) = 0.003% HA LYS+ 65 - HG LEU 123 10.88 +/- 0.54 0.072% * 0.4885% (0.57 1.00 0.02 0.02) = 0.000% QB SER 117 - HG LEU 123 9.07 +/- 0.67 0.086% * 0.1995% (0.23 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG LEU 123 14.72 +/- 0.83 0.014% * 0.5245% (0.62 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HG LEU 123 23.46 +/- 0.72 0.000% * 1.4583% (0.17 10.00 0.02 0.02) = 0.000% HB THR 94 - HG LEU 123 20.40 +/- 0.80 0.001% * 0.4469% (0.52 1.00 0.02 0.02) = 0.000% QB SER 48 - HG LEU 123 25.74 +/- 0.84 0.000% * 0.5073% (0.60 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HG LEU 123 24.54 +/- 0.73 0.000% * 0.3547% (0.42 1.00 0.02 0.02) = 0.000% QB SER 85 - HG LEU 123 31.57 +/- 0.63 0.000% * 0.5245% (0.62 1.00 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.04 A, kept. Peak 3348 (7.48, 1.85, 26.16 ppm): 3 chemical-shift based assignments, quality = 0.361, support = 5.93, residual support = 202.9: HN LEU 123 - HG LEU 123 3.49 +/- 0.09 99.995% * 99.5628% (0.36 5.93 202.89) = 100.000% kept HE21 GLN 17 - HG LEU 123 18.87 +/- 1.54 0.005% * 0.1264% (0.14 0.02 0.02) = 0.000% HZ2 TRP 49 - HG LEU 123 29.22 +/- 1.16 0.000% * 0.3108% (0.33 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 3349 (3.95, 1.63, 43.16 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.5, residual support = 30.0: HA ALA 120 - HB3 LEU 123 3.43 +/- 0.16 97.968% * 96.5764% (0.99 3.50 30.00) = 99.992% kept HA LYS+ 121 - HB3 LEU 123 6.69 +/- 0.30 1.815% * 0.3827% (0.69 0.02 2.43) = 0.007% QB SER 117 - HB3 LEU 123 10.07 +/- 0.24 0.158% * 0.1901% (0.34 0.02 0.02) = 0.000% HA LYS+ 65 - HB3 LEU 123 12.64 +/- 0.64 0.045% * 0.4654% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HB3 LEU 123 16.09 +/- 0.75 0.010% * 0.4997% (0.90 0.02 0.02) = 0.000% HB THR 94 - HB3 LEU 123 22.63 +/- 0.56 0.001% * 0.4258% (0.76 0.02 0.02) = 0.000% QB SER 48 - HB3 LEU 123 28.02 +/- 0.72 0.000% * 0.4833% (0.87 0.02 0.02) = 0.000% HA2 GLY 51 - HB3 LEU 123 27.00 +/- 0.42 0.000% * 0.3379% (0.61 0.02 0.02) = 0.000% HD2 PRO 52 - HB3 LEU 123 25.92 +/- 0.48 0.001% * 0.1389% (0.25 0.02 0.02) = 0.000% QB SER 85 - HB3 LEU 123 33.65 +/- 0.58 0.000% * 0.4997% (0.90 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 3350 (7.46, 1.63, 43.16 ppm): 3 chemical-shift based assignments, quality = 0.709, support = 4.9, residual support = 80.5: HN ALA 124 - HB3 LEU 123 2.76 +/- 0.25 82.783% * 28.1529% (0.57 4.21 15.66) = 65.379% kept O HN LEU 123 - HB3 LEU 123 3.61 +/- 0.07 17.216% * 71.6849% (0.98 6.19 202.89) = 34.621% kept HE21 GLN 17 - HB3 LEU 123 20.54 +/- 1.59 0.001% * 0.1622% (0.69 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 3351 (3.95, 1.68, 43.16 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.68, residual support = 30.0: HA ALA 120 - HB2 LEU 123 1.89 +/- 0.09 99.748% * 90.1927% (0.99 1.00 3.68 30.00) = 99.991% kept T HA LYS+ 121 - HB2 LEU 123 5.22 +/- 0.26 0.239% * 3.3948% (0.69 10.00 0.02 2.43) = 0.009% T HA LYS+ 65 - HB2 LEU 123 12.88 +/- 0.50 0.001% * 4.1280% (0.84 10.00 0.02 0.02) = 0.000% QB SER 117 - HB2 LEU 123 8.59 +/- 0.22 0.012% * 0.1686% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 LEU 123 16.48 +/- 0.72 0.000% * 0.4432% (0.90 1.00 0.02 0.02) = 0.000% HB THR 94 - HB2 LEU 123 21.20 +/- 0.52 0.000% * 0.3777% (0.76 1.00 0.02 0.02) = 0.000% QB SER 48 - HB2 LEU 123 27.11 +/- 0.69 0.000% * 0.4287% (0.87 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 LEU 123 25.95 +/- 0.37 0.000% * 0.2998% (0.61 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 LEU 123 24.71 +/- 0.52 0.000% * 0.1232% (0.25 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 LEU 123 32.57 +/- 0.56 0.000% * 0.4432% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 3352 (7.46, 1.68, 43.16 ppm): 3 chemical-shift based assignments, quality = 0.766, support = 5.43, residual support = 105.9: HN ALA 124 - HB2 LEU 123 2.05 +/- 0.11 72.004% * 29.4274% (0.57 4.58 15.66) = 51.803% kept O HN LEU 123 - HB2 LEU 123 2.42 +/- 0.11 27.996% * 70.4167% (0.98 6.33 202.89) = 48.197% kept HE21 GLN 17 - HB2 LEU 123 20.78 +/- 1.43 0.000% * 0.1559% (0.69 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 3353 (3.97, 0.86, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.566, support = 5.43, residual support = 30.0: T HA ALA 120 - QD1 LEU 123 2.97 +/- 0.47 95.810% * 98.4994% (0.57 10.00 5.43 30.00) = 99.998% kept HA LYS+ 121 - QD1 LEU 123 5.33 +/- 0.16 3.821% * 0.0344% (0.20 1.00 0.02 2.43) = 0.001% HA LYS+ 65 - QD1 LEU 123 8.20 +/- 0.37 0.309% * 0.1646% (0.95 1.00 0.02 0.02) = 0.001% HA2 GLY 16 - QD1 LEU 123 11.13 +/- 0.66 0.050% * 0.1560% (0.90 1.00 0.02 0.02) = 0.000% T HA SER 48 - QD1 LEU 123 21.90 +/- 0.70 0.001% * 0.5370% (0.31 10.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD1 LEU 123 19.50 +/- 0.52 0.002% * 0.1330% (0.76 1.00 0.02 0.02) = 0.000% HB THR 94 - QD1 LEU 123 16.43 +/- 0.56 0.005% * 0.0434% (0.25 1.00 0.02 0.02) = 0.000% HA GLN 32 - QD1 LEU 123 19.46 +/- 0.93 0.002% * 0.0985% (0.57 1.00 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 123 21.07 +/- 0.59 0.001% * 0.0593% (0.34 1.00 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 123 25.58 +/- 0.53 0.000% * 0.1560% (0.90 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 123 20.51 +/- 0.49 0.001% * 0.0268% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 88 - QD1 LEU 123 26.90 +/- 0.50 0.000% * 0.0915% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.01 A, kept. Peak 3354 (7.46, 1.35, 61.60 ppm): 3 chemical-shift based assignments, quality = 0.616, support = 2.14, residual support = 10.6: O HN ALA 124 - QB ALA 124 2.33 +/- 0.33 94.342% * 30.3092% (0.57 2.06 9.87) = 87.936% kept HN LEU 123 - QB ALA 124 4.19 +/- 0.42 5.658% * 69.3334% (0.98 2.72 15.66) = 12.064% kept HE21 GLN 17 - QB ALA 124 20.65 +/- 1.14 0.000% * 0.3575% (0.69 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 3355 (7.45, 4.11, 54.16 ppm): 8 chemical-shift based assignments, quality = 0.975, support = 1.95, residual support = 10.1: O HN ALA 124 - HA ALA 124 2.66 +/- 0.27 97.138% * 46.0003% (0.98 1.93 9.87) = 96.864% kept HN LEU 123 - HA ALA 124 4.95 +/- 0.24 2.716% * 53.2608% (0.80 2.73 15.66) = 3.135% kept HN ALA 120 - HA ALA 124 7.97 +/- 0.48 0.139% * 0.0853% (0.18 0.02 1.66) = 0.000% HE21 GLN 17 - HA ALA 34 15.58 +/- 2.57 0.006% * 0.0564% (0.12 0.02 0.02) = 0.000% HE21 GLN 17 - HA ALA 124 24.21 +/- 1.37 0.000% * 0.4869% (1.00 0.02 0.02) = 0.000% HN LEU 123 - HA ALA 34 18.43 +/- 0.80 0.001% * 0.0451% (0.09 0.02 0.02) = 0.000% HN ALA 124 - HA ALA 34 21.02 +/- 0.87 0.000% * 0.0553% (0.11 0.02 0.02) = 0.000% HN ALA 120 - HA ALA 34 21.01 +/- 0.51 0.000% * 0.0099% (0.02 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 3356 (7.45, 4.38, 55.67 ppm): 4 chemical-shift based assignments, quality = 0.837, support = 5.95, residual support = 164.9: O HN LEU 123 - HA LEU 123 2.92 +/- 0.02 77.631% * 52.5175% (0.80 6.29 202.89) = 79.687% kept O HN ALA 124 - HA LEU 123 3.60 +/- 0.02 22.001% * 47.2374% (0.98 4.62 15.66) = 20.313% kept HN ALA 120 - HA LEU 123 7.13 +/- 0.08 0.368% * 0.0365% (0.18 0.02 30.00) = 0.000% HE21 GLN 17 - HA LEU 123 19.52 +/- 1.37 0.001% * 0.2086% (1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 3357 (9.01, 4.38, 55.67 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 0.02, residual support = 0.02: HN VAL 41 - HA LEU 123 14.48 +/- 0.89 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 3.19 A violated in 20 structures by 11.29 A, eliminated. Peak unassigned. Peak 3358 (8.63, 4.60, 54.68 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 5.98, residual support = 22.4: O HN ILE 103 - HA LYS+ 102 2.21 +/- 0.06 100.000% * 99.1186% (0.69 5.98 22.36) = 100.000% kept HN GLN 90 - HA LYS+ 102 24.54 +/- 0.99 0.000% * 0.4189% (0.87 0.02 0.02) = 0.000% HN GLY 109 - HA LYS+ 102 19.23 +/- 0.35 0.000% * 0.0654% (0.14 0.02 0.02) = 0.000% HN SER 82 - HA LYS+ 102 25.84 +/- 1.49 0.000% * 0.3317% (0.69 0.02 0.02) = 0.000% HN GLY 16 - HA LYS+ 102 20.63 +/- 1.21 0.000% * 0.0654% (0.14 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 3359 (9.88, 4.95, 63.38 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 3.16, residual support = 14.2: O HN PHE 95 - HA THR 94 2.23 +/- 0.04 100.000% *100.0000% (0.73 3.16 14.20) = 100.000% kept Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 3360 (8.08, 1.41, 40.36 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 5.86, residual support = 73.7: O HN LEU 80 - HB2 LEU 80 2.21 +/- 0.10 99.998% * 99.2570% (1.00 5.86 73.72) = 100.000% kept HN CYS 53 - HB2 LEU 80 15.60 +/- 0.80 0.001% * 0.3211% (0.95 0.02 0.02) = 0.000% HN ALA 34 - HB2 LEU 80 18.12 +/- 0.44 0.000% * 0.3276% (0.97 0.02 0.02) = 0.000% HN GLN 32 - HB2 LEU 80 16.28 +/- 0.54 0.001% * 0.0944% (0.28 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 3361 (8.08, 1.34, 40.36 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 5.82, residual support = 73.7: O HN LEU 80 - HB3 LEU 80 3.39 +/- 0.12 99.982% * 99.2520% (1.00 5.82 73.72) = 100.000% kept HN CYS 53 - HB3 LEU 80 16.91 +/- 0.89 0.007% * 0.3232% (0.95 0.02 0.02) = 0.000% HN ALA 34 - HB3 LEU 80 18.70 +/- 0.51 0.004% * 0.3298% (0.97 0.02 0.02) = 0.000% HN GLN 32 - HB3 LEU 80 16.57 +/- 0.55 0.008% * 0.0950% (0.28 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.17 A, kept. Peak 3362 (4.81, 1.34, 40.36 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 4.81, residual support = 73.7: O HA LEU 80 - HB3 LEU 80 2.72 +/- 0.07 97.602% * 98.7235% (0.98 4.81 73.72) = 99.991% kept HA THR 23 - HB3 LEU 80 5.40 +/- 0.34 1.785% * 0.3757% (0.90 0.02 7.25) = 0.007% HA ASP- 78 - HB3 LEU 80 6.85 +/- 0.29 0.420% * 0.2541% (0.61 0.02 3.58) = 0.001% HB THR 23 - HB3 LEU 80 7.75 +/- 0.39 0.194% * 0.3757% (0.90 0.02 7.25) = 0.001% HA ASP- 105 - HB3 LEU 80 23.04 +/- 0.80 0.000% * 0.2710% (0.65 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 3363 (1.34, 1.34, 40.36 ppm): 1 diagonal assignment: * HB3 LEU 80 - HB3 LEU 80 (1.00) kept Peak 3364 (0.58, 1.34, 40.36 ppm): 9 chemical-shift based assignments, quality = 0.485, support = 3.76, residual support = 73.7: O QD2 LEU 80 - HB3 LEU 80 2.56 +/- 0.24 59.795% * 60.3143% (0.57 1.00 3.47 73.72) = 81.222% kept O QD1 LEU 80 - HB3 LEU 80 2.79 +/- 0.37 40.178% * 20.7497% (0.14 1.00 5.00 73.72) = 18.775% kept T QD1 LEU 73 - HB3 LEU 80 9.82 +/- 0.48 0.019% * 5.6621% (0.92 10.00 0.02 0.02) = 0.002% T QD1 LEU 63 - HB3 LEU 80 16.47 +/- 0.78 0.001% * 5.6621% (0.92 10.00 0.02 0.02) = 0.000% T QD2 LEU 63 - HB3 LEU 80 18.27 +/- 0.83 0.000% * 4.9115% (0.80 10.00 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 80 13.47 +/- 0.69 0.003% * 0.1529% (0.25 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB3 LEU 80 21.47 +/- 0.57 0.000% * 2.0923% (0.34 10.00 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 80 14.00 +/- 0.69 0.002% * 0.0830% (0.14 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 80 20.24 +/- 1.03 0.000% * 0.3720% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 3365 (4.81, 1.44, 26.98 ppm): 20 chemical-shift based assignments, quality = 0.63, support = 3.79, residual support = 68.6: O HA LEU 80 - HG LEU 80 2.89 +/- 0.39 72.225% * 78.5873% (0.63 4.03 73.72) = 92.252% kept HA THR 23 - HG LEU 80 3.51 +/- 0.59 26.212% * 18.1666% (0.58 1.02 7.25) = 7.740% kept HB THR 23 - HG LEU 80 5.84 +/- 0.53 1.277% * 0.3572% (0.58 0.02 7.25) = 0.007% HA ASP- 78 - HG LEU 80 8.27 +/- 0.32 0.164% * 0.2416% (0.39 0.02 3.58) = 0.001% HA ASP- 105 - HG LEU 40 10.12 +/- 0.57 0.052% * 0.1939% (0.31 0.02 0.02) = 0.000% HA THR 23 - HG LEU 73 11.85 +/- 0.27 0.021% * 0.1418% (0.23 0.02 0.02) = 0.000% HB THR 23 - HG LEU 73 12.61 +/- 0.30 0.014% * 0.1418% (0.23 0.02 0.02) = 0.000% HA THR 23 - HG12 ILE 19 13.61 +/- 0.22 0.009% * 0.1216% (0.20 0.02 0.02) = 0.000% HA LEU 80 - HG LEU 73 14.55 +/- 0.48 0.007% * 0.1550% (0.25 0.02 0.02) = 0.000% HB THR 23 - HG12 ILE 19 13.82 +/- 0.30 0.008% * 0.1216% (0.20 0.02 0.02) = 0.000% HA ASP- 105 - HG LEU 73 15.54 +/- 0.47 0.004% * 0.1023% (0.17 0.02 0.02) = 0.000% HA LEU 80 - HG12 ILE 19 16.64 +/- 0.66 0.003% * 0.1329% (0.22 0.02 0.02) = 0.000% HA ASP- 78 - HG LEU 73 17.34 +/- 0.36 0.002% * 0.0959% (0.16 0.02 0.02) = 0.000% HA THR 23 - HG LEU 40 21.11 +/- 1.09 0.001% * 0.2688% (0.44 0.02 0.02) = 0.000% HB THR 23 - HG LEU 40 21.89 +/- 1.16 0.001% * 0.2688% (0.44 0.02 0.02) = 0.000% HA ASP- 105 - HG LEU 80 23.43 +/- 1.20 0.000% * 0.2577% (0.42 0.02 0.02) = 0.000% HA LEU 80 - HG LEU 40 23.29 +/- 1.14 0.000% * 0.2938% (0.48 0.02 0.02) = 0.000% HA ASP- 78 - HG12 ILE 19 19.51 +/- 0.35 0.001% * 0.0822% (0.13 0.02 0.02) = 0.000% HA ASP- 105 - HG12 ILE 19 21.18 +/- 0.56 0.001% * 0.0877% (0.14 0.02 0.02) = 0.000% HA ASP- 78 - HG LEU 40 24.93 +/- 1.10 0.000% * 0.1818% (0.30 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 3367 (8.96, 1.44, 26.98 ppm): 16 chemical-shift based assignments, quality = 0.192, support = 5.41, residual support = 150.0: HN LEU 73 - HG LEU 73 2.96 +/- 0.15 57.458% * 41.9347% (0.20 5.64 162.03) = 83.644% kept HN ILE 19 - HG12 ILE 19 3.33 +/- 0.29 30.570% * 7.8951% (0.03 6.13 171.42) = 8.379% kept HN VAL 42 - HG LEU 40 5.22 +/- 1.22 4.833% * 33.2436% (0.37 2.36 1.41) = 5.577% kept HN VAL 42 - HG LEU 73 4.52 +/- 0.25 4.772% * 14.4576% (0.20 1.94 2.71) = 2.395% kept HN ILE 19 - HG LEU 73 5.34 +/- 0.47 1.894% * 0.0300% (0.04 0.02 4.23) = 0.002% HN LEU 73 - HG12 ILE 19 7.31 +/- 0.43 0.260% * 0.1275% (0.17 0.02 4.23) = 0.001% HN LEU 73 - HG LEU 40 9.04 +/- 1.11 0.090% * 0.2820% (0.37 0.02 0.02) = 0.001% HN VAL 42 - HG12 ILE 19 9.28 +/- 0.64 0.064% * 0.1275% (0.17 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 40 11.01 +/- 0.37 0.022% * 0.3082% (0.41 0.02 0.02) = 0.000% HN LEU 73 - HG LEU 80 13.19 +/- 0.94 0.008% * 0.3748% (0.49 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 40 11.70 +/- 1.03 0.017% * 0.0569% (0.08 0.02 0.02) = 0.000% HN VAL 42 - HG LEU 80 16.31 +/- 0.87 0.002% * 0.3748% (0.49 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 73 15.23 +/- 0.52 0.003% * 0.1626% (0.21 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 80 13.91 +/- 1.15 0.006% * 0.0757% (0.10 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 80 22.29 +/- 1.16 0.000% * 0.4096% (0.54 0.02 0.02) = 0.000% HN LYS+ 106 - HG12 ILE 19 20.77 +/- 0.47 0.000% * 0.1394% (0.18 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 3371 (1.72, 1.72, 37.34 ppm): 1 diagonal assignment: * HB3 LYS+ 99 - HB3 LYS+ 99 (1.00) kept Peak 3372 (4.39, 1.72, 37.34 ppm): 9 chemical-shift based assignments, quality = 0.762, support = 6.06, residual support = 175.1: O T HA LYS+ 99 - HB3 LYS+ 99 2.75 +/- 0.28 91.992% * 94.4173% (0.76 10.00 6.08 175.63) = 99.678% kept HA LEU 40 - HB3 LYS+ 99 4.41 +/- 0.71 7.950% * 3.5315% (0.65 1.00 0.88 16.08) = 0.322% HA ASN 35 - HB3 LYS+ 99 10.35 +/- 1.29 0.042% * 0.1108% (0.90 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB3 LYS+ 99 12.42 +/- 1.03 0.013% * 0.1211% (0.98 1.00 0.02 0.02) = 0.000% T HA ILE 56 - HB3 LYS+ 99 20.01 +/- 0.75 0.001% * 1.1405% (0.92 10.00 0.02 0.02) = 0.000% T HA ASP- 113 - HB3 LYS+ 99 20.69 +/- 0.76 0.001% * 0.5079% (0.41 10.00 0.02 0.02) = 0.000% HA GLU- 15 - HB3 LYS+ 99 17.46 +/- 1.35 0.002% * 0.0554% (0.45 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 LYS+ 99 20.50 +/- 0.96 0.001% * 0.0601% (0.49 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 LYS+ 99 21.98 +/- 1.48 0.000% * 0.0554% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 3373 (8.35, 1.72, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.309, support = 3.68, residual support = 175.6: O HN LYS+ 99 - HB3 LYS+ 99 2.76 +/- 0.27 96.714% * 97.2359% (0.31 3.68 175.63) = 99.985% kept HE1 HIS 122 - HB3 LYS+ 99 8.21 +/- 3.80 3.253% * 0.4270% (0.25 0.02 0.02) = 0.015% HN ASN 35 - HB3 LYS+ 99 11.86 +/- 0.98 0.031% * 1.4303% (0.84 0.02 0.02) = 0.000% HN ALA 12 - HB3 LYS+ 99 24.58 +/- 2.21 0.000% * 0.6427% (0.38 0.02 0.02) = 0.000% HN GLU- 14 - HB3 LYS+ 99 21.38 +/- 1.33 0.001% * 0.2642% (0.15 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 3375 (0.62, 1.72, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 1.81, residual support = 19.6: T QD1 LEU 104 - HB3 LYS+ 99 2.29 +/- 0.34 99.997% * 97.4745% (0.41 10.00 1.81 19.55) = 100.000% kept T QG2 ILE 89 - HB3 LYS+ 99 19.30 +/- 0.53 0.000% * 2.1881% (0.84 10.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LYS+ 99 18.97 +/- 0.83 0.000% * 0.2272% (0.87 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LYS+ 99 14.98 +/- 0.89 0.002% * 0.0518% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LYS+ 99 18.67 +/- 0.79 0.001% * 0.0583% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 3376 (1.00, 1.72, 37.34 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 2.2, residual support = 16.1: T QD2 LEU 40 - HB3 LYS+ 99 3.01 +/- 0.73 98.051% * 99.6071% (0.76 10.00 2.20 16.08) = 99.998% kept QG2 ILE 103 - HB3 LYS+ 99 7.10 +/- 0.24 1.061% * 0.0791% (0.61 1.00 0.02 0.02) = 0.001% QD1 LEU 67 - HB3 LYS+ 99 8.24 +/- 2.14 0.862% * 0.0946% (0.73 1.00 0.02 0.02) = 0.001% QD1 ILE 119 - HB3 LYS+ 99 13.26 +/- 0.92 0.021% * 0.0325% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB3 LYS+ 99 17.86 +/- 0.68 0.004% * 0.1233% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB3 LYS+ 99 20.11 +/- 0.89 0.002% * 0.0634% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.05 A, kept. Peak 3377 (1.32, 1.72, 37.34 ppm): 10 chemical-shift based assignments, quality = 0.965, support = 5.69, residual support = 175.6: O HG2 LYS+ 99 - HB3 LYS+ 99 2.67 +/- 0.26 99.931% * 98.1248% (0.97 5.69 175.63) = 100.000% kept HG2 LYS+ 38 - HB3 LYS+ 99 10.53 +/- 0.99 0.030% * 0.3566% (1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LYS+ 99 13.13 +/- 0.73 0.010% * 0.1469% (0.41 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 LYS+ 99 14.58 +/- 1.05 0.005% * 0.2455% (0.69 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 99 12.08 +/- 1.44 0.018% * 0.0707% (0.20 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 99 15.65 +/- 0.85 0.003% * 0.1103% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LYS+ 99 20.12 +/- 0.84 0.001% * 0.2731% (0.76 0.02 0.02) = 0.000% QG2 THR 77 - HB3 LYS+ 99 19.13 +/- 0.53 0.001% * 0.1740% (0.49 0.02 0.02) = 0.000% QB ALA 88 - HB3 LYS+ 99 24.83 +/- 0.69 0.000% * 0.3100% (0.87 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LYS+ 99 24.42 +/- 0.85 0.000% * 0.1880% (0.53 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 3378 (1.77, 4.38, 58.15 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 7.0, residual support = 175.6: O T HB2 LYS+ 99 - HA LYS+ 99 2.76 +/- 0.27 99.971% * 99.7492% (0.99 10.00 7.00 175.63) = 100.000% kept HB VAL 43 - HA LYS+ 99 11.07 +/- 0.30 0.028% * 0.0952% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 99 17.94 +/- 0.75 0.001% * 0.0570% (0.57 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HA LYS+ 99 27.24 +/- 0.78 0.000% * 0.0986% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.01 A, kept. Peak 3379 (1.72, 1.24, 26.01 ppm): 18 chemical-shift based assignments, quality = 0.451, support = 5.23, residual support = 185.0: O T QD LYS+ 99 - HG3 LYS+ 99 2.47 +/- 0.14 51.405% * 35.2512% (0.34 10.00 5.27 175.63) = 54.205% kept O T HB ILE 89 - HG12 ILE 89 2.73 +/- 0.05 27.465% * 35.0072% (0.34 10.00 5.13 208.14) = 28.760% kept O HB3 LYS+ 99 - HG3 LYS+ 99 2.91 +/- 0.21 21.084% * 27.0092% (0.99 1.00 5.27 175.63) = 17.034% kept T QD LYS+ 106 - HG3 LYS+ 99 12.78 +/- 0.69 0.003% * 0.3190% (0.31 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG3 LYS+ 38 9.36 +/- 1.09 0.023% * 0.0368% (0.04 10.00 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 99 17.46 +/- 0.44 0.000% * 0.9776% (0.95 10.00 0.02 0.02) = 0.000% T QD LYS+ 106 - HG12 ILE 89 14.67 +/- 1.55 0.001% * 0.1294% (0.13 10.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG3 LYS+ 38 10.20 +/- 1.20 0.014% * 0.0107% (0.10 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - HG12 ILE 89 14.99 +/- 0.57 0.001% * 0.0396% (0.38 1.00 0.02 0.02) = 0.000% T HB ILE 89 - HG3 LYS+ 99 25.95 +/- 0.56 0.000% * 0.8632% (0.84 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG3 LYS+ 99 14.82 +/- 0.92 0.001% * 0.0181% (0.18 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - HG3 LYS+ 38 17.65 +/- 1.08 0.000% * 0.0333% (0.03 10.00 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 38 22.22 +/- 2.01 0.000% * 0.1020% (0.10 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG12 ILE 89 24.40 +/- 0.44 0.000% * 0.1430% (0.14 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG12 ILE 89 15.12 +/- 0.89 0.001% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG3 LYS+ 38 15.73 +/- 2.47 0.001% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG12 ILE 89 24.87 +/- 0.61 0.000% * 0.0415% (0.40 1.00 0.02 0.02) = 0.000% HB ILE 89 - HG3 LYS+ 38 27.71 +/- 1.76 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 3380 (1.77, 1.24, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 6.44, residual support = 175.6: O T HB2 LYS+ 99 - HG3 LYS+ 99 2.67 +/- 0.26 99.859% * 97.9462% (0.99 10.00 6.44 175.63) = 100.000% kept T HB VAL 43 - HG3 LYS+ 99 13.29 +/- 0.57 0.008% * 0.9348% (0.95 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - HG3 LYS+ 38 10.50 +/- 1.36 0.047% * 0.1022% (0.10 10.00 0.02 0.02) = 0.000% T HB VAL 43 - HG12 ILE 89 13.18 +/- 0.58 0.008% * 0.3791% (0.38 10.00 0.02 0.02) = 0.000% QD LYS+ 81 - HG12 ILE 89 9.46 +/- 0.85 0.061% * 0.0393% (0.40 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 99 18.45 +/- 1.36 0.001% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - HG12 ILE 89 24.85 +/- 0.53 0.000% * 0.3972% (0.40 10.