- 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 = 0.943, support = 3.35, residual support = 43.9: O HA MET 11 - HN MET 11 2.73 +/- 0.23 96.997% * 66.0371% (0.95 3.37 44.34) = 98.566% kept HA ALA 12 - HN MET 11 5.32 +/- 0.65 2.956% * 31.5316% (0.73 2.10 12.14) = 1.434% kept HA GLU- 14 - HN MET 11 10.55 +/- 1.13 0.046% * 0.2511% (0.61 0.02 0.02) = 0.000% HA GLU- 79 - HN MET 11 28.88 +/- 5.11 0.001% * 0.1554% (0.38 0.02 0.02) = 0.000% HA THR 39 - HN MET 11 22.51 +/- 3.47 0.001% * 0.1278% (0.31 0.02 0.02) = 0.000% HA ASP- 44 - HN MET 11 27.47 +/- 3.37 0.000% * 0.3822% (0.92 0.02 0.02) = 0.000% HB THR 77 - HN MET 11 32.82 +/- 4.40 0.000% * 0.3592% (0.87 0.02 0.02) = 0.000% HA ILE 103 - HN MET 11 31.64 +/- 2.98 0.000% * 0.3164% (0.76 0.02 0.02) = 0.000% HA SER 85 - HN MET 11 36.46 +/- 4.38 0.000% * 0.3592% (0.87 0.02 0.02) = 0.000% HA ASP- 86 - HN MET 11 35.10 +/- 4.22 0.000% * 0.2844% (0.69 0.02 0.02) = 0.000% HA LEU 104 - HN MET 11 33.39 +/- 3.11 0.000% * 0.1032% (0.25 0.02 0.02) = 0.000% HA1 GLY 51 - HN MET 11 37.17 +/- 4.63 0.000% * 0.0922% (0.22 0.02 0.02) = 0.000% Distance limit 3.09 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 = 0.549, support = 2.85, residual support = 12.2: O HA ALA 12 - HN ALA 12 2.65 +/- 0.26 47.588% * 58.8471% (0.71 2.38 12.33) = 57.789% kept O HA MET 11 - HN ALA 12 2.60 +/- 0.12 52.306% * 39.1060% (0.32 3.50 12.14) = 42.210% kept HA GLU- 14 - HN ALA 12 7.82 +/- 1.00 0.105% * 0.4978% (0.72 0.02 0.02) = 0.001% HA ASP- 44 - HN ALA 12 25.18 +/- 2.74 0.000% * 0.2051% (0.30 0.02 0.02) = 0.000% HA ASP- 86 - HN ALA 12 33.19 +/- 4.23 0.000% * 0.4978% (0.72 0.02 0.02) = 0.000% HA LEU 104 - HN ALA 12 31.09 +/- 2.88 0.000% * 0.3813% (0.55 0.02 0.02) = 0.000% HB THR 77 - HN ALA 12 30.95 +/- 3.69 0.000% * 0.1702% (0.25 0.02 0.02) = 0.000% HA ILE 103 - HN ALA 12 29.34 +/- 2.98 0.000% * 0.1244% (0.18 0.02 0.02) = 0.000% HA SER 85 - HN ALA 12 34.61 +/- 4.05 0.000% * 0.1702% (0.25 0.02 0.02) = 0.000% Distance limit 2.98 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 = 0.137, support = 1.71, residual support = 5.18: O HA ALA 12 - HN SER 13 2.47 +/- 0.21 98.389% * 39.2435% (0.14 1.71 5.15) = 97.822% kept HA GLU- 14 - HN SER 13 4.99 +/- 0.53 1.611% * 53.3528% (0.20 1.59 6.66) = 2.178% kept HA PHE 59 - HN SER 13 23.47 +/- 1.69 0.000% * 1.7813% (0.53 0.02 0.02) = 0.000% HA TRP 87 - HN SER 13 31.78 +/- 2.73 0.000% * 3.3187% (0.98 0.02 0.02) = 0.000% HA LEU 104 - HN SER 13 29.06 +/- 2.15 0.000% * 1.7813% (0.53 0.02 0.02) = 0.000% HA ASP- 86 - HN SER 13 31.53 +/- 2.89 0.000% * 0.5224% (0.15 0.02 0.02) = 0.000% Distance limit 3.35 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 = 2.06, residual support = 7.67: O QB SER 13 - HN SER 13 2.91 +/- 0.37 99.977% * 95.3841% (0.87 2.06 7.67) = 100.000% kept HB3 SER 37 - HN SER 13 15.65 +/- 3.00 0.015% * 1.0473% (0.98 0.02 0.02) = 0.000% HB THR 39 - HN SER 13 16.34 +/- 2.62 0.008% * 0.9582% (0.90 0.02 0.02) = 0.000% HB THR 118 - HN SER 13 28.31 +/- 1.69 0.000% * 0.9582% (0.90 0.02 0.02) = 0.000% HB3 SER 82 - HN SER 13 27.31 +/- 2.83 0.000% * 0.6049% (0.57 0.02 0.02) = 0.000% HA ILE 89 - HN SER 13 31.52 +/- 2.59 0.000% * 1.0473% (0.98 0.02 0.02) = 0.000% Distance limit 3.49 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 = 51.2: O HA GLN 17 - HN VAL 18 2.57 +/- 0.05 99.702% * 98.3719% (0.81 5.47 51.20) = 100.000% kept HA GLU- 15 - HN VAL 18 7.07 +/- 0.12 0.234% * 0.1073% (0.24 0.02 0.02) = 0.000% HA PRO 58 - HN VAL 18 9.61 +/- 0.64 0.040% * 0.0958% (0.21 0.02 0.02) = 0.000% HA VAL 42 - HN VAL 18 12.38 +/- 0.60 0.008% * 0.3973% (0.89 0.02 0.02) = 0.000% HA SER 13 - HN VAL 18 12.47 +/- 1.10 0.010% * 0.1073% (0.24 0.02 0.02) = 0.000% HA THR 46 - HN VAL 18 14.96 +/- 1.03 0.003% * 0.3289% (0.74 0.02 0.02) = 0.000% HA SER 37 - HN VAL 18 18.41 +/- 0.86 0.001% * 0.3595% (0.81 0.02 0.02) = 0.000% HA PHE 55 - HN VAL 18 16.14 +/- 1.32 0.002% * 0.1468% (0.33 0.02 0.02) = 0.000% HA GLN 90 - HN VAL 18 22.46 +/- 1.26 0.000% * 0.0852% (0.19 0.02 0.02) = 0.000% Distance limit 2.89 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 = 5.76, residual support = 78.5: O HA VAL 18 - HN VAL 18 2.87 +/- 0.01 99.373% * 96.2010% (0.36 5.76 78.49) = 99.997% kept HA1 GLY 16 - HN VAL 18 6.75 +/- 0.09 0.588% * 0.3989% (0.43 0.02 0.02) = 0.002% HA VAL 70 - HN VAL 18 11.45 +/- 0.65 0.027% * 0.7718% (0.84 0.02 0.02) = 0.000% HB2 SER 37 - HN VAL 18 16.07 +/- 0.89 0.003% * 0.7124% (0.77 0.02 0.02) = 0.000% HA GLN 116 - HN VAL 18 16.28 +/- 0.68 0.003% * 0.7718% (0.84 0.02 0.02) = 0.000% HA LYS+ 33 - HN VAL 18 16.17 +/- 0.70 0.003% * 0.5037% (0.55 0.02 0.02) = 0.000% HA GLU- 29 - HN VAL 18 17.30 +/- 0.58 0.002% * 0.3658% (0.40 0.02 0.02) = 0.000% HB2 SER 82 - HN VAL 18 22.44 +/- 0.63 0.000% * 0.2746% (0.30 0.02 0.02) = 0.000% Distance limit 3.85 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 = 2.11, residual support = 6.66: O HA SER 13 - HN GLU- 14 2.41 +/- 0.15 98.991% * 94.8016% (0.67 2.11 6.66) = 99.990% kept HA GLU- 15 - HN GLU- 14 5.36 +/- 0.49 0.977% * 0.9000% (0.67 0.02 1.33) = 0.009% HA GLN 17 - HN GLU- 14 9.92 +/- 0.76 0.026% * 0.6772% (0.51 0.02 0.02) = 0.000% HA SER 37 - HN GLU- 14 15.64 +/- 2.96 0.005% * 0.6772% (0.51 0.02 0.02) = 0.000% HA LEU 40 - HN GLU- 14 18.52 +/- 2.18 0.001% * 0.7790% (0.58 0.02 0.02) = 0.000% HA PRO 58 - HN GLU- 14 20.01 +/- 1.21 0.000% * 0.8822% (0.66 0.02 0.02) = 0.000% HA VAL 42 - HN GLU- 14 18.82 +/- 1.61 0.001% * 0.1846% (0.14 0.02 0.02) = 0.000% HA THR 46 - HN GLU- 14 24.07 +/- 2.03 0.000% * 0.7468% (0.56 0.02 0.02) = 0.000% HA LEU 123 - HN GLU- 14 21.78 +/- 1.44 0.000% * 0.2076% (0.16 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 14 24.51 +/- 1.27 0.000% * 0.1439% (0.11 0.02 0.02) = 0.000% Distance limit 3.10 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 = 18.4: HN GLN 17 - HN GLY 16 2.37 +/- 0.07 99.987% * 88.7312% (0.13 4.33 18.43) = 100.000% kept HN ALA 61 - HN GLY 16 12.70 +/- 0.49 0.005% * 3.0020% (0.97 0.02 0.02) = 0.000% HN THR 39 - HN GLY 16 12.56 +/- 1.91 0.008% * 0.4673% (0.15 0.02 0.02) = 0.000% HN TRP 27 - HN GLY 16 16.83 +/- 0.95 0.001% * 2.0805% (0.67 0.02 0.02) = 0.000% HE3 TRP 87 - HN GLY 16 24.06 +/- 1.42 0.000% * 2.7959% (0.90 0.02 0.02) = 0.000% HN ALA 91 - HN GLY 16 26.81 +/- 1.30 0.000% * 2.9230% (0.94 0.02 0.02) = 0.000% Distance limit 4.19 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 = 18.4: T HN GLY 16 - HN GLN 17 2.37 +/- 0.07 100.000% * 99.8536% (1.00 10.00 4.33 18.43) = 100.000% kept HN SER 117 - HN GLN 17 21.53 +/- 0.55 0.000% * 0.0898% (0.90 1.00 0.02 0.02) = 0.000% HN SER 82 - HN GLN 17 23.62 +/- 0.57 0.000% * 0.0567% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.57 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 = 0.501, support = 2.64, residual support = 8.24: O HA GLU- 15 - HN GLY 16 2.59 +/- 0.19 97.442% * 30.1142% (0.47 2.62 7.66) = 94.617% kept HA GLN 17 - HN GLY 16 4.85 +/- 0.07 2.455% * 67.9773% (0.97 2.90 18.43) = 5.382% kept HA SER 13 - HN GLY 16 8.89 +/- 0.74 0.079% * 0.2299% (0.47 0.02 0.02) = 0.001% HA SER 37 - HN GLY 16 13.87 +/- 1.81 0.007% * 0.4681% (0.97 0.02 0.02) = 0.000% HA VAL 42 - HN GLY 16 13.70 +/- 1.29 0.006% * 0.3244% (0.67 0.02 0.02) = 0.000% HA LEU 40 - HN GLY 16 13.57 +/- 1.79 0.007% * 0.1458% (0.30 0.02 0.02) = 0.000% HA PRO 58 - HN GLY 16 14.84 +/- 0.56 0.003% * 0.2117% (0.44 0.02 0.02) = 0.000% HA THR 46 - HN GLY 16 20.53 +/- 0.96 0.000% * 0.4558% (0.94 0.02 0.02) = 0.000% HA PHE 55 - HN GLY 16 21.79 +/- 1.30 0.000% * 0.0729% (0.15 0.02 0.02) = 0.000% Distance limit 3.19 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 = 0.846, support = 0.0198, residual support = 0.0198: HA VAL 18 - HN GLY 16 6.51 +/- 0.11 79.443% * 12.6997% (0.90 0.02 0.02) = 88.042% kept HA VAL 70 - HN GLY 16 9.06 +/- 1.72 18.150% * 6.1679% (0.44 0.02 0.02) = 9.769% kept HA LYS+ 33 - HN GLY 16 13.00 +/- 1.61 1.552% * 10.5138% (0.75 0.02 0.02) = 1.424% kept HA GLU- 29 - HN GLY 16 16.46 +/- 1.37 0.324% * 12.3380% (0.87 0.02 0.02) = 0.349% HA GLN 32 - HN GLY 16 16.47 +/- 1.51 0.325% * 9.4500% (0.67 0.02 0.02) = 0.268% HA GLN 116 - HN GLY 16 19.30 +/- 0.74 0.118% * 6.1679% (0.44 0.02 0.02) = 0.064% HA SER 48 - HN GLY 16 23.97 +/- 0.72 0.032% * 12.6997% (0.90 0.02 0.02) = 0.036% HB2 SER 82 - HN GLY 16 25.31 +/- 1.08 0.023% * 13.2768% (0.94 0.02 0.02) = 0.026% HD2 PRO 52 - HN GLY 16 25.62 +/- 1.36 0.022% * 6.6964% (0.47 0.02 0.02) = 0.013% HA ALA 88 - HN GLY 16 28.81 +/- 1.14 0.010% * 9.9899% (0.71 0.02 0.02) = 0.009% Distance limit 3.35 A violated in 20 structures by 2.90 A, eliminated. Peak unassigned. Peak 280 (4.42, 7.69, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.933, support = 4.94, residual support = 74.2: O HA GLN 17 - HN GLN 17 2.88 +/- 0.01 60.698% * 82.2676% (0.99 5.29 83.73) = 88.550% kept HA GLU- 15 - HN GLN 17 3.10 +/- 0.07 39.212% * 16.4654% (0.49 2.16 0.75) = 11.449% kept HA SER 13 - HN GLN 17 9.33 +/- 0.77 0.067% * 0.1526% (0.49 0.02 0.02) = 0.000% HA VAL 42 - HN GLN 17 13.35 +/- 0.91 0.007% * 0.2154% (0.69 0.02 0.02) = 0.000% HA SER 37 - HN GLN 17 15.50 +/- 1.52 0.003% * 0.3107% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN GLN 17 13.16 +/- 0.56 0.007% * 0.1406% (0.45 0.02 0.02) = 0.000% HA LEU 40 - HN GLN 17 14.34 +/- 1.37 0.005% * 0.0968% (0.31 0.02 0.02) = 0.000% HA THR 46 - HN GLN 17 18.70 +/- 0.90 0.001% * 0.3026% (0.97 0.02 0.02) = 0.000% HA PHE 55 - HN GLN 17 20.02 +/- 1.30 0.001% * 0.0484% (0.15 0.02 0.02) = 0.000% Distance limit 3.44 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 = 83.7: O T HE21 GLN 17 - HE22 GLN 17 1.73 +/- 0.00 100.000% * 98.2610% (0.70 10.00 1.00 83.73) = 100.000% kept T HE21 GLN 17 - HE22 GLN 32 21.19 +/- 2.27 0.000% * 1.1303% (0.40 10.00 0.02 0.02) = 0.000% HN ALA 124 - HE22 GLN 17 21.41 +/- 1.41 0.000% * 0.1876% (0.67 1.00 0.02 0.02) = 0.000% HN LEU 123 - HE22 GLN 17 21.89 +/- 1.14 0.000% * 0.1720% (0.61 1.00 0.02 0.02) = 0.000% HN LEU 123 - HE22 GLN 32 27.38 +/- 1.24 0.000% * 0.0989% (0.35 1.00 0.02 0.02) = 0.000% HN ALA 124 - HE22 GLN 32 27.92 +/- 1.38 0.000% * 0.1079% (0.38 1.00 0.02 0.02) = 0.000% HN ALA 120 - HE22 GLN 17 22.50 +/- 1.10 0.000% * 0.0268% (0.10 1.00 0.02 0.02) = 0.000% HN ALA 120 - HE22 GLN 32 29.56 +/- 1.18 0.000% * 0.0154% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.41 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 = 83.7: O HE22 GLN 17 - HE21 GLN 17 1.73 +/- 0.00 100.000% * 95.1713% (0.63 1.00 83.73) = 100.000% kept HD2 HIS 122 - HE21 GLN 17 19.05 +/- 1.28 0.000% * 1.4579% (0.48 0.02 0.02) = 0.000% HE22 GLN 32 - HE21 GLN 17 21.19 +/- 2.27 0.000% * 1.0331% (0.34 0.02 0.02) = 0.000% HE22 GLN 116 - HE21 GLN 17 22.76 +/- 1.99 0.000% * 1.5412% (0.51 0.02 0.02) = 0.000% HE22 GLN 90 - HE21 GLN 17 29.71 +/- 2.26 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 = 0.325, support = 3.58, residual support = 26.3: O HA1 GLY 16 - HN GLN 17 3.23 +/- 0.05 90.828% * 22.9986% (0.22 3.49 18.43) = 75.868% kept HA VAL 18 - HN GLN 17 4.76 +/- 0.04 8.961% * 74.1366% (0.65 3.87 51.20) = 24.128% kept HA VAL 70 - HN GLN 17 9.98 +/- 1.35 0.156% * 0.5915% (1.00 0.02 0.02) = 0.003% HA LYS+ 33 - HN GLN 17 13.94 +/- 1.31 0.018% * 0.4951% (0.84 0.02 0.02) = 0.000% HB2 SER 37 - HN GLN 17 13.12 +/- 1.52 0.028% * 0.3119% (0.53 0.02 0.02) = 0.000% HA GLU- 29 - HN GLN 17 16.45 +/- 1.08 0.006% * 0.4072% (0.69 0.02 0.02) = 0.000% HA GLN 116 - HN GLN 17 18.54 +/- 0.63 0.003% * 0.5915% (1.00 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 17 24.20 +/- 0.80 0.001% * 0.3356% (0.57 0.02 0.02) = 0.000% HA SER 48 - HN GLN 17 21.83 +/- 0.75 0.001% * 0.1320% (0.22 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.06 A, kept. Peak 288 (5.57, 8.93, 131.32 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 2.0, residual support = 4.47: HA LEU 73 - HN ILE 19 2.60 +/- 0.42 100.000% *100.0000% (0.87 2.00 4.47) = 100.000% kept Distance limit 3.52 A violated in 0 structures by 0.01 A, kept. Peak 289 (4.01, 8.93, 131.32 ppm): 9 chemical-shift based assignments, quality = 0.647, support = 4.85, residual support = 22.7: O HA VAL 18 - HN ILE 19 2.26 +/- 0.05 99.948% * 96.8770% (0.65 4.85 22.68) = 100.000% kept HA VAL 70 - HN ILE 19 10.08 +/- 0.34 0.013% * 0.6164% (1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HN ILE 19 8.78 +/- 0.41 0.029% * 0.1375% (0.22 0.02 0.02) = 0.000% HA LYS+ 33 - HN ILE 19 12.68 +/- 0.50 0.003% * 0.5160% (0.84 0.02 0.02) = 0.000% HA GLU- 29 - HN ILE 19 13.00 +/- 0.55 0.003% * 0.4244% (0.69 0.02 0.02) = 0.000% HB2 SER 37 - HN ILE 19 13.86 +/- 0.62 0.002% * 0.3250% (0.53 0.02 0.02) = 0.000% HA GLN 116 - HN ILE 19 17.46 +/- 0.79 0.000% * 0.6164% (1.00 0.02 0.02) = 0.000% HB2 SER 82 - HN ILE 19 18.52 +/- 0.61 0.000% * 0.3498% (0.57 0.02 0.02) = 0.000% HA SER 48 - HN ILE 19 17.28 +/- 0.63 0.001% * 0.1375% (0.22 0.02 0.02) = 0.000% Distance limit 2.89 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 = 6.59, residual support = 170.9: O HA ILE 19 - HN ILE 19 2.90 +/- 0.03 99.954% * 99.1169% (0.87 6.59 170.88) = 100.000% kept HA THR 26 - HN ILE 19 11.01 +/- 0.40 0.034% * 0.1824% (0.53 0.02 0.02) = 0.000% HA CYS 53 - HN ILE 19 15.65 +/- 1.06 0.004% * 0.3458% (1.00 0.02 0.02) = 0.000% HA GLU- 25 - HN ILE 19 14.88 +/- 0.41 0.006% * 0.2242% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HN ILE 19 21.03 +/- 0.52 0.001% * 0.0772% (0.22 0.02 0.02) = 0.000% HA SER 82 - HN ILE 19 19.81 +/- 0.35 0.001% * 0.0535% (0.15 0.02 0.02) = 0.000% Distance limit 3.71 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 = 25.6: O HA ILE 19 - HN ALA 20 2.28 +/- 0.05 99.974% * 98.9678% (0.97 5.05 25.59) = 100.000% kept HA THR 26 - HN ALA 20 9.33 +/- 0.39 0.022% * 0.1525% (0.38 0.02 0.02) = 0.000% HA GLU- 25 - HN ALA 20 13.39 +/- 0.29 0.002% * 0.3253% (0.80 0.02 0.02) = 0.000% HA CYS 53 - HN ALA 20 16.50 +/- 1.02 0.001% * 0.3982% (0.98 0.02 0.02) = 0.000% HA SER 82 - HN ALA 20 18.46 +/- 0.44 0.000% * 0.1013% (0.25 0.02 0.02) = 0.000% HA GLU- 114 - HN ALA 20 24.35 +/- 0.47 0.000% * 0.0550% (0.14 0.02 0.02) = 0.000% Distance limit 2.87 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 = 3.15, residual support = 15.2: O HA ALA 20 - HN ALA 20 2.92 +/- 0.02 99.945% * 99.6547% (0.97 3.15 15.25) = 100.000% kept HA LEU 71 - HN ALA 20 10.26 +/- 0.40 0.055% * 0.3453% (0.53 0.02 0.02) = 0.000% Distance limit 4.14 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 = 3.8, residual support = 10.1: T HN LYS+ 74 - HN CYS 21 2.26 +/- 0.24 99.929% * 99.2410% (0.76 10.00 3.80 10.07) = 100.000% kept HN THR 46 - HN CYS 21 8.40 +/- 0.45 0.049% * 0.1299% (1.00 1.00 0.02 0.02) = 0.000% T HN LYS+ 74 - HN ILE 119 17.05 +/- 0.67 0.001% * 0.3136% (0.24 10.00 0.02 0.02) = 0.000% HN MET 92 - HN CYS 21 15.65 +/- 1.63 0.002% * 0.1228% (0.95 1.00 0.02 0.02) = 0.000% HN LYS+ 112 - HN ILE 119 9.84 +/- 0.21 0.018% * 0.0102% (0.08 1.00 0.02 0.02) = 0.000% HN THR 46 - HN ILE 119 17.20 +/- 0.59 0.001% * 0.0410% (0.32 1.00 0.02 0.02) = 0.000% HN MET 11 - HN CYS 21 21.16 +/- 3.60 0.000% * 0.0534% (0.41 1.00 0.02 0.02) = 0.000% HN MET 92 - HN ILE 119 18.07 +/- 0.33 0.000% * 0.0388% (0.30 1.00 0.02 0.02) = 0.000% HN LYS+ 112 - HN CYS 21 21.45 +/- 0.46 0.000% * 0.0324% (0.25 1.00 0.02 0.02) = 0.000% HN MET 11 - HN ILE 119 31.77 +/- 3.58 0.000% * 0.0169% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.78 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 = 2.97, residual support = 14.6: O HA ALA 20 - HN CYS 21 2.22 +/- 0.01 99.990% * 99.2654% (0.95 2.97 14.61) = 100.000% kept HA LEU 71 - HN CYS 21 10.76 +/- 0.30 0.008% * 0.1571% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HN ILE 119 18.96 +/- 0.61 0.000% * 0.2110% (0.30 0.02 0.02) = 0.000% HA LEU 71 - HN ILE 119 15.08 +/- 0.66 0.001% * 0.0497% (0.07 0.02 0.02) = 0.000% HA LYS+ 102 - HN CYS 21 20.21 +/- 0.61 0.000% * 0.2407% (0.34 0.02 0.02) = 0.000% HA LYS+ 102 - HN ILE 119 17.41 +/- 0.26 0.000% * 0.0761% (0.11 0.02 0.02) = 0.000% Distance limit 2.87 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 2.81 +/- 0.02 99.989% * 98.9885% (0.83 3.84 41.03) = 100.000% kept HA SER 117 - HN ASP- 62 13.15 +/- 0.42 0.010% * 0.3881% (0.63 0.02 0.02) = 0.000% HB THR 26 - HN ASP- 62 20.47 +/- 0.56 0.001% * 0.5297% (0.85 0.02 0.02) = 0.000% HA SER 82 - HN ASP- 62 25.44 +/- 0.52 0.000% * 0.0936% (0.15 0.02 0.02) = 0.000% Distance limit 3.27 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 = 6.45: HA PHE 59 - HN ASP- 62 3.87 +/- 0.09 98.065% * 92.4913% (0.52 1.50 6.45) = 99.974% kept HA ILE 56 - HN ASP- 62 7.63 +/- 0.40 1.749% * 1.2332% (0.52 0.02 0.02) = 0.024% HA LEU 123 - HN ASP- 62 11.97 +/- 0.72 0.123% * 0.9897% (0.42 0.02 0.02) = 0.001% HA ASP- 113 - HN ASP- 62 13.95 +/- 0.60 0.047% * 2.0287% (0.86 0.02 0.02) = 0.001% HA LYS+ 99 - HN ASP- 62 17.66 +/- 0.43 0.011% * 1.6281% (0.69 0.02 0.02) = 0.000% HA ASN 35 - HN ASP- 62 21.91 +/- 0.42 0.003% * 1.3153% (0.56 0.02 0.02) = 0.000% HA TRP 87 - HN ASP- 62 22.85 +/- 0.48 0.002% * 0.3137% (0.13 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.17 A, kept. Peak 297 (7.32, 9.10, 120.75 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 3.39, residual support = 23.4: HN THR 23 - HN HIS 22 2.30 +/- 0.25 99.858% * 97.3198% (0.69 3.39 23.41) = 99.999% kept HE3 TRP 27 - HN HIS 22 7.28 +/- 0.58 0.119% * 0.8343% (1.00 0.02 0.02) = 0.001% HN LYS+ 81 - HN HIS 22 9.82 +/- 0.53 0.020% * 0.1464% (0.18 0.02 0.02) = 0.000% QE PHE 95 - HN HIS 22 14.07 +/- 0.60 0.002% * 0.6071% (0.73 0.02 0.02) = 0.000% QD PHE 55 - HN HIS 22 20.79 +/- 0.96 0.000% * 0.8343% (1.00 0.02 0.02) = 0.000% HN LEU 67 - HN HIS 22 19.30 +/- 0.43 0.000% * 0.2581% (0.31 0.02 0.02) = 0.000% Distance limit 3.68 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 = 5.23: HA ALA 20 - HN HIS 22 5.59 +/- 0.23 99.560% * 62.6587% (0.95 0.02 5.24) = 99.893% kept HA LEU 71 - HN HIS 22 14.03 +/- 0.34 0.415% * 14.7469% (0.22 0.02 0.02) = 0.098% HA LYS+ 102 - HN HIS 22 22.53 +/- 0.70 0.024% * 22.5944% (0.34 0.02 0.02) = 0.009% Distance limit 3.73 A violated in 20 structures by 1.87 A, eliminated. Peak unassigned. Peak 299 (8.11, 7.33, 104.59 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 3.85, residual support = 14.2: T HN THR 26 - HN THR 23 4.14 +/- 0.23 86.601% * 99.8319% (0.69 10.00 3.85 14.18) = 99.992% kept HN LEU 80 - HN THR 23 5.94 +/- 0.73 13.327% * 0.0496% (0.34 1.00 0.02 7.20) = 0.008% HN ALA 34 - HN THR 23 13.92 +/- 0.34 0.062% * 0.0362% (0.25 1.00 0.02 0.02) = 0.000% HN CYS 53 - HN THR 23 19.05 +/- 0.79 0.010% * 0.0823% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.06 A, kept. Peak 300 (9.10, 7.33, 104.59 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 3.39, residual support = 23.4: T HN HIS 22 - HN THR 23 2.30 +/- 0.25 99.434% * 99.9047% (0.99 10.00 3.39 23.41) = 99.999% kept HN ASP- 76 - HN THR 23 6.03 +/- 0.51 0.566% * 0.0953% (0.95 1.00 0.02 0.02) = 0.001% Distance limit 3.35 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 = 7.79, residual support = 39.1: T HN GLU- 25 - HN VAL 24 2.64 +/- 0.09 99.228% * 99.8571% (0.98 10.00 7.79 39.07) = 100.000% kept HN ASN 28 - HN VAL 24 5.98 +/- 0.20 0.763% * 0.0419% (0.41 1.00 0.02 14.05) = 0.000% HN ASP- 44 - HN VAL 24 12.59 +/- 0.52 0.009% * 0.1010% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.46 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 = 7.79, residual support = 39.1: T HN VAL 24 - HN GLU- 25 2.64 +/- 0.09 100.000% *100.0000% (1.00 10.00 7.79 39.07) = 100.000% kept Distance limit 3.22 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 = 28.2: T HN THR 26 - HN GLU- 25 2.90 +/- 0.08 99.998% * 99.9840% (0.97 10.00 5.31 28.18) = 100.000% kept HN LEU 71 - HN GLU- 25 18.22 +/- 0.44 0.002% * 0.0160% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.34 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 = 0.975, support = 5.28, residual support = 28.0: T HN GLU- 25 - HN THR 26 2.90 +/- 0.08 92.521% * 93.4920% (0.98 10.00 5.31 28.18) = 99.450% kept HN ASN 28 - HN THR 26 4.45 +/- 0.13 7.464% * 6.4135% (0.41 1.00 3.27 0.11) = 0.550% HN ASP- 44 - HN THR 26 12.56 +/- 0.30 0.014% * 0.0945% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.42 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 = 4.42, residual support = 22.1: HN TRP 27 - HN THR 26 2.68 +/- 0.04 99.985% * 98.4441% (0.99 4.42 22.12) = 100.000% kept HD1 TRP 87 - HN THR 26 13.57 +/- 0.63 0.006% * 0.2724% (0.61 0.02 0.02) = 0.000% HN GLU- 36 - HN THR 26 14.73 +/- 0.34 0.004% * 0.1120% (0.25 0.02 0.02) = 0.000% HN THR 39 - HN THR 26 17.50 +/- 0.25 0.001% * 0.2905% (0.65 0.02 0.02) = 0.000% HE3 TRP 87 - HN THR 26 16.30 +/- 0.67 0.002% * 0.1686% (0.38 0.02 0.02) = 0.000% HN ALA 91 - HN THR 26 19.22 +/- 0.66 0.001% * 0.3432% (0.76 0.02 0.02) = 0.000% HN ALA 61 - HN THR 26 19.78 +/- 0.56 0.001% * 0.3085% (0.69 0.02 0.02) = 0.000% HN LYS+ 102 - HN THR 26 20.22 +/- 1.31 0.001% * 0.0608% (0.14 0.02 0.02) = 0.000% Distance limit 3.17 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 = 0.958, support = 3.84, residual support = 14.3: HN THR 23 - HN THR 26 4.14 +/- 0.23 94.777% * 69.8696% (0.97 3.85 14.18) = 98.540% kept HE3 TRP 27 - HN THR 26 7.29 +/- 0.15 3.399% * 28.7674% (0.49 3.14 22.12) = 1.455% kept HD2 HIS 22 - HN THR 26 8.20 +/- 0.76 1.725% * 0.1685% (0.45 0.02 0.02) = 0.004% QE PHE 95 - HN THR 26 17.16 +/- 0.48 0.020% * 0.3556% (0.95 0.02 0.02) = 0.000% HD21 ASN 35 - HN THR 26 14.12 +/- 0.95 0.065% * 0.0509% (0.14 0.02 0.02) = 0.000% HN LEU 67 - HN THR 26 21.65 +/- 0.48 0.005% * 0.3470% (0.92 0.02 0.02) = 0.000% HD1 TRP 49 - HN THR 26 20.94 +/- 0.51 0.006% * 0.2280% (0.61 0.02 0.02) = 0.000% QD PHE 55 - HN THR 26 24.44 +/- 0.76 0.002% * 0.2128% (0.57 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.02 A, kept. Peak 307 (7.32, 7.73, 123.24 ppm): 12 chemical-shift based assignments, quality = 0.815, support = 3.91, residual support = 40.8: HN THR 23 - HN TRP 27 3.92 +/- 0.14 76.072% * 30.2117% (0.69 3.16 2.14) = 58.848% kept HE3 TRP 27 - HN TRP 27 4.79 +/- 0.18 23.278% * 69.0409% (1.00 4.98 96.06) = 41.151% kept HN LYS+ 81 - HN TRP 27 10.31 +/- 0.52 0.237% * 0.0487% (0.18 0.02 0.02) = 0.000% QE PHE 95 - HN TRP 27 15.11 +/- 0.51 0.024% * 0.2018% (0.73 0.02 0.02) = 0.000% QE PHE 95 - HN ALA 91 11.57 +/- 0.77 0.127% * 0.0249% (0.09 0.02 0.02) = 0.000% HE3 TRP 27 - HN ALA 91 15.28 +/- 1.74 0.032% * 0.0343% (0.12 0.02 0.02) = 0.000% HN LYS+ 81 - HN ALA 91 10.80 +/- 0.31 0.178% * 0.0060% (0.02 0.02 0.02) = 0.000% QD PHE 55 - HN ALA 91 14.66 +/- 0.92 0.029% * 0.0343% (0.12 0.02 0.02) = 0.000% QD PHE 55 - HN TRP 27 22.64 +/- 0.77 0.002% * 0.2774% (1.00 0.02 0.02) = 0.000% HN LEU 67 - HN TRP 27 19.82 +/- 0.49 0.005% * 0.0858% (0.31 0.02 0.02) = 0.000% HN THR 23 - HN ALA 91 16.18 +/- 0.65 0.016% * 0.0236% (0.08 0.02 0.02) = 0.000% HN LEU 67 - HN ALA 91 24.72 +/- 0.99 0.001% * 0.0106% (0.04 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.01 A, kept. Peak 308 (8.12, 7.73, 123.24 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.42, residual support = 22.1: T HN THR 26 - HN TRP 27 2.68 +/- 0.04 99.995% * 99.8587% (0.97 10.00 4.42 22.12) = 100.000% kept T HN THR 26 - HN ALA 91 19.22 +/- 0.66 0.001% * 0.1234% (0.12 10.00 0.02 0.02) = 0.000% HN LEU 71 - HN TRP 27 14.34 +/- 0.45 0.004% * 0.0160% (0.15 1.00 0.02 0.02) = 0.000% HN LEU 71 - HN ALA 91 22.64 +/- 1.22 0.000% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.15 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 = 6.75, residual support = 31.9: T HN GLN 90 - HN ALA 91 2.91 +/- 0.23 99.748% * 91.0962% (0.12 10.00 6.75 31.92) = 99.999% kept T HN GLN 90 - HN TRP 27 15.88 +/- 1.30 0.004% * 7.3725% (0.95 10.00 0.02 0.02) = 0.000% HN SER 82 - HN TRP 27 9.77 +/- 0.51 0.088% * 0.1735% (0.22 1.00 0.02 0.02) = 0.000% HN GLY 109 - HN ALA 91 8.92 +/- 0.74 0.128% * 0.0507% (0.07 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN TRP 27 18.58 +/- 0.71 0.002% * 0.7794% (1.00 1.00 0.02 0.02) = 0.000% HN SER 82 - HN ALA 91 11.49 +/- 0.21 0.029% * 0.0214% (0.03 1.00 0.02 0.02) = 0.000% HN GLY 109 - HN TRP 27 20.44 +/- 0.37 0.001% * 0.4100% (0.53 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN ALA 91 20.46 +/- 1.27 0.001% * 0.0963% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 4.56 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 = 5.2, residual support = 46.8: T HN ASN 28 - HN TRP 27 2.82 +/- 0.06 89.322% * 99.7328% (0.99 10.00 5.20 46.82) = 99.995% kept HN GLU- 25 - HN TRP 27 4.03 +/- 0.11 10.622% * 0.0378% (0.38 1.00 0.02 0.12) = 0.005% HN ASP- 44 - HN TRP 27 10.17 +/- 0.30 0.042% * 0.0414% (0.41 1.00 0.02 0.02) = 0.000% T HN ASN 28 - HN ALA 91 18.25 +/- 0.71 0.001% * 0.1232% (0.12 10.00 0.02 0.02) = 0.000% HN ASP- 44 - HN ALA 91 13.07 +/- 1.09 0.010% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% HN ASN 69 - HN TRP 27 19.71 +/- 0.59 0.001% * 0.0490% (0.49 1.00 0.02 0.02) = 0.000% HN GLU- 25 - HN ALA 91 18.37 +/- 0.63 0.001% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% HN ASN 69 - HN ALA 91 27.25 +/- 1.13 0.000% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.34 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 = 2.0, residual support = 96.1: O HD1 TRP 27 - HE1 TRP 27 2.64 +/- 0.00 99.917% * 96.5486% (0.76 2.00 96.06) = 99.999% kept HE21 GLN 30 - HE1 TRP 27 9.89 +/- 1.68 0.079% * 1.2505% (0.99 0.02 0.02) = 0.001% QD PHE 59 - HE1 TRP 27 14.79 +/- 0.80 0.003% * 0.9642% (0.76 0.02 0.02) = 0.000% HH2 TRP 49 - HE1 TRP 27 19.74 +/- 1.86 0.001% * 1.2367% (0.98 0.02 0.02) = 0.000% Distance limit 3.23 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 = 96.1: O HZ2 TRP 27 - HE1 TRP 27 2.85 +/- 0.00 99.997% * 98.2229% (0.45 1.20 96.06) = 100.000% kept HZ PHE 72 - HE1 TRP 27 16.62 +/- 1.06 0.003% * 1.7771% (0.49 0.02 0.02) = 0.000% Distance limit 3.79 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 = 0.974, support = 5.28, residual support = 30.8: HN GLU- 29 - HN ASN 28 2.60 +/- 0.08 92.985% * 66.5576% (0.98 5.36 31.70) = 96.392% kept HN GLN 30 - HN ASN 28 4.05 +/- 0.18 6.999% * 33.0976% (0.80 3.26 7.59) = 3.608% kept HN ASP- 86 - HN ASN 28 11.61 +/- 0.40 0.012% * 0.2198% (0.87 0.02 0.02) = 0.000% HN GLU- 14 - HN ASN 28 18.37 +/- 2.54 0.001% * 0.0564% (0.22 0.02 0.02) = 0.000% HN VAL 18 - HN ASN 28 16.71 +/- 0.41 0.001% * 0.0343% (0.14 0.02 0.02) = 0.000% HE1 HIS 122 - HN ASN 28 19.01 +/- 1.16 0.001% * 0.0343% (0.14 0.02 0.02) = 0.000% Distance limit 3.35 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 = 5.2, residual support = 46.8: HN TRP 27 - HN ASN 28 2.82 +/- 0.06 99.933% * 98.6740% (0.99 5.20 46.82) = 100.000% kept HD1 TRP 87 - HN ASN 28 11.25 +/- 0.52 0.027% * 0.2321% (0.61 0.02 0.02) = 0.000% HN GLU- 36 - HN ASN 28 11.89 +/- 0.24 0.018% * 0.0954% (0.25 0.02 0.02) = 0.000% HE3 TRP 87 - HN ASN 28 12.84 +/- 0.60 0.012% * 0.1436% (0.38 0.02 0.02) = 0.000% HN THR 39 - HN ASN 28 14.63 +/- 0.34 0.005% * 0.2476% (0.65 0.02 0.02) = 0.000% HN ALA 91 - HN ASN 28 18.25 +/- 0.71 0.001% * 0.2925% (0.76 0.02 0.02) = 0.000% HN ALA 61 - HN ASN 28 19.29 +/- 0.62 0.001% * 0.2629% (0.69 0.02 0.02) = 0.000% HN LYS+ 102 - HN ASN 28 16.10 +/- 1.30 0.003% * 0.0518% (0.14 0.02 0.02) = 0.000% Distance limit 3.43 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 = 5.36, residual support = 46.8: HD1 TRP 27 - HN ASN 28 3.47 +/- 0.49 96.795% * 98.1327% (0.41 5.37 46.82) = 99.977% kept HE21 GLN 30 - HN ASN 28 7.83 +/- 1.68 3.195% * 0.6800% (0.76 0.02 7.59) = 0.023% QD PHE 59 - HN ASN 28 17.23 +/- 0.58 0.008% * 0.3658% (0.41 0.02 0.02) = 0.000% HH2 TRP 49 - HN ASN 28 22.69 +/- 1.80 0.002% * 0.8214% (0.92 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.03 A, kept. Peak 316 (6.96, 8.80, 115.33 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 5.39, residual support = 101.3: HD22 ASN 28 - HN ASN 28 2.05 +/- 0.45 99.999% * 99.9296% (0.92 5.39 101.29) = 100.000% kept QE PHE 72 - HN ASN 28 15.32 +/- 0.46 0.001% * 0.0704% (0.18 0.02 0.02) = 0.000% Distance limit 4.61 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 = 101.3: O HD22 ASN 28 - HD21 ASN 28 1.73 +/- 0.00 100.000% * 99.6057% (0.98 2.31 101.29) = 100.000% kept QE PHE 72 - HD21 ASN 28 16.05 +/- 0.81 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 = 1.48, residual support = 4.5: HA GLU- 25 - HD21 ASN 28 4.53 +/- 0.09 98.729% * 97.0574% (1.00 1.48 4.50) = 99.989% kept HA SER 82 - HD21 ASN 28 9.77 +/- 0.98 1.140% * 0.7443% (0.57 0.02 0.02) = 0.009% HA ILE 19 - HD21 ASN 28 14.04 +/- 0.64 0.121% * 1.2436% (0.95 0.02 0.02) = 0.002% HA CYS 53 - HD21 ASN 28 20.97 +/- 0.87 0.010% * 0.9547% (0.73 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.37 A, kept. Peak 319 (4.14, 8.80, 115.33 ppm): 8 chemical-shift based assignments, quality = 0.83, support = 5.96, residual support = 98.7: O HA ASN 28 - HN ASN 28 2.78 +/- 0.02 95.314% * 64.4422% (0.84 6.00 101.29) = 97.451% kept HA THR 26 - HN ASN 28 4.60 +/- 0.11 4.663% * 34.4508% (0.65 4.14 0.11) = 2.549% kept HA ALA 34 - HN ASN 28 12.24 +/- 0.23 0.013% * 0.2480% (0.97 0.02 0.02) = 0.000% HA1 GLY 101 - HN ASN 28 13.75 +/- 2.20 0.009% * 0.2564% (1.00 0.02 0.02) = 0.000% HA LEU 115 - HN ASN 28 22.27 +/- 0.53 0.000% * 0.2229% (0.87 0.02 0.02) = 0.000% HA GLU- 114 - HN ASN 28 26.10 +/- 0.57 0.000% * 0.2431% (0.95 0.02 0.02) = 0.000% HA ARG+ 54 - HN ASN 28 23.76 +/- 1.00 0.000% * 0.0793% (0.31 0.02 0.02) = 0.000% HA ALA 124 - HN ASN 28 27.12 +/- 1.25 0.000% * 0.0572% (0.22 0.02 0.02) = 0.000% Distance limit 3.32 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 = 0.924, support = 4.71, residual support = 92.2: O HA TRP 27 - HN TRP 27 2.77 +/- 0.02 57.247% * 92.7471% (0.97 4.79 96.06) = 95.251% kept O HA ALA 91 - HN ALA 91 2.91 +/- 0.03 42.738% * 6.1934% (0.10 3.12 14.14) = 4.749% kept HA ALA 91 - HN TRP 27 17.95 +/- 1.64 0.001% * 0.3212% (0.80 0.02 0.02) = 0.000% HA PRO 52 - HN ALA 91 12.99 +/- 1.09 0.006% * 0.0341% (0.08 0.02 0.02) = 0.000% HA VAL 107 - HN ALA 91 14.03 +/- 0.93 0.004% * 0.0321% (0.08 0.02 0.02) = 0.000% HA VAL 107 - HN TRP 27 21.03 +/- 0.41 0.000% * 0.2595% (0.65 0.02 0.02) = 0.000% HA TRP 27 - HN ALA 91 17.09 +/- 0.85 0.001% * 0.0478% (0.12 0.02 0.02) = 0.000% HA PRO 52 - HN TRP 27 24.15 +/- 0.57 0.000% * 0.2756% (0.69 0.02 0.02) = 0.000% HA LYS+ 111 - HN ALA 91 15.04 +/- 0.52 0.002% * 0.0098% (0.02 0.02 0.02) = 0.000% HA LYS+ 111 - HN TRP 27 25.65 +/- 0.45 0.000% * 0.0794% (0.20 0.02 0.02) = 0.000% Distance limit 3.63 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 = 4.42, residual support = 22.1: HB THR 26 - HN TRP 27 3.28 +/- 0.13 99.880% * 98.9977% (0.99 4.42 22.12) = 100.000% kept HA SER 82 - HN TRP 27 11.40 +/- 0.58 0.062% * 0.0791% (0.18 0.02 0.02) = 0.000% HA ASP- 62 - HN TRP 27 21.45 +/- 0.51 0.001% * 0.4358% (0.97 0.02 0.02) = 0.000% HA SER 82 - HN ALA 91 11.63 +/- 0.22 0.052% * 0.0098% (0.02 0.02 0.02) = 0.000% HB THR 26 - HN ALA 91 19.24 +/- 0.78 0.003% * 0.0553% (0.12 0.02 0.02) = 0.000% HA SER 117 - HN TRP 27 27.40 +/- 0.49 0.000% * 0.3279% (0.73 0.02 0.02) = 0.000% HA ASP- 62 - HN ALA 91 22.92 +/- 0.70 0.001% * 0.0539% (0.12 0.02 0.02) = 0.000% HA SER 117 - HN ALA 91 22.99 +/- 0.74 0.001% * 0.0405% (0.09 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.07 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 23.97 +/- 0.45 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 4.19 A violated in 20 structures by 19.79 A, eliminated. Peak unassigned. Peak 323 (4.20, 8.12, 116.43 ppm): 6 chemical-shift based assignments, quality = 0.199, support = 4.28, residual support = 34.7: O HB THR 26 - HN THR 26 1.98 +/- 0.04 97.458% * 17.5464% (0.15 4.16 35.47) = 89.217% kept O HA GLU- 25 - HN THR 26 3.64 +/- 0.00 2.537% * 81.4694% (0.57 5.27 28.18) = 10.783% kept HA SER 82 - HN THR 26 12.16 +/- 0.63 0.002% * 0.5450% (1.00 0.02 0.02) = 0.000% HA ILE 19 - HN THR 26 11.44 +/- 0.38 0.003% * 0.1863% (0.34 0.02 0.02) = 0.000% HA ASP- 62 - HN THR 26 23.23 +/- 0.48 0.000% * 0.1686% (0.31 0.02 0.02) = 0.000% HA CYS 53 - HN THR 26 21.67 +/- 0.81 0.000% * 0.0843% (0.15 0.02 0.02) = 0.000% Distance limit 2.91 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 = 0.616, support = 3.07, residual support = 6.39: HB THR 23 - HN GLU- 25 2.84 +/- 0.30 90.079% * 29.6331% (0.53 2.92 6.39) = 80.118% kept HA THR 23 - HN GLU- 25 4.24 +/- 0.12 9.512% * 69.6286% (0.98 3.68 6.39) = 19.879% kept HA LEU 80 - HN GLU- 25 7.19 +/- 0.53 0.402% * 0.2654% (0.69 0.02 0.02) = 0.003% HA ASP- 78 - HN GLU- 25 14.18 +/- 0.57 0.007% * 0.3655% (0.95 0.02 0.02) = 0.000% HA ASP- 105 - HN GLU- 25 24.40 +/- 0.58 0.000% * 0.1074% (0.28 0.02 0.02) = 0.000% Distance limit 3.43 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 = 5.99, residual support = 127.1: O HA GLU- 25 - HN GLU- 25 2.73 +/- 0.03 99.947% * 99.2669% (0.87 5.99 127.12) = 100.000% kept HA SER 82 - HN GLU- 25 9.91 +/- 0.66 0.047% * 0.3426% (0.90 0.02 0.02) = 0.000% HA ILE 19 - HN GLU- 25 14.01 +/- 0.31 0.005% * 0.2471% (0.65 0.02 0.02) = 0.000% HA CYS 53 - HN GLU- 25 22.33 +/- 0.82 0.000% * 0.1434% (0.38 0.02 0.02) = 0.000% Distance limit 3.30 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 = 0.683, support = 5.02, residual support = 25.2: O HA THR 23 - HN VAL 24 2.33 +/- 0.11 76.509% * 74.6506% (0.73 4.99 25.19) = 91.377% kept HB THR 23 - HN VAL 24 2.98 +/- 0.32 21.776% * 24.7385% (0.22 5.39 25.19) = 8.619% kept HA LEU 80 - HN VAL 24 4.63 +/- 0.57 1.706% * 0.1407% (0.34 0.02 9.13) = 0.004% HA ASP- 78 - HN VAL 24 11.59 +/- 0.63 0.005% * 0.3980% (0.97 0.02 0.02) = 0.000% HA PHE 45 - HN VAL 24 11.76 +/- 0.46 0.005% * 0.0722% (0.18 0.02 0.02) = 0.000% Distance limit 2.97 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 = 0.735, support = 3.39, residual support = 19.4: O HA THR 23 - HN THR 23 2.89 +/- 0.04 80.400% * 31.7627% (0.61 3.10 19.36) = 67.231% kept O HB THR 23 - HN THR 23 3.70 +/- 0.10 18.434% * 67.5011% (1.00 4.00 19.36) = 32.759% kept HA LEU 80 - HN THR 23 6.05 +/- 0.53 1.145% * 0.3198% (0.95 0.02 7.20) = 0.010% HA ASP- 78 - HN THR 23 11.53 +/- 0.54 0.021% * 0.1043% (0.31 0.02 0.02) = 0.000% HA ASP- 105 - HN THR 23 22.87 +/- 0.53 0.000% * 0.3121% (0.92 0.02 0.02) = 0.000% Distance limit 3.59 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 7.19 +/- 0.13 98.549% * 46.5057% (0.73 0.02 0.02) = 98.335% kept HA LEU 71 - HN