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 38 19.09 +/- 4.79 0.012% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HB VAL 43 - HG3 LYS+ 38 16.13 +/- 1.43 0.003% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HG3 LYS+ 99 29.21 +/- 0.87 0.000% * 0.0969% (0.98 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG12 ILE 89 25.34 +/- 0.81 0.000% * 0.0227% (0.23 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HG3 LYS+ 38 29.57 +/- 1.99 0.000% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.09 A, kept. Peak 3381 (4.01, 2.50, 34.75 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.56, residual support = 123.1: * O HA GLN 116 - HG3 GLN 116 3.48 +/- 0.15 99.989% * 98.2953% (1.00 5.56 123.14) = 100.000% kept HA VAL 18 - HG3 GLN 116 19.46 +/- 0.60 0.003% * 0.2429% (0.69 0.02 0.02) = 0.000% HA VAL 70 - HG3 GLN 116 20.91 +/- 0.39 0.002% * 0.3536% (1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HG3 GLN 116 20.17 +/- 0.72 0.003% * 0.0700% (0.20 0.02 0.02) = 0.000% HA SER 48 - HG3 GLN 116 22.77 +/- 1.26 0.001% * 0.0882% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HG3 GLN 116 30.21 +/- 0.52 0.000% * 0.3067% (0.87 0.02 0.02) = 0.000% HB2 SER 37 - HG3 GLN 116 28.17 +/- 0.89 0.000% * 0.1721% (0.49 0.02 0.02) = 0.000% HA GLU- 29 - HG3 GLN 116 32.13 +/- 0.58 0.000% * 0.2568% (0.73 0.02 0.02) = 0.000% HB2 SER 82 - HG3 GLN 116 32.91 +/- 0.70 0.000% * 0.2145% (0.61 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.02 A, kept. Peak 3382 (2.37, 2.50, 34.75 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 6.08, residual support = 123.1: O HB2 GLN 116 - HG3 GLN 116 2.30 +/- 0.04 99.911% * 98.9402% (0.98 6.08 123.14) = 100.000% kept HB2 PRO 58 - HG3 GLN 116 8.11 +/- 1.63 0.088% * 0.1490% (0.45 0.02 0.02) = 0.000% HB3 PHE 97 - HG3 GLN 116 15.58 +/- 0.47 0.001% * 0.2980% (0.90 0.02 0.02) = 0.000% HB2 GLU- 100 - HG3 GLN 116 25.43 +/- 0.78 0.000% * 0.3323% (1.00 0.02 0.02) = 0.000% QG GLU- 79 - HG3 GLN 116 23.93 +/- 1.00 0.000% * 0.1881% (0.57 0.02 0.02) = 0.000% QG GLN 32 - HG3 GLN 116 28.87 +/- 0.58 0.000% * 0.0924% (0.28 0.02 0.02) = 0.000% Distance limit 2.45 A violated in 0 structures by 0.00 A, kept. Peak 3383 (0.60, 2.50, 34.75 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 7.14, residual support = 103.9: QD2 LEU 115 - HG3 GLN 116 3.33 +/- 0.37 99.349% * 98.8253% (0.97 7.14 103.86) = 99.999% kept QD1 LEU 63 - HG3 GLN 116 9.52 +/- 0.45 0.232% * 0.1970% (0.69 0.02 0.02) = 0.000% QD2 LEU 63 - HG3 GLN 116 8.85 +/- 0.90 0.401% * 0.0443% (0.15 0.02 0.02) = 0.000% QD1 LEU 104 - HG3 GLN 116 15.37 +/- 0.55 0.013% * 0.2812% (0.98 0.02 0.02) = 0.000% QD1 LEU 73 - HG3 GLN 116 19.93 +/- 0.60 0.003% * 0.1970% (0.69 0.02 0.02) = 0.000% QD2 LEU 80 - HG3 GLN 116 23.09 +/- 0.66 0.001% * 0.2812% (0.98 0.02 0.02) = 0.000% QG1 VAL 83 - HG3 GLN 116 24.03 +/- 0.72 0.001% * 0.1740% (0.61 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.04 A, kept. Peak 3384 (2.55, 2.50, 34.75 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 6.48, residual support = 123.1: O HG2 GLN 116 - HG3 GLN 116 1.75 +/- 0.00 99.999% * 99.0867% (0.98 1.00 6.48 123.14) = 100.000% kept HB3 PHE 95 - HG3 GLN 116 13.05 +/- 0.39 0.001% * 0.2954% (0.95 1.00 0.02 0.02) = 0.000% T HG2 GLU- 25 - HG3 GLN 116 34.68 +/- 0.63 0.000% * 0.6179% (0.20 10.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 3385 (2.50, 2.50, 34.75 ppm): 1 diagonal assignment: * HG3 GLN 116 - HG3 GLN 116 (1.00) kept Peak 3386 (7.40, 2.50, 34.75 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 4.01, residual support = 123.1: O HE21 GLN 116 - HG3 GLN 116 3.40 +/- 0.27 98.536% * 98.4317% (0.69 4.01 123.14) = 99.996% kept HN ALA 120 - HG3 GLN 116 7.05 +/- 0.45 1.359% * 0.2208% (0.31 0.02 0.30) = 0.003% HN ALA 57 - HG3 GLN 116 10.98 +/- 0.71 0.104% * 0.5467% (0.76 0.02 0.02) = 0.001% HE21 GLN 90 - HG3 GLN 116 27.80 +/- 1.13 0.000% * 0.6904% (0.97 0.02 0.02) = 0.000% HD21 ASN 35 - HG3 GLN 116 30.14 +/- 1.57 0.000% * 0.1104% (0.15 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 3387 (8.19, 2.50, 34.75 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 7.76, residual support = 123.1: HN GLN 116 - HG3 GLN 116 3.71 +/- 0.28 95.816% * 99.0117% (0.69 7.76 123.14) = 99.990% kept HN THR 118 - HG3 GLN 116 7.24 +/- 0.78 1.880% * 0.3431% (0.92 0.02 0.02) = 0.007% HN GLU- 114 - HG3 GLN 116 7.11 +/- 0.75 2.079% * 0.0927% (0.25 0.02 0.44) = 0.002% HN PHE 60 - HG3 GLN 116 10.44 +/- 0.44 0.223% * 0.3717% (1.00 0.02 0.02) = 0.001% HN GLU- 15 - HG3 GLN 116 25.39 +/- 0.86 0.001% * 0.1809% (0.49 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.11 A, kept. Peak 3388 (1.33, 1.24, 26.01 ppm): 39 chemical-shift based assignments, quality = 0.916, support = 6.6, residual support = 179.0: O T HG2 LYS+ 99 - HG3 LYS+ 99 1.75 +/- 0.00 49.746% * 88.2996% (1.00 10.00 6.62 175.63) = 90.832% kept O T HG2 LYS+ 38 - HG3 LYS+ 38 1.75 +/- 0.00 49.746% * 8.9120% (0.10 10.00 6.43 212.38) = 9.168% kept QB ALA 88 - HG12 ILE 89 4.62 +/- 0.09 0.150% * 0.0247% (0.28 1.00 0.02 5.54) = 0.000% T HG2 LYS+ 38 - HG3 LYS+ 99 9.12 +/- 0.83 0.003% * 0.8540% (0.97 10.00 0.02 0.02) = 0.000% QB ALA 84 - HG12 ILE 89 4.18 +/- 0.08 0.271% * 0.0063% (0.07 1.00 0.02 13.94) = 0.000% QG2 THR 77 - HG12 ILE 89 5.43 +/- 0.18 0.057% * 0.0111% (0.13 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HG3 LYS+ 38 8.65 +/- 1.58 0.007% * 0.0921% (0.10 10.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG12 ILE 89 7.82 +/- 1.12 0.010% * 0.0261% (0.29 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 99 8.32 +/- 0.83 0.006% * 0.0221% (0.25 1.00 0.02 14.85) = 0.000% QB ALA 124 - HG3 LYS+ 99 12.53 +/- 1.42 0.001% * 0.0302% (0.34 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 99 14.23 +/- 1.14 0.000% * 0.0768% (0.87 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 99 13.47 +/- 0.97 0.000% * 0.0537% (0.61 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG12 ILE 89 18.95 +/- 0.99 0.000% * 0.3313% (0.37 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG3 LYS+ 99 22.04 +/- 0.63 0.000% * 0.8169% (0.92 10.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 38 12.01 +/- 0.79 0.001% * 0.0080% (0.09 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 99 16.47 +/- 0.68 0.000% * 0.0431% (0.49 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG12 ILE 89 14.39 +/- 0.40 0.000% * 0.0175% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 38 12.18 +/- 1.66 0.001% * 0.0023% (0.03 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG12 ILE 89 13.52 +/- 0.22 0.000% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG12 ILE 89 18.51 +/- 1.28 0.000% * 0.0311% (0.35 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 99 20.00 +/- 0.50 0.000% * 0.0273% (0.31 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 99 25.00 +/- 0.76 0.000% * 0.0643% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG12 ILE 89 18.15 +/- 1.03 0.000% * 0.0089% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 38 18.53 +/- 2.71 0.000% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG12 ILE 89 21.12 +/- 0.37 0.000% * 0.0218% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 99 25.96 +/- 0.68 0.000% * 0.0608% (0.69 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 LYS+ 99 21.35 +/- 0.54 0.000% * 0.0137% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG12 ILE 89 26.61 +/- 0.53 0.000% * 0.0358% (0.40 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 99 23.43 +/- 0.53 0.000% * 0.0155% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 38 18.77 +/- 1.73 0.000% * 0.0031% (0.04 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 38 20.39 +/- 2.36 0.000% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG12 ILE 89 28.03 +/- 1.26 0.000% * 0.0346% (0.39 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 38 25.12 +/- 1.93 0.000% * 0.0067% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG12 ILE 89 27.47 +/- 0.81 0.000% * 0.0122% (0.14 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 38 22.13 +/- 1.68 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG3 LYS+ 38 28.44 +/- 1.52 0.000% * 0.0085% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 38 27.53 +/- 1.49 0.000% * 0.0063% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 38 24.37 +/- 1.55 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 LYS+ 38 26.09 +/- 2.15 0.000% * 0.0014% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peaks: selected : 2700 with diagonal assignment : 465 without assignment possibility : 4 with one assignment possibility : 113 with multiple assignment possibilities : 2118 with given assignment possibilities : 0 with unique volume contribution : 1794 with multiple volume contributions : 437 eliminated by violation filter : 139 Peaks: selected : 2700 without assignment : 159 with assignment : 2541 with unique assignment : 2044 with multiple assignment : 497 with reference assignment : 1605 with identical reference assignment : 1283 with compatible reference assignment : 310 with incompatible reference assignment : 8 with additional reference assignment : 4 with additional assignment : 940 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 QB LYS+ 33 2.6 QD2 LEU 40 4.0 HB VAL 41 2.8 QD PHE 45 5.0 HD2 PRO 52 4.0 QG2 ILE 56 3.0 QD PHE 59 5.8 QD PHE 60 2.9 HN LYS+ 65 6.0 HZ PHE 72 2.9 HA LEU 73 3.0 QG LYS+ 81 2.8 QB ALA 84 2.8 QG2 ILE 89 6.1 QD1 ILE 89 4.7 HB THR 94 3.1 HB3 MET 96 3.0 HA LYS+ 106 3.0 QG1 VAL 107 3.0 QG2 VAL 107 2.9 QG2 VAL 108 3.7 HA THR 118 5.0 QD1 ILE 119 4.1 Peak 2 (6.75, 6.75, 114.38 ppm): 1 diagonal assignment: * HZ2 TRP 27 - HZ2 TRP 27 (1.00) kept Peak 3 (7.49, 7.49, 115.54 ppm): 1 diagonal assignment: * HZ2 TRP 49 - HZ2 TRP 49 (1.00) kept Peak 4 (7.61, 7.61, 114.70 ppm): 2 diagonal assignments: * HZ2 TRP 87 - HZ2 TRP 87 (1.00) kept HN ILE 56 - HN ILE 56 (0.01) kept Peak 5 (7.18, 7.18, 125.21 ppm): 1 diagonal assignment: * HH2 TRP 49 - HH2 TRP 49 (1.00) kept Peak 6 (7.23, 7.23, 124.80 ppm): 1 diagonal assignment: * HH2 TRP 87 - HH2 TRP 87 (1.00) kept Peak 7 (7.71, 7.71, 120.66 ppm): 1 diagonal assignment: * HE3 TRP 87 - HE3 TRP 87 (1.00) kept Peak 8 (6.38, 6.38, 129.17 ppm): 1 diagonal assignment: * HZ PHE 45 - HZ PHE 45 (1.00) kept Peak 9 (6.69, 6.69, 132.41 ppm): 1 diagonal assignment: * QD PHE 72 - QD PHE 72 (1.00) kept Peak 10 (6.68, 6.68, 130.18 ppm): 1 diagonal assignment: * QE PHE 45 - QE PHE 45 (1.00) kept Peak 11 (6.71, 6.71, 127.90 ppm): 1 diagonal assignment: * HZ PHE 72 - HZ PHE 72 (1.00) kept Peak 12 (6.88, 6.88, 128.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 13 (7.26, 7.26, 128.86 ppm): 1 diagonal assignment: * QE PHE 59 - QE PHE 59 (1.00) kept Peak 14 (7.75, 7.75, 128.42 ppm): 1 diagonal assignment: * HD1 TRP 87 - HD1 TRP 87 (1.00) kept Peak 15 (7.19, 7.19, 127.61 ppm): 1 diagonal assignment: * HD1 TRP 27 - HD1 TRP 27 (1.00) kept Peak 16 (7.35, 7.35, 128.88 ppm): 1 diagonal assignment: * HD1 TRP 49 - HD1 TRP 49 (1.00) kept Peak 17 (7.63, 7.63, 131.92 ppm): 1 diagonal assignment: * QE PHE 60 - QE PHE 60 (1.00) kept Peak 18 (7.02, 7.02, 132.19 ppm): 1 diagonal assignment: * QD PHE 95 - QD PHE 95 (1.00) kept Peak 19 (6.86, 6.86, 131.77 ppm): 1 diagonal assignment: * QD PHE 45 - QD PHE 45 (1.00) kept Peak 20 (6.85, 6.85, 130.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 21 (6.99, 6.99, 130.46 ppm): 1 diagonal assignment: * QE PHE 72 - QE PHE 72 (1.00) kept Peak 22 (8.33, 8.33, 138.33 ppm): 1 diagonal assignment: * HE1 HIS 122 - HE1 HIS 122 (1.00) kept Peak 23 (8.58, 8.58, 136.90 ppm): 1 diagonal assignment: * HE1 HIS 22 - HE1 HIS 22 (1.00) kept Peak 24 (6.83, 6.83, 120.22 ppm): 1 diagonal assignment: * HD2 HIS 122 - HD2 HIS 122 (1.00) kept Peak 25 (7.11, 7.11, 121.95 ppm): 1 diagonal assignment: * HE3 TRP 49 - HE3 TRP 49 (1.00) kept Peak 26 (7.36, 7.36, 120.68 ppm): 1 diagonal assignment: * HD2 HIS 22 - HD2 HIS 22 (1.00) kept Peak 27 (7.12, 7.12, 119.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 28 (7.17, 7.17, 120.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 29 (7.31, 7.32, 120.14 ppm): 1 diagonal assignment: * HE3 TRP 27 - HE3 TRP 27 (0.76) kept Peak 30 (7.13, 7.13, 131.79 ppm): 1 diagonal assignment: * QD PHE 97 - QD PHE 97 (1.00) kept Peak 31 (7.32, 7.32, 132.31 ppm): 1 diagonal assignment: * QD PHE 55 - QD PHE 55 (1.00) kept Peak 32 (7.29, 7.29, 132.36 ppm): 1 diagonal assignment: * QD PHE 60 - QD PHE 60 (1.00) kept Peak 33 (7.33, 7.33, 130.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 34 (7.39, 7.39, 131.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 35 (7.38, 7.41, 131.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 36 (6.31, 6.31, 122.21 ppm): 1 diagonal assignment: * HH2 TRP 27 - HH2 TRP 27 (1.00) kept Peak 37 (3.92, 7.29, 132.36 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 3.91, residual support = 70.5: T HA PHE 60 - QD PHE 60 2.86 +/- 0.28 99.789% * 98.3426% (0.87 10.00 3.91 70.53) = 99.999% kept T QB SER 117 - QD PHE 60 11.43 +/- 1.07 0.033% * 1.0168% (0.90 10.00 0.02 0.02) = 0.000% T QB SER 48 - QD PHE 60 12.66 +/- 0.98 0.016% * 0.4255% (0.38 10.00 0.02 0.02) = 0.000% HB THR 94 - QD PHE 60 9.11 +/- 0.74 0.122% * 0.0552% (0.49 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD PHE 60 12.91 +/- 0.83 0.015% * 0.0733% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - QD PHE 60 13.73 +/- 0.96 0.010% * 0.0642% (0.57 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD PHE 60 12.71 +/- 0.78 0.015% * 0.0224% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 38 (7.19, 7.19, 131.79 ppm): 1 diagonal assignment: * QD PHE 59 - QD PHE 59 (1.00) kept Peak 40 (6.35, 6.35, 121.95 ppm): 1 diagonal assignment: * HZ3 TRP 27 - HZ3 TRP 27 (1.00) kept Peak 43 (7.13, 7.13, 121.44 ppm): 1 diagonal assignment: * HZ3 TRP 87 - HZ3 TRP 87 (1.00) kept Peak 44 (7.70, 7.13, 121.44 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 1.0, residual support = 69.9: O HE3 TRP 87 - HZ3 TRP 87 2.49 +/- 0.00 99.712% * 92.9101% (0.69 1.00 69.86) = 99.995% kept HN TRP 87 - HZ3 TRP 87 6.62 +/- 0.10 0.284% * 1.6408% (0.61 0.02 69.86) = 0.005% HN ALA 91 - HZ3 TRP 87 14.07 +/- 0.45 0.003% * 0.8349% (0.31 0.02 0.02) = 0.000% HN GLN 17 - HZ3 TRP 87 28.76 +/- 1.53 0.000% * 2.0674% (0.76 0.02 0.02) = 0.000% HN ALA 61 - HZ3 TRP 87 26.19 +/- 0.65 0.000% * 1.0153% (0.38 0.02 0.02) = 0.000% HD21 ASN 69 - HZ3 TRP 87 30.62 +/- 2.00 0.000% * 1.5315% (0.57 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 45 (7.33, 7.33, 131.79 ppm): 1 diagonal assignment: * QE PHE 95 - QE PHE 95 (1.00) kept Peak 46 (4.73, 8.58, 136.90 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 0.02, residual support = 0.02: HA PRO 68 - HE1 HIS 22 20.60 +/- 1.75 100.000% *100.0000% (0.98 0.02 0.02) = 100.000% kept Distance limit 4.59 A violated in 20 structures by 16.01 A, eliminated. Peak unassigned. Peak 47 (1.15, 8.58, 136.90 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 1.04, residual support = 5.24: QB ALA 20 - HE1 HIS 22 3.78 +/- 0.26 99.982% * 92.9608% (0.76 1.04 5.24) = 100.000% kept QG2 VAL 107 - HE1 HIS 22 18.85 +/- 0.71 0.007% * 2.2216% (0.95 0.02 0.02) = 0.000% HB3 LEU 31 - HE1 HIS 22 18.61 +/- 0.52 0.008% * 0.5856% (0.25 0.02 0.02) = 0.000% HG13 ILE 103 - HE1 HIS 22 24.19 +/- 0.78 0.002% * 1.2356% (0.53 0.02 0.02) = 0.000% HG13 ILE 119 - HE1 HIS 22 23.19 +/- 0.99 0.002% * 0.6530% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 121 - HE1 HIS 22 29.83 +/- 0.84 0.000% * 2.3433% (1.00 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.07 A, kept. Peak 48 (8.78, 7.19, 127.61 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 5.36, residual support = 46.8: HN ASN 28 - HD1 TRP 27 2.15 +/- 0.31 99.567% * 96.9201% (0.25 5.37 46.83) = 99.994% kept HN GLU- 25 - HD1 TRP 27 6.14 +/- 0.16 0.406% * 1.4361% (0.99 0.02 0.02) = 0.006% HN ASP- 44 - HD1 TRP 27 10.72 +/- 0.66 0.027% * 1.4202% (0.98 0.02 0.02) = 0.000% HN ALA 110 - HD1 TRP 27 20.98 +/- 1.04 0.000% * 0.2236% (0.15 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 49 (10.20, 7.19, 127.61 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 2.01, residual support = 95.3: O HE1 TRP 27 - HD1 TRP 27 2.64 +/- 0.00 100.000% *100.0000% (0.92 2.01 95.26) = 100.000% kept Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 50 (6.35, 7.32, 120.14 ppm): 2 chemical-shift based assignments, quality = 0.889, support = 1.21, residual support = 95.3: O HZ3 TRP 27 - HE3 TRP 27 2.49 +/- 0.00 99.999% * 99.7444% (0.89 1.21 95.26) = 100.000% kept HZ3 TRP 27 - HN LEU 67 16.58 +/- 0.68 0.001% * 0.2556% (0.14 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 51 (4.49, 7.32, 120.14 ppm): 10 chemical-shift based assignments, quality = 0.957, support = 3.33, residual support = 95.3: HA TRP 27 - HE3 TRP 27 4.28 +/- 0.42 99.782% * 98.1815% (0.96 3.33 95.26) = 99.999% kept HA ALA 91 - HE3 TRP 27 15.61 +/- 1.26 0.055% * 0.6060% (0.98 0.02 0.02) = 0.000% HA VAL 107 - HE3 TRP 27 16.75 +/- 0.35 0.031% * 0.5644% (0.91 0.02 0.02) = 0.000% HA VAL 107 - HN LEU 67 16.13 +/- 1.07 0.041% * 0.0878% (0.14 0.02 0.02) = 0.000% HA ALA 110 - HE3 TRP 27 17.49 +/- 0.63 0.025% * 0.0943% (0.15 0.02 0.02) = 0.000% HA PRO 52 - HE3 TRP 27 20.43 +/- 0.61 0.010% * 0.2295% (0.37 0.02 0.02) = 0.000% HA TRP 27 - HN LEU 67 17.63 +/- 0.49 0.023% * 0.0918% (0.15 0.02 0.02) = 0.000% HA ALA 110 - HN LEU 67 17.54 +/- 0.97 0.025% * 0.0147% (0.02 0.02 0.02) = 0.000% HA ALA 91 - HN LEU 67 24.49 +/- 1.52 0.003% * 0.0943% (0.15 0.02 0.02) = 0.000% HA PRO 52 - HN LEU 67 21.54 +/- 0.82 0.007% * 0.0357% (0.06 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 1 structures by 0.43 A, kept. Peak 52 (3.02, 7.32, 120.14 ppm): 10 chemical-shift based assignments, quality = 0.174, support = 3.95, residual support = 95.3: O HB3 TRP 27 - HE3 TRP 27 2.42 +/- 0.14 99.940% * 90.9743% (0.17 3.95 95.26) = 100.000% kept QE LYS+ 99 - HN LEU 67 9.51 +/- 0.79 0.032% * 0.3419% (0.13 0.02 0.02) = 0.000% QE LYS+ 38 - HN LEU 67 15.49 +/- 4.06 0.013% * 0.4057% (0.15 0.02 0.02) = 0.000% QE LYS+ 99 - HE3 TRP 27 15.74 +/- 0.61 0.002% * 2.1970% (0.83 0.02 0.02) = 0.000% QE LYS+ 38 - HE3 TRP 27 17.16 +/- 1.70 0.001% * 2.6070% (0.98 0.02 0.02) = 0.000% QE LYS+ 102 - HE3 TRP 27 17.10 +/- 0.93 0.001% * 2.5384% (0.96 0.02 0.02) = 0.000% HB2 PHE 97 - HE3 TRP 27 14.14 +/- 0.51 0.003% * 0.4058% (0.15 0.02 0.02) = 0.000% HB2 PHE 97 - HN LEU 67 12.66 +/- 1.25 0.007% * 0.0631% (0.02 0.02 0.02) = 0.000% QE LYS+ 102 - HN LEU 67 18.89 +/- 1.16 0.001% * 0.3950% (0.15 0.02 0.02) = 0.000% HB3 TRP 27 - HN LEU 67 17.91 +/- 0.49 0.001% * 0.0717% (0.03 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 53 (0.76, 7.32, 120.14 ppm): 16 chemical-shift based assignments, quality = 0.879, support = 1.5, residual support = 12.6: QG1 VAL 43 - HE3 TRP 27 4.43 +/- 0.88 50.835% * 74.5463% (0.99 1.50 8.95) = 84.422% kept QD2 LEU 73 - HE3 TRP 27 4.73 +/- 0.38 33.412% * 20.7267% (0.28 1.50 32.92) = 15.428% kept HG LEU 31 - HE3 TRP 27 5.81 +/- 0.60 9.093% * 0.4086% (0.41 0.02 15.81) = 0.083% QG1 VAL 41 - HE3 TRP 27 8.55 +/- 0.72 0.850% * 0.9402% (0.94 0.02 0.02) = 0.018% QG2 THR 46 - HE3 TRP 27 8.75 +/- 0.68 0.858% * 0.8302% (0.83 0.02 0.02) = 0.016% QD1 ILE 19 - HE3 TRP 27 8.15 +/- 0.69 1.195% * 0.4838% (0.48 0.02 0.02) = 0.013% QG2 VAL 18 - HE3 TRP 27 9.15 +/- 0.50 0.568% * 0.9175% (0.91 0.02 0.02) = 0.012% QG2 VAL 18 - HN LEU 67 7.68 +/- 0.59 2.233% * 0.1428% (0.14 0.02 0.02) = 0.007% QG1 VAL 41 - HN LEU 67 11.21 +/- 0.47 0.179% * 0.1463% (0.15 0.02 0.02) = 0.001% QG1 VAL 43 - HN LEU 67 11.75 +/- 0.52 0.134% * 0.1547% (0.15 0.02 0.02) = 0.000% QD2 LEU 73 - HN LEU 67 10.24 +/- 0.42 0.319% * 0.0430% (0.04 0.02 0.02) = 0.000% QD1 ILE 19 - HN LEU 67 11.67 +/- 0.56 0.150% * 0.0753% (0.08 0.02 0.02) = 0.000% QD2 LEU 104 - HE3 TRP 27 14.90 +/- 0.76 0.031% * 0.3390% (0.34 0.02 0.02) = 0.000% QD2 LEU 104 - HN LEU 67 12.85 +/- 1.19 0.097% * 0.0528% (0.05 0.02 0.02) = 0.000% QG2 THR 46 - HN LEU 67 14.84 +/- 0.72 0.033% * 0.1292% (0.13 0.02 0.02) = 0.000% HG LEU 31 - HN LEU 67 17.59 +/- 1.00 0.013% * 0.0636% (0.06 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 54 (0.60, 7.32, 120.14 ppm): 14 chemical-shift based assignments, quality = 0.377, support = 6.55, residual support = 32.5: QD1 LEU 73 - HE3 TRP 27 2.86 +/- 0.31 92.397% * 79.7951% (0.37 6.63 32.92) = 98.682% kept QD2 LEU 80 - HE3 TRP 27 5.00 +/- 1.02 5.524% * 17.7037% (0.76 0.72 0.65) = 1.309% kept QG1 VAL 83 - HE3 TRP 27 6.47 +/- 0.82 1.097% * 0.5750% (0.89 0.02 0.02) = 0.008% QD1 LEU 63 - HN LEU 67 6.86 +/- 0.82 0.715% * 0.0374% (0.06 0.02 0.02) = 0.000% QG2 ILE 89 - HE3 TRP 27 9.36 +/- 1.08 0.119% * 0.1783% (0.28 0.02 0.02) = 0.000% QD1 LEU 63 - HE3 TRP 27 11.36 +/- 0.39 0.026% * 0.2406% (0.37 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 67 10.68 +/- 1.08 0.050% * 0.0944% (0.15 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 67 10.63 +/- 0.96 0.046% * 0.0724% (0.11 0.02 0.02) = 0.000% QD1 LEU 104 - HE3 TRP 27 15.23 +/- 0.59 0.004% * 0.6065% (0.94 0.02 0.02) = 0.000% QD2 LEU 115 - HE3 TRP 27 16.74 +/- 0.62 0.003% * 0.4656% (0.72 0.02 0.02) = 0.000% QD1 LEU 73 - HN LEU 67 12.42 +/- 0.37 0.016% * 0.0374% (0.06 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 67 18.54 +/- 0.69 0.001% * 0.0762% (0.12 0.02 0.02) = 0.000% QG1 VAL 83 - HN LEU 67 20.40 +/- 0.59 0.001% * 0.0895% (0.14 0.02 0.02) = 0.000% QG2 ILE 89 - HN LEU 67 19.60 +/- 0.51 0.001% * 0.0277% (0.04 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 55 (0.12, 7.32, 120.14 ppm): 4 chemical-shift based assignments, quality = 0.72, support = 0.75, residual support = 2.16: QG2 VAL 75 - HE3 TRP 27 2.43 +/- 0.67 99.043% * 97.2597% (0.72 0.75 2.16) = 99.993% kept QG2 VAL 42 - HE3 TRP 27 9.09 +/- 0.84 0.208% * 2.0221% (0.56 0.02 0.02) = 0.004% QG2 VAL 42 - HN LEU 67 6.80 +/- 0.57 0.741% * 0.3146% (0.09 0.02 0.02) = 0.002% QG2 VAL 75 - HN LEU 67 14.42 +/- 0.53 0.008% * 0.4036% (0.11 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 1 structures by 0.04 A, kept. Peak 56 (3.48, 7.36, 120.68 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 2.51, residual support = 33.3: O T HB2 HIS 22 - HD2 HIS 22 3.89 +/- 0.08 99.991% * 99.9216% (0.92 10.00 2.51 33.27) = 100.000% kept HA LEU 63 - HD2 HIS 22 18.99 +/- 0.77 0.007% * 0.0569% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 112 - HD2 HIS 22 23.91 +/- 1.26 0.002% * 0.0214% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 57 (3.25, 7.36, 120.68 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 3.13, residual support = 33.3: O T HB3 HIS 22 - HD2 HIS 22 3.46 +/- 0.24 99.994% * 99.8217% (0.45 10.00 3.13 33.27) = 100.000% kept HD3 ARG+ 54 - HD2 HIS 22 19.41 +/- 2.26 0.006% * 0.1783% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 58 (2.79, 7.36, 120.68 ppm): 5 chemical-shift based assignments, quality = 0.857, support = 0.02, residual support = 0.02: QE LYS+ 74 - HD2 HIS 22 8.70 +/- 0.87 65.093% * 29.7119% (0.92 0.02 0.02) = 77.548% kept HB3 ASP- 78 - HD2 HIS 22 10.83 +/- 1.14 17.906% * 19.5221% (0.61 0.02 0.02) = 14.017% kept QB CYS 50 - HD2 HIS 22 13.47 +/- 1.04 5.111% * 28.8658% (0.90 0.02 0.02) = 5.916% kept HB2 PHE 72 - HD2 HIS 22 11.68 +/- 0.44 11.573% * 4.9662% (0.15 0.02 0.02) = 2.304% kept HB3 ASN 69 - HD2 HIS 22 21.58 +/- 0.37 0.317% * 16.9340% (0.53 0.02 0.02) = 0.215% Distance limit 4.62 A violated in 20 structures by 3.46 A, eliminated. Peak unassigned. Peak 59 (1.16, 7.36, 120.68 ppm): 6 chemical-shift based assignments, quality = 0.278, support = 2.11, residual support = 5.24: T QB ALA 20 - HD2 HIS 22 2.90 +/- 0.39 99.988% * 98.9678% (0.28 10.00 2.11 5.24) = 100.000% kept QG2 VAL 107 - HD2 HIS 22 17.14 +/- 0.97 0.003% * 0.3088% (0.87 1.00 0.02 0.02) = 0.000% QG2 THR 94 - HD2 HIS 22 14.48 +/- 0.92 0.008% * 0.0704% (0.20 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HD2 HIS 22 20.66 +/- 0.83 0.001% * 0.3435% (0.97 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HD2 HIS 22 27.26 +/- 1.01 0.000% * 0.2303% (0.65 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HD2 HIS 22 26.18 +/- 1.46 0.000% * 0.0792% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 60 (4.74, 7.36, 120.68 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 0.02, residual support = 0.02: HA PRO 68 - HD2 HIS 22 18.98 +/- 1.74 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 4.57 A violated in 20 structures by 14.41 A, eliminated. Peak unassigned. Peak 61 (4.58, 7.36, 120.68 ppm): 7 chemical-shift based assignments, quality = 0.946, support = 3.03, residual support = 6.65: HA CYS 21 - HD2 HIS 22 3.15 +/- 0.27 99.953% * 97.2588% (0.95 3.03 6.65) = 100.000% kept HA ALA 47 - HD2 HIS 22 12.90 +/- 1.40 0.032% * 0.1889% (0.28 0.02 0.02) = 0.000% HA CYS 50 - HD2 HIS 22 16.78 +/- 1.53 0.007% * 0.6428% (0.95 0.02 0.02) = 0.000% HA TRP 49 - HD2 HIS 22 17.27 +/- 1.28 0.005% * 0.6796% (1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HD2 HIS 22 22.47 +/- 1.20 0.001% * 0.6558% (0.97 0.02 0.02) = 0.000% HA LYS+ 102 - HD2 HIS 22 23.92 +/- 0.89 0.001% * 0.4396% (0.65 0.02 0.02) = 0.000% HA VAL 108 - HD2 HIS 22 19.89 +/- 1.10 0.002% * 0.1345% (0.20 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 62 (4.13, 7.19, 127.61 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 3.23, residual support = 46.8: HA ASN 28 - HD1 TRP 27 2.05 +/- 0.58 99.641% * 96.8996% (1.00 3.23 46.83) = 99.999% kept HA THR 26 - HD1 TRP 27 6.26 +/- 0.29 0.323% * 0.1674% (0.28 0.02 22.01) = 0.001% HA1 GLY 101 - HD1 TRP 27 12.30 +/- 1.83 0.015% * 0.4601% (0.76 0.02 0.02) = 0.000% HA ALA 34 - HD1 TRP 27 11.24 +/- 0.60 0.009% * 0.5558% (0.92 0.02 0.02) = 0.000% HA LYS+ 81 - HD1 TRP 27 15.51 +/- 0.67 0.008% * 0.1192% (0.20 0.02 0.02) = 0.000% HA LEU 115 - HD1 TRP 27 21.92 +/- 0.75 0.001% * 0.5968% (0.99 0.02 0.02) = 0.000% HA ARG+ 54 - HD1 TRP 27 23.31 +/- 1.00 0.001% * 0.4136% (0.69 0.02 0.02) = 0.000% HA GLU- 36 - HD1 TRP 27 14.18 +/- 0.81 0.002% * 0.0815% (0.14 0.02 0.02) = 0.000% HA GLU- 114 - HD1 TRP 27 25.26 +/- 0.85 0.000% * 0.3652% (0.61 0.02 0.02) = 0.000% HA ALA 124 - HD1 TRP 27 29.12 +/- 0.62 0.000% * 0.3409% (0.57 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.02 A, kept. Peak 63 (3.77, 7.19, 127.61 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 4.23, residual support = 22.0: HA VAL 24 - HD1 TRP 27 4.27 +/- 0.31 99.903% * 99.4224% (1.00 4.23 22.00) = 100.000% kept HA LYS+ 38 - HD1 TRP 27 14.62 +/- 0.96 0.074% * 0.3236% (0.69 0.02 0.02) = 0.000% HD2 PRO 68 - HD1 TRP 27 20.71 +/- 1.10 0.009% * 0.1607% (0.34 0.02 0.02) = 0.000% HA ALA 61 - HD1 TRP 27 18.82 +/- 0.77 0.015% * 0.0932% (0.20 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.28 A, kept. Peak 64 (3.58, 7.19, 127.61 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 3.66, residual support = 95.3: O T HB2 TRP 27 - HD1 TRP 27 3.20 +/- 0.14 99.981% * 99.7544% (0.65 10.00 3.66 95.26) = 100.000% kept HA THR 77 - HD1 TRP 27 13.62 +/- 0.84 0.017% * 0.1459% (0.95 1.00 0.02 0.02) = 0.000% HD2 PRO 93 - HD1 TRP 27 20.76 +/- 1.13 0.001% * 0.0998% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 65 (2.98, 7.19, 127.61 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 4.09, residual support = 95.3: O T HB3 TRP 27 - HD1 TRP 27 3.88 +/- 0.07 99.928% * 99.6316% (0.73 10.00 4.09 95.26) = 100.000% kept QE LYS+ 106 - HD1 TRP 27 15.48 +/- 2.09 0.037% * 0.1369% (1.00 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HD1 TRP 27 16.86 +/- 1.11 0.016% * 0.1267% (0.92 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HD1 TRP 27 16.24 +/- 0.66 0.019% * 0.1049% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 66 (1.08, 7.19, 127.61 ppm): 6 chemical-shift based assignments, quality = 0.749, support = 2.57, residual support = 22.0: QG2 VAL 24 - HD1 TRP 27 3.70 +/- 0.42 86.562% * 76.6929% (0.76 1.00 2.61 22.00) = 96.576% kept QG1 VAL 24 - HD1 TRP 27 5.23 +/- 0.68 13.422% * 17.5307% (0.31 1.00 1.48 22.00) = 3.423% kept T QG1 VAL 107 - HD1 TRP 27 16.95 +/- 0.63 0.010% * 4.9686% (0.65 10.00 0.02 0.02) = 0.001% HG LEU 63 - HD1 TRP 27 18.92 +/- 0.74 0.005% * 0.4658% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HD1 TRP 27 26.98 +/- 1.43 0.001% * 0.1710% (0.22 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HD1 TRP 27 27.77 +/- 0.68 0.001% * 0.1710% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 67 (0.60, 7.19, 127.61 ppm): 7 chemical-shift based assignments, quality = 0.504, support = 3.89, residual support = 31.4: QD1 LEU 73 - HD1 TRP 27 4.27 +/- 0.18 88.122% * 61.9618% (0.49 4.01 32.92) = 95.435% kept QD2 LEU 80 - HD1 TRP 27 6.59 +/- 0.32 7.204% * 35.9365% (0.87 1.31 0.65) = 4.525% kept QG1 VAL 83 - HD1 TRP 27 7.31 +/- 0.69 4.368% * 0.5082% (0.80 0.02 0.02) = 0.039% QG2 ILE 89 - HD1 TRP 27 12.19 +/- 1.15 0.200% * 0.1256% (0.20 0.02 0.02) = 0.000% QD1 LEU 104 - HD1 TRP 27 16.02 +/- 0.50 0.033% * 0.6290% (0.99 0.02 0.02) = 0.000% QD1 LEU 63 - HD1 TRP 27 14.27 +/- 0.38 0.065% * 0.3089% (0.49 0.02 0.02) = 0.000% QD2 LEU 115 - HD1 TRP 27 20.13 +/- 0.79 0.008% * 0.5301% (0.84 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 5 structures by 0.45 A, kept. Peak 68 (0.08, 7.19, 127.61 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 1.54, residual support = 15.8: QD2 LEU 31 - HD1 TRP 27 3.44 +/- 0.72 98.684% * 96.7148% (0.73 1.54 15.81) = 99.976% kept QG2 VAL 83 - HD1 TRP 27 8.51 +/- 0.86 1.133% * 1.7320% (1.00 0.02 0.02) = 0.021% QD1 ILE 89 - HD1 TRP 27 11.48 +/- 1.42 0.183% * 1.5533% (0.90 0.02 0.02) = 0.003% Distance limit 4.15 A violated in 0 structures by 0.01 A, kept. Peak 69 (6.73, 6.31, 122.21 ppm): 2 chemical-shift based assignments, quality = 0.278, support = 1.09, residual support = 95.3: O T HZ2 TRP 27 - HH2 TRP 27 2.52 +/- 0.00 99.995% * 99.5468% (0.28 10.00 1.09 95.26) = 100.000% kept HZ PHE 72 - HH2 TRP 27 13.51 +/- 1.02 0.005% * 0.4532% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 70 (6.75, 6.35, 121.95 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 1.82, residual support = 95.3: O HZ2 TRP 27 - HZ3 TRP 27 4.30 +/- 0.00 100.000% *100.0000% (0.92 1.82 95.26) = 100.000% kept Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 71 (7.32, 6.35, 121.95 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 1.21, residual support = 95.3: O HE3 TRP 27 - HZ3 TRP 27 2.49 +/- 0.00 99.899% * 95.7256% (1.00 1.21 95.26) = 99.999% kept HN THR 23 - HZ3 TRP 27 8.61 +/- 0.51 0.062% * 0.9582% (0.61 0.02 2.16) = 0.001% QE PHE 95 - HZ3 TRP 27 9.75 +/- 0.73 0.031% * 1.0220% (0.65 0.02 0.02) = 0.000% HN LYS+ 81 - HZ3 TRP 27 12.97 +/- 1.17 0.006% * 0.3517% (0.22 0.02 0.02) = 0.000% QD PHE 55 - HZ3 TRP 27 18.25 +/- 0.81 0.001% * 1.5485% (0.98 0.02 0.02) = 0.000% HN LEU 67 - HZ3 TRP 27 16.58 +/- 0.68 0.001% * 0.3939% (0.25 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 72 (0.76, 6.31, 122.21 ppm): 9 chemical-shift based assignments, quality = 0.919, support = 1.37, residual support = 8.91: T QG1 VAL 43 - HH2 TRP 27 2.60 +/- 0.46 92.883% * 88.9196% (0.92 10.00 1.38 8.95) = 99.570% kept HG LEU 31 - HH2 TRP 27 6.12 +/- 0.92 3.688% * 5.7366% (0.65 1.00 1.27 15.81) = 0.255% QD2 LEU 73 - HH2 TRP 27 5.95 +/- 1.10 2.945% * 4.9196% (0.49 1.00 1.45 32.92) = 0.175% QG1 VAL 41 - HH2 TRP 27 7.07 +/- 0.90 0.362% * 0.1396% (1.00 1.00 0.02 0.02) = 0.001% QG2 THR 46 - HH2 TRP 27 10.11 +/- 0.93 0.053% * 0.0848% (0.61 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HH2 TRP 27 10.63 +/- 0.65 0.027% * 0.1016% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HH2 TRP 27 10.83 +/- 0.72 0.025% * 0.0389% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HH2 TRP 27 12.17 +/- 0.91 0.012% * 0.0245% (0.18 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HH2 TRP 27 13.96 +/- 0.60 0.006% * 0.0349% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 73 (0.76, 6.35, 121.95 ppm): 9 chemical-shift based assignments, quality = 0.916, support = 2.94, residual support = 9.21: T QG1 VAL 43 - HZ3 TRP 27 3.22 +/- 0.88 74.930% * 91.6272% (0.92 10.00 2.96 8.95) = 98.632% kept QD2 LEU 73 - HZ3 TRP 27 5.09 +/- 0.90 19.852% * 4.0006% (0.49 1.00 1.66 32.92) = 1.141% kept HG LEU 31 - HZ3 TRP 27 6.56 +/- 0.96 3.857% * 4.0712% (0.65 1.00 1.27 15.81) = 0.226% QG1 VAL 41 - HZ3 TRP 27 7.99 +/- 1.02 0.508% * 0.0990% (1.00 1.00 0.02 0.02) = 0.001% QG2 THR 46 - HZ3 TRP 27 8.45 +/- 1.04 0.475% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HZ3 TRP 27 9.17 +/- 0.64 0.183% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HZ3 TRP 27 9.53 +/- 0.83 0.155% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HZ3 TRP 27 13.53 +/- 0.64 0.021% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HZ3 TRP 27 13.53 +/- 0.87 0.019% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 74 (0.58, 6.35, 121.95 ppm): 9 chemical-shift based assignments, quality = 0.895, support = 2.79, residual support = 32.9: T QD1 LEU 73 - HZ3 TRP 27 3.77 +/- 0.22 81.625% * 96.4904% (0.90 10.00 2.80 32.92) = 99.825% kept QD2 LEU 80 - HZ3 TRP 27 6.10 +/- 1.19 6.652% * 1.9988% (0.53 1.00 0.71 0.65) = 0.169% T QD1 LEU 63 - HZ3 TRP 27 10.06 +/- 0.35 0.242% * 0.9649% (0.90 10.00 0.02 0.02) = 0.003% QG2 VAL 41 - HZ3 TRP 27 6.10 +/- 0.95 7.032% * 0.0299% (0.28 1.00 0.02 0.02) = 0.003% QD2 LEU 98 - HZ3 TRP 27 6.80 +/- 0.90 3.043% * 0.0166% (0.15 1.00 0.02 0.02) = 0.001% QD1 LEU 80 - HZ3 TRP 27 8.12 +/- 0.80 1.259% * 0.0166% (0.15 1.00 0.02 0.65) = 0.000% T QD1 LEU 104 - HZ3 TRP 27 13.96 +/- 0.76 0.032% * 0.3321% (0.31 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - HZ3 TRP 27 11.83 +/- 0.62 0.095% * 0.0899% (0.84 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HZ3 TRP 27 15.36 +/- 0.65 0.020% * 0.0609% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 75 (0.08, 6.35, 121.95 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 1.95, residual support = 15.8: T QD2 LEU 31 - HZ3 TRP 27 4.70 +/- 0.55 78.048% * 99.7499% (0.76 10.00 1.95 15.81) = 99.963% kept QG2 VAL 83 - HZ3 TRP 27 6.53 +/- 1.21 17.000% * 0.1338% (1.00 1.00 0.02 0.02) = 0.029% QD1 ILE 89 - HZ3 TRP 27 8.27 +/- 1.52 4.952% * 0.1163% (0.87 1.00 0.02 0.02) = 0.007% Distance limit 4.08 A violated in 17 structures by 0.70 A, eliminated. Peak unassigned. Peak 76 (0.08, 6.31, 122.21 ppm): 3 chemical-shift based assignments, quality = 0.763, support = 1.95, residual support = 15.8: QD2 LEU 31 - HH2 TRP 27 4.53 +/- 0.35 86.166% * 97.5668% (0.76 1.96 15.81) = 99.794% kept QG2 VAL 83 - HH2 TRP 27 6.95 +/- 1.13 9.985% * 1.3016% (1.00 0.02 0.02) = 0.154% QD1 ILE 89 - HH2 TRP 27 8.35 +/- 1.40 3.849% * 1.1316% (0.87 0.02 0.02) = 0.052% Distance limit 4.06 A violated in 8 structures by 0.51 A, eliminated. Peak unassigned. Peak 77 (0.58, 6.31, 122.21 ppm): 8 chemical-shift based assignments, quality = 0.995, support = 2.78, residual support = 32.6: QD1 LEU 73 - HH2 TRP 27 4.48 +/- 0.19 69.327% * 84.1201% (1.00 2.80 32.92) = 98.941% kept QD2 LEU 80 - HH2 TRP 27 7.38 +/- 1.00 4.294% * 13.9404% (0.76 0.61 0.65) = 1.016% kept QG2 VAL 41 - HH2 TRP 27 5.74 +/- 0.81 20.845% * 0.0815% (0.14 0.02 0.02) = 0.029% QG1 VAL 83 - HH2 TRP 27 7.38 +/- 1.02 4.666% * 0.0929% (0.15 0.02 0.02) = 0.007% QD1 LEU 63 - HH2 TRP 27 10.24 +/- 0.28 0.496% * 0.6009% (1.00 0.02 0.02) = 0.005% QD2 LEU 63 - HH2 TRP 27 11.97 +/- 0.65 0.207% * 0.3653% (0.61 0.02 0.02) = 0.001% QD1 LEU 104 - HH2 TRP 27 12.93 +/- 0.76 0.125% * 0.3168% (0.53 0.02 0.02) = 0.001% QD2 LEU 115 - HH2 TRP 27 15.69 +/- 0.68 0.040% * 0.4822% (0.80 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.02 A, kept. Peak 78 (6.31, 6.75, 114.38 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 1.09, residual support = 95.3: O T HH2 TRP 27 - HZ2 TRP 27 2.52 +/- 0.00 100.000% *100.0000% (0.99 10.00 1.09 95.26) = 100.000% kept Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 79 (7.62, 6.75, 114.38 ppm): 5 chemical-shift based assignments, quality = 0.868, support = 0.02, residual support = 44.4: HD21 ASN 28 - HZ2 TRP 27 5.31 +/- 0.13 94.791% * 29.3147% (0.87 0.02 46.83) = 94.860% kept HZ2 TRP 87 - HZ2 TRP 27 9.76 +/- 1.14 3.176% * 33.1258% (0.98 0.02 0.02) = 3.592% kept QE PHE 60 - HZ2 TRP 27 10.42 +/- 0.89 1.915% * 23.2140% (0.69 0.02 0.02) = 1.518% kept HN LEU 63 - HZ2 TRP 27 17.32 +/- 0.55 0.081% * 8.4269% (0.25 0.02 0.02) = 0.023% HN ILE 56 - HZ2 TRP 27 19.88 +/- 0.64 0.036% * 5.9185% (0.18 0.02 0.02) = 0.007% Distance limit 4.46 A violated in 19 structures by 0.80 A, eliminated. Peak unassigned. Peak 80 (10.20, 6.75, 114.38 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 1.2, residual support = 95.3: O HE1 TRP 27 - HZ2 TRP 27 2.85 +/- 0.00 100.000% *100.0000% (0.90 1.20 95.26) = 100.000% kept Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 81 (10.57, 6.75, 114.38 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 0.02, residual support = 0.02: HE1 TRP 87 - HZ2 TRP 27 9.47 +/- 1.01 100.000% *100.0000% (0.92 0.02 0.02) = 100.000% kept Distance limit 4.32 A violated in 20 structures by 5.15 A, eliminated. Peak unassigned. Peak 82 (0.05, 6.75, 114.38 ppm): 2 chemical-shift based assignments, quality = 0.668, support = 2.8, residual support = 12.8: T QD2 LEU 31 - HZ2 TRP 27 3.68 +/- 0.23 56.031% * 49.8671% (0.49 10.00 4.15 15.81) = 55.900% kept T QG2 VAL 43 - HZ2 TRP 27 3.89 +/- 0.52 43.969% * 50.1329% (0.90 10.00 1.09 8.95) = 44.100% kept Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 83 (0.08, 6.86, 131.77 ppm): 3 chemical-shift based assignments, quality = 0.903, support = 1.01, residual support = 3.67: T QD1 ILE 89 - QD PHE 45 3.59 +/- 0.33 67.419% * 88.8568% (0.90 10.00 1.00 3.79) = 94.424% kept QG2 VAL 83 - QD PHE 45 4.27 +/- 0.56 32.157% * 10.9998% (1.00 1.00 1.11 1.78) = 5.575% kept QD2 LEU 31 - QD PHE 45 8.47 +/- 0.54 0.424% * 0.1434% (0.73 1.00 0.02 0.02) = 0.001% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 84 (0.09, 6.68, 130.18 ppm): 3 chemical-shift based assignments, quality = 0.971, support = 2.16, residual support = 3.05: QD1 ILE 89 - QE PHE 45 3.73 +/- 0.56 43.911% * 68.4216% (0.97 2.71 3.79) = 63.397% kept QG2 VAL 83 - QE PHE 45 3.59 +/- 0.71 55.482% * 31.2610% (0.98 1.22 1.78) = 36.598% kept QD2 LEU 31 - QE PHE 45 7.15 +/- 0.62 0.607% * 0.3174% (0.61 0.02 0.02) = 0.004% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 85 (0.44, 6.86, 131.77 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 2.96, residual support = 16.7: T QG1 VAL 75 - QD PHE 45 2.61 +/- 0.51 99.960% * 99.9034% (1.00 10.00 2.96 16.74) = 100.000% kept QD1 LEU 115 - QD PHE 45 10.49 +/- 0.30 0.040% * 0.0966% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 86 (1.00, 6.86, 131.77 ppm): 7 chemical-shift based assignments, quality = 0.991, support = 2.0, residual support = 16.7: T HB VAL 75 - QD PHE 45 3.54 +/- 0.18 98.641% * 99.7392% (0.99 10.00 2.00 16.74) = 99.999% kept HG3 LYS+ 74 - QD PHE 45 8.13 +/- 0.50 0.747% * 0.0378% (0.38 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QD PHE 45 9.80 +/- 0.33 0.233% * 0.0490% (0.49 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - QD PHE 45 10.38 +/- 0.43 0.166% * 0.0651% (0.65 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - QD PHE 45 11.75 +/- 0.32 0.077% * 0.0610% (0.61 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QD PHE 45 11.32 +/- 0.44 0.099% * 0.0343% (0.34 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - QD PHE 45 13.29 +/- 0.34 0.037% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 87 (1.32, 6.86, 131.77 ppm): 9 chemical-shift based assignments, quality = 0.627, support = 2.34, residual support = 8.64: T QG2 THR 77 - QD PHE 45 3.25 +/- 0.10 86.192% * 76.1631% (0.65 10.00 2.25 8.42) = 95.638% kept T HB3 ASP- 44 - QD PHE 45 4.48 +/- 0.11 12.848% * 23.2995% (0.20 10.00 4.41 13.50) = 4.361% kept HB3 LEU 80 - QD PHE 45 7.60 +/- 0.81 0.673% * 0.0442% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD PHE 45 9.32 +/- 0.37 0.160% * 0.1136% (0.97 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD PHE 45 10.63 +/- 0.43 0.075% * 0.0327% (0.28 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD PHE 45 12.81 +/- 0.38 0.023% * 0.0714% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD PHE 45 12.76 +/- 0.58 0.025% * 0.0619% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD PHE 45 17.06 +/- 0.30 0.004% * 0.1021% (0.87 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD PHE 45 19.39 +/- 0.90 0.002% * 0.1114% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 88 (1.20, 6.86, 131.77 ppm): 6 chemical-shift based assignments, quality = 0.794, support = 0.75, residual support = 26.9: QG2 THR 94 - QD PHE 45 3.51 +/- 0.43 96.613% * 67.1270% (0.80 0.75 27.21) = 98.708% kept HG12 ILE 89 - QD PHE 45 6.41 +/- 0.29 3.274% * 25.8744% (0.31 0.75 3.79) = 1.289% kept HB3 LEU 71 - QD PHE 45 13.38 +/- 0.69 0.037% * 2.2157% (0.99 0.02 0.02) = 0.001% HG3 LYS+ 111 - QD PHE 45 12.88 +/- 0.38 0.047% * 0.8390% (0.38 0.02 0.02) = 0.001% HD2 LYS+ 112 - QD PHE 45 15.76 +/- 1.07 0.016% * 2.2355% (1.00 0.02 0.02) = 0.001% HB3 LYS+ 112 - QD PHE 45 16.00 +/- 0.34 0.013% * 1.7084% (0.76 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 89 (0.45, 6.68, 130.18 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 2.31, residual support = 16.7: T QG1 VAL 75 - QE PHE 45 2.92 +/- 0.28 99.973% * 99.9191% (0.90 10.00 2.31 16.74) = 100.000% kept QD1 LEU 115 - QE PHE 45 11.84 +/- 0.34 0.027% * 0.0809% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 90 (1.75, 6.68, 130.18 ppm): 6 chemical-shift based assignments, quality = 0.461, support = 0.283, residual support = 1.42: HB VAL 43 - QE PHE 45 2.83 +/- 0.50 98.855% * 1.6035% (0.38 0.02 0.02) = 62.854% kept HB ILE 89 - QE PHE 45 6.48 +/- 0.19 0.992% * 94.2796% (0.61 0.73 3.79) = 37.098% kept QG1 ILE 56 - QE PHE 45 9.34 +/- 0.41 0.113% * 0.6592% (0.15 0.02 0.02) = 0.029% QD LYS+ 81 - QE PHE 45 12.26 +/- 0.72 0.022% * 1.3187% (0.31 0.02 0.02) = 0.011% HB2 LYS+ 99 - QE PHE 45 14.15 +/- 0.50 0.009% * 1.1879% (0.28 0.02 0.02) = 0.004% HB3 LYS+ 99 - QE PHE 45 14.18 +/- 0.53 0.009% * 0.9512% (0.22 0.02 0.02) = 0.003% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 91 (1.95, 6.68, 130.18 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 2.0, residual support = 9.78: HB3 MET 96 - QE PHE 45 3.30 +/- 0.35 99.891% * 93.6218% (0.45 2.00 9.78) = 99.998% kept HB VAL 18 - QE PHE 45 11.75 +/- 0.95 0.061% * 1.4344% (0.69 0.02 0.02) = 0.001% HB2 LEU 40 - QE PHE 45 13.94 +/- 0.35 0.020% * 1.7443% (0.84 