THR 23 14.55 +/- 0.35 1.451% * 53.4943% (0.84 0.02 0.02) = 1.665% kept Distance limit 3.76 A violated in 20 structures by 3.41 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 = 14.2: HB THR 26 - HN THR 23 3.35 +/- 0.25 99.910% * 98.3538% (0.99 2.25 14.18) = 100.000% kept HA SER 82 - HN THR 23 11.12 +/- 0.59 0.088% * 0.1545% (0.18 0.02 0.02) = 0.000% HA ASP- 62 - HN THR 23 20.88 +/- 0.62 0.002% * 0.8513% (0.97 0.02 0.02) = 0.000% HA SER 117 - HN THR 23 27.86 +/- 0.63 0.000% * 0.6405% (0.73 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.03 A, kept. Peak 330 (7.61, 6.97, 111.81 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 2.31, residual support = 101.3: O HD21 ASN 28 - HD22 ASN 28 1.73 +/- 0.00 99.924% * 98.0964% (0.98 2.31 101.29) = 99.999% kept HZ2 TRP 87 - HD22 ASN 28 6.06 +/- 0.62 0.075% * 0.8585% (0.99 0.02 0.02) = 0.001% QE PHE 60 - HD22 ASN 28 12.48 +/- 0.99 0.001% * 0.4216% (0.49 0.02 0.02) = 0.000% HN LEU 63 - HD22 ASN 28 20.18 +/- 0.66 0.000% * 0.3561% (0.41 0.02 0.02) = 0.000% HN ILE 56 - HD22 ASN 28 22.60 +/- 0.79 0.000% * 0.2673% (0.31 0.02 0.02) = 0.000% Distance limit 2.40 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 = 5.36, residual support = 31.7: T HN ASN 28 - HN GLU- 29 2.60 +/- 0.08 99.108% * 99.7796% (0.76 10.00 5.36 31.70) = 99.999% kept HN GLU- 25 - HN GLU- 29 5.72 +/- 0.16 0.882% * 0.0948% (0.73 1.00 0.02 0.23) = 0.001% HN ASP- 44 - HN GLU- 29 12.37 +/- 0.41 0.009% * 0.0998% (0.76 1.00 0.02 0.02) = 0.000% HN ASN 69 - HN GLU- 29 19.20 +/- 0.62 0.001% * 0.0258% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.45 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 = 6.96, residual support = 51.2: T HN LEU 31 - HN GLN 30 2.46 +/- 0.08 99.992% * 98.4622% (0.73 10.00 6.96 51.17) = 100.000% kept T HN PHE 55 - HN GLN 30 24.87 +/- 0.59 0.000% * 1.3086% (0.97 10.00 0.02 0.02) = 0.000% HN ALA 88 - HN GLN 30 17.69 +/- 0.54 0.001% * 0.0713% (0.53 1.00 0.02 0.02) = 0.000% HN ASP- 62 - HN GLN 30 19.35 +/- 0.52 0.000% * 0.0877% (0.65 1.00 0.02 0.02) = 0.000% HN LEU 31 - HN LYS+ 99 12.73 +/- 0.49 0.006% * 0.0065% (0.05 1.00 0.02 0.02) = 0.000% HN ARG+ 54 - HN GLN 30 24.19 +/- 0.70 0.000% * 0.0419% (0.31 1.00 0.02 0.02) = 0.000% HN ASP- 62 - HN LYS+ 99 18.63 +/- 0.36 0.001% * 0.0058% (0.04 1.00 0.02 0.02) = 0.000% HN ALA 88 - HN LYS+ 99 18.81 +/- 0.46 0.001% * 0.0047% (0.03 1.00 0.02 0.02) = 0.000% HN PHE 55 - HN LYS+ 99 24.67 +/- 0.34 0.000% * 0.0086% (0.06 1.00 0.02 0.02) = 0.000% HN ARG+ 54 - HN LYS+ 99 25.41 +/- 0.37 0.000% * 0.0027% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.21 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 = 5.84, residual support = 44.2: T HN LEU 31 - HN GLN 32 2.74 +/- 0.12 99.919% * 99.0995% (0.98 10.00 5.84 44.18) = 100.000% kept HN LYS+ 38 - HN GLN 32 9.06 +/- 0.17 0.079% * 0.0225% (0.22 1.00 0.02 0.02) = 0.000% T HN PHE 55 - HN GLN 32 27.22 +/- 0.63 0.000% * 0.6945% (0.69 10.00 0.02 0.02) = 0.000% HN ASP- 62 - HN GLN 32 21.12 +/- 0.52 0.000% * 0.0956% (0.95 1.00 0.02 0.02) = 0.000% HN ALA 88 - HN GLN 32 18.60 +/- 0.64 0.001% * 0.0225% (0.22 1.00 0.02 0.02) = 0.000% HN ARG+ 54 - HN GLN 32 26.80 +/- 0.71 0.000% * 0.0654% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.50 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 = 43.1: O HE22 GLN 32 - HE21 GLN 32 1.73 +/- 0.00 100.000% * 94.7686% (0.87 1.00 43.11) = 100.000% kept HE22 GLN 17 - HE21 GLN 32 21.07 +/- 2.18 0.000% * 2.1418% (0.98 0.02 0.02) = 0.000% HD2 HIS 122 - HE21 GLN 32 23.08 +/- 1.00 0.000% * 0.6744% (0.31 0.02 0.02) = 0.000% HE22 GLN 90 - HE21 GLN 32 28.12 +/- 2.93 0.000% * 1.6699% (0.76 0.02 0.02) = 0.000% HE22 GLN 116 - HE21 GLN 32 32.65 +/- 1.62 0.000% * 0.7453% (0.34 0.02 0.02) = 0.000% Distance limit 2.53 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 = 43.1: O T HE21 GLN 32 - HE22 GLN 32 1.73 +/- 0.00 99.987% * 97.8537% (0.83 10.00 1.00 43.11) = 100.000% kept HN ALA 84 - HE22 GLN 90 9.12 +/- 2.15 0.012% * 0.0885% (0.38 1.00 0.02 0.02) = 0.000% HN ALA 84 - HE22 GLN 32 20.14 +/- 1.31 0.000% * 0.2322% (0.99 1.00 0.02 0.02) = 0.000% T HE21 GLN 32 - HE22 GLN 17 21.07 +/- 2.18 0.000% * 0.2347% (0.10 10.00 0.02 0.02) = 0.000% HN LYS+ 111 - HE22 GLN 90 18.72 +/- 1.99 0.000% * 0.0885% (0.38 1.00 0.02 0.02) = 0.000% HN LEU 63 - HE22 GLN 17 13.87 +/- 0.95 0.000% * 0.0170% (0.07 1.00 0.02 0.02) = 0.000% T HE21 GLN 32 - HE22 GLN 90 28.12 +/- 2.93 0.000% * 0.7458% (0.32 10.00 0.02 0.02) = 0.000% HN ILE 56 - HE22 GLN 90 19.84 +/- 1.86 0.000% * 0.0648% (0.28 1.00 0.02 0.02) = 0.000% HN LEU 63 - HE22 GLN 32 25.34 +/- 0.74 0.000% * 0.1421% (0.61 1.00 0.02 0.02) = 0.000% HN ILE 56 - HE22 GLN 17 19.69 +/- 1.38 0.000% * 0.0204% (0.09 1.00 0.02 0.02) = 0.000% HN LYS+ 111 - HE22 GLN 32 30.82 +/- 1.41 0.000% * 0.2322% (0.99 1.00 0.02 0.02) = 0.000% HN ALA 84 - HE22 GLN 17 23.24 +/- 1.85 0.000% * 0.0278% (0.12 1.00 0.02 0.02) = 0.000% HN ILE 56 - HE22 GLN 32 30.88 +/- 1.04 0.000% * 0.1701% (0.73 1.00 0.02 0.02) = 0.000% HN LEU 63 - HE22 GLN 90 25.98 +/- 1.27 0.000% * 0.0542% (0.23 1.00 0.02 0.02) = 0.000% HN LYS+ 111 - HE22 GLN 17 24.56 +/- 1.32 0.000% * 0.0278% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.03 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 = 45.7: HN GLU- 36 - HN ASN 35 2.31 +/- 0.02 98.880% * 98.6559% (0.90 5.30 45.75) = 99.995% kept HN THR 39 - HN ASN 35 4.90 +/- 0.13 1.094% * 0.4007% (0.97 0.02 0.02) = 0.004% HN LYS+ 102 - HN ASN 35 9.97 +/- 1.32 0.021% * 0.3015% (0.73 0.02 0.02) = 0.000% HN TRP 27 - HN ASN 35 12.27 +/- 0.22 0.004% * 0.1707% (0.41 0.02 0.02) = 0.000% HD1 TRP 87 - HN ASN 35 17.51 +/- 0.56 0.001% * 0.4070% (0.98 0.02 0.02) = 0.000% HN ALA 91 - HN ASN 35 24.86 +/- 1.17 0.000% * 0.0641% (0.15 0.02 0.02) = 0.000% Distance limit 3.21 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 = 54.0: O T HD22 ASN 35 - HD21 ASN 35 1.73 +/- 0.00 100.000% *100.0000% (0.99 10.00 2.00 53.95) = 100.000% kept Distance limit 2.43 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 = 54.0: O HA ASN 35 - HN ASN 35 2.85 +/- 0.00 99.611% * 97.7082% (0.98 4.26 53.95) = 99.999% kept HA LYS+ 99 - HN ASN 35 8.58 +/- 0.63 0.154% * 0.4197% (0.90 0.02 0.02) = 0.001% HA LEU 40 - HN ASN 35 7.96 +/- 0.38 0.220% * 0.2278% (0.49 0.02 0.02) = 0.001% HA GLU- 15 - HN ASN 35 14.09 +/- 1.77 0.011% * 0.1444% (0.31 0.02 0.02) = 0.000% HA LEU 123 - HN ASN 35 19.43 +/- 1.06 0.001% * 0.4669% (1.00 0.02 0.02) = 0.000% HA SER 13 - HN ASN 35 17.80 +/- 3.03 0.003% * 0.1444% (0.31 0.02 0.02) = 0.000% HA ILE 56 - HN ASN 35 24.36 +/- 0.85 0.000% * 0.4638% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN ASN 35 23.21 +/- 0.36 0.000% * 0.1596% (0.34 0.02 0.02) = 0.000% HA ASP- 113 - HN ASN 35 28.36 +/- 0.69 0.000% * 0.2650% (0.57 0.02 0.02) = 0.000% Distance limit 3.41 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 = 2.53, residual support = 162.1: O HE21 GLN 30 - HE22 GLN 30 1.73 +/- 0.00 99.981% * 97.6678% (0.90 2.53 162.08) = 100.000% kept HD1 TRP 27 - HE22 GLN 30 8.03 +/- 1.33 0.019% * 0.8535% (0.99 0.02 0.02) = 0.000% QD PHE 59 - HE22 GLN 30 13.53 +/- 0.99 0.000% * 0.8535% (0.99 0.02 0.02) = 0.000% HH2 TRP 49 - HE22 GLN 30 23.25 +/- 1.67 0.000% * 0.6253% (0.73 0.02 0.02) = 0.000% Distance limit 2.83 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 = 2.53, residual support = 162.1: O T HE22 GLN 30 - HE21 GLN 30 1.73 +/- 0.00 100.000% * 99.8775% (0.92 10.00 2.53 162.08) = 100.000% kept HD22 ASN 69 - HE21 GLN 30 15.22 +/- 1.39 0.000% * 0.0656% (0.61 1.00 0.02 0.02) = 0.000% HN TRP 49 - HE21 GLN 30 20.92 +/- 1.49 0.000% * 0.0569% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 2.69 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 = 0.252, support = 0.0198, residual support = 0.0198: HA VAL 42 - HN GLN 30 11.69 +/- 0.36 7.421% * 6.4793% (0.25 0.02 0.02) = 45.907% kept HA VAL 42 - HN LYS+ 99 7.70 +/- 0.28 88.301% * 0.4257% (0.02 0.02 0.02) = 35.889% kept HA GLN 90 - HN GLN 30 19.71 +/- 0.53 0.325% * 25.0767% (0.97 0.02 0.02) = 7.788% kept HA ALA 110 - HN GLN 30 22.55 +/- 0.45 0.143% * 25.9267% (1.00 0.02 0.02) = 3.542% kept HA VAL 107 - HN GLN 30 21.22 +/- 0.52 0.208% * 8.8635% (0.34 0.02 0.02) = 1.763% kept HA VAL 107 - HN LYS+ 99 13.91 +/- 0.19 2.604% * 0.5823% (0.02 0.02 0.02) = 1.448% kept HA PHE 55 - HN GLN 30 25.52 +/- 0.99 0.069% * 21.7040% (0.84 0.02 0.02) = 1.430% kept HA ALA 91 - HN GLN 30 21.13 +/- 1.50 0.234% * 5.7850% (0.22 0.02 0.02) = 1.292% kept HA ALA 110 - HN LYS+ 99 19.35 +/- 0.36 0.360% * 1.7034% (0.07 0.02 0.02) = 0.585% HA GLN 90 - HN LYS+ 99 23.01 +/- 0.43 0.127% * 1.6475% (0.06 0.02 0.02) = 0.199% HA PHE 55 - HN LYS+ 99 24.74 +/- 0.60 0.082% * 1.4259% (0.05 0.02 0.02) = 0.111% HA ALA 91 - HN LYS+ 99 23.01 +/- 0.31 0.127% * 0.3801% (0.01 0.02 0.02) = 0.046% Distance limit 4.08 A violated in 20 structures by 3.47 A, eliminated. Peak unassigned. Peak 346 (8.09, 7.95, 120.58 ppm): 4 chemical-shift based assignments, quality = 0.782, support = 4.97, residual support = 39.0: HN ALA 34 - HN LYS+ 33 2.63 +/- 0.12 54.619% * 80.3447% (0.90 4.91 43.98) = 83.621% kept HN GLN 32 - HN LYS+ 33 2.71 +/- 0.09 45.381% * 18.9415% (0.20 5.25 13.68) = 16.379% kept HN LEU 80 - HN LYS+ 33 17.38 +/- 0.43 0.001% * 0.3522% (0.97 0.02 0.02) = 0.000% HN CYS 53 - HN LYS+ 33 26.30 +/- 1.04 0.000% * 0.3617% (0.99 0.02 0.02) = 0.000% Distance limit 2.97 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 = 54.0: O HD21 ASN 35 - HD22 ASN 35 1.73 +/- 0.00 100.000% * 95.5852% (0.73 2.00 53.95) = 100.000% kept HD2 HIS 22 - HD22 ASN 35 20.05 +/- 1.58 0.000% * 1.3134% (1.00 0.02 0.02) = 0.000% HN THR 23 - HD22 ASN 35 17.43 +/- 1.46 0.000% * 0.4490% (0.34 0.02 0.02) = 0.000% HN LEU 67 - HD22 ASN 35 20.15 +/- 1.37 0.000% * 0.9559% (0.73 0.02 0.02) = 0.000% QE PHE 95 - HD22 ASN 35 19.27 +/- 1.61 0.000% * 0.4063% (0.31 0.02 0.02) = 0.000% HD1 TRP 49 - HD22 ASN 35 30.05 +/- 1.95 0.000% * 1.2903% (0.98 0.02 0.02) = 0.000% Distance limit 2.55 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 = 45.7: T HN ASN 35 - HN GLU- 36 2.31 +/- 0.02 99.994% * 99.7986% (0.99 10.00 5.30 45.75) = 100.000% kept T HN LYS+ 99 - HN GLU- 36 11.93 +/- 0.60 0.006% * 0.1363% (0.14 10.00 0.02 0.02) = 0.000% HN ALA 12 - HN GLU- 36 19.36 +/- 4.12 0.001% * 0.0651% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.24 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 = 0.37, support = 3.61, residual support = 14.2: HN GLU- 36 - HN SER 37 2.44 +/- 0.10 80.627% * 34.5245% (0.25 3.97 18.78) = 69.533% kept HN THR 39 - HN SER 37 3.11 +/- 0.09 19.362% * 62.9941% (0.65 2.79 3.63) = 30.467% kept HN TRP 27 - HN SER 37 15.09 +/- 0.25 0.001% * 0.6910% (0.99 0.02 0.02) = 0.000% HN LYS+ 102 - HN SER 37 11.59 +/- 1.31 0.008% * 0.0943% (0.14 0.02 0.02) = 0.000% HN ALA 61 - HN SER 37 21.07 +/- 0.38 0.000% * 0.4789% (0.69 0.02 0.02) = 0.000% HD1 TRP 87 - HN SER 37 20.87 +/- 0.51 0.000% * 0.4228% (0.61 0.02 0.02) = 0.000% HE3 TRP 87 - HN SER 37 19.67 +/- 0.64 0.000% * 0.2616% (0.38 0.02 0.02) = 0.000% HN ALA 91 - HN SER 37 27.93 +/- 1.16 0.000% * 0.5328% (0.76 0.02 0.02) = 0.000% Distance limit 3.14 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 = 0.934, support = 5.36, residual support = 22.3: HN THR 39 - HN LYS+ 38 2.74 +/- 0.05 85.019% * 83.8058% (0.95 5.48 22.95) = 96.904% kept HN GLU- 36 - HN LYS+ 38 3.67 +/- 0.08 14.938% * 15.2398% (0.57 1.66 0.63) = 3.096% kept HN LYS+ 102 - HN LYS+ 38 10.16 +/- 1.23 0.041% * 0.1214% (0.38 0.02 0.02) = 0.000% HN TRP 27 - HN LYS+ 38 16.46 +/- 0.20 0.002% * 0.2472% (0.76 0.02 0.02) = 0.000% HD1 TRP 87 - HN LYS+ 38 21.17 +/- 0.44 0.000% * 0.2986% (0.92 0.02 0.02) = 0.000% HN ALA 61 - HN LYS+ 38 21.72 +/- 0.43 0.000% * 0.1104% (0.34 0.02 0.02) = 0.000% HE3 TRP 87 - HN LYS+ 38 19.47 +/- 0.62 0.001% * 0.0438% (0.14 0.02 0.02) = 0.000% HN ALA 91 - HN LYS+ 38 28.30 +/- 1.17 0.000% * 0.1330% (0.41 0.02 0.02) = 0.000% Distance limit 3.20 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 = 4.6, residual support = 43.3: O HA ASN 35 - HN GLU- 36 3.58 +/- 0.01 87.952% * 55.0268% (0.38 4.70 45.75) = 91.038% kept HA SER 37 - HN GLU- 36 5.03 +/- 0.08 11.527% * 41.3140% (0.38 3.53 18.78) = 8.958% kept HA LEU 40 - HN GLU- 36 9.41 +/- 0.31 0.273% * 0.6237% (1.00 0.02 0.02) = 0.003% HA LYS+ 99 - HN GLU- 36 10.12 +/- 0.55 0.186% * 0.1555% (0.25 0.02 0.02) = 0.001% HA GLU- 15 - HN GLU- 36 14.25 +/- 1.86 0.038% * 0.5900% (0.95 0.02 0.02) = 0.000% HA SER 13 - HN GLU- 36 17.30 +/- 3.13 0.013% * 0.5900% (0.95 0.02 0.02) = 0.000% HA GLN 17 - HN GLU- 36 17.93 +/- 0.97 0.006% * 0.2341% (0.38 0.02 0.02) = 0.000% HA LEU 123 - HN GLU- 36 20.50 +/- 1.03 0.003% * 0.3281% (0.53 0.02 0.02) = 0.000% HA PRO 58 - HN GLU- 36 24.75 +/- 0.35 0.001% * 0.6019% (0.97 0.02 0.02) = 0.000% HA THR 46 - HN GLU- 36 24.27 +/- 0.56 0.001% * 0.2796% (0.45 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 36 26.25 +/- 0.80 0.001% * 0.2564% (0.41 0.02 0.02) = 0.000% Distance limit 4.05 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 = 5.47, residual support = 82.9: O HA GLU- 36 - HN GLU- 36 2.83 +/- 0.03 99.998% * 99.2339% (0.69 5.47 82.93) = 100.000% kept HA LYS+ 66 - HN GLU- 36 20.80 +/- 0.50 0.001% * 0.3627% (0.69 0.02 0.02) = 0.000% HA LYS+ 81 - HN GLU- 36 23.80 +/- 0.42 0.000% * 0.2989% (0.57 0.02 0.02) = 0.000% HA ALA 124 - HN GLU- 36 20.95 +/- 1.55 0.001% * 0.1045% (0.20 0.02 0.02) = 0.000% Distance limit 3.25 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 = 3.76, residual support = 25.1: O HA SER 37 - HN SER 37 2.92 +/- 0.00 99.775% * 97.2835% (0.97 3.76 25.12) = 99.999% kept HA LEU 40 - HN SER 37 8.38 +/- 0.20 0.179% * 0.2819% (0.53 0.02 0.02) = 0.001% HA GLU- 15 - HN SER 37 13.28 +/- 1.94 0.022% * 0.3891% (0.73 0.02 0.02) = 0.000% HA VAL 42 - HN SER 37 12.93 +/- 0.34 0.013% * 0.2402% (0.45 0.02 0.02) = 0.000% HA SER 13 - HN SER 37 16.52 +/- 3.12 0.007% * 0.3891% (0.73 0.02 0.02) = 0.000% HA GLN 17 - HN SER 37 16.92 +/- 1.11 0.003% * 0.5171% (0.97 0.02 0.02) = 0.000% HA THR 46 - HN SER 37 24.70 +/- 0.42 0.000% * 0.5311% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN SER 37 23.99 +/- 0.41 0.000% * 0.3681% (0.69 0.02 0.02) = 0.000% Distance limit 3.49 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 = 18.8: O HA GLU- 36 - HN SER 37 3.52 +/- 0.03 99.995% * 98.3670% (0.34 4.29 18.78) = 100.000% kept HA LYS+ 66 - HN SER 37 19.12 +/- 0.62 0.004% * 1.2977% (0.97 0.02 0.02) = 0.000% HA LYS+ 81 - HN SER 37 25.19 +/- 0.38 0.001% * 0.3353% (0.25 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.07 A, kept. Peak 355 (4.41, 7.88, 117.58 ppm): 10 chemical-shift based assignments, quality = 0.726, support = 4.25, residual support = 8.54: O HA SER 37 - HN LYS+ 38 3.23 +/- 0.06 99.324% * 96.3672% (0.73 4.25 8.54) = 99.996% kept HA LEU 40 - HN LYS+ 38 7.56 +/- 0.13 0.620% * 0.5220% (0.84 0.02 0.02) = 0.003% HA GLU- 15 - HN LYS+ 38 14.88 +/- 1.96 0.017% * 0.6031% (0.97 0.02 0.02) = 0.000% HA SER 13 - HN LYS+ 38 18.35 +/- 3.08 0.006% * 0.6031% (0.97 0.02 0.02) = 0.000% HA VAL 42 - HN LYS+ 38 12.92 +/- 0.20 0.025% * 0.1237% (0.20 0.02 0.02) = 0.000% HA GLN 17 - HN LYS+ 38 18.11 +/- 1.15 0.004% * 0.4538% (0.73 0.02 0.02) = 0.000% HA LEU 123 - HN LYS+ 38 18.22 +/- 1.07 0.003% * 0.1391% (0.22 0.02 0.02) = 0.000% HA PRO 58 - HN LYS+ 38 24.59 +/- 0.42 0.001% * 0.5912% (0.95 0.02 0.02) = 0.000% HA THR 46 - HN LYS+ 38 25.36 +/- 0.28 0.000% * 0.5004% (0.80 0.02 0.02) = 0.000% HA ILE 56 - HN LYS+ 38 26.15 +/- 0.74 0.000% * 0.0964% (0.15 0.02 0.02) = 0.000% Distance limit 3.69 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 3.90 +/- 0.09 99.980% * 93.5619% (0.97 0.63 0.63) = 100.000% kept HA ALA 124 - HN LYS+ 38 18.15 +/- 1.53 0.011% * 1.4923% (0.49 0.02 0.02) = 0.000% HA LYS+ 66 - HN LYS+ 38 19.46 +/- 0.62 0.007% * 1.0458% (0.34 0.02 0.02) = 0.000% HA LYS+ 81 - HN LYS+ 38 26.00 +/- 0.42 0.001% * 2.7495% (0.90 0.02 0.02) = 0.000% HA ARG+ 54 - HN LYS+ 38 30.02 +/- 0.79 0.000% * 1.1506% (0.38 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 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 = 3.7, residual support = 36.3: O HA THR 39 - HN THR 39 2.85 +/- 0.02 99.983% * 97.0203% (1.00 3.70 36.32) = 100.000% kept HA ILE 103 - HN THR 39 12.80 +/- 0.35 0.013% * 0.3804% (0.73 0.02 0.02) = 0.000% HA ASP- 44 - HN THR 39 16.94 +/- 0.17 0.002% * 0.2756% (0.53 0.02 0.02) = 0.000% HA MET 11 - HN THR 39 20.94 +/- 3.77 0.001% * 0.2550% (0.49 0.02 0.02) = 0.000% HA ALA 57 - HN THR 39 22.01 +/- 0.44 0.000% * 0.4004% (0.76 0.02 0.02) = 0.000% HA GLU- 79 - HN THR 39 25.84 +/- 0.58 0.000% * 0.5192% (0.99 0.02 0.02) = 0.000% HB THR 77 - HN THR 39 25.42 +/- 0.35 0.000% * 0.3177% (0.61 0.02 0.02) = 0.000% HA SER 85 - HN THR 39 25.83 +/- 0.34 0.000% * 0.3177% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - HN THR 39 32.28 +/- 0.61 0.000% * 0.5135% (0.98 0.02 0.02) = 0.000% Distance limit 3.55 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 = 4.02, residual support = 23.4: O HA THR 39 - HN LEU 40 2.31 +/- 0.03 99.987% * 97.2463% (1.00 4.02 23.42) = 100.000% kept HA ILE 103 - HN LEU 40 10.74 +/- 0.44 0.010% * 0.3516% (0.73 0.02 0.02) = 0.000% HA ASP- 44 - HN LEU 40 14.46 +/- 0.19 0.002% * 0.2547% (0.53 0.02 0.02) = 0.000% HA ALA 57 - HN LEU 40 18.93 +/- 0.50 0.000% * 0.3700% (0.76 0.02 0.02) = 0.000% HA MET 11 - HN LEU 40 22.28 +/- 3.30 0.000% * 0.2357% (0.49 0.02 0.02) = 0.000% HA GLU- 79 - HN LEU 40 25.58 +/- 0.57 0.000% * 0.4799% (0.99 0.02 0.02) = 0.000% HB THR 77 - HN LEU 40 24.05 +/- 0.39 0.000% * 0.2937% (0.61 0.02 0.02) = 0.000% HA SER 85 - HN LEU 40 25.29 +/- 0.38 0.000% * 0.2937% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - HN LEU 40 29.35 +/- 0.57 0.000% * 0.4746% (0.98 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 359 (4.40, 8.88, 128.13 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.09, residual support = 99.5: O HA LEU 40 - HN LEU 40 2.78 +/- 0.02 95.894% * 97.8391% (1.00 5.09 99.53) = 99.996% kept HA LYS+ 99 - HN LEU 40 4.89 +/- 0.42 3.739% * 0.0959% (0.25 0.02 14.97) = 0.004% HA ASN 35 - HN LEU 40 7.95 +/- 0.36 0.184% * 0.1444% (0.38 0.02 0.02) = 0.000% HA SER 37 - HN LEU 40 8.38 +/- 0.07 0.128% * 0.1444% (0.38 0.02 0.02) = 0.000% HA GLU- 15 - HN LEU 40 12.64 +/- 1.74 0.017% * 0.3639% (0.95 0.02 0.02) = 0.000% HA LEU 123 - HN LEU 40 11.31 +/- 0.99 0.025% * 0.2024% (0.53 0.02 0.02) = 0.000% HA GLN 17 - HN LEU 40 13.66 +/- 1.18 0.008% * 0.1444% (0.38 0.02 0.02) = 0.000% HA SER 13 - HN LEU 40 17.90 +/- 2.48 0.002% * 0.3639% (0.95 0.02 0.02) = 0.000% HA PRO 58 - HN LEU 40 18.48 +/- 0.54 0.001% * 0.3712% (0.97 0.02 0.02) = 0.000% HA ILE 56 - HN LEU 40 20.11 +/- 0.71 0.001% * 0.1581% (0.41 0.02 0.02) = 0.000% HA THR 46 - HN LEU 40 21.29 +/- 0.24 0.000% * 0.1725% (0.45 0.02 0.02) = 0.000% Distance limit 3.82 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 = 4.52, residual support = 71.7: O HA VAL 41 - HN VAL 41 2.92 +/- 0.01 99.993% * 97.4905% (0.22 4.52 71.66) = 100.000% kept HA PHE 45 - HN VAL 41 14.89 +/- 0.21 0.006% * 1.4823% (0.76 0.02 0.02) = 0.000% HA THR 23 - HN VAL 41 19.02 +/- 0.55 0.001% * 0.2993% (0.15 0.02 0.02) = 0.000% HA ASP- 78 - HN VAL 41 23.58 +/- 0.47 0.000% * 0.7279% (0.38 0.02 0.02) = 0.000% Distance limit 4.54 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 = 0.98, support = 4.94, residual support = 18.6: O HA LEU 40 - HN VAL 41 2.25 +/- 0.04 79.490% * 88.5219% (1.00 5.02 19.09) = 97.292% kept HA LYS+ 99 - HN VAL 41 2.86 +/- 0.25 20.432% * 9.5836% (0.25 2.18 0.02) = 2.707% kept HA ASN 35 - HN VAL 41 7.43 +/- 0.53 0.066% * 0.1324% (0.38 0.02 0.02) = 0.000% HA SER 37 - HN VAL 41 10.91 +/- 0.23 0.006% * 0.1324% (0.38 0.02 0.02) = 0.000% HA GLU- 15 - HN VAL 41 14.77 +/- 1.60 0.001% * 0.3338% (0.95 0.02 0.02) = 0.000% HA LEU 123 - HN VAL 41 13.08 +/- 0.83 0.002% * 0.1857% (0.53 0.02 0.02) = 0.000% HA GLN 17 - HN VAL 41 15.18 +/- 0.88 0.001% * 0.1324% (0.38 0.02 0.02) = 0.000% HA PRO 58 - HN VAL 41 18.18 +/- 0.42 0.000% * 0.3406% (0.97 0.02 0.02) = 0.000% HA SER 13 - HN VAL 41 20.24 +/- 2.34 0.000% * 0.3338% (0.95 0.02 0.02) = 0.000% HA THR 46 - HN VAL 41 18.48 +/- 0.21 0.000% * 0.1582% (0.45 0.02 0.02) = 0.000% HA ILE 56 - HN VAL 41 18.51 +/- 0.81 0.000% * 0.1451% (0.41 0.02 0.02) = 0.000% Distance limit 2.98 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 = 5.14, residual support = 30.9: T HN LEU 98 - HN VAL 41 3.18 +/- 0.30 100.000% *100.0000% (0.97 10.00 5.14 30.92) = 100.000% kept Distance limit 3.97 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 = 1.5, residual support = 5.95: HA PHE 72 - HN VAL 42 3.76 +/- 0.41 100.000% *100.0000% (0.22 1.50 5.95) = 100.000% kept Distance limit 4.01 A violated in 0 structures by 0.06 A, kept. Peak 364 (4.85, 8.95, 126.35 ppm): 4 chemical-shift based assignments, quality = 0.223, support = 4.91, residual support = 19.9: O HA VAL 41 - HN VAL 42 2.19 +/- 0.00 99.994% * 97.6897% (0.22 4.91 19.94) = 100.000% kept HA PHE 45 - HN VAL 42 11.34 +/- 0.12 0.005% * 1.3646% (0.76 0.02 0.02) = 0.000% HA THR 23 - HN VAL 42 15.75 +/- 0.54 0.001% * 0.2755% (0.15 0.02 0.02) = 0.000% HA ASP- 78 - HN VAL 42 20.14 +/- 0.36 0.000% * 0.6702% (0.38 0.02 0.02) = 0.000% Distance limit 3.12 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 = 5.39, residual support = 85.2: O HA VAL 42 - HN VAL 42 2.93 +/- 0.01 99.948% * 98.7378% (0.87 5.39 85.23) = 100.000% kept HA GLN 17 - HN VAL 42 11.91 +/- 0.62 0.024% * 0.1304% (0.31 0.02 0.02) = 0.000% HA SER 37 - HN VAL 42 12.53 +/- 0.30 0.017% * 0.1304% (0.31 0.02 0.02) = 0.000% HA ALA 110 - HN VAL 42 16.16 +/- 0.40 0.004% * 0.2392% (0.57 0.02 0.02) = 0.000% HA THR 46 - HN VAL 42 14.99 +/- 0.22 0.006% * 0.1054% (0.25 0.02 0.02) = 0.000% HA PHE 55 - HN VAL 42 19.76 +/- 0.75 0.001% * 0.3665% (0.87 0.02 0.02) = 0.000% HA GLN 90 - HN VAL 42 19.46 +/- 0.72 0.001% * 0.2903% (0.69 0.02 0.02) = 0.000% Distance limit 3.75 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 = 5.08, residual support = 41.6: O HA VAL 42 - HN VAL 43 2.22 +/- 0.02 99.989% * 98.8394% (1.00 5.08 41.58) = 100.000% kept HA THR 46 - HN VAL 43 11.66 +/- 0.15 0.005% * 0.2207% (0.57 0.02 0.02) = 0.000% HA GLN 17 - HN VAL 43 13.79 +/- 0.63 0.002% * 0.2522% (0.65 0.02 0.02) = 0.000% HA ALA 110 - HN VAL 43 12.57 +/- 0.31 0.003% * 0.0972% (0.25 0.02 0.02) = 0.000% HA SER 37 - HN VAL 43 16.55 +/- 0.29 0.001% * 0.2522% (0.65 0.02 0.02) = 0.000% HA GLN 90 - HN VAL 43 15.84 +/- 0.71 0.001% * 0.1330% (0.34 0.02 0.02) = 0.000% HA PHE 55 - HN VAL 43 17.28 +/- 0.71 0.000% * 0.2051% (0.53 0.02 0.02) = 0.000% Distance limit 2.94 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 = 2.75, residual support = 6.14: HA LYS+ 74 - HN ASP- 44 3.19 +/- 0.40 99.628% * 96.0105% (0.28 2.75 6.14) = 99.997% kept HA VAL 41 - HN ASP- 44 8.64 +/- 0.20 0.325% * 0.4961% (0.20 0.02 0.02) = 0.002% HA MET 92 - HN ASP- 44 12.46 +/- 0.24 0.036% * 2.1745% (0.87 0.02 0.02) = 0.001% HA HIS 122 - HN ASP- 44 15.22 +/- 0.70 0.011% * 1.3189% (0.53 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.05 A, kept. Peak 369 (4.67, 8.78, 123.55 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 3.7, residual support = 15.3: O HA VAL 43 - HN ASP- 44 2.23 +/- 0.04 99.968% * 99.0263% (0.87 3.70 15.33) = 100.000% kept HA LEU 71 - HN ASP- 44 9.58 +/- 0.29 0.016% * 0.3000% (0.49 0.02 0.02) = 0.000% HA HIS 22 - HN ASP- 44 9.84 +/- 0.71 0.015% * 0.3000% (0.49 0.02 0.02) = 0.000% HA ASN 69 - HN ASP- 44 15.39 +/- 0.36 0.001% * 0.3738% (0.61 0.02 0.02) = 0.000% Distance limit 3.18 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 = 35.0: O HA ASP- 44 - HN ASP- 44 2.92 +/- 0.00 99.931% * 94.5244% (0.49 3.77 35.01) = 100.000% kept HB THR 77 - HN ASP- 44 11.27 +/- 0.31 0.030% * 0.4230% (0.41 0.02 0.02) = 0.000% HA ASP- 86 - HN ASP- 44 14.70 +/- 0.32 0.006% * 1.0266% (1.00 0.02 0.02) = 0.000% HA ILE 103 - HN ASP- 44 12.34 +/- 0.31 0.018% * 0.3176% (0.31 0.02 0.02) = 0.000% HA LEU 104 - HN ASP- 44 15.26 +/- 0.36 0.005% * 0.7067% (0.69 0.02 0.02) = 0.000% HA GLU- 14 - HN ASP- 44 17.31 +/- 1.47 0.003% * 1.0085% (0.98 0.02 0.02) = 0.000% HA SER 85 - HN ASP- 44 15.08 +/- 0.25 0.005% * 0.4230% (0.41 0.02 0.02) = 0.000% HA ALA 12 - HN ASP- 44 21.97 +/- 2.31 0.001% * 1.0289% (1.00 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 44 24.23 +/- 3.32 0.001% * 0.5413% (0.53 0.02 0.02) = 0.000% Distance limit 3.78 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 = 27.1: T HN THR 94 - HN PHE 45 2.73 +/- 0.23 99.966% * 99.8815% (0.84 10.00 3.30 27.09) = 100.000% kept HN GLU- 79 - HN PHE 45 10.54 +/- 0.27 0.034% * 0.1185% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.94 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 = 4.93, residual support = 77.2: QD PHE 45 - HN PHE 45 2.20 +/- 0.21 99.996% * 98.3415% (0.53 4.93 77.18) = 100.000% kept HD2 HIS 122 - HN PHE 45 13.10 +/- 0.62 0.003% * 0.7312% (0.97 0.02 0.02) = 0.000% HE22 GLN 116 - HN PHE 45 18.27 +/- 0.99 0.000% * 0.7167% (0.95 0.02 0.02) = 0.000% HE22 GLN 17 - HN PHE 45 18.06 +/- 1.54 0.000% * 0.2107% (0.28 0.02 0.02) = 0.000% Distance limit 3.59 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 3.78 +/- 0.35 100.000% *100.0000% (1.00 1.89 1.89) = 100.000% kept Distance limit 4.38 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 = 4.0, residual support = 77.2: O HA PHE 45 - HN PHE 45 2.94 +/- 0.00 99.956% * 99.5688% (0.99 4.00 77.18) = 100.000% kept HA VAL 41 - HN PHE 45 12.26 +/- 0.17 0.019% * 0.2640% (0.53 0.02 0.02) = 0.000% HA ASP- 78 - HN PHE 45 11.95 +/- 0.19 0.022% * 0.0679% (0.14 0.02 0.02) = 0.000% HA HIS 122 - HN PHE 45 16.74 +/- 0.66 0.003% * 0.0993% (0.20 0.02 0.02) = 0.000% Distance limit 4.10 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 = 13.4: O HA ASP- 44 - HN PHE 45 2.29 +/- 0.01 99.891% * 96.6714% (1.00 4.04 13.41) = 100.000% kept HB THR 77 - HN PHE 45 8.45 +/- 0.26 0.041% * 0.4743% (0.99 0.02 8.67) = 0.000% HA ALA 57 - HN PHE 45 8.10 +/- 0.48 0.055% * 0.0838% (0.18 0.02 0.02) = 0.000% HA SER 85 - HN PHE 45 13.19 +/- 0.29 0.003% * 0.4743% (0.99 0.02 0.02) = 0.000% HA ILE 103 - HN PHE 45 13.44 +/- 0.26 0.002% * 0.4527% (0.95 0.02 0.02) = 0.000% HA GLU- 79 - HN PHE 45 13.13 +/- 0.27 0.003% * 0.2903% (0.61 0.02 0.02) = 0.000% HA ASP- 86 - HN PHE 45 13.98 +/- 0.20 0.002% * 0.2146% (0.45 0.02 0.02) = 0.000% HA1 GLY 51 - HN PHE 45 13.96 +/- 0.58 0.002% * 0.1967% (0.41 0.02 0.02) = 0.000% HA THR 39 - HN PHE 45 18.55 +/- 0.22 0.000% * 0.2518% (0.53 0.02 0.02) = 0.000% HA GLU- 14 - HN PHE 45 21.10 +/- 1.45 0.000% * 0.1796% (0.38 0.02 0.02) = 0.000% HA MET 11 - HN PHE 45 27.96 +/- 3.49 0.000% * 0.4775% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HN PHE 45 25.76 +/- 2.44 0.000% * 0.2329% (0.49 0.02 0.02) = 0.000% Distance limit 2.92 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 4.45 +/- 0.09 99.745% * 94.4402% (0.22 4.42 12.49) = 99.998% kept HD2 HIS 122 - HN THR 46 17.34 +/- 0.65 0.030% * 1.8170% (0.95 0.02 0.02) = 0.001% HE22 GLN 90 - HN THR 46 13.09 +/- 1.01 0.180% * 0.2964% (0.15 0.02 0.02) = 0.001% HE22 GLN 17 - HN THR 46 17.82 +/- 1.78 0.032% * 1.1650% (0.61 0.02 0.02) = 0.000% HE22 GLN 116 - HN THR 46 21.60 +/- 1.03 0.008% * 1.8537% (0.97 0.02 0.02) = 0.000% HE22 GLN 32 - HN THR 46 23.03 +/- 1.18 0.005% * 0.4276% (0.22 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.13 A, kept. Peak 377 (5.00, 8.46, 117.19 ppm): 2 chemical-shift based assignments, quality = 0.526, support = 2.74, residual support = 3.96: HA ASP- 76 - HN THR 46 2.67 +/- 0.20 99.999% * 98.8092% (0.53 2.74 3.96) = 100.000% kept HA LEU 67 - HN THR 46 19.83 +/- 1.12 0.001% * 1.1908% (0.87 0.02 0.02) = 0.000% Distance limit 3.86 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 2.29 +/- 0.04 99.932% * 99.5063% (0.76 3.97 12.49) = 100.000% kept HA ASP- 78 - HN THR 46 7.89 +/- 0.20 0.060% * 0.2463% (0.38 0.02 0.02) = 0.000% HA THR 23 - HN THR 46 11.22 +/- 0.51 0.008% * 0.1013% (0.15 0.02 0.02) = 0.000% HA VAL 41 - HN THR 46 15.31 +/- 0.20 0.001% * 0.1461% (0.22 0.02 0.02) = 0.000% Distance limit 3.09 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 2.91 +/- 0.02 99.711% * 96.4272% (0.57 3.25 34.52) = 99.999% kept HA GLN 90 - HN THR 46 8.50 +/- 1.06 0.219% * 0.3576% (0.34 0.02 0.02) = 0.001% HA VAL 42 - HN THR 46 12.46 +/- 0.17 0.016% * 1.0460% (1.00 0.02 0.02) = 0.000% HA ALA 110 - HN THR 46 10.80 +/- 0.52 0.040% * 0.2614% (0.25 0.02 0.02) = 0.000% HA PHE 55 - HN THR 46 13.77 +/- 0.65 0.009% * 0.5515% (0.53 0.02 0.02) = 0.000% HA GLN 17 - HN THR 46 16.47 +/- 0.71 0.003% * 0.6782% (0.65 0.02 0.02) = 0.000% HA SER 37 - HN THR 46 25.13 +/- 0.35 0.000% * 0.6782% (0.65 0.02 0.02) = 0.000% Distance limit 3.78 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 2.71 +/- 0.18 100.000% *100.0000% (1.00 3.62 12.03) = 100.000% kept Distance limit 4.49 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 = 0.886, support = 2.26, residual support = 10.6: O HA ALA 47 - HN ALA 47 2.93 +/- 0.01 78.797% * 78.1794% (0.90 2.36 10.77) = 93.774% kept HA CYS 50 - HN ALA 47 4.41 +/- 1.26 20.349% * 20.0838% (0.73 0.75 7.20) = 6.221% kept HA TRP 49 - HN ALA 47 6.40 +/- 0.29 0.779% * 0.3880% (0.53 0.02 14.99) = 0.005% HA VAL 108 - HN ALA 47 10.94 +/- 0.47 0.032% * 0.5906% (0.80 0.02 0.02) = 0.000% HA1 GLY 109 - HN ALA 47 10.84 +/- 0.79 0.037% * 0.5066% (0.69 0.02 0.02) = 0.000% HA CYS 21 - HN ALA 47 14.11 +/- 0.54 0.006% * 0.2516% (0.34 0.02 0.02) = 0.000% Distance limit 3.71 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 = 12.7: O HA THR 46 - HN ALA 47 2.44 +/- 0.11 99.889% * 96.2258% (0.57 3.07 12.66) = 100.000% kept HA GLN 90 - HN ALA 47 8.72 +/- 1.36 0.076% * 0.3777% (0.34 0.02 0.02) = 0.000% HA ALA 110 - HN ALA 47 9.93 +/- 0.58 0.024% * 0.2761% (0.25 0.02 0.02) = 0.000% HA PHE 55 - HN ALA 47 11.67 +/- 0.75 0.010% * 0.5826% (0.53 0.02 0.02) = 0.000% HA VAL 42 - HN ALA 47 15.96 +/- 0.12 0.001% * 1.1049% (1.00 0.02 0.02) = 0.000% HA GLN 17 - HN ALA 47 18.65 +/- 1.02 0.001% * 0.7164% (0.65 0.02 0.02) = 0.000% HA SER 37 - HN ALA 47 29.17 +/- 0.37 0.000% * 0.7164% (0.65 0.02 0.02) = 0.000% Distance limit 3.23 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 = 4.42, residual support = 14.4: T HN TRP 49 - HN SER 48 2.74 +/- 0.11 95.608% * 99.8547% (0.84 10.00 4.42 14.37) = 99.997% kept HN CYS 50 - HN SER 48 5.16 +/- 0.89 4.382% * 0.0725% (0.61 1.00 0.02 0.02) = 0.003% HN VAL 83 - HN SER 48 12.90 +/- 0.48 0.009% * 0.0237% (0.20 1.00 0.02 0.02) = 0.000% HE22 GLN 30 - HN SER 48 18.66 +/- 1.02 0.001% * 0.0491% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.52 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 = 6.14: O HA ALA 47 - HN SER 48 2.36 +/- 0.04 98.960% * 96.7910% (0.90 2.07 6.14) = 99.993% kept HA TRP 49 - HN SER 48 5.30 +/- 0.08 0.775% * 0.5480% (0.53 0.02 14.37) = 0.004% HA CYS 50 - HN SER 48 6.68 +/- 0.74 0.260% * 0.7563% (0.73 0.02 0.02) = 0.002% HA1 GLY 109 - HN SER 48 14.25 +/- 0.63 0.002% * 0.7154% (0.69 0.02 0.02) = 0.000% HA VAL 108 - HN SER 48 14.73 +/- 0.40 0.002% * 0.8340% (0.80 0.02 0.02) = 0.000% HA CYS 21 - HN SER 48 14.67 +/- 0.43 0.002% * 0.3553% (0.34 0.02 0.02) = 0.000% Distance limit 3.02 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 = 4.74, residual support = 77.6: HD1 TRP 49 - HN TRP 49 2.57 +/- 0.54 99.962% * 98.2317% (0.92 4.74 77.59) = 100.000% kept QE PHE 95 - HN TRP 49 12.17 +/- 0.43 0.016% * 0.2905% (0.65 0.02 0.02) = 0.000% HD2 HIS 22 - HN TRP 49 14.40 +/- 1.60 0.006% * 0.3596% (0.80 0.02 0.02) = 0.000% QD PHE 55 - HN TRP 49 12.89 +/- 0.93 0.011% * 0.1120% (0.25 0.02 0.02) = 0.000% HN THR 23 - HN TRP 49 16.39 +/- 0.50 0.003% * 0.3085% (0.69 0.02 0.02) = 0.000% HE3 TRP 27 - HN TRP 49 17.65 +/- 1.15 0.002% * 0.0889% (0.20 0.02 0.02) = 0.000% HN LEU 67 - HN TRP 49 24.75 +/- 0.50 0.000% * 0.4402% (0.98 0.02 0.02) = 0.000% HD21 ASN 35 - HN TRP 49 28.75 +/- 1.31 0.000% * 0.1686% (0.38 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 389 (9.45, 6.63, 116.57 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 4.42, residual support = 14.4: T HN SER 48 - HN TRP 49 2.74 +/- 0.11 100.000% *100.0000% (0.84 10.00 4.42 14.37) = 100.000% kept Distance limit 3.56 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 = 0.928, support = 2.09, residual support = 5.37: O HA CYS 50 - HN CYS 50 2.62 +/- 0.34 53.669% * 49.1335% (0.98 1.97 7.14) = 54.021% kept O HA TRP 49 - HN CYS 50 2.88 +/- 0.54 45.489% * 49.3339% (0.87 2.23 3.29) = 45.974% kept HA ALA 47 - HN CYS 50 5.61 +/- 1.03 0.834% * 0.2885% (0.57 0.02 7.20) = 0.005% HA1 GLY 109 - HN CYS 50 11.94 +/- 0.69 0.005% * 0.4918% (0.97 0.02 0.02) = 0.000% HA VAL 108 - HN CYS 50 13.49 +/- 0.52 0.002% * 0.2285% (0.45 0.02 0.02) = 0.000% HA CYS 21 - HN CYS 50 17.94 +/- 1.36 0.000% * 0.3500% (0.69 0.02 0.02) = 0.000% HA LYS+ 102 - HN CYS 50 28.27 +/- 0.87 0.000% * 0.1738% (0.34 0.02 0.02) = 0.000% Distance limit 3.86 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 = 0.856, support = 4.56, residual support = 72.2: O HA TRP 49 - HN TRP 49 2.91 +/- 0.04 82.483% * 50.3366% (0.87 4.73 77.59) = 91.993% kept HA ALA 47 - HN TRP 49 3.99 +/- 0.23 13.309% * 17.0869% (0.57 2.46 14.99) = 5.039% kept HA CYS 50 - HN TRP 49 4.82 +/- 0.26 4.189% * 31.9776% (0.98 2.66 3.29) = 2.968% kept HA1 GLY 109 - HN TRP 49 13.18 +/- 0.68 0.010% * 0.2368% (0.97 0.02 0.02) = 0.000% HA VAL 108 - HN TRP 49 14.39 +/- 0.47 0.006% * 0.1100% (0.45 0.02 0.02) = 0.000% HA CYS 21 - HN TRP 49 16.99 +/- 0.38 0.002% * 0.1685% (0.69 0.02 0.02) = 0.000% HA LYS+ 102 - HN TRP 49 28.22 +/- 0.50 0.000% * 0.0837% (0.34 0.02 0.02) = 0.000% Distance limit 3.89 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 = 2.01, residual support = 77.6: O HD1 TRP 49 - HE1 TRP 49 2.64 +/- 0.00 99.986% * 96.9696% (0.92 2.01 77.59) = 100.000% kept HD2 HIS 22 - HE1 TRP 49 15.65 +/- 1.33 0.003% * 1.0340% (0.99 0.02 0.02) = 0.000% QE PHE 95 - HE1 TRP 49 13.46 +/- 1.76 0.009% * 0.2322% (0.22 0.02 0.02) = 0.000% HN THR 23 - HE1 TRP 49 16.76 +/- 0.64 0.002% * 0.2601% (0.25 0.02 0.02) = 0.000% HN LEU 67 - HE1 TRP 49 26.58 +/- 1.86 0.000% * 0.6327% (0.61 0.02 0.02) = 0.000% HD21 ASN 35 - HE1 TRP 49 28.45 +/- 1.57 0.000% * 0.8713% (0.84 0.02 0.02) = 0.000% Distance limit 3.72 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 = 0.975, support = 1.35, residual support = 1.26: O HA CYS 50 - HN GLY 51 2.77 +/- 0.50 88.641% * 69.0853% (0.98 1.39 1.32) = 95.252% kept HA TRP 49 - HN GLY 51 4.55 +/- 0.71 10.947% * 27.8600% (0.87 0.63 0.02) = 4.744% kept HA ALA 47 - HN GLY 51 8.10 +/- 1.02 0.357% * 0.5750% (0.57 0.02 0.02) = 0.003% HA1 GLY 109 - HN GLY 51 10.64 +/- 1.03 0.041% * 0.9802% (0.97 0.02 0.02) = 0.001% HA VAL 108 - HN GLY 51 12.92 +/- 0.60 0.012% * 0.4554% (0.45 0.02 0.02) = 0.000% HA CYS 21 - HN GLY 51 20.13 +/- 1.18 0.001% * 0.6977% (0.69 0.02 0.02) = 0.000% HA LYS+ 102 - HN GLY 51 28.74 +/- 0.66 0.000% * 0.3464% (0.34 0.02 0.02) = 0.000% Distance limit 3.78 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 = 3.12, residual support = 9.75: O HA1 GLY 51 - HN GLY 51 2.36 +/- 0.25 99.966% * 97.1340% (0.92 3.12 9.75) = 100.000% kept HA ALA 57 - HN GLY 51 10.98 +/- 1.00 0.017% * 0.6682% (0.99 0.02 0.02) = 0.000% HB THR 77 - HN GLY 51 11.18 +/- 0.67 0.011% * 0.1874% (0.28 0.02 0.02) = 0.000% HA GLU- 79 - HN GLY 51 16.02 +/- 1.28 0.001% * 0.5152% (0.76 0.02 0.02) = 0.000% HA ASP- 44 - HN GLY 51 14.26 +/- 0.79 0.003% * 0.1501% (0.22 0.02 0.02) = 0.000% HA SER 85 - HN GLY 51 18.47 +/- 0.74 0.001% * 0.1874% (0.28 0.02 0.02) = 0.000% HA SER 117 - HN GLY 51 22.10 +/- 0.71 0.000% * 0.2081% (0.31 0.02 0.02) = 0.000% HA ILE 103 - HN GLY 51 24.86 +/- 0.59 0.000% * 0.2530% (0.38 0.02 0.02) = 0.000% HA THR 39 - HN GLY 51 30.23 +/- 0.81 0.000% * 0.5631% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN GLY 51 35.30 +/- 4.41 0.000% * 0.1334% (0.20 0.02 0.02) = 0.000% Distance limit 3.97 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 = 5.23, residual support = 29.1: T HN ARG+ 54 - HN CYS 53 2.74 +/- 0.05 99.992% * 99.1159% (0.98 10.00 5.23 29.13) = 100.000% kept T HN ASP- 62 - HN CYS 53 13.59 +/- 0.85 0.007% * 0.7343% (0.73 10.00 0.02 0.02) = 0.000% HN LEU 31 - HN CYS 53 23.14 +/- 1.04 0.000% * 0.0654% (0.65 1.00 0.02 0.02) = 0.000% HN LYS+ 38 - HN CYS 53 29.99 +/- 0.83 0.000% * 0.0845% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.38 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 = 5.23, residual support = 29.1: T HN CYS 53 - HN ARG+ 54 2.74 +/- 0.05 99.988% * 99.6035% (0.85 10.00 5.23 29.13) = 100.000% kept T HN CYS 53 - HN ASP- 62 13.59 +/- 0.85 0.007% * 0.1864% (0.16 10.00 0.02 0.02) = 0.000% HN LEU 80 - HN ARG+ 54 16.66 +/- 0.65 0.002% * 0.0763% (0.65 1.00 0.02 0.02) = 0.000% HN ALA 34 - HN ASP- 62 18.61 +/- 0.28 0.001% * 0.0118% (0.10 1.00 0.02 0.02) = 0.000% HN LEU 80 - HN ASP- 62 19.43 +/- 0.59 0.001% * 0.0143% (0.12 1.00 0.02 0.02) = 0.000% HN THR 26 - HN ARG+ 54 23.84 +/- 0.58 0.000% * 0.0379% (0.32 1.00 0.02 0.02) = 0.000% HN ALA 34 - HN ARG+ 54 26.14 +/- 0.65 0.000% * 0.0629% (0.54 1.00 0.02 0.02) = 0.000% HN THR 26 - HN ASP- 62 21.78 +/- 0.50 0.000% * 0.0071% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.52 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 = 0.229, support = 0.02, residual support = 0.02: HN GLN 17 - HN ASP- 62 11.10 +/- 0.43 76.541% * 4.3392% (0.10 0.02 0.02) = 58.294% kept HD21 ASN 69 - HN ASP- 62 14.30 +/- 0.99 17.598% * 5.8573% (0.14 0.02 0.02) = 18.092% kept HN TRP 87 - HN ARG+ 54 19.84 +/- 0.44 2.433% * 29.7440% (0.69 0.02 0.02) = 12.700% kept HN GLN 17 - HN ARG+ 54 21.07 +/- 1.09 1.712% * 23.1904% (0.54 0.02 0.02) = 6.967% kept HD21 ASN 69 - HN ARG+ 54 25.76 +/- 1.00 0.502% * 31.3037% (0.72 0.02 0.02) = 2.761% kept HN TRP 87 - HN ASP- 62 22.24 +/- 0.34 1.214% * 5.5654% (0.13 0.02 0.02) = 1.186% kept Distance limit 3.70 A violated in 20 structures by 6.92 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 = 16.3: HN PHE 55 - HN ILE 56 2.35 +/- 0.17 99.878% * 99.1179% (0.95 3.94 16.26) = 100.000% kept HN ASP- 62 - HN ILE 56 9.55 +/- 0.55 0.024% * 0.1640% (0.31 0.02 0.02) = 0.000% HN ALA 88 - HZ2 TRP 87 8.30 +/- 0.08 0.056% * 0.0200% (0.04 0.02 4.92) = 0.000% HN LEU 31 - HZ2 TRP 87 8.92 +/- 0.57 0.041% * 0.0087% (0.02 0.02 1.96) = 0.000% HN ALA 88 - HN ILE 56 20.08 +/- 0.58 0.000% * 0.4610% (0.87 0.02 0.02) = 0.000% HN LEU 31 - HN ILE 56 22.52 +/- 0.63 0.000% * 0.1995% (0.38 0.02 0.02) = 0.000% HN PHE 55 - HZ2 TRP 87 21.74 +/- 0.69 0.000% * 0.0218% (0.04 0.02 0.02) = 0.000% HN ASP- 62 - HZ2 TRP 87 19.94 +/- 0.47 0.000% * 0.0071% (0.01 0.02 0.02) = 0.000% Distance limit 3.55 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 = 25.6: HN ALA 57 - HN ILE 56 2.90 +/- 0.86 99.867% * 98.8726% (0.87 4.52 25.60) = 100.000% kept HE21 GLN 116 - HN ILE 56 13.01 +/- 1.12 0.067% * 0.4034% (0.80 0.02 0.02) = 0.000% HN ALA 120 - HN ILE 56 14.74 +/- 0.54 0.015% * 0.2071% (0.41 0.02 0.02) = 0.000% HE21 GLN 90 - HN ILE 56 18.89 +/- 1.76 0.005% * 0.4518% (0.90 0.02 0.02) = 0.000% HE21 GLN 90 - HZ2 TRP 87 14.14 +/- 1.76 0.038% * 0.0196% (0.04 0.02 0.02) = 0.000% HN ALA 57 - HZ2 TRP 87 19.52 +/- 0.92 0.005% * 0.0190% (0.04 0.02 0.02) = 0.000% HE21 GLN 116 - HZ2 TRP 87 24.22 +/- 1.13 0.001% * 0.0175% (0.03 0.02 0.02) = 0.000% HN ALA 120 - HZ2 TRP 87 21.73 +/- 0.77 0.002% * 0.0090% (0.02 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 5 structures by 0.31 A, kept. Peak 402 (4.41, 7.59, 115.08 ppm): 20 chemical-shift based assignments, quality = 0.154, support = 5.05, residual support = 117.6: O HA ILE 56 - HN ILE 56 2.92 +/- 0.01 99.251% * 85.3841% (0.15 5.05 117.61) = 99.985% kept HA PRO 58 - HN ILE 56 7.38 +/- 0.48 0.412% * 2.0733% (0.95 0.02 0.02) = 0.010% HA THR 46 - HN ILE 56 8.20 +/- 0.75 0.237% * 1.7550% (0.80 0.02 0.02) = 0.005% HA GLN 17 - HN ILE 56 16.71 +/- 0.90 0.003% * 1.5915% (0.73 0.02 0.02) = 0.000% HA VAL 42 - HN ILE 56 15.70 +/- 0.41 0.004% * 0.4337% (0.20 0.02 0.02) = 0.000% HA GLU- 15 - HN ILE 56 21.68 +/- 0.74 0.001% * 2.1151% (0.97 0.02 0.02) = 0.000% HA VAL 42 - HZ2 TRP 87 9.94 +/- 0.36 0.066% * 0.0188% (0.01 0.02 0.02) = 0.000% HA LEU 40 - HN ILE 56 21.79 +/- 0.43 0.001% * 1.8307% (0.84 0.02 0.02) = 0.000% HA THR 46 - HZ2 TRP 87 13.70 +/- 0.39 0.009% * 0.0762% (0.03 0.02 0.02) = 0.000% HA LEU 40 - HZ2 TRP 87 13.92 +/- 0.43 0.009% * 0.0794% (0.04 0.02 0.02) = 0.000% HA LEU 123 - HN ILE 56 19.20 +/- 0.82 0.001% * 0.4879% (0.22 0.02 0.02) = 0.000% HA SER 13 - HN ILE 56 26.92 +/- 1.57 0.000% * 2.1151% (0.97 0.02 0.02) = 0.000% HA SER 37 - HN ILE 56 29.39 +/- 0.52 0.000% * 1.5915% (0.73 0.02 0.02) = 0.000% HA GLU- 15 - HZ2 TRP 87 20.16 +/- 1.25 0.001% * 0.0918% (0.04 0.02 0.02) = 0.000% HA SER 37 - HZ2 TRP 87 19.11 +/- 0.41 0.001% * 0.0691% (0.03 0.02 0.02) = 0.000% HA PRO 58 - HZ2 TRP 87 21.03 +/- 0.53 0.001% * 0.0900% (0.04 0.02 0.02) = 0.000% HA GLN 17 - HZ2 TRP 87 20.26 +/- 0.56 0.001% * 0.0691% (0.03 0.02 0.02) = 0.000% HA SER 13 - HZ2 TRP 87 24.72 +/- 2.93 0.000% * 0.0918% (0.04 0.02 0.02) = 0.000% HA ILE 56 - HZ2 TRP 87 19.25 +/- 1.10 0.001% * 0.0147% (0.01 0.02 0.02) = 0.000% HA LEU 123 - HZ2 TRP 87 22.87 +/- 1.00 0.000% * 0.0212% (0.01 0.02 0.02) = 0.000% Distance limit 3.46 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 = 25.6: HN ILE 56 - HN ALA 57 2.90 +/- 0.86 98.519% * 98.3645% (0.98 4.52 25.60) = 99.994% kept HN LEU 63 - HN ALA 57 8.59 +/- 0.66 1.009% * 0.4095% (0.92 0.02 0.02) = 0.004% HN LYS+ 111 - HN ALA 57 9.27 +/- 0.61 0.460% * 0.3978% (0.90 0.02 0.02) = 0.002% HN ALA 84 - HN ALA 57 18.85 +/- 0.75 0.005% * 0.3978% (0.90 0.02 0.02) = 0.000% HZ2 TRP 87 - HN ALA 57 19.52 +/- 0.92 0.005% * 0.0777% (0.18 0.02 0.02) = 0.000% HD21 ASN 28 - HN ALA 57 22.04 +/- 1.02 0.002% * 0.1369% (0.31 0.02 0.02) = 0.000% HE21 GLN 32 - HN ALA 57 28.21 +/- 1.31 0.000% * 0.2159% (0.49 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 5 structures by 0.30 A, kept. Peak 404 (8.20, 7.25, 119.50 ppm): 4 chemical-shift based assignments, quality = 0.468, support = 4.26, residual support = 16.3: T HN PHE 60 - HN PHE 59 2.95 +/- 0.06 99.551% * 97.7864% (0.47 10.00 4.26 16.30) = 99.999% kept T HN THR 118 - HN PHE 59 9.79 +/- 0.38 0.077% * 0.6051% (0.29 10.00 0.02 9.62) = 0.000% HN GLN 116 - HN PHE 59 7.57 +/- 0.42 0.370% * 0.0282% (0.14 1.00 0.02 0.02) = 0.000% T HN GLU- 15 - HN PHE 59 19.26 +/- 0.64 0.001% * 1.5803% (0.76 10.00 0.02 0.02) = 0.000% Distance limit 3.17 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 = 0.313, support = 4.23, residual support = 49.2: O HA PHE 59 - HN PHE 59 2.72 +/- 0.01 74.842% * 60.9699% (0.24 4.87 55.40) = 83.477% kept HA ILE 56 - HN PHE 59 3.35 +/- 0.45 25.132% * 35.9372% (0.69 0.99 17.65) = 16.523% kept HA ASP- 113 - HN PHE 59 10.89 +/- 0.54 0.019% * 0.7281% (0.69 0.02 0.02) = 0.000% HA LEU 123 - HN PHE 59 13.86 +/- 0.55 0.004% * 0.6501% (0.62 0.02 0.02) = 0.000% HA LYS+ 99 - HN PHE 59 18.81 +/- 0.30 0.001% * 0.8047% (0.76 0.02 0.02) = 0.000% HA LEU 40 - HN PHE 59 17.71 +/- 0.34 0.001% * 0.1607% (0.15 0.02 0.02) = 0.000% HA ASN 35 - HN PHE 59 23.61 +/- 0.45 0.000% * 0.7494% (0.71 0.02 0.02) = 0.000% Distance limit 3.20 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 2.78 +/- 0.17 99.885% * 96.4512% (0.76 4.21 23.20) = 99.999% kept HA1 GLY 51 - HN ALA 57 10.47 +/- 1.21 0.051% * 0.5872% (0.98 0.02 0.02) = 0.000% HA ASP- 44 - HN ALA 57 9.77 +/- 0.84 0.057% * 0.3152% (0.53 0.02 0.02) = 0.000% HB THR 77 - HN ALA 57 14.95 +/- 0.74 0.005% * 0.3634% (0.61 0.02 0.02) = 0.000% HA GLU- 79 - HN ALA 57 18.76 +/- 0.77 0.001% * 0.5938% (0.99 0.02 0.02) = 0.000% HA ILE 103 - HN ALA 57 19.98 +/- 0.92 0.001% * 0.4350% (0.73 0.02 0.02) = 0.000% HA THR 39 - HN ALA 57 22.56 +/- 1.03 0.000% * 0.5991% (1.00 0.02 0.02) = 0.000% HA SER 85 - HN ALA 57 21.72 +/- 0.70 0.000% * 0.3634% (0.61 0.02 0.02) = 0.000% HA MET 11 - HN ALA 57 28.87 +/- 3.21 0.000% * 0.2916% (0.49 0.02 0.02) = 0.000% Distance limit 3.37 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 = 0.972, support = 4.37, residual support = 25.6: O HA ILE 56 - HN ALA 57 3.07 +/- 0.31 93.473% * 68.3343% (0.99 4.34 25.60) = 97.017% kept HA PRO 58 - HN ALA 57 4.84 +/- 0.15 6.499% * 30.2203% (0.34 5.57 24.86) = 2.983% kept HA ASP- 113 - HN ALA 57 12.63 +/- 0.64 0.020% * 0.1801% (0.57 0.02 0.02) = 0.000% HA LEU 123 - HN ALA 57 17.45 +/- 0.83 0.003% * 0.3173% (1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HN ALA 57 21.29 +/- 1.03 0.001% * 0.2852% (0.90 0.02 0.02) = 0.000% HA LEU 40 - HN ALA 57 20.23 +/- 0.98 0.001% * 0.1548% (0.49 0.02 0.02) = 0.000% HA GLU- 15 - HN ALA 57 19.20 +/- 0.57 0.002% * 0.0982% (0.31 0.02 0.02) = 0.000% HA ASN 35 - HN ALA 57 25.57 +/- 0.92 0.000% * 0.3117% (0.98 0.02 0.02) = 0.000% HA SER 13 - HN ALA 57 24.43 +/- 1.41 0.000% * 0.0982% (0.31 0.02 0.02) = 0.000% Distance limit 4.01 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 = 5.28, residual support = 41.8: T HN PHE 60 - HN ALA 61 2.48 +/- 0.07 99.979% * 97.7864% (0.61 10.00 5.28 41.81) = 100.000% kept T HN THR 118 - HN ALA 61 12.40 +/- 0.34 0.007% * 0.6051% (0.38 10.00 0.02 0.02) = 0.000% T HN GLU- 15 - HN ALA 61 15.28 +/- 0.75 0.002% * 1.5803% (0.98 10.00 0.02 0.02) = 0.000% HN GLN 116 - HN ALA 61 11.10 +/- 0.39 0.013% * 0.0282% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.36 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 = 0.541, support = 4.44, residual support = 33.6: QD PHE 60 - HN ALA 61 3.44 +/- 1.01 66.087% * 49.1680% (0.57 4.77 41.81) = 80.154% kept HN PHE 59 - HN ALA 61 4.15 +/- 0.18 30.629% * 24.2097% (0.41 3.23 0.59) = 18.291% kept QE PHE 59 - HN ALA 61 6.38 +/- 0.23 2.396% * 26.1742% (0.80 1.79 0.59) = 1.547% kept HN LYS+ 66 - HN ALA 61 7.62 +/- 0.32 0.886% * 0.3573% (0.98 0.02 0.02) = 0.008% HN LYS+ 81 - HN ALA 61 20.21 +/- 0.54 0.002% * 0.0909% (0.25 0.02 0.02) = 0.000% Distance limit 3.91 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 = 1.07, residual support = 1.06: HA PRO 58 - HN ALA 61 3.19 +/- 0.13 98.478% * 90.1027% (0.97 1.07 1.07) = 99.988% kept HA ILE 56 - HN ALA 61 6.81 +/- 0.40 1.105% * 0.7198% (0.41 0.02 0.02) = 0.009% HA GLN 17 - HN ALA 61 8.66 +/- 0.69 0.303% * 0.6571% (0.38 0.02 0.02) = 0.002% HA THR 46 - HN ALA 61 11.00 +/- 0.84 0.069% * 0.7850% (0.45 0.02 0.02) = 0.001% HA GLU- 15 - HN ALA 61 13.82 +/- 0.49 0.016% * 1.6563% (0.95 0.02 0.02) = 0.000% HA LEU 123 - HN ALA 61 13.85 +/- 0.73 0.016% * 0.9212% (0.53 0.02 0.02) = 0.000% HA LEU 40 - HN ALA 61 16.18 +/- 0.48 0.006% * 1.7509% (1.00 0.02 0.02) = 0.000% HA SER 13 - HN ALA 61 19.40 +/- 1.22 0.002% * 1.6563% (0.95 0.02 0.02) = 0.000% HA LYS+ 99 - HN ALA 61 17.66 +/- 0.48 0.004% * 0.4366% (0.25 0.02 0.02) = 0.000% HA ASN 35 - HN ALA 61 21.47 +/- 0.40 0.001% * 0.6571% (0.38 0.02 0.02) = 0.000% HA SER 37 - HN ALA 61 22.48 +/- 0.52 0.001% * 0.6571% (0.38 0.02 0.02) = 0.000% Distance limit 3.81 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 = 1.98: HA ALA 57 - HN ALA 61 4.21 +/- 0.22 98.575% * 84.4592% (0.41 2.00 1.98) = 99.970% kept HA ASP- 44 - HN ALA 61 8.79 +/- 0.34 1.263% * 1.7826% (0.87 0.02 0.02) = 0.027% HA1 GLY 51 - HN ALA 61 15.72 +/- 0.79 0.039% * 1.4923% (0.73 0.02 0.02) = 0.001% HB THR 77 - HN ALA 61 16.80 +/- 0.56 0.026% * 1.8971% (0.92 0.02 0.02) = 0.001% HA ILE 103 - HN ALA 61 17.95 +/- 0.37 0.017% * 2.0144% (0.98 0.02 0.02) = 0.000% HA THR 39 - HN ALA 61 17.83 +/- 0.59 0.019% * 1.7165% (0.84 0.02 0.02) = 0.000% HA GLU- 79 - HN ALA 61 19.16 +/- 0.58 0.012% * 1.8430% (0.90 0.02 0.02) = 0.000% HA GLU- 14 - HN ALA 61 16.68 +/- 1.06 0.029% * 0.3171% (0.15 0.02 0.02) = 0.000% HA MET 11 - HN ALA 61 24.10 +/- 2.74 0.005% * 1.7165% (0.84 0.02 0.02) = 0.000% HA SER 85 - HN ALA 61 22.83 +/- 0.42 0.004% * 1.8971% (0.92 0.02 0.02) = 0.000% HA ALA 12 - HN ALA 61 21.72 +/- 2.11 0.008% * 0.4575% (0.22 0.02 0.02) = 0.000% HA ASP- 86 - HN ALA 61 23.38 +/- 0.38 0.004% * 0.4067% (0.20 0.02 0.02) = 0.000% Distance limit 4.31 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 = 5.86, residual support = 42.5: T HN ASP- 62 - HN LEU 63 2.50 +/- 0.06 99.990% * 99.7221% (0.98 10.00 5.86 42.54) = 100.000% kept HN ARG+ 54 - HN LEU 63 14.22 +/- 0.75 0.003% * 0.0939% (0.92 1.00 0.02 0.02) = 0.000% HN PHE 55 - HN LEU 63 12.91 +/- 0.74 0.006% * 0.0382% (0.38 1.00 0.02 0.02) = 0.000% HN LEU 31 - HN LEU 63 17.70 +/- 0.63 0.001% * 0.0962% (0.95 1.00 0.02 0.02) = 0.000% HN LYS+ 38 - HN LEU 63 19.84 +/- 0.46 0.000% * 0.0495% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.39 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 = 6.95, residual support = 55.0: T HN ALA 64 - HN LEU 63 2.82 +/- 0.13 100.000% *100.0000% (0.97 10.00 6.95 54.96) = 100.000% kept Distance limit 3.24 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 = 4.63, residual support = 28.2: T HN LYS+ 65 - HN ALA 64 2.58 +/- 0.10 100.000% *100.0000% (0.97 10.00 4.63 28.22) = 100.000% kept Distance limit 3.42 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 = 6.95, residual support = 55.0: HN LEU 63 - HN ALA 64 2.82 +/- 0.13 99.979% * 99.0229% (0.99 6.95 54.96) = 100.000% kept HN ILE 56 - HN ALA 64 12.68 +/- 0.61 0.013% * 0.2719% (0.95 0.02 0.02) = 0.000% HN LYS+ 111 - HN ALA 64 15.04 +/- 0.33 0.005% * 0.1743% (0.61 0.02 0.02) = 0.000% HD21 ASN 28 - HN ALA 64 19.36 +/- 0.82 0.001% * 0.1743% (0.61 0.02 0.02) = 0.000% HZ2 TRP 87 - HN ALA 64 18.06 +/- 0.41 0.002% * 0.1182% (0.41 0.02 0.02) = 0.000% HN ALA 84 - HN ALA 64 20.72 +/- 0.44 0.001% * 0.1743% (0.61 0.02 0.02) = 0.000% HE21 GLN 32 - HN ALA 64 21.80 +/- 0.82 0.001% * 0.0640% (0.22 0.02 0.02) = 0.000% Distance limit 3.59 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 = 4.63, residual support = 28.2: T HN ALA 64 - HN LYS+ 65 2.58 +/- 0.10 100.000% *100.0000% (0.67 10.00 4.63 28.22) = 100.000% kept Distance limit 3.30 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 = 6.15, residual support = 26.9: HN LYS+ 66 - HN LYS+ 65 2.56 +/- 0.14 99.498% * 99.3318% (0.68 6.15 26.94) = 99.999% kept QD PHE 60 - HN LYS+ 65 6.62 +/- 0.28 0.374% * 0.1866% (0.39 0.02 0.02) = 0.001% QE PHE 59 - HN LYS+ 65 8.82 +/- 0.20 0.063% * 0.2639% (0.55 0.02 0.02) = 0.000% HN PHE 59 - HN LYS+ 65 8.74 +/- 0.17 0.066% * 0.1355% (0.28 0.02 0.02) = 0.000% HN LYS+ 81 - HN LYS+ 65 23.96 +/- 0.52 0.000% * 0.0822% (0.17 0.02 0.02) = 0.000% Distance limit 3.11 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 = 1.01, residual support = 3.79: HA ASP- 62 - HN LYS+ 65 3.26 +/- 0.17 99.988% * 96.2557% (0.67 1.01 3.79) = 100.000% kept HA SER 117 - HN LYS+ 65 15.29 +/- 0.49 0.010% * 1.4367% (0.50 0.02 0.02) = 0.000% HB THR 26 - HN LYS+ 65 19.57 +/- 0.58 0.002% * 1.9611% (0.68 0.02 0.02) = 0.000% HA SER 82 - HN LYS+ 65 26.60 +/- 0.48 0.000% * 0.3465% (0.12 0.02 0.02) = 0.000% Distance limit 3.90 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 = 6.15, residual support = 26.9: T HN LYS+ 65 - HN LYS+ 66 2.56 +/- 0.14 100.000% *100.0000% (0.97 10.00 6.15 26.94) = 100.000% kept Distance limit 3.09 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 = 5.02, residual support = 113.7: O HA LYS+ 66 - HN LYS+ 66 2.91 +/- 0.01 99.999% * 99.7566% (0.97 5.02 113.74) = 100.000% kept HA GLU- 36 - HN LYS+ 66 21.64 +/- 0.46 0.001% * 0.1406% (0.34 0.02 0.02) = 0.000% HA LYS+ 81 - HN LYS+ 66 25.66 +/- 0.50 0.000% * 0.1028% (0.25 0.02 0.02) = 0.000% Distance limit 3.35 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 = 0.0761, support = 0.02, residual support = 46.7: HD22 ASN 28 - HE3 TRP 27 5.15 +/- 0.38 99.974% * 11.1670% (0.08 0.02 46.82) = 99.791% kept HD22 ASN 28 - HN LEU 67 20.60 +/- 0.61 0.026% * 88.8330% (0.61 0.02 0.02) = 0.209% Distance limit 4.27 A violated in 15 structures by 0.88 A, eliminated. Peak unassigned. Peak 422 (4.99, 7.34, 119.88 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 6.11, residual support = 59.7: O HA LEU 67 - HN LEU 67 2.68 +/- 0.32 99.942% * 99.8768% (1.00 6.11 59.66) = 100.000% kept HA ASP- 76 - HE3 TRP 27 9.84 +/- 0.97 0.056% * 0.0092% (0.03 0.02 0.02) = 0.000% HA LEU 67 - HE3 TRP 27 16.91 +/- 1.32 0.002% * 0.0411% (0.13 0.02 0.02) = 0.000% HA ASP- 76 - HN LEU 67 19.45 +/- 0.29 0.001% * 0.0729% (0.22 0.02 0.02) = 0.000% Distance limit 3.67 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 = 4.54, residual support = 10.5: O HA LYS+ 66 - HN LEU 67 3.57 +/- 0.06 99.860% * 99.6424% (0.97 4.54 10.46) = 100.000% kept HA LYS+ 81 - HE3 TRP 27 11.65 +/- 1.32 0.116% * 0.0143% (0.03 0.02 0.02) = 0.000% HA GLU- 36 - HN LEU 67 19.65 +/- 0.52 0.004% * 0.1552% (0.34 0.02 0.02) = 0.000% HA GLU- 36 - HE3 TRP 27 15.61 +/- 1.27 0.016% * 0.0195% (0.04 0.02 0.02) = 0.000% HA LYS+ 66 - HE3 TRP 27 19.84 +/- 0.75 0.004% * 0.0552% (0.12 0.02 0.02) = 0.000% HA LYS+ 81 - HN LEU 67 25.54 +/- 0.49 0.001% * 0.1134% (0.25 0.02 0.02) = 0.000% Distance limit 3.80 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 = 26.3: T HN VAL 70 - HN ASN 69 2.16 +/- 0.41 99.998% * 99.9644% (0.87 10.00 5.26 26.27) = 100.000% kept HN LYS+ 33 - HN ASN 69 14.27 +/- 0.64 0.002% * 0.0356% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.26 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 = 5.42, residual support = 59.8: O HA ASN 69 - HN ASN 69 2.77 +/- 0.19 99.992% * 99.3508% (0.76 5.42 59.77) = 100.000% kept HA VAL 43 - HN ASN 69 13.64 +/- 0.63 0.007% * 0.2333% (0.49 0.02 0.02) = 0.000% HA HIS 22 - HN ASN 69 21.63 +/- 0.47 0.000% * 0.4158% (0.87 0.02 0.02) = 0.000% Distance limit 3.87 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 = 3.25, residual support = 59.8: O T HD22 ASN 69 - HD21 ASN 69 1.73 +/- 0.00 100.000% * 99.9103% (0.52 10.00 3.25 59.77) = 100.000% kept HE22 GLN 30 - HD21 ASN 69 14.98 +/- 1.12 0.000% * 0.0656% (0.34 1.00 0.02 0.02) = 0.000% HN TRP 49 - HD21 ASN 69 29.76 +/- 0.63 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 = 3.25, residual support = 59.8: O HD21 ASN 69 - HD22 ASN 69 1.73 +/- 0.00 99.999% * 98.5197% (0.52 3.25 59.77) = 100.000% kept HN GLN 17 - HD22 ASN 69 12.11 +/- 1.73 0.001% * 0.6558% (0.56 0.02 0.02) = 0.000% HN TRP 87 - HD22 ASN 69 25.52 +/- 1.36 0.000% * 0.6217% (0.53 0.02 0.02) = 0.000% HE3 TRP 87 - HD22 ASN 69 22.43 +/- 1.55 0.000% * 0.2029% (0.17 0.02 0.02) = 0.000% Distance limit 2.46 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 = 35.7: QE PHE 72 - HN VAL 70 3.61 +/- 0.39 99.993% * 97.1675% (0.45 1.50 35.68) = 100.000% kept HD22 ASN 28 - HN VAL 70 18.09 +/- 0.76 0.007% * 2.8325% (0.98 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.01 A, kept. Peak 429 (8.83, 7.98, 124.64 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 5.26, residual support = 26.3: T HN ASN 69 - HN VAL 70 2.16 +/- 0.41 99.995% * 99.9392% (0.87 10.00 5.26 26.27) = 100.000% kept HN GLY 101 - HN VAL 70 12.99 +/- 0.85 0.004% * 0.0287% (0.25 1.00 0.02 0.02) = 0.000% HN ASN 28 - HN VAL 70 17.92 +/- 0.60 0.001% * 0.0320% (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 430 (4.73, 7.98, 124.64 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 1.06, residual support = 1.06: HA PRO 68 - HN VAL 70 4.06 +/- 0.51 100.000% *100.0000% (0.99 1.06 1.06) = 100.000% kept Distance limit 4.10 A violated in 2 structures by 0.21 A, kept. Peak 431 (4.00, 7.98, 124.64 ppm): 11 chemical-shift based assignments, quality = 0.835, support = 3.89, residual support = 81.7: O HA VAL 70 - HN VAL 70 2.91 +/- 0.02 99.689% * 96.2765% (0.84 3.89 81.66) = 99.999% kept HA VAL 18 - HN VAL 70 8.70 +/- 0.77 0.165% * 0.5713% (0.97 0.02 0.02) = 0.001% HB2 SER 37 - HN VAL 70 9.20 +/- 0.73 0.115% * 0.1171% (0.20 0.02 0.02) = 0.000% HA LYS+ 33 - HN VAL 70 12.58 +/- 0.68 0.016% * 0.5906% (1.00 0.02 0.02) = 0.000% HA GLN 116 - HN VAL 70 15.18 +/- 0.90 0.005% * 0.4944% (0.84 0.02 0.02) = 0.000% HA GLU- 29 - HN VAL 70 17.20 +/- 0.63 0.002% * 0.5802% (0.98 0.02 0.02) = 0.000% HA GLN 32 - HN VAL 70 15.08 +/- 0.47 0.005% * 0.1827% (0.31 0.02 0.02) = 0.000% HB2 SER 82 - HN VAL 70 25.24 +/- 0.87 0.000% * 0.5464% (0.92 0.02 0.02) = 0.000% HA SER 48 - HN VAL 70 25.38 +/- 0.50 0.000% * 0.3351% (0.57 0.02 0.02) = 0.000% HA ALA 88 - HN VAL 70 26.90 +/- 0.49 0.000% * 0.2019% (0.34 0.02 0.02) = 0.000% HD2 PRO 52 - HN VAL 70 25.00 +/- 0.91 0.000% * 0.1037% (0.18 0.02 0.02) = 0.000% Distance limit 3.72 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 = 6.56, residual support = 137.1: O HA LEU 71 - HN LEU 71 2.89 +/- 0.01 99.819% * 99.8180% (1.00 6.56 137.12) = 100.000% kept HA VAL 43 - HN LEU 71 8.44 +/- 0.40 0.169% * 0.0678% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HN LEU 71 13.02 +/- 0.22 0.012% * 0.1142% (0.38 0.02 0.02) = 0.000% Distance limit 4.11 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 = 5.32, residual support = 32.9: O HA VAL 70 - HN LEU 71 2.28 +/- 0.02 99.843% * 98.2187% (1.00 5.32 32.88) = 100.000% kept HA VAL 18 - HN LEU 71 8.49 +/- 0.40 0.039% * 0.2538% (0.69 0.02 0.02) = 0.000% HB2 SER 37 - HN LEU 71 8.06 +/- 0.40 0.054% * 0.1799% (0.49 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 71 9.69 +/- 0.56 0.019% * 0.3205% (0.87 0.02 0.02) = 0.000% HA1 GLY 16 - HN LEU 71 10.00 +/- 1.87 0.042% * 0.0731% (0.20 0.02 0.02) = 0.000% HA GLU- 29 - HN LEU 71 13.59 +/- 0.59 0.002% * 0.2683% (0.73 0.02 0.02) = 0.000% HA GLN 116 - HN LEU 71 16.05 +/- 0.80 0.001% * 0.3695% (1.00 0.02 0.02) = 0.000% HB2 SER 82 - HN LEU 71 21.30 +/- 0.93 0.000% * 0.2241% (0.61 0.02 0.02) = 0.000% HA SER 48 - HN LEU 71 23.70 +/- 0.43 0.000% * 0.0921% (0.25 0.02 0.02) = 0.000% Distance limit 2.82 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 = 3.93: HA VAL 41 - HN LEU 71 3.86 +/- 0.16 99.567% * 98.6149% (1.00 2.00 3.93) = 99.996% kept HA HIS 122 - HN LEU 71 10.07 +/- 0.93 0.400% * 0.8255% (0.84 0.02 0.02) = 0.003% HA PHE 45 - HN LEU 71 14.83 +/- 0.39 0.032% * 0.5596% (0.57 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.07 A, kept. Peak 435 (8.93, 8.15, 128.27 ppm): 3 chemical-shift based assignments, quality = 0.606, support = 3.19, residual support = 4.3: HN VAL 42 - HN LEU 71 4.05 +/- 0.32 95.359% * 98.3854% (0.61 3.19 4.30) = 99.965% kept HN LEU 73 - HN LEU 71 7.12 +/- 0.23 3.505% * 0.6172% (0.61 0.02 0.02) = 0.023% HN ILE 19 - HN LEU 71 8.63 +/- 0.26 1.136% * 0.9974% (0.98 0.02 0.02) = 0.012% Distance limit 4.35 A violated in 0 structures by 0.02 A, kept. Peak 436 (6.67, 9.36, 127.59 ppm): 3 chemical-shift based assignments, quality = 0.448, support = 5.4, residual support = 86.1: QD PHE 72 - HN PHE 72 2.97 +/- 0.35 99.868% * 98.8778% (0.45 5.40 86.12) = 99.999% kept HD22 ASN 69 - HN PHE 72 10.09 +/- 0.55 0.083% * 0.5935% (0.73 0.02 0.02) = 0.000% QE PHE 45 - HN PHE 72 10.93 +/- 0.34 0.049% * 0.5287% (0.65 0.02 0.02) = 0.000% Distance limit 3.62 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 = 5.14, residual support = 86.1: O HA PHE 72 - HN PHE 72 2.93 +/- 0.00 100.000% *100.0000% (0.53 5.14 86.12) = 100.000% kept Distance limit 4.02 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 = 5.4, residual support = 20.0: O HA LEU 71 - HN PHE 72 2.20 +/- 0.03 99.883% * 99.7791% (1.00 5.40 20.05) = 100.000% kept HA VAL 43 - HN PHE 72 7.09 +/- 0.36 0.095% * 0.0823% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HN PHE 72 8.93 +/- 0.27 0.023% * 0.1387% (0.38 0.02 0.02) = 0.000% Distance limit 3.37 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 = 0.464, support = 0.02, residual support = 0.02: HA PHE 45 - HN PHE 72 12.52 +/- 0.43 60.428% * 7.2068% (0.18 0.02 0.02) = 35.488% kept HA THR 23 - HN PHE 72 15.89 +/- 0.47 14.530% * 29.8815% (0.73 0.02 0.02) = 35.380% kept HB THR 23 - HN PHE 72 16.05 +/- 0.40 13.752% * 9.1616% (0.22 0.02 0.02) = 10.267% kept HA LEU 80 - HN PHE 72 17.44 +/- 0.72 8.445% * 14.0368% (0.34 0.02 0.02) = 9.660% kept HA ASP- 78 - HN PHE 72 20.83 +/- 0.16 2.844% * 39.7133% (0.97 0.02 0.02) = 9.205% kept Distance limit 4.23 A violated in 20 structures by 7.27 A, eliminated. Peak unassigned. Peak 440 (7.61, 8.95, 120.59 ppm): 5 chemical-shift based assignments, quality = 0.487, support = 1.09, residual support = 1.29: QE PHE 60 - HN LEU 73 2.85 +/- 1.16 99.260% * 90.8269% (0.49 1.09 1.29) = 99.983% kept HN LEU 63 - HN LEU 73 9.22 +/- 0.44 0.466% * 1.4013% (0.41 0.02 0.02) = 0.007% HZ2 TRP 87 - HN LEU 73 11.08 +/- 0.45 0.143% * 3.3785% (0.99 0.02 0.02) = 0.005% HD21 ASN 28 - HN LEU 73 11.85 +/- 0.73 0.101% * 3.3412% (0.98 0.02 0.14) = 0.004% HN ILE 56 - HN LEU 73 14.38 +/- 0.49 0.030% * 1.0521% (0.31 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.04 A, kept. Peak 441 (5.57, 8.95, 120.59 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 6.4, residual support = 166.4: O HA LEU 73 - HN LEU 73 2.91 +/- 0.02 100.000% *100.0000% (0.95 6.40 166.36) = 100.000% kept Distance limit 3.68 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 = 5.14, residual support = 39.8: O HA PHE 72 - HN LEU 73 2.23 +/- 0.04 100.000% *100.0000% (0.53 5.14 39.80) = 100.000% kept Distance limit 2.93 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 = 0.53, support = 3.85, residual support = 8.13: HA VAL 43 - HN LEU 73 3.25 +/- 0.40 95.597% * 70.1213% (0.53 3.88 8.24) = 98.753% kept HA LEU 71 - HN LEU 73 6.04 +/- 0.19 2.868% * 29.4593% (0.84 1.03 0.02) = 1.245% kept HA ALA 20 - HN LEU 73 6.82 +/- 0.28 1.409% * 0.0929% (0.14 0.02 0.02) = 0.002% HA HIS 22 - HN LEU 73 10.99 +/- 0.34 0.078% * 0.1358% (0.20 0.02 0.02) = 0.000% HA ASN 69 - HN LEU 73 11.94 +/- 0.22 0.047% * 0.1908% (0.28 0.02 0.02) = 0.000% Distance limit 4.12 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 = 3.8, residual support = 10.1: T HN CYS 21 - HN LYS+ 74 2.26 +/- 0.24 99.996% * 95.8247% (0.12 10.00 3.80 10.07) = 100.000% kept T HN ILE 119 - HN LYS+ 74 17.05 +/- 0.67 0.001% * 3.0978% (0.40 10.00 0.02 0.02) = 0.000% HN ILE 89 - HN LYS+ 74 15.20 +/- 0.50 0.001% * 0.4381% (0.57 1.00 0.02 0.02) = 0.000% HN SER 37 - HN LYS+ 74 16.18 +/- 0.41 0.001% * 0.5176% (0.67 1.00 0.02 0.02) = 0.000% HN LYS+ 38 - HN LYS+ 74 17.40 +/- 0.46 0.001% * 0.1218% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 4.00 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 = 0.567, support = 4.09, residual support = 17.3: T HN ILE 19 - HN LYS+ 74 4.41 +/- 0.24 49.715% * 72.7788% (0.54 10.00 3.25 8.25) = 72.977% kept HN LEU 73 - HN LYS+ 74 4.41 +/- 0.03 49.406% * 27.1170% (0.64 1.00 6.35 41.69) = 27.022% kept HN VAL 42 - HN LYS+ 74 8.76 +/- 0.49 0.865% * 0.0854% (0.64 1.00 0.02 0.02) = 0.001% HN LYS+ 106 - HN LYS+ 74 17.28 +/- 0.44 0.014% * 0.0188% (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 446 (5.56, 8.48, 121.30 ppm): 1 chemical-shift based assignment, quality = 0.684, support = 5.62, residual support = 41.7: O HA LEU 73 - HN LYS+ 74 2.42 +/- 0.11 100.000% *100.0000% (0.68 5.62 41.69) = 100.000% kept Distance limit 2.88 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 = 6.12, residual support = 178.0: O HA LYS+ 74 - HN LYS+ 74 2.93 +/- 0.00 99.940% * 98.1646% (0.20 6.12 178.04) = 100.000% kept HA VAL 41 - HN LYS+ 74 10.41 +/- 0.52 0.053% * 0.2282% (0.14 0.02 0.02) = 0.000% HA MET 92 - HN LYS+ 74 15.25 +/- 0.38 0.005% * 1.0004% (0.61 0.02 0.02) = 0.000% HA HIS 122 - HN LYS+ 74 18.15 +/- 0.96 0.002% * 0.6068% (0.37 0.02 0.02) = 0.000% Distance limit 3.91 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 2.67 +/- 0.29 99.925% * 99.7086% (0.68 3.73 8.19) = 100.000% kept HA LEU 71 - HN LYS+ 74 9.18 +/- 0.22 0.075% * 0.2914% (0.37 0.02 0.02) = 0.000% Distance limit 3.56 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 = 6.0, residual support = 27.7: O HA LYS+ 74 - HN VAL 75 2.22 +/- 0.04 99.993% * 99.3342% (0.61 6.00 27.66) = 100.000% kept HA MET 92 - HN VAL 75 11.08 +/- 0.29 0.007% * 0.5443% (1.00 0.02 0.02) = 0.000% HA HIS 122 - HN VAL 75 18.74 +/- 0.85 0.000% * 0.1215% (0.22 0.02 0.02) = 0.000% Distance limit 2.93 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 = 35.8: O HA ASP- 76 - HN ASP- 76 2.87 +/- 0.03 99.999% * 97.6631% (0.22 3.75 35.81) = 100.000% kept HA LEU 67 - HN ASP- 76 20.55 +/- 1.28 0.001% * 2.3369% (1.00 0.02 0.02) = 0.000% Distance limit 3.80 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 2.21 +/- 0.01 99.919% * 97.6608% (0.65 3.42 9.35) = 100.000% kept HA LYS+ 111 - HN VAL 108 7.41 +/- 0.41 0.075% * 0.1746% (0.20 0.02 0.02) = 0.000% HA ALA 91 - HN VAL 108 12.80 +/- 0.81 0.003% * 0.7067% (0.80 0.02 0.02) = 0.000% HA PRO 52 - HN VAL 108 12.97 +/- 0.87 0.003% * 0.6062% (0.69 0.02 0.02) = 0.000% HA TRP 27 - HN VAL 108 19.24 +/- 0.39 0.000% * 0.8517% (0.97 0.02 0.02) = 0.000% Distance limit 2.90 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 = 5.47, residual support = 28.8: T HN ASP- 78 - HN THR 77 2.75 +/- 0.05 98.968% * 99.9203% (0.98 10.00 5.47 28.76) = 99.999% kept HN VAL 75 - HN THR 77 5.94 +/- 0.27 1.031% * 0.0618% (0.61 1.00 0.02 0.34) = 0.001% HN LYS+ 112 - HN THR 77 17.80 +/- 0.57 0.001% * 0.0179% (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 453 (9.28, 8.52, 119.25 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 5.47, residual support = 28.8: T HN THR 77 - HN ASP- 78 2.75 +/- 0.05 100.000% *100.0000% (1.00 10.00 5.47 28.76) = 100.000% kept Distance limit 3.56 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 = 3.8, residual support = 15.2: T HN GLU- 79 - HN ASP- 78 2.38 +/- 0.07 99.981% * 99.9158% (0.99 10.00 3.80 15.18) = 100.000% kept HN THR 94 - HN ASP- 78 9.98 +/- 0.35 0.019% * 0.0842% (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 455 (8.53, 8.02, 121.50 ppm): 2 chemical-shift based assignments, quality = 0.563, support = 3.8, residual support = 15.2: T HN ASP- 78 - HN GLU- 79 2.38 +/- 0.07 99.931% * 99.9001% (0.56 10.00 3.80 15.18) = 100.000% kept HN VAL 75 - HN GLU- 79 8.01 +/- 0.24 0.069% * 0.0999% (0.56 1.00 0.02 0.02) = 0.000% Distance limit 2.89 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 = 4.29, residual support = 53.6: O HA GLU- 79 - HN GLU- 79 2.86 +/- 0.03 98.423% * 97.3892% (0.60 4.29 53.63) = 99.995% kept HB THR 77 - HN GLU- 79 5.77 +/- 0.24 1.524% * 0.2780% (0.37 0.02 0.02) = 0.004% HA SER 85 - HN GLU- 79 11.60 +/- 0.33 0.023% * 0.2780% (0.37 0.02 0.02) = 0.000% HA ASP- 44 - HN GLU- 79 12.07 +/- 0.35 0.018% * 0.2411% (0.32 0.02 0.02) = 0.000% HA ALA 57 - HN GLU- 79 14.28 +/- 0.72 0.007% * 0.3503% (0.47 0.02 0.02) = 0.000% HA1 GLY 51 - HN GLU- 79 15.68 +/- 1.02 0.004% * 0.4492% (0.60 0.02 0.02) = 0.000% HA ILE 103 - HN GLU- 79 21.85 +/- 0.63 0.001% * 0.3328% (0.44 0.02 0.02) = 0.000% HA MET 11 - HN GLU- 79 28.28 +/- 4.83 0.001% * 0.2231% (0.30 0.02 0.02) = 0.000% HA THR 39 - HN GLU- 79 25.31 +/- 0.50 0.000% * 0.4583% (0.61 0.02 0.02) = 0.000% Distance limit 3.41 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 = 3.77, residual support = 15.2: O HA ASP- 78 - HN GLU- 79 3.57 +/- 0.05 99.005% * 93.7050% (0.08 3.77 15.18) = 99.961% kept HA PHE 45 - HN GLU- 79 7.72 +/- 0.30 0.990% * 3.6377% (0.60 0.02 0.02) = 0.039% HA VAL 41 - HN GLU- 79 18.99 +/- 0.50 0.004% * 1.9310% (0.32 0.02 0.02) = 0.000% HA HIS 122 - HN GLU- 79 26.54 +/- 0.81 0.001% * 0.7263% (0.12 0.02 0.02) = 0.000% Distance limit 4.47 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 = 10.5: O HA ASP- 76 - HN THR 77 2.26 +/- 0.01 100.000% * 99.2768% (0.53 4.53 10.54) = 100.000% kept HA LEU 67 - HN THR 77 22.34 +/- 1.14 0.000% * 0.7232% (0.87 0.02 0.02) = 0.000% Distance limit 2.86 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 = 3.84: HA ALA 47 - HN THR 77 3.22 +/- 0.17 99.407% * 88.9823% (0.57 1.22 3.84) = 99.985% kept HA CYS 50 - HN THR 77 8.76 +/- 1.09 0.332% * 2.5179% (0.98 0.02 0.02) = 0.009% HA TRP 49 - HN THR 77 9.80 +/- 0.20 0.128% * 2.2283% (0.87 0.02 0.02) = 0.003% HA CYS 21 - HN THR 77 10.94 +/- 0.35 0.069% * 1.7645% (0.69 0.02 0.02) = 0.001% HA1 GLY 109 - HN THR 77 13.05 +/- 0.65 0.024% * 2.4791% (0.97 0.02 0.02) = 0.001% HA VAL 108 - HN THR 77 11.99 +/- 0.47 0.040% * 1.1517% (0.45 0.02 0.02) = 0.001% HA LYS+ 102 - HN THR 77 22.19 +/- 0.56 0.001% * 0.8762% (0.34 0.02 0.02) = 0.000% Distance limit 4.22 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 = 0.248, support = 1.22, residual support = 12.0: HA THR 46 - HN THR 77 4.45 +/- 0.10 88.947% * 80.8940% (0.25 1.22 12.03) = 99.444% kept HA GLN 90 - HN THR 77 6.75 +/- 0.98 10.737% * 3.6403% (0.69 0.02 0.02) = 0.540% HA ALA 110 - HN THR 77 12.70 +/- 0.55 0.175% * 3.0004% (0.57 0.02 0.02) = 0.007% HA VAL 42 - HN THR 77 14.65 +/- 0.36 0.071% * 4.5970% (0.87 0.02 0.02) = 0.005% HA PHE 55 - HN THR 77 15.62 +/- 0.68 0.050% * 4.5970% (0.87 0.02 0.02) = 0.003% HA GLN 17 - HN THR 77 18.63 +/- 0.61 0.017% * 1.6357% (0.31 0.02 0.02) = 0.000% HA SER 37 - HN THR 77 26.79 +/- 0.37 0.002% * 1.6357% (0.31 