0.02 0.02) = 0.000% HB3 ARG+ 54 - QE PHE 45 15.92 +/- 0.65 0.009% * 1.9277% (0.92 0.02 0.02) = 0.000% HB2 LEU 67 - QE PHE 45 14.60 +/- 0.53 0.016% * 0.8585% (0.41 0.02 0.02) = 0.000% HB3 GLU- 14 - QE PHE 45 19.78 +/- 1.24 0.003% * 0.4133% (0.20 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 92 (2.24, 6.68, 130.18 ppm): 10 chemical-shift based assignments, quality = 0.222, support = 1.97, residual support = 9.78: T HB2 MET 96 - QE PHE 45 3.85 +/- 0.14 98.033% * 89.0774% (0.22 10.00 1.97 9.78) = 99.937% kept HB3 ASP- 76 - QE PHE 45 9.14 +/- 0.28 0.588% * 8.4550% (0.73 1.00 0.57 0.02) = 0.057% T HB3 PHE 72 - QE PHE 45 10.20 +/- 0.77 0.328% * 0.7123% (0.18 10.00 0.02 0.02) = 0.003% HG3 MET 92 - QE PHE 45 10.34 +/- 1.34 0.397% * 0.3925% (0.97 1.00 0.02 0.02) = 0.002% HB2 ASP- 105 - QE PHE 45 11.47 +/- 0.27 0.142% * 0.3754% (0.92 1.00 0.02 0.02) = 0.001% QG GLN 90 - QE PHE 45 9.97 +/- 0.92 0.395% * 0.0905% (0.22 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QE PHE 45 13.70 +/- 0.79 0.057% * 0.3648% (0.90 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - QE PHE 45 14.40 +/- 0.76 0.038% * 0.2140% (0.53 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QE PHE 45 17.16 +/- 0.64 0.013% * 0.2631% (0.65 1.00 0.02 0.02) = 0.000% QG GLU- 14 - QE PHE 45 18.81 +/- 1.49 0.009% * 0.0550% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 93 (6.37, 6.68, 130.18 ppm): 2 chemical-shift based assignments, quality = 0.526, support = 1.0, residual support = 77.4: O T HZ PHE 45 - QE PHE 45 2.18 +/- 0.00 97.171% * 99.7396% (0.53 10.00 1.00 77.36) = 99.992% kept HZ3 TRP 27 - QE PHE 45 4.31 +/- 0.91 2.829% * 0.2604% (0.69 1.00 0.02 0.02) = 0.008% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 94 (6.84, 6.68, 130.18 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 3.22, residual support = 77.4: O QD PHE 45 - QE PHE 45 2.23 +/- 0.00 99.998% * 98.1526% (0.65 3.22 77.36) = 100.000% kept HD2 HIS 122 - QE PHE 45 13.59 +/- 0.63 0.002% * 0.8444% (0.90 0.02 0.02) = 0.000% HE22 GLN 116 - QE PHE 45 19.87 +/- 0.76 0.000% * 0.8167% (0.87 0.02 0.02) = 0.000% HE22 GLN 17 - QE PHE 45 19.23 +/- 0.69 0.000% * 0.1863% (0.20 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 95 (1.94, 6.86, 131.77 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 2.0, residual support = 9.78: HB3 MET 96 - QD PHE 45 4.82 +/- 0.26 98.721% * 96.5080% (0.80 2.00 9.78) = 99.993% kept HB VAL 18 - QD PHE 45 11.07 +/- 0.90 0.801% * 0.4111% (0.34 0.02 0.02) = 0.003% HB3 ARG+ 54 - QD PHE 45 13.75 +/- 0.65 0.199% * 0.7310% (0.61 0.02 0.02) = 0.002% HB2 LEU 40 - QD PHE 45 14.92 +/- 0.30 0.116% * 1.2052% (1.00 0.02 0.02) = 0.001% HB2 LEU 67 - QD PHE 45 14.62 +/- 0.59 0.136% * 0.1860% (0.15 0.02 0.02) = 0.000% HB3 GLU- 14 - QD PHE 45 19.91 +/- 1.27 0.022% * 0.5867% (0.49 0.02 0.02) = 0.000% HG3 MET 11 - QD PHE 45 27.65 +/- 2.28 0.003% * 0.3720% (0.31 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 1 structures by 0.28 A, kept. Peak 96 (2.22, 6.86, 131.77 ppm): 9 chemical-shift based assignments, quality = 0.871, support = 1.94, residual support = 9.16: HB2 MET 96 - QD PHE 45 5.47 +/- 0.10 80.945% * 63.6477% (0.87 2.00 9.78) = 93.623% kept HB3 ASP- 76 - QD PHE 45 7.74 +/- 0.24 10.289% * 33.8697% (0.92 1.00 0.02) = 6.333% kept HG3 MET 92 - QD PHE 45 8.71 +/- 1.13 6.884% * 0.2503% (0.34 0.02 0.02) = 0.031% HB2 ASP- 105 - QD PHE 45 11.71 +/- 0.20 0.846% * 0.5328% (0.73 0.02 0.02) = 0.008% HB VAL 70 - QD PHE 45 14.26 +/- 0.35 0.261% * 0.3290% (0.45 0.02 0.02) = 0.002% QG GLN 17 - QD PHE 45 14.54 +/- 0.54 0.237% * 0.2754% (0.38 0.02 0.02) = 0.001% HB2 GLU- 25 - QD PHE 45 14.37 +/- 0.87 0.273% * 0.2040% (0.28 0.02 0.02) = 0.001% HB2 GLU- 29 - QD PHE 45 14.82 +/- 0.66 0.214% * 0.1830% (0.25 0.02 0.02) = 0.001% HG2 GLU- 100 - QD PHE 45 18.63 +/- 0.60 0.053% * 0.7081% (0.97 0.02 0.02) = 0.001% Distance limit 4.81 A violated in 5 structures by 0.55 A, kept. Peak 97 (2.43, 6.86, 131.77 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 4.62, residual support = 77.4: O T HB3 PHE 45 - QD PHE 45 2.28 +/- 0.00 99.931% * 99.5701% (0.80 10.00 4.62 77.36) = 100.000% kept HB VAL 107 - QD PHE 45 8.19 +/- 0.20 0.047% * 0.0467% (0.38 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - QD PHE 45 9.80 +/- 0.51 0.017% * 0.1079% (0.87 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - QD PHE 45 12.69 +/- 0.70 0.004% * 0.0996% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - QD PHE 45 14.13 +/- 0.66 0.002% * 0.0557% (0.45 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - QD PHE 45 16.55 +/- 0.66 0.001% * 0.1200% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 98 (3.06, 6.86, 131.77 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 3.92, residual support = 77.4: O T HB2 PHE 45 - QD PHE 45 2.68 +/- 0.02 99.890% * 99.8423% (0.97 10.00 3.92 77.36) = 100.000% kept HB2 CYS 21 - QD PHE 45 8.72 +/- 0.89 0.103% * 0.0544% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - QD PHE 45 13.17 +/- 0.51 0.007% * 0.1032% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 99 (3.95, 6.86, 131.77 ppm): 12 chemical-shift based assignments, quality = 0.687, support = 2.96, residual support = 27.2: HB THR 94 - QD PHE 45 3.86 +/- 0.19 98.687% * 93.8952% (0.69 2.96 27.21) = 99.993% kept QB SER 48 - QD PHE 45 9.99 +/- 0.48 0.359% * 0.7403% (0.80 0.02 0.02) = 0.003% QB SER 85 - QD PHE 45 10.65 +/- 0.27 0.234% * 0.8745% (0.95 0.02 0.02) = 0.002% HD2 PRO 52 - QD PHE 45 10.84 +/- 0.67 0.216% * 0.2853% (0.31 0.02 0.02) = 0.001% HA ALA 88 - QD PHE 45 10.02 +/- 0.27 0.344% * 0.1426% (0.15 0.02 0.02) = 0.001% HA2 GLY 51 - QD PHE 45 13.64 +/- 0.35 0.052% * 0.4864% (0.53 0.02 0.02) = 0.000% HA LYS+ 65 - QD PHE 45 16.46 +/- 0.51 0.017% * 0.8291% (0.90 0.02 0.02) = 0.000% QB SER 117 - QD PHE 45 14.28 +/- 0.40 0.040% * 0.2570% (0.28 0.02 0.02) = 0.000% HA2 GLY 16 - QD PHE 45 17.96 +/- 0.53 0.010% * 0.8745% (0.95 0.02 0.02) = 0.000% HA ALA 120 - QD PHE 45 18.22 +/- 0.35 0.009% * 0.8922% (0.97 0.02 0.02) = 0.000% HA LYS+ 121 - QD PHE 45 17.67 +/- 0.28 0.011% * 0.5607% (0.61 0.02 0.02) = 0.000% HA GLN 32 - QD PHE 45 16.31 +/- 0.66 0.020% * 0.1619% (0.18 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 100 (4.31, 6.86, 131.77 ppm): 10 chemical-shift based assignments, quality = 0.341, support = 3.81, residual support = 13.5: HA ASP- 44 - QD PHE 45 2.49 +/- 0.05 99.150% * 92.7725% (0.34 3.81 13.50) = 99.996% kept HB THR 77 - QD PHE 45 5.62 +/- 0.17 0.788% * 0.3970% (0.28 0.02 8.42) = 0.003% HA ASP- 86 - QD PHE 45 11.43 +/- 0.30 0.011% * 1.3995% (0.98 0.02 0.02) = 0.000% HA TRP 87 - QD PHE 45 9.84 +/- 0.32 0.027% * 0.2203% (0.15 0.02 0.02) = 0.000% HA SER 85 - QD PHE 45 11.02 +/- 0.17 0.013% * 0.3970% (0.28 0.02 0.02) = 0.000% HA LEU 104 - QD PHE 45 14.75 +/- 0.25 0.002% * 1.1926% (0.84 0.02 0.02) = 0.000% HA ILE 103 - QD PHE 45 11.92 +/- 0.33 0.008% * 0.2826% (0.20 0.02 0.02) = 0.000% HA GLU- 14 - QD PHE 45 20.86 +/- 0.84 0.000% * 1.4246% (1.00 0.02 0.02) = 0.000% HA ALA 12 - QD PHE 45 25.30 +/- 1.50 0.000% * 1.3779% (0.97 0.02 0.02) = 0.000% HA MET 11 - QD PHE 45 27.18 +/- 1.96 0.000% * 0.5359% (0.38 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 101 (4.88, 6.86, 131.77 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 4.62, residual support = 77.4: HA PHE 45 - QD PHE 45 3.16 +/- 0.07 99.491% * 96.5642% (0.25 4.62 77.36) = 99.997% kept HA MET 92 - QD PHE 45 7.81 +/- 0.34 0.453% * 0.4179% (0.25 0.02 0.02) = 0.002% HA VAL 41 - QD PHE 45 11.15 +/- 0.20 0.052% * 1.3420% (0.80 0.02 0.02) = 0.001% HA HIS 122 - QD PHE 45 16.88 +/- 0.56 0.004% * 1.6759% (1.00 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 102 (8.76, 6.86, 131.77 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 4.93, residual support = 76.7: HN PHE 45 - QD PHE 45 1.99 +/- 0.10 98.567% * 56.0065% (0.45 4.94 77.36) = 98.898% kept HN ASP- 44 - QD PHE 45 4.12 +/- 0.18 1.417% * 43.4000% (0.45 3.83 13.50) = 1.101% kept HN ALA 110 - QD PHE 45 8.69 +/- 0.35 0.014% * 0.3474% (0.69 0.02 0.02) = 0.000% HN GLU- 25 - QD PHE 45 12.13 +/- 0.71 0.002% * 0.2461% (0.49 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 103 (6.68, 6.38, 129.17 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 1.0, residual support = 77.4: O QE PHE 45 - HZ PHE 45 2.18 +/- 0.00 99.994% * 97.6566% (0.98 1.00 77.36) = 100.000% kept QD PHE 72 - HZ PHE 45 11.30 +/- 0.47 0.005% * 1.7284% (0.87 0.02 0.02) = 0.000% HD22 ASN 69 - HZ PHE 45 20.72 +/- 1.21 0.000% * 0.6150% (0.31 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 104 (6.61, 7.35, 128.88 ppm): 3 chemical-shift based assignments, quality = 0.464, support = 4.38, residual support = 65.8: HN TRP 49 - HD1 TRP 49 2.85 +/- 0.49 91.918% * 33.6449% (0.38 4.54 76.75) = 85.279% kept HN CYS 50 - HD1 TRP 49 4.92 +/- 0.82 8.075% * 66.1157% (0.98 3.42 2.34) = 14.721% kept HN VAL 83 - HD1 TRP 49 14.74 +/- 1.45 0.007% * 0.2394% (0.61 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.01 A, kept. Peak 105 (11.09, 7.35, 128.88 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 1.91, residual support = 76.7: O HE1 TRP 49 - HD1 TRP 49 2.64 +/- 0.00 100.000% *100.0000% (0.84 1.91 76.75) = 100.000% kept Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 107 (7.16, 7.49, 115.54 ppm): 3 chemical-shift based assignments, quality = 0.411, support = 1.0, residual support = 76.7: O HH2 TRP 49 - HZ2 TRP 49 2.52 +/- 0.00 99.999% * 98.0741% (0.41 1.00 76.75) = 100.000% kept QD PHE 97 - HZ2 TRP 49 19.35 +/- 0.90 0.001% * 0.7362% (0.15 0.02 0.02) = 0.000% HE21 GLN 30 - HZ2 TRP 49 22.67 +/- 1.54 0.000% * 1.1897% (0.25 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 108 (11.08, 7.49, 115.54 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 1.0, residual support = 76.7: O HE1 TRP 49 - HZ2 TRP 49 2.85 +/- 0.00 100.000% *100.0000% (0.53 1.00 76.75) = 100.000% kept Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 109 (7.49, 7.18, 125.21 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 1.0, residual support = 76.7: O HZ2 TRP 49 - HH2 TRP 49 2.52 +/- 0.00 100.000% * 98.7227% (1.00 1.00 76.75) = 100.000% kept HN LYS+ 121 - HH2 TRP 49 26.09 +/- 0.84 0.000% * 1.2773% (0.65 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 110 (0.08, 6.38, 129.17 ppm): 3 chemical-shift based assignments, quality = 0.925, support = 1.33, residual support = 2.62: QG2 VAL 83 - HZ PHE 45 5.30 +/- 0.66 54.402% * 49.1010% (0.99 1.22 1.78) = 57.826% kept QD1 ILE 89 - HZ PHE 45 5.65 +/- 0.50 38.681% * 50.2483% (0.84 1.48 3.79) = 42.076% kept QD2 LEU 31 - HZ PHE 45 7.46 +/- 0.70 6.917% * 0.6508% (0.80 0.02 0.02) = 0.097% Distance limit 4.46 A violated in 0 structures by 0.25 A, kept. Peak 111 (3.70, 7.35, 128.88 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 3.56, residual support = 76.7: O T HB2 TRP 49 - HD1 TRP 49 3.77 +/- 0.27 99.767% * 99.5547% (0.65 10.00 3.56 76.75) = 100.000% kept HA ALA 84 - HD1 TRP 49 11.57 +/- 1.14 0.155% * 0.0690% (0.45 1.00 0.02 0.02) = 0.000% HA VAL 75 - HD1 TRP 49 13.96 +/- 0.92 0.045% * 0.0871% (0.57 1.00 0.02 0.02) = 0.000% HD3 PRO 58 - HD1 TRP 49 16.52 +/- 1.58 0.016% * 0.0475% (0.31 1.00 0.02 0.02) = 0.000% HA2 GLY 109 - HD1 TRP 49 16.91 +/- 1.34 0.014% * 0.0428% (0.28 1.00 0.02 0.02) = 0.000% HA ILE 119 - HD1 TRP 49 25.31 +/- 1.22 0.001% * 0.1117% (0.73 1.00 0.02 0.02) = 0.000% HA THR 118 - HD1 TRP 49 26.26 +/- 1.17 0.001% * 0.0871% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 112 (3.15, 7.35, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 3.56, residual support = 76.7: O T HB3 TRP 49 - HD1 TRP 49 2.89 +/- 0.34 99.997% * 99.9191% (0.90 10.00 3.56 76.75) = 100.000% kept HB3 PHE 59 - HD1 TRP 49 19.18 +/- 1.38 0.003% * 0.0809% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.02 A, kept. Peak 113 (0.38, 7.35, 128.88 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 2.62, residual support = 15.4: QB ALA 47 - HD1 TRP 49 4.10 +/- 0.64 99.952% * 98.6020% (0.84 2.62 15.39) = 100.000% kept QG1 VAL 42 - HD1 TRP 49 17.72 +/- 0.84 0.018% * 0.6550% (0.73 0.02 0.02) = 0.000% QB ALA 64 - HD1 TRP 49 18.64 +/- 1.07 0.014% * 0.4044% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 112 - HD1 TRP 49 18.64 +/- 1.57 0.016% * 0.3385% (0.38 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.08 A, kept. Peak 118 (1.84, 7.49, 115.54 ppm): 13 chemical-shift based assignments, quality = 0.448, support = 0.749, residual support = 1.46: HB3 GLN 90 - HZ2 TRP 49 3.02 +/- 0.82 96.907% * 52.9462% (0.45 1.00 0.75 1.46) = 99.839% kept HB3 PRO 52 - HZ2 TRP 49 10.13 +/- 2.22 2.939% * 2.7317% (0.87 1.00 0.02 0.02) = 0.156% HG2 ARG+ 54 - HZ2 TRP 49 13.02 +/- 1.66 0.078% * 2.1632% (0.69 1.00 0.02 0.02) = 0.003% QB LYS+ 81 - HZ2 TRP 49 11.79 +/- 1.56 0.064% * 1.1819% (0.38 1.00 0.02 0.02) = 0.001% T HG LEU 123 - HZ2 TRP 49 29.22 +/- 1.16 0.000% * 27.3173% (0.87 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HZ2 TRP 49 17.04 +/- 0.74 0.007% * 1.0742% (0.34 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HZ2 TRP 49 23.69 +/- 1.04 0.001% * 1.9101% (0.61 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HZ2 TRP 49 24.31 +/- 0.84 0.001% * 2.0373% (0.65 1.00 0.02 0.02) = 0.000% HB ILE 103 - HZ2 TRP 49 25.03 +/- 0.95 0.001% * 2.2868% (0.73 1.00 0.02 0.02) = 0.000% HB VAL 41 - HZ2 TRP 49 24.40 +/- 1.50 0.001% * 1.4119% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HZ2 TRP 49 26.46 +/- 1.16 0.000% * 1.6569% (0.53 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HZ2 TRP 49 24.51 +/- 0.71 0.001% * 0.8756% (0.28 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HZ2 TRP 49 32.47 +/- 0.78 0.000% * 2.4067% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.04 A, kept. Peak 119 (0.38, 7.49, 115.54 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 2.15, residual support = 15.4: QB ALA 47 - HZ2 TRP 49 4.05 +/- 0.48 99.950% * 98.1107% (0.69 2.15 15.39) = 100.000% kept QG1 VAL 42 - HZ2 TRP 49 17.01 +/- 0.73 0.021% * 0.7522% (0.57 0.02 0.02) = 0.000% QB ALA 64 - HZ2 TRP 49 19.26 +/- 0.60 0.010% * 0.8058% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 112 - HZ2 TRP 49 17.96 +/- 1.18 0.019% * 0.3313% (0.25 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.12 A, kept. Peak 120 (2.30, 7.18, 125.21 ppm): 10 chemical-shift based assignments, quality = 0.753, support = 0.0199, residual support = 0.0199: HG2 MET 92 - HH2 TRP 49 5.50 +/- 0.64 59.108% * 17.1211% (0.87 0.02 0.02) = 78.501% kept HG2 PRO 52 - HH2 TRP 49 6.48 +/- 1.79 40.526% * 6.7327% (0.34 0.02 0.02) = 21.165% kept HB2 GLU- 79 - HH2 TRP 49 14.15 +/- 1.13 0.187% * 14.3325% (0.73 0.02 0.02) = 0.208% QG GLU- 114 - HH2 TRP 49 15.79 +/- 0.95 0.081% * 15.8047% (0.80 0.02 0.02) = 0.099% HB2 ASP- 44 - HH2 TRP 49 15.89 +/- 1.30 0.088% * 3.4567% (0.18 0.02 0.02) = 0.024% HG3 GLU- 25 - HH2 TRP 49 26.31 +/- 1.79 0.004% * 3.9061% (0.20 0.02 0.02) = 0.001% QG GLU- 15 - HH2 TRP 49 27.95 +/- 1.48 0.003% * 4.9216% (0.25 0.02 0.02) = 0.001% HG3 GLU- 36 - HH2 TRP 49 35.64 +/- 1.44 0.001% * 17.1211% (0.87 0.02 0.02) = 0.001% QB MET 11 - HH2 TRP 49 36.82 +/- 1.97 0.001% * 13.5580% (0.69 0.02 0.02) = 0.001% QG GLU- 14 - HH2 TRP 49 29.30 +/- 1.80 0.002% * 3.0454% (0.15 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.26 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 121 (1.84, 7.18, 125.21 ppm): 13 chemical-shift based assignments, quality = 0.468, support = 0.738, residual support = 1.4: HB3 GLN 90 - HH2 TRP 49 4.02 +/- 0.90 95.928% * 38.0054% (0.45 0.75 1.46) = 95.320% kept HB3 PRO 52 - HH2 TRP 49 8.75 +/- 1.82 3.734% * 47.8275% (0.87 0.49 0.02) = 4.669% kept HG2 ARG+ 54 - HH2 TRP 49 12.63 +/- 1.48 0.184% * 1.5528% (0.69 0.02 0.02) = 0.007% QB LYS+ 81 - HH2 TRP 49 13.55 +/- 1.25 0.096% * 0.8484% (0.38 0.02 0.02) = 0.002% QB LYS+ 106 - HH2 TRP 49 16.36 +/- 1.02 0.038% * 0.7711% (0.34 0.02 0.02) = 0.001% HB3 ASP- 105 - HH2 TRP 49 23.54 +/- 1.04 0.004% * 1.4624% (0.65 0.02 0.02) = 0.000% HG12 ILE 103 - HH2 TRP 49 23.41 +/- 1.26 0.004% * 1.3711% (0.61 0.02 0.02) = 0.000% HB ILE 103 - HH2 TRP 49 24.59 +/- 1.22 0.003% * 1.6415% (0.73 0.02 0.02) = 0.000% HB VAL 41 - HH2 TRP 49 24.63 +/- 1.68 0.003% * 1.0135% (0.45 0.02 0.02) = 0.000% HG LEU 123 - HH2 TRP 49 28.45 +/- 1.06 0.001% * 1.9609% (0.87 0.02 0.02) = 0.000% QB LYS+ 66 - HH2 TRP 49 24.10 +/- 0.65 0.003% * 0.6285% (0.28 0.02 0.02) = 0.000% QB LYS+ 33 - HH2 TRP 49 27.07 +/- 1.08 0.002% * 1.1893% (0.53 0.02 0.02) = 0.000% HG3 PRO 68 - HH2 TRP 49 32.36 +/- 0.81 0.001% * 1.7276% (0.76 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.13 A, kept. Peak 122 (3.36, 7.32, 132.31 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 2.23, residual support = 19.1: O QB PHE 55 - QD PHE 55 2.14 +/- 0.00 99.744% * 93.9828% (0.25 2.23 19.15) = 99.995% kept HD2 ARG+ 54 - QD PHE 55 6.45 +/- 0.78 0.185% * 2.0476% (0.61 0.02 2.43) = 0.004% HB3 CYS 53 - QD PHE 55 8.08 +/- 0.71 0.043% * 1.7761% (0.53 0.02 0.02) = 0.001% HD3 PRO 93 - QD PHE 55 8.91 +/- 1.11 0.028% * 1.1515% (0.34 0.02 0.02) = 0.000% HD3 PRO 68 - QD PHE 55 19.04 +/- 0.61 0.000% * 1.0420% (0.31 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 123 (4.46, 7.32, 132.31 ppm): 6 chemical-shift based assignments, quality = 0.844, support = 1.74, residual support = 18.1: HA PHE 55 - QD PHE 55 3.17 +/- 0.19 94.769% * 48.1440% (0.84 1.75 19.15) = 94.630% kept HA ALA 110 - QD PHE 55 5.72 +/- 0.68 5.107% * 50.6859% (1.00 1.54 0.31) = 5.369% kept HA VAL 107 - QD PHE 55 10.66 +/- 0.66 0.077% * 0.2245% (0.34 0.02 0.02) = 0.000% HA ALA 91 - QD PHE 55 13.31 +/- 1.93 0.034% * 0.1465% (0.22 0.02 0.02) = 0.000% HA GLN 90 - QD PHE 55 16.07 +/- 0.89 0.007% * 0.6350% (0.97 0.02 0.02) = 0.000% HA VAL 42 - QD PHE 55 16.39 +/- 0.61 0.006% * 0.1641% (0.25 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 124 (1.43, 7.32, 132.31 ppm): 14 chemical-shift based assignments, quality = 0.693, support = 0.69, residual support = 0.529: QB ALA 110 - QD PHE 55 4.31 +/- 0.56 82.124% * 29.3023% (0.80 1.00 0.44 0.31) = 78.266% kept HB3 LEU 115 - QD PHE 55 5.98 +/- 0.79 16.077% * 41.2475% (0.31 1.00 1.61 1.31) = 21.567% kept T QG LYS+ 66 - QD PHE 55 12.44 +/- 0.78 0.166% * 15.7479% (0.95 10.00 0.02 0.02) = 0.085% QB ALA 61 - QD PHE 55 8.68 +/- 0.27 1.450% * 1.6066% (0.97 1.00 0.02 0.02) = 0.076% T HG LEU 67 - QD PHE 55 18.00 +/- 1.41 0.019% * 3.7063% (0.22 10.00 0.02 0.02) = 0.002% HB3 LEU 67 - QD PHE 55 17.75 +/- 0.93 0.019% * 1.6648% (1.00 1.00 0.02 0.02) = 0.001% HD3 LYS+ 121 - QD PHE 55 15.02 +/- 0.49 0.053% * 0.3295% (0.20 1.00 0.02 0.02) = 0.001% HG LEU 73 - QD PHE 55 19.08 +/- 0.85 0.012% * 1.3330% (0.80 1.00 0.02 0.02) = 0.001% HB3 LYS+ 74 - QD PHE 55 15.63 +/- 0.84 0.042% * 0.2916% (0.18 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD PHE 55 20.73 +/- 0.88 0.008% * 1.2089% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD PHE 55 21.57 +/- 1.53 0.006% * 1.3905% (0.84 1.00 0.02 0.02) = 0.000% HG LEU 40 - QD PHE 55 19.03 +/- 0.64 0.012% * 0.5138% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD PHE 55 19.73 +/- 1.16 0.010% * 0.5138% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD PHE 55 25.23 +/- 1.64 0.002% * 1.1435% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 3 structures by 0.29 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 125 (0.58, 7.32, 132.31 ppm): 7 chemical-shift based assignments, quality = 0.857, support = 0.0197, residual support = 1.26: QD2 LEU 115 - QD PHE 55 4.80 +/- 0.32 96.478% * 6.9139% (0.87 1.00 0.02 1.31) = 96.482% kept QD1 LEU 63 - QD PHE 55 9.63 +/- 0.78 1.753% * 7.9528% (1.00 1.00 0.02 0.02) = 2.017% kept QD2 LEU 63 - QD PHE 55 9.97 +/- 1.17 1.581% * 4.1935% (0.53 1.00 0.02 0.02) = 0.959% T QD2 LEU 80 - QD PHE 55 17.53 +/- 0.70 0.045% * 66.5753% (0.84 10.00 0.02 0.02) = 0.433% QD1 LEU 73 - QD PHE 55 16.90 +/- 0.81 0.056% * 7.9528% (1.00 1.00 0.02 0.02) = 0.064% QD1 LEU 104 - QD PHE 55 17.08 +/- 0.52 0.051% * 4.8344% (0.61 1.00 0.02 0.02) = 0.035% QG1 VAL 83 - QD PHE 55 18.40 +/- 0.96 0.036% * 1.5774% (0.20 1.00 0.02 0.02) = 0.008% Distance limit 4.22 A violated in 12 structures by 0.58 A, eliminated. Peak unassigned. Peak 126 (3.16, 7.33, 131.79 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 0.02, residual support = 0.02: HB3 PHE 59 - QE PHE 95 3.36 +/- 0.65 99.966% * 72.5341% (0.99 0.02 0.02) = 99.987% kept HB3 TRP 49 - QE PHE 95 14.36 +/- 0.64 0.034% * 27.4659% (0.38 0.02 0.02) = 0.013% Distance limit 4.16 A violated in 1 structures by 0.07 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 128 (2.43, 7.33, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.309, support = 2.6, residual support = 41.2: HB VAL 107 - QE PHE 95 4.26 +/- 0.30 80.763% * 37.1887% (0.28 1.00 2.86 45.55) = 90.465% kept T HB3 ASP- 62 - QE PHE 95 7.44 +/- 0.81 4.712% * 46.7957% (0.57 10.00 0.18 0.02) = 6.641% kept T QE LYS+ 112 - QE PHE 95 6.37 +/- 0.62 8.349% * 6.4275% (0.69 10.00 0.02 0.02) = 1.616% kept HB3 PHE 45 - QE PHE 95 6.90 +/- 0.84 5.574% * 7.5841% (0.69 1.00 0.24 1.89) = 1.273% kept HG3 MET 96 - QE PHE 95 9.81 +/- 0.32 0.580% * 0.1852% (0.20 1.00 0.02 11.99) = 0.003% HB3 ASP- 86 - QE PHE 95 17.71 +/- 0.56 0.016% * 0.8851% (0.95 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - QE PHE 95 20.62 +/- 0.75 0.007% * 0.9336% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.01 A, kept. Peak 129 (1.70, 7.33, 131.79 ppm): 10 chemical-shift based assignments, quality = 0.526, support = 0.675, residual support = 0.978: QG1 ILE 56 - QE PHE 95 1.84 +/- 0.25 99.802% * 75.2746% (0.53 0.67 0.98) = 99.995% kept HG3 PRO 93 - QE PHE 95 6.49 +/- 0.92 0.148% * 1.5921% (0.38 0.02 0.02) = 0.003% HB3 MET 92 - QE PHE 95 8.49 +/- 1.00 0.025% * 3.3967% (0.80 0.02 0.02) = 0.001% QD LYS+ 106 - QE PHE 95 9.52 +/- 0.47 0.008% * 4.2326% (1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE PHE 95 9.60 +/- 0.41 0.008% * 3.9159% (0.92 0.02 0.02) = 0.000% HD2 LYS+ 111 - QE PHE 95 9.99 +/- 0.87 0.006% * 2.9139% (0.69 0.02 0.02) = 0.000% QD LYS+ 99 - QE PHE 95 14.22 +/- 0.64 0.001% * 4.2420% (1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE PHE 95 13.35 +/- 0.62 0.001% * 1.7439% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 99 - QE PHE 95 14.74 +/- 0.97 0.001% * 1.7439% (0.41 0.02 0.02) = 0.000% QD LYS+ 102 - QE PHE 95 16.63 +/- 0.90 0.000% * 0.9444% (0.22 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 130 (1.17, 7.33, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 2.61, residual support = 45.5: QG2 VAL 107 - QE PHE 95 2.98 +/- 0.41 97.765% * 96.0348% (0.69 1.00 2.61 45.55) = 99.990% kept QG2 THR 94 - QE PHE 95 5.99 +/- 0.27 1.919% * 0.3650% (0.34 1.00 0.02 14.20) = 0.007% T QB ALA 20 - QE PHE 95 10.06 +/- 0.61 0.095% * 1.6511% (0.15 10.00 0.02 0.02) = 0.002% HB3 LYS+ 112 - QE PHE 95 8.97 +/- 0.40 0.155% * 0.4016% (0.38 1.00 0.02 0.02) = 0.001% HG13 ILE 103 - QE PHE 95 11.85 +/- 0.36 0.036% * 1.0677% (1.00 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QE PHE 95 12.76 +/- 0.68 0.029% * 0.4798% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 131 (0.58, 7.33, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.913, support = 1.14, residual support = 2.95: QD1 LEU 63 - QE PHE 95 4.18 +/- 0.79 50.581% * 34.5574% (1.00 1.00 0.95 2.64) = 53.050% kept QD2 LEU 115 - QE PHE 95 4.73 +/- 0.60 27.927% * 47.3538% (0.87 1.00 1.50 3.42) = 40.136% kept QD2 LEU 63 - QE PHE 95 5.37 +/- 1.10 20.887% * 10.6973% (0.53 1.00 0.56 2.64) = 6.781% kept T QD2 LEU 80 - QE PHE 95 11.49 +/- 0.66 0.132% * 6.0798% (0.84 10.00 0.02 0.02) = 0.024% QD1 LEU 73 - QE PHE 95 9.81 +/- 0.69 0.308% * 0.7263% (1.00 1.00 0.02 0.02) = 0.007% QD1 LEU 104 - QE PHE 95 11.91 +/- 0.63 0.088% * 0.4415% (0.61 1.00 0.02 0.02) = 0.001% QG1 VAL 83 - QE PHE 95 12.49 +/- 0.57 0.077% * 0.1440% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.02 A, kept. Peak 132 (0.41, 7.33, 131.79 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 1.38, residual support = 3.42: T QD1 LEU 115 - QE PHE 95 3.98 +/- 0.41 94.196% * 97.8463% (0.34 10.00 1.38 3.42) = 99.919% kept QB ALA 64 - QE PHE 95 7.41 +/- 0.73 3.528% * 2.0717% (0.57 1.00 0.18 0.02) = 0.079% QG1 VAL 75 - QE PHE 95 7.77 +/- 0.77 2.277% * 0.0820% (0.20 1.00 0.02 0.02) = 0.002% Distance limit 4.19 A violated in 1 structures by 0.07 A, kept. Peak 133 (7.62, 7.29, 132.36 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 1.11, residual support = 70.5: O QE PHE 60 - QD PHE 60 2.23 +/- 0.00 99.377% * 96.2964% (0.84 1.11 70.53) = 99.998% kept HN LEU 63 - QD PHE 60 5.22 +/- 0.18 0.621% * 0.3215% (0.15 0.02 10.74) = 0.002% HD21 ASN 28 - QD PHE 60 15.34 +/- 0.59 0.001% * 1.5132% (0.73 0.02 0.02) = 0.000% HZ2 TRP 87 - QD PHE 60 17.42 +/- 0.51 0.000% * 1.8689% (0.90 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 134 (2.96, 7.29, 132.36 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 3.74, residual support = 70.5: O T HB3 PHE 60 - QD PHE 60 2.41 +/- 0.13 99.860% * 99.7227% (0.73 10.00 3.74 70.53) = 100.000% kept QE LYS+ 65 - QD PHE 60 8.51 +/- 0.95 0.076% * 0.0241% (0.18 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - QD PHE 60 10.77 +/- 1.63 0.019% * 0.0723% (0.53 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - QD PHE 60 9.52 +/- 0.94 0.032% * 0.0212% (0.15 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD PHE 60 11.25 +/- 0.52 0.011% * 0.0186% (0.14 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD PHE 60 17.40 +/- 1.31 0.001% * 0.0943% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QD PHE 60 17.90 +/- 0.44 0.001% * 0.0468% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 138 (0.79, 7.29, 132.36 ppm): 5 chemical-shift based assignments, quality = 0.904, support = 0.0199, residual support = 1.56: QD1 ILE 56 - QD PHE 60 5.86 +/- 1.08 55.570% * 20.0170% (0.99 1.00 0.02 2.16) = 58.897% kept QD2 LEU 73 - QD PHE 60 6.16 +/- 1.09 42.278% * 16.8689% (0.84 1.00 0.02 0.75) = 37.761% kept T QG1 VAL 41 - QD PHE 60 9.78 +/- 0.47 1.547% * 35.3689% (0.18 10.00 0.02 0.02) = 2.898% kept HG LEU 31 - QD PHE 60 12.85 +/- 0.74 0.302% * 13.8726% (0.69 1.00 0.02 0.02) = 0.222% HG3 LYS+ 121 - QD PHE 60 13.02 +/- 1.04 0.302% * 13.8726% (0.69 1.00 0.02 0.02) = 0.222% Distance limit 3.79 A violated in 20 structures by 1.05 A, eliminated. Peak unassigned. Peak 139 (0.40, 7.29, 132.36 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 1.51, residual support = 2.0: QB ALA 64 - QD PHE 60 3.98 +/- 0.35 100.000% *100.0000% (0.95 1.51 2.00) = 100.000% kept Distance limit 3.72 A violated in 1 structures by 0.33 A, kept. Peak 140 (8.40, 7.13, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.09, residual support = 62.6: HN PHE 97 - QD PHE 97 2.97 +/- 0.61 99.786% * 99.3269% (0.97 4.09 62.56) = 99.999% kept HN LEU 115 - QD PHE 97 9.24 +/- 0.28 0.183% * 0.4854% (0.97 0.02 0.02) = 0.001% HN ASP- 113 - QD PHE 97 12.41 +/- 0.30 0.030% * 0.0995% (0.20 0.02 0.02) = 0.000% HN ALA 12 - QD PHE 97 23.57 +/- 1.46 0.001% * 0.0881% (0.18 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 141 (3.70, 7.13, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.649, support = 0.0198, residual support = 0.0198: HA THR 118 - QD PHE 97 5.15 +/- 0.34 73.459% * 16.5844% (0.61 0.02 0.02) = 69.326% kept HA ILE 119 - QD PHE 97 6.27 +/- 0.49 25.118% * 20.8964% (0.76 0.02 0.02) = 29.868% kept HA VAL 75 - QD PHE 97 12.60 +/- 0.54 0.361% * 14.3858% (0.53 0.02 0.02) = 0.295% HA2 GLY 109 - QD PHE 97 11.84 +/- 0.29 0.517% * 8.4394% (0.31 0.02 0.02) = 0.248% HD3 PRO 58 - QD PHE 97 11.95 +/- 0.29 0.480% * 7.6024% (0.28 0.02 0.02) = 0.208% HA ALA 84 - QD PHE 97 17.63 +/- 0.48 0.047% * 13.3093% (0.49 0.02 0.02) = 0.036% HB2 TRP 49 - QD PHE 97 20.78 +/- 0.48 0.017% * 18.7822% (0.69 0.02 0.02) = 0.018% Distance limit 4.05 A violated in 16 structures by 0.83 A, eliminated. Peak unassigned. Peak 142 (2.98, 7.13, 131.79 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 2.44, residual support = 62.6: O T HB2 PHE 97 - QD PHE 97 2.56 +/- 0.20 98.248% * 99.6874% (0.90 10.00 2.44 62.56) = 99.999% kept QE LYS+ 106 - QD PHE 97 6.15 +/- 0.97 1.153% * 0.1051% (0.95 1.00 0.02 10.52) = 0.001% QE LYS+ 99 - QD PHE 97 7.03 +/- 0.93 0.495% * 0.0220% (0.20 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - QD PHE 97 8.50 +/- 0.91 0.098% * 0.0890% (0.80 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD PHE 97 13.05 +/- 0.73 0.006% * 0.0964% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 143 (2.36, 7.13, 131.79 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.74, residual support = 62.6: O T HB3 PHE 97 - QD PHE 97 2.49 +/- 0.21 99.966% * 99.7112% (1.00 10.00 2.74 62.56) = 100.000% kept HB2 GLN 116 - QD PHE 97 11.37 +/- 0.22 0.013% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - QD PHE 97 11.28 +/- 0.57 0.013% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - QD PHE 97 12.79 +/- 0.72 0.007% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% QG GLU- 79 - QD PHE 97 15.65 +/- 0.85 0.002% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 144 (1.10, 7.13, 131.79 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 0.987, residual support = 2.48: QG1 VAL 107 - QD PHE 97 4.12 +/- 0.23 95.548% * 93.5561% (0.84 0.99 2.48) = 99.951% kept HG13 ILE 119 - QD PHE 97 7.13 +/- 0.46 4.136% * 0.9329% (0.41 0.02 0.02) = 0.043% QG1 VAL 24 - QD PHE 97 13.74 +/- 1.33 0.088% * 2.2693% (1.00 0.02 0.02) = 0.002% HD3 LYS+ 112 - QD PHE 97 13.90 +/- 0.75 0.072% * 2.2243% (0.98 0.02 0.02) = 0.002% HB3 LEU 31 - QD PHE 97 12.40 +/- 0.99 0.155% * 1.0174% (0.45 0.02 0.02) = 0.002% Distance limit 3.81 A violated in 2 structures by 0.33 A, kept. Peak 145 (1.02, 7.13, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.686, support = 3.3, residual support = 17.8: HB2 LEU 104 - QD PHE 97 4.20 +/- 0.47 88.283% * 98.1982% (0.69 3.30 17.78) = 99.922% kept QG2 VAL 108 - QD PHE 97 6.59 +/- 0.43 7.464% * 0.4561% (0.53 0.02 0.02) = 0.039% QD1 ILE 119 - QD PHE 97 7.24 +/- 0.34 3.776% * 0.8200% (0.95 0.02 0.02) = 0.036% HB VAL 75 - QD PHE 97 10.42 +/- 0.51 0.477% * 0.5258% (0.61 0.02 0.02) = 0.003% Distance limit 3.96 A violated in 6 structures by 0.35 A, kept. Peak 146 (0.20, 7.13, 131.79 ppm): 2 chemical-shift based assignments, quality = 0.2, support = 0.02, residual support = 0.02: QG2 THR 118 - QD PHE 97 2.58 +/- 0.32 99.035% * 36.7154% (0.20 0.02 0.02) = 98.349% kept QG2 VAL 70 - QD PHE 97 5.73 +/- 0.47 0.965% * 63.2846% (0.34 0.02 0.02) = 1.651% kept Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 147 (0.40, 7.13, 131.79 ppm): 2 chemical-shift based assignments, quality = 0.992, support = 0.0198, residual support = 0.0198: QB ALA 64 - QD PHE 97 8.01 +/- 0.53 95.620% * 85.0969% (1.00 0.02 0.02) = 99.204% kept QB ALA 47 - QD PHE 97 13.52 +/- 0.40 4.380% * 14.9031% (0.18 0.02 0.02) = 0.796% Distance limit 4.42 A violated in 20 structures by 3.59 A, eliminated. Peak unassigned. Peak 148 (8.40, 7.19, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 2.23, residual support = 16.2: HN LEU 115 - QD PHE 59 4.45 +/- 0.23 94.823% * 98.7711% (0.97 2.23 16.25) = 99.979% kept HN PHE 97 - QD PHE 59 9.11 +/- 0.38 1.418% * 0.8863% (0.97 0.02 0.02) = 0.013% HN ASP- 113 - QD PHE 59 7.63 +/- 0.19 3.755% * 0.1818% (0.20 0.02 0.02) = 0.007% HN ALA 12 - QD PHE 59 25.03 +/- 1.19 0.003% * 0.1608% (0.18 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.05 A, kept. Peak 149 (4.37, 7.19, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.606, support = 2.65, residual support = 55.3: HA PHE 59 - QD PHE 59 3.03 +/- 0.39 92.045% * 69.4356% (0.61 2.70 56.38) = 96.841% kept HA ILE 56 - QD PHE 59 4.69 +/- 0.31 7.444% * 27.9497% (0.61 1.09 21.21) = 3.153% kept HA ASP- 113 - QD PHE 59 7.65 +/- 0.33 0.459% * 0.8453% (1.00 0.02 0.02) = 0.006% HA LEU 123 - QD PHE 59 11.36 +/- 0.42 0.038% * 0.4123% (0.49 0.02 0.02) = 0.000% HA LYS+ 99 - QD PHE 59 13.81 +/- 0.44 0.012% * 0.6783% (0.80 0.02 0.02) = 0.000% HA ASN 35 - QD PHE 59 19.10 +/- 0.91 0.002% * 0.5480% (0.65 0.02 0.02) = 0.000% HA TRP 87 - QD PHE 59 20.53 +/- 0.51 0.001% * 0.1307% (0.15 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 150 (3.69, 7.19, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.993, support = 1.44, residual support = 14.8: T HA ILE 119 - QD PHE 59 4.85 +/- 0.32 83.219% * 66.3629% (1.00 10.00 1.50 15.66) = 91.594% kept T HA THR 118 - QD PHE 59 6.54 +/- 0.24 15.175% * 33.3948% (0.95 10.00 0.80 5.68) = 8.405% kept HA2 GLY 109 - QD PHE 59 9.86 +/- 0.26 1.195% * 0.0609% (0.69 1.00 0.02 0.02) = 0.001% HA VAL 75 - QD PHE 59 12.49 +/- 0.58 0.317% * 0.0175% (0.20 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QD PHE 59 16.57 +/- 0.70 0.058% * 0.0869% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 84 - QD PHE 59 17.82 +/- 0.45 0.036% * 0.0769% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 3 structures by 0.34 A, kept. Peak 151 (3.32, 7.19, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 2.44, residual support = 56.4: O HB2 PHE 59 - QD PHE 59 2.45 +/- 0.05 99.811% * 97.5749% (0.97 2.44 56.38) = 99.999% kept QB PHE 55 - QD PHE 59 7.64 +/- 0.35 0.115% * 0.6343% (0.76 0.02 0.02) = 0.001% HB3 CYS 53 - QD PHE 59 9.08 +/- 0.71 0.043% * 0.3721% (0.45 0.02 0.02) = 0.000% HD3 PRO 93 - QD PHE 59 10.54 +/- 0.29 0.016% * 0.5369% (0.65 0.02 0.02) = 0.000% HD3 PRO 68 - QD PHE 59 12.11 +/- 0.58 0.007% * 0.5702% (0.69 0.02 0.02) = 0.000% HD2 ARG+ 54 - QD PHE 59 12.17 +/- 0.72 0.007% * 0.3115% (0.38 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 152 (3.17, 7.19, 131.79 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 2.86, residual support = 56.4: O HB3 PHE 59 - QD PHE 59 2.40 +/- 0.12 99.999% * 99.7768% (0.97 2.86 56.38) = 100.000% kept HB3 TRP 49 - QD PHE 59 17.37 +/- 0.42 0.001% * 0.2232% (0.31 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 153 (2.35, 7.19, 131.79 ppm): 5 chemical-shift based assignments, quality = 0.815, support = 0.02, residual support = 17.7: HB2 GLN 116 - QD PHE 59 5.78 +/- 0.51 58.265% * 20.2947% (0.65 0.02 0.02) = 48.249% kept HB2 PRO 58 - QD PHE 59 6.32 +/- 0.58 36.924% * 31.0944% (0.99 0.02 37.67) = 46.849% kept HB3 PHE 97 - QD PHE 59 8.72 +/- 0.40 4.738% * 25.1208% (0.80 0.02 0.02) = 4.857% kept HB2 GLU- 100 - QD PHE 59 17.86 +/- 0.32 0.062% * 16.5055% (0.53 0.02 0.02) = 0.042% HG3 GLU- 25 - QD PHE 59 24.10 +/- 0.55 0.010% * 6.9845% (0.22 0.02 0.02) = 0.003% Distance limit 4.24 A violated in 20 structures by 0.96 A, eliminated. Peak unassigned. Peak 154 (1.72, 7.19, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 1.97, residual support = 21.2: T QG1 ILE 56 - QD PHE 59 3.43 +/- 0.47 99.588% * 99.7160% (0.97 10.00 1.97 21.21) = 100.000% kept QD LYS+ 106 - QD PHE 59 9.95 +/- 0.64 0.234% * 0.0357% (0.34 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD PHE 59 13.73 +/- 0.78 0.032% * 0.1044% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QD PHE 59 11.46 +/- 0.50 0.093% * 0.0207% (0.20 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD PHE 59 12.93 +/- 0.39 0.043% * 0.0393% (0.38 1.00 0.02 0.02) = 0.000% HB ILE 89 - QD PHE 59 16.42 +/- 0.45 0.011% * 0.0838% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 155 (1.44, 7.19, 131.79 ppm): 13 chemical-shift based assignments, quality = 0.622, support = 2.29, residual support = 16.2: HB3 LEU 115 - QD PHE 59 2.03 +/- 0.48 85.563% * 70.7517% (0.65 2.25 16.25) = 95.011% kept HG LEU 115 - QD PHE 59 3.52 +/- 0.80 14.211% * 22.3577% (0.15 2.98 16.25) = 4.987% kept QB ALA 61 - QD PHE 59 5.88 +/- 0.26 0.101% * 0.6678% (0.69 0.02 0.83) = 0.001% QG LYS+ 66 - QD PHE 59 7.43 +/- 0.73 0.032% * 0.9382% (0.97 0.02 0.02) = 0.000% QB ALA 110 - QD PHE 59 6.69 +/- 0.38 0.052% * 0.4359% (0.45 0.02 0.02) = 0.000% QB ALA 120 - QD PHE 59 7.34 +/- 0.19 0.027% * 0.1500% (0.15 0.02 0.02) = 0.000% HB3 LEU 67 - QD PHE 59 10.15 +/- 0.75 0.004% * 0.8120% (0.84 0.02 0.02) = 0.000% HG LEU 67 - QD PHE 59 10.58 +/- 1.31 0.005% * 0.5115% (0.53 0.02 0.02) = 0.000% HG LEU 40 - QD PHE 59 10.98 +/- 0.49 0.002% * 0.6289% (0.65 0.02 0.02) = 0.000% HG LEU 73 - QD PHE 59 11.91 +/- 0.53 0.002% * 0.9700% (1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD PHE 59 14.36 +/- 0.54 0.000% * 0.3649% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD PHE 59 17.79 +/- 1.26 0.000% * 0.9382% (0.97 0.02 0.02) = 0.000% HG LEU 80 - QD PHE 59 18.02 +/- 1.27 0.000% * 0.4732% (0.49 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 156 (1.10, 7.19, 131.79 ppm): 5 chemical-shift based assignments, quality = 0.508, support = 2.03, residual support = 12.8: T HG13 ILE 119 - QD PHE 59 3.09 +/- 0.50 67.839% * 60.9596% (0.41 10.00 2.44 15.66) = 77.214% kept T QG1 VAL 107 - QD PHE 59 3.59 +/- 0.15 31.549% * 38.6803% (0.84 10.00 0.62 2.89) = 22.785% kept HD3 LYS+ 112 - QD PHE 59 7.52 +/- 1.26 0.604% * 0.1453% (0.98 1.00 0.02 0.02) = 0.002% QG1 VAL 24 - QD PHE 59 15.61 +/- 1.34 0.005% * 0.1483% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QD PHE 59 17.33 +/- 0.91 0.003% * 0.0665% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 157 (0.82, 7.19, 131.79 ppm): 3 chemical-shift based assignments, quality = 0.857, support = 0.02, residual support = 0.02: QD2 LEU 123 - QD PHE 59 8.61 +/- 0.45 59.293% * 60.0043% (0.98 0.02 0.02) = 80.247% kept HG3 LYS+ 121 - QD PHE 59 9.64 +/- 0.20 30.713% * 22.9752% (0.38 0.02 0.02) = 15.916% kept HB3 LEU 104 - QD PHE 59 11.61 +/- 0.35 9.994% * 17.0205% (0.28 0.02 0.02) = 3.837% kept Distance limit 4.42 A violated in 20 structures by 3.46 A, eliminated. Peak unassigned. Peak 158 (0.59, 7.19, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.977, support = 3.86, residual support = 15.5: QD2 LEU 115 - QD PHE 59 2.01 +/- 0.58 75.624% * 77.1004% (0.98 4.00 16.25) = 94.966% kept QD1 LEU 63 - QD PHE 59 3.01 +/- 0.43 14.264% * 21.5751% (0.92 1.19 0.55) = 5.012% kept QD2 LEU 63 - QD PHE 59 3.70 +/- 1.02 10.105% * 0.1340% (0.34 0.02 0.55) = 0.022% QD1 LEU 104 - QD PHE 59 10.69 +/- 0.35 0.004% * 0.3146% (0.80 0.02 0.02) = 0.000% QD1 LEU 73 - QD PHE 59 11.25 +/- 0.66 0.003% * 0.3627% (0.92 0.02 0.02) = 0.000% QD2 LEU 80 - QD PHE 59 14.17 +/- 0.66 0.001% * 0.3792% (0.97 0.02 0.02) = 0.000% QG1 VAL 83 - QD PHE 59 15.20 +/- 0.61 0.000% * 0.1340% (0.34 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 159 (0.43, 7.19, 131.79 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 2.25, residual support = 16.2: T QD1 LEU 115 - QD PHE 59 3.38 +/- 0.44 97.837% * 99.9042% (0.84 10.00 2.25 16.25) = 100.000% kept QB ALA 64 - QD PHE 59 6.71 +/- 0.37 2.042% * 0.0185% (0.15 1.00 0.02 0.02) = 0.000% QG1 VAL 75 - QD PHE 59 10.69 +/- 0.59 0.121% * 0.0774% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 160 (4.14, 7.26, 128.86 ppm): 8 chemical-shift based assignments, quality = 0.726, support = 0.75, residual support = 16.2: T HA LEU 115 - QE PHE 59 2.24 +/- 0.18 99.676% * 97.6731% (0.73 10.00 0.75 16.25) = 99.999% kept HA GLU- 114 - QE PHE 59 6.02 +/- 0.32 0.292% * 0.3579% (1.00 1.00 0.02 0.02) = 0.001% T HA ARG+ 54 - QE PHE 59 11.68 +/- 0.27 0.005% * 0.7098% (0.20 10.00 0.02 0.02) = 0.000% HA CYS 53 - QE PHE 59 9.24 +/- 0.48 0.023% * 0.0628% (0.18 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QE PHE 59 14.59 +/- 0.85 0.002% * 0.3516% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 34 - QE PHE 59 15.50 +/- 0.42 0.001% * 0.3111% (0.87 1.00 0.02 0.02) = 0.000% HA ASN 28 - QE PHE 59 17.29 +/- 0.80 0.001% * 0.2464% (0.69 1.00 0.02 0.02) = 0.000% HA THR 26 - QE PHE 59 19.92 +/- 0.82 0.000% * 0.2872% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 161 (3.88, 7.26, 128.86 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 1.81, residual support = 5.68: T HB THR 118 - QE PHE 59 2.04 +/- 0.30 99.998% * 99.7377% (0.95 10.00 1.81 5.68) = 100.000% kept HB THR 39 - QE PHE 59 15.00 +/- 0.61 0.001% * 0.0523% (0.45 1.00 0.02 0.02) = 0.000% HA ILE 89 - QE PHE 59 16.49 +/- 0.50 0.000% * 0.0708% (0.61 1.00 0.02 0.02) = 0.000% HB3 SER 37 - QE PHE 59 17.15 +/- 0.47 0.000% * 0.0708% (0.61 1.00 0.02 0.02) = 0.000% QB SER 13 - QE PHE 59 19.34 +/- 0.91 0.000% * 0.0480% (0.41 1.00 0.02 0.02) = 0.000% HB3 SER 82 - QE PHE 59 21.15 +/- 1.01 0.000% * 0.0204% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 162 (2.42, 7.26, 128.86 ppm): 7 chemical-shift based assignments, quality = 0.8, support = 0.75, residual support = 2.89: HB VAL 107 - QE PHE 59 3.07 +/- 0.53 97.295% * 89.7345% (0.80 0.75 2.89) = 99.964% kept QE LYS+ 112 - QE PHE 59 7.56 +/- 0.78 0.731% * 2.9818% (1.00 0.02 0.02) = 0.025% HB3 ASP- 62 - QE PHE 59 6.45 +/- 0.72 1.889% * 0.4044% (0.14 0.02 6.59) = 0.009% HB3 PHE 45 - QE PHE 59 10.64 +/- 0.62 0.079% * 2.9818% (1.00 0.02 0.02) = 0.003% QG GLN 32 - QE PHE 59 18.27 +/- 0.79 0.003% * 0.7452% (0.25 0.02 0.02) = 0.000% HB3 ASP- 86 - QE PHE 59 20.51 +/- 0.92 0.002% * 1.3398% (0.45 0.02 0.02) = 0.000% HG2 GLU- 29 - QE PHE 59 21.61 +/- 0.81 0.001% * 1.8126% (0.61 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 163 (2.27, 7.26, 128.86 ppm): 9 chemical-shift based assignments, quality = 0.739, support = 3.46, residual support = 14.9: HG12 ILE 119 - QE PHE 59 3.19 +/- 0.85 88.787% * 67.3142% (0.73 3.58 15.66) = 95.014% kept HB2 ASP- 44 - QE PHE 59 5.88 +/- 1.18 10.414% * 30.0756% (0.99 1.17 0.02) = 4.979% kept HB3 PHE 72 - QE PHE 59 8.39 +/- 0.95 0.725% * 0.5169% (1.00 0.02 0.02) = 0.006% QG GLU- 15 - QE PHE 59 14.58 +/- 0.87 0.019% * 0.4901% (0.95 0.02 0.02) = 0.000% HG3 MET 92 - QE PHE 59 13.31 +/- 0.97 0.036% * 0.1292% (0.25 0.02 0.02) = 0.000% QG GLN 90 - QE PHE 59 16.91 +/- 0.67 0.008% * 0.5078% (0.98 0.02 0.02) = 0.000% QG GLU- 14 - QE PHE 59 18.08 +/- 1.10 0.006% * 0.5169% (1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QE PHE 59 19.57 +/- 0.81 0.003% * 0.1767% (0.34 0.02 0.02) = 0.000% QB MET 11 - QE PHE 59 23.75 +/- 1.59 0.001% * 0.2726% (0.53 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.02 A, kept. Peak 164 (1.11, 7.26, 128.86 ppm): 6 chemical-shift based assignments, quality = 0.586, support = 2.5, residual support = 6.74: QG1 VAL 107 - QE PHE 59 2.04 +/- 0.16 85.382% * 27.9717% (0.53 2.00 2.89) = 69.874% kept HG13 ILE 119 - QE PHE 59 3.22 +/- 0.72 14.600% * 70.5253% (0.73 3.65 15.66) = 30.125% kept HD3 LYS+ 112 - QE PHE 59 9.20 +/- 1.06 0.015% * 0.5029% (0.95 0.02 0.02) = 0.000% QG1 VAL 24 - QE PHE 59 15.10 +/- 1.47 0.001% * 0.4612% (0.87 0.02 0.02) = 0.000% QB ALA 20 - QE PHE 59 12.23 +/- 0.80 0.002% * 0.1326% (0.25 0.02 0.02) = 0.000% HB3 LEU 31 - QE PHE 59 15.92 +/- 0.99 0.000% * 0.4063% (0.76 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 165 (0.60, 7.26, 128.86 ppm): 7 chemical-shift based assignments, quality = 0.608, support = 0.726, residual support = 4.32: T QD1 LEU 63 - QE PHE 59 2.04 +/- 0.20 96.839% * 9.1233% (0.53 10.00 