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.32 A, kept. Peak 463 (4.29, 9.27, 119.07 ppm): 12 chemical-shift based assignments, quality = 0.764, support = 4.04, residual support = 37.8: O HB THR 77 - HN THR 77 3.49 +/- 0.00 97.959% * 95.9740% (0.76 4.04 37.78) = 99.994% kept HA GLU- 79 - HN THR 77 7.05 +/- 0.14 1.451% * 0.1730% (0.28 0.02 0.02) = 0.003% HA ASP- 44 - HN THR 77 8.76 +/- 0.26 0.399% * 0.5196% (0.84 0.02 0.02) = 0.002% HA SER 85 - HN THR 77 10.93 +/- 0.34 0.106% * 0.4754% (0.76 0.02 0.02) = 0.001% HA ASP- 86 - HN THR 77 13.34 +/- 0.35 0.032% * 0.4981% (0.80 0.02 0.02) = 0.000% HA1 GLY 51 - HN THR 77 12.81 +/- 0.79 0.043% * 0.0960% (0.15 0.02 0.02) = 0.000% HA ILE 103 - HN THR 77 19.15 +/- 0.46 0.004% * 0.4024% (0.65 0.02 0.02) = 0.000% HA GLU- 14 - HN THR 77 22.85 +/- 1.54 0.001% * 0.4517% (0.73 0.02 0.02) = 0.000% HA MET 11 - HN THR 77 29.10 +/- 4.30 0.001% * 0.5396% (0.87 0.02 0.02) = 0.000% HA ALA 12 - HN THR 77 27.09 +/- 3.08 0.001% * 0.5196% (0.84 0.02 0.02) = 0.000% HA LEU 104 - HN THR 77 22.39 +/- 0.44 0.001% * 0.2122% (0.34 0.02 0.02) = 0.000% HA THR 39 - HN THR 77 23.71 +/- 0.36 0.001% * 0.1385% (0.22 0.02 0.02) = 0.000% Distance limit 4.13 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 = 5.09, residual support = 31.2: T HN LEU 80 - HN LYS+ 81 3.68 +/- 0.14 95.820% * 98.5772% (0.65 10.00 5.09 31.16) = 99.997% kept HN SER 85 - HN LYS+ 81 6.24 +/- 0.22 4.158% * 0.0683% (0.45 1.00 0.02 0.02) = 0.003% T HN ALA 34 - HN LYS+ 81 20.17 +/- 0.58 0.004% * 1.1646% (0.76 10.00 0.02 0.02) = 0.000% HN GLN 32 - HN LYS+ 81 17.54 +/- 0.61 0.008% * 0.1273% (0.84 1.00 0.02 0.02) = 0.000% HN CYS 53 - HN LYS+ 81 17.14 +/- 0.75 0.010% * 0.0626% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.02 A, kept. Peak 466 (8.64, 7.29, 121.74 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.77, residual support = 19.9: T HN SER 82 - HN LYS+ 81 2.63 +/- 0.14 99.929% * 99.8569% (1.00 10.00 4.77 19.86) = 100.000% kept HN GLN 90 - HN LYS+ 81 9.20 +/- 0.97 0.071% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HN GLY 16 - HN LYS+ 81 24.47 +/- 0.76 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN LYS+ 81 22.65 +/- 0.90 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HN SER 117 - HN LYS+ 81 27.46 +/- 0.66 0.000% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.25 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 = 5.26, residual support = 31.2: O HA LEU 80 - HN LYS+ 81 2.58 +/- 0.06 98.046% * 98.5116% (0.69 5.26 31.16) = 99.990% kept HA ASP- 78 - HN LYS+ 81 5.38 +/- 0.38 1.390% * 0.5157% (0.95 0.02 0.99) = 0.007% HA THR 23 - HN LYS+ 81 6.45 +/- 0.74 0.494% * 0.5343% (0.98 0.02 0.02) = 0.003% HB THR 23 - HN LYS+ 81 8.86 +/- 0.85 0.070% * 0.2868% (0.53 0.02 0.02) = 0.000% HA ASP- 105 - HN LYS+ 81 23.81 +/- 0.72 0.000% * 0.1516% (0.28 0.02 0.02) = 0.000% Distance limit 3.18 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 = 5.3, residual support = 104.5: O HA LYS+ 81 - HN LYS+ 81 2.79 +/- 0.05 99.991% * 98.8976% (0.99 5.30 104.46) = 100.000% kept HA ASN 28 - HN LYS+ 81 13.76 +/- 0.64 0.007% * 0.0838% (0.22 0.02 0.02) = 0.000% HA ARG+ 54 - HN LYS+ 81 19.53 +/- 1.00 0.001% * 0.2734% (0.73 0.02 0.02) = 0.000% HA GLU- 36 - HN LYS+ 81 25.69 +/- 0.62 0.000% * 0.3562% (0.95 0.02 0.02) = 0.000% HA LEU 115 - HN LYS+ 81 22.82 +/- 0.66 0.000% * 0.0745% (0.20 0.02 0.02) = 0.000% HA ALA 124 - HN LYS+ 81 33.41 +/- 1.26 0.000% * 0.3145% (0.84 0.02 0.02) = 0.000% Distance limit 3.23 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 = 4.16, residual support = 34.8: O HA SER 82 - HN SER 82 2.76 +/- 0.03 99.951% * 94.0977% (0.25 4.16 34.75) = 99.999% kept HA GLU- 25 - HN SER 82 10.49 +/- 0.60 0.036% * 1.4512% (0.80 0.02 0.02) = 0.001% HA THR 26 - HN SER 82 12.89 +/- 0.52 0.010% * 0.6802% (0.38 0.02 0.02) = 0.000% HA ILE 19 - HN SER 82 17.77 +/- 0.40 0.001% * 1.7491% (0.97 0.02 0.02) = 0.000% HA CYS 53 - HN SER 82 18.62 +/- 0.83 0.001% * 1.7765% (0.98 0.02 0.02) = 0.000% HA GLU- 114 - HN SER 82 26.60 +/- 0.72 0.000% * 0.2453% (0.14 0.02 0.02) = 0.000% Distance limit 3.47 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 8.70 +/- 0.87 99.667% * 32.4951% (0.20 0.02 0.02) = 99.310% kept HA ASP- 105 - HN SER 82 23.22 +/- 0.77 0.333% * 67.5049% (0.41 0.02 0.02) = 0.690% Distance limit 4.12 A violated in 20 structures by 4.58 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 = 20.5: T HN VAL 83 - HN SER 82 2.76 +/- 0.10 99.998% * 99.9274% (1.00 10.00 5.62 20.47) = 100.000% kept HN CYS 50 - HN SER 82 16.73 +/- 1.04 0.002% * 0.0726% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.31 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 = 4.77, residual support = 19.9: HN LYS+ 81 - HN SER 82 2.63 +/- 0.14 99.970% * 99.3713% (1.00 4.77 19.86) = 100.000% kept HE3 TRP 27 - HN SER 82 10.80 +/- 1.27 0.027% * 0.0929% (0.22 0.02 0.02) = 0.000% QD PHE 60 - HN SER 82 16.17 +/- 0.39 0.002% * 0.3340% (0.80 0.02 0.02) = 0.000% QD PHE 55 - HN SER 82 22.18 +/- 0.85 0.000% * 0.0731% (0.18 0.02 0.02) = 0.000% HN LYS+ 66 - HN SER 82 26.49 +/- 0.49 0.000% * 0.1288% (0.31 0.02 0.02) = 0.000% Distance limit 3.42 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 = 7.53, residual support = 42.7: T HN ALA 84 - HN VAL 83 2.65 +/- 0.03 99.997% * 99.6823% (0.75 10.00 7.53 42.67) = 100.000% kept HE21 GLN 32 - HN VAL 83 17.60 +/- 1.63 0.001% * 0.0840% (0.63 1.00 0.02 0.02) = 0.000% HN LYS+ 111 - HN VAL 83 20.43 +/- 0.70 0.000% * 0.0997% (0.75 1.00 0.02 0.02) = 0.000% HN ILE 56 - HN VAL 83 20.22 +/- 0.78 0.001% * 0.0730% (0.55 1.00 0.02 0.02) = 0.000% HN LEU 63 - HN VAL 83 21.81 +/- 0.56 0.000% * 0.0610% (0.46 1.00 0.02 0.02) = 0.000% Distance limit 3.23 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 = 20.5: T HN SER 82 - HN VAL 83 2.76 +/- 0.10 99.898% * 99.8569% (0.75 10.00 5.62 20.47) = 100.000% kept HN GLN 90 - HN VAL 83 9.04 +/- 1.00 0.100% * 0.0375% (0.28 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN VAL 83 18.61 +/- 0.93 0.001% * 0.0222% (0.17 1.00 0.02 0.02) = 0.000% HN GLY 16 - HN VAL 83 23.23 +/- 0.92 0.000% * 0.0525% (0.40 1.00 0.02 0.02) = 0.000% HN SER 117 - HN VAL 83 25.89 +/- 0.72 0.000% * 0.0308% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 3.34 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 = 20.7: T HN SER 85 - HN ALA 84 2.71 +/- 0.08 99.971% * 99.8725% (0.99 10.00 3.77 20.72) = 100.000% kept HN THR 94 - HN ALA 84 10.85 +/- 0.30 0.025% * 0.0224% (0.22 1.00 0.02 0.02) = 0.000% HN GLN 32 - HN ALA 84 16.05 +/- 0.56 0.002% * 0.0874% (0.87 1.00 0.02 0.02) = 0.000% HN ALA 34 - HN ALA 84 18.39 +/- 0.49 0.001% * 0.0176% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.27 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 = 7.53, residual support = 42.7: T HN VAL 83 - HN ALA 84 2.65 +/- 0.03 99.997% * 99.9274% (1.00 10.00 7.53 42.67) = 100.000% kept HN CYS 50 - HN ALA 84 15.05 +/- 1.01 0.003% * 0.0726% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.02 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 = 2.34, residual support = 5.09: HA LYS+ 81 - HN ALA 84 3.23 +/- 0.15 99.951% * 95.8462% (0.80 2.34 5.09) = 100.000% kept HA ASN 28 - HN ALA 84 12.10 +/- 0.56 0.039% * 0.4969% (0.49 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 84 19.37 +/- 0.94 0.002% * 0.9853% (0.97 0.02 0.02) = 0.000% HA LEU 115 - HN ALA 84 19.87 +/- 0.68 0.002% * 0.4577% (0.45 0.02 0.02) = 0.000% HA1 GLY 101 - HN ALA 84 18.61 +/- 2.03 0.004% * 0.1788% (0.18 0.02 0.02) = 0.000% HA ALA 34 - HN ALA 84 20.41 +/- 0.49 0.002% * 0.3151% (0.31 0.02 0.02) = 0.000% HA GLU- 36 - HN ALA 84 23.81 +/- 0.52 0.001% * 0.7013% (0.69 0.02 0.02) = 0.000% HA ALA 124 - HN ALA 84 30.66 +/- 1.20 0.000% * 1.0187% (1.00 0.02 0.02) = 0.000% Distance limit 3.94 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 = 0.412, support = 0.0198, residual support = 0.0198: HA GLU- 25 - HN VAL 83 9.46 +/- 0.49 73.208% * 13.1508% (0.34 0.02 0.02) = 63.718% kept HA THR 26 - HN VAL 83 11.73 +/- 0.45 20.178% * 21.2999% (0.55 0.02 0.02) = 28.445% kept HA ILE 19 - HN VAL 83 16.50 +/- 0.37 2.683% * 20.1488% (0.52 0.02 0.02) = 3.578% kept HA CYS 53 - HN VAL 83 17.78 +/- 0.83 1.755% * 27.0775% (0.70 0.02 0.02) = 3.146% kept HA1 GLY 101 - HN VAL 83 18.02 +/- 2.14 1.929% * 7.3142% (0.19 0.02 0.02) = 0.934% HA GLU- 114 - HN VAL 83 24.61 +/- 0.77 0.246% * 11.0089% (0.28 0.02 0.02) = 0.179% Distance limit 4.12 A violated in 20 structures by 4.89 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 = 5.2: T HN SER 85 - HN VAL 83 4.29 +/- 0.11 83.347% * 99.5391% (0.58 10.00 2.60 5.20) = 99.991% kept HN LEU 80 - HN VAL 83 5.65 +/- 0.28 16.552% * 0.0444% (0.26 1.00 0.02 0.02) = 0.009% HN GLN 32 - HN VAL 83 14.27 +/- 0.57 0.065% * 0.1300% (0.75 1.00 0.02 0.02) = 0.000% T HN CYS 53 - HN VAL 83 18.29 +/- 0.76 0.015% * 0.2281% (0.13 10.00 0.02 0.02) = 0.000% HN ALA 34 - HN VAL 83 17.04 +/- 0.55 0.022% * 0.0584% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.11 A, kept. Peak 480 (8.63, 7.58, 119.96 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 4.09, residual support = 6.61: HN SER 82 - HN ALA 84 3.85 +/- 0.09 93.789% * 99.2044% (0.87 4.09 6.62) = 99.974% kept HN GLN 90 - HN ALA 84 6.43 +/- 0.98 6.201% * 0.3840% (0.69 0.02 0.02) = 0.026% HN ILE 103 - HN ALA 84 18.42 +/- 0.85 0.008% * 0.2721% (0.49 0.02 0.02) = 0.000% HN GLY 16 - HN ALA 84 23.99 +/- 0.88 0.002% * 0.1394% (0.25 0.02 0.02) = 0.000% Distance limit 4.32 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 = 13.3: HN ASP- 86 - HN SER 85 2.53 +/- 0.13 99.995% * 97.4563% (0.80 3.33 13.31) = 100.000% kept HN GLN 30 - HN SER 85 16.04 +/- 0.49 0.002% * 0.6335% (0.87 0.02 0.02) = 0.000% HN GLU- 29 - HN SER 85 15.12 +/- 0.37 0.002% * 0.2741% (0.38 0.02 0.02) = 0.000% HN LYS+ 99 - HN SER 85 20.67 +/- 0.47 0.000% * 0.4724% (0.65 0.02 0.02) = 0.000% HE1 HIS 122 - HN SER 85 22.72 +/- 1.49 0.000% * 0.5303% (0.73 0.02 0.02) = 0.000% HN GLU- 14 - HN SER 85 28.53 +/- 2.10 0.000% * 0.6335% (0.87 0.02 0.02) = 0.000% Distance limit 3.23 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 = 20.7: HN ALA 84 - HN SER 85 2.71 +/- 0.08 99.868% * 97.8183% (0.90 3.77 20.72) = 100.000% kept HZ2 TRP 87 - HN SER 85 8.64 +/- 0.24 0.100% * 0.1013% (0.18 0.02 0.02) = 0.000% HD21 ASN 28 - HN SER 85 10.66 +/- 0.75 0.030% * 0.1786% (0.31 0.02 0.02) = 0.000% HN LYS+ 111 - HN SER 85 19.54 +/- 0.71 0.001% * 0.5189% (0.90 0.02 0.02) = 0.000% HN ILE 56 - HN SER 85 20.32 +/- 0.78 0.001% * 0.5671% (0.98 0.02 0.02) = 0.000% HE21 GLN 32 - HN SER 85 20.98 +/- 1.79 0.001% * 0.2816% (0.49 0.02 0.02) = 0.000% HN LEU 63 - HN SER 85 23.44 +/- 0.35 0.000% * 0.5341% (0.92 0.02 0.02) = 0.000% Distance limit 3.22 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 = 5.2: T HN VAL 83 - HN SER 85 4.29 +/- 0.11 99.965% * 99.9526% (0.87 10.00 2.60 5.20) = 100.000% kept HN CYS 50 - HN SER 85 16.41 +/- 0.93 0.035% * 0.0474% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.31 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 2.79 +/- 0.04 96.637% * 72.4150% (0.99 3.65 18.07) = 98.955% kept HA ASP- 86 - HN SER 85 5.02 +/- 0.11 2.951% * 24.9791% (0.45 2.79 13.31) = 1.042% kept HB THR 77 - HN SER 85 7.25 +/- 0.52 0.354% * 0.3964% (0.99 0.02 0.02) = 0.002% HA GLU- 79 - HN SER 85 9.97 +/- 0.28 0.047% * 0.2426% (0.61 0.02 0.02) = 0.000% HA ASP- 44 - HN SER 85 13.53 +/- 0.16 0.008% * 0.3999% (1.00 0.02 0.02) = 0.000% HA ILE 103 - HN SER 85 18.25 +/- 0.61 0.001% * 0.3783% (0.95 0.02 0.02) = 0.000% HA1 GLY 51 - HN SER 85 20.20 +/- 0.99 0.001% * 0.1644% (0.41 0.02 0.02) = 0.000% HA ALA 57 - HN SER 85 19.39 +/- 0.65 0.001% * 0.0700% (0.18 0.02 0.02) = 0.000% HA THR 39 - HN SER 85 25.13 +/- 0.37 0.000% * 0.2104% (0.53 0.02 0.02) = 0.000% HA MET 11 - HN SER 85 33.29 +/- 4.86 0.000% * 0.3990% (1.00 0.02 0.02) = 0.000% HA GLU- 14 - HN SER 85 27.92 +/- 1.53 0.000% * 0.1501% (0.38 0.02 0.02) = 0.000% HA ALA 12 - HN SER 85 31.54 +/- 3.39 0.000% * 0.1947% (0.49 0.02 0.02) = 0.000% Distance limit 3.26 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 = 0.565, support = 0.02, residual support = 0.02: HA THR 26 - HN SER 85 15.92 +/- 0.41 12.571% * 23.1039% (0.98 0.02 0.02) = 34.675% kept HA ASN 28 - HN SER 85 13.63 +/- 0.49 32.203% * 5.2476% (0.22 0.02 0.02) = 20.176% kept HA GLU- 25 - HN SER 85 13.40 +/- 0.51 35.572% * 4.1279% (0.18 0.02 0.02) = 17.532% kept HA CYS 53 - HN SER 85 17.72 +/- 0.87 6.931% * 14.2963% (0.61 0.02 0.02) = 11.831% kept HA1 GLY 101 - HN SER 85 19.46 +/- 1.86 4.399% * 13.3446% (0.57 0.02 0.02) = 7.008% kept HA ILE 19 - HN SER 85 19.96 +/- 0.30 3.256% * 8.0401% (0.34 0.02 0.02) = 3.126% kept HA GLU- 114 - HN SER 85 23.96 +/- 0.70 1.110% * 17.1158% (0.73 0.02 0.02) = 2.269% kept HA ALA 34 - HN SER 85 22.20 +/- 0.38 1.713% * 8.8463% (0.38 0.02 0.02) = 1.809% kept HA LEU 115 - HN SER 85 21.27 +/- 0.57 2.245% * 5.8774% (0.25 0.02 0.02) = 1.576% kept Distance limit 3.69 A violated in 20 structures by 7.57 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 = 13.3: T HN SER 85 - HN ASP- 86 2.53 +/- 0.13 99.991% * 99.7141% (0.99 10.00 3.33 13.31) = 100.000% kept HN THR 94 - HN ASP- 86 12.59 +/- 0.20 0.007% * 0.0224% (0.22 1.00 0.02 0.02) = 0.000% HN GLN 32 - HN ASP- 86 16.19 +/- 0.57 0.002% * 0.0873% (0.87 1.00 0.02 0.02) = 0.000% T HN ALA 34 - HN ASP- 86 18.71 +/- 0.41 0.001% * 0.1762% (0.18 10.00 0.02 0.02) = 0.000% Distance limit 3.35 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 2.68 +/- 0.05 99.678% * 98.7385% (0.95 3.69 22.41) = 99.999% kept HE3 TRP 87 - HN ASP- 86 6.98 +/- 0.14 0.322% * 0.1746% (0.31 0.02 22.41) = 0.001% HN GLN 17 - HN ASP- 86 24.86 +/- 0.64 0.000% * 0.5646% (1.00 0.02 0.02) = 0.000% HD21 ASN 69 - HN ASP- 86 26.74 +/- 1.58 0.000% * 0.5223% (0.92 0.02 0.02) = 0.000% Distance limit 3.49 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 = 0.846, support = 4.03, residual support = 40.7: O HA ASP- 86 - HN ASP- 86 2.75 +/- 0.02 80.730% * 85.9299% (0.87 4.05 41.60) = 96.981% kept O HA SER 85 - HN ASP- 86 3.54 +/- 0.01 17.508% * 12.3219% (0.15 3.27 13.31) = 3.016% kept HA TRP 87 - HN ASP- 86 5.23 +/- 0.03 1.684% * 0.1359% (0.28 0.02 22.41) = 0.003% HB THR 77 - HN ASP- 86 8.98 +/- 0.50 0.071% * 0.0754% (0.15 0.02 0.02) = 0.000% HA ASP- 44 - HN ASP- 86 13.21 +/- 0.18 0.007% * 0.0967% (0.20 0.02 0.02) = 0.000% HA LEU 104 - HN ASP- 86 20.38 +/- 0.69 0.000% * 0.4717% (0.97 0.02 0.02) = 0.000% HA GLU- 14 - HN ASP- 86 27.66 +/- 1.55 0.000% * 0.4512% (0.92 0.02 0.02) = 0.000% HA ALA 12 - HN ASP- 86 31.25 +/- 3.37 0.000% * 0.4083% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 86 33.01 +/- 4.79 0.000% * 0.1088% (0.22 0.02 0.02) = 0.000% Distance limit 3.31 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 2.68 +/- 0.05 99.992% * 98.4310% (1.00 3.69 22.41) = 100.000% kept HN GLN 30 - HN TRP 87 15.53 +/- 0.53 0.003% * 0.5336% (1.00 0.02 0.02) = 0.000% HN GLU- 29 - HN TRP 87 15.05 +/- 0.41 0.003% * 0.3883% (0.73 0.02 0.02) = 0.000% HN LYS+ 99 - HN TRP 87 17.11 +/- 0.43 0.001% * 0.1651% (0.31 0.02 0.02) = 0.000% HE1 HIS 122 - HN TRP 87 19.55 +/- 1.78 0.001% * 0.2007% (0.38 0.02 0.02) = 0.000% HN GLU- 14 - HN TRP 87 28.19 +/- 2.16 0.000% * 0.2813% (0.53 0.02 0.02) = 0.000% Distance limit 3.30 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 = 0.856, support = 4.12, residual support = 66.7: O HA TRP 87 - HN TRP 87 2.94 +/- 0.00 77.504% * 80.4682% (0.90 4.16 69.75) = 93.636% kept O HA ASP- 86 - HN TRP 87 3.61 +/- 0.01 22.494% * 18.8442% (0.25 3.50 22.41) = 6.364% kept HA LEU 104 - HN TRP 87 18.28 +/- 0.63 0.001% * 0.2964% (0.69 0.02 0.02) = 0.000% HA PHE 59 - HN TRP 87 21.03 +/- 0.41 0.001% * 0.1619% (0.38 0.02 0.02) = 0.000% HA GLU- 14 - HN TRP 87 27.65 +/- 1.63 0.000% * 0.1332% (0.31 0.02 0.02) = 0.000% HA ALA 12 - HN TRP 87 31.48 +/- 3.25 0.000% * 0.0961% (0.22 0.02 0.02) = 0.000% Distance limit 3.39 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 = 0.294, support = 1.89, residual support = 69.7: O HD1 TRP 87 - HE1 TRP 87 2.64 +/- 0.00 98.684% * 24.0051% (0.28 1.88 69.75) = 96.350% kept HE3 TRP 87 - HE1 TRP 87 5.48 +/- 0.00 1.227% * 73.0852% (0.73 2.19 69.75) = 3.647% kept HN TRP 27 - HE1 TRP 87 9.14 +/- 0.60 0.062% * 0.8254% (0.90 0.02 2.18) = 0.002% HN ALA 91 - HE1 TRP 87 10.65 +/- 0.66 0.025% * 0.9122% (0.99 0.02 0.02) = 0.001% HN ALA 61 - HE1 TRP 87 17.49 +/- 0.42 0.001% * 0.8882% (0.97 0.02 0.02) = 0.000% HN THR 39 - HE1 TRP 87 18.18 +/- 0.39 0.001% * 0.2841% (0.31 0.02 0.02) = 0.000% Distance limit 3.43 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 = 0.801, support = 0.02, residual support = 2.18: HZ2 TRP 27 - HE1 TRP 87 4.89 +/- 0.97 99.926% * 80.1831% (0.80 0.02 2.18) = 99.982% kept HZ PHE 72 - HE1 TRP 87 17.98 +/- 0.89 0.074% * 19.8169% (0.20 0.02 0.02) = 0.018% Distance limit 4.04 A violated in 9 structures by 0.89 A, eliminated. Peak unassigned. Peak 493 (4.31, 7.82, 121.71 ppm): 9 chemical-shift based assignments, quality = 0.311, support = 2.9, residual support = 4.6: O HA TRP 87 - HN ALA 88 3.19 +/- 0.05 31.113% * 75.7814% (0.28 3.09 4.92) = 93.431% kept HA ASP- 86 - HN ALA 88 3.98 +/- 0.07 8.233% * 18.1326% (0.87 0.24 0.02) = 5.916% kept HA SER 85 - HN ALA 88 2.85 +/- 0.07 60.581% * 0.2720% (0.15 0.02 0.02) = 0.653% HB THR 77 - HN ALA 88 8.94 +/- 0.40 0.067% * 0.2720% (0.15 0.02 0.02) = 0.001% HA ASP- 44 - HN ALA 88 13.23 +/- 0.42 0.006% * 0.3488% (0.20 0.02 0.02) = 0.000% HA LEU 104 - HN ALA 88 19.58 +/- 0.64 0.001% * 1.7012% (0.97 0.02 0.02) = 0.000% HA GLU- 14 - HN ALA 88 29.72 +/- 1.60 0.000% * 1.6272% (0.92 0.02 0.02) = 0.000% HA ALA 12 - HN ALA 88 33.56 +/- 3.24 0.000% * 1.4724% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN ALA 88 35.39 +/- 4.60 0.000% * 0.3925% (0.22 0.02 0.02) = 0.000% Distance limit 3.48 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 = 0.601, support = 0.816, residual support = 14.5: HA TRP 87 - HN ILE 89 4.55 +/- 0.21 85.959% * 66.5668% (0.61 0.84 15.48) = 93.640% kept HA ASP- 86 - HN ILE 89 6.21 +/- 0.21 14.012% * 27.7311% (0.53 0.41 0.02) = 6.359% kept HA LEU 104 - HN ILE 89 19.35 +/- 0.56 0.015% * 2.4590% (0.95 0.02 0.02) = 0.001% HA PHE 59 - HN ILE 89 20.19 +/- 0.43 0.011% * 0.4011% (0.15 0.02 0.02) = 0.000% HA GLU- 14 - HN ILE 89 28.38 +/- 1.62 0.002% * 1.5767% (0.61 0.02 0.02) = 0.000% HA ALA 12 - HN ILE 89 32.42 +/- 3.16 0.001% * 1.2653% (0.49 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.32 A, kept. Peak 495 (7.72, 8.62, 127.39 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 6.75, residual support = 31.9: HN ALA 91 - HN GLN 90 2.91 +/- 0.23 99.940% * 99.1370% (0.92 6.75 31.92) = 100.000% kept HE3 TRP 87 - HN GLN 90 10.31 +/- 0.23 0.054% * 0.3071% (0.97 0.02 0.02) = 0.000% HN TRP 27 - HN GLN 90 15.88 +/- 1.30 0.004% * 0.1930% (0.61 0.02 0.02) = 0.000% HN ALA 61 - HN GLN 90 18.76 +/- 1.20 0.001% * 0.3071% (0.97 0.02 0.02) = 0.000% HN GLN 17 - HN GLN 90 25.06 +/- 1.67 0.000% * 0.0557% (0.18 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.03 A, kept. Peak 496 (4.48, 8.62, 127.39 ppm): 6 chemical-shift based assignments, quality = 0.357, support = 5.43, residual support = 93.5: O HA GLN 90 - HN GLN 90 2.45 +/- 0.28 98.156% * 37.4276% (0.34 5.49 95.39) = 97.013% kept HA ALA 91 - HN GLN 90 5.14 +/- 0.34 1.834% * 61.6699% (0.87 3.56 31.92) = 2.987% kept HA VAL 107 - HN GLN 90 14.80 +/- 0.50 0.003% * 0.3857% (0.97 0.02 0.02) = 0.000% HA ALA 110 - HN GLN 90 13.40 +/- 0.57 0.005% * 0.1792% (0.45 0.02 0.02) = 0.000% HA TRP 27 - HN GLN 90 15.71 +/- 1.39 0.001% * 0.2585% (0.65 0.02 0.02) = 0.000% HA PHE 55 - HN GLN 90 18.85 +/- 0.90 0.001% * 0.0791% (0.20 0.02 0.02) = 0.000% Distance limit 3.66 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 = 95.4: O T HE22 GLN 90 - HE21 GLN 90 1.73 +/- 0.00 100.000% * 98.1366% (0.92 10.00 1.00 95.39) = 100.000% kept T HE22 GLN 32 - HE21 GLN 90 27.87 +/- 2.62 0.000% * 1.7760% (0.83 10.00 0.02 0.02) = 0.000% HE22 GLN 17 - HE21 GLN 90 29.13 +/- 2.45 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 = 95.4: O HE21 GLN 90 - HE22 GLN 90 1.73 +/- 0.00 99.967% * 94.3291% (0.76 1.00 95.39) = 100.000% kept HD21 ASN 35 - HE22 GLN 32 7.72 +/- 1.24 0.031% * 0.6127% (0.25 0.02 7.55) = 0.000% HD1 TRP 49 - HE22 GLN 90 11.77 +/- 1.59 0.002% * 0.3809% (0.15 0.02 0.80) = 0.000% HD2 HIS 22 - HE22 GLN 90 19.18 +/- 1.92 0.000% * 0.6156% (0.25 0.02 0.02) = 0.000% HN ALA 57 - HE22 GLN 90 21.24 +/- 1.63 0.000% * 0.5496% (0.22 0.02 0.02) = 0.000% HD2 HIS 22 - HE22 GLN 32 18.58 +/- 1.31 0.000% * 0.2362% (0.10 0.02 0.02) = 0.000% HD21 ASN 35 - HE22 GLN 90 26.32 +/- 2.38 0.000% * 1.5970% (0.65 0.02 0.02) = 0.000% HE21 GLN 90 - HE22 GLN 32 27.87 +/- 2.62 0.000% * 0.7238% (0.29 0.02 0.02) = 0.000% HE21 GLN 116 - HE22 GLN 90 29.24 +/- 2.05 0.000% * 0.4323% (0.18 0.02 0.02) = 0.000% HN ALA 57 - HE22 GLN 32 29.42 +/- 1.07 0.000% * 0.2109% (0.09 0.02 0.02) = 0.000% HD1 TRP 49 - HE22 GLN 32 31.30 +/- 1.46 0.000% * 0.1461% (0.06 0.02 0.02) = 0.000% HE21 GLN 116 - HE22 GLN 32 32.70 +/- 1.53 0.000% * 0.1659% (0.07 0.02 0.02) = 0.000% Distance limit 2.40 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 = 6.75, residual support = 31.9: T HN GLN 90 - HN ALA 91 2.91 +/- 0.23 99.748% * 99.6698% (0.95 10.00 6.75 31.92) = 100.000% kept HN GLY 109 - HN ALA 91 8.92 +/- 0.74 0.128% * 0.0554% (0.53 1.00 0.02 0.02) = 0.000% HN SER 82 - HN ALA 91 11.49 +/- 0.21 0.029% * 0.0235% (0.22 1.00 0.02 0.02) = 0.000% T HN GLN 90 - HN TRP 27 15.88 +/- 1.30 0.004% * 0.1232% (0.12 10.00 0.02 0.02) = 0.000% HN SER 82 - HN TRP 27 9.77 +/- 0.51 0.088% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN ALA 91 20.46 +/- 1.27 0.001% * 0.1054% (1.00 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN TRP 27 18.58 +/- 0.71 0.002% * 0.0130% (0.12 1.00 0.02 0.02) = 0.000% HN GLY 109 - HN TRP 27 20.44 +/- 0.37 0.001% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.07 A, kept. Peak 500 (5.58, 7.72, 122.85 ppm): 2 chemical-shift based assignments, quality = 0.162, support = 0.02, residual support = 12.3: HA LEU 73 - HN TRP 27 9.05 +/- 0.45 97.963% * 10.9973% (0.08 0.02 14.38) = 85.598% kept HA LEU 73 - HN ALA 91 17.53 +/- 1.01 2.037% * 89.0027% (0.65 0.02 0.02) = 14.402% kept Distance limit 4.22 A violated in 20 structures by 4.80 A, eliminated. Peak unassigned. Peak 501 (4.49, 7.72, 122.85 ppm): 10 chemical-shift based assignments, quality = 0.827, support = 3.44, residual support = 30.0: O HA ALA 91 - HN ALA 91 2.91 +/- 0.03 42.735% * 83.5234% (1.00 3.12 14.14) = 80.586% kept O HA TRP 27 - HN TRP 27 2.77 +/- 0.02 57.242% * 15.0216% (0.12 4.79 96.06) = 19.413% kept HA VAL 107 - HN ALA 91 14.03 +/- 0.93 0.004% * 0.5075% (0.95 0.02 0.02) = 0.000% HA PRO 52 - HN ALA 91 12.99 +/- 1.09 0.006% * 0.1830% (0.34 0.02 0.02) = 0.000% HA ALA 110 - HN ALA 91 11.78 +/- 0.48 0.010% * 0.0940% (0.18 0.02 0.02) = 0.000% HA TRP 27 - HN ALA 91 17.09 +/- 0.85 0.001% * 0.5075% (0.95 0.02 0.02) = 0.000% HA ALA 91 - HN TRP 27 17.95 +/- 1.64 0.001% * 0.0661% (0.12 0.02 0.02) = 0.000% HA VAL 107 - HN TRP 27 21.03 +/- 0.41 0.000% * 0.0627% (0.12 0.02 0.02) = 0.000% HA ALA 110 - HN TRP 27 21.39 +/- 0.47 0.000% * 0.0116% (0.02 0.02 0.02) = 0.000% HA PRO 52 - HN TRP 27 24.15 +/- 0.57 0.000% * 0.0226% (0.04 0.02 0.02) = 0.000% Distance limit 3.31 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 3.91 +/- 0.45 99.473% * 98.2264% (0.99 3.55 14.19) = 99.999% kept HD1 TRP 87 - HN MET 92 9.86 +/- 1.52 0.418% * 0.1553% (0.28 0.02 0.02) = 0.001% HE3 TRP 87 - HN MET 92 13.07 +/- 0.80 0.074% * 0.4057% (0.73 0.02 0.02) = 0.000% HN ALA 61 - HN MET 92 15.88 +/- 0.85 0.024% * 0.5391% (0.97 0.02 0.02) = 0.000% HN TRP 27 - HN MET 92 18.25 +/- 1.96 0.010% * 0.5010% (0.90 0.02 0.02) = 0.000% HN THR 39 - HN MET 92 26.57 +/- 1.04 0.001% * 0.1724% (0.31 0.02 0.02) = 0.000% Distance limit 4.75 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 = 63.7: O HA MET 92 - HN MET 92 2.78 +/- 0.06 99.661% * 96.4866% (0.25 4.52 63.71) = 99.998% kept HA PHE 45 - HN MET 92 8.31 +/- 1.67 0.338% * 0.4273% (0.25 0.02 0.02) = 0.002% HA VAL 41 - HN MET 92 19.78 +/- 1.00 0.001% * 1.3723% (0.80 0.02 0.02) = 0.000% HA HIS 122 - HN MET 92 23.12 +/- 0.56 0.000% * 1.7138% (1.00 0.02 0.02) = 0.000% Distance limit 3.91 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 2.55 +/- 0.24 99.942% * 98.2727% (0.80 3.55 14.19) = 100.000% kept HA PRO 52 - HN MET 92 10.30 +/- 0.97 0.033% * 0.4752% (0.69 0.02 0.02) = 0.000% HA VAL 107 - HN MET 92 12.13 +/- 0.54 0.011% * 0.4475% (0.65 0.02 0.02) = 0.000% HA LYS+ 111 - HN MET 92 12.24 +/- 1.11 0.014% * 0.1369% (0.20 0.02 0.02) = 0.000% HA TRP 27 - HN MET 92 17.52 +/- 1.83 0.001% * 0.6677% (0.97 0.02 0.02) = 0.000% Distance limit 2.98 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 = 27.1: T HN PHE 45 - HN THR 94 2.73 +/- 0.23 98.436% * 99.8946% (0.95 10.00 3.30 27.09) = 99.998% kept HN ALA 110 - HN THR 94 5.59 +/- 0.24 1.564% * 0.1054% (1.00 1.00 0.02 0.02) = 0.002% Distance limit 4.05 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 8.83 +/- 0.17 100.000% *100.0000% (0.14 0.02 0.02) = 100.000% kept Distance limit 4.15 A violated in 20 structures by 4.68 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 2.15 +/- 0.00 99.960% * 99.5672% (0.22 4.09 15.46) = 100.000% kept HA ASP- 76 - HN THR 94 8.01 +/- 0.42 0.040% * 0.4328% (0.20 0.02 0.02) = 0.000% Distance limit 3.13 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 = 0.96, support = 0.02, residual support = 0.02: HA MET 92 - HN THR 94 5.98 +/- 0.06 85.034% * 54.6147% (1.00 0.02 0.02) = 90.384% kept HA LYS+ 74 - HN THR 94 8.05 +/- 0.40 14.835% * 33.1992% (0.61 0.02 0.02) = 9.585% kept HA HIS 122 - HN THR 94 17.62 +/- 0.52 0.131% * 12.1862% (0.22 0.02 0.02) = 0.031% Distance limit 3.59 A violated in 20 structures by 2.22 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 = 45.6: HN VAL 107 - HN PHE 95 2.93 +/- 0.17 99.991% * 99.0525% (0.97 2.00 45.63) = 100.000% kept HN GLY 51 - HN PHE 95 14.18 +/- 0.59 0.009% * 0.9475% (0.92 0.02 0.02) = 0.000% Distance limit 3.79 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 = 3.86, residual support = 73.5: QD PHE 95 - HN PHE 95 3.50 +/- 0.13 99.718% * 99.3380% (0.87 3.86 73.52) = 99.999% kept HN ALA 47 - HN PHE 95 11.05 +/- 0.37 0.104% * 0.5142% (0.87 0.02 0.02) = 0.001% QE PHE 72 - HN PHE 95 10.35 +/- 1.09 0.178% * 0.1478% (0.25 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.01 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 +/- 0.00 100.000% *100.0000% (1.00 4.33 73.52) = 100.000% kept Distance limit 4.09 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 2.29 +/- 0.06 99.964% * 99.0684% (0.65 3.16 14.24) = 100.000% kept HA LYS+ 74 - HN PHE 95 9.94 +/- 0.42 0.016% * 0.7400% (0.76 0.02 0.02) = 0.000% HA MET 92 - HN PHE 95 9.43 +/- 0.08 0.021% * 0.1916% (0.20 0.02 0.02) = 0.000% Distance limit 3.16 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 2.20 +/- 0.02 100.000% *100.0000% (0.95 4.00 11.99) = 100.000% kept Distance limit 2.98 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 2.91 +/- 0.00 99.661% * 99.9026% (0.94 4.09 115.52) = 100.000% kept HA PHE 72 - HN MET 96 7.55 +/- 0.27 0.339% * 0.0974% (0.19 0.02 0.02) = 0.000% Distance limit 3.74 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 = 4.8, residual support = 61.2: T HN ASP- 105 - HN PHE 97 3.41 +/- 0.19 99.984% * 99.9802% (1.00 10.00 4.80 61.21) = 100.000% kept HN ALA 88 - HN PHE 97 14.76 +/- 0.43 0.016% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.06 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 = 4.08, residual support = 62.5: QD PHE 97 - HN PHE 97 3.44 +/- 0.32 99.699% * 98.9898% (0.80 4.08 62.53) = 99.998% kept HZ3 TRP 87 - HN PHE 97 9.42 +/- 0.60 0.299% * 0.5253% (0.87 0.02 0.02) = 0.002% HE3 TRP 49 - HN PHE 97 21.38 +/- 1.36 0.002% * 0.4849% (0.80 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.17 A, kept. Peak 517 (5.62, 8.40, 123.79 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.16, residual support = 11.3: HA LYS+ 106 - HN PHE 97 2.83 +/- 0.17 100.000% *100.0000% (0.98 3.16 11.25) = 100.000% kept Distance limit 4.12 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 = 45.2: O HA MET 96 - HN PHE 97 2.21 +/- 0.02 99.984% * 99.9343% (0.99 6.07 45.19) = 100.000% kept HA PHE 72 - HN PHE 97 9.56 +/- 0.32 0.016% * 0.0657% (0.20 0.02 0.02) = 0.000% Distance limit 2.94 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 = 5.14, residual support = 30.9: T HN VAL 41 - HN LEU 98 3.18 +/- 0.30 100.000% *100.0000% (0.69 10.00 5.14 30.92) = 100.000% kept Distance limit 3.78 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 = 5.17, residual support = 80.2: O HA LEU 98 - HN LEU 98 2.93 +/- 0.00 100.000% *100.0000% (0.80 5.17 80.18) = 100.000% kept Distance limit 3.98 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 = 3.46, residual support = 11.0: O HA PHE 97 - HN LEU 98 2.20 +/- 0.00 100.000% *100.0000% (0.98 3.46 10.97) = 100.000% kept Distance limit 2.98 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 = 0.465, support = 1.24, residual support = 2.74: HA VAL 42 - HN LEU 98 3.32 +/- 0.27 90.057% * 26.3260% (0.45 0.98 0.73) = 77.988% kept HA LEU 40 - HN LEU 98 5.00 +/- 0.32 9.897% * 67.6093% (0.53 2.14 9.83) = 22.011% kept HA SER 37 - HN LEU 98 14.04 +/- 0.27 0.017% * 1.1566% (0.97 0.02 0.02) = 0.001% HA GLN 17 - HN LEU 98 15.80 +/- 0.78 0.008% * 1.1566% (0.97 0.02 0.02) = 0.000% HA THR 46 - HN LEU 98 16.33 +/- 0.27 0.007% * 1.1878% (0.99 0.02 0.02) = 0.000% HA GLU- 15 - HN LEU 98 16.37 +/- 1.42 0.007% * 0.8703% (0.73 0.02 0.02) = 0.000% HA PRO 58 - HN LEU 98 16.91 +/- 0.36 0.005% * 0.8232% (0.69 0.02 0.02) = 0.000% HA SER 13 - HN LEU 98 22.12 +/- 2.10 0.001% * 0.8703% (0.73 0.02 0.02) = 0.000% Distance limit 4.22 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 = 0.946, support = 0.706, residual support = 1.41: HN LYS+ 102 - HN LYS+ 99 2.45 +/- 0.63 98.407% * 94.5104% (0.95 0.71 1.41) = 99.991% kept HN ASP- 105 - HN LYS+ 99 5.91 +/- 0.23 1.381% * 0.4955% (0.18 0.02 0.02) = 0.007% HN THR 39 - HN LYS+ 99 9.48 +/- 0.33 0.063% * 1.0619% (0.38 0.02 0.02) = 0.001% HN GLU- 36 - HN LYS+ 99 11.93 +/- 0.60 0.017% * 2.2656% (0.80 0.02 0.02) = 0.000% HN GLU- 36 - HN GLN 30 9.15 +/- 0.19 0.095% * 0.1488% (0.05 0.02 0.02) = 0.000% HD1 TRP 87 - HN LYS+ 99 15.92 +/- 0.35 0.003% * 1.1632% (0.41 0.02 0.02) = 0.000% HN THR 39 - HN GLN 30 11.64 +/- 0.26 0.020% * 0.0698% (0.02 0.02 0.02) = 0.000% HD1 TRP 87 - HN GLN 30 13.90 +/- 0.64 0.009% * 0.0764% (0.03 0.02 0.02) = 0.000% HN LYS+ 102 - HN GLN 30 15.34 +/- 1.25 0.002% * 0.1758% (0.06 0.02 0.02) = 0.000% HN ASP- 105 - HN GLN 30 17.73 +/- 0.45 0.002% * 0.0326% (0.01 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.06 A, kept. Peak 524 (5.51, 8.33, 118.17 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 3.91, residual support = 15.4: O HA LEU 98 - HN LYS+ 99 2.33 +/- 0.05 99.998% * 99.9664% (0.99 3.91 15.41) = 100.000% kept HA LEU 98 - HN GLN 30 14.75 +/- 0.46 0.002% * 0.0336% (0.07 0.02 0.02) = 0.000% Distance limit 2.81 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 = 5.1, residual support = 176.3: O HA LYS+ 99 - HN LYS+ 99 2.93 +/- 0.00 99.770% * 98.1815% (0.80 5.10 176.30) = 99.999% kept HA ASN 35 - HN LYS+ 99 8.78 +/- 0.67 0.160% * 0.3111% (0.65 0.02 0.02) = 0.001% HA LEU 123 - HN LYS+ 99 14.38 +/- 0.89 0.008% * 0.2341% (0.49 0.02 0.02) = 0.000% HA ASN 35 - HN GLN 30 10.72 +/- 0.12 0.042% * 0.0204% (0.04 0.02 0.02) = 0.000% HA PHE 59 - HN LYS+ 99 17.44 +/- 0.31 0.002% * 0.2917% (0.61 0.02 0.02) = 0.000% HA ASP- 113 - HN LYS+ 99 21.04 +/- 0.44 0.001% * 0.4798% (1.00 0.02 0.02) = 0.000% HA TRP 87 - HN LYS+ 99 16.04 +/- 0.55 0.004% * 0.0742% (0.15 0.02 0.02) = 0.000% HA ILE 56 - HN LYS+ 99 20.37 +/- 0.84 0.001% * 0.2917% (0.61 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLN 30 14.07 +/- 0.39 0.008% * 0.0253% (0.05 0.02 0.02) = 0.000% HA PHE 59 - HN GLN 30 20.57 +/- 0.61 0.001% * 0.0192% (0.04 0.02 0.02) = 0.000% HA TRP 87 - HN GLN 30 17.03 +/- 0.60 0.003% * 0.0049% (0.01 0.02 0.02) = 0.000% HA ILE 56 - HN GLN 30 22.08 +/- 0.96 0.001% * 0.0192% (0.04 0.02 0.02) = 0.000% HA LEU 123 - HN GLN 30 22.58 +/- 0.66 0.000% * 0.0154% (0.03 0.02 0.02) = 0.000% HA ASP- 113 - HN GLN 30 28.60 +/- 0.57 0.000% * 0.0315% (0.07 0.02 0.02) = 0.000% Distance limit 3.43 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 2.91 +/- 0.39 96.112% * 99.9864% (1.00 10.00 3.61 14.94) = 99.999% kept HN LEU 40 - HN GLU- 100 5.18 +/- 0.61 3.888% * 0.0136% (0.14 1.00 0.02 0.02) = 0.001% Distance limit 3.81 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 = 6.82, residual support = 38.9: O HA LYS+ 99 - HN GLU- 100 2.18 +/- 0.00 86.858% * 98.8242% (0.99 6.82 38.86) = 99.989% kept HA LEU 40 - HN GLU- 100 3.22 +/- 0.52 12.362% * 0.0578% (0.20 0.02 0.02) = 0.008% HA ASN 35 - HN GLU- 100 5.30 +/- 0.69 0.779% * 0.2697% (0.92 0.02 0.02) = 0.002% HA LEU 123 - HN GLU- 100 14.78 +/- 1.08 0.001% * 0.2340% (0.80 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 100 22.23 +/- 0.76 0.000% * 0.2620% (0.90 0.02 0.02) = 0.000% HA PHE 59 - HN GLU- 100 18.79 +/- 0.38 0.000% * 0.0902% (0.31 0.02 0.02) = 0.000% HA ASP- 113 - HN GLU- 100 23.85 +/- 0.42 0.000% * 0.2620% (0.90 0.02 0.02) = 0.000% Distance limit 3.09 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 = 3.12, residual support = 12.5: HN LYS+ 102 - HN GLY 101 2.35 +/- 0.58 99.792% * 98.8202% (0.95 3.12 12.48) = 99.999% kept HN THR 39 - HN GLY 101 7.88 +/- 0.88 0.094% * 0.2513% (0.38 0.02 0.02) = 0.000% HN GLU- 36 - HN GLY 101 9.37 +/- 0.90 0.042% * 0.5361% (0.80 0.02 0.02) = 0.000% HN ASP- 105 - HN GLY 101 8.94 +/- 0.27 0.069% * 0.1172% (0.18 0.02 0.02) = 0.000% HD1 TRP 87 - HN GLY 101 16.19 +/- 0.52 0.002% * 0.2752% (0.41 0.02 0.02) = 0.000% Distance limit 3.97 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 = 0.706, residual support = 1.41: HN LYS+ 99 - HN LYS+ 102 2.45 +/- 0.63 99.883% * 93.5593% (0.98 0.71 1.41) = 99.998% kept HE1 HIS 122 - HN LYS+ 102 10.23 +/- 2.70 0.085% * 2.5570% (0.95 0.02 0.02) = 0.002% HN ASN 35 - HN LYS+ 102 9.97 +/- 1.32 0.029% * 0.4171% (0.15 0.02 0.02) = 0.000% HN GLN 30 - HN LYS+ 102 15.34 +/- 1.25 0.002% * 0.6740% (0.25 0.02 0.02) = 0.000% HN ASP- 86 - HN LYS+ 102 