0.33 0.55) = 75.982% kept T QD2 LEU 115 - QE PHE 59 3.81 +/- 0.43 3.134% * 89.0976% (0.87 10.00 1.97 16.25) = 24.017% kept T QD1 LEU 104 - QE PHE 59 9.03 +/- 0.37 0.015% * 1.0396% (1.00 10.00 0.02 0.02) = 0.001% T QD1 LEU 73 - QE PHE 59 10.50 +/- 0.75 0.007% * 0.5482% (0.53 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - QE PHE 59 13.96 +/- 0.82 0.001% * 0.0934% (0.90 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QE PHE 59 14.77 +/- 0.80 0.001% * 0.0796% (0.76 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - QE PHE 59 12.02 +/- 0.49 0.003% * 0.0182% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 166 (0.42, 7.26, 128.86 ppm): 3 chemical-shift based assignments, quality = 0.445, support = 0.0198, residual support = 13.9: QD1 LEU 115 - QE PHE 59 5.04 +/- 0.33 85.415% * 38.1656% (0.45 0.02 16.25) = 85.821% kept QB ALA 64 - QE PHE 59 7.04 +/- 0.47 13.340% * 38.1656% (0.45 0.02 0.02) = 13.403% kept QG1 VAL 75 - QE PHE 59 10.49 +/- 0.78 1.246% * 23.6688% (0.28 0.02 0.02) = 0.776% Distance limit 4.38 A violated in 12 structures by 0.57 A, eliminated. Peak unassigned. Peak 167 (0.24, 7.26, 128.86 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 1.9, residual support = 5.68: QG2 THR 118 - QE PHE 59 2.52 +/- 0.48 100.000% *100.0000% (0.80 1.90 5.68) = 100.000% kept Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 168 (7.28, 7.63, 131.92 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 1.11, residual support = 70.5: O QD PHE 60 - QE PHE 60 2.23 +/- 0.00 90.102% * 96.8106% (0.99 1.11 70.53) = 99.944% kept QE PHE 59 - QE PHE 60 4.88 +/- 2.17 9.877% * 0.4909% (0.28 0.02 20.30) = 0.056% HN LYS+ 66 - QE PHE 60 9.21 +/- 0.60 0.020% * 1.3492% (0.76 0.02 0.02) = 0.000% HN LYS+ 81 - QE PHE 60 15.63 +/- 0.91 0.001% * 1.3492% (0.76 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 169 (2.26, 7.63, 131.92 ppm): 10 chemical-shift based assignments, quality = 0.822, support = 1.72, residual support = 5.0: HB3 PHE 72 - QE PHE 60 3.73 +/- 0.67 25.653% * 76.0805% (0.87 2.47 6.90) = 56.415% kept HB2 ASP- 44 - QE PHE 60 2.85 +/- 0.66 74.138% * 20.3365% (0.76 0.75 2.53) = 43.582% kept HG12 ILE 119 - QE PHE 60 9.54 +/- 1.21 0.077% * 0.6956% (0.98 0.02 0.02) = 0.002% QG GLU- 15 - QE PHE 60 11.47 +/- 1.25 0.038% * 0.4591% (0.65 0.02 0.02) = 0.001% QG GLU- 14 - QE PHE 60 13.89 +/- 2.01 0.018% * 0.5682% (0.80 0.02 0.02) = 0.000% HB2 ASP- 105 - QE PHE 60 10.57 +/- 2.28 0.050% * 0.1580% (0.22 0.02 0.02) = 0.000% HG3 MET 92 - QE PHE 60 13.15 +/- 1.87 0.012% * 0.4017% (0.57 0.02 0.02) = 0.000% HB2 GLU- 29 - QE PHE 60 14.34 +/- 0.83 0.008% * 0.4874% (0.69 0.02 0.02) = 0.000% QG GLN 90 - QE PHE 60 14.73 +/- 1.05 0.006% * 0.6551% (0.92 0.02 0.02) = 0.000% QB MET 11 - QE PHE 60 20.22 +/- 1.85 0.001% * 0.1580% (0.22 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 170 (1.38, 7.63, 131.92 ppm): 14 chemical-shift based assignments, quality = 0.982, support = 1.91, residual support = 5.97: HB VAL 42 - QE PHE 60 4.93 +/- 1.54 49.307% * 59.4663% (1.00 1.00 2.00 6.48) = 91.385% kept HB3 LEU 73 - QE PHE 60 6.29 +/- 0.60 6.394% * 33.3262% (0.98 1.00 1.14 0.75) = 6.641% kept HB3 LYS+ 74 - QE PHE 60 5.58 +/- 1.43 34.457% * 1.7605% (0.25 1.00 0.24 0.02) = 1.891% kept HB3 PRO 93 - QE PHE 60 8.10 +/- 2.21 6.489% * 0.1657% (0.28 1.00 0.02 0.02) = 0.034% HG3 LYS+ 65 - QE PHE 60 9.53 +/- 1.64 1.713% * 0.5947% (1.00 1.00 0.02 0.02) = 0.032% HG3 LYS+ 106 - QE PHE 60 11.17 +/- 2.27 0.338% * 0.4978% (0.84 1.00 0.02 0.02) = 0.005% T QB ALA 84 - QE PHE 60 12.54 +/- 0.68 0.098% * 1.4861% (0.25 10.00 0.02 0.02) = 0.005% QB LEU 98 - QE PHE 60 10.29 +/- 1.39 0.411% * 0.2901% (0.49 1.00 0.02 0.02) = 0.004% HG LEU 98 - QE PHE 60 9.78 +/- 1.60 0.570% * 0.1044% (0.18 1.00 0.02 0.02) = 0.002% HG3 LYS+ 33 - QE PHE 60 13.97 +/- 1.09 0.053% * 0.5947% (1.00 1.00 0.02 0.02) = 0.001% HB2 LYS+ 112 - QE PHE 60 13.99 +/- 1.26 0.053% * 0.5502% (0.92 1.00 0.02 0.02) = 0.001% HD3 LYS+ 121 - QE PHE 60 13.49 +/- 2.11 0.079% * 0.1327% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 12 - QE PHE 60 16.50 +/- 1.57 0.022% * 0.4555% (0.76 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QE PHE 60 17.25 +/- 1.86 0.016% * 0.5752% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.02 A, kept. Peak 171 (0.81, 7.63, 131.92 ppm): 3 chemical-shift based assignments, quality = 0.229, support = 0.02, residual support = 2.07: T QD1 ILE 56 - QE PHE 60 7.28 +/- 1.36 90.315% * 54.5438% (0.20 10.00 0.02 2.16) = 95.497% kept QD2 LEU 123 - QE PHE 60 11.92 +/- 0.83 7.085% * 25.4425% (0.92 1.00 0.02 0.02) = 3.495% kept HG3 LYS+ 121 - QE PHE 60 13.43 +/- 1.93 2.600% * 20.0137% (0.73 1.00 0.02 0.02) = 1.009% kept Distance limit 4.82 A violated in 19 structures by 2.31 A, eliminated. Peak unassigned. Peak 172 (0.39, 7.63, 131.92 ppm): 3 chemical-shift based assignments, quality = 0.516, support = 1.74, residual support = 4.9: QG1 VAL 42 - QE PHE 60 3.51 +/- 1.46 73.435% * 39.0522% (0.34 2.00 6.48) = 64.686% kept QB ALA 64 - QE PHE 60 4.65 +/- 0.70 25.900% * 60.4346% (0.84 1.26 2.00) = 35.306% kept QB ALA 47 - QE PHE 60 9.71 +/- 0.93 0.664% * 0.5133% (0.45 0.02 0.02) = 0.008% Distance limit 4.43 A violated in 0 structures by 0.02 A, kept. Peak 173 (2.28, 7.29, 132.36 ppm): 9 chemical-shift based assignments, quality = 0.845, support = 2.03, residual support = 3.47: HB2 ASP- 44 - QD PHE 60 3.08 +/- 0.57 78.637% * 48.3194% (0.87 1.96 2.53) = 78.675% kept HB3 PHE 72 - QD PHE 60 4.43 +/- 0.77 20.856% * 49.3779% (0.76 2.28 6.90) = 21.323% kept HG12 ILE 119 - QD PHE 60 8.00 +/- 1.01 0.417% * 0.1936% (0.34 0.02 0.02) = 0.002% QG GLU- 15 - QD PHE 60 11.72 +/- 0.94 0.040% * 0.5370% (0.95 0.02 0.02) = 0.000% QG GLU- 14 - QD PHE 60 14.20 +/- 1.41 0.017% * 0.4742% (0.84 0.02 0.02) = 0.000% QG GLN 90 - QD PHE 60 15.11 +/- 0.54 0.008% * 0.3899% (0.69 0.02 0.02) = 0.000% HG2 MET 92 - QD PHE 60 13.13 +/- 0.80 0.022% * 0.0994% (0.18 0.02 0.02) = 0.000% QB MET 11 - QD PHE 60 20.75 +/- 1.42 0.001% * 0.5091% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - QD PHE 60 20.04 +/- 0.96 0.001% * 0.0994% (0.18 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 174 (6.98, 6.69, 132.41 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 2.88, residual support = 82.8: O QE PHE 72 - QD PHE 72 2.23 +/- 0.00 99.996% * 99.2878% (0.87 2.88 82.75) = 100.000% kept HD22 ASN 28 - QD PHE 72 13.63 +/- 0.40 0.002% * 0.5140% (0.65 0.02 0.02) = 0.000% HN ALA 47 - QD PHE 72 13.82 +/- 0.51 0.002% * 0.1981% (0.25 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 175 (7.30, 6.69, 132.41 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 2.55, residual support = 6.9: QD PHE 60 - QD PHE 72 3.35 +/- 0.62 96.253% * 98.2704% (0.76 2.55 6.90) = 99.989% kept HN LYS+ 66 - QD PHE 72 6.52 +/- 0.41 3.512% * 0.2802% (0.28 0.02 0.19) = 0.010% HE3 TRP 27 - QD PHE 72 9.82 +/- 0.54 0.201% * 0.2513% (0.25 0.02 0.02) = 0.001% QD PHE 55 - QD PHE 72 13.79 +/- 0.69 0.029% * 0.1994% (0.20 0.02 0.02) = 0.000% HN LYS+ 81 - QD PHE 72 18.77 +/- 0.44 0.005% * 0.9987% (0.99 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.08 A, kept. Peak 176 (7.60, 6.69, 132.41 ppm): 7 chemical-shift based assignments, quality = 0.26, support = 2.08, residual support = 8.55: QE PHE 60 - QD PHE 72 3.40 +/- 0.99 87.829% * 43.6164% (0.18 2.31 6.90) = 86.404% kept HN LEU 63 - QD PHE 72 5.63 +/- 0.44 12.035% * 50.0731% (0.80 0.58 19.00) = 13.592% kept HN ILE 56 - QD PHE 72 12.73 +/- 0.41 0.059% * 1.4808% (0.69 0.02 0.02) = 0.002% HD21 ASN 28 - QD PHE 72 14.30 +/- 0.40 0.029% * 1.9334% (0.90 0.02 0.02) = 0.001% HN LYS+ 111 - QD PHE 72 14.02 +/- 0.56 0.034% * 0.6654% (0.31 0.02 0.02) = 0.001% HZ2 TRP 87 - QD PHE 72 18.41 +/- 0.71 0.007% * 1.5654% (0.73 0.02 0.02) = 0.000% HN ALA 84 - QD PHE 72 18.35 +/- 0.35 0.007% * 0.6654% (0.31 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 177 (9.36, 6.69, 132.41 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.38, residual support = 82.8: HN PHE 72 - QD PHE 72 2.34 +/- 0.35 99.984% * 99.8156% (0.98 5.38 82.75) = 100.000% kept HN LEU 104 - QD PHE 72 10.74 +/- 0.31 0.016% * 0.1844% (0.49 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 178 (6.70, 6.99, 130.46 ppm): 3 chemical-shift based assignments, quality = 0.717, support = 2.15, residual support = 82.8: O T QD PHE 72 - QE PHE 72 2.23 +/- 0.00 46.805% * 64.2265% (0.69 10.00 2.88 82.75) = 61.268% kept O T HZ PHE 72 - QE PHE 72 2.18 +/- 0.00 53.190% * 35.7280% (0.76 10.00 1.00 82.75) = 38.732% kept QE PHE 45 - QE PHE 72 10.35 +/- 0.75 0.005% * 0.0455% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 179 (7.30, 6.99, 130.46 ppm): 5 chemical-shift based assignments, quality = 0.66, support = 0.863, residual support = 5.47: QD PHE 60 - QE PHE 72 4.86 +/- 0.82 58.570% * 69.8327% (0.76 0.85 6.90) = 78.623% kept HN LYS+ 66 - QE PHE 72 5.26 +/- 0.49 41.062% * 27.0784% (0.28 0.91 0.19) = 21.373% kept HE3 TRP 27 - QE PHE 72 11.69 +/- 0.65 0.256% * 0.5355% (0.25 0.02 0.02) = 0.003% QD PHE 55 - QE PHE 72 13.63 +/- 0.82 0.104% * 0.4250% (0.20 0.02 0.02) = 0.001% HN LYS+ 81 - QE PHE 72 20.76 +/- 0.57 0.008% * 2.1284% (0.99 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 1 structures by 0.24 A, kept. Peak 180 (6.99, 6.71, 127.90 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 1.0, residual support = 82.8: O QE PHE 72 - HZ PHE 72 2.18 +/- 0.00 99.999% * 98.2767% (1.00 1.00 82.75) = 100.000% kept HN ALA 47 - HZ PHE 72 18.26 +/- 0.83 0.000% * 1.1153% (0.57 0.02 0.02) = 0.000% HD22 ASN 28 - HZ PHE 72 18.09 +/- 0.60 0.000% * 0.6080% (0.31 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 181 (5.29, 6.69, 132.41 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 4.4, residual support = 82.8: HA PHE 72 - QD PHE 72 3.14 +/- 0.13 99.815% * 99.8275% (0.90 4.40 82.75) = 100.000% kept HA MET 96 - QD PHE 72 9.06 +/- 0.48 0.185% * 0.1725% (0.34 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 182 (4.83, 6.69, 132.41 ppm): 5 chemical-shift based assignments, quality = 0.345, support = 0.02, residual support = 0.02: HA PHE 45 - QD PHE 72 9.96 +/- 0.47 83.908% * 9.9133% (0.22 0.02 0.02) = 70.513% kept HA THR 23 - QD PHE 72 15.48 +/- 0.31 6.022% * 28.8048% (0.65 0.02 0.02) = 14.704% kept HA ASP- 78 - QD PHE 72 18.02 +/- 0.32 2.411% * 41.1037% (0.92 0.02 0.02) = 8.401% kept HA LEU 80 - QD PHE 72 17.06 +/- 0.47 3.396% * 12.3802% (0.28 0.02 0.02) = 3.564% kept HB THR 23 - QD PHE 72 16.41 +/- 0.26 4.264% * 7.7981% (0.18 0.02 0.02) = 2.819% kept Distance limit 4.53 A violated in 20 structures by 5.14 A, eliminated. Peak unassigned. Peak 183 (2.85, 6.69, 132.41 ppm): 4 chemical-shift based assignments, quality = 0.586, support = 3.35, residual support = 60.5: T HA ALA 64 - QD PHE 72 3.19 +/- 0.39 19.792% * 82.2895% (0.92 10.00 3.09 41.18) = 53.518% kept O T HB2 PHE 72 - QD PHE 72 2.46 +/- 0.16 80.184% * 17.6413% (0.20 10.00 3.64 82.75) = 46.482% kept QE LYS+ 66 - QD PHE 72 9.92 +/- 0.43 0.020% * 0.0222% (0.25 1.00 0.02 0.19) = 0.000% HB3 ASN 35 - QD PHE 72 13.53 +/- 0.58 0.003% * 0.0469% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 184 (2.27, 6.69, 132.41 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 4.55, residual support = 82.8: O T HB3 PHE 72 - QD PHE 72 2.42 +/- 0.15 98.278% * 99.4111% (0.98 10.00 4.55 82.75) = 99.998% kept HB2 ASP- 44 - QD PHE 72 5.47 +/- 0.81 1.256% * 0.0936% (0.92 1.00 0.02 0.02) = 0.001% QG GLU- 15 - QD PHE 72 6.99 +/- 1.26 0.412% * 0.0847% (0.84 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - QD PHE 72 9.66 +/- 0.84 0.031% * 0.0880% (0.87 1.00 0.02 0.02) = 0.000% QG GLU- 14 - QD PHE 72 10.95 +/- 1.04 0.015% * 0.0959% (0.95 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QD PHE 72 13.44 +/- 0.50 0.004% * 0.0494% (0.49 1.00 0.02 0.02) = 0.000% QB MET 11 - QD PHE 72 16.46 +/- 1.54 0.001% * 0.0381% (0.38 1.00 0.02 0.02) = 0.000% QG GLN 90 - QD PHE 72 18.51 +/- 0.57 0.001% * 0.1012% (1.00 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QD PHE 72 17.47 +/- 0.65 0.001% * 0.0381% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 185 (1.39, 6.69, 132.41 ppm): 12 chemical-shift based assignments, quality = 0.798, support = 0.868, residual support = 5.81: T HB VAL 42 - QD PHE 72 2.90 +/- 0.68 98.018% * 66.0477% (0.80 10.00 0.87 5.83) = 99.608% kept HB3 LEU 73 - QD PHE 72 7.12 +/- 0.33 0.800% * 31.6420% (0.73 1.00 4.60 31.39) = 0.389% HG3 LYS+ 65 - QD PHE 72 8.07 +/- 0.61 0.435% * 0.1516% (0.80 1.00 0.02 0.02) = 0.001% HB3 LYS+ 74 - QD PHE 72 8.29 +/- 0.36 0.361% * 0.1072% (0.57 1.00 0.02 0.02) = 0.001% QB LEU 98 - QD PHE 72 9.29 +/- 0.31 0.156% * 0.1582% (0.84 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD PHE 72 10.68 +/- 1.05 0.098% * 0.1643% (0.87 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD PHE 72 13.32 +/- 1.23 0.034% * 0.1877% (0.99 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QD PHE 72 16.67 +/- 0.41 0.005% * 1.1485% (0.61 10.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD PHE 72 12.94 +/- 1.78 0.051% * 0.0996% (0.53 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD PHE 72 12.17 +/- 0.59 0.027% * 0.0922% (0.49 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD PHE 72 15.60 +/- 0.82 0.007% * 0.1301% (0.69 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD PHE 72 15.09 +/- 0.63 0.009% * 0.0711% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 186 (1.00, 6.69, 132.41 ppm): 8 chemical-shift based assignments, quality = 0.411, support = 1.5, residual support = 35.5: T QD1 LEU 67 - QD PHE 72 4.08 +/- 1.18 78.857% * 97.5868% (0.41 10.00 1.50 35.56) = 99.899% kept T QD1 ILE 119 - QD PHE 72 7.60 +/- 0.49 3.209% * 1.6652% (0.53 10.00 0.02 0.02) = 0.069% QD2 LEU 40 - QD PHE 72 6.11 +/- 0.46 13.679% * 0.1419% (0.45 1.00 0.02 0.02) = 0.025% HB VAL 75 - QD PHE 72 9.72 +/- 0.50 0.839% * 0.3102% (0.98 1.00 0.02 0.02) = 0.003% HG3 LYS+ 74 - QD PHE 72 8.53 +/- 0.63 1.940% * 0.0705% (0.22 1.00 0.02 0.02) = 0.002% HB2 LEU 104 - QD PHE 72 10.17 +/- 0.34 0.622% * 0.0789% (0.25 1.00 0.02 0.02) = 0.001% QG2 ILE 103 - QD PHE 72 10.72 +/- 0.36 0.443% * 0.0977% (0.31 1.00 0.02 0.02) = 0.001% QG2 VAL 108 - QD PHE 72 11.03 +/- 0.89 0.411% * 0.0488% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 3 structures by 0.22 A, kept. Peak 187 (0.79, 6.69, 132.41 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 5.22, residual support = 31.4: QD2 LEU 73 - QD PHE 72 4.70 +/- 0.19 73.471% * 98.8840% (0.95 5.22 31.39) = 99.965% kept QG1 VAL 43 - QD PHE 72 6.05 +/- 0.34 17.103% * 0.0618% (0.15 0.02 0.02) = 0.015% QG1 VAL 41 - QD PHE 72 6.88 +/- 0.23 7.607% * 0.1114% (0.28 0.02 0.02) = 0.012% QD1 ILE 56 - QD PHE 72 9.65 +/- 0.45 1.012% * 0.3972% (0.99 0.02 0.02) = 0.006% HG LEU 31 - QD PHE 72 10.66 +/- 0.62 0.593% * 0.3347% (0.84 0.02 0.02) = 0.003% HG3 LYS+ 121 - QD PHE 72 12.56 +/- 0.66 0.214% * 0.2108% (0.53 0.02 0.02) = 0.001% Distance limit 4.56 A violated in 0 structures by 0.17 A, kept. Peak 188 (0.41, 6.69, 132.41 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 5.02, residual support = 41.2: T QB ALA 64 - QD PHE 72 2.81 +/- 0.34 99.941% * 99.9781% (0.80 10.00 5.02 41.18) = 100.000% kept QD1 LEU 115 - QD PHE 72 10.08 +/- 0.62 0.059% * 0.0219% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 189 (0.20, 6.69, 132.41 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 1.84, residual support = 35.5: T QG2 VAL 70 - QD PHE 72 3.14 +/- 0.49 100.000% *100.0000% (0.65 10.00 1.84 35.53) = 100.000% kept Distance limit 4.32 A violated in 0 structures by 0.02 A, kept. Peak 190 (2.86, 6.99, 130.46 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 4.07, residual support = 41.2: T HA ALA 64 - QE PHE 72 2.76 +/- 0.32 99.853% * 99.5248% (0.38 10.00 4.07 41.18) = 100.000% kept QE LYS+ 66 - QE PHE 72 8.50 +/- 0.42 0.140% * 0.2123% (0.80 1.00 0.02 0.19) = 0.000% HB3 ASN 35 - QE PHE 72 14.19 +/- 0.69 0.006% * 0.2628% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 191 (2.21, 6.99, 130.46 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 3.3, residual support = 35.5: T HB VAL 70 - QE PHE 72 1.98 +/- 0.40 99.836% * 98.7668% (0.99 10.00 3.30 35.53) = 99.999% kept T QG GLN 17 - QE PHE 72 7.84 +/- 0.49 0.064% * 0.9617% (0.97 10.00 0.02 0.02) = 0.001% HB2 MET 96 - QE PHE 72 8.82 +/- 0.85 0.058% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QE PHE 72 9.67 +/- 0.97 0.025% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QE PHE 72 11.75 +/- 0.76 0.006% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - QE PHE 72 11.79 +/- 2.22 0.008% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QE PHE 72 15.27 +/- 0.94 0.001% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - QE PHE 72 19.04 +/- 0.37 0.000% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.01 A, kept. Peak 192 (1.99, 6.99, 130.46 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 3.09, residual support = 35.6: T HB2 LEU 67 - QE PHE 72 2.70 +/- 0.55 96.060% * 98.9499% (0.45 10.00 3.09 35.56) = 99.997% kept HG2 PRO 68 - QE PHE 72 7.18 +/- 0.73 0.637% * 0.1767% (0.80 1.00 0.02 0.02) = 0.001% HB VAL 18 - QE PHE 72 6.35 +/- 1.33 2.091% * 0.0491% (0.22 1.00 0.02 6.99) = 0.001% QB GLU- 15 - QE PHE 72 7.24 +/- 0.86 0.800% * 0.0387% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 19 - QE PHE 72 8.42 +/- 0.45 0.190% * 0.1603% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QE PHE 72 8.73 +/- 0.39 0.164% * 0.0387% (0.18 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QE PHE 72 11.24 +/- 0.69 0.024% * 0.1843% (0.84 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QE PHE 72 12.59 +/- 0.61 0.014% * 0.1914% (0.87 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QE PHE 72 12.00 +/- 0.98 0.018% * 0.1428% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QE PHE 72 19.39 +/- 0.42 0.001% * 0.0681% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.01 A, kept. Peak 193 (1.41, 6.99, 130.46 ppm): 11 chemical-shift based assignments, quality = 0.375, support = 3.09, residual support = 35.6: HB3 LEU 67 - QE PHE 72 2.58 +/- 0.67 97.928% * 89.3599% (0.38 3.09 35.56) = 99.985% kept QB ALA 61 - QE PHE 72 7.19 +/- 0.33 0.523% * 0.8104% (0.53 0.02 0.02) = 0.005% QG LYS+ 66 - QE PHE 72 6.65 +/- 0.45 1.182% * 0.3429% (0.22 0.02 0.19) = 0.005% HG12 ILE 19 - QE PHE 72 8.91 +/- 0.75 0.147% * 1.2866% (0.84 0.02 0.02) = 0.002% QB LEU 98 - QE PHE 72 9.18 +/- 0.44 0.100% * 0.9964% (0.65 0.02 0.02) = 0.001% HB3 LYS+ 74 - QE PHE 72 10.40 +/- 0.38 0.048% * 1.3814% (0.90 0.02 0.02) = 0.001% HD3 LYS+ 121 - QE PHE 72 11.22 +/- 1.77 0.038% * 1.4219% (0.92 0.02 0.02) = 0.001% QB ALA 110 - QE PHE 72 12.33 +/- 0.74 0.018% * 1.1772% (0.76 0.02 0.02) = 0.000% QB ALA 12 - QE PHE 72 14.11 +/- 1.18 0.010% * 0.5781% (0.38 0.02 0.02) = 0.000% HB2 LEU 80 - QE PHE 72 17.03 +/- 0.73 0.003% * 1.5267% (0.99 0.02 0.02) = 0.000% HG LEU 80 - QE PHE 72 17.58 +/- 0.92 0.003% * 1.1185% (0.73 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.02 A, kept. Peak 194 (1.00, 6.99, 130.46 ppm): 8 chemical-shift based assignments, quality = 0.411, support = 4.14, residual support = 35.6: T QD1 LEU 67 - QE PHE 72 2.86 +/- 0.43 95.965% * 98.1791% (0.41 10.00 4.14 35.56) = 99.984% kept T QD1 ILE 119 - QE PHE 72 6.52 +/- 0.59 0.931% * 1.2564% (0.53 10.00 0.02 0.02) = 0.012% QD2 LEU 40 - QE PHE 72 5.38 +/- 0.38 2.783% * 0.1071% (0.45 1.00 0.02 0.02) = 0.003% HB2 LEU 104 - QE PHE 72 8.93 +/- 0.58 0.137% * 0.0595% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 75 - QE PHE 72 11.51 +/- 0.69 0.029% * 0.2341% (0.98 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QE PHE 72 10.23 +/- 0.60 0.061% * 0.0737% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - QE PHE 72 10.49 +/- 0.71 0.056% * 0.0532% (0.22 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QE PHE 72 11.06 +/- 0.99 0.038% * 0.0368% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 196 (0.89, 6.99, 130.46 ppm): 5 chemical-shift based assignments, quality = 0.708, support = 4.35, residual support = 19.6: HB3 LEU 63 - QE PHE 72 2.12 +/- 0.81 81.575% * 80.7496% (0.73 4.35 19.00) = 96.662% kept QG1 VAL 70 - QE PHE 72 3.21 +/- 0.48 12.270% * 18.4591% (0.18 4.13 35.53) = 3.324% kept QD1 LEU 40 - QE PHE 72 3.63 +/- 0.36 5.820% * 0.1577% (0.31 0.02 0.02) = 0.013% QG1 VAL 18 - QE PHE 72 6.06 +/- 0.97 0.332% * 0.1274% (0.25 0.02 6.99) = 0.001% QG1 VAL 108 - QE PHE 72 12.73 +/- 0.86 0.003% * 0.5063% (0.99 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 197 (0.58, 6.99, 130.46 ppm): 7 chemical-shift based assignments, quality = 0.883, support = 3.83, residual support = 19.0: QD1 LEU 63 - QE PHE 72 2.92 +/- 0.71 61.263% * 54.7547% (0.98 3.64 19.00) = 66.756% kept QD2 LEU 63 - QE PHE 72 3.38 +/- 0.88 37.688% * 44.3200% (0.69 4.21 19.00) = 33.241% kept QD1 LEU 73 - QE PHE 72 8.19 +/- 0.21 0.146% * 0.3007% (0.98 0.02 31.39) = 0.001% QG2 VAL 41 - QE PHE 72 6.46 +/- 0.32 0.640% * 0.0537% (0.18 0.02 0.02) = 0.001% QD1 LEU 104 - QE PHE 72 8.01 +/- 0.43 0.169% * 0.1375% (0.45 0.02 0.02) = 0.000% QD2 LEU 115 - QE PHE 72 8.67 +/- 0.69 0.088% * 0.2227% (0.73 0.02 0.02) = 0.000% QD2 LEU 80 - QE PHE 72 13.64 +/- 0.60 0.006% * 0.2107% (0.69 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 198 (0.38, 6.99, 130.46 ppm): 4 chemical-shift based assignments, quality = 0.671, support = 4.02, residual support = 38.4: QB ALA 64 - QE PHE 