18.79 +/- 0.80 0.001% * 0.5349% (0.20 0.02 0.02) = 0.000% HN GLU- 14 - HN LYS+ 102 24.16 +/- 2.65 0.000% * 2.2578% (0.84 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.03 A, kept. Peak 531 (8.85, 7.76, 120.90 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.12, residual support = 12.5: T HN GLY 101 - HN LYS+ 102 2.35 +/- 0.58 99.959% * 99.9864% (1.00 10.00 3.12 12.48) = 100.000% kept HN LEU 40 - HN LYS+ 102 9.08 +/- 1.00 0.041% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.02 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 2.91 +/- 0.39 100.000% *100.0000% (0.80 10.00 3.61 14.94) = 100.000% kept Distance limit 3.96 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 3.66 +/- 0.49 84.666% * 94.6250% (0.99 1.43 1.43) = 99.886% kept HA ASN 35 - HN GLY 101 6.07 +/- 0.85 5.213% * 1.2330% (0.92 0.02 0.02) = 0.080% HA LEU 40 - HN GLY 101 5.36 +/- 0.89 10.102% * 0.2643% (0.20 0.02 0.02) = 0.033% HA LEU 123 - HN GLY 101 16.62 +/- 1.09 0.012% * 1.0696% (0.80 0.02 0.02) = 0.000% HA ILE 56 - HN GLY 101 22.47 +/- 0.96 0.002% * 1.1979% (0.90 0.02 0.02) = 0.000% HA PHE 59 - HN GLY 101 19.60 +/- 0.74 0.004% * 0.4123% (0.31 0.02 0.02) = 0.000% HA ASP- 113 - HN GLY 101 23.98 +/- 0.41 0.001% * 1.1979% (0.90 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.03 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 2.45 +/- 0.15 99.901% * 96.7496% (1.00 2.86 15.44) = 99.999% kept HA ALA 34 - HN GLY 101 8.06 +/- 0.91 0.088% * 0.6546% (0.97 0.02 0.02) = 0.001% HA ASN 28 - HN GLY 101 11.86 +/- 0.90 0.008% * 0.5666% (0.84 0.02 0.02) = 0.000% HA LEU 115 - HN GLY 101 17.90 +/- 0.62 0.001% * 0.5884% (0.87 0.02 0.02) = 0.000% HA THR 26 - HN GLY 101 17.19 +/- 0.95 0.001% * 0.4388% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HN GLY 101 20.01 +/- 0.44 0.000% * 0.6417% (0.95 0.02 0.02) = 0.000% HA ALA 124 - HN GLY 101 17.21 +/- 1.40 0.001% * 0.1510% (0.22 0.02 0.02) = 0.000% HA ARG+ 54 - HN GLY 101 27.12 +/- 1.04 0.000% * 0.2094% (0.31 0.02 0.02) = 0.000% Distance limit 3.64 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 = 6.67, residual support = 37.6: HN LEU 104 - HN ILE 103 4.43 +/- 0.09 99.958% * 99.4000% (0.49 6.67 37.61) = 100.000% kept HN PHE 72 - HN ILE 103 16.29 +/- 0.45 0.042% * 0.6000% (0.98 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.17 A, kept. Peak 536 (4.60, 8.62, 122.05 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 5.98, residual support = 22.5: O HA LYS+ 102 - HN ILE 103 2.25 +/- 0.10 99.999% * 99.2669% (0.97 5.98 22.45) = 100.000% kept HA CYS 21 - HN ILE 103 20.76 +/- 0.61 0.000% * 0.2362% (0.69 0.02 0.02) = 0.000% HA1 GLY 109 - HN ILE 103 19.15 +/- 0.42 0.000% * 0.1173% (0.34 0.02 0.02) = 0.000% HA ALA 20 - HN ILE 103 21.17 +/- 0.49 0.000% * 0.1061% (0.31 0.02 0.02) = 0.000% HA CYS 50 - HN ILE 103 25.22 +/- 0.95 0.000% * 0.1061% (0.31 0.02 0.02) = 0.000% HA TRP 49 - HN ILE 103 28.84 +/- 0.65 0.000% * 0.1674% (0.49 0.02 0.02) = 0.000% Distance limit 3.00 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 = 7.02, residual support = 135.8: O HA ILE 103 - HN ILE 103 2.81 +/- 0.04 99.979% * 98.0091% (0.98 7.02 135.78) = 100.000% kept HA THR 39 - HN ILE 103 13.36 +/- 0.53 0.009% * 0.2378% (0.84 0.02 0.02) = 0.000% HA ASP- 44 - HN ILE 103 14.39 +/- 0.31 0.006% * 0.2470% (0.87 0.02 0.02) = 0.000% HA SER 85 - HN ILE 103 18.93 +/- 0.71 0.001% * 0.2628% (0.92 0.02 0.02) = 0.000% HA ASP- 86 - HN ILE 103 15.76 +/- 0.80 0.003% * 0.0563% (0.20 0.02 0.02) = 0.000% HB THR 77 - HN ILE 103 21.04 +/- 0.72 0.001% * 0.2628% (0.92 0.02 0.02) = 0.000% HA ALA 57 - HN ILE 103 21.65 +/- 0.44 0.000% * 0.1170% (0.41 0.02 0.02) = 0.000% HA GLU- 79 - HN ILE 103 25.09 +/- 0.81 0.000% * 0.2553% (0.90 0.02 0.02) = 0.000% HA1 GLY 51 - HN ILE 103 28.27 +/- 0.64 0.000% * 0.2067% (0.73 0.02 0.02) = 0.000% HA MET 11 - HN ILE 103 32.31 +/- 3.40 0.000% * 0.2378% (0.84 0.02 0.02) = 0.000% HA GLU- 14 - HN ILE 103 26.80 +/- 1.73 0.000% * 0.0439% (0.15 0.02 0.02) = 0.000% HA ALA 12 - HN ILE 103 30.46 +/- 2.51 0.000% * 0.0634% (0.22 0.02 0.02) = 0.000% Distance limit 3.87 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 = 7.04, residual support = 35.0: T HN ASP- 105 - HN LEU 104 2.39 +/- 0.20 99.999% * 99.9802% (1.00 10.00 7.04 34.99) = 100.000% kept HN ALA 88 - HN LEU 104 17.52 +/- 0.61 0.001% * 0.0198% (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 539 (5.50, 9.38, 128.74 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 3.52, residual support = 7.77: HA LEU 98 - HN LEU 104 2.21 +/- 0.23 100.000% *100.0000% (0.80 3.52 7.77) = 100.000% kept Distance limit 3.71 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 = 6.86, residual support = 37.6: O HA ILE 103 - HN LEU 104 2.19 +/- 0.02 99.990% * 97.8855% (0.95 6.86 37.61) = 100.000% kept HA ASP- 44 - HN LEU 104 12.12 +/- 0.35 0.004% * 0.3017% (1.00 0.02 0.02) = 0.000% HA THR 39 - HN LEU 104 11.48 +/- 0.40 0.005% * 0.1587% (0.53 0.02 0.02) = 0.000% HA SER 85 - HN LEU 104 20.10 +/- 0.62 0.000% * 0.2990% (0.99 0.02 0.02) = 0.000% HA ASP- 86 - HN LEU 104 17.67 +/- 0.65 0.000% * 0.1352% (0.45 0.02 0.02) = 0.000% HB THR 77 - HN LEU 104 20.48 +/- 0.62 0.000% * 0.2990% (0.99 0.02 0.02) = 0.000% HA ALA 57 - HN LEU 104 18.48 +/- 0.39 0.000% * 0.0528% (0.18 0.02 0.02) = 0.000% HA GLU- 79 - HN LEU 104 24.70 +/- 0.66 0.000% * 0.1830% (0.61 0.02 0.02) = 0.000% HA GLU- 14 - HN LEU 104 24.48 +/- 1.53 0.000% * 0.1132% (0.38 0.02 0.02) = 0.000% HA MET 11 - HN LEU 104 30.47 +/- 3.08 0.000% * 0.3010% (1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HN LEU 104 26.01 +/- 0.43 0.000% * 0.1240% (0.41 0.02 0.02) = 0.000% HA ALA 12 - HN LEU 104 28.46 +/- 2.26 0.000% * 0.1468% (0.49 0.02 0.02) = 0.000% Distance limit 2.87 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 = 4.8, residual support = 61.2: T HN PHE 97 - HN ASP- 105 3.41 +/- 0.19 99.928% * 99.7623% (0.73 10.00 4.80 61.21) = 100.000% kept HN LEU 115 - HN ASP- 105 12.00 +/- 0.42 0.056% * 0.0998% (0.73 1.00 0.02 0.02) = 0.000% HN ASN 35 - HN ASP- 105 14.95 +/- 0.58 0.015% * 0.0382% (0.28 1.00 0.02 0.02) = 0.000% HN ALA 12 - HN ASP- 105 29.54 +/- 2.65 0.000% * 0.0998% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.76 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 = 7.04, residual support = 35.0: T HN LEU 104 - HN ASP- 105 2.39 +/- 0.20 99.997% * 99.9822% (0.87 10.00 7.04 34.99) = 100.000% kept HN PHE 72 - HN ASP- 105 13.72 +/- 0.36 0.003% * 0.0178% (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 543 (5.63, 8.97, 118.18 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 5.18, residual support = 134.0: O HA LYS+ 106 - HN LYS+ 106 2.88 +/- 0.02 100.000% *100.0000% (0.95 5.18 133.97) = 100.000% kept Distance limit 3.67 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 = 19.5: O HA ASP- 105 - HN LYS+ 106 2.55 +/- 0.02 99.999% * 98.2512% (0.92 3.48 19.49) = 100.000% kept HA LEU 80 - HN LYS+ 106 21.70 +/- 0.94 0.000% * 0.5787% (0.95 0.02 0.02) = 0.000% HB THR 23 - HN LYS+ 106 24.61 +/- 0.54 0.000% * 0.6103% (1.00 0.02 0.02) = 0.000% HA THR 23 - HN LYS+ 106 23.18 +/- 0.67 0.000% * 0.3710% (0.61 0.02 0.02) = 0.000% HA ASP- 78 - HN LYS+ 106 22.55 +/- 0.56 0.000% * 0.1888% (0.31 0.02 0.02) = 0.000% Distance limit 3.18 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 = 4.31, residual support = 39.6: O HA ASP- 105 - HN ASP- 105 2.86 +/- 0.02 99.998% * 98.5843% (0.92 4.31 39.64) = 100.000% kept HA LEU 80 - HN ASP- 105 21.53 +/- 0.97 0.001% * 0.4684% (0.95 0.02 0.02) = 0.000% HB THR 23 - HN ASP- 105 23.35 +/- 0.54 0.000% * 0.4941% (1.00 0.02 0.02) = 0.000% HA THR 23 - HN ASP- 105 22.34 +/- 0.66 0.000% * 0.3004% (0.61 0.02 0.02) = 0.000% HA ASP- 78 - HN ASP- 105 23.69 +/- 0.52 0.000% * 0.1528% (0.31 0.02 0.02) = 0.000% Distance limit 4.01 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 = 0.455, support = 4.91, residual support = 23.6: O HA LEU 104 - HN ASP- 105 3.61 +/- 0.03 60.731% * 50.5394% (0.34 6.07 34.99) = 62.813% kept HA ILE 103 - HN ASP- 105 3.90 +/- 0.21 39.151% * 46.4126% (0.65 2.94 4.46) = 37.186% kept HA ASP- 44 - HN ASP- 105 11.06 +/- 0.32 0.076% * 0.4075% (0.84 0.02 0.02) = 0.001% HA THR 39 - HN ASP- 105 12.77 +/- 0.34 0.032% * 0.1086% (0.22 0.02 0.02) = 0.000% HA ASP- 86 - HN ASP- 105 18.03 +/- 0.61 0.004% * 0.3906% (0.80 0.02 0.02) = 0.000% HB THR 77 - HN ASP- 105 19.65 +/- 0.58 0.002% * 0.3728% (0.76 0.02 0.02) = 0.000% HA SER 85 - HN ASP- 105 19.92 +/- 0.56 0.002% * 0.3728% (0.76 0.02 0.02) = 0.000% HA GLU- 14 - HN ASP- 105 24.70 +/- 1.41 0.001% * 0.3542% (0.73 0.02 0.02) = 0.000% HA ALA 12 - HN ASP- 105 28.91 +/- 2.15 0.000% * 0.4075% (0.84 0.02 0.02) = 0.000% HA GLU- 79 - HN ASP- 105 24.37 +/- 0.57 0.001% * 0.1356% (0.28 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 105 30.97 +/- 2.97 0.000% * 0.4231% (0.87 0.02 0.02) = 0.000% HA1 GLY 51 - HN ASP- 105 24.18 +/- 0.46 0.001% * 0.0753% (0.15 0.02 0.02) = 0.000% Distance limit 3.58 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 = 2.46: QD PHE 97 - HN VAL 107 3.96 +/- 0.28 99.813% * 98.5222% (0.87 1.50 2.46) = 99.998% kept HZ3 TRP 87 - HN VAL 107 11.78 +/- 0.72 0.174% * 1.2126% (0.80 0.02 0.02) = 0.002% HE3 TRP 49 - HN VAL 107 18.00 +/- 1.28 0.014% * 0.2652% (0.18 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 548 (5.62, 9.57, 125.50 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 4.27, residual support = 25.4: O HA LYS+ 106 - HN VAL 107 2.19 +/- 0.01 100.000% *100.0000% (0.98 4.27 25.35) = 100.000% kept Distance limit 3.00 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 2.94 +/- 0.00 99.702% * 98.5975% (0.95 3.66 55.05) = 100.000% kept HA ALA 110 - HN VAL 107 7.86 +/- 0.30 0.279% * 0.0998% (0.18 0.02 0.02) = 0.000% HA ALA 91 - HN VAL 107 14.09 +/- 0.33 0.008% * 0.5689% (1.00 0.02 0.02) = 0.000% HA TRP 27 - HN VAL 107 16.15 +/- 0.37 0.004% * 0.5393% (0.95 0.02 0.02) = 0.000% HA PRO 52 - HN VAL 107 14.53 +/- 0.77 0.007% * 0.1945% (0.34 0.02 0.02) = 0.000% Distance limit 3.90 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 = 5.87, residual support = 61.2: QD PHE 97 - HN ASP- 105 4.14 +/- 0.35 99.692% * 99.6184% (0.87 5.87 61.21) = 99.999% kept HZ3 TRP 87 - HN ASP- 105 11.26 +/- 0.73 0.305% * 0.3131% (0.80 0.02 0.02) = 0.001% HE3 TRP 49 - HN ASP- 105 24.32 +/- 1.35 0.003% * 0.0685% (0.18 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.01 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 3.52 +/- 0.18 96.965% * 19.2756% (0.26 0.02 0.02) = 95.997% kept HA MET 92 - HN GLY 109 6.35 +/- 0.26 2.999% * 25.3346% (0.34 0.02 0.02) = 3.903% kept HA LYS+ 74 - HN GLY 109 13.26 +/- 0.45 0.035% * 55.3898% (0.74 0.02 0.02) = 0.100% Distance limit 4.20 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 = 0.536, support = 2.27, residual support = 8.53: O HA1 GLY 109 - HN GLY 109 2.37 +/- 0.13 43.064% * 56.2286% (0.73 1.76 9.29) = 50.620% kept O HA VAL 108 - HN GLY 109 2.26 +/- 0.03 56.924% * 41.4955% (0.34 2.80 7.74) = 49.380% kept HA CYS 50 - HN GLY 109 10.09 +/- 0.74 0.008% * 0.6482% (0.74 0.02 0.02) = 0.000% HA ALA 47 - HN GLY 109 11.94 +/- 0.49 0.003% * 0.3744% (0.43 0.02 0.02) = 0.000% HA TRP 49 - HN GLY 109 14.25 +/- 0.83 0.001% * 0.5736% (0.65 0.02 0.02) = 0.000% HA CYS 21 - HN GLY 109 19.64 +/- 0.21 0.000% * 0.4542% (0.52 0.02 0.02) = 0.000% HA LYS+ 102 - HN GLY 109 19.21 +/- 0.28 0.000% * 0.2256% (0.26 0.02 0.02) = 0.000% Distance limit 3.13 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 3.23 +/- 0.19 99.085% * 97.3114% (0.90 3.04 9.12) = 99.993% kept HN ILE 56 - HN ALA 110 7.35 +/- 0.57 0.881% * 0.6989% (0.98 0.02 6.62) = 0.006% HN LEU 63 - HN ALA 110 13.68 +/- 0.34 0.018% * 0.6582% (0.92 0.02 0.02) = 0.000% HN ALA 84 - HN ALA 110 15.67 +/- 0.63 0.008% * 0.6395% (0.90 0.02 0.02) = 0.000% HZ2 TRP 87 - HN ALA 110 16.25 +/- 0.73 0.007% * 0.1249% (0.18 0.02 0.02) = 0.000% HD21 ASN 28 - HN ALA 110 20.80 +/- 0.59 0.001% * 0.2201% (0.31 0.02 0.02) = 0.000% HE21 GLN 32 - HN ALA 110 28.36 +/- 1.58 0.000% * 0.3471% (0.49 0.02 0.02) = 0.000% Distance limit 4.35 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 = 0.711, support = 1.85, residual support = 5.02: O HA1 GLY 109 - HN ALA 110 3.03 +/- 0.19 68.666% * 61.3442% (0.69 2.07 6.32) = 78.709% kept HA VAL 108 - HN ALA 110 3.53 +/- 0.27 31.212% * 36.5045% (0.80 1.06 0.22) = 21.290% kept HA CYS 50 - HN ALA 110 9.30 +/- 0.63 0.092% * 0.6273% (0.73 0.02 0.02) = 0.001% HA ALA 47 - HN ALA 110 11.79 +/- 0.56 0.021% * 0.7748% (0.90 0.02 0.02) = 0.000% HA TRP 49 - HN ALA 110 13.54 +/- 0.72 0.009% * 0.4545% (0.53 0.02 0.02) = 0.000% HA CYS 21 - HN ALA 110 19.59 +/- 0.26 0.001% * 0.2947% (0.34 0.02 0.02) = 0.000% Distance limit 3.35 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 2.28 +/- 0.04 99.702% * 88.1192% (0.18 2.74 9.58) = 99.990% kept HA VAL 107 - HN ALA 110 6.42 +/- 0.34 0.207% * 3.4786% (0.95 0.02 0.02) = 0.008% HA PRO 52 - HN ALA 110 7.79 +/- 0.88 0.074% * 1.2544% (0.34 0.02 0.02) = 0.001% HA ALA 91 - HN ALA 110 9.79 +/- 0.49 0.017% * 3.6692% (1.00 0.02 0.02) = 0.001% HA TRP 27 - HN ALA 110 19.27 +/- 0.37 0.000% * 3.4786% (0.95 0.02 0.02) = 0.000% Distance limit 3.61 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 = 5.34, residual support = 24.8: T HN LYS+ 112 - HN LYS+ 111 4.28 +/- 0.07 99.819% * 99.8172% (0.99 10.00 5.34 24.84) = 100.000% kept HN THR 46 - HN LYS+ 111 12.95 +/- 0.48 0.134% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% HN LYS+ 74 - HN LYS+ 111 17.33 +/- 0.48 0.023% * 0.0570% (0.57 1.00 0.02 0.02) = 0.000% HN ASP- 78 - HN LYS+ 111 17.25 +/- 0.57 0.024% * 0.0155% (0.15 1.00 0.02 0.02) = 0.000% HN MET 11 - HN LYS+ 111 35.89 +/- 3.86 0.000% * 0.0903% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.36 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 3.23 +/- 0.19 99.880% * 99.9053% (1.00 10.00 3.04 9.12) = 100.000% kept HN PHE 45 - HN LYS+ 111 10.07 +/- 0.38 0.120% * 0.0947% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 4.12 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 = 0.849, support = 0.02, residual support = 0.02: QD PHE 45 - HN LYS+ 111 10.89 +/- 0.38 53.774% * 58.2608% (1.00 0.02 0.02) = 76.439% kept HD2 HIS 122 - HN LYS+ 111 12.50 +/- 0.33 23.602% * 21.8659% (0.38 0.02 0.02) = 12.591% kept HE22 GLN 116 - HN LYS+ 111 12.62 +/- 0.51 22.624% * 19.8732% (0.34 0.02 0.02) = 10.970% kept Distance limit 4.27 A violated in 20 structures by 5.54 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 = 9.12: O HA ALA 110 - HN LYS+ 111 2.66 +/- 0.16 98.257% * 95.7628% (0.45 3.04 9.12) = 99.975% kept HA VAL 107 - HN LYS+ 111 5.36 +/- 0.28 1.685% * 1.3548% (0.97 0.02 0.02) = 0.024% HA PHE 55 - HN LYS+ 111 9.73 +/- 0.62 0.047% * 0.2778% (0.20 0.02 0.02) = 0.000% HA ALA 91 - HN LYS+ 111 12.88 +/- 0.61 0.009% * 1.2177% (0.87 0.02 0.02) = 0.000% HA GLN 90 - HN LYS+ 111 15.94 +/- 0.66 0.002% * 0.4788% (0.34 0.02 0.02) = 0.000% HA TRP 27 - HN LYS+ 111 21.07 +/- 0.42 0.000% * 0.9081% (0.65 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 560 (4.54, 8.49, 124.18 ppm): 3 chemical-shift based assignments, quality = 0.526, support = 7.1, residual support = 24.8: O HA LYS+ 111 - HN LYS+ 112 2.19 +/- 0.01 99.981% * 99.4595% (0.53 7.10 24.84) = 100.000% kept HA VAL 108 - HN LYS+ 112 9.21 +/- 0.20 0.018% * 0.3017% (0.57 0.02 0.02) = 0.000% HA ALA 47 - HN LYS+ 112 17.22 +/- 0.67 0.000% * 0.2389% (0.45 0.02 0.02) = 0.000% Distance limit 2.80 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 = 3.79, residual support = 19.9: T HN GLU- 114 - HN ASP- 113 2.63 +/- 0.17 96.003% * 99.7300% (0.81 10.00 3.79 19.87) = 99.996% kept HN GLN 116 - HN ASP- 113 4.55 +/- 0.12 3.784% * 0.0946% (0.76 1.00 0.02 1.50) = 0.004% HN THR 118 - HN ASP- 113 7.42 +/- 0.15 0.202% * 0.0682% (0.55 1.00 0.02 0.02) = 0.000% HN PHE 60 - HN ASP- 113 12.23 +/- 0.36 0.010% * 0.0433% (0.35 1.00 0.02 0.02) = 0.000% HN LEU 71 - HN ASP- 113 21.53 +/- 0.58 0.000% * 0.0639% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 3.09 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 = 3.79, residual support = 19.9: T HN ASP- 113 - HN GLU- 114 2.63 +/- 0.17 100.000% *100.0000% (1.00 10.00 3.79 19.87) = 100.000% kept Distance limit 2.93 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 = 3.67, residual support = 38.1: O HA GLU- 114 - HN GLU- 114 2.83 +/- 0.03 96.963% * 59.2066% (0.97 3.66 38.59) = 97.956% kept HA LEU 115 - HN GLU- 114 5.06 +/- 0.11 3.019% * 39.6871% (0.53 4.49 15.61) = 2.044% kept HA CYS 53 - HN GLU- 114 12.07 +/- 0.48 0.017% * 0.1036% (0.31 0.02 0.02) = 0.000% HA1 GLY 101 - HN GLU- 114 22.64 +/- 0.78 0.000% * 0.2912% (0.87 0.02 0.02) = 0.000% HA ALA 34 - HN GLU- 114 24.69 +/- 0.58 0.000% * 0.2306% (0.69 0.02 0.02) = 0.000% HA THR 26 - HN GLU- 114 28.64 +/- 0.42 0.000% * 0.3175% (0.95 0.02 0.02) = 0.000% HA ASN 28 - HN GLU- 114 25.78 +/- 0.64 0.000% * 0.1634% (0.49 0.02 0.02) = 0.000% Distance limit 3.26 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 = 2.09, residual support = 5.64: HA LYS+ 111 - HN ASP- 113 3.52 +/- 0.21 99.687% * 99.1606% (0.74 2.09 5.64) = 99.999% kept HA VAL 108 - HN ASP- 113 10.05 +/- 0.27 0.188% * 0.2734% (0.21 0.02 0.02) = 0.001% HA PRO 52 - HN ASP- 113 11.07 +/- 0.75 0.121% * 0.3740% (0.29 0.02 0.02) = 0.000% HA ALA 47 - HN ASP- 113 19.48 +/- 0.66 0.004% * 0.1920% (0.15 0.02 0.02) = 0.000% Distance limit 4.09 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 = 3.19, residual support = 13.6: O HA ASP- 113 - HN ASP- 113 2.78 +/- 0.06 99.846% * 97.9705% (0.85 3.19 13.58) = 99.999% kept HA ILE 56 - HN ASP- 113 8.75 +/- 0.41 0.109% * 0.3728% (0.52 0.02 0.02) = 0.000% HA PHE 59 - HN ASP- 113 10.22 +/- 0.44 0.042% * 0.3728% (0.52 0.02 0.02) = 0.000% HA LEU 123 - HN ASP- 113 16.85 +/- 0.43 0.002% * 0.2992% (0.41 0.02 0.02) = 0.000% HA LYS+ 99 - HN ASP- 113 22.12 +/- 0.29 0.000% * 0.4922% (0.68 0.02 0.02) = 0.000% HA TRP 87 - HN ASP- 113 21.68 +/- 0.71 0.000% * 0.0948% (0.13 0.02 0.02) = 0.000% HA ASN 35 - HN ASP- 113 28.44 +/- 0.64 0.000% * 0.3976% (0.55 0.02 0.02) = 0.000% Distance limit 3.31 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 = 0.906, support = 7.45, residual support = 81.1: T HN GLN 116 - HN LEU 115 2.80 +/- 0.09 33.383% * 85.2836% (0.99 10.00 8.18 102.73) = 75.168% kept HN GLU- 114 - HN LEU 115 2.51 +/- 0.12 64.710% * 14.5320% (0.65 1.00 5.22 15.61) = 24.828% kept HN THR 118 - HN LEU 115 4.53 +/- 0.15 1.884% * 0.0814% (0.95 1.00 0.02 0.02) = 0.004% HN PHE 60 - HN LEU 115 9.53 +/- 0.37 0.022% * 0.0658% (0.76 1.00 0.02 0.02) = 0.000% HN LEU 71 - HN LEU 115 17.77 +/- 0.66 0.001% * 0.0239% (0.28 1.00 0.02 0.02) = 0.000% HN GLU- 15 - HN LEU 115 25.62 +/- 0.52 0.000% * 0.0133% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.86 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 = 102.7: T HN LEU 115 - HN GLN 116 2.80 +/- 0.09 99.986% * 99.8619% (0.98 10.00 8.18 102.73) = 100.000% kept HN PHE 97 - HN GLN 116 12.38 +/- 0.31 0.014% * 0.0999% (0.98 1.00 0.02 0.02) = 0.000% HN ALA 12 - HN GLN 116 32.12 +/- 2.20 0.000% * 0.0382% (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 568 (8.67, 8.17, 116.99 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 5.52, residual support = 27.7: T HN SER 117 - HN GLN 116 2.75 +/- 0.13 99.999% * 99.8966% (0.97 10.00 5.52 27.73) = 100.000% kept HN GLY 16 - HN GLN 116 21.26 +/- 0.64 0.000% * 0.0829% (0.80 1.00 0.02 0.02) = 0.000% HN SER 82 - HN GLN 116 26.38 +/- 0.67 0.000% * 0.0205% (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 569 (8.18, 8.66, 115.11 ppm): 6 chemical-shift based assignments, quality = 0.968, support = 4.24, residual support = 16.7: T HN THR 118 - HN SER 117 2.69 +/- 0.14 51.588% * 48.6147% (0.95 10.00 3.03 6.30) = 51.527% kept T HN GLN 116 - HN SER 117 2.75 +/- 0.13 46.316% * 50.9371% (0.99 10.00 5.52 27.73) = 48.472% kept HN GLU- 114 - HN SER 117 4.59 +/- 0.18 2.086% * 0.0332% (0.65 1.00 0.02 0.91) = 0.001% T HN PHE 60 - HN SER 117 11.32 +/- 0.39 0.009% * 0.3928% (0.76 10.00 0.02 0.02) = 0.000% HN LEU 71 - HN SER 117 17.74 +/- 0.62 0.001% * 0.0143% (0.28 1.00 0.02 0.02) = 0.000% HN GLU- 15 - HN SER 117 25.97 +/- 0.59 0.000% * 0.0079% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.79 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 = 2.53, residual support = 122.7: O HE22 GLN 116 - HE21 GLN 116 1.73 +/- 0.00 99.994% * 98.5418% (0.95 2.53 122.71) = 100.000% kept HD2 HIS 122 - HE21 GLN 116 9.22 +/- 1.01 0.005% * 0.7954% (0.96 0.02 0.02) = 0.000% QD PHE 45 - HE21 GLN 116 17.17 +/- 1.00 0.000% * 0.4336% (0.53 0.02 0.02) = 0.000% HE22 GLN 17 - HE21 GLN 116 22.86 +/- 1.72 0.000% * 0.2292% (0.28 0.02 0.02) = 0.000% Distance limit 2.45 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 = 2.53, residual support = 122.7: O T HE21 GLN 116 - HE22 GLN 116 1.73 +/- 0.00 99.853% * 99.7477% (0.90 10.00 2.53 122.71) = 100.000% kept HN ALA 120 - HE22 GLN 116 5.55 +/- 0.85 0.145% * 0.1090% (0.98 1.00 0.02 0.44) = 0.000% HN ALA 57 - HE22 GLN 116 13.22 +/- 1.41 0.001% * 0.0929% (0.84 1.00 0.02 0.02) = 0.000% HN ALA 124 - HE22 GLN 116 11.71 +/- 1.23 0.001% * 0.0195% (0.18 1.00 0.02 0.02) = 0.000% HE21 GLN 90 - HE22 GLN 116 29.69 +/- 2.06 0.000% * 0.0309% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.46 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 = 0.996, support = 0.749, residual support = 1.49: HA ASP- 113 - HN GLN 116 3.99 +/- 0.24 92.431% * 91.8913% (1.00 0.75 1.50) = 99.868% kept HA PHE 59 - HN GLN 116 6.58 +/- 0.44 5.276% * 1.4896% (0.61 0.02 0.02) = 0.092% HA ILE 56 - HN GLN 116 7.57 +/- 0.46 2.173% * 1.4896% (0.61 0.02 0.02) = 0.038% HA LEU 123 - HN GLN 116 12.48 +/- 0.49 0.106% * 1.1954% (0.49 0.02 0.02) = 0.001% HA LYS+ 99 - HN GLN 116 18.57 +/- 0.41 0.010% * 1.9665% (0.80 0.02 0.02) = 0.000% HA ASN 35 - HN GLN 116 24.93 +/- 0.73 0.002% * 1.5887% (0.65 0.02 0.02) = 0.000% HA TRP 87 - HN GLN 116 21.26 +/- 0.54 0.004% * 0.3789% (0.15 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.04 A, kept. Peak 573 (4.01, 8.17, 116.99 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 7.02, residual support = 122.7: O HA GLN 116 - HN GLN 116 2.76 +/- 0.04 99.995% * 98.6445% (1.00 7.02 122.71) = 100.000% kept HA VAL 70 - HN GLN 116 17.41 +/- 0.76 0.002% * 0.2812% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HN GLN 116 17.43 +/- 0.57 0.002% * 0.1931% (0.69 0.02 0.02) = 0.000% HA SER 48 - HN GLN 116 20.98 +/- 0.85 0.001% * 0.0701% (0.25 0.02 0.02) = 0.000% HA1 GLY 16 - HN GLN 116 20.42 +/- 0.77 0.001% * 0.0556% (0.20 0.02 0.02) = 0.000% HA LYS+ 33 - HN GLN 116 26.75 +/- 0.55 0.000% * 0.2439% (0.87 0.02 0.02) = 0.000% HB2 SER 37 - HN GLN 116 25.22 +/- 0.67 0.000% * 0.1369% (0.49 0.02 0.02) = 0.000% HA GLU- 29 - HN GLN 116 28.13 +/- 0.56 0.000% * 0.2042% (0.73 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 116 27.46 +/- 0.85 0.000% * 0.1705% (0.61 0.02 0.02) = 0.000% Distance limit 3.32 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 = 0.97, support = 7.46, residual support = 213.4: O HA LEU 115 - HN LEU 115 2.77 +/- 0.03 82.644% * 70.1576% (1.00 7.69 230.54) = 92.007% kept O HA GLU- 114 - HN LEU 115 3.60 +/- 0.03 17.347% * 29.0367% (0.65 4.91 15.61) = 7.993% kept HA ARG+ 54 - HN LEU 115 13.52 +/- 0.49 0.006% * 0.1184% (0.65 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 115 17.83 +/- 0.35 0.001% * 0.0963% (0.53 0.02 0.02) = 0.000% HA1 GLY 101 - HN LEU 115 21.17 +/- 0.95 0.000% * 0.1465% (0.80 0.02 0.02) = 0.000% HA ALA 34 - HN LEU 115 22.60 +/- 0.58 0.000% * 0.1731% (0.95 0.02 0.02) = 0.000% HA ASN 28 - HN LEU 115 23.80 +/- 0.70 0.000% * 0.1830% (1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HN LEU 115 22.30 +/- 0.72 0.000% * 0.0320% (0.18 0.02 0.02) = 0.000% HA THR 26 - HN LEU 115 26.43 +/- 0.51 0.000% * 0.0565% (0.31 0.02 0.02) = 0.000% Distance limit 3.21 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 = 3.58, residual support = 16.9: O HA SER 117 - HN SER 117 2.75 +/- 0.04 99.992% * 96.8892% (0.38 3.58 16.93) = 100.000% kept HA ASP- 62 - HN SER 117 13.39 +/- 0.47 0.008% * 1.3633% (0.95 0.02 0.02) = 0.000% HB THR 26 - HN SER 117 28.17 +/- 0.56 0.000% * 1.1014% (0.76 0.02 0.02) = 0.000% HA SER 82 - HN SER 117 28.50 +/- 0.68 0.000% * 0.6461% (0.45 0.02 0.02) = 0.000% Distance limit 3.27 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 = 5.94, residual support = 49.0: T HN ILE 119 - HN ALA 120 2.76 +/- 0.08 99.999% * 99.2864% (0.83 10.00 5.94 49.02) = 100.000% kept T HN CYS 21 - HN ALA 120 21.22 +/- 0.57 0.001% * 0.4963% (0.41 10.00 0.02 0.02) = 0.000% HN SER 37 - HN ALA 120 22.49 +/- 0.61 0.000% * 0.1068% (0.89 1.00 0.02 0.02) = 0.000% HN ILE 89 - HN ALA 120 23.56 +/- 0.43 0.000% * 0.1105% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 3.28 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 = 6.73, residual support = 49.2: HN HIS 122 - HN LYS+ 121 2.63 +/- 0.10 99.620% * 99.4542% (0.80 6.73 49.17) = 100.000% kept QE PHE 59 - HN LYS+ 121 6.75 +/- 0.24 0.369% * 0.0737% (0.20 0.02 0.02) = 0.000% HN PHE 59 - HN LYS+ 121 12.06 +/- 0.33 0.011% * 0.1792% (0.49 0.02 0.02) = 0.000% HH2 TRP 87 - HN LYS+ 121 20.17 +/- 0.81 0.001% * 0.2929% (0.79 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 578 (7.47, 7.24, 114.00 ppm): 4 chemical-shift based assignments, quality = 0.257, support = 5.87, residual support = 38.7: HN LEU 123 - HN HIS 122 2.21 +/- 0.21 99.854% * 99.5799% (0.26 5.87 38.67) = 100.000% kept HN ALA 124 - HN HIS 122 6.63 +/- 0.17 0.146% * 0.1165% (0.09 0.02 0.02) = 0.000% HE21 GLN 17 - HN HIS 122 20.26 +/- 1.15 0.000% * 0.1594% (0.12 0.02 0.02) = 0.000% HZ2 TRP 49 - HN HIS 122 26.43 +/- 1.62 0.000% * 0.1442% (0.11 0.02 0.02) = 0.000% Distance limit 2.83 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 = 5.87, residual support = 38.7: HN HIS 122 - HN LEU 123 2.21 +/- 0.21 99.965% * 99.1342% (0.87 5.87 38.67) = 100.000% kept QE PHE 59 - HN LEU 123 8.71 +/- 0.39 0.032% * 0.2049% (0.53 0.02 0.02) = 0.000% HN PHE 59 - HN LEU 123 13.28 +/- 0.41 0.002% * 0.3492% (0.90 0.02 0.02) = 0.000% HH2 TRP 87 - HN LEU 123 21.22 +/- 0.90 0.000% * 0.3118% (0.80 0.02 0.02) = 0.000% Distance limit 2.98 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 = 4.47, residual support = 14.5: O HA LEU 123 - HN ALA 124 2.29 +/- 0.03 99.992% * 97.8589% (1.00 4.47 14.55) = 100.000% kept HA LYS+ 99 - HN ALA 124 14.05 +/- 1.10 0.002% * 0.3935% (0.90 0.02 0.02) = 0.000% HA LEU 40 - HN ALA 124 13.06 +/- 1.01 0.003% * 0.2136% (0.49 0.02 0.02) = 0.000% HA ILE 56 - HN ALA 124 18.58 +/- 0.93 0.000% * 0.4349% (0.99 0.02 0.02) = 0.000% HA ASP- 113 - HN ALA 124 17.03 +/- 0.56 0.001% * 0.2484% (0.57 0.02 0.02) = 0.000% HA ASN 35 - HN ALA 124 19.69 +/- 1.40 0.000% * 0.4301% (0.98 0.02 0.02) = 0.000% HA PRO 58 - HN ALA 124 16.42 +/- 0.77 0.001% * 0.1497% (0.34 0.02 0.02) = 0.000% HA GLU- 15 - HN ALA 124 18.12 +/- 1.31 0.000% * 0.1354% (0.31 0.02 0.02) = 0.000% HA SER 13 - HN ALA 124 23.36 +/- 2.24 0.000% * 0.1354% (0.31 0.02 0.02) = 0.000% Distance limit 3.96 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 = 1.88, residual support = 9.43: O HA ALA 124 - HN ALA 124 2.62 +/- 0.27 99.993% * 96.0416% (1.00 1.88 9.43) = 100.000% kept HA LEU 115 - HN ALA 124 14.49 +/- 0.43 0.004% * 0.4584% (0.45 0.02 0.02) = 0.000% HA ALA 34 - HN ALA 124 17.09 +/- 1.09 0.002% * 0.3156% (0.31 0.02 0.02) = 0.000% HA GLU- 36 - HN ALA 124 22.34 +/- 1.24 0.000% * 0.7023% (0.69 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 124 24.04 +/- 1.13 0.000% * 0.9867% (0.97 0.02 0.02) = 0.000% HA1 GLY 101 - HN ALA 124 19.61 +/- 1.05 0.001% * 0.1791% (0.18 0.02 0.02) = 0.000% HA ASN 28 - HN ALA 124 24.86 +/- 1.02 0.000% * 0.4977% (0.49 0.02 0.02) = 0.000% HA LYS+ 81 - HN ALA 124 31.59 +/- 1.02 0.000% * 0.8187% (0.80 0.02 0.02) = 0.000% Distance limit 3.74 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 = 4.78, residual support = 38.7: O HA HIS 122 - HN LEU 123 3.37 +/- 0.09 99.976% * 99.4592% (1.00 4.78 38.67) = 100.000% kept HA VAL 41 - HN LEU 123 13.98 +/- 0.63 0.020% * 0.3332% (0.80 0.02 0.02) = 0.000% HA PHE 45 - HN LEU 123 20.04 +/- 0.51 0.002% * 0.1038% (0.25 0.02 0.02) = 0.000% HA MET 92 - HN LEU 123 23.23 +/- 0.32 0.001% * 0.1038% (0.25 0.02 0.02) = 0.000% Distance limit 3.94 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 = 6.26, residual support = 202.9: O HA LEU 123 - HN LEU 123 2.83 +/- 0.06 99.944% * 98.4606% (1.00 6.26 202.87) = 100.000% kept HA LYS+ 99 - HN LEU 123 12.52 +/- 0.79 0.015% * 0.2829% (0.90 0.02 0.02) = 0.000% HA LEU 40 - HN LEU 123 11.94 +/- 0.70 0.019% * 0.1536% (0.49 0.02 0.02) = 0.000% HA ASP- 113 - HN LEU 123 13.21 +/- 0.42 0.010% * 0.1786% (0.57 0.02 0.02) = 0.000% HA ILE 56 - HN LEU 123 15.46 +/- 0.82 0.004% * 0.3127% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN LEU 123 14.68 +/- 0.52 0.005% * 0.1076% (0.34 0.02 0.02) = 0.000% HA ASN 35 - HN LEU 123 19.09 +/- 1.06 0.001% * 0.3092% (0.98 0.02 0.02) = 0.000% HA GLU- 15 - HN LEU 123 19.03 +/- 0.93 0.001% * 0.0974% (0.31 0.02 0.02) = 0.000% HA SER 13 - HN LEU 123 24.82 +/- 1.74 0.000% * 0.0974% (0.31 0.02 0.02) = 0.000% Distance limit 3.41 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 = 6.43, residual support = 72.8: HD2 HIS 122 - HN HIS 122 3.00 +/- 0.39 99.830% * 97.1083% (0.11 6.43 72.84) = 99.999% kept HE22 GLN 116 - HN HIS 122 9.39 +/- 1.04 0.168% * 0.3340% (0.12 0.02 0.02) = 0.001% HE22 GLN 17 - HN HIS 122 21.60 +/- 1.21 0.001% * 0.9599% (0.35 0.02 0.02) = 0.000% HE22 GLN 32 - HN HIS 122 26.34 +/- 1.30 0.000% * 0.8494% (0.31 0.02 0.02) = 0.000% HE22 GLN 90 - HN HIS 122 28.74 +/- 1.45 0.000% * 0.7484% (0.27 0.02 0.02) = 0.000% Distance limit 3.99 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 = 5.12, residual support = 72.8: O HA HIS 122 - HN HIS 122 2.91 +/- 0.03 99.983% * 99.2738% (0.30 5.12 72.84) = 100.000% kept HA VAL 41 - HN HIS 122 12.71 +/- 0.62 0.015% * 0.4633% (0.35 0.02 0.02) = 0.000% HA PHE 45 - HN HIS 122 18.23 +/- 0.54 0.002% * 0.2629% (0.20 0.02 0.02) = 0.000% Distance limit 3.78 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 = 0.541, support = 5.84, residual support = 255.0: O HA LYS+ 121 - HN LYS+ 121 2.79 +/- 0.03 79.089% * 49.6679% (0.49 6.30 314.59) = 80.891% kept O HA ALA 120 - HN LYS+ 121 3.54 +/- 0.01 18.995% * 48.8450% (0.77 3.89 2.56) = 19.106% kept QB SER 117 - HN LYS+ 121 5.30 +/- 0.46 1.909% * 0.0723% (0.22 0.02 0.02) = 0.003% HA LYS+ 65 - HN LYS+ 121 15.28 +/- 0.50 0.003% * 0.2332% (0.72 0.02 0.02) = 0.000% HB THR 94 - HN LYS+ 121 16.47 +/- 0.36 0.002% * 0.1786% (0.55 0.02 0.02) = 0.000% HA2 GLY 16 - HN LYS+ 121 19.46 +/- 0.97 0.001% * 0.2460% (0.76 0.02 0.02) = 0.000% QB SER 85 - HN LYS+ 121 25.33 +/- 0.52 0.000% * 0.2460% (0.76 0.02 0.02) = 0.000% QB SER 48 - HN LYS+ 121 24.98 +/- 0.51 0.000% * 0.2082% (0.64 0.02 0.02) = 0.000% HD2 PRO 52 - HN LYS+ 121 21.50 +/- 0.67 0.000% * 0.0803% (0.25 0.02 0.02) = 0.000% HA2 GLY 51 - HN LYS+ 121 23.76 +/- 0.61 0.000% * 0.1368% (0.42 0.02 0.02) = 0.000% HA GLN 32 - HN LYS+ 121 23.35 +/- 0.99 0.000% * 0.0455% (0.14 0.02 0.02) = 0.000% HA ALA 88 - HN LYS+ 121 25.49 +/- 0.47 0.000% * 0.0401% (0.12 0.02 0.02) = 0.000% Distance limit 3.13 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 = 0.734, support = 3.59, residual support = 12.1: O HA ALA 120 - HN ALA 120 2.79 +/- 0.04 95.103% * 65.0442% (0.74 3.58 12.22) = 98.709% kept HA LYS+ 121 - HN ALA 120 5.13 +/- 0.11 2.498% * 32.3337% (0.35 3.80 2.56) = 1.289% kept QB SER 117 - HN ALA 120 5.17 +/- 0.14 2.389% * 0.0614% (0.12 0.02 6.37) = 0.002% HA LYS+ 65 - HN ALA 120 14.15 +/- 0.48 0.006% * 0.4525% (0.92 0.02 0.02) = 0.000% HA2 GLY 16 - HN ALA 120 18.87 +/- 0.83 0.001% * 0.4525% (0.92 0.02 0.02) = 0.000% HB THR 94 - HN ALA 120 16.56 +/- 0.40 0.002% * 0.2033% (0.41 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 120 20.34 +/- 0.71 0.001% * 0.2386% (0.49 0.02 0.02) = 0.000% QB SER 85 - HN ALA 120 25.84 +/- 0.51 0.000% * 0.4525% (0.92 0.02 0.02) = 0.000% QB SER 48 - HN ALA 120 24.19 +/- 0.66 0.000% * 0.2567% (0.52 0.02 0.02) = 0.000% HA2 GLY 51 - HN ALA 120 22.28 +/- 0.71 0.000% * 0.1400% (0.28 0.02 0.02) = 0.000% HA GLN 32 - HN ALA 120 24.63 +/- 0.90 0.000% * 0.1547% (0.31 0.02 0.02) = 0.000% HA ALA 88 - HN ALA 120 26.06 +/- 0.42 0.000% * 0.1400% (0.28 0.02 0.02) = 0.000% HA SER 48 - HN ALA 120 25.04 +/- 0.84 0.000% * 0.0700% (0.14 0.02 0.02) = 0.000% Distance limit 3.20 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 = 0.313, support = 3.49, residual support = 122.7: O HG2 GLN 116 - HE22 GLN 116 3.52 +/- 0.06 71.499% * 37.7212% (0.25 3.52 122.71) = 60.929% kept O HG3 GLN 116 - HE22 GLN 116 4.10 +/- 0.04 28.475% * 60.7377% (0.41 3.44 122.71) = 39.071% kept HB3 PHE 95 - HE22 GLN 116 13.50 +/- 0.83 0.025% * 0.2653% (0.31 0.02 0.02) = 0.000% HB3 TRP 87 - HE22 GLN 116 24.55 +/- 0.79 0.001% * 0.4183% (0.49 0.02 0.02) = 0.000% HG2 GLU- 25 - HE22 GLN 116 34.76 +/- 1.07 0.000% * 0.8575% (1.00 0.02 0.02) = 0.000% Distance limit 5.45 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 = 4.56, residual support = 14.5: HB2 LEU 123 - HN ALA 124 4.08 +/- 0.27 99.207% * 96.4929% (0.76 4.56 14.55) = 99.997% kept HB2 LYS+ 121 - HN ALA 124 9.59 +/- 0.20 0.629% * 0.4025% (0.73 0.02 0.02) = 0.003% QD LYS+ 65 - HN ALA 124 13.22 +/- 1.15 0.098% * 0.4236% (0.76 0.02 0.02) = 0.000% QD LYS+ 38 - HN ALA 124 16.69 +/- 1.17 0.025% * 0.5243% (0.95 0.02 0.02) = 0.000% QD LYS+ 102 - HN ALA 124 18.12 +/- 1.69 0.016% * 0.5243% (0.95 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN ALA 124 21.83 +/- 0.82 0.005% * 0.2698% (0.49 0.02 0.02) = 0.000% HG3 PRO 93 - HN ALA 124 24.02 +/- 0.69 0.003% * 0.4438% (0.80 0.02 0.02) = 0.000% HB2 LEU 73 - HN ALA 124 20.10 +/- 1.23 0.008% * 0.1382% (0.25 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN ALA 124 20.20 +/- 1.12 0.007% * 0.1097% (0.20 0.02 0.02) = 0.000% HB VAL 83 - HN ALA 124 27.56 +/- 1.43 0.001% * 0.4630% (0.84 0.02 0.02) = 0.000% HB3 MET 92 - HN ALA 124 26.01 +/- 0.75 0.002% * 0.2080% (0.38 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.24 A, kept. Peak 593 (1.36, 7.45, 128.80 ppm): 16 chemical-shift based assignments, quality = 0.647, support = 1.88, residual support = 9.43: O QB ALA 124 - HN ALA 124 2.34 +/- 0.36 99.979% * 87.6219% (0.65 1.88 9.43) = 100.000% kept HB2 LEU 63 - HN ALA 124 11.65 +/- 0.90 0.009% * 0.5400% (0.38 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 124 13.41 +/- 1.06 0.004% * 0.8146% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 124 14.43 +/- 1.15 0.003% * 0.8146% (0.57 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 124 16.97 +/- 0.87 0.001% * 1.0995% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 124 17.63 +/- 0.59 0.001% * 1.2480% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 124 19.51 +/- 1.62 0.001% * 0.9883% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 124 19.65 +/- 0.57 0.000% * 1.0995% (0.76 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 124 18.75 +/- 1.14 0.001% * 0.7003% (0.49 0.02 0.02) = 0.000% HB3 LEU 73 - HN ALA 124 20.25 +/- 1.08 0.000% * 0.9307% (0.65 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 124 21.62 +/- 0.62 0.000% * 1.2903% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ALA 124 20.24 +/- 1.83 0.000% * 0.7003% (0.49 0.02 0.02) = 0.000% QB ALA 84 - HN ALA 124 25.05 +/- 0.82 0.000% * 1.2480% (0.87 0.02 0.02) = 0.000% QB ALA 12 - HN ALA 124 21.90 +/- 2.33 0.000% * 0.2520% (0.18 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 124 22.98 +/- 1.16 0.000% * 0.2520% (0.18 0.02 0.02) = 0.000% HB3 LEU 80 - HN ALA 124 28.32 +/- 1.53 0.000% * 0.4000% (0.28 0.02 0.02) = 0.000% Distance limit 3.37 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 = 0.978, support = 4.09, residual support = 25.6: HA ALA 120 - HN LEU 123 2.85 +/- 0.31 83.347% * 67.8892% (0.99 4.26 27.61) = 91.861% kept HA LYS+ 121 - HN LEU 123 3.90 +/- 0.22 16.519% * 30.3466% (0.84 2.26 2.36) = 8.138% kept QB SER 117 - HN LEU 123 8.52 +/- 0.38 0.121% * 0.1566% (0.49 0.02 0.02) = 0.000% HA LYS+ 65 - HN LEU 123 13.45 +/- 0.79 0.009% * 0.2210% (0.69 0.02 0.02) = 0.000% HA2 GLY 16 - HN LEU 123 17.15 +/- 1.15 0.002% * 0.2459% (0.76 0.02 0.02) = 0.000% HB THR 94 - HN LEU 123 18.77 +/- 0.41 0.001% * 0.2886% (0.90 0.02 0.02) = 0.000% QB SER 48 - HN LEU 123 26.41 +/- 0.63 0.000% * 0.3105% (0.97 0.02 0.02) = 0.000% HA2 GLY 51 - HN LEU 123 25.86 +/- 0.80 0.000% * 0.2459% (0.76 0.02 0.02) = 0.000% QB SER 85 - HN LEU 123 26.90 +/- 0.58 0.000% * 0.2459% (0.76 0.02 0.02) = 0.000% HD2 PRO 52 - HN LEU 123 23.85 +/- 0.74 0.000% * 0.0496% (0.15 0.02 0.02) = 0.000% Distance limit 3.84 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 = 0.991, support = 5.27, residual support = 38.7: HB3 HIS 122 - HN LEU 123 3.68 +/- 0.41 96.663% * 99.3669% (0.99 5.27 38.67) = 99.990% kept QE LYS+ 121 - HN LEU 123 6.91 +/- 0.75 3.333% * 0.2907% (0.76 0.02 2.36) = 0.010% HG2 GLN 30 - HN LEU 123 22.12 +/- 0.59 0.002% * 0.1058% (0.28 0.02 0.02) = 0.000% HB3 ASP- 78 - HN LEU 123 29.32 +/- 0.71 0.000% * 0.1852% (0.49 0.02 0.02) = 0.000% HB3 ASN 28 - HN LEU 123 25.32 +/- 0.75 0.001% * 0.0515% (0.14 0.02 0.02) = 0.000% Distance limit 4.55 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 = 5.82, residual support = 202.8: HG LEU 123 - HN LEU 123 3.59 +/- 0.12 95.594% * 96.8058% (0.76 5.82 202.87) = 99.990% kept HG3 PRO 68 - HN LEU 123 10.27 +/- 3.18 1.301% * 0.3774% (0.87 0.02 0.02) = 0.005% QB LYS+ 66 - HN LEU 123 6.89 +/- 0.78 2.407% * 0.0861% (0.20 0.02 0.02) = 0.002% HB3 ASP- 105 - HN LEU 123 8.51 +/- 0.46 0.590% * 0.3325% (0.76 0.02 0.02) = 0.002% QB LYS+ 106 - HN LEU 123 12.96 +/- 0.38 0.045% * 0.1951% (0.45 0.02 0.02) = 0.000% HB ILE 103 - HN LEU 123 16.15 +/- 0.60 0.012% * 0.3634% (0.84 0.02 0.02) = 0.000% HB VAL 41 - HN LEU 123 14.78 +/- 0.71 0.021% * 0.1484% (0.34 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 123 16.17 +/- 0.82 0.012% * 0.2118% (0.49 0.02 0.02) = 0.000% QB LYS+ 33 - HN LEU 123 18.31 +/- 0.71 0.006% * 0.2815% (0.65 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 123 21.18 +/- 1.36 0.003% * 0.3325% (0.76 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 123 17.25 +/- 0.62 0.008% * 0.0589% (0.14 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 123 23.36 +/- 1.13 0.001% * 0.3484% (0.80 0.02 0.02) = 0.000% QB LYS+ 81 - HN LEU 123 27.69 +/- 0.65 0.000% * 0.2118% (0.49 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 123 28.59 +/- 0.48 0.000% * 0.2463% (0.57 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.20 A, kept. Peak 597 (1.67, 7.46, 121.46 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 6.18, residual support = 202.9: O HB2 LEU 123 - HN LEU 123 2.37 +/- 0.40 98.497% * 97.3890% (0.76 6.18 202.87) = 99.995% kept HB2 LYS+ 121 - HN LEU 123 5.11 +/- 0.15 1.492% * 0.2996% (0.73 0.02 2.36) = 0.005% QD LYS+ 65 - HN LEU 123 13.84 +/- 0.74 0.005% * 0.3153% (0.76 0.02 0.02) = 0.000% QD LYS+ 102 - HN LEU 123 16.00 +/- 1.42 0.002% * 0.3903% (0.95 0.02 0.02) = 0.000% QD LYS+ 38 - HN LEU 123 17.13 +/- 0.84 0.001% * 0.3903% (0.95 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LEU 123 17.61 +/- 0.77 0.001% * 0.2009% (0.49 0.02 0.02) = 0.000% HG3 PRO 93 - HN LEU 123 20.52 +/- 0.45 0.000% * 0.3304% (0.80 0.02 0.02) = 0.000% HB2 LEU 73 - HN LEU 123 18.31 +/- 0.92 0.001% * 0.1029% (0.25 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN LEU 123 18.07 +/- 0.84 0.001% * 0.0817% (0.20 0.02 0.02) = 0.000% HB VAL 83 - HN LEU 123 24.76 +/- 1.25 0.000% * 0.3447% (0.84 0.02 0.02) = 0.000% HB3 MET 92 - HN LEU 123 22.10 +/- 0.63 0.000% * 0.1549% (0.38 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.06 A, kept. Peak 598 (0.85, 7.46, 121.46 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 6.7, residual support = 202.9: QD1 LEU 123 - HN LEU 123 2.31 +/- 0.33 96.490% * 98.8650% (0.90 6.70 202.87) = 99.997% kept QD2 LEU 123 - HN LEU 123 4.23 +/- 0.11 3.111% * 0.0508% (0.15 0.02 202.87) = 0.002% QG1 VAL 70 - HN LEU 123 6.60 +/- 0.71 0.291% * 0.2260% (0.69 0.02 0.02) = 0.001% HB3 LEU 104 - HN LEU 123 9.14 +/- 0.62 0.043% * 0.3261% (0.99 0.02 0.02) = 0.000% HB3 LEU 63 - HN LEU 123 8.60 +/- 0.86 0.058% * 0.0508% (0.15 0.02 0.02) = 0.000% QD1 LEU 71 - HN LEU 123 13.71 +/- 0.90 0.003% * 0.2951% (0.90 0.02 0.02) = 0.000% QG1 VAL 18 - HN LEU 123 13.95 +/- 1.20 0.004% * 0.1863% (0.57 0.02 0.02) = 0.000% Distance limit 3.69 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 = 5.27, residual support = 38.7: HB2 HIS 122 - HN LEU 123 4.29 +/- 0.17 99.893% * 99.3241% (1.00 5.27 38.67) = 100.000% kept HA LYS+ 112 - HN LEU 123 13.66 +/- 0.43 0.098% * 0.3379% (0.90 0.02 0.02) = 0.000% HB THR 46 - HN LEU 123 20.39 +/- 0.69 0.009% * 0.3379% (0.90 0.02 0.02) = 0.000% Distance limit 4.63 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 = 0.271, support = 6.24, residual support = 24.9: HA ALA 120 - HN HIS 122 3.74 +/- 0.36 42.072% * 59.3527% (0.33 5.93 2.85) = 52.505% kept O HA LYS+ 121 - HN HIS 122 3.52 +/- 0.05 57.273% * 39.4379% (0.20 6.58 49.17) = 47.494% kept QB SER 117 - HN HIS 122 7.52 +/- 0.34 0.623% * 0.0528% (0.09 0.02 0.02) = 0.001% HA LYS+ 65 - HN HIS 122 13.65 +/- 0.73 0.018% * 0.1954% (0.33 0.02 0.02) = 0.000% HA2 GLY 16 - HN HIS 122 17.38 +/- 1.14 0.004% * 0.2042% (0.34 0.02 0.02) = 0.000% HB THR 94 - HN HIS 122 16.70 +/- 0.42 0.005% * 0.1369% (0.23 0.02 0.02) = 0.000% QB SER 85 - HN HIS 122 25.06 +/- 0.63 0.000% * 0.2042% (0.34 0.02 0.02) = 0.000% QB SER 48 - HN HIS 122 24.96 +/- 0.60 0.000% * 0.1617% (0.27 0.02 0.02) = 0.000% HD2 PRO 52 - HN HIS 122 22.24 +/- 0.61 0.001% * 0.0722% (0.12 0.02 0.02) = 0.000% HA2 GLY 51 - HN HIS 122 24.45 +/- 0.60 0.001% * 0.1030% (0.17 0.02 0.02) = 0.000% HA GLN 32 - HN HIS 122 21.36 +/- 1.04 0.001% * 0.0419% (0.07 0.02 0.02) = 0.000% HA ALA 88 - HN HIS 122 25.58 +/- 0.51 0.000% * 0.0371% (0.06 0.02 0.02) = 0.000% Distance limit 3.85 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 = 0.263, support = 4.15, residual support = 11.5: HA ILE 119 - HN HIS 122 3.53 +/- 0.32 85.527% * 52.9693% (0.27 4.10 12.59) = 87.149% kept HA THR 118 - HN HIS 122 4.82 +/- 0.23 14.442% * 46.2570% (0.21 4.51 4.07) = 12.851% kept HD3 PRO 58 - HN HIS 122 14.35 +/- 0.30 0.020% * 0.0941% (0.10 0.02 0.02) = 0.000% HA2 GLY 109 - HN HIS 122 17.22 +/- 0.49 0.007% * 0.1044% (0.11 0.02 0.02) = 0.000% HA VAL 75 - HN HIS 122 20.69 +/- 0.65 0.002% * 0.1780% (0.19 0.02 0.02) = 0.000% HA ALA 84 - HN HIS 122 22.84 +/- 0.79 0.001% * 0.1647% (0.17 0.02 0.02) = 0.000% HB2 TRP 49 - HN HIS 122 28.35 +/- 0.57 0.000% * 0.2324% (0.24 0.02 0.02) = 0.000% Distance limit 3.97 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 = 5.85, residual support = 72.8: O HB2 HIS 122 - HN HIS 122 3.61 +/- 0.08 98.527% * 98.6153% (0.11 5.85 72.84) = 99.997% kept HA LEU 63 - HN HIS 122 7.52 +/- 0.64 1.412% * 0.1913% (0.06 0.02 0.02) = 0.003% HA LYS+ 112 - HN HIS 122 12.45 +/- 0.36 0.060% * 0.6186% (0.20 0.02 0.02) = 0.000% HB2 HIS 22 - HN HIS 122 26.48 +/- 0.82 0.001% * 0.5748% (0.19 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.01 A, kept. Peak 604 (2.76, 7.24, 114.00 ppm): 4 chemical-shift based assignments, quality = 0.326, support = 6.04, residual support = 72.8: O HB3 HIS 122 - HN HIS 122 2.51 +/- 0.19 99.447% * 99.4901% (0.33 6.04 72.84) = 99.999% kept QE LYS+ 121 - HN HIS 122 6.14 +/- 0.45 0.552% * 0.2165% (0.21 0.02 49.17) = 0.001% HG2 GLN 30 - HN HIS 122 20.98 +/- 0.62 0.000% * 0.0625% (0.06 0.02 0.02) = 0.000% HB3 ASP- 78 - HN HIS 122 27.62 +/- 0.79 0.000% * 0.2309% (0.23 0.02 0.02) = 0.000% Distance limit 3.20 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 = 0.317, support = 7.1, residual support = 48.1: HB2 LYS+ 121 - HN HIS 122 3.45 +/- 0.22 75.736% * 71.9840% (0.33 7.32 49.17) = 89.339% kept HB2 LEU 123 - HN HIS 122 4.29 +/- 0.50 24.185% * 26.9001% (0.17 5.31 38.67) = 10.661% kept QD LYS+ 65 - HN HIS 122 14.05 +/- 0.65 0.018% * 0.2007% (0.34 0.02 0.02) = 0.000% QD LYS+ 102 - HN HIS 122 14.81 +/- 1.30 0.014% * 0.1510% (0.26 0.02 0.02) = 0.000% QD LYS+ 38 - HN HIS 122 16.87 +/- 0.73 0.006% * 0.2062% (0.35 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN HIS 122 16.70 +/- 0.89 0.006% * 0.0855% (0.15 0.02 0.02) = 0.000% QB ALA 57 - HN HIS 122 14.57 +/- 0.30 0.014% * 0.0364% (0.06 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN HIS 122 16.13 +/- 0.76 0.008% * 0.0519% (0.09 0.02 0.02) = 0.000% HG3 PRO 93 - HN HIS 122 18.83 +/- 0.40 0.003% * 0.1094% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN HIS 122 16.62 +/- 0.64 0.006% * 0.0321% (0.05 0.02 0.02) = 0.000% HB VAL 83 - HN HIS 122 22.86 +/- 1.26 0.001% * 0.2062% (0.35 0.02 0.02) = 0.000% HB3 MET 92 - HN HIS 122 20.17 +/- 0.67 0.002% * 0.0364% (0.06 0.02 0.02) = 0.000% Distance limit 3.68 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 = 0.338, support = 6.53, residual support = 49.2: HB3 LYS+ 121 - HN HIS 122 3.47 +/- 0.24 90.819% * 68.7752% (0.35 6.52 49.17) = 95.998% kept HD2 LYS+ 121 - HN HIS 122 5.52 +/- 0.71 8.604% * 30.2563% (0.15 6.84 49.17) = 4.001% kept QD LYS+ 66 - HN HIS 122 9.36 +/- 0.80 0.301% * 0.1724% (0.28 0.02 0.02) = 0.001% HG LEU 104 - HN HIS 122 9.54 +/- 0.57 0.219% * 0.2111% (0.35 0.02 0.02) = 0.001% HB3 LYS+ 111 - HN HIS 122 13.84 +/- 0.48 0.024% * 0.1988% (0.33 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN HIS 122 14.34 +/- 0.75 0.021% * 0.0734% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN HIS 122 17.38 +/- 0.85 0.006% * 0.1931% (0.32 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN HIS 122 19.18 +/- 1.63 0.004% * 0.0599% (0.10 0.02 0.02) = 0.000% QG2 THR 26 - HN HIS 122 19.13 +/- 0.47 0.003% * 0.0599% (0.10 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.06 A, kept. Peak 607 (0.86, 7.24, 114.00 ppm): 7 chemical-shift based assignments, quality = 0.307, support = 6.38, residual support = 38.7: QD1 LEU 123 - HN HIS 122 3.19 +/- 0.38 96.209% * 98.5026% (0.31 6.38 38.67) = 99.988% kept QG1 VAL 70 - HN HIS 122 6.36 +/- 0.73 2.273% * 0.3530% (0.35 0.02 0.02) = 0.008% HB3 LEU 63 - HN HIS 122 7.71 +/- 0.80 0.674% * 0.2304% (0.23 0.02 0.02) = 0.002% HB3 LEU 104 - HN HIS 122 7.66 +/- 0.58 0.772% * 0.1874% (0.19 0.02 0.02) = 0.002% QG1 VAL 18 - HN HIS 122 13.10 +/- 1.29 0.029% * 0.3554% (0.35 0.02 0.02) = 0.000% QD1 LEU 71 - HN HIS 122 12.89 +/- 0.78 0.028% * 0.3089% (0.31 0.02 0.02) = 0.000% QG1 VAL 108 - HN HIS 122 14.43 +/- 0.38 0.015% * 0.0624% (0.06 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.01 A, kept. Peak 608 (3.70, 7.51, 116.39 ppm): 7 chemical-shift based assignments, quality = 0.522, support = 2.2, residual support = 6.12: HA THR 118 - HN LYS+ 121 3.22 +/- 0.11 78.182% * 40.4755% (0.49 2.12 8.18) = 71.422% kept HA ILE 119 - HN LYS+ 121 4.01 +/- 0.14 21.799% * 58.0843% (0.61 2.41 0.98) = 28.578% kept HD3 PRO 58 - HN LYS+ 121 14.01 +/- 0.32 0.012% * 0.1751% (0.22 0.02 0.02) = 0.000% HA2 GLY 109 - HN LYS+ 121 15.85 +/- 0.38 0.006% * 0.1944% (0.25 0.02 0.02) = 0.000% HA VAL 75 - HN LYS+ 121 21.61 +/- 0.50 0.001% * 0.3314% (0.42 0.02 0.02) = 0.000% HA ALA 84 - HN LYS+ 121 23.10 +/- 0.68 0.001% * 0.3066% (0.39 0.02 0.02) = 0.000% HB2 TRP 49 - HN LYS+ 121 27.93 +/- 0.67 0.000% * 0.4327% (0.55 0.02 0.02) = 0.000% Distance limit 3.50 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 = 6.8, residual support = 314.6: O HB2 LYS+ 121 - HN LYS+ 121 2.45 +/- 0.53 96.335% * 98.2130% (0.76 6.80 314.59) = 99.994% kept HB2 LEU 123 - HN LYS+ 121 4.91 +/- 0.59 3.643% * 0.1487% (0.39 0.02 2.36) = 0.006% QD LYS+ 65 - HN LYS+ 121 15.21 +/- 0.69 0.003% * 0.2947% (0.77 0.02 0.02) = 0.000% QD LYS+ 102 - HN LYS+ 121 15.60 +/- 1.13 0.003% * 0.2218% (0.58 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LYS+ 121 14.13 +/- 0.84 0.005% * 0.0762% (0.20 0.02 0.02) = 0.000% QD LYS+ 38 - HN LYS+ 121 18.85 +/- 0.72 0.001% * 0.3027% (0.79 0.02 0.02) = 0.000% QB ALA 57 - HN LYS+ 121 14.61 +/- 0.22 0.004% * 0.0535% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN LYS+ 121 14.60 +/- 0.68 0.004% * 0.0471% (0.12 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN LYS+ 121 17.54 +/- 0.80 0.001% * 0.1256% (0.33 0.02 0.02) = 0.000% HG3 PRO 93 - HN LYS+ 121 18.23 +/- 0.36 0.001% * 0.1607% (0.42 0.02 0.02) = 0.000% HB VAL 83 - HN LYS+ 121 23.64 +/- 1.26 0.000% * 0.3027% (0.79 0.02 0.02) = 0.000% HB3 MET 92 - HN LYS+ 121 19.40 +/- 0.71 0.001% * 0.0535% (0.14 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.07 A, kept. Peak 610 (1.50, 7.51, 116.39 ppm): 8 chemical-shift based assignments, quality = 0.406, support = 4.22, residual support = 139.1: QB ALA 120 - HN LYS+ 121 2.93 +/- 0.04 88.088% * 14.4213% (0.22 2.91 2.56) = 56.235% kept HD2 LYS+ 121 - HN LYS+ 121 4.56 +/- 0.82 11.746% * 84.1649% (0.64 5.89 314.59) = 43.764% kept HG LEU 115 - HN LYS+ 121 9.40 +/- 0.54 0.086% * 0.0992% (0.22 0.02 0.02) = 0.000% QD LYS+ 66 - HN LYS+ 121 10.43 +/- 0.68 0.048% * 0.1466% (0.33 0.02 0.02) = 0.000% HB3 LEU 40 - HN LYS+ 121 11.48 +/- 0.59 0.026% * 0.1736% (0.39 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN LYS+ 121 15.64 +/- 0.65 0.004% * 0.3094% (0.70 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN LYS+ 121 18.77 +/- 0.75 0.001% * 0.3558% (0.80 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 121 20.45 +/- 0.38 0.001% * 0.3292% (0.74 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.10 A, kept. Peak 611 (1.15, 7.51, 116.39 ppm): 6 chemical-shift based assignments, quality = 0.774, support = 5.82, residual support = 314.6: HG2 LYS+ 121 - HN LYS+ 121 3.89 +/- 0.15 92.285% * 99.0628% (0.77 5.82 314.59) = 99.991% kept HG13 ILE 119 - HN LYS+ 121 6.06 +/- 0.35 6.696% * 0.0698% (0.16 0.02 0.98) = 0.005% QG2 VAL 107 - HN LYS+ 121 8.37 +/- 0.23 0.963% * 0.3495% (0.79 0.02 0.02) = 0.004% HG13 ILE 103 - HN LYS+ 121 14.00 +/- 0.52 0.045% * 0.2281% (0.52 0.02 0.02) = 0.000% QB ALA 20 - HN LYS+ 121 19.37 +/- 0.54 0.006% * 0.2281% (0.52 0.02 0.02) = 0.000% HB3 LEU 31 - HN LYS+ 121 20.47 +/- 1.11 0.005% * 0.0618% (0.14 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.09 A, kept. Peak 612 (0.85, 7.51, 116.39 ppm): 7 chemical-shift based assignments, quality = 0.719, support = 2.2, residual support = 2.36: QD1 LEU 123 - HN LYS+ 121 4.36 +/- 0.11 86.087% * 96.6288% (0.72 2.21 2.36) = 99.945% kept HB3 LEU 104 - HN LYS+ 121 8.49 +/- 0.30 1.635% * 0.9686% (0.79 0.02 0.02) = 0.019% QG1 VAL 70 - HN LYS+ 121 8.44 +/- 0.74 2.046% * 0.6713% (0.55 0.02 0.02) = 0.017% QD2 LEU 123 - HN LYS+ 121 6.40 +/- 0.14 8.829% * 0.1508% (0.12 0.02 2.36) = 0.016% HB3 LEU 63 - HN LYS+ 121 9.24 +/- 0.80 1.259% * 0.1508% (0.12 0.02 0.02) = 0.002% QD1 LEU 71 - HN LYS+ 121 14.62 +/- 0.67 0.064% * 0.8764% (0.72 0.02 0.02) = 0.001% QG1 VAL 18 - HN LYS+ 121 14.26 +/- 1.12 0.081% * 0.5533% (0.45 0.02 0.02) = 0.001% Distance limit 4.00 A violated in 0 structures by 0.37 A, kept. Peak 613 (2.04, 7.43, 118.69 ppm): 11 chemical-shift based assignments, quality = 0.905, support = 5.11, residual support = 49.0: HB ILE 119 - HN ALA 120 2.57 +/- 0.11 99.971% * 97.5119% (0.90 5.11 49.02) = 100.000% kept HB3 PRO 68 - HN ALA 120 14.41 +/- 2.60 0.007% * 0.2363% (0.56 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ALA 120 11.43 +/- 0.46 0.014% * 0.1203% (0.28 0.02 0.02) = 0.000% HB VAL 108 - HN ALA 120 14.87 +/- 0.43 0.003% * 0.3255% (0.77 0.02 0.02) = 0.000% HB2 PRO 93 - HN ALA 120 16.51 +/- 0.35 0.001% * 0.1747% (0.41 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ALA 120 19.10 +/- 0.92 0.001% * 0.2978% (0.71 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ALA 120 20.23 +/- 0.79 0.000% * 0.3888% (0.92 0.02 0.02) = 0.000% HB2 GLN 30 - HN ALA 120 21.02 +/- 0.53 0.000% * 0.3819% (0.90 0.02 0.02) = 0.000% HG3 GLN 30 - HN ALA 120 23.03 +/- 0.89 0.000% * 0.3686% (0.87 0.02 0.02) = 0.000% QB GLU- 15 - HN ALA 120 19.01 +/- 1.06 0.001% * 0.0972% (0.23 0.02 0.02) = 0.000% HB2 GLN 17 - HN ALA 120 18.89 +/- 0.71 0.001% * 0.0972% (0.23 0.02 0.02) = 0.000% Distance limit 3.13 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 = 3.49, residual support = 12.2: O QB ALA 120 - HN ALA 120 2.03 +/- 0.06 99.818% * 95.4434% (0.49 3.49 12.22) = 99.999% kept HD2 LYS+ 121 - HN ALA 120 6.87 +/- 1.10 0.119% * 0.5467% (0.49 0.02 2.56) = 0.001% HG LEU 115 - HN ALA 120 7.74 +/- 0.56 0.038% * 0.5467% (0.49 0.02 0.02) = 0.000% QD LYS+ 66 - HN ALA 120 9.07 +/- 0.71 0.015% * 0.2056% (0.18 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 120 11.67 +/- 3.24 0.008% * 0.1603% (0.14 0.02 0.02) = 0.000% HB3 LEU 40 - HN ALA 120 12.88 +/- 0.56 0.002% * 0.7941% (0.71 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN ALA 120 14.24 +/- 0.79 0.001% * 0.6302% (0.56 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN ALA 120 18.19 +/- 0.72 0.000% * 0.9592% (0.85 0.02 0.02) = 0.000% QG2 THR 26 - HN ALA 120 20.59 +/- 0.44 0.000% * 0.7138% (0.63 0.02 0.02) = 0.000% Distance limit 2.75 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 = 49.0: QG2 ILE 119 - HN ALA 120 3.21 +/- 0.27 98.926% * 96.6896% (0.49 5.76 49.02) = 99.994% kept QD1 LEU 67 - HN ALA 120 8.86 +/- 2.90 0.884% * 0.5111% (0.74 0.02 0.02) = 0.005% QD2 LEU 40 - HN ALA 120 10.04 +/- 0.53 0.125% * 0.4878% (0.71 0.02 0.02) = 0.001% QG2 ILE 103 - HN ALA 120 12.22 +/- 0.35 0.036% * 0.5725% (0.83 0.02 0.02) = 0.000% QD1 ILE 103 - HN ALA 120 14.38 +/- 0.77 0.015% * 0.4635% (0.67 0.02 0.02) = 0.000% QD2 LEU 71 - HN ALA 120 15.31 +/- 0.63 0.010% * 0.5332% (0.77 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN ALA 120 18.60 +/- 1.37 0.003% * 0.6160% (0.89 0.02 0.02) = 0.000% HB VAL 75 - HN ALA 120 19.86 +/- 0.92 0.002% * 0.1263% (0.18 0.02 0.02) = 0.000% Distance limit 3.58 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 = 3.14, residual support = 16.9: O QB SER 117 - HN SER 117 2.20 +/- 0.09 99.899% * 84.8859% (0.25 3.14 16.93) = 99.998% kept HA ALA 120 - HN SER 117 7.59 +/- 0.21 0.062% * 2.0491% (0.95 0.02 6.37) = 0.001% HA LYS+ 121 - HN SER 117 8.31 +/- 0.51 0.037% * 1.2264% (0.57 0.02 0.02) = 0.001% HB THR 94 - HN SER 117 14.76 +/- 0.34 0.001% * 1.4013% (0.65 0.02 0.02) = 0.000% HA LYS+ 65 - HN SER 117 17.36 +/- 0.42 0.000% * 1.9996% (0.92 0.02 0.02) = 0.000% HD2 PRO 52 - HN SER 117 17.46 +/- 0.68 0.000% * 0.7389% (0.34 0.02 0.02) = 0.000% HA2 GLY 51 - HN SER 117 19.57 +/- 0.61 0.000% * 1.0544% (0.49 0.02 0.02) = 0.000% HA2 GLY 16 - HN SER 117 22.41 +/- 0.66 0.000% * 2.0905% (0.97 0.02 0.02) = 0.000% QB SER 48 - HN SER 117 22.66 +/- 0.55 0.000% * 1.6554% (0.76 0.02 0.02) = 0.000% QB SER 85 - HN SER 117 24.67 +/- 0.52 0.000% * 2.0905% (0.97 0.02 0.02) = 0.000% HA ALA 88 - HN SER 117 24.16 +/- 0.46 0.000% * 0.3794% (0.18 0.02 0.02) = 0.000% HA GLN 32 - HN SER 117 26.96 +/- 0.90 0.000% * 0.4287% (0.20 0.02 0.02) = 0.000% Distance limit 3.10 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 = 0.401, support = 5.45, residual support = 27.7: HG3 GLN 116 - HN SER 117 4.38 +/- 1.26 50.266% * 69.0261% (0.49 5.34 27.73) = 70.151% kept HG2 GLN 116 - HN SER 117 4.31 +/- 0.99 49.176% * 30.0202% (0.20 5.71 27.73) = 29.848% kept HB3 PHE 95 - HN SER 117 10.03 +/- 0.20 0.549% * 0.1324% (0.25 0.02 0.02) = 0.001% HB3 TRP 87 - HN SER 117 19.85 +/- 0.56 0.009% * 0.3007% (0.57 0.02 0.02) = 0.000% HG2 GLU- 25 - HN SER 117 32.12 +/- 0.54 0.001% * 0.5206% (0.98 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.34 A, kept. Peak 618 (2.36, 8.66, 115.11 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 4.84, residual support = 27.7: HB2 GLN 116 - HN SER 117 3.17 +/- 0.25 99.898% * 98.7607% (0.97 4.84 27.73) = 100.000% kept HB3 PHE 97 - HN SER 117 11.60 +/- 0.38 0.047% * 0.4227% (1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HN SER 117 11.42 +/- 0.95 0.054% * 0.3070% (0.73 0.02 0.02) = 0.000% HB2 GLU- 100 - HN SER 117 22.11 +/- 0.61 0.001% * 0.3791% (0.90 0.02 0.02) = 0.000% QG GLU- 79 - HN SER 117 24.63 +/- 0.92 0.001% * 0.1305% (0.31 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.10 A, kept. Peak 620 (2.53, 8.17, 116.99 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 7.31, residual support = 122.7: HG2 GLN 116 - HN GLN 116 3.63 +/- 0.28 99.533% * 99.4277% (0.73 7.31 122.71) = 99.999% kept HB3 PHE 95 - HN GLN 116 9.03 +/- 0.26 0.467% * 0.3001% (0.80 0.02 0.02) = 0.001% HG2 GLU- 25 - HN GLN 116 31.01 +/- 0.55 0.000% * 0.2721% (0.73 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.15 A, kept. Peak 621 (2.37, 8.17, 116.99 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 7.63, residual support = 122.7: O HB2 GLN 116 - HN GLN 116 2.07 +/- 0.06 99.980% * 99.1545% (0.98 7.63 122.71) = 100.000% kept HB2 PRO 58 - HN GLN 116 9.15 +/- 0.97 0.017% * 0.1189% (0.45 0.02 0.02) = 0.000% HB3 PHE 97 - HN GLN 116 12.12 +/- 0.50 0.003% * 0.2378% (0.90 0.02 0.02) = 0.000% HB2 GLU- 100 - HN GLN 116 23.00 +/- 0.66 0.000% * 0.2651% (1.00 0.02 0.02) = 0.000% QG GLU- 79 - HN GLN 116 22.87 +/- 0.98 0.000% * 0.1501% (0.57 0.02 0.02) = 0.000% QG GLN 32 - HN GLN 116 25.49 +/- 0.78 0.000% * 0.0737% (0.28 0.02 0.02) = 0.000% Distance limit 2.91 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 = 0.795, support = 7.44, residual support = 97.8: HB2 LEU 115 - HN GLN 116 3.39 +/- 0.20 87.221% * 67.1667% (0.80 7.60 102.73) = 95.220% kept QB GLU- 114 - HN GLN 116 5.06 +/- 0.32 9.196% * 31.9651% (0.69 4.22 0.34) = 4.778% kept HB2 LYS+ 111 - HN GLN 116 6.00 +/- 0.43 3.339% * 0.0340% (0.15 0.02 0.02) = 0.002% HG3 PRO 58 - HN GLN 116 9.46 +/- 0.54 0.208% * 0.1843% (0.84 0.02 0.02) = 0.001% HG2 PRO 68 - HN GLN 116 17.36 +/- 2.48 0.009% * 0.1843% (0.84 0.02 0.02) = 0.000% HB2 LEU 67 - HN GLN 116 15.32 +/- 1.49 0.013% * 0.0907% (0.41 0.02 0.02) = 0.000% HB VAL 18 - HN GLN 116 16.16 +/- 0.99 0.009% * 0.0437% (0.20 0.02 0.02) = 0.000% HB ILE 19 - HN GLN 116 20.32 +/- 0.71 0.002% * 0.1686% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HN GLN 116 19.75 +/- 0.70 0.002% * 0.0437% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN GLN 116 21.46 +/- 0.88 0.001% * 0.0437% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLN 116 30.19 +/- 0.62 0.000% * 0.0753% (0.34 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.13 A, kept. Peak 623 (1.46, 8.17, 116.99 ppm): 10 chemical-shift based assignments, quality = 0.774, support = 8.45, residual support = 102.7: HG LEU 115 - HN GLN 116 2.64 +/- 0.99 83.336% * 43.5482% (0.73 8.54 102.73) = 81.054% kept HB3 LEU 115 - HN GLN 116 4.04 +/- 0.13 15.216% * 55.7432% (0.98 8.10 102.73) = 18.943% kept QB ALA 120 - HN GLN 116 6.47 +/- 0.34 1.361% * 0.1020% (0.73 0.02 0.44) = 0.003% QG LYS+ 66 - HN GLN 116 10.70 +/- 0.47 0.057% * 0.0527% (0.38 0.02 0.02) = 0.000% HG LEU 67 - HN GLN 116 15.59 +/- 2.66 0.011% * 0.1405% (1.00 0.02 0.02) = 0.000% HG LEU 40 - HN GLN 116 15.38 +/- 0.45 0.006% * 0.1377% (0.98 0.02 0.02) = 0.000% HB3 LEU 40 - HN GLN 116 16.70 +/- 0.48 0.004% * 0.0684% (0.49 0.02 0.02) = 0.000% HB3 LEU 67 - HN GLN 116 16.03 +/- 1.72 0.006% * 0.0313% (0.22 0.02 0.02) = 0.000% HG LEU 73 - HN GLN 116 18.55 +/- 0.67 0.002% * 0.0795% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN GLN 116 21.92 +/- 1.53 0.001% * 0.0965% (0.69 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.01 A, kept. Peak 624 (0.45, 8.17, 116.99 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 7.6, residual support = 102.7: QD1 LEU 115 - HN GLN 116 3.22 +/- 0.90 99.984% * 99.6302% (0.49 7.61 102.73) = 100.000% kept QG1 VAL 75 - HN GLN 116 15.96 +/- 1.07 0.016% * 0.3698% (0.69 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 625 (0.58, 8.17, 116.99 ppm): 9 chemical-shift based assignments, quality = 0.566, support = 9.99, residual support = 102.7: QD2 LEU 115 - HN GLN 116 2.52 +/- 0.38 99.408% * 98.5886% (0.57 9.99 102.73) = 99.998% kept QD1 LEU 63 - HN GLN 116 6.80 +/- 0.34 0.349% * 0.3125% (0.90 0.02 0.02) = 0.001% QD2 LEU 63 - HN GLN 116 7.35 +/- 0.53 0.230% * 0.2911% (0.84 0.02 0.02) = 0.001% QD1 LEU 104 - HN GLN 116 13.33 +/- 0.36 0.006% * 0.1076% (0.31 0.02 0.02) = 0.000% QD1 LEU 73 - HN GLN 116 16.78 +/- 0.58 0.001% * 0.3125% (0.90 0.02 0.02) = 0.000% QG2 VAL 41 - HN GLN 116 16.02 +/- 0.58 0.002% * 0.0969% (0.28 0.02 0.02) = 0.000% QD2 LEU 98 - HN GLN 116 15.36 +/- 0.35 0.002% * 0.0538% (0.15 0.02 0.02) = 0.000% QD2 LEU 80 - HN GLN 116 20.07 +/- 0.71 0.001% * 0.1833% (0.53 0.02 0.02) = 0.000% QD1 LEU 80 - HN GLN 116 19.79 +/- 1.40 0.001% * 0.0538% (0.15 0.02 0.02) = 0.000% Distance limit 4.05 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 = 0.717, support = 1.44, residual support = 13.8: QD1 ILE 119 - HN GLN 116 4.68 +/- 0.27 75.636% * 89.2836% (0.73 1.47 14.21) = 97.473% kept HG3 LYS+ 112 - HN GLN 116 5.89 +/- 0.72 23.332% * 7.4295% (0.38 0.24 0.02) = 2.502% kept QG2 VAL 108 - HN GLN 116 9.81 +/- 0.35 0.928% * 1.6726% (1.00 0.02 0.02) = 0.022% HB2 LEU 104 - HN GLN 116 14.06 +/- 0.32 0.104% * 1.6142% (0.97 0.02 0.02) = 0.002% Distance limit 4.64 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 3.40 +/- 0.24 99.936% * 94.6610% (0.90 0.75 2.24) = 99.998% kept HB2 HIS 122 - HN LEU 115 12.98 +/- 0.46 0.036% * 2.8147% (1.00 0.02 0.02) = 0.001% HB THR 46 - HN LEU 115 13.81 +/- 0.95 0.027% * 2.5243% (0.90 0.02 0.02) = 0.001% Distance limit 4.12 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 = 102.7: HB2 GLN 116 - HN LEU 115 4.65 +/- 0.12 98.273% * 95.8152% (0.22 5.24 102.73) = 99.982% kept HB2 PRO 58 - HN LEU 115 10.55 +/- 1.00 0.841% * 1.3163% (0.80 0.02 0.02) = 0.012% HG2 PRO 52 - HN LEU 115 11.79 +/- 0.87 0.421% * 0.7370% (0.45 0.02 0.02) = 0.003% HB3 PHE 97 - HN LEU 115 11.57 +/- 0.59 0.448% * 0.5607% (0.34 0.02 0.02) = 0.003% HB2 GLU- 79 - HN LEU 115 22.66 +/- 0.84 0.008% * 0.2536% (0.15 0.02 0.02) = 0.000% HB2 GLU- 100 - HN LEU 115 22.66 +/- 0.67 0.008% * 0.2536% (0.15 0.02 0.02) = 0.000% HG3 GLU- 25 - HN LEU 115 30.89 +/- 0.55 0.001% * 1.0634% (0.65 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 7 structures by 0.55 A, kept. Peak 629 (1.99, 8.40, 122.87 ppm): 11 chemical-shift based assignments, quality = 0.79, support = 7.13, residual support = 209.8: O HB2 LEU 115 - HN LEU 115 2.12 +/- 0.33 81.824% * 63.7372% (0.80 7.39 230.54) = 90.370% kept QB GLU- 114 - HN LEU 115 2.99 +/- 0.43 15.690% * 35.4145% (0.69 4.78 15.61) = 9.628% kept HB2 LYS+ 111 - HN LEU 115 3.82 +/- 0.33 2.479% * 0.0333% (0.15 0.02 0.02) = 0.001% HG3 PRO 58 - HN LEU 115 10.45 +/- 0.62 0.006% * 0.1801% (0.84 0.02 0.02) = 0.000% HG2 PRO 68 - HN LEU 115 18.94 +/- 2.49 0.000% * 0.1801% (0.84 0.02 0.02) = 0.000% HB2 LEU 67 - HN LEU 115 16.48 +/- 1.51 0.000% * 0.0886% (0.41 0.02 0.02) = 0.000% HB ILE 19 - HN LEU 115 20.26 +/- 0.61 0.000% * 0.1647% (0.76 0.02 0.02) = 0.000% HB VAL 18 - HN LEU 115 16.61 +/- 0.96 0.000% * 0.0427% (0.20 0.02 0.02) = 0.000% HB2 GLN 17 - HN LEU 115 20.53 +/- 0.64 0.000% * 0.0427% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN LEU 115 22.23 +/- 0.86 0.000% * 0.0427% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LEU 115 29.12 +/- 0.58 0.000% * 0.0735% (0.34 0.02 0.02) = 0.000% Distance limit 2.77 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 = 0.879, support = 7.5, residual support = 230.5: O HB3 LEU 115 - HN LEU 115 3.28 +/- 0.20 53.010% * 56.7757% (0.98 7.47 230.54) = 60.281% kept HG LEU 115 - HN LEU 115 3.44 +/- 0.67 46.724% * 42.4419% (0.73 7.54 230.54) = 39.718% kept QB ALA 120 - HN LEU 115 8.19 +/- 0.25 0.230% * 0.1126% (0.73 0.02 0.02) = 0.001% QG LYS+ 66 - HN LEU 115 12.53 +/- 0.49 0.019% * 0.0582% (0.38 0.02 0.02) = 0.000% HG LEU 40 - HN LEU 115 15.46 +/- 0.49 0.005% * 0.1520% (0.98 0.02 0.02) = 0.000% HG LEU 67 - HN LEU 115 16.88 +/- 2.53 0.004% * 0.1551% (1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HN LEU 115 16.98 +/- 0.55 0.003% * 0.0755% (0.49 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 115 18.12 +/- 0.61 0.002% * 0.0878% (0.57 0.02 0.02) = 0.000% HB3 LEU 67 - HN LEU 115 17.24 +/- 1.82 0.003% * 0.0345% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 115 21.11 +/- 1.52 0.001% * 0.1065% (0.69 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.04 A, kept. Peak 631 (1.14, 8.40, 122.87 ppm): 7 chemical-shift based assignments, quality = 0.526, support = 1.87, residual support = 5.47: QG2 VAL 107 - HN LEU 115 2.93 +/- 0.19 97.898% * 93.3796% (0.53 1.87 5.47) = 99.986% kept HG13 ILE 119 - HN LEU 115 7.25 +/- 0.55 0.509% * 1.3800% (0.73 0.02 8.09) = 0.008% HD3 LYS+ 112 - HN LEU 115 6.36 +/- 0.75 1.528% * 0.2932% (0.15 0.02 2.24) = 0.005% HG2 LYS+ 121 - HN LEU 115 10.85 +/- 0.93 0.057% * 1.4523% (0.76 0.02 0.02) = 0.001% QB ALA 20 - HN LEU 115 17.88 +/- 0.61 0.002% * 1.8962% (1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HN LEU 115 14.94 +/- 0.63 0.006% * 0.2932% (0.15 0.02 0.02) = 0.000% HB3 LEU 31 - HN LEU 115 22.23 +/- 1.22 0.001% * 1.3054% (0.69 0.02 0.02) = 0.000% Distance limit 3.69 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 = 9.07, residual support = 230.5: QD2 LEU 115 - HN LEU 115 3.83 +/- 0.42 97.287% * 98.8246% (0.65 9.07 230.54) = 99.997% kept QD1 LEU 63 - HN LEU 115 7.24 +/- 0.36 2.523% * 0.1040% (0.31 0.02 0.02) = 0.003% QD1 LEU 104 - HN LEU 115 13.30 +/- 0.50 0.063% * 0.3022% (0.90 0.02 0.02) = 0.000% QG2 ILE 89 - HN LEU 115 12.55 +/- 0.52 0.090% * 0.1149% (0.34 0.02 0.02) = 0.000% QG1 VAL 83 - HN LEU 115 18.03 +/- 0.54 0.010% * 0.3188% (0.95 0.02 0.02) = 0.000% QD1 LEU 73 - HN LEU 115 16.23 +/- 0.66 0.019% * 0.1040% (0.31 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 115 18.86 +/- 0.69 0.008% * 0.2315% (0.69 0.02 0.02) = 0.000% Distance limit 4.24 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 = 7.4, residual support = 230.5: QD1 LEU 115 - HN LEU 115 3.41 +/- 0.59 99.976% * 99.6817% (0.80 7.40 230.54) = 100.000% kept QG1 VAL 75 - HN LEU 115 14.69 +/- 0.92 0.024% * 0.3183% (0.95 0.02 0.02) = 0.000% Distance limit 4.32 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 = 0.577, support = 6.78, residual support = 135.8: O HB ILE 103 - HN ILE 103 2.10 +/- 0.03 87.239% * 38.5728% (0.53 6.75 135.78) = 81.525% kept HG12 ILE 103 - HN ILE 103 2.94 +/- 0.24 12.675% * 60.1635% (0.80 6.92 135.78) = 18.475% kept HB VAL 41 - HN ILE 103 8.02 +/- 1.07 0.034% * 0.1405% (0.65 0.02 0.02) = 0.000% QB LYS+ 106 - HN ILE 103 7.76 +/- 0.41 0.036% * 0.0430% (0.20 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ILE 103 9.03 +/- 0.18 0.014% * 0.0974% (0.45 0.02 4.46) = 0.000% QB LYS+ 33 - HN ILE 103 15.25 +/- 0.61 0.001% * 0.0741% (0.34 0.02 0.02) = 0.000% HG LEU 123 - HN ILE 103 19.20 +/- 0.67 0.000% * 0.2129% (0.98 0.02 0.02) = 0.000% QB LYS+ 66 - HN ILE 103 18.02 +/- 0.40 0.000% * 0.0974% (0.45 0.02 0.02) = 0.000% HG3 PRO 68 - HN ILE 103 20.33 +/- 2.31 0.000% * 0.1230% (0.57 0.02 0.02) = 0.000% HB3 PRO 52 - HN ILE 103 23.65 +/- 1.38 0.000% * 0.2129% (0.98 0.02 0.02) = 0.000% HG2 PRO 93 - HN ILE 103 20.60 +/- 0.45 0.000% * 0.0484% (0.22 0.02 0.02) = 0.000% QB LYS+ 81 - HN ILE 103 20.99 +/- 0.74 0.000% * 0.0484% (0.22 0.02 0.02) = 0.000% HB3 GLN 90 - HN ILE 103 22.23 +/- 0.85 0.000% * 0.0604% (0.28 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ILE 103 27.88 +/- 0.87 0.000% * 0.1057% (0.49 0.02 0.02) = 0.000% Distance limit 2.76 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 = 6.12, residual support = 135.8: HG13 ILE 103 - HN ILE 103 3.94 +/- 0.26 99.634% * 98.5188% (0.65 6.12 135.78) = 99.999% kept QG2 VAL 107 - HN ILE 103 12.98 +/- 0.26 0.084% * 0.4933% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN ILE 103 13.66 +/- 0.80 0.066% * 0.4803% (0.97 0.02 0.02) = 0.000% HB3 LEU 31 - HN ILE 103 11.57 +/- 0.96 0.190% * 0.0872% (0.18 0.02 0.02) = 0.000% QB ALA 20 - HN ILE 103 19.65 +/- 0.40 0.007% * 0.3220% (0.65 0.02 0.02) = 0.000% HG13 ILE 119 - HN ILE 103 16.51 +/- 0.61 0.020% * 0.0985% (0.20 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.20 A, kept. Peak 636 (0.98, 8.62, 122.05 ppm): 8 chemical-shift based assignments, quality = 0.853, support = 6.1, residual support = 135.8: QG2 ILE 103 - HN ILE 103 3.53 +/- 0.05 52.609% * 70.2762% (1.00 6.25 135.78) = 73.416% kept QD1 ILE 103 - HN ILE 103 3.60 +/- 0.40 46.504% * 28.7831% (0.45 5.71 135.78) = 26.580% kept QD2 LEU 40 - HN ILE 103 7.06 +/- 0.27 0.840% * 0.2172% (0.97 0.02 0.02) = 0.004% QD1 LEU 67 - HN ILE 103 14.35 +/- 1.92 0.017% * 0.2206% (0.98 0.02 0.02) = 0.000% QD2 LEU 71 - HN ILE 103 13.77 +/- 0.63 0.016% * 0.1274% (0.57 0.02 0.02) = 0.000% QG2 ILE 119 - HN ILE 103 15.15 +/- 0.38 0.009% * 0.0626% (0.28 0.02 0.02) = 0.000% HB VAL 75 - HN ILE 103 16.64 +/- 0.83 0.005% * 0.0925% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN ILE 103 20.99 +/- 0.77 0.001% * 0.2206% (0.98 0.02 