72 3.53 +/- 0.35 31.403% * 95.7763% (0.69 4.34 41.18) = 92.206% kept QG1 VAL 42 - QE PHE 72 2.90 +/- 0.80 68.587% * 3.7066% (0.49 0.24 5.83) = 7.794% kept QB ALA 47 - QE PHE 72 14.51 +/- 0.67 0.005% * 0.3899% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 112 - QE PHE 72 14.82 +/- 1.11 0.005% * 0.1272% (0.20 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 199 (0.19, 6.99, 130.46 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 4.44, residual support = 35.5: T QG2 VAL 70 - QE PHE 72 2.44 +/- 0.49 100.000% *100.0000% (0.90 10.00 4.44 35.53) = 100.000% kept Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 200 (2.85, 6.71, 127.90 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 2.81, residual support = 41.2: T HA ALA 64 - HZ PHE 72 3.21 +/- 0.55 99.658% * 99.7900% (0.65 10.00 2.81 41.18) = 100.000% kept QE LYS+ 66 - HZ PHE 72 8.80 +/- 0.43 0.333% * 0.0812% (0.53 1.00 0.02 0.19) = 0.000% HB3 ASN 35 - HZ PHE 72 16.52 +/- 0.90 0.008% * 0.1288% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 201 (2.20, 6.71, 127.90 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 3.3, residual support = 35.5: T HB VAL 70 - HZ PHE 72 3.20 +/- 0.87 99.358% * 98.2503% (0.92 10.00 3.30 35.53) = 99.996% kept T QG GLN 17 - HZ PHE 72 9.63 +/- 0.54 0.237% * 1.0272% (0.97 10.00 0.02 0.02) = 0.002% T HB2 MET 96 - HZ PHE 72 10.70 +/- 1.00 0.289% * 0.5600% (0.53 10.00 0.02 0.02) = 0.002% HB2 LYS+ 38 - HZ PHE 72 13.71 +/- 2.26 0.069% * 0.0399% (0.38 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HZ PHE 72 13.03 +/- 0.85 0.046% * 0.0164% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HZ PHE 72 22.40 +/- 0.42 0.002% * 0.1062% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 202 (1.99, 6.71, 127.90 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 2.96, residual support = 35.6: T HB2 LEU 67 - HZ PHE 72 2.88 +/- 0.63 98.541% * 98.9499% (0.45 10.00 2.96 35.56) = 99.999% kept HG2 PRO 68 - HZ PHE 72 8.10 +/- 1.31 0.445% * 0.1767% (0.80 1.00 0.02 0.02) = 0.001% HB VAL 18 - HZ PHE 72 7.97 +/- 1.45 0.698% * 0.0491% (0.22 1.00 0.02 6.99) = 0.000% HB ILE 19 - HZ PHE 72 10.53 +/- 0.48 0.068% * 0.1603% (0.73 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HZ PHE 72 9.34 +/- 0.90 0.127% * 0.0387% (0.18 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HZ PHE 72 13.31 +/- 1.06 0.025% * 0.1843% (0.84 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HZ PHE 72 13.77 +/- 1.30 0.020% * 0.1428% (0.65 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HZ PHE 72 10.63 +/- 0.53 0.062% * 0.0387% (0.18 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HZ PHE 72 14.74 +/- 0.81 0.012% * 0.1914% (0.87 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HZ PHE 72 22.79 +/- 0.50 0.001% * 0.0681% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 203 (1.41, 6.71, 127.90 ppm): 11 chemical-shift based assignments, quality = 0.375, support = 2.96, residual support = 35.6: HB3 LEU 67 - HZ PHE 72 2.89 +/- 0.90 97.308% * 88.9298% (0.38 2.96 35.56) = 99.980% kept QG LYS+ 66 - HZ PHE 72 6.85 +/- 0.39 1.600% * 0.3568% (0.22 0.02 0.19) = 0.007% QB ALA 61 - HZ PHE 72 8.56 +/- 0.39 0.513% * 0.8432% (0.53 0.02 0.02) = 0.005% HD3 LYS+ 121 - HZ PHE 72 12.03 +/- 2.13 0.265% * 1.4794% (0.92 0.02 0.02) = 0.005% QB LEU 98 - HZ PHE 72 10.32 +/- 0.60 0.180% * 1.0367% (0.65 0.02 0.02) = 0.002% HG12 ILE 19 - HZ PHE 72 11.17 +/- 0.77 0.061% * 1.3386% (0.84 0.02 0.02) = 0.001% HB3 LYS+ 74 - HZ PHE 72 12.79 +/- 0.38 0.039% * 1.4372% (0.90 0.02 0.02) = 0.001% QB ALA 110 - HZ PHE 72 14.65 +/- 0.93 0.023% * 1.2247% (0.76 0.02 0.02) = 0.000% HB2 LEU 80 - HZ PHE 72 20.23 +/- 0.80 0.003% * 1.5884% (0.99 0.02 0.02) = 0.000% QB ALA 12 - HZ PHE 72 16.71 +/- 1.33 0.006% * 0.6015% (0.38 0.02 0.02) = 0.000% HG LEU 80 - HZ PHE 72 20.82 +/- 1.02 0.002% * 1.1637% (0.73 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.03 A, kept. Peak 204 (1.00, 6.71, 127.90 ppm): 8 chemical-shift based assignments, quality = 0.411, support = 4.0, residual support = 35.6: T QD1 LEU 67 - HZ PHE 72 2.83 +/- 0.72 96.368% * 96.1534% (0.41 10.00 4.00 35.56) = 99.988% kept T QD1 ILE 119 - HZ PHE 72 7.54 +/- 0.86 0.656% * 1.2305% (0.53 10.00 0.02 0.02) = 0.009% QD2 LEU 40 - HZ PHE 72 5.74 +/- 0.42 2.772% * 0.1049% (0.45 1.00 0.02 0.02) = 0.003% T HB VAL 75 - HZ PHE 72 14.10 +/- 0.72 0.012% * 2.2925% (0.98 10.00 0.02 0.02) = 0.000% HB2 LEU 104 - HZ PHE 72 9.51 +/- 0.91 0.116% * 0.0583% (0.25 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HZ PHE 72 11.47 +/- 0.84 0.039% * 0.0722% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HZ PHE 72 12.94 +/- 0.76 0.019% * 0.0521% (0.22 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HZ PHE 72 13.08 +/- 1.16 0.018% * 0.0361% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 1 structures by 0.09 A, kept. Peak 205 (0.88, 6.71, 127.90 ppm): 6 chemical-shift based assignments, quality = 0.792, support = 2.87, residual support = 23.5: T HB3 LEU 63 - HZ PHE 72 3.44 +/- 0.88 50.390% * 71.5017% (0.95 10.00 3.19 19.00) = 73.018% kept T QG1 VAL 70 - HZ PHE 72 3.64 +/- 0.64 46.930% * 28.3684% (0.38 10.00 2.00 35.53) = 26.981% kept QG1 VAL 18 - HZ PHE 72 7.64 +/- 1.04 0.870% * 0.0368% (0.49 1.00 0.02 6.99) = 0.001% QD1 LEU 123 - HZ PHE 72 6.49 +/- 0.70 1.520% * 0.0150% (0.20 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HZ PHE 72 8.62 +/- 0.70 0.280% * 0.0150% (0.20 1.00 0.02 18.98) = 0.000% QG1 VAL 108 - HZ PHE 72 14.99 +/- 1.08 0.011% * 0.0631% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 206 (0.58, 6.71, 127.90 ppm): 7 chemical-shift based assignments, quality = 0.816, support = 2.63, residual support = 19.0: QD2 LEU 63 - HZ PHE 72 4.14 +/- 1.34 58.012% * 45.0584% (0.69 2.84 19.00) = 55.817% kept QD1 LEU 63 - HZ PHE 72 4.49 +/- 1.00 38.628% * 53.5478% (0.98 2.36 19.00) = 44.170% kept QD1 LEU 104 - HZ PHE 72 8.33 +/- 0.56 1.030% * 0.2071% (0.45 0.02 0.02) = 0.005% QD1 LEU 73 - HZ PHE 72 9.94 +/- 0.27 0.376% * 0.4529% (0.98 0.02 31.39) = 0.004% QG2 VAL 41 - HZ PHE 72 7.78 +/- 0.35 1.676% * 0.0809% (0.18 0.02 0.02) = 0.003% QD2 LEU 115 - HZ PHE 72 10.10 +/- 0.91 0.258% * 0.3355% (0.73 0.02 0.02) = 0.002% QD2 LEU 80 - HZ PHE 72 16.20 +/- 0.66 0.019% * 0.3174% (0.69 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.06 A, kept. Peak 207 (0.19, 6.71, 127.90 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 4.44, residual support = 35.5: T QG2 VAL 70 - HZ PHE 72 3.01 +/- 0.47 100.000% *100.0000% (0.90 10.00 4.44 35.53) = 100.000% kept Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 208 (10.56, 7.75, 128.42 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 1.87, residual support = 69.9: O HE1 TRP 87 - HD1 TRP 87 2.64 +/- 0.00 100.000% *100.0000% (0.98 1.87 69.86) = 100.000% kept Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 209 (10.56, 7.61, 114.70 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 1.0, residual support = 69.9: O HE1 TRP 87 - HZ2 TRP 87 2.85 +/- 0.00 99.999% * 99.9133% (0.98 1.00 69.86) = 100.000% kept HE1 TRP 87 - HN ILE 56 20.25 +/- 0.94 0.001% * 0.0867% (0.04 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 210 (7.13, 7.71, 120.66 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 1.0, residual support = 69.9: O T HZ3 TRP 87 - HE3 TRP 87 2.49 +/- 0.00 99.999% * 99.7206% (0.98 10.00 1.00 69.86) = 100.000% kept QD PHE 97 - HE3 TRP 87 18.39 +/- 0.76 0.001% * 0.2030% (1.00 1.00 0.02 0.02) = 0.000% HE3 TRP 49 - HE3 TRP 87 19.28 +/- 0.52 0.000% * 0.0764% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 211 (7.61, 7.23, 124.80 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 1.0, residual support = 69.9: O HZ2 TRP 87 - HH2 TRP 87 2.52 +/- 0.00 99.950% * 95.7740% (0.99 1.00 69.86) = 99.999% kept HD21 ASN 28 - HH2 TRP 87 10.66 +/- 2.28 0.049% * 1.8943% (0.98 0.02 0.02) = 0.001% QE PHE 60 - HH2 TRP 87 17.99 +/- 1.31 0.001% * 0.9407% (0.49 0.02 0.02) = 0.000% HN ILE 56 - HH2 TRP 87 24.54 +/- 1.20 0.000% * 0.5965% (0.31 0.02 0.02) = 0.000% HN LEU 63 - HH2 TRP 87 26.22 +/- 0.57 0.000% * 0.7945% (0.41 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 212 (7.22, 7.61, 114.70 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 1.0, residual support = 69.9: O HH2 TRP 87 - HZ2 TRP 87 2.52 +/- 0.00 98.989% * 97.3925% (0.90 1.00 69.86) = 100.000% kept HN PHE 59 - HN ILE 56 5.44 +/- 0.19 1.010% * 0.0262% (0.01 0.02 21.21) = 0.000% HN HIS 122 - HZ2 TRP 87 26.82 +/- 1.05 0.000% * 1.8141% (0.84 0.02 0.02) = 0.000% HN HIS 122 - HN ILE 56 16.85 +/- 0.31 0.001% * 0.0787% (0.04 0.02 0.02) = 0.000% HN PHE 59 - HZ2 TRP 87 24.33 +/- 0.76 0.000% * 0.6039% (0.28 0.02 0.02) = 0.000% HH2 TRP 87 - HN ILE 56 24.54 +/- 1.20 0.000% * 0.0845% (0.04 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 213 (6.74, 7.61, 114.70 ppm): 4 chemical-shift based assignments, quality = 0.865, support = 0.02, residual support = 0.02: HZ2 TRP 27 - HZ2 TRP 87 9.76 +/- 1.14 91.175% * 81.3674% (0.87 0.02 0.02) = 99.759% kept HZ PHE 72 - HZ2 TRP 87 23.14 +/- 0.93 0.577% * 14.4733% (0.15 0.02 0.02) = 0.112% HZ2 TRP 27 - HN ILE 56 19.88 +/- 0.64 1.519% * 3.5312% (0.04 0.02 0.02) = 0.072% HZ PHE 72 - HN ILE 56 15.71 +/- 0.93 6.729% * 0.6281% (0.01 0.02 0.02) = 0.057% Distance limit 4.06 A violated in 20 structures by 5.70 A, eliminated. Peak unassigned. Peak 214 (7.35, 7.13, 121.44 ppm): 7 chemical-shift based assignments, quality = 0.681, support = 0.02, residual support = 0.02: HN THR 23 - HZ3 TRP 87 17.22 +/- 1.97 36.137% * 11.6802% (0.53 0.02 0.02) = 31.458% kept HD1 TRP 49 - HZ3 TRP 87 20.71 +/- 0.81 11.639% * 22.0041% (0.99 0.02 0.02) = 19.088% kept HD2 HIS 22 - HZ3 TRP 87 20.60 +/- 1.85 11.691% * 20.4937% (0.92 0.02 0.02) = 17.857% kept QE PHE 95 - HZ3 TRP 87 18.76 +/- 0.51 21.770% * 10.8062% (0.49 0.02 0.02) = 17.533% kept HD21 ASN 35 - HZ3 TRP 87 20.61 +/- 2.23 12.544% * 11.6802% (0.53 0.02 0.02) = 10.920% kept HN LEU 67 - HZ3 TRP 87 29.86 +/- 1.07 1.267% * 19.9101% (0.90 0.02 0.02) = 1.879% kept QD PHE 55 - HZ3 TRP 87 24.77 +/- 1.73 4.953% * 3.4254% (0.15 0.02 0.02) = 1.264% kept Distance limit 3.54 A violated in 20 structures by 10.80 A, eliminated. Peak unassigned. Peak 215 (8.29, 7.75, 128.42 ppm): 4 chemical-shift based assignments, quality = 0.375, support = 3.73, residual support = 22.4: HN ASP- 86 - HD1 TRP 87 4.60 +/- 0.08 99.885% * 97.7157% (0.38 3.73 22.41) = 99.999% kept HN GLU- 29 - HD1 TRP 87 16.33 +/- 1.55 0.061% * 1.1184% (0.80 0.02 0.02) = 0.001% HN GLN 30 - HD1 TRP 87 17.07 +/- 1.44 0.045% * 0.4311% (0.31 0.02 0.02) = 0.000% HN VAL 18 - HD1 TRP 87 21.50 +/- 0.59 0.010% * 0.7348% (0.53 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.10 A, kept. Peak 216 (-0.01, 7.23, 124.80 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 0.02, residual support = 0.02: QD1 LEU 31 - HH2 TRP 87 11.16 +/- 1.41 100.000% *100.0000% (0.80 0.02 0.02) = 100.000% kept Distance limit 4.63 A violated in 20 structures by 6.53 A, eliminated. Peak unassigned. Peak 217 (0.56, 7.23, 124.80 ppm): 8 chemical-shift based assignments, quality = 0.452, support = 0.02, residual support = 0.02: QD1 LEU 80 - HH2 TRP 87 10.82 +/- 1.56 27.117% * 9.4612% (0.53 1.00 0.02 0.02) = 41.108% kept QD2 LEU 80 - HH2 TRP 87 9.67 +/- 1.25 50.439% * 2.7747% (0.15 1.00 0.02 0.02) = 22.424% kept QD2 LEU 98 - HH2 TRP 87 13.50 +/- 0.86 8.676% * 9.4612% (0.53 1.00 0.02 0.02) = 13.153% kept QD1 LEU 73 - HH2 TRP 87 13.19 +/- 1.32 7.754% * 8.0623% (0.45 1.00 0.02 0.02) = 10.017% kept QG2 VAL 41 - HH2 TRP 87 14.97 +/- 1.31 3.955% * 13.0582% (0.73 1.00 0.02 0.02) = 8.276% kept T QD2 LEU 115 - HH2 TRP 87 23.04 +/- 0.98 0.369% * 31.4935% (0.18 10.00 0.02 0.02) = 1.864% kept QD2 LEU 63 - HH2 TRP 87 20.80 +/- 0.66 0.637% * 17.6268% (0.98 1.00 0.02 0.02) = 1.799% kept QD1 LEU 63 - HH2 TRP 87 19.01 +/- 0.42 1.052% * 8.0623% (0.45 1.00 0.02 0.02) = 1.358% kept Distance limit 4.49 A violated in 20 structures by 4.10 A, eliminated. Peak unassigned. Peak 218 (0.72, 7.23, 124.80 ppm): 5 chemical-shift based assignments, quality = 0.682, support = 0.02, residual support = 0.02: QD1 LEU 98 - HH2 TRP 87 13.45 +/- 1.01 55.168% * 30.8031% (0.76 0.02 0.02) = 71.804% kept QG2 THR 46 - HH2 TRP 87 15.51 +/- 0.44 23.526% * 10.0504% (0.25 0.02 0.02) = 9.991% kept QD1 ILE 19 - HH2 TRP 87 18.89 +/- 1.73 8.562% * 22.8195% (0.57 0.02 0.02) = 8.256% kept QD2 LEU 104 - HH2 TRP 87 19.28 +/- 1.19 6.551% * 29.2682% (0.73 0.02 0.02) = 8.102% kept QG2 VAL 18 - HH2 TRP 87 19.44 +/- 0.81 6.193% * 7.0588% (0.18 0.02 0.02) = 1.847% kept Distance limit 4.08 A violated in 20 structures by 8.04 A, eliminated. Peak unassigned. Peak 219 (4.35, 7.71, 120.66 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 3.48, residual support = 69.9: T HA TRP 87 - HE3 TRP 87 3.21 +/- 0.03 99.999% * 99.8092% (0.80 10.00 3.48 69.86) = 100.000% kept HA PHE 59 - HE3 TRP 87 26.01 +/- 0.76 0.000% * 0.1203% (0.97 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HE3 TRP 87 28.15 +/- 1.39 0.000% * 0.0512% (0.41 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HE3 TRP 87 24.04 +/- 0.94 0.001% * 0.0192% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 220 (3.41, 7.71, 120.66 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.19, residual support = 69.9: O T HB2 TRP 87 - HE3 TRP 87 2.52 +/- 0.01 100.000% * 99.0099% (1.00 10.00 3.19 69.86) = 100.000% kept T HB2 PHE 60 - HE3 TRP 87 22.32 +/- 0.69 0.000% * 0.9901% (1.00 10.00 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 221 (0.96, 7.71, 120.66 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 0.0197, residual support = 0.0197: T QD1 ILE 103 - HE3 TRP 87 13.55 +/- 0.77 56.017% * 76.5748% (0.95 10.00 0.02 0.02) = 97.202% kept QG2 ILE 103 - HE3 TRP 87 15.75 +/- 0.91 22.995% * 2.2507% (0.28 1.00 0.02 0.02) = 1.173% kept QD2 LEU 71 - HE3 TRP 87 21.74 +/- 1.43 3.742% * 7.0218% (0.87 1.00 0.02 0.02) = 0.595% HG3 LYS+ 74 - HE3 TRP 87 19.92 +/- 0.80 5.979% * 3.0381% (0.38 1.00 0.02 0.02) = 0.412% QG2 ILE 119 - HE3 TRP 87 24.51 +/- 0.64 1.617% * 8.0949% (1.00 1.00 0.02 0.02) = 0.297% QD2 LEU 40 - HE3 TRP 87 19.29 +/- 0.66 6.919% * 1.4177% (0.18 1.00 0.02 0.02) = 0.222% QD1 LEU 67 - HE3 TRP 87 22.53 +/- 0.65 2.733% * 1.6020% (0.20 1.00 0.02 0.02) = 0.099% Distance limit 4.57 A violated in 20 structures by 8.22 A, eliminated. Peak unassigned. Peak 222 (4.35, 7.75, 128.42 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 4.26, residual support = 69.9: HA TRP 87 - HD1 TRP 87 4.62 +/- 0.02 99.980% * 99.1105% (0.80 4.26 69.86) = 100.000% kept HA PHE 59 - HD1 TRP 87 22.31 +/- 0.57 0.008% * 0.5609% (0.97 0.02 0.02) = 0.000% HA ASP- 113 - HD1 TRP 87 25.70 +/- 0.90 0.003% * 0.2389% (0.41 0.02 0.02) = 0.000% HA LYS+ 99 - HD1 TRP 87 22.12 +/- 0.50 0.008% * 0.0897% (0.15 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.12 A, kept. Peak 223 (3.79, 7.75, 128.42 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 4.22, residual support = 14.0: T HA VAL 83 - HD1 TRP 87 4.02 +/- 0.05 99.403% * 95.9068% (0.41 10.00 4.22 14.02) = 99.995% kept T HA VAL 24 - HD1 TRP 87 10.29 +/- 1.55 0.588% * 0.8755% (0.38 10.00 0.02 0.02) = 0.005% T HA LYS+ 38 - HD1 TRP 87 24.81 +/- 1.45 0.002% * 2.0922% (0.90 10.00 0.02 0.02) = 0.000% T HA GLU- 100 - HD1 TRP 87 23.54 +/- 1.02 0.003% * 1.0459% (0.45 10.00 0.02 0.02) = 0.000% HD2 PRO 58 - HD1 TRP 87 21.54 +/- 0.85 0.004% * 0.0796% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 224 (3.41, 7.75, 128.42 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.94, residual support = 69.9: O HB2 TRP 87 - HD1 TRP 87 3.84 +/- 0.01 99.991% * 95.1667% (1.00 1.00 3.94 69.86) = 100.000% kept T HB2 PHE 60 - HD1 TRP 87 18.10 +/- 0.55 0.009% * 4.8333% (1.00 10.00 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 225 (2.94, 7.75, 128.42 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 3.6, residual support = 22.4: T HB2 ASP- 86 - HD1 TRP 87 3.39 +/- 0.16 99.909% * 98.2033% (1.00 10.00 3.60 22.41) = 100.000% kept T HB2 ASN 28 - HD1 TRP 87 14.87 +/- 1.54 0.019% * 0.8221% (0.84 10.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HD1 TRP 87 11.59 +/- 0.30 0.067% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% T HB2 ASN 35 - HD1 TRP 87 21.67 +/- 1.28 0.002% * 0.7881% (0.80 10.00 0.02 0.02) = 0.000% QE LYS+ 33 - HD1 TRP 87 21.28 +/- 1.33 0.002% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HD1 TRP 87 24.45 +/- 0.75 0.001% * 0.0931% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 226 (2.48, 7.75, 128.42 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 3.47, residual support = 69.9: O HB3 TRP 87 - HD1 TRP 87 2.72 +/- 0.01 99.995% * 95.8484% (0.25 3.47 69.86) = 100.000% kept HG3 MET 96 - HD1 TRP 87 14.28 +/- 0.60 0.005% * 1.2546% (0.57 0.02 0.02) = 0.000% HG2 GLU- 36 - HD1 TRP 87 25.87 +/- 1.35 0.000% * 1.7744% (0.80 0.02 0.02) = 0.000% HB3 ASP- 62 - HD1 TRP 87 24.31 +/- 0.68 0.000% * 0.4385% (0.20 0.02 0.02) = 0.000% HG3 GLN 116 - HD1 TRP 87 27.01 +/- 0.84 0.000% * 0.6840% (0.31 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 227 (0.07, 7.75, 128.42 ppm): 4 chemical-shift based assignments, quality = 0.851, support = 3.06, residual support = 14.9: T QG2 VAL 83 - HD1 TRP 87 2.31 +/- 0.34 34.853% * 89.1875% (0.90 10.00 3.00 14.02) = 81.678% kept QD1 ILE 89 - HD1 TRP 87 2.02 +/- 0.08 65.137% * 10.7050% (0.65 1.00 3.33 18.89) = 18.322% kept QD2 LEU 31 - HD1 TRP 87 12.30 +/- 1.02 0.001% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% QG2 VAL 43 - HD1 TRP 87 8.95 +/- 0.58 0.009% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 228 (0.62, 7.75, 128.42 ppm): 3 chemical-shift based assignments, quality = 0.936, support = 1.14, residual support = 18.7: T QG2 ILE 89 - HD1 TRP 87 3.97 +/- 0.03 68.838% * 90.6475% (0.95 10.00 1.12 18.89) = 95.560% kept QG1 VAL 83 - HD1 TRP 87 4.57 +/- 0.36 31.158% * 9.3050% (0.73 1.00 1.50 14.02) = 4.440% kept QD1 LEU 104 - HD1 TRP 87 20.29 +/- 0.49 0.004% * 0.0475% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 229 (0.56, 7.61, 114.70 ppm): 16 chemical-shift based assignments, quality = 0.379, support = 0.0197, residual support = 0.0197: QD1 LEU 80 - HZ2 TRP 87 8.86 +/- 1.59 11.365% * 12.6544% (0.53 0.02 0.02) = 47.236% kept QD2 LEU 80 - HZ2 TRP 87 7.59 +/- 1.27 25.144% * 3.7111% (0.15 0.02 0.02) = 30.647% kept QD1 LEU 73 - HZ2 TRP 87 11.44 +/- 1.16 1.739% * 10.7834% (0.45 0.02 0.02) = 6.159% kept QD2 LEU 98 - HZ2 TRP 87 12.45 +/- 0.81 1.247% * 12.6544% (0.53 0.02 0.02) = 5.183% kept QG2 VAL 41 - HZ2 TRP 87 13.56 +/- 1.11 0.660% * 17.4655% (0.73 0.02 0.02) = 3.784% kept QD2 LEU 115 - HN ILE 56 6.63 +/- 0.22 46.304% * 0.1828% (0.01 0.02 0.02) = 2.780% kept QD2 LEU 63 - HN ILE 56 10.15 +/- 1.19 5.391% * 1.0232% (0.04 0.02 0.02) = 1.812% kept QD1 LEU 63 - HN ILE 56 9.26 +/- 0.56 6.784% * 0.4680% (0.02 0.02 0.02) = 1.043% kept QD2 LEU 63 - HZ2 TRP 87 19.37 +/- 0.68 0.081% * 23.5760% (0.98 0.02 0.02) = 0.626% QD1 LEU 63 - HZ2 TRP 87 17.56 +/- 0.42 0.140% * 10.7834% (0.45 0.02 0.02) = 0.497% QD2 LEU 115 - HZ2 TRP 87 21.69 +/- 0.88 0.042% * 4.2123% (0.18 0.02 0.02) = 0.058% QG2 VAL 41 - HN ILE 56 16.49 +/- 0.54 0.206% * 0.7580% (0.03 0.02 0.02) = 0.051% QD1 LEU 73 - HN ILE 56 15.65 +/- 0.63 0.278% * 0.4680% (0.02 0.02 0.02) = 0.043% QD2 LEU 98 - HN ILE 56 16.56 +/- 0.65 0.195% * 0.5492% (0.02 0.02 0.02) = 0.035% QD1 LEU 80 - HN ILE 56 16.99 +/- 1.28 0.195% * 0.5492% (0.02 0.02 0.02) = 0.035% QD2 LEU 80 - HN ILE 56 16.07 +/- 0.69 0.228% * 0.1611% (0.01 0.02 0.02) = 0.012% Distance limit 4.79 A violated in 15 structures by 0.99 A, eliminated. Peak unassigned. Peak 230 (0.03, 7.61, 114.70 ppm): 4 chemical-shift based assignments, quality = 0.377, support = 0.0199, residual support = 0.0199: QG2 VAL 43 - HZ2 TRP 87 9.60 +/- 0.50 47.286% * 71.3019% (0.45 0.02 0.02) = 76.223% kept QD1 LEU 31 - HZ2 TRP 87 9.92 +/- 1.11 41.537% * 24.5388% (0.15 0.02 0.02) = 23.043% kept QG2 VAL 43 - HN ILE 56 12.64 +/- 0.61 10.145% * 3.0944% (0.02 0.02 0.02) = 0.710% QD1 LEU 31 - HN ILE 56 18.39 +/- 0.58 1.032% * 1.0649% (0.01 0.02 0.02) = 0.025% Distance limit 4.47 A violated in 20 structures by 4.17 A, eliminated. Peak unassigned. Peak 231 (4.57, 7.11, 121.95 ppm): 7 chemical-shift based assignments, quality = 0.768, support = 1.65, residual support = 43.2: HA TRP 49 - HE3 TRP 49 4.52 +/- 0.33 39.753% * 62.1624% (0.69 2.19 76.75) = 54.980% kept HA CYS 50 - HE3 TRP 49 4.44 +/- 1.32 57.072% * 35.4203% (0.87 0.99 2.34) = 44.976% kept HA ALA 47 - HE3 TRP 49 7.15 +/- 0.70 3.023% * 0.6303% (0.76 0.02 15.39) = 0.042% HA1 GLY 109 - HE3 TRP 49 12.48 +/- 1.29 0.106% * 0.6889% (0.84 0.02 0.02) = 0.002% HA VAL 108 - HE3 TRP 49 14.54 +/- 1.04 0.041% * 0.5335% (0.65 0.02 0.02) = 0.000% HA CYS 21 - HE3 TRP 49 20.94 +/- 1.01 0.005% * 0.4014% (0.49 0.02 0.02) = 0.000% HA LYS+ 102 - HE3 TRP 49 29.98 +/- 0.80 0.001% * 0.1632% (0.20 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.01 A, kept. Peak 232 (7.36, 7.11, 121.95 ppm): 6 chemical-shift based assignments, quality = 0.996, support = 0.02, residual support = 76.6: HD1 TRP 49 - HE3 TRP 49 5.08 +/- 0.00 99.489% * 23.6887% (1.00 0.02 76.75) = 99.782% kept QE PHE 95 - HE3 TRP 49 12.81 +/- 1.02 0.444% * 8.9104% (0.38 0.02 0.02) = 0.167% HD2 HIS 22 - HE3 TRP 49 19.51 +/- 1.62 0.036% * 23.2713% (0.98 0.02 0.02) = 0.035% HN THR 23 - HE3 TRP 49 20.65 +/- 1.24 0.024% * 9.7604% (0.41 0.02 