0.02) = 0.000% Distance limit 3.58 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 = 7.41, residual support = 215.4: HG LEU 104 - HN LEU 104 2.92 +/- 0.29 98.660% * 97.6116% (0.45 7.41 215.37) = 99.995% kept HG2 LYS+ 106 - HN LEU 104 6.50 +/- 0.66 1.152% * 0.4038% (0.69 0.02 0.02) = 0.005% HB3 LYS+ 121 - HN LEU 104 8.64 +/- 0.73 0.176% * 0.2635% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN LEU 104 16.22 +/- 1.46 0.005% * 0.5826% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN LEU 104 15.44 +/- 0.45 0.005% * 0.3328% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN LEU 104 17.85 +/- 0.87 0.002% * 0.3565% (0.61 0.02 0.02) = 0.000% QG LYS+ 81 - HN LEU 104 21.42 +/- 0.70 0.001% * 0.4492% (0.76 0.02 0.02) = 0.000% Distance limit 3.51 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 = 0.246, support = 7.16, residual support = 179.7: O HB2 LEU 104 - HN LEU 104 2.38 +/- 0.09 81.457% * 42.6805% (0.22 7.38 215.37) = 79.941% kept QG2 ILE 103 - HN LEU 104 3.17 +/- 0.17 15.582% * 55.9360% (0.34 6.31 37.61) = 20.041% kept QD2 LEU 40 - HN LEU 104 4.22 +/- 0.33 2.937% * 0.2529% (0.49 0.02 0.02) = 0.017% QD1 LEU 67 - HN LEU 104 11.18 +/- 2.20 0.014% * 0.2330% (0.45 0.02 0.02) = 0.000% QD1 ILE 119 - HN LEU 104 11.58 +/- 1.06 0.008% * 0.2529% (0.49 0.02 0.02) = 0.000% HB VAL 75 - HN LEU 104 15.57 +/- 0.81 0.001% * 0.5151% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN LEU 104 18.68 +/- 0.90 0.000% * 0.1296% (0.25 0.02 0.02) = 0.000% Distance limit 3.32 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 = 0.784, support = 7.26, residual support = 185.1: QD2 LEU 104 - HN LEU 104 2.81 +/- 0.37 76.252% * 64.4592% (0.80 7.67 215.37) = 85.437% kept QD1 LEU 98 - HN LEU 104 3.52 +/- 0.44 23.738% * 35.2933% (0.69 4.89 7.77) = 14.563% kept QD1 ILE 19 - HN LEU 104 16.40 +/- 0.61 0.003% * 0.1359% (0.65 0.02 0.02) = 0.000% QG2 VAL 18 - HN LEU 104 14.87 +/- 0.62 0.004% * 0.0468% (0.22 0.02 0.02) = 0.000% QG2 THR 46 - HN LEU 104 16.61 +/- 0.56 0.002% * 0.0648% (0.31 0.02 0.02) = 0.000% Distance limit 3.94 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 = 7.74, residual support = 61.2: HB2 PHE 97 - HN ASP- 105 2.38 +/- 0.20 99.276% * 98.8602% (0.69 7.74 61.21) = 99.999% kept QE LYS+ 106 - HN ASP- 105 6.38 +/- 0.78 0.540% * 0.0927% (0.25 0.02 19.49) = 0.001% QE LYS+ 99 - HN ASP- 105 7.66 +/- 0.77 0.115% * 0.3334% (0.90 0.02 0.02) = 0.000% QE LYS+ 102 - HN ASP- 105 8.69 +/- 0.78 0.063% * 0.1529% (0.41 0.02 0.02) = 0.000% QE LYS+ 38 - HN ASP- 105 16.04 +/- 0.51 0.001% * 0.2405% (0.65 0.02 0.02) = 0.000% HB3 TRP 27 - HN ASP- 105 16.98 +/- 0.60 0.001% * 0.2700% (0.73 0.02 0.02) = 0.000% HB3 PHE 60 - HN ASP- 105 13.33 +/- 0.79 0.004% * 0.0503% (0.14 0.02 0.02) = 0.000% Distance limit 3.40 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 = 5.53, residual support = 61.2: HB3 PHE 97 - HN ASP- 105 2.57 +/- 0.48 99.958% * 98.6986% (0.90 5.53 61.21) = 100.000% kept HB2 GLU- 100 - HN ASP- 105 11.13 +/- 0.67 0.033% * 0.3977% (1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HN ASP- 105 14.48 +/- 0.19 0.005% * 0.3898% (0.98 0.02 0.02) = 0.000% QG GLN 32 - HN ASP- 105 17.02 +/- 0.86 0.002% * 0.1106% (0.28 0.02 0.02) = 0.000% HB2 PRO 58 - HN ASP- 105 18.03 +/- 0.84 0.001% * 0.1783% (0.45 0.02 0.02) = 0.000% QG GLU- 79 - HN ASP- 105 21.35 +/- 0.76 0.001% * 0.2251% (0.57 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.01 A, kept. Peak 642 (2.24, 7.80, 116.22 ppm): 11 chemical-shift based assignments, quality = 0.801, support = 4.46, residual support = 39.6: O HB2 ASP- 105 - HN ASP- 105 3.79 +/- 0.08 99.552% * 97.3321% (0.80 4.46 39.64) = 99.999% kept HG12 ILE 119 - HN ASP- 105 10.84 +/- 0.71 0.200% * 0.3744% (0.69 0.02 0.02) = 0.001% HG2 GLU- 100 - HN ASP- 105 12.41 +/- 0.78 0.090% * 0.2653% (0.49 0.02 0.02) = 0.000% HB2 ASP- 44 - HN ASP- 105 12.59 +/- 0.41 0.076% * 0.1079% (0.20 0.02 0.02) = 0.000% HB3 PHE 72 - HN ASP- 105 13.71 +/- 0.80 0.048% * 0.1515% (0.28 0.02 0.02) = 0.000% HG3 MET 92 - HN ASP- 105 18.52 +/- 0.88 0.008% * 0.5450% (1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HN ASP- 105 20.93 +/- 0.58 0.004% * 0.5342% (0.98 0.02 0.02) = 0.000% QG GLN 90 - HN ASP- 105 18.82 +/- 1.06 0.007% * 0.1859% (0.34 0.02 0.02) = 0.000% HB3 ASP- 76 - HN ASP- 105 21.46 +/- 0.60 0.003% * 0.3086% (0.57 0.02 0.02) = 0.000% QG GLU- 15 - HN ASP- 105 18.55 +/- 1.72 0.009% * 0.0738% (0.14 0.02 0.02) = 0.000% QG GLU- 14 - HN ASP- 105 22.15 +/- 1.59 0.003% * 0.1213% (0.22 0.02 0.02) = 0.000% Distance limit 4.23 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 = 0.773, support = 4.35, residual support = 38.8: O HB3 ASP- 105 - HN ASP- 105 2.80 +/- 0.10 95.452% * 41.5113% (0.76 4.34 39.64) = 95.798% kept QB LYS+ 106 - HN ASP- 105 5.01 +/- 0.17 3.066% * 56.6040% (0.98 4.62 19.49) = 4.196% kept HB ILE 103 - HN ASP- 105 5.74 +/- 0.31 1.459% * 0.1719% (0.69 0.02 4.46) = 0.006% HB3 LYS+ 38 - HN ASP- 105 14.33 +/- 0.38 0.005% * 0.1817% (0.73 0.02 0.02) = 0.000% HG3 PRO 68 - HN ASP- 105 16.42 +/- 2.71 0.004% * 0.1618% (0.65 0.02 0.02) = 0.000% QB LYS+ 33 - HN ASP- 105 15.66 +/- 0.50 0.003% * 0.2170% (0.87 0.02 0.02) = 0.000% HB ILE 56 - HN ASP- 105 16.28 +/- 0.35 0.003% * 0.2170% (0.87 0.02 0.02) = 0.000% HB3 GLN 30 - HN ASP- 105 16.18 +/- 0.57 0.003% * 0.1316% (0.53 0.02 0.02) = 0.000% HB2 MET 92 - HN ASP- 105 16.75 +/- 0.63 0.002% * 0.0939% (0.38 0.02 0.02) = 0.000% QB LYS+ 81 - HN ASP- 105 21.21 +/- 0.61 0.001% * 0.2414% (0.97 0.02 0.02) = 0.000% HB3 GLN 90 - HN ASP- 105 21.35 +/- 0.62 0.001% * 0.2310% (0.92 0.02 0.02) = 0.000% HB3 PRO 58 - HN ASP- 105 18.65 +/- 0.52 0.001% * 0.0557% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ASP- 105 23.26 +/- 0.80 0.000% * 0.1817% (0.73 0.02 0.02) = 0.000% Distance limit 3.61 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 = 0.519, support = 5.59, residual support = 30.4: HG LEU 104 - HN ASP- 105 4.51 +/- 0.19 65.041% * 50.6081% (0.45 6.30 34.99) = 70.240% kept HG2 LYS+ 106 - HN ASP- 105 5.26 +/- 0.54 28.925% * 48.1823% (0.69 3.92 19.49) = 29.739% kept HB3 LYS+ 121 - HN ASP- 105 6.95 +/- 0.68 5.869% * 0.1606% (0.45 0.02 0.02) = 0.020% HB3 LYS+ 111 - HN ASP- 105 13.16 +/- 0.52 0.109% * 0.2028% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN ASP- 105 17.32 +/- 1.49 0.024% * 0.3551% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN ASP- 105 16.82 +/- 0.89 0.026% * 0.2173% (0.61 0.02 0.02) = 0.000% QG LYS+ 81 - HN ASP- 105 21.08 +/- 0.68 0.006% * 0.2738% (0.76 0.02 0.02) = 0.000% Distance limit 4.32 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 = 0.25, support = 5.44, residual support = 28.0: HB2 LEU 104 - HN ASP- 105 2.63 +/- 0.18 68.967% * 57.2413% (0.22 6.21 34.99) = 77.000% kept QG2 ILE 103 - HN ASP- 105 3.12 +/- 0.33 29.058% * 40.5528% (0.34 2.87 4.46) = 22.984% kept QD2 LEU 40 - HN ASP- 105 4.86 +/- 0.37 1.908% * 0.4033% (0.49 0.02 0.02) = 0.015% QD1 ILE 119 - HN ASP- 105 10.04 +/- 1.00 0.032% * 0.4033% (0.49 0.02 0.02) = 0.000% QD1 LEU 67 - HN ASP- 105 10.75 +/- 2.45 0.032% * 0.3715% (0.45 0.02 0.02) = 0.000% HB VAL 75 - HN ASP- 105 15.16 +/- 0.76 0.002% * 0.8212% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN ASP- 105 17.84 +/- 0.91 0.001% * 0.2066% (0.25 0.02 0.02) = 0.000% Distance limit 3.08 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 = 19.5: HB2 ASP- 105 - HN LYS+ 106 2.42 +/- 0.05 99.910% * 97.7026% (0.98 3.62 19.49) = 100.000% kept HB2 MET 96 - HN LYS+ 106 8.38 +/- 0.24 0.060% * 0.1700% (0.31 0.02 2.21) = 0.000% HG12 ILE 119 - HN LYS+ 106 9.62 +/- 0.57 0.027% * 0.2264% (0.41 0.02 0.02) = 0.000% HG3 MET 92 - HN LYS+ 106 15.43 +/- 0.89 0.002% * 0.4940% (0.90 0.02 0.02) = 0.000% HG2 GLU- 100 - HN LYS+ 106 16.76 +/- 0.79 0.001% * 0.4209% (0.76 0.02 0.02) = 0.000% HB3 ASP- 76 - HN LYS+ 106 20.89 +/- 0.61 0.000% * 0.4601% (0.84 0.02 0.02) = 0.000% QG GLN 90 - HN LYS+ 106 17.19 +/- 1.11 0.001% * 0.0850% (0.15 0.02 0.02) = 0.000% HB2 GLU- 29 - HN LYS+ 106 23.45 +/- 0.65 0.000% * 0.4410% (0.80 0.02 0.02) = 0.000% Distance limit 3.38 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 = 5.13, residual support = 115.8: O QB LYS+ 106 - HN LYS+ 106 3.16 +/- 0.26 73.168% * 64.5531% (0.98 5.41 133.97) = 84.156% kept HB3 ASP- 105 - HN LYS+ 106 3.77 +/- 0.08 26.454% * 33.6131% (0.76 3.61 19.49) = 15.843% kept HB ILE 103 - HN LYS+ 106 7.89 +/- 0.37 0.340% * 0.1672% (0.69 0.02 0.02) = 0.001% HB ILE 56 - HN LYS+ 106 13.71 +/- 0.44 0.012% * 0.2112% (0.87 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 106 13.83 +/- 0.53 0.011% * 0.0914% (0.38 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 106 18.75 +/- 2.83 0.003% * 0.1575% (0.65 0.02 0.02) = 0.000% QB LYS+ 33 - HN LYS+ 106 18.66 +/- 0.55 0.002% * 0.2112% (0.87 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 106 19.23 +/- 0.62 0.001% * 0.2247% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LYS+ 106 18.67 +/- 0.38 0.002% * 0.1768% (0.73 0.02 0.02) = 0.000% HB3 GLN 30 - HN LYS+ 106 18.59 +/- 0.65 0.002% * 0.1281% (0.53 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 106 20.66 +/- 0.64 0.001% * 0.2349% (0.97 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 106 20.96 +/- 0.86 0.001% * 0.1768% (0.73 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 106 17.34 +/- 0.55 0.003% * 0.0542% (0.22 0.02 0.02) = 0.000% Distance limit 3.22 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 = 2.18, residual support = 2.32: QG2 THR 118 - HN LYS+ 106 4.41 +/- 0.30 100.000% *100.0000% (0.53 2.18 2.32) = 100.000% kept Distance limit 4.47 A violated in 0 structures by 0.08 A, kept. Peak 651 (3.20, 9.57, 125.50 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 2.31, residual support = 45.6: HB2 PHE 95 - HN VAL 107 2.40 +/- 0.31 100.000% *100.0000% (1.00 2.31 45.63) = 100.000% kept Distance limit 4.21 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 2.28 +/- 0.03 99.976% * 98.4306% (0.99 3.33 55.05) = 100.000% kept HB3 PHE 45 - HN VAL 107 10.29 +/- 0.57 0.013% * 0.4093% (0.69 0.02 0.02) = 0.000% QE LYS+ 112 - HN VAL 107 10.56 +/- 0.42 0.011% * 0.4093% (0.69 0.02 0.02) = 0.000% QG GLN 32 - HN VAL 107 19.33 +/- 0.96 0.000% * 0.4093% (0.69 0.02 0.02) = 0.000% QG GLU- 79 - HN VAL 107 18.25 +/- 0.79 0.000% * 0.2236% (0.38 0.02 0.02) = 0.000% HG2 GLU- 29 - HN VAL 107 22.84 +/- 0.69 0.000% * 0.1179% (0.20 0.02 0.02) = 0.000% Distance limit 3.56 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 = 4.88, residual support = 25.4: QB LYS+ 106 - HN VAL 107 3.34 +/- 0.05 96.257% * 95.1097% (0.53 4.88 25.35) = 99.991% kept HB3 ASP- 105 - HN VAL 107 5.87 +/- 0.13 3.326% * 0.1847% (0.25 0.02 0.02) = 0.007% HB ILE 56 - HN VAL 107 10.09 +/- 0.51 0.133% * 0.6838% (0.92 0.02 0.02) = 0.001% HB2 MET 92 - HN VAL 107 10.66 +/- 0.57 0.097% * 0.6644% (0.90 0.02 0.02) = 0.001% HB ILE 103 - HN VAL 107 10.07 +/- 0.48 0.136% * 0.1466% (0.20 0.02 0.02) = 0.000% HB3 PRO 58 - HN VAL 107 14.40 +/- 0.47 0.015% * 0.5379% (0.73 0.02 0.02) = 0.000% HB3 GLN 30 - HN VAL 107 16.52 +/- 0.64 0.007% * 0.7261% (0.98 0.02 0.02) = 0.000% HB3 GLN 90 - HN VAL 107 16.43 +/- 0.46 0.007% * 0.3045% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN VAL 107 19.67 +/- 0.35 0.002% * 0.7342% (0.99 0.02 0.02) = 0.000% QB LYS+ 81 - HN VAL 107 17.99 +/- 0.61 0.004% * 0.3606% (0.49 0.02 0.02) = 0.000% QB LYS+ 33 - HN VAL 107 17.58 +/- 0.60 0.005% * 0.2527% (0.34 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN VAL 107 17.19 +/- 0.80 0.005% * 0.1649% (0.22 0.02 0.02) = 0.000% HG3 PRO 68 - HN VAL 107 18.09 +/- 2.56 0.006% * 0.1297% (0.18 0.02 0.02) = 0.000% Distance limit 3.78 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 3.11 +/- 0.11 99.584% * 89.8521% (0.20 3.52 55.05) = 99.990% kept HG13 ILE 119 - HN VAL 107 8.32 +/- 0.53 0.302% * 2.5540% (0.99 0.02 0.02) = 0.009% HG2 LYS+ 121 - HN VAL 107 10.81 +/- 0.90 0.070% * 0.6425% (0.25 0.02 0.02) = 0.001% HD3 LYS+ 112 - HN VAL 107 12.72 +/- 0.94 0.024% * 1.5629% (0.61 0.02 0.02) = 0.000% HB3 LEU 31 - HN VAL 107 15.67 +/- 1.06 0.007% * 2.5711% (1.00 0.02 0.02) = 0.000% QB ALA 20 - HN VAL 107 15.42 +/- 0.44 0.007% * 1.5629% (0.61 0.02 0.02) = 0.000% QG1 VAL 24 - HN VAL 107 16.25 +/- 1.23 0.006% * 1.2543% (0.49 0.02 0.02) = 0.000% Distance limit 3.58 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 2.91 +/- 0.48 99.804% * 96.9662% (0.95 3.76 60.33) = 99.999% kept HB2 PRO 93 - HN VAL 108 9.86 +/- 0.40 0.102% * 0.5156% (0.95 0.02 0.02) = 0.001% HB ILE 119 - HN VAL 108 11.87 +/- 0.60 0.030% * 0.4165% (0.76 0.02 0.02) = 0.000% HG3 PRO 52 - HN VAL 108 11.70 +/- 1.34 0.041% * 0.0954% (0.18 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN VAL 108 16.51 +/- 0.32 0.004% * 0.5342% (0.98 0.02 0.02) = 0.000% HG2 PRO 58 - HN VAL 108 13.41 +/- 0.50 0.015% * 0.0954% (0.18 0.02 0.02) = 0.000% HB2 GLN 30 - HN VAL 108 20.20 +/- 0.85 0.001% * 0.4165% (0.76 0.02 0.02) = 0.000% HB3 GLU- 100 - HN VAL 108 21.47 +/- 0.41 0.001% * 0.3744% (0.69 0.02 0.02) = 0.000% HG3 GLN 30 - HN VAL 108 22.13 +/- 1.20 0.001% * 0.2443% (0.45 0.02 0.02) = 0.000% HB3 PRO 68 - HN VAL 108 22.57 +/- 1.44 0.001% * 0.0841% (0.15 0.02 0.02) = 0.000% HB2 GLU- 14 - HN VAL 108 28.13 +/- 1.47 0.000% * 0.1213% (0.22 0.02 0.02) = 0.000% HG2 MET 11 - HN VAL 108 34.79 +/- 2.93 0.000% * 0.1359% (0.25 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.02 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 3.34 +/- 0.04 99.812% * 91.5326% (0.28 2.97 9.35) = 99.997% kept HG13 ILE 119 - HN VAL 108 10.86 +/- 0.46 0.088% * 2.1003% (0.95 0.02 0.02) = 0.002% HG2 LYS+ 121 - HN VAL 108 12.56 +/- 0.96 0.041% * 1.0807% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN VAL 108 12.26 +/- 0.84 0.045% * 0.7573% (0.34 0.02 0.02) = 0.000% QB ALA 20 - HN VAL 108 17.58 +/- 0.50 0.005% * 1.9259% (0.87 0.02 0.02) = 0.000% HB3 LEU 31 - HN VAL 108 19.17 +/- 1.06 0.003% * 2.0495% (0.92 0.02 0.02) = 0.000% QG1 VAL 24 - HN VAL 108 17.85 +/- 1.20 0.005% * 0.5536% (0.25 0.02 0.02) = 0.000% Distance limit 3.47 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 = 0.247, support = 0.0198, residual support = 9.27: QG1 VAL 107 - HN VAL 108 3.98 +/- 0.08 99.718% * 8.8393% (0.25 0.02 9.35) = 99.159% kept HG3 LYS+ 112 - HN VAL 108 11.58 +/- 0.46 0.171% * 21.5009% (0.61 0.02 0.02) = 0.414% HG LEU 63 - HN VAL 108 12.69 +/- 0.39 0.098% * 34.2108% (0.97 0.02 0.02) = 0.378% QG2 VAL 24 - HN VAL 108 17.93 +/- 0.79 0.012% * 35.4490% (1.00 0.02 0.02) = 0.049% Distance limit 3.35 A violated in 14 structures by 0.63 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 2.21 +/- 0.04 99.997% * 98.7019% (0.69 4.64 27.11) = 100.000% kept HA ALA 61 - HN ASP- 76 13.89 +/- 0.56 0.002% * 0.4253% (0.69 0.02 0.02) = 0.000% HD3 PRO 58 - HN ASP- 76 15.33 +/- 0.64 0.001% * 0.5715% (0.92 0.02 0.02) = 0.000% HD2 PRO 68 - HN ASP- 76 21.67 +/- 1.38 0.000% * 0.3014% (0.49 0.02 0.02) = 0.000% Distance limit 2.86 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 = 3.68, residual support = 35.8: O HB2 ASP- 76 - HN ASP- 76 2.30 +/- 0.30 99.719% * 98.7623% (1.00 3.68 35.81) = 99.999% kept HB2 ASP- 78 - HN ASP- 76 6.53 +/- 0.39 0.276% * 0.3898% (0.73 0.02 3.25) = 0.001% HB2 ASN 28 - HN ASP- 76 13.52 +/- 0.35 0.004% * 0.0828% (0.15 0.02 0.02) = 0.000% QE LYS+ 33 - HN ASP- 76 16.07 +/- 1.74 0.001% * 0.1195% (0.22 0.02 0.02) = 0.000% HB2 ASN 69 - HN ASP- 76 23.34 +/- 0.38 0.000% * 0.5261% (0.98 0.02 0.02) = 0.000% QE LYS+ 66 - HN ASP- 76 21.00 +/- 0.67 0.000% * 0.1195% (0.22 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 661 (2.25, 9.10, 128.88 ppm): 11 chemical-shift based assignments, quality = 0.278, support = 3.75, residual support = 35.8: O HB3 ASP- 76 - HN ASP- 76 3.12 +/- 0.22 99.594% * 89.7325% (0.28 3.75 35.81) = 99.996% kept HB2 ASP- 44 - HN ASP- 76 8.57 +/- 0.56 0.251% * 0.7726% (0.45 0.02 0.02) = 0.002% QG GLN 90 - HN ASP- 76 10.73 +/- 1.13 0.082% * 1.1148% (0.65 0.02 0.02) = 0.001% HB2 GLU- 29 - HN ASP- 76 13.51 +/- 0.79 0.017% * 1.6302% (0.95 0.02 0.02) = 0.000% HB3 PHE 72 - HN ASP- 76 12.72 +/- 0.62 0.024% * 0.9757% (0.57 0.02 0.02) = 0.000% HG3 MET 92 - HN ASP- 76 14.00 +/- 1.25 0.015% * 1.4949% (0.87 0.02 0.02) = 0.000% QG GLU- 14 - HN ASP- 76 16.38 +/- 1.73 0.007% * 0.8388% (0.49 0.02 0.02) = 0.000% HG12 ILE 119 - HN ASP- 76 18.92 +/- 0.96 0.002% * 1.6302% (0.95 0.02 0.02) = 0.000% QG GLU- 15 - HN ASP- 76 17.22 +/- 1.05 0.004% * 0.5878% (0.34 0.02 0.02) = 0.000% HB2 ASP- 105 - HN ASP- 76 19.75 +/- 0.46 0.002% * 0.8388% (0.49 0.02 0.02) = 0.000% HG2 GLU- 100 - HN ASP- 76 23.86 +/- 0.54 0.001% * 0.3837% (0.22 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.01 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 3.08 +/- 0.63 99.981% * 99.7156% (0.69 4.97 27.11) = 100.000% kept QD1 LEU 115 - HN ASP- 76 14.95 +/- 1.00 0.019% * 0.2844% (0.49 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.10 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 3.70 +/- 0.24 99.908% * 99.6073% (0.98 4.64 27.11) = 100.000% kept QG2 VAL 42 - HN ASP- 76 12.45 +/- 1.11 0.092% * 0.3927% (0.90 0.02 0.02) = 0.000% Distance limit 4.20 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 = 9.29: O HA2 GLY 109 - HN GLY 109 2.90 +/- 0.14 99.943% * 94.2644% (0.43 2.20 9.29) = 99.999% kept HA ALA 84 - HN GLY 109 12.04 +/- 0.67 0.022% * 1.1542% (0.58 0.02 0.02) = 0.000% HA THR 118 - HN GLY 109 12.68 +/- 0.19 0.015% * 1.3100% (0.65 0.02 0.02) = 0.000% HA ILE 119 - HN GLY 109 13.94 +/- 0.34 0.009% * 1.4575% (0.73 0.02 0.02) = 0.000% HB2 TRP 49 - HN GLY 109 14.64 +/- 0.65 0.006% * 1.3941% (0.70 0.02 0.02) = 0.000% HA VAL 75 - HN GLY 109 14.69 +/- 0.29 0.006% * 0.4199% (0.21 0.02 0.02) = 0.000% Distance limit 3.66 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 = 0.692, support = 0.0198, residual support = 0.0198: HG3 LYS+ 111 - HN GLY 109 5.91 +/- 0.58 93.573% * 20.3763% (0.70 0.02 0.02) = 94.642% kept HG12 ILE 89 - HN GLY 109 10.30 +/- 0.81 4.195% * 21.3024% (0.73 0.02 0.02) = 4.436% kept HG2 LYS+ 74 - HN GLY 109 13.24 +/- 0.85 0.850% * 13.3882% (0.46 0.02 0.02) = 0.565% HD2 LYS+ 112 - HN GLY 109 12.66 +/- 0.72 1.176% * 4.3683% (0.15 0.02 0.02) = 0.255% HG LEU 71 - HN GLY 109 20.91 +/- 0.75 0.055% * 14.2794% (0.49 0.02 0.02) = 0.039% HG3 LYS+ 99 - HN GLY 109 21.54 +/- 0.52 0.046% * 12.4970% (0.43 0.02 0.02) = 0.029% HB3 LEU 71 - HN GLY 109 20.32 +/- 0.48 0.063% * 5.5041% (0.19 0.02 0.02) = 0.017% HG13 ILE 19 - HN GLY 109 21.80 +/- 0.41 0.042% * 8.2844% (0.28 0.02 0.02) = 0.017% Distance limit 4.41 A violated in 20 structures by 1.45 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 = 7.74: QG1 VAL 108 - HN GLY 109 2.33 +/- 0.19 99.996% * 98.9381% (0.65 3.09 7.74) = 100.000% kept QD1 LEU 40 - HN GLY 109 14.08 +/- 0.34 0.002% * 0.5069% (0.52 0.02 0.02) = 0.000% HB3 LEU 63 - HN GLY 109 15.14 +/- 0.29 0.001% * 0.2517% (0.26 0.02 0.02) = 0.000% QD2 LEU 67 - HN GLY 109 17.78 +/- 1.44 0.001% * 0.3034% (0.31 0.02 0.02) = 0.000% Distance limit 3.85 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 = 6.32: O HA2 GLY 109 - HN ALA 110 3.54 +/- 0.13 99.821% * 94.5886% (0.57 2.35 6.32) = 99.998% kept HA THR 118 - HN ALA 110 12.37 +/- 0.37 0.056% * 1.2360% (0.87 0.02 0.02) = 0.001% HA ILE 119 - HN ALA 110 13.14 +/- 0.46 0.040% * 1.3751% (0.97 0.02 0.02) = 0.001% HA ALA 84 - HN ALA 110 13.31 +/- 0.58 0.038% * 1.0889% (0.76 0.02 0.02) = 0.000% HB2 TRP 49 - HN ALA 110 14.20 +/- 0.58 0.025% * 1.3153% (0.92 0.02 0.02) = 0.000% HA VAL 75 - HN ALA 110 14.74 +/- 0.33 0.020% * 0.3962% (0.28 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.34 A, kept. Peak 669 (1.84, 8.75, 122.21 ppm): 14 chemical-shift based assignments, quality = 0.234, support = 0.738, residual support = 6.52: HG2 PRO 93 - HN ALA 110 3.49 +/- 0.61 87.301% * 54.6666% (0.22 0.75 6.62) = 98.399% kept HB3 PRO 52 - HN ALA 110 5.60 +/- 1.29 11.864% * 6.4182% (0.98 0.02 0.02) = 1.570% kept QB LYS+ 106 - HN ALA 110 8.55 +/- 0.27 0.591% * 1.2958% (0.20 0.02 0.02) = 0.016% HG2 ARG+ 54 - HN ALA 110 11.73 +/- 0.89 0.091% * 3.1872% (0.49 0.02 0.02) = 0.006% HB3 ASP- 105 - HN ALA 110 12.98 +/- 0.40 0.049% * 2.9356% (0.45 0.02 0.02) = 0.003% HB3 GLN 90 - HN ALA 110 12.99 +/- 0.45 0.043% * 1.8205% (0.28 0.02 0.02) = 0.002% HG12 ILE 103 - HN ALA 110 16.20 +/- 0.56 0.012% * 5.2431% (0.80 0.02 0.02) = 0.001% HG LEU 123 - HN ALA 110 18.08 +/- 0.55 0.007% * 6.4182% (0.98 0.02 0.02) = 0.001% QB LYS+ 66 - HN ALA 110 16.50 +/- 0.74 0.012% * 2.9356% (0.45 0.02 0.02) = 0.001% HB ILE 103 - HN ALA 110 16.77 +/- 0.53 0.010% * 3.4450% (0.53 0.02 0.02) = 0.001% HB VAL 41 - HN ALA 110 17.70 +/- 0.73 0.008% * 4.2358% (0.65 0.02 0.02) = 0.001% QB LYS+ 81 - HN ALA 110 16.71 +/- 0.69 0.009% * 1.4578% (0.22 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 110 22.85 +/- 2.21 0.002% * 3.7071% (0.57 0.02 0.02) = 0.000% QB LYS+ 33 - HN ALA 110 22.17 +/- 0.62 0.002% * 2.2335% (0.34 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.01 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 2.58 +/- 0.10 99.534% * 90.9430% (0.69 2.12 9.58) = 99.997% kept HB3 LEU 115 - HN ALA 110 6.56 +/- 0.52 0.447% * 0.5134% (0.41 0.02 0.02) = 0.003% QB ALA 61 - HN ALA 110 12.03 +/- 0.31 0.010% * 1.1201% (0.90 0.02 0.02) = 0.000% QG LYS+ 66 - HN ALA 110 16.25 +/- 0.58 0.002% * 1.2379% (0.99 0.02 0.02) = 0.000% HG LEU 73 - HN ALA 110 17.16 +/- 0.49 0.001% * 1.1201% (0.90 0.02 0.02) = 0.000% HG LEU 80 - HN ALA 110 16.98 +/- 0.85 0.001% * 0.9069% (0.73 0.02 0.02) = 0.000% HB3 LEU 67 - HN ALA 110 20.22 +/- 1.82 0.001% * 1.2242% (0.98 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 110 17.73 +/- 0.77 0.001% * 0.5134% (0.41 0.02 0.02) = 0.000% HB2 LEU 80 - HN ALA 110 16.80 +/- 1.43 0.002% * 0.2781% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 110 22.44 +/- 1.15 0.000% * 1.0000% (0.80 0.02 0.02) = 0.000% HG12 ILE 19 - HN ALA 110 21.37 +/- 0.41 0.000% * 0.7575% (0.61 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 110 20.11 +/- 1.94 0.001% * 0.3855% (0.31 0.02 0.02) = 0.000% Distance limit 2.98 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 = 7.06, residual support = 314.0: O HB2 LYS+ 111 - HN LYS+ 111 3.49 +/- 0.18 74.214% * 98.2133% (1.00 7.06 314.18) = 99.948% kept QB GLU- 114 - HN LYS+ 111 4.30 +/- 0.54 25.684% * 0.1467% (0.53 0.02 2.55) = 0.052% HB ILE 119 - HN LYS+ 111 10.76 +/- 0.57 0.092% * 0.0695% (0.25 0.02 0.02) = 0.000% HB2 GLN 17 - HN LYS+ 111 21.24 +/- 0.73 0.002% * 0.2733% (0.98 0.02 0.02) = 0.000% HB3 PRO 68 - HN LYS+ 111 22.56 +/- 1.38 0.001% * 0.2501% (0.90 0.02 0.02) = 0.000% HB ILE 19 - HN LYS+ 111 20.42 +/- 0.55 0.002% * 0.1250% (0.45 0.02 0.02) = 0.000% QB GLU- 15 - HN LYS+ 111 23.44 +/- 0.87 0.001% * 0.2733% (0.98 0.02 0.02) = 0.000% HG2 PRO 68 - HN LYS+ 111 21.59 +/- 2.17 0.002% * 0.1046% (0.38 0.02 0.02) = 0.000% HG3 GLN 30 - HN LYS+ 111 23.60 +/- 1.21 0.001% * 0.1467% (0.53 0.02 0.02) = 0.000% HB2 GLN 30 - HN LYS+ 111 21.96 +/- 0.81 0.001% * 0.0695% (0.25 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LYS+ 111 27.91 +/- 0.50 0.000% * 0.2419% (0.87 0.02 0.02) = 0.000% HB3 GLU- 100 - HN LYS+ 111 25.03 +/- 0.39 0.001% * 0.0861% (0.31 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.06 A, kept. Peak 672 (1.52, 7.58, 125.75 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 5.17, residual support = 314.2: O HB3 LYS+ 111 - HN LYS+ 111 2.30 +/- 0.11 99.989% * 97.9629% (0.92 5.17 314.18) = 100.000% kept HB3 LYS+ 121 - HN LYS+ 111 12.99 +/- 0.66 0.003% * 0.4021% (0.98 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN LYS+ 111 13.52 +/- 1.01 0.003% * 0.3679% (0.90 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN LYS+ 111 13.95 +/- 1.23 0.003% * 0.1686% (0.41 0.02 0.02) = 0.000% QD LYS+ 66 - HN LYS+ 111 16.39 +/- 0.95 0.001% * 0.3284% (0.80 0.02 0.02) = 0.000% HG LEU 104 - HN LYS+ 111 17.70 +/- 0.41 0.000% * 0.4021% (0.98 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN LYS+ 111 18.19 +/- 0.49 0.000% * 0.1399% (0.34 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 111 19.21 +/- 0.38 0.000% * 0.1140% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN LYS+ 111 25.15 +/- 1.22 0.000% * 0.1140% (0.28 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 673 (1.22, 7.58, 125.75 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 6.56, residual support = 314.2: HG3 LYS+ 111 - HN LYS+ 111 3.34 +/- 0.26 99.507% * 98.8222% (0.92 6.56 314.18) = 100.000% kept HD2 LYS+ 112 - HN LYS+ 111 8.55 +/- 0.65 0.451% * 0.0646% (0.20 0.02 24.84) = 0.000% HG12 ILE 89 - HN LYS+ 111 14.48 +/- 0.83 0.017% * 0.3151% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN LYS+ 111 14.47 +/- 0.93 0.018% * 0.1980% (0.61 0.02 0.02) = 0.000% HG LEU 71 - HN LYS+ 111 21.52 +/- 0.71 0.002% * 0.2112% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN LYS+ 111 21.39 +/- 0.65 0.002% * 0.1849% (0.57 0.02 0.02) = 0.000% HB3 LEU 71 - HN LYS+ 111 20.64 +/- 0.49 0.002% * 0.0814% (0.25 0.02 0.02) = 0.000% HG13 ILE 19 - HN LYS+ 111 22.30 +/- 0.50 0.001% * 0.1225% (0.38 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 1 structures by 0.13 A, kept. Peak 674 (0.80, 7.58, 125.75 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 2.3, residual support = 2.3: QD1 ILE 56 - HN LYS+ 111 3.49 +/- 0.46 99.915% * 97.6244% (0.76 2.30 2.30) = 99.999% kept HG3 LYS+ 121 - HN LYS+ 111 13.89 +/- 0.85 0.035% * 1.0743% (0.97 0.02 0.02) = 0.000% QD2 LEU 73 - HN LYS+ 111 14.77 +/- 1.35 0.027% * 0.5418% (0.49 0.02 0.02) = 0.000% QD2 LEU 123 - HN LYS+ 111 14.85 +/- 0.44 0.021% * 0.3797% (0.34 0.02 0.02) = 0.000% HG LEU 31 - HN LYS+ 111 20.86 +/- 0.82 0.003% * 0.3797% (0.34 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.09 A, kept. Peak 675 (3.46, 8.49, 124.18 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.73, residual support = 235.8: O HA LYS+ 112 - HN LYS+ 112 2.78 +/- 0.03 99.991% * 99.5211% (0.87 5.73 235.75) = 100.000% kept HB THR 46 - HN LYS+ 112 13.97 +/- 1.10 0.007% * 0.1365% (0.34 0.02 0.02) = 0.000% HB2 HIS 122 - HN LYS+ 112 17.04 +/- 0.56 0.002% * 0.2427% (0.61 0.02 0.02) = 0.000% HB2 HIS 22 - HN LYS+ 112 25.47 +/- 1.11 0.000% * 0.0998% (0.25 0.02 0.02) = 0.000% Distance limit 3.46 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 = 7.08, residual support = 24.8: HB2 LYS+ 111 - HN LYS+ 112 3.89 +/- 0.15 89.899% * 97.8576% (0.87 7.08 24.84) = 99.990% kept QB GLU- 114 - HN LYS+ 112 5.86 +/- 0.63 9.477% * 0.0886% (0.28 0.02 0.02) = 0.010% HB ILE 119 - HN LYS+ 112 10.41 +/- 0.46 0.266% * 0.1551% (0.49 0.02 0.02) = 0.000% HB VAL 108 - HN LYS+ 112 11.01 +/- 0.39 0.184% * 0.0886% (0.28 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN LYS+ 112 11.26 +/- 0.43 0.159% * 0.0709% (0.22 0.02 0.02) = 0.000% HB2 GLN 17 - HN LYS+ 112 22.08 +/- 0.82 0.003% * 0.2551% (0.80 0.02 0.02) = 0.000% HB3 PRO 68 - HN LYS+ 112 23.03 +/- 1.56 0.002% * 0.3186% (1.00 0.02 0.02) = 0.000% QB GLU- 15 - HN LYS+ 112 24.56 +/- 0.84 0.001% * 0.2551% (0.80 0.02 0.02) = 0.000% HG3 GLN 30 - HN LYS+ 112 26.30 +/- 1.10 0.001% * 0.2551% (0.80 0.02 0.02) = 0.000% HB2 GLN 30 - HN LYS+ 112 24.74 +/- 0.62 0.001% * 0.1551% (0.49 0.02 0.02) = 0.000% HG2 PRO 68 - HN LYS+ 112 21.94 +/- 2.19 0.003% * 0.0558% (0.18 0.02 0.02) = 0.000% HB ILE 19 - HN LYS+ 112 22.58 +/- 0.53 0.002% * 0.0709% (0.22 0.02 0.02) = 0.000% HB3 GLU- 100 - HN LYS+ 112 27.86 +/- 0.48 0.001% * 0.1804% (0.57 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LYS+ 112 31.22 +/- 0.60 0.000% * 0.1932% (0.61 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.02 A, kept. Peak 677 (1.39, 8.49, 124.18 ppm): 13 chemical-shift based assignments, quality = 0.764, support = 5.71, residual support = 235.8: O HB2 LYS+ 112 - HN LYS+ 112 2.07 +/- 0.06 99.981% * 96.4797% (0.76 5.71 235.75) = 100.000% kept HB3 PRO 93 - HN LYS+ 112 8.97 +/- 0.59 0.016% * 0.0682% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LYS+ 112 15.06 +/- 0.41 0.001% * 0.2861% (0.65 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LYS+ 112 15.37 +/- 1.76 0.001% * 0.1660% (0.38 0.02 0.02) = 0.000% HB VAL 42 - HN LYS+ 112 17.66 +/- 0.41 0.000% * 0.4082% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 112 18.50 +/- 1.13 0.000% * 0.4082% (0.92 0.02 0.02) = 0.000% QB LEU 98 - HN LYS+ 112 18.89 +/- 0.32 0.000% * 0.3037% (0.69 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 112 18.85 +/- 0.90 0.000% * 0.1818% (0.41 0.02 0.02) = 0.000% HB3 LEU 73 - HN LYS+ 112 21.35 +/- 0.48 0.000% * 0.3836% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 112 25.41 +/- 1.34 0.000% * 0.3693% (0.84 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 112 22.83 +/- 1.47 0.000% * 0.1103% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 112 28.33 +/- 0.60 0.000% * 0.4267% (0.97 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 112 28.91 +/- 2.05 0.000% * 0.4082% (0.92 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 678 (1.18, 8.49, 124.18 ppm): 6 chemical-shift based assignments, quality = 0.874, support = 5.75, residual support = 235.7: O HB3 LYS+ 112 - HN LYS+ 112 3.31 +/- 0.12 87.857% * 60.8479% (0.90 5.70 235.75) = 94.534% kept HD2 LYS+ 112 - HN LYS+ 112 5.17 +/- 0.48 7.991% * 38.6563% (0.49 6.67 235.75) = 5.462% kept QG2 VAL 107 - HN LYS+ 112 5.57 +/- 0.17 4.052% * 0.0471% (0.20 0.02 0.02) = 0.003% QG2 THR 94 - HN LYS+ 112 10.45 +/- 0.54 0.097% * 0.2065% (0.87 0.02 0.02) = 0.000% HG13 ILE 103 - HN LYS+ 112 18.79 +/- 0.67 0.003% * 0.1444% (0.61 0.02 0.02) = 0.000% HB3 LEU 71 - HN LYS+ 112 23.01 +/- 0.51 0.001% * 0.0979% (0.41 0.02 0.02) = 0.000% Distance limit 3.39 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 = 6.24, residual support = 235.7: HG2 LYS+ 112 - HN LYS+ 112 3.52 +/- 0.35 99.889% * 98.1776% (0.34 6.24 235.75) = 99.999% kept QG1 VAL 42 - HN LYS+ 112 12.81 +/- 0.32 0.051% * 0.6340% (0.69 0.02 0.02) = 0.000% QB ALA 47 - HN LYS+ 112 13.30 +/- 0.75 0.041% * 0.7391% (0.80 0.02 0.02) = 0.000% QB ALA 64 - HN LYS+ 112 14.98 +/- 0.38 0.019% * 0.4493% (0.49 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.01 A, kept. Peak 681 (0.80, 8.49, 124.18 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 1.74, residual support = 8.56: QD1 ILE 56 - HN LYS+ 112 3.87 +/- 0.19 99.906% * 96.8851% (0.76 1.74 8.56) = 99.999% kept HG3 LYS+ 121 - HN LYS+ 112 14.98 +/- 0.97 0.034% * 1.4086% (0.97 0.02 0.02) = 0.000% QD2 LEU 123 - HN LYS+ 112 14.27 +/- 0.52 0.042% * 0.4979% (0.34 0.02 0.02) = 0.000% QD2 LEU 73 - HN LYS+ 112 16.94 +/- 1.16 0.016% * 0.7105% (0.49 0.02 0.02) = 0.000% HG LEU 31 - HN LYS+ 112 24.24 +/- 0.84 0.002% * 0.4979% (0.34 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 1 structures by 0.10 A, kept. Peak 682 (1.06, 8.49, 124.18 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.96, residual support = 235.7: HG3 LYS+ 112 - HN LYS+ 112 3.61 +/- 0.20 99.630% * 99.2204% (0.87 5.96 235.75) = 100.000% kept HG LEU 63 - HN LYS+ 112 12.68 +/- 0.80 0.058% * 0.3762% (0.98 0.02 0.02) = 0.000% QG2 VAL 108 - HN LYS+ 112 9.56 +/- 0.42 0.310% * 0.0592% (0.15 0.02 0.02) = 0.000% QG2 VAL 24 - HN LYS+ 112 23.18 +/- 0.80 0.002% * 0.3442% (0.90 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 2 structures by 0.34 A, kept. Peak 683 (3.46, 8.43, 117.70 ppm): 4 chemical-shift based assignments, quality = 0.739, support = 5.07, residual support = 15.0: O HA LYS+ 112 - HN ASP- 113 3.54 +/- 0.06 99.976% * 99.4587% (0.74 5.07 14.95) = 100.000% kept HB2 HIS 122 - HN ASP- 113 16.33 +/- 0.45 0.011% * 0.2743% (0.52 0.02 0.02) = 0.000% HB THR 46 - HN ASP- 113 16.05 +/- 1.01 0.013% * 0.1543% (0.29 0.02 0.02) = 0.000% HB2 HIS 22 - HN ASP- 113 27.38 +/- 1.12 0.000% * 0.1128% (0.21 0.02 0.02) = 0.000% Distance limit 3.97 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 = 3.19, residual support = 13.6: O QB ASP- 113 - HN ASP- 113 2.10 +/- 0.07 100.000% *100.0000% (0.82 3.19 13.58) = 100.000% kept Distance limit 3.00 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 = 2.59, residual support = 19.9: QG GLU- 114 - HN ASP- 113 4.04 +/- 0.48 99.540% * 92.9118% (0.26 2.59 19.87) = 99.993% kept HG2 PRO 52 - HN ASP- 113 12.01 +/- 0.90 0.194% * 1.7772% (0.65 0.02 0.02) = 0.004% HB2 PRO 58 - HN ASP- 113 11.70 +/- 0.83 0.210% * 1.1319% (0.41 0.02 0.02) = 0.003% HG2 MET 92 - HN ASP- 113 14.88 +/- 1.66 0.054% * 0.5799% (0.21 0.02 0.02) = 0.000% HB2 GLU- 79 - HN ASP- 113 25.12 +/- 0.81 0.002% * 0.8728% (0.32 0.02 0.02) = 0.000% HG3 GLU- 25 - HN ASP- 113 34.32 +/- 0.43 0.000% * 2.1466% (0.79 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 113 33.06 +/- 0.70 0.000% * 0.5799% (0.21 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.06 A, kept. Peak 686 (2.02, 8.43, 117.70 ppm): 12 chemical-shift based assignments, quality = 0.83, support = 3.71, residual support = 6.37: HB2 LYS+ 111 - HN ASP- 113 3.19 +/- 0.50 89.090% * 67.4064% (0.85 3.74 5.64) = 94.828% kept QB GLU- 114 - HN ASP- 113 4.83 +/- 0.40 10.750% * 30.4665% (0.45 3.20 19.87) = 5.172% kept HB ILE 119 - HN ASP- 113 9.66 +/- 0.41 0.155% * 0.0902% (0.21 0.02 0.02) = 0.000% HB3 PRO 68 - HN ASP- 113 22.97 +/- 1.87 0.001% * 0.3243% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HN ASP- 113 23.27 +/- 0.76 0.001% * 0.3545% (0.84 0.02 0.02) = 0.000% HG2 PRO 68 - HN ASP- 113 21.80 +/- 2.41 0.001% * 0.1357% (0.32 0.02 0.02) = 0.000% QB GLU- 15 - HN ASP- 113 25.11 +/- 0.85 0.000% * 0.3545% (0.84 0.02 0.02) = 0.000% HB ILE 19 - HN ASP- 113 23.67 +/- 0.60 0.001% * 0.1621% (0.38 0.02 0.02) = 0.000% HG3 GLN 30 - HN ASP- 113 27.31 +/- 1.11 0.000% * 0.1903% (0.45 0.02 0.02) = 0.000% HB2 GLN 30 - HN ASP- 113 25.58 +/- 0.63 0.000% * 0.0902% (0.21 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ASP- 113 32.54 +/- 0.47 0.000% * 0.3137% (0.74 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ASP- 113 27.31 +/- 0.50 0.000% * 0.1116% (0.26 0.02 0.02) = 0.000% Distance limit 4.37 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 3.31 +/- 0.18 99.855% * 96.0150% (0.65 5.02 14.95) = 100.000% kept HB3 PRO 93 - HN ASP- 113 10.98 +/- 0.64 0.086% * 0.0772% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ASP- 113 13.71 +/- 1.88 0.029% * 0.1879% (0.32 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ASP- 113 14.53 +/- 0.42 0.015% * 0.3238% (0.55 0.02 0.02) = 0.000% HB VAL 42 - HN ASP- 113 17.98 +/- 0.44 0.004% * 0.4621% (0.79 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ASP- 