0.02) = 0.010% HN LEU 67 - HE3 TRP 49 26.35 +/- 1.08 0.005% * 19.0107% (0.80 0.02 0.02) = 0.004% HD21 ASN 35 - HE3 TRP 49 31.87 +/- 1.23 0.002% * 15.3585% (0.65 0.02 0.02) = 0.001% Distance limit 3.95 A violated in 20 structures by 1.14 A, eliminated. Peak unassigned. Peak 233 (7.34, 7.18, 125.21 ppm): 8 chemical-shift based assignments, quality = 0.824, support = 0.0198, residual support = 74.4: HD1 TRP 49 - HH2 TRP 49 6.66 +/- 0.00 95.361% * 16.7579% (0.84 0.02 76.75) = 96.883% kept QE PHE 95 - HH2 TRP 49 12.95 +/- 1.08 2.044% * 15.3326% (0.76 0.02 0.02) = 1.900% kept QD PHE 55 - HH2 TRP 49 13.19 +/- 1.55 2.069% * 6.8436% (0.34 0.02 0.02) = 0.858% HN THR 23 - HH2 TRP 49 20.32 +/- 1.51 0.133% * 16.0651% (0.80 0.02 0.02) = 0.130% HD2 HIS 22 - HH2 TRP 49 20.07 +/- 1.90 0.154% * 13.7814% (0.69 0.02 0.02) = 0.129% HE3 TRP 27 - HH2 TRP 49 18.98 +/- 1.59 0.206% * 5.5782% (0.28 0.02 0.02) = 0.070% HN LEU 67 - HH2 TRP 49 27.15 +/- 0.98 0.021% * 20.0629% (1.00 0.02 0.02) = 0.026% HD21 ASN 35 - HH2 TRP 49 30.42 +/- 1.67 0.011% * 5.5782% (0.28 0.02 0.02) = 0.004% Distance limit 3.87 A violated in 20 structures by 2.77 A, eliminated. Peak unassigned. Peak 234 (4.57, 7.35, 128.88 ppm): 7 chemical-shift based assignments, quality = 0.707, support = 3.88, residual support = 67.4: HA TRP 49 - HD1 TRP 49 4.10 +/- 0.35 79.807% * 43.9314% (0.69 4.10 76.75) = 86.670% kept HA CYS 50 - HD1 TRP 49 6.49 +/- 0.91 9.334% * 40.2612% (0.87 2.97 2.34) = 9.290% kept HA ALA 47 - HD1 TRP 49 5.91 +/- 0.63 10.800% * 15.1309% (0.76 1.27 15.39) = 4.039% kept HA1 GLY 109 - HD1 TRP 49 15.55 +/- 1.03 0.030% * 0.2608% (0.84 0.02 0.02) = 0.000% HA VAL 108 - HD1 TRP 49 16.76 +/- 0.90 0.019% * 0.2020% (0.65 0.02 0.02) = 0.000% HA CYS 21 - HD1 TRP 49 18.83 +/- 1.18 0.010% * 0.1520% (0.49 0.02 0.02) = 0.000% HA LYS+ 102 - HD1 TRP 49 30.65 +/- 0.87 0.000% * 0.0618% (0.20 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 235 (0.69, 7.13, 121.44 ppm): 2 chemical-shift based assignments, quality = 0.642, support = 0.02, residual support = 0.02: QD1 LEU 98 - HZ3 TRP 87 14.32 +/- 1.04 79.987% * 31.1453% (0.45 0.02 0.02) = 64.385% kept QG2 ILE 19 - HZ3 TRP 87 18.37 +/- 1.57 20.013% * 68.8547% (0.99 0.02 0.02) = 35.615% kept Distance limit 4.69 A violated in 20 structures by 9.08 A, eliminated. Peak unassigned. Peak 236 (0.98, 7.13, 121.44 ppm): 8 chemical-shift based assignments, quality = 0.714, support = 0.0199, residual support = 0.0199: QD1 ILE 103 - HZ3 TRP 87 13.39 +/- 1.03 43.717% * 11.2532% (0.65 0.02 0.02) = 45.922% kept QG2 ILE 103 - HZ3 TRP 87 15.78 +/- 1.24 16.462% * 16.4554% (0.95 0.02 0.02) = 25.287% kept HB VAL 75 - HZ3 TRP 87 14.63 +/- 0.56 26.456% * 4.3376% (0.25 0.02 0.02) = 10.712% kept QD2 LEU 40 - HZ3 TRP 87 19.27 +/- 0.68 4.854% * 14.5299% (0.84 0.02 0.02) = 6.583% kept HG3 LYS+ 74 - HZ3 TRP 87 21.02 +/- 0.85 3.032% * 17.2415% (0.99 0.02 0.02) = 4.880% kept QD2 LEU 71 - HZ3 TRP 87 21.66 +/- 1.61 2.777% * 13.2941% (0.76 0.02 0.02) = 3.446% kept QD1 LEU 67 - HZ3 TRP 87 22.84 +/- 0.74 1.767% * 15.0893% (0.87 0.02 0.02) = 2.489% kept QG2 ILE 119 - HZ3 TRP 87 25.29 +/- 0.73 0.935% * 7.7989% (0.45 0.02 0.02) = 0.681% Distance limit 4.93 A violated in 20 structures by 6.68 A, eliminated. Peak unassigned. Peak 237 (1.82, 7.13, 121.44 ppm): 10 chemical-shift based assignments, quality = 0.803, support = 0.0198, residual support = 0.0198: HG12 ILE 103 - HZ3 TRP 87 17.50 +/- 1.02 32.130% * 11.3326% (0.76 0.02 0.02) = 31.701% kept HG2 PRO 93 - HZ3 TRP 87 19.77 +/- 1.55 16.895% * 14.0274% (0.95 0.02 0.02) = 20.633% kept HB VAL 41 - HZ3 TRP 87 19.92 +/- 1.80 16.866% * 13.2989% (0.90 0.02 0.02) = 19.529% kept QB LYS+ 102 - HZ3 TRP 87 20.37 +/- 0.91 12.824% * 11.3326% (0.76 0.02 0.02) = 12.653% kept HB3 PRO 52 - HZ3 TRP 87 22.38 +/- 2.18 8.656% * 7.2180% (0.49 0.02 0.02) = 5.439% kept HB2 LEU 71 - HZ3 TRP 87 23.38 +/- 1.85 6.442% * 8.9941% (0.61 0.02 0.02) = 5.044% kept QB LYS+ 66 - HZ3 TRP 87 27.52 +/- 0.70 2.105% * 14.6976% (0.99 0.02 0.02) = 2.693% kept QB LYS+ 65 - HZ3 TRP 87 28.15 +/- 0.53 1.836% * 9.5928% (0.65 0.02 0.02) = 1.533% kept HG LEU 123 - HZ3 TRP 87 32.58 +/- 0.91 0.761% * 7.2180% (0.49 0.02 0.02) = 0.478% HB3 GLN 17 - HZ3 TRP 87 29.46 +/- 1.42 1.486% * 2.2880% (0.15 0.02 0.02) = 0.296% Distance limit 4.96 A violated in 20 structures by 9.52 A, eliminated. Peak unassigned. Peak 239 (9.86, 7.02, 132.19 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 3.87, residual support = 73.5: HN PHE 95 - QD PHE 95 3.42 +/- 0.36 100.000% *100.0000% (0.61 3.87 73.54) = 100.000% kept Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 240 (5.96, 7.02, 132.19 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.44, residual support = 73.5: T HA PHE 95 - QD PHE 95 2.08 +/- 0.37 100.000% *100.0000% (0.98 10.00 3.44 73.54) = 100.000% kept Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 241 (4.29, 7.02, 132.19 ppm): 12 chemical-shift based assignments, quality = 0.897, support = 2.0, residual support = 4.72: HA ASP- 44 - QD PHE 95 2.50 +/- 0.76 99.809% * 93.1915% (0.90 2.00 4.72) = 99.999% kept HA ILE 103 - QD PHE 95 10.77 +/- 0.31 0.084% * 0.7546% (0.73 0.02 0.02) = 0.001% HB THR 77 - QD PHE 95 11.53 +/- 0.57 0.027% * 0.8679% (0.84 0.02 0.02) = 0.000% HA LEU 104 - QD PHE 95 11.92 +/- 0.32 0.041% * 0.2889% (0.28 0.02 0.02) = 0.000% HA1 GLY 51 - QD PHE 95 13.21 +/- 0.48 0.018% * 0.2056% (0.20 0.02 0.02) = 0.000% HA THR 39 - QD PHE 95 15.91 +/- 0.54 0.008% * 0.2889% (0.28 0.02 0.02) = 0.000% HA GLU- 79 - QD PHE 95 14.96 +/- 0.76 0.006% * 0.3545% (0.34 0.02 0.02) = 0.000% HA SER 85 - QD PHE 95 18.10 +/- 0.42 0.002% * 0.8679% (0.84 0.02 0.02) = 0.000% HA ASP- 86 - QD PHE 95 18.58 +/- 0.50 0.002% * 0.7546% (0.73 0.02 0.02) = 0.000% HA GLU- 14 - QD PHE 95 19.83 +/- 0.79 0.002% * 0.6722% (0.65 0.02 0.02) = 0.000% HA ALA 12 - QD PHE 95 24.71 +/- 1.00 0.001% * 0.7941% (0.76 0.02 0.02) = 0.000% HA MET 11 - QD PHE 95 26.83 +/- 1.52 0.000% * 0.9592% (0.92 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.01 A, kept. Peak 242 (3.19, 7.02, 132.19 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 3.0, residual support = 73.5: O T HB2 PHE 95 - QD PHE 95 2.46 +/- 0.11 100.000% *100.0000% (0.97 10.00 3.00 73.54) = 100.000% kept Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 243 (2.54, 7.02, 132.19 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 3.31, residual support = 73.5: O T HB3 PHE 95 - QD PHE 95 2.67 +/- 0.12 99.942% * 99.8712% (0.99 10.00 3.31 73.54) = 100.000% kept HG2 GLN 116 - QD PHE 95 9.42 +/- 0.50 0.057% * 0.1008% (1.00 1.00 0.02 0.02) = 0.000% HG2 GLU- 25 - QD PHE 95 19.91 +/- 0.71 0.001% * 0.0280% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 244 (2.40, 7.02, 132.19 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 3.85, residual support = 45.5: T HB VAL 107 - QD PHE 95 2.00 +/- 0.43 99.739% * 99.7392% (0.92 10.00 3.85 45.55) = 100.000% kept HB3 PHE 45 - QD PHE 95 6.70 +/- 0.71 0.190% * 0.0568% (0.53 1.00 0.02 1.89) = 0.000% QE LYS+ 112 - QD PHE 95 7.75 +/- 0.53 0.067% * 0.0568% (0.53 1.00 0.02 0.02) = 0.000% QG GLU- 79 - QD PHE 95 12.51 +/- 0.94 0.003% * 0.0568% (0.53 1.00 0.02 0.02) = 0.000% QG GLN 32 - QD PHE 95 17.36 +/- 0.79 0.001% * 0.0902% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 245 (1.36, 7.02, 132.19 ppm): 16 chemical-shift based assignments, quality = 0.766, support = 0.741, residual support = 4.61: HB3 ASP- 44 - QD PHE 95 2.61 +/- 0.75 91.933% * 40.0303% (0.76 0.75 4.72) = 96.799% kept HB3 PRO 93 - QD PHE 95 5.05 +/- 0.61 4.021% * 16.5640% (1.00 0.24 0.02) = 1.752% kept HB2 LEU 63 - QD PHE 95 6.04 +/- 0.44 1.586% * 33.8849% (0.65 0.75 2.64) = 1.413% kept HB VAL 42 - QD PHE 95 7.10 +/- 0.65 1.637% * 0.4311% (0.31 0.02 1.49) = 0.019% HG3 LYS+ 106 - QD PHE 95 8.27 +/- 0.28 0.270% * 0.8472% (0.61 0.02 0.02) = 0.006% HG LEU 98 - QD PHE 95 9.76 +/- 0.97 0.149% * 1.3480% (0.97 0.02 0.02) = 0.005% HG2 LYS+ 111 - QD PHE 95 8.46 +/- 0.46 0.197% * 0.4311% (0.31 0.02 0.02) = 0.002% HB2 LYS+ 112 - QD PHE 95 9.94 +/- 0.31 0.084% * 0.6799% (0.49 0.02 0.02) = 0.002% HB3 LEU 73 - QD PHE 95 10.07 +/- 0.38 0.050% * 0.5242% (0.38 0.02 0.02) = 0.001% QB ALA 84 - QD PHE 95 12.31 +/- 0.40 0.018% * 1.3937% (1.00 0.02 0.02) = 0.001% QB ALA 124 - QD PHE 95 13.13 +/- 0.60 0.015% * 1.2527% (0.90 0.02 0.02) = 0.001% HG3 LYS+ 65 - QD PHE 95 12.47 +/- 0.60 0.019% * 0.4311% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD PHE 95 16.35 +/- 1.03 0.008% * 0.5742% (0.41 0.02 0.02) = 0.000% HB3 LEU 80 - QD PHE 95 14.28 +/- 0.85 0.006% * 0.7349% (0.53 0.02 0.02) = 0.000% HB2 LEU 31 - QD PHE 95 15.25 +/- 0.56 0.006% * 0.5242% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD PHE 95 17.68 +/- 0.76 0.003% * 0.3483% (0.25 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 246 (1.15, 7.02, 132.19 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.86, residual support = 45.5: T QG2 VAL 107 - QD PHE 95 2.05 +/- 0.32 99.972% * 99.7831% (0.99 10.00 3.86 45.55) = 100.000% kept HG13 ILE 103 - QD PHE 95 9.69 +/- 0.34 0.015% * 0.0806% (0.80 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD PHE 95 11.37 +/- 0.49 0.006% * 0.0873% (0.87 1.00 0.02 0.02) = 0.000% QB ALA 20 - QD PHE 95 10.78 +/- 0.57 0.007% * 0.0490% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 247 (0.59, 7.02, 132.19 ppm): 7 chemical-shift based assignments, quality = 0.903, support = 1.06, residual support = 2.85: QD1 LEU 63 - QD PHE 95 3.64 +/- 0.45 74.442% * 19.8731% (0.90 1.00 1.31 2.64) = 70.494% kept T QD2 LEU 115 - QD PHE 95 5.55 +/- 0.46 7.347% * 75.3459% (0.99 10.00 0.45 3.42) = 26.378% kept QD2 LEU 63 - QD PHE 95 5.02 +/- 0.71 17.519% * 3.7354% (0.31 1.00 0.71 2.64) = 3.118% kept QD1 LEU 73 - QD PHE 95 9.08 +/- 0.67 0.384% * 0.3037% (0.90 1.00 0.02 0.02) = 0.006% QD1 LEU 104 - QD PHE 95 10.48 +/- 0.48 0.139% * 0.2829% (0.84 1.00 0.02 0.02) = 0.002% QD2 LEU 80 - QD PHE 95 11.25 +/- 0.56 0.096% * 0.3319% (0.98 1.00 0.02 0.02) = 0.002% QG1 VAL 83 - QD PHE 95 11.92 +/- 0.66 0.072% * 0.1271% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 248 (0.38, 7.02, 132.19 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 0.75, residual support = 1.49: T QG1 VAL 42 - QD PHE 95 4.23 +/- 0.61 94.479% * 96.6236% (0.65 10.00 0.75 1.49) = 99.943% kept T QB ALA 47 - QD PHE 95 8.87 +/- 0.46 1.470% * 3.0439% (0.76 10.00 0.02 0.02) = 0.049% QB ALA 64 - QD PHE 95 7.87 +/- 0.42 2.706% * 0.2096% (0.53 1.00 0.02 0.02) = 0.006% HG2 LYS+ 112 - QD PHE 95 9.04 +/- 0.77 1.345% * 0.1229% (0.31 1.00 0.02 0.02) = 0.002% Distance limit 4.18 A violated in 0 structures by 0.25 A, kept. Peak 249 (3.70, 6.83, 120.22 ppm): 7 chemical-shift based assignments, quality = 0.703, support = 3.31, residual support = 5.49: HA ILE 119 - HD2 HIS 122 3.16 +/- 0.59 87.109% * 45.7452% (0.73 3.09 5.63) = 85.317% kept HA THR 118 - HD2 HIS 122 4.64 +/- 0.21 12.857% * 53.3370% (0.57 4.62 4.64) = 14.683% kept HD3 PRO 58 - HD2 HIS 122 12.97 +/- 0.53 0.022% * 0.1260% (0.31 0.02 0.02) = 0.000% HA2 GLY 109 - HD2 HIS 122 15.91 +/- 0.49 0.008% * 0.1135% (0.28 0.02 0.02) = 0.000% HA VAL 75 - HD2 HIS 122 18.37 +/- 0.48 0.003% * 0.2311% (0.57 0.02 0.02) = 0.000% HA ALA 84 - HD2 HIS 122 24.73 +/- 0.65 0.001% * 0.1830% (0.45 0.02 0.02) = 0.000% HB2 TRP 49 - HD2 HIS 122 25.79 +/- 0.93 0.000% * 0.2641% (0.65 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 250 (3.47, 6.83, 120.22 ppm): 4 chemical-shift based assignments, quality = 0.487, support = 3.79, residual support = 72.2: O T HB2 HIS 122 - HD2 HIS 122 3.91 +/- 0.07 99.879% * 99.7225% (0.49 10.00 3.79 72.20) = 100.000% kept HA LYS+ 112 - HD2 HIS 122 12.40 +/- 0.49 0.101% * 0.1566% (0.76 1.00 0.02 0.02) = 0.000% HB THR 46 - HD2 HIS 122 16.47 +/- 0.52 0.018% * 0.0511% (0.25 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - HD2 HIS 122 25.13 +/- 0.52 0.001% * 0.0699% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 251 (2.76, 6.83, 120.22 ppm): 4 chemical-shift based assignments, quality = 0.962, support = 3.86, residual support = 72.0: O T HB3 HIS 122 - HD2 HIS 122 2.85 +/- 0.07 93.472% * 85.7994% (0.97 10.00 3.85 72.20) = 98.863% kept QE LYS+ 121 - HD2 HIS 122 5.98 +/- 1.32 6.527% * 14.1305% (0.69 1.00 4.63 51.81) = 1.137% kept HG2 GLN 30 - HD2 HIS 122 19.89 +/- 0.69 0.001% * 0.0198% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HD2 HIS 122 25.04 +/- 0.75 0.000% * 0.0503% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 252 (1.88, 6.83, 120.22 ppm): 13 chemical-shift based assignments, quality = 0.367, support = 0.0196, residual support = 0.0196: HB3 ASP- 105 - HD2 HIS 122 5.63 +/- 1.00 89.718% * 4.4223% (0.34 0.02 0.02) = 85.367% kept QB LYS+ 106 - HD2 HIS 122 9.64 +/- 0.67 3.938% * 8.3868% (0.65 0.02 0.02) = 7.107% kept HG3 PRO 68 - HD2 HIS 122 11.74 +/- 1.64 3.504% * 3.2327% (0.25 0.02 0.02) = 2.437% kept HB ILE 56 - HD2 HIS 122 13.94 +/- 0.58 0.566% * 12.7077% (0.98 0.02 0.02) = 1.548% kept HB3 PRO 58 - HD2 HIS 122 13.39 +/- 0.82 0.828% * 7.8633% (0.61 0.02 0.02) = 1.402% kept HB3 LYS+ 38 - HD2 HIS 122 15.59 +/- 1.63 0.293% * 12.9357% (1.00 0.02 0.02) = 0.815% HB ILE 103 - HD2 HIS 122 12.87 +/- 0.88 0.692% * 3.6046% (0.28 0.02 0.02) = 0.537% HB3 GLN 30 - HD2 HIS 122 17.84 +/- 0.73 0.117% * 11.9677% (0.92 0.02 0.02) = 0.301% QB LYS+ 33 - HD2 HIS 122 16.86 +/- 0.98 0.182% * 5.8124% (0.45 0.02 0.02) = 0.228% HB2 MET 92 - HD2 HIS 122 19.17 +/- 0.59 0.075% * 10.3811% (0.80 0.02 0.02) = 0.167% HG2 ARG+ 54 - HD2 HIS 122 20.24 +/- 0.72 0.062% * 4.0014% (0.31 0.02 0.02) = 0.053% QB LYS+ 81 - HD2 HIS 122 26.40 +/- 0.49 0.011% * 7.8633% (0.61 0.02 0.02) = 0.019% HB3 GLN 90 - HD2 HIS 122 25.81 +/- 0.55 0.013% * 6.8209% (0.53 0.02 0.02) = 0.019% Distance limit 4.44 A violated in 15 structures by 1.16 A, eliminated. Peak unassigned. Peak 253 (1.67, 6.83, 120.22 ppm): 11 chemical-shift based assignments, quality = 0.918, support = 5.7, residual support = 51.6: HB2 LYS+ 121 - HD2 HIS 122 3.70 +/- 0.32 96.638% * 68.8013% (0.92 5.72 51.81) = 98.652% kept HB2 LEU 123 - HD2 HIS 122 6.73 +/- 0.45 3.045% * 29.8276% (0.53 4.35 38.95) = 1.347% kept QD LYS+ 65 - HD2 HIS 122 12.38 +/- 0.82 0.091% * 0.2466% (0.95 0.02 0.02) = 0.000% QD LYS+ 38 - HD2 HIS 122 14.91 +/- 2.02 0.038% * 0.2601% (1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HD2 HIS 122 14.09 +/- 1.10 0.043% * 0.1992% (0.76 0.02 0.02) = 0.000% HD2 LYS+ 74 - HD2 HIS 122 13.96 +/- 0.61 0.041% * 0.0978% (0.38 0.02 0.02) = 0.000% QB ALA 57 - HD2 HIS 122 13.09 +/- 0.50 0.060% * 0.0402% (0.15 0.02 0.02) = 0.000% HD2 LYS+ 111 - HD2 HIS 122 15.08 +/- 0.73 0.024% * 0.0725% (0.28 0.02 0.02) = 0.000% HG3 PRO 93 - HD2 HIS 122 17.05 +/- 0.44 0.011% * 0.1476% (0.57 0.02 0.02) = 0.000% HB VAL 83 - HD2 HIS 122 23.60 +/- 0.91 0.002% * 0.2555% (0.98 0.02 0.02) = 0.000% HB3 MET 92 - HD2 HIS 122 18.36 +/- 0.76 0.007% * 0.0516% (0.20 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 254 (1.53, 6.83, 120.22 ppm): 9 chemical-shift based assignments, quality = 0.912, support = 4.85, residual support = 51.8: HB3 LYS+ 121 - HD2 HIS 122 4.13 +/- 0.69 69.830% * 71.5180% (1.00 4.78 51.81) = 86.959% kept HD2 LYS+ 121 - HD2 HIS 122 4.99 +/- 1.40 27.574% * 27.1394% (0.34 5.31 51.81) = 13.031% kept QD LYS+ 66 - HD2 HIS 122 8.05 +/- 1.03 1.507% * 0.2178% (0.73 0.02 0.02) = 0.006% HG LEU 104 - HD2 HIS 122 8.42 +/- 0.74 0.848% * 0.2992% (1.00 0.02 0.02) = 0.004% HB3 LYS+ 111 - HD2 HIS 122 12.51 +/- 0.51 0.081% * 0.2894% (0.97 0.02 0.02) = 0.000% HD3 LYS+ 74 - HD2 HIS 122 14.70 +/- 0.97 0.036% * 0.2837% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 65 - HD2 HIS 122 12.26 +/- 0.72 0.107% * 0.0834% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 33 - HD2 HIS 122 19.18 +/- 1.63 0.008% * 0.1023% (0.34 0.02 0.02) = 0.000% QG2 THR 26 - HD2 HIS 122 18.46 +/- 0.39 0.008% * 0.0668% (0.22 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.01 A, kept. Peak 255 (0.98, 6.83, 120.22 ppm): 8 chemical-shift based assignments, quality = 0.301, support = 1.0, residual support = 4.92: QG2 ILE 119 - HD2 HIS 122 4.86 +/- 0.65 34.237% * 50.3500% (0.18 1.00 1.19 5.63) = 84.445% kept QD1 LEU 67 - HD2 HIS 122 5.29 +/- 2.47 54.837% * 4.8374% (1.00 1.00 0.02 1.29) = 12.995% kept QD2 LEU 40 - HD2 HIS 122 6.08 +/- 0.64 9.774% * 4.8482% (1.00 1.00 0.02 0.02) = 2.321% kept QG2 ILE 103 - HD2 HIS 122 9.22 +/- 0.81 0.801% * 4.6788% (0.97 1.00 0.02 0.02) = 0.183% T HB VAL 75 - HD2 HIS 122 16.42 +/- 0.57 0.019% * 27.4481% (0.57 10.00 0.02 0.02) = 0.026% QD1 ILE 103 - HD2 HIS 122 11.38 +/- 0.77 0.217% * 1.4964% (0.31 1.00 0.02 0.02) = 0.016% QD2 LEU 71 - HD2 HIS 122 12.43 +/- 0.47 0.097% * 1.9931% (0.41 1.00 0.02 0.02) = 0.009% HG3 LYS+ 74 - HD2 HIS 122 16.41 +/- 0.70 0.018% * 4.3480% (0.90 1.00 0.02 0.02) = 0.004% Distance limit 4.37 A violated in 0 structures by 0.01 A, kept. Peak 257 (0.84, 6.83, 120.22 ppm): 6 chemical-shift based assignments, quality = 0.486, support = 4.61, residual support = 38.9: QD1 LEU 123 - HD2 HIS 122 4.22 +/- 0.38 82.413% * 53.3874% (0.49 4.65 38.95) = 95.248% kept QD2 LEU 123 - HD2 HIS 122 6.78 +/- 0.42 4.722% * 45.7637% (0.49 3.98 38.95) = 4.678% kept HB3 LEU 104 - HD2 HIS 122 7.01 +/- 0.85 6.576% * 0.3944% (0.84 0.02 0.02) = 0.056% QG1 VAL 70 - HD2 HIS 122 6.73 +/- 0.48 5.939% * 0.1313% (0.28 0.02 0.02) = 0.017% QD1 LEU 71 - HD2 HIS 122 12.97 +/- 0.72 0.110% * 0.2298% (0.49 0.02 0.02) = 0.001% QG1 VAL 18 - HD2 HIS 122 11.53 +/- 1.01 0.240% * 0.0934% (0.20 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.03 A, kept. Peak 258 (0.24, 6.83, 120.22 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 1.37, residual support = 4.64: T QG2 THR 118 - HD2 HIS 122 3.11 +/- 0.09 100.000% *100.0000% (0.69 10.00 1.37 4.64) = 100.000% kept Distance limit 3.16 A violated in 0 structures by 0.02 A, kept. Peak 259 (-1.01, 8.33, 138.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 260 (1.38, 7.32, 120.14 ppm): 30 chemical-shift based assignments, quality = 0.928, support = 1.21, residual support = 32.5: HB3 LEU 73 - HE3 TRP 27 3.91 +/- 1.05 80.146% * 78.7008% (0.94 1.22 32.92) = 98.788% kept HG3 LYS+ 65 - HN LEU 67 6.31 +/- 0.54 8.849% * 8.3147% (0.15 0.80 0.02) = 1.152% kept HB3 LYS+ 74 - HE3 TRP 27 7.51 +/- 0.51 2.722% * 0.4215% (0.31 0.02 0.02) = 0.018% HB2 LEU 80 - HE3 TRP 27 7.75 +/- 1.02 3.735% * 0.2392% (0.17 0.02 0.65) = 0.014% HB VAL 42 - HN LEU 67 8.15 +/- 0.72 2.247% * 0.2083% (0.15 0.02 0.02) = 0.007% HB VAL 42 - HE3 TRP 27 10.28 +/- 0.84 0.335% * 1.3387% (0.97 0.02 0.02) = 0.007% HG3 LYS+ 33 - HE3 TRP 27 12.03 +/- 1.24 0.169% * 1.3627% (0.99 0.02 0.02) = 0.004% QB LEU 98 - HE3 TRP 27 10.93 +/- 0.71 0.280% * 0.7732% (0.56 0.02 0.02) = 0.003% QB ALA 84 - HE3 TRP 27 10.58 +/- 0.88 0.473% * 0.2703% (0.20 0.02 0.02) = 0.002% HG LEU 98 - HE3 TRP 27 10.67 +/- 0.90 0.384% * 0.1848% (0.13 0.02 0.02) = 0.001% HG3 LYS+ 106 - HE3 TRP 27 15.21 +/- 0.98 0.045% * 1.0437% (0.76 0.02 0.02) = 0.001% HG3 LYS+ 65 - HE3 TRP 27 18.19 +/- 1.03 0.015% * 1.3387% (0.97 0.02 0.02) = 0.000% HB3 LEU 73 - HN LEU 67 13.86 +/- 0.65 0.086% * 0.2010% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 102 - HE3 TRP 27 18.72 +/- 1.29 0.012% * 1.2607% (0.91 0.02 0.02) = 0.000% HB3 PRO 93 - HE3 TRP 27 14.84 +/- 1.23 0.050% * 0.3041% (0.22 0.02 0.02) = 0.000% QB ALA 12 - HE3 TRP 27 18.23 +/- 2.34 0.013% * 1.1407% (0.83 0.02 0.02) = 0.000% QB LEU 98 - HN LEU 67 13.78 +/- 0.62 0.074% * 0.1203% (0.09 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LEU 67 13.91 +/- 1.69 0.122% * 0.0591% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 67 16.33 +/- 1.44 0.026% * 0.2120% (0.15 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 67 15.86 +/- 1.07 0.027% * 0.1775% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LEU 67 14.50 +/- 0.32 0.052% * 0.0656% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 67 17.01 +/- 1.06 0.021% * 0.1624% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 112 - HE3 TRP 27 23.75 +/- 0.48 0.003% * 1.1846% (0.86 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 67 14.54 +/- 0.99 0.069% * 0.0288% (0.02 0.02 0.02) = 0.000% HD3 LYS+ 121 - HE3 TRP 27 21.38 +/- 1.93 0.005% * 0.3797% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 67 19.35 +/- 0.81 0.009% * 0.1843% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 67 19.85 +/- 0.84 0.008% * 0.1962% (0.14 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 67 17.76 +/- 0.87 0.015% * 0.0473% (0.03 0.02 0.02) = 0.000% QB ALA 84 - HN LEU 67 22.41 +/- 0.33 0.004% * 0.0421% (0.03 0.02 0.02) = 0.000% HB2 LEU 80 - HN LEU 67 22.96 +/- 0.82 0.003% * 0.0372% (0.03 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 1 structures by 0.14 A, kept. Peaks: selected : 244 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 20 with multiple assignment possibilities : 184 with given assignment possibilities : 0 with unique volume contribution : 126 with multiple volume contributions : 78 eliminated by violation filter : 30 Peaks: selected : 244 without assignment : 43 with assignment : 201 with unique assignment : 147 with multiple assignment : 54 with reference assignment : 32 with identical reference assignment : 31 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 169 Atoms with eliminated volume contribution > 2.5: HZ2 TRP 27 3.0 HZ3 TRP 87 4.0 HZ2 TRP 87 3.0 HH2 TRP 87 3.0 QD PHE 97 3.0