113 19.36 +/- 1.09 0.003% * 0.4621% (0.79 0.02 0.02) = 0.000% QB LEU 98 - HN ASP- 113 18.71 +/- 0.25 0.003% * 0.3438% (0.59 0.02 0.02) = 0.000% HB3 LEU 73 - HN ASP- 113 22.48 +/- 0.48 0.001% * 0.4342% (0.74 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ASP- 113 20.53 +/- 0.93 0.002% * 0.2058% (0.35 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ASP- 113 24.62 +/- 1.37 0.001% * 0.4181% (0.71 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ASP- 113 28.80 +/- 0.60 0.000% * 0.4831% (0.82 0.02 0.02) = 0.000% QB ALA 12 - HN ASP- 113 29.72 +/- 1.96 0.000% * 0.4621% (0.79 0.02 0.02) = 0.000% HB2 LEU 80 - HN ASP- 113 24.48 +/- 1.34 0.001% * 0.1248% (0.21 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.05 A, kept. Peak 688 (1.18, 8.43, 117.70 ppm): 6 chemical-shift based assignments, quality = 0.751, support = 4.88, residual support = 15.0: HB3 LYS+ 112 - HN ASP- 113 3.57 +/- 0.42 88.870% * 60.2033% (0.76 4.84 14.95) = 96.255% kept HD2 LYS+ 112 - HN ASP- 113 5.90 +/- 0.63 5.300% * 39.2190% (0.41 5.81 14.95) = 3.739% kept QG2 VAL 107 - HN ASP- 113 5.89 +/- 0.28 5.710% * 0.0549% (0.17 0.02 0.02) = 0.006% QG2 THR 94 - HN ASP- 113 11.09 +/- 0.46 0.114% * 0.2405% (0.74 0.02 0.02) = 0.000% HG13 ILE 103 - HN ASP- 113 18.52 +/- 0.64 0.005% * 0.1682% (0.52 0.02 0.02) = 0.000% HB3 LEU 71 - HN ASP- 113 23.30 +/- 0.51 0.001% * 0.1140% (0.35 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.08 A, kept. Peak 689 (4.37, 8.16, 121.97 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 3.19, residual support = 19.9: O HA ASP- 113 - HN GLU- 114 3.62 +/- 0.03 99.372% * 97.9678% (1.00 3.19 19.87) = 99.998% kept HA ILE 56 - HN GLU- 114 9.24 +/- 0.61 0.385% * 0.3733% (0.61 0.02 0.02) = 0.001% HA PHE 59 - HN GLU- 114 10.08 +/- 0.36 0.220% * 0.3733% (0.61 0.02 0.02) = 0.001% HA LEU 123 - HN GLU- 114 15.78 +/- 0.41 0.015% * 0.2996% (0.49 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLU- 114 19.98 +/- 0.38 0.004% * 0.4929% (0.80 0.02 0.02) = 0.000% HA TRP 87 - HN GLU- 114 19.82 +/- 0.73 0.004% * 0.0950% (0.15 0.02 0.02) = 0.000% HA ASN 35 - HN GLU- 114 26.40 +/- 0.77 0.001% * 0.3982% (0.65 0.02 0.02) = 0.000% Distance limit 4.32 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 = 3.19, residual support = 19.9: QB ASP- 113 - HN GLU- 114 2.46 +/- 0.21 99.994% * 99.8556% (0.97 3.19 19.87) = 100.000% kept HB2 ASP- 62 - HN GLU- 114 12.85 +/- 0.39 0.006% * 0.1444% (0.22 0.02 0.02) = 0.000% Distance limit 3.34 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 = 4.44, residual support = 38.6: QG GLU- 114 - HN GLU- 114 2.20 +/- 0.50 99.991% * 97.7455% (0.84 4.44 38.59) = 100.000% kept HG2 PRO 52 - HN GLU- 114 12.47 +/- 0.85 0.006% * 0.5172% (0.98 0.02 0.02) = 0.000% HG2 MET 92 - HN GLU- 114 14.50 +/- 1.42 0.003% * 0.4032% (0.76 0.02 0.02) = 0.000% HB2 GLU- 79 - HN GLU- 114 24.52 +/- 0.77 0.000% * 0.4732% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HN GLU- 114 31.30 +/- 0.66 0.000% * 0.4032% (0.76 0.02 0.02) = 0.000% HG3 GLU- 25 - HN GLU- 114 32.92 +/- 0.46 0.000% * 0.4577% (0.87 0.02 0.02) = 0.000% Distance limit 3.46 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 = 0.871, support = 3.08, residual support = 17.6: HB2 LYS+ 111 - HN GLU- 114 2.31 +/- 0.42 64.358% * 42.8207% (0.90 2.65 2.55) = 58.299% kept O QB GLU- 114 - HN GLU- 114 2.52 +/- 0.31 35.642% * 55.3068% (0.84 3.68 38.59) = 41.701% kept HG2 PRO 68 - HN GLU- 114 21.01 +/- 2.62 0.000% * 0.2474% (0.69 0.02 0.02) = 0.000% HB3 PRO 68 - HN GLU- 114 22.17 +/- 1.99 0.000% * 0.2184% (0.61 0.02 0.02) = 0.000% HB2 GLN 17 - HN GLU- 114 22.97 +/- 0.61 0.000% * 0.3407% (0.95 0.02 0.02) = 0.000% HB ILE 19 - HN GLU- 114 22.69 +/- 0.55 0.000% * 0.2752% (0.76 0.02 0.02) = 0.000% QB GLU- 15 - HN GLU- 114 24.37 +/- 0.90 0.000% * 0.3407% (0.95 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLU- 114 31.19 +/- 0.47 0.000% * 0.3602% (1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HN GLU- 114 26.02 +/- 1.15 0.000% * 0.0898% (0.25 0.02 0.02) = 0.000% Distance limit 2.86 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 = 0.587, residual support = 2.55: HB3 LYS+ 111 - HN GLU- 114 3.22 +/- 0.24 99.792% * 84.5115% (0.92 0.59 2.55) = 99.995% kept HB3 LYS+ 121 - HN GLU- 114 10.73 +/- 0.80 0.091% * 3.0570% (0.98 0.02 0.02) = 0.003% HD2 LYS+ 121 - HN GLU- 114 11.34 +/- 1.58 0.094% * 1.2822% (0.41 0.02 0.02) = 0.001% QD LYS+ 66 - HN GLU- 114 15.54 +/- 0.79 0.009% * 2.4973% (0.80 0.02 0.02) = 0.000% HG LEU 104 - HN GLU- 114 17.21 +/- 0.54 0.005% * 3.0570% (0.98 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN GLU- 114 16.88 +/- 0.95 0.006% * 2.7970% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN GLU- 114 18.98 +/- 0.61 0.003% * 1.0638% (0.34 0.02 0.02) = 0.000% QG2 THR 26 - HN GLU- 114 21.80 +/- 0.38 0.001% * 0.8671% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN GLU- 114 26.73 +/- 1.35 0.000% * 0.8671% (0.28 0.02 0.02) = 0.000% Distance limit 4.00 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 = 1.51, residual support = 5.27: QG2 VAL 107 - HN GLU- 114 4.51 +/- 0.19 91.480% * 74.5400% (0.53 1.51 5.37) = 98.082% kept HD3 LYS+ 112 - HN GLU- 114 7.08 +/- 0.48 6.816% * 19.2237% (0.15 1.33 0.02) = 1.885% kept HG13 ILE 119 - HN GLU- 114 9.44 +/- 0.60 1.187% * 1.3602% (0.73 0.02 0.02) = 0.023% HG2 LYS+ 121 - HN GLU- 114 11.34 +/- 1.03 0.453% * 1.4315% (0.76 0.02 0.02) = 0.009% QB ALA 20 - HN GLU- 114 19.84 +/- 0.55 0.013% * 1.8690% (1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HN GLU- 114 16.12 +/- 0.74 0.047% * 0.2890% (0.15 0.02 0.02) = 0.000% HB3 LEU 31 - HN GLU- 114 24.17 +/- 1.22 0.004% * 1.2867% (0.69 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.03 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 3.03 +/- 0.28 99.974% * 96.9869% (0.57 3.86 14.94) = 100.000% kept HA GLN 30 - HN GLY 101 13.05 +/- 1.00 0.021% * 0.5389% (0.61 0.02 0.02) = 0.000% HA VAL 83 - HN GLY 101 16.95 +/- 0.77 0.004% * 0.5389% (0.61 0.02 0.02) = 0.000% HB2 CYS 53 - HN GLY 101 25.20 +/- 0.83 0.000% * 0.8575% (0.97 0.02 0.02) = 0.000% HD2 PRO 58 - HN GLY 101 24.33 +/- 0.88 0.000% * 0.6103% (0.69 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLY 101 28.50 +/- 1.00 0.000% * 0.4675% (0.53 0.02 0.02) = 0.000% Distance limit 3.74 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 2.93 +/- 0.04 99.994% * 99.4114% (0.53 2.86 15.44) = 100.000% kept HB2 TRP 27 - HN GLY 101 15.21 +/- 1.00 0.006% * 0.2943% (0.22 0.02 0.02) = 0.000% HD2 PRO 93 - HN GLY 101 23.19 +/- 0.49 0.000% * 0.2943% (0.22 0.02 0.02) = 0.000% Distance limit 3.46 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 = 75.3: O HA GLU- 100 - HN GLU- 100 2.21 +/- 0.08 99.996% * 98.1591% (0.57 6.39 75.27) = 100.000% kept HA GLN 30 - HN GLU- 100 12.42 +/- 0.50 0.003% * 0.3293% (0.61 0.02 0.02) = 0.000% HA VAL 83 - HN GLU- 100 18.60 +/- 0.55 0.000% * 0.3293% (0.61 0.02 0.02) = 0.000% HD2 PRO 58 - HN GLU- 100 23.79 +/- 0.42 0.000% * 0.3729% (0.69 0.02 0.02) = 0.000% HB2 CYS 53 - HN GLU- 100 25.40 +/- 0.70 0.000% * 0.5239% (0.97 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 100 29.04 +/- 0.84 0.000% * 0.2856% (0.53 0.02 0.02) = 0.000% Distance limit 3.15 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 = 4.31, residual support = 75.3: HG3 GLU- 100 - HN GLU- 100 2.73 +/- 0.46 99.953% * 97.4457% (0.69 4.31 75.27) = 100.000% kept QB GLN 32 - HN GLU- 100 10.75 +/- 0.71 0.038% * 0.6448% (0.98 0.02 0.02) = 0.000% HB2 PRO 68 - HN GLU- 100 14.79 +/- 1.43 0.007% * 0.6448% (0.98 0.02 0.02) = 0.000% HB VAL 24 - HN GLU- 100 20.04 +/- 0.74 0.001% * 0.6223% (0.95 0.02 0.02) = 0.000% HB2 GLU- 14 - HN GLU- 100 19.92 +/- 2.05 0.001% * 0.1465% (0.22 0.02 0.02) = 0.000% HG2 PRO 58 - HN GLU- 100 23.16 +/- 0.37 0.000% * 0.1829% (0.28 0.02 0.02) = 0.000% HG2 MET 11 - HN GLU- 100 25.08 +/- 3.32 0.000% * 0.1302% (0.20 0.02 0.02) = 0.000% HG3 PRO 52 - HN GLU- 100 27.49 +/- 1.42 0.000% * 0.1829% (0.28 0.02 0.02) = 0.000% Distance limit 4.00 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 = 5.6, residual support = 38.9: HB2 LYS+ 99 - HN GLU- 100 4.41 +/- 0.07 99.744% * 99.1243% (0.73 5.60 38.86) = 99.999% kept HB VAL 43 - HN GLU- 100 12.13 +/- 0.58 0.244% * 0.4069% (0.84 0.02 0.02) = 0.001% QD LYS+ 81 - HN GLU- 100 24.67 +/- 0.63 0.003% * 0.3723% (0.76 0.02 0.02) = 0.000% HB ILE 89 - HN GLU- 100 20.85 +/- 0.48 0.009% * 0.0964% (0.20 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.13 A, kept. Peak 700 (1.32, 10.11, 128.03 ppm): 9 chemical-shift based assignments, quality = 0.897, support = 6.28, residual support = 38.9: HG2 LYS+ 99 - HN GLU- 100 3.32 +/- 0.25 97.865% * 98.3672% (0.90 6.28 38.86) = 99.993% kept HG2 LYS+ 38 - HN GLU- 100 6.57 +/- 0.35 1.979% * 0.3372% (0.97 0.02 0.02) = 0.007% HB2 LEU 31 - HN GLU- 100 10.31 +/- 0.54 0.125% * 0.1978% (0.57 0.02 0.02) = 0.000% HB2 LEU 63 - HN GLU- 100 14.98 +/- 0.52 0.013% * 0.1078% (0.31 0.02 0.02) = 0.000% QB ALA 88 - HN GLU- 100 19.22 +/- 0.47 0.003% * 0.3305% (0.95 0.02 0.02) = 0.000% QG2 THR 77 - HN GLU- 100 18.22 +/- 0.36 0.004% * 0.2119% (0.61 0.02 0.02) = 0.000% HB3 ASP- 44 - HN GLU- 100 16.48 +/- 0.49 0.007% * 0.0778% (0.22 0.02 0.02) = 0.000% HB3 LEU 80 - HN GLU- 100 20.12 +/- 0.85 0.002% * 0.1436% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN GLU- 100 23.72 +/- 0.62 0.001% * 0.2260% (0.65 0.02 0.02) = 0.000% Distance limit 4.04 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 = 4.73, residual support = 176.3: O HB2 LYS+ 99 - HN LYS+ 99 2.94 +/- 0.20 99.875% * 98.8533% (0.99 4.73 176.30) = 100.000% kept HB VAL 43 - HN LYS+ 99 10.72 +/- 0.70 0.060% * 0.3986% (0.95 0.02 0.02) = 0.000% HB VAL 43 - HN GLN 30 10.59 +/- 0.62 0.052% * 0.0262% (0.06 0.02 0.02) = 0.000% HB3 GLN 17 - HN LYS+ 99 21.26 +/- 0.96 0.001% * 0.2386% (0.57 0.02 0.02) = 0.000% QD LYS+ 81 - HN LYS+ 99 23.65 +/- 0.76 0.000% * 0.4130% (0.98 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN GLN 30 16.58 +/- 0.54 0.004% * 0.0274% (0.07 0.02 0.02) = 0.000% QD LYS+ 81 - HN GLN 30 16.79 +/- 0.63 0.003% * 0.0271% (0.06 0.02 0.02) = 0.000% HB3 GLN 17 - HN GLN 30 15.70 +/- 0.84 0.005% * 0.0157% (0.04 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.01 A, kept. Peak 703 (1.41, 8.33, 118.17 ppm): 24 chemical-shift based assignments, quality = 0.566, support = 3.55, residual support = 15.4: QB LEU 98 - HN LYS+ 99 2.84 +/- 0.13 98.902% * 93.0524% (0.57 3.55 15.41) = 99.999% kept HD3 LYS+ 121 - HN LYS+ 99 11.34 +/- 1.71 0.042% * 0.8043% (0.87 0.02 0.02) = 0.000% HG12 ILE 19 - HN GLN 30 8.92 +/- 0.94 0.139% * 0.0546% (0.06 0.02 14.95) = 0.000% HG LEU 73 - HN GLN 30 6.66 +/- 0.49 0.683% * 0.0094% (0.01 0.02 4.87) = 0.000% HB3 LEU 67 - HN LYS+ 99 14.27 +/- 2.33 0.010% * 0.4157% (0.45 0.02 0.02) = 0.000% HG LEU 80 - HN GLN 30 9.87 +/- 0.97 0.071% * 0.0488% (0.05 0.02 0.02) = 0.000% HG LEU 73 - HN LYS+ 99 12.20 +/- 0.69 0.017% * 0.1431% (0.15 0.02 0.02) = 0.000% HB2 LEU 80 - HN GLN 30 11.16 +/- 0.49 0.029% * 0.0588% (0.06 0.02 0.02) = 0.000% HG12 ILE 19 - HN LYS+ 99 17.86 +/- 1.00 0.002% * 0.8315% (0.90 0.02 0.02) = 0.000% QB ALA 110 - HN LYS+ 99 17.97 +/- 0.32 0.002% * 0.7744% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN GLN 30 11.54 +/- 0.36 0.023% * 0.0509% (0.05 0.02 0.02) = 0.000% QB ALA 61 - HN LYS+ 99 17.24 +/- 0.38 0.002% * 0.5624% (0.61 0.02 0.02) = 0.000% HG LEU 80 - HN LYS+ 99 18.71 +/- 1.00 0.001% * 0.7424% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 99 18.78 +/- 0.69 0.001% * 0.7744% (0.84 0.02 0.02) = 0.000% QB LEU 98 - HN GLN 30 11.23 +/- 0.50 0.028% * 0.0345% (0.04 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 99 19.81 +/- 0.98 0.001% * 0.8948% (0.97 0.02 0.02) = 0.000% QG LYS+ 66 - HN LYS+ 99 16.42 +/- 0.49 0.003% * 0.2578% (0.28 0.02 0.02) = 0.000% QB ALA 12 - HN GLN 30 15.25 +/- 3.39 0.035% * 0.0188% (0.02 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 99 22.72 +/- 2.62 0.001% * 0.2862% (0.31 0.02 0.02) = 0.000% QB ALA 61 - HN GLN 30 15.72 +/- 0.59 0.004% * 0.0369% (0.04 0.02 0.02) = 0.000% HB3 LEU 67 - HN GLN 30 16.77 +/- 0.73 0.003% * 0.0273% (0.03 0.02 0.02) = 0.000% QB ALA 110 - HN GLN 30 19.78 +/- 0.41 0.001% * 0.0509% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN GLN 30 23.62 +/- 1.36 0.000% * 0.0528% (0.06 0.02 0.02) = 0.000% QG LYS+ 66 - HN GLN 30 19.34 +/- 0.70 0.001% * 0.0169% (0.02 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 704 (0.72, 8.33, 118.17 ppm): 10 chemical-shift based assignments, quality = 0.787, support = 3.08, residual support = 18.7: QD2 LEU 104 - HN LYS+ 99 3.01 +/- 0.40 87.367% * 46.3542% (0.80 2.96 19.14) = 87.598% kept QD1 LEU 98 - HN LYS+ 99 4.44 +/- 0.22 10.794% * 53.1159% (0.69 3.95 15.41) = 12.401% kept QD1 ILE 19 - HN GLN 30 6.11 +/- 0.57 1.727% * 0.0166% (0.04 0.02 14.95) = 0.001% QD1 ILE 19 - HN LYS+ 99 15.36 +/- 0.69 0.006% * 0.2533% (0.65 0.02 0.02) = 0.000% QD1 LEU 98 - HN GLN 30 11.21 +/- 0.83 0.048% * 0.0177% (0.05 0.02 0.02) = 0.000% QG2 VAL 18 - HN LYS+ 99 15.18 +/- 0.66 0.006% * 0.0872% (0.22 0.02 0.02) = 0.000% QG2 THR 46 - HN LYS+ 99 17.69 +/- 0.45 0.002% * 0.1208% (0.31 0.02 0.02) = 0.000% QG2 VAL 18 - HN GLN 30 11.75 +/- 0.47 0.029% * 0.0057% (0.01 0.02 0.02) = 0.000% QG2 THR 46 - HN GLN 30 13.25 +/- 0.53 0.014% * 0.0079% (0.02 0.02 0.02) = 0.000% QD2 LEU 104 - HN GLN 30 15.54 +/- 0.45 0.005% * 0.0206% (0.05 0.02 0.02) = 0.000% Distance limit 3.69 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 = 0.838, support = 4.07, residual support = 18.6: QD1 LEU 104 - HN LYS+ 99 3.97 +/- 0.39 50.062% * 93.8225% (0.87 4.13 19.14) = 96.373% kept QD1 LEU 73 - HN GLN 30 4.02 +/- 0.37 47.551% * 3.7133% (0.06 2.49 4.87) = 3.623% kept QD1 LEU 73 - HN LYS+ 99 10.56 +/- 0.41 0.143% * 0.4545% (0.87 0.02 0.02) = 0.001% QD1 LEU 63 - HN LYS+ 99 10.70 +/- 0.32 0.127% * 0.4545% (0.87 0.02 0.02) = 0.001% QD2 LEU 80 - HN GLN 30 7.60 +/- 0.42 1.059% * 0.0341% (0.07 0.02 0.02) = 0.001% QD2 LEU 63 - HN LYS+ 99 10.89 +/- 0.93 0.126% * 0.1457% (0.28 0.02 0.02) = 0.000% QG1 VAL 83 - HN GLN 30 7.93 +/- 0.45 0.815% * 0.0142% (0.03 0.02 0.02) = 0.000% QD2 LEU 115 - HN LYS+ 99 14.61 +/- 0.27 0.019% * 0.5228% (1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HN LYS+ 99 15.84 +/- 0.64 0.012% * 0.5193% (0.99 0.02 0.02) = 0.000% QG1 VAL 83 - HN LYS+ 99 13.83 +/- 0.59 0.029% * 0.2154% (0.41 0.02 0.02) = 0.000% QD1 LEU 63 - HN GLN 30 14.23 +/- 0.65 0.023% * 0.0299% (0.06 0.02 0.02) = 0.000% QD1 LEU 104 - HN GLN 30 15.45 +/- 0.65 0.013% * 0.0299% (0.06 0.02 0.02) = 0.000% QD2 LEU 115 - HN GLN 30 18.81 +/- 0.56 0.004% * 0.0343% (0.07 0.02 0.02) = 0.000% QD2 LEU 63 - HN GLN 30 15.35 +/- 0.83 0.015% * 0.0096% (0.02 0.02 0.02) = 0.000% Distance limit 4.02 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 = 4.06, residual support = 11.0: HB3 PHE 97 - HN LEU 98 3.85 +/- 0.28 99.226% * 97.5636% (0.65 4.06 10.97) = 99.995% kept HB2 GLU- 100 - HN LEU 98 9.14 +/- 0.37 0.655% * 0.6658% (0.90 0.02 0.02) = 0.005% QG GLN 32 - HN LEU 98 12.88 +/- 0.81 0.083% * 0.3906% (0.53 0.02 0.02) = 0.000% HB2 GLN 116 - HN LEU 98 16.83 +/- 0.40 0.016% * 0.5945% (0.80 0.02 0.02) = 0.000% QG GLU- 79 - HN LEU 98 18.53 +/- 0.77 0.009% * 0.6201% (0.84 0.02 0.02) = 0.000% HB2 PRO 58 - HN LEU 98 17.83 +/- 0.62 0.011% * 0.1653% (0.22 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.03 A, kept. Peak 708 (1.84, 9.69, 125.68 ppm): 14 chemical-shift based assignments, quality = 0.655, support = 5.23, residual support = 30.5: HB VAL 41 - HN LEU 98 3.45 +/- 0.92 84.461% * 67.3852% (0.65 5.42 30.92) = 94.438% kept HG12 ILE 103 - HN LEU 98 5.88 +/- 0.68 10.994% * 30.4255% (0.80 1.98 23.55) = 5.550% kept HB3 ASP- 105 - HN LEU 98 6.64 +/- 0.22 1.877% * 0.1722% (0.45 0.02 5.86) = 0.005% HB ILE 103 - HN LEU 98 7.47 +/- 0.28 1.115% * 0.2021% (0.53 0.02 23.55) = 0.004% QB LYS+ 106 - HN LEU 98 7.32 +/- 0.47 1.355% * 0.0760% (0.20 0.02 0.02) = 0.002% QB LYS+ 33 - HN LEU 98 11.19 +/- 0.52 0.091% * 0.1311% (0.34 0.02 0.02) = 0.000% QB LYS+ 66 - HN LEU 98 12.43 +/- 0.43 0.042% * 0.1722% (0.45 0.02 0.02) = 0.000% HG LEU 123 - HN LEU 98 14.50 +/- 0.87 0.019% * 0.3766% (0.98 0.02 0.02) = 0.000% HG3 PRO 68 - HN LEU 98 14.29 +/- 2.15 0.032% * 0.2175% (0.57 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 98 20.13 +/- 1.28 0.003% * 0.3766% (0.98 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 98 17.02 +/- 0.36 0.007% * 0.0855% (0.22 0.02 0.02) = 0.000% QB LYS+ 81 - HN LEU 98 19.39 +/- 0.48 0.003% * 0.0855% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 98 22.94 +/- 0.83 0.001% * 0.1870% (0.49 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 98 21.16 +/- 0.63 0.002% * 0.1068% (0.28 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.07 A, kept. Peak 709 (1.41, 9.69, 125.68 ppm): 13 chemical-shift based assignments, quality = 0.835, support = 5.02, residual support = 80.2: O QB LEU 98 - HN LEU 98 2.98 +/- 0.13 96.409% * 97.0349% (0.84 5.02 80.18) = 99.997% kept HB VAL 42 - HN LEU 98 5.31 +/- 0.40 3.422% * 0.0810% (0.18 0.02 0.73) = 0.003% HD3 LYS+ 121 - HN LEU 98 11.08 +/- 1.34 0.060% * 0.4615% (1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HN LEU 98 11.87 +/- 2.23 0.045% * 0.1030% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LEU 98 14.57 +/- 0.72 0.007% * 0.4584% (0.99 0.02 0.02) = 0.000% HG12 ILE 19 - HN LEU 98 14.60 +/- 0.88 0.007% * 0.2992% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 98 12.54 +/- 0.70 0.019% * 0.1030% (0.22 0.02 0.02) = 0.000% QB ALA 110 - HN LEU 98 14.86 +/- 0.33 0.007% * 0.2618% (0.57 0.02 0.02) = 0.000% HB2 LEU 80 - HN LEU 98 16.51 +/- 0.93 0.004% * 0.4533% (0.98 0.02 0.02) = 0.000% QB ALA 61 - HN LEU 98 13.78 +/- 0.40 0.010% * 0.1578% (0.34 0.02 0.02) = 0.000% HG LEU 80 - HN LEU 98 15.48 +/- 0.95 0.005% * 0.2433% (0.53 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 98 20.94 +/- 2.30 0.001% * 0.2618% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LEU 98 17.45 +/- 0.75 0.003% * 0.0810% (0.18 0.02 0.02) = 0.000% Distance limit 3.44 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 = 4.65, residual support = 9.83: QD2 LEU 40 - HN LEU 98 2.91 +/- 0.39 95.540% * 98.3447% (0.97 4.65 9.83) = 99.989% kept QG2 ILE 103 - HN LEU 98 5.86 +/- 0.30 1.808% * 0.3799% (0.87 0.02 23.55) = 0.007% QD1 ILE 103 - HN LEU 98 6.32 +/- 0.78 2.206% * 0.0867% (0.20 0.02 23.55) = 0.002% QD1 LEU 67 - HN LEU 98 9.07 +/- 1.69 0.256% * 0.4143% (0.95 0.02 0.02) = 0.001% QD2 LEU 71 - HN LEU 98 8.75 +/- 0.42 0.163% * 0.1218% (0.28 0.02 0.02) = 0.000% HB VAL 75 - HN LEU 98 12.39 +/- 0.84 0.021% * 0.3180% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN LEU 98 15.14 +/- 0.91 0.006% * 0.3347% (0.76 0.02 0.02) = 0.000% Distance limit 4.03 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 = 0.359, support = 4.59, residual support = 75.8: QD1 LEU 98 - HN LEU 98 3.03 +/- 0.52 70.518% * 70.1343% (0.38 4.77 80.18) = 92.060% kept QG1 VAL 41 - HN LEU 98 3.81 +/- 0.20 19.982% * 17.5245% (0.15 2.90 30.92) = 6.518% kept QG1 VAL 43 - HN LEU 98 4.65 +/- 0.36 7.494% * 9.9837% (0.28 0.92 0.32) = 1.393% kept QD2 LEU 104 - HN LEU 98 5.68 +/- 0.31 1.957% * 0.7769% (0.99 0.02 7.77) = 0.028% QD1 ILE 19 - HN LEU 98 12.80 +/- 0.65 0.015% * 0.7236% (0.92 0.02 0.02) = 0.000% QG2 VAL 18 - HN LEU 98 11.76 +/- 0.62 0.026% * 0.3815% (0.49 0.02 0.02) = 0.000% QG2 THR 46 - HN LEU 98 14.12 +/- 0.48 0.008% * 0.4754% (0.61 0.02 0.02) = 0.000% Distance limit 3.97 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 = 0.22, support = 4.57, residual support = 53.5: QG2 VAL 41 - HN LEU 98 4.23 +/- 0.48 33.832% * 54.3359% (0.28 4.64 30.92) = 50.559% kept QD2 LEU 98 - HN LEU 98 3.80 +/- 0.28 56.247% * 30.3787% (0.15 4.68 80.18) = 46.996% kept QD1 LEU 104 - HN LEU 98 5.47 +/- 0.57 7.233% * 12.0238% (0.31 0.93 7.77) = 2.392% kept QD1 LEU 63 - HN LEU 98 7.52 +/- 0.39 1.062% * 0.7548% (0.90 0.02 0.02) = 0.022% QD1 LEU 73 - HN LEU 98 7.89 +/- 0.42 0.756% * 0.7548% (0.90 0.02 0.02) = 0.016% QD2 LEU 63 - HN LEU 98 8.19 +/- 0.92 0.741% * 0.7030% (0.84 0.02 0.02) = 0.014% QD2 LEU 115 - HN LEU 98 11.73 +/- 0.27 0.066% * 0.4765% (0.57 0.02 0.02) = 0.001% QD2 LEU 80 - HN LEU 98 13.30 +/- 0.65 0.033% * 0.4428% (0.53 0.02 0.02) = 0.000% QD1 LEU 80 - HN LEU 98 13.94 +/- 1.08 0.030% * 0.1299% (0.15 0.02 0.02) = 0.000% Distance limit 3.91 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 = 4.83, residual support = 62.5: O HB2 PHE 97 - HN PHE 97 2.34 +/- 0.35 98.672% * 98.7227% (0.95 4.83 62.53) = 99.997% kept QE LYS+ 106 - HN PHE 97 5.64 +/- 0.76 1.232% * 0.2274% (0.53 0.02 11.25) = 0.003% QE LYS+ 99 - HN PHE 97 9.21 +/- 0.64 0.050% * 0.2622% (0.61 0.02 0.02) = 0.000% HB3 PHE 60 - HN PHE 97 10.81 +/- 0.88 0.021% * 0.1474% (0.34 0.02 0.02) = 0.000% QE LYS+ 102 - HN PHE 97 10.24 +/- 0.52 0.021% * 0.0757% (0.18 0.02 0.02) = 0.000% HB3 TRP 27 - HN PHE 97 14.09 +/- 0.49 0.003% * 0.4171% (0.97 0.02 0.02) = 0.000% QE LYS+ 38 - HN PHE 97 16.97 +/- 0.37 0.001% * 0.1474% (0.34 0.02 0.02) = 0.000% Distance limit 3.50 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 = 45.2: HG2 MET 96 - HN PHE 97 3.80 +/- 0.29 99.945% * 99.4690% (0.73 5.60 45.19) = 100.000% kept HB2 ASP- 62 - HN PHE 97 14.07 +/- 0.43 0.043% * 0.1221% (0.25 0.02 0.02) = 0.000% HB2 PRO 52 - HN PHE 97 17.54 +/- 1.35 0.012% * 0.4090% (0.84 0.02 0.02) = 0.000% Distance limit 4.61 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 = 5.18, residual support = 62.5: O HB3 PHE 97 - HN PHE 97 3.26 +/- 0.41 97.564% * 96.4998% (0.34 5.18 62.53) = 99.992% kept HB VAL 107 - HN PHE 97 6.22 +/- 0.18 2.372% * 0.3037% (0.28 0.02 2.46) = 0.008% HB2 GLU- 100 - HN PHE 97 12.59 +/- 0.48 0.035% * 0.6625% (0.61 0.02 0.02) = 0.000% HB2 GLN 116 - HN PHE 97 14.19 +/- 0.29 0.017% * 0.5317% (0.49 0.02 0.02) = 0.000% QG GLN 32 - HN PHE 97 15.99 +/- 0.89 0.009% * 0.9124% (0.84 0.02 0.02) = 0.000% QG GLU- 79 - HN PHE 97 18.41 +/- 0.75 0.004% * 1.0899% (1.00 0.02 0.02) = 0.000% Distance limit 4.07 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 = 0.576, support = 5.02, residual support = 51.6: HB2 MET 96 - HN PHE 97 4.19 +/- 0.11 72.647% * 35.2409% (0.31 6.07 45.19) = 60.117% kept HB2 ASP- 105 - HN PHE 97 4.96 +/- 0.20 26.828% * 63.3071% (0.98 3.44 61.21) = 39.881% kept HG12 ILE 119 - HN PHE 97 10.25 +/- 0.85 0.388% * 0.1546% (0.41 0.02 0.02) = 0.001% HG2 GLU- 100 - HN PHE 97 13.63 +/- 0.74 0.065% * 0.2873% (0.76 0.02 0.02) = 0.000% HG3 MET 92 - HN PHE 97 15.86 +/- 0.97 0.028% * 0.3371% (0.90 0.02 0.02) = 0.000% HB3 ASP- 76 - HN PHE 97 18.09 +/- 0.55 0.011% * 0.3140% (0.84 0.02 0.02) = 0.000% HB2 GLU- 29 - HN PHE 97 18.79 +/- 0.56 0.009% * 0.3010% (0.80 0.02 0.02) = 0.000% QG GLN 90 - HN PHE 97 16.17 +/- 1.06 0.024% * 0.0580% (0.15 0.02 0.02) = 0.000% Distance limit 4.06 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 = 45.2: HB3 MET 96 - HN PHE 97 4.50 +/- 0.06 99.540% * 91.3870% (0.15 6.07 45.19) = 99.994% kept HB2 MET 92 - HN PHE 97 14.03 +/- 0.66 0.115% * 1.6916% (0.87 0.02 0.02) = 0.002% HB3 GLN 30 - HN PHE 97 13.93 +/- 0.60 0.120% * 1.4161% (0.73 0.02 0.02) = 0.002% HB ILE 56 - HN PHE 97 13.92 +/- 0.44 0.118% * 0.7319% (0.38 0.02 0.02) = 0.001% HB3 PRO 58 - HN PHE 97 16.99 +/- 0.49 0.035% * 1.9115% (0.98 0.02 0.02) = 0.001% HB3 LYS+ 38 - HN PHE 97 15.39 +/- 0.29 0.063% * 1.0260% (0.53 0.02 0.02) = 0.001% HB3 GLU- 14 - HN PHE 97 22.70 +/- 1.88 0.007% * 0.7319% (0.38 0.02 0.02) = 0.000% HG3 MET 11 - HN PHE 97 29.56 +/- 2.94 0.002% * 1.1041% (0.57 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.33 A, kept. Peak 718 (1.00, 8.40, 123.79 ppm): 6 chemical-shift based assignments, quality = 0.628, support = 1.25, residual support = 1.22: QG2 ILE 103 - HN PHE 97 4.05 +/- 0.41 85.511% * 46.9571% (0.61 1.28 1.18) = 86.085% kept QD2 LEU 40 - HN PHE 97 5.64 +/- 0.40 12.927% * 50.1315% (0.76 1.09 1.48) = 13.894% kept QD1 LEU 67 - HN PHE 97 10.49 +/- 2.04 0.638% * 0.8779% (0.73 0.02 0.02) = 0.012% QD1 ILE 119 - HN PHE 97 9.31 +/- 0.96 0.716% * 0.3015% (0.25 0.02 0.02) = 0.005% HB VAL 75 - HN PHE 97 11.83 +/- 0.74 0.163% * 1.1436% (0.95 0.02 0.02) = 0.004% HG3 LYS+ 74 - HN PHE 97 14.79 +/- 0.83 0.045% * 0.5885% (0.49 0.02 0.02) = 0.001% Distance limit 4.10 A violated in 0 structures by 0.07 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 3.49 +/- 0.14 99.625% * 95.7142% (0.24 4.00 11.99) = 99.996% kept HB3 TRP 87 - HN MET 96 9.11 +/- 0.30 0.337% * 1.0876% (0.54 0.02 0.02) = 0.004% HG3 GLN 116 - HN MET 96 15.36 +/- 0.37 0.014% * 0.9351% (0.46 0.02 0.02) = 0.000% HG2 GLN 116 - HN MET 96 14.48 +/- 0.37 0.020% * 0.3802% (0.19 0.02 0.02) = 0.000% HG2 GLU- 25 - HN MET 96 19.08 +/- 0.49 0.004% * 1.8830% (0.93 0.02 0.02) = 0.000% Distance limit 3.95 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 = 4.05, residual support = 115.5: O HB2 MET 96 - HN MET 96 2.68 +/- 0.09 99.835% * 98.0808% (0.94 4.05 115.52) = 100.000% kept HB2 ASP- 105 - HN MET 96 8.21 +/- 0.18 0.123% * 0.2177% (0.42 0.02 0.02) = 0.000% HB VAL 70 - HN MET 96 11.15 +/- 0.48 0.020% * 0.3526% (0.69 0.02 0.02) = 0.000% HB3 ASP- 76 - HN MET 96 13.80 +/- 0.58 0.006% * 0.3335% (0.65 0.02 0.02) = 0.000% QG GLN 17 - HN MET 96 15.00 +/- 0.64 0.003% * 0.3141% (0.61 0.02 0.02) = 0.000% HG2 GLU- 100 - HN MET 96 16.07 +/- 0.70 0.002% * 0.3710% (0.72 0.02 0.02) = 0.000% HG3 MET 92 - HN MET 96 13.17 +/- 0.97 0.009% * 0.0749% (0.15 0.02 0.02) = 0.000% HB2 GLU- 25 - HN MET 96 18.40 +/- 0.39 0.001% * 0.2554% (0.50 0.02 0.02) = 0.000% Distance limit 3.71 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 2.64 +/- 0.11 99.955% * 97.5401% (0.57 3.97 115.52) = 100.000% kept HB2 LEU 40 - HN MET 96 11.30 +/- 0.57 0.018% * 0.7668% (0.89 0.02 0.02) = 0.000% HB VAL 18 - HN MET 96 11.69 +/- 1.34 0.017% * 0.4265% (0.50 0.02 0.02) = 0.000% HB2 LEU 67 - HN MET 96 13.17 +/- 1.43 0.009% * 0.2254% (0.26 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN MET 96 17.19 +/- 0.47 0.001% * 0.6491% (0.76 0.02 0.02) = 0.000% HB3 GLU- 14 - HN MET 96 20.60 +/- 1.84 0.001% * 0.2502% (0.29 0.02 0.02) = 0.000% HG3 MET 11 - HN MET 96 27.75 +/- 2.91 0.000% * 0.1420% (0.17 0.02 0.02) = 0.000% Distance limit 3.50 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 3.54 +/- 0.27 99.370% * 76.2797% (0.19 1.50 16.41) = 99.973% kept HB2 LEU 71 - HN MET 96 9.80 +/- 0.30 0.251% * 4.4580% (0.82 0.02 0.02) = 0.015% HG2 PRO 93 - HN MET 96 10.82 +/- 0.36 0.140% * 2.5016% (0.46 0.02 0.02) = 0.005% QB LYS+ 102 - HN MET 96 12.05 +/- 0.26 0.070% * 3.7319% (0.69 0.02 0.02) = 0.003% QB LYS+ 65 - HN MET 96 14.16 +/- 0.27 0.027% * 4.2927% (0.79 0.02 0.02) = 0.002% HB2 LYS+ 99 - HN MET 96 11.91 +/- 0.58 0.076% * 1.4289% (0.26 0.02 0.02) = 0.001% QB LYS+ 66 - HN MET 96 13.01 +/- 0.47 0.046% * 1.2815% (0.24 0.02 0.02) = 0.001% HB3 GLN 17 - HN MET 96 17.13 +/- 0.58 0.009% * 4.7442% (0.87 0.02 0.02) = 0.001% QD LYS+ 81 - HN MET 96 16.27 +/- 0.82 0.012% * 1.2815% (0.24 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 723 (1.19, 9.32, 123.66 ppm): 6 chemical-shift based assignments, quality = 0.848, support = 1.38, residual support = 1.67: QG2 THR 94 - HN MET 96 3.97 +/- 0.12 99.270% * 94.9589% (0.85 1.38 1.67) = 99.994% kept HB3 LEU 71 - HN MET 96 11.18 +/- 0.35 0.206% * 1.4476% (0.89 0.02 0.02) = 0.003% HG12 ILE 89 - HN MET 96 9.95 +/- 0.28 0.410% * 0.3407% (0.21 0.02 0.02) = 0.001% HB3 LYS+ 112 - HN MET 96 15.60 +/- 0.43 0.028% * 1.3274% (0.82 0.02 0.02) = 0.000% HD2 LYS+ 112 - HN MET 96 16.03 +/- 0.60 0.024% * 1.5000% (0.93 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN MET 96 13.61 +/- 0.39 0.063% * 0.4255% (0.26 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 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 4.00 +/- 0.41 96.864% * 96.6032% (0.76 2.96 16.41) = 99.978% kept QG1 VAL 41 - HN MET 96 8.45 +/- 0.28 1.314% * 0.4949% (0.57 0.02 0.02) = 0.007% QG2 THR 46 - HN MET 96 9.36 +/- 0.54 0.725% * 0.8141% (0.94 0.02 0.02) = 0.006% QG2 VAL 18 - HN MET 96 9.78 +/- 0.54 0.557% * 0.7874% (0.91 0.02 0.02) = 0.005% QD2 LEU 104 - HN MET 96 10.14 +/- 0.23 0.419% * 0.5925% (0.69 0.02 0.02) = 0.003% QD1 ILE 19 - HN MET 96 12.62 +/- 0.53 0.121% * 0.7078% (0.82 0.02 0.02) = 0.001% Distance limit 4.48 A violated in 0 structures by 0.03 A, kept. Peak 725 (0.58, 9.32, 123.66 ppm): 9 chemical-shift based assignments, quality = 0.693, support = 0.0197, residual support = 0.0576: QD1 LEU 63 - HN MET 96 6.17 +/- 0.24 28.657% * 19.4267% (0.85 0.02 0.02) = 50.454% kept QD1 LEU 73 - HN MET 96 7.67 +/- 0.67 8.723% * 19.4267% (0.85 0.02 0.02) = 15.358% kept QD2 LEU 98 - HN MET 96 6.03 +/- 0.32 33.633% * 3.3423% (0.15 0.02 0.39) = 10.188% kept QD2 LEU 63 - HN MET 96 8.10 +/- 0.40 5.708% * 18.0932% (0.79 0.02 0.02) = 9.359% kept QG2 VAL 41 - HN MET 96 6.91 +/- 0.58 16.648% * 6.0227% (0.26 0.02 0.02) = 9.087% kept QD2 LEU 115 - HN MET 96 9.10 +/- 0.24 2.790% * 12.2638% (0.54 0.02 0.02) = 3.101% kept QD2 LEU 80 - HN MET 96 10.70 +/- 0.59 1.110% * 11.3966% (0.50 0.02 0.02) = 1.146% kept QD1 LEU 104 - HN MET 96 10.06 +/- 0.56 1.579% * 6.6858% (0.29 0.02 0.02) = 0.957% QD1 LEU 80 - HN MET 96 10.94 +/- 1.18 1.153% * 3.3423% (0.15 0.02 0.02) = 0.349% Distance limit 4.42 A violated in 9 structures by 0.60 A, eliminated. Peak unassigned. Peak 726 (0.10, 9.32, 123.66 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 0.02, residual support = 0.02: QD1 ILE 89 - HN MET 96 6.64 +/- 0.42 58.047% * 55.1266% (0.72 0.02 0.02) = 78.010% kept QG2 VAL 83 - HN MET 96 8.08 +/- 0.56 19.427% * 35.1112% (0.46 0.02 0.02) = 16.629% kept QD2 LEU 31 - HN MET 96 7.90 +/- 0.80 22.526% * 9.7622% (0.13 0.02 0.02) = 5.361% kept Distance limit 4.28 A violated in 20 structures by 1.74 A, eliminated. Peak unassigned. Peak 727 (3.21, 9.87, 125.46 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 3.86, residual support = 73.5: O HB2 PHE 95 - HN PHE 95 2.46 +/- 0.09 100.000% *100.0000% (0.87 3.86 73.52) = 100.000% kept Distance limit 3.86 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 3.64 +/- 0.06 99.934% * 99.3266% (0.98 4.20 73.52) = 100.000% kept HG2 GLN 116 - HN PHE 95 12.47 +/- 0.48 0.064% * 0.4569% (0.95 0.02 0.02) = 0.000% HG2 GLU- 25 - HN PHE 95 22.48 +/- 0.48 0.002% * 0.2165% (0.45 0.02 0.02) = 0.000% Distance limit 4.34 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 = 45.6: HB VAL 107 - HN PHE 95 3.41 +/- 0.28 98.960% * 98.3863% (0.99 3.24 45.63) = 99.996% kept HB3 PHE 45 - HN PHE 95 7.65 +/- 0.52 0.867% * 0.4208% (0.69 0.02 1.89) = 0.004% QE LYS+ 112 - HN PHE 95 10.18 +/- 0.65 0.158% * 0.4208% (0.69 0.02 0.02) = 0.001% QG GLU- 79 - HN PHE 95 16.12 +/- 0.76 0.010% * 0.2299% (0.38 0.02 0.02) = 0.000% QG GLN 32 - HN PHE 95 19.39 +/- 1.01 0.004% * 0.4208% (0.69 0.02 0.02) = 0.000% HG2 GLU- 29 - HN PHE 95 22.12 +/- 0.70 0.002% * 0.1212% (0.20 0.02 0.02) = 0.000% Distance limit 4.15 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 = 0.839, support = 4.06, residual support = 15.6: QG2 THR 94 - HN PHE 95 2.22 +/- 0.16 85.197% * 78.8067% (0.87 4.04 14.24) = 95.759% kept QG2 VAL 107 - HN PHE 95 3.11 +/- 0.35 14.783% * 20.1130% (0.20 4.52 45.63) = 4.241% kept HG13 ILE 103 - HN PHE 95 9.59 +/- 0.57 0.014% * 0.2729% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 112 - HN PHE 95 12.36 +/- 0.47 0.003% * 0.4035% (0.90 0.02 0.02) = 0.000% HD2 LYS+ 112 - HN PHE 95 13.17 +/- 0.65 0.002% * 0.2190% (0.49 0.02 0.02) = 0.000% HB3 LEU 71 - HN PHE 95 15.21 +/- 0.40 0.001% * 0.1850% (0.41 0.02 0.02) = 0.000% Distance limit 3.46 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 2.58 +/- 0.16 99.892% * 93.8033% (0.65 3.08 25.30) = 100.000% kept HD2 PRO 52 - HN THR 94 9.11 +/- 0.86 0.060% * 0.3212% (0.34 0.02 0.02) = 0.000% QB SER 48 - HN THR 94 11.57 +/- 0.31 0.014% * 0.7197% (0.76 0.02 0.02) = 0.000% QB SER 85 - HN THR 94 13.00 +/- 0.22 0.007% * 0.9089% (0.97 0.02 0.02) = 0.000% HA2 GLY 51 - HN THR 94 12.37 +/- 0.38 0.009% * 0.4584% (0.49 0.02 0.02) = 0.000% HA ALA 88 - HN THR 94 11.99 +/- 0.39 0.010% * 0.1649% (0.18 0.02 0.02) = 0.000% QB SER 117 - HN THR 94 13.62 +/- 0.51 0.005% * 0.2348% (0.25 0.02 0.02) = 0.000% HA ALA 120 - HN THR 94 18.05 +/- 0.45 0.001% * 0.8909% (0.95 0.02 0.02) = 0.000% HA LYS+ 65 - HN THR 94 18.29 +/- 0.45 0.001% * 0.8694% (0.92 0.02 0.02) = 0.000% HA LYS+ 121 - HN THR 94 18.26 +/- 0.40 0.001% * 0.5332% (0.57 0.02 0.02) = 0.000% HA2 GLY 16 - HN THR 94 21.49 +/- 0.67 0.000% * 0.9089% (0.97 0.02 0.02) = 0.000% HA GLN 32 - HN THR 94 20.64 +/- 0.73 0.000% * 0.1864% (0.20 0.02 0.02) = 0.000% Distance limit 3.80 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 = 27.1: HB2 PHE 45 - HN THR 94 2.53 +/- 0.29 99.976% * 98.8926% (0.95 2.96 27.09) = 100.000% kept QE LYS+ 111 - HN THR 94 11.38 +/- 0.35 0.014% * 0.7071% (1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HN THR 94 12.06 +/- 0.69 0.010% * 0.4003% (0.57 0.02 0.02) = 0.000% Distance limit 3.92 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 = 27.1: HB3 PHE 45 - HN THR 94 3.99 +/- 0.38 96.436% * 91.6934% (0.57 1.50 27.09) = 99.977% kept HB VAL 107 - HN THR 94 7.37 +/- 0.28 2.690% * 0.4274% (0.20 0.02 0.02) = 0.013% QE LYS+ 112 - HN THR 94 11.02 +/- 0.75 0.258% * 1.2226% (0.57 0.02 0.02) = 0.004% HG3 MET 96 - HN THR 94 9.86 +/- 0.23 0.475% * 0.6004% (0.28 0.02 1.67) = 0.003% HB3 ASP- 86 - HN THR 94 13.26 +/- 0.27 0.081% * 2.1403% (0.99 0.02 0.02) = 0.002% HB3 ASP- 62 - HN THR 94 14.20 +/- 0.48 0.053% * 1.4833% (0.69 0.02 0.02) = 0.001% HG2 GLU- 29 - HN THR 94 21.28 +/- 0.71 0.005% * 2.1403% (0.99 0.02 0.02) = 0.000% HG2 GLU- 36 - HN THR 94 24.28 +/- 0.94 0.002% * 0.2922% (0.14 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.03 A, kept. Peak 734 (2.06, 8.03, 115.19 ppm): 11 chemical-shift based assignments, quality = 0.98, support = 4.36, residual support = 15.5: O HB2 PRO 93 - HN THR 94 4.04 +/- 0.04 91.836% * 97.8225% (0.98 4.36 15.46) = 99.973% kept HB VAL 108 - HN THR 94 6.73 +/- 1.08 6.796% * 0.3145% (0.69 0.02 0.02) = 0.024% HG3 PRO 52 - HN THR 94 9.13 +/- 1.59 1.037% * 0.1882% (0.41 0.02 0.02) = 0.002% HB2 ARG+ 54 - HN THR 94 12.88 +/- 0.55 0.092% * 0.3499% (0.76 0.02 0.02) = 0.000% HG2 PRO 58 - HN THR 94 12.06 +/- 0.63 0.137% * 0.1882% (0.41 0.02 0.02) = 0.000% HB ILE 119 - HN THR 94 14.25 +/- 0.66 0.050% * 0.2053% (0.45 0.02 0.02) = 0.000% HB2 GLN 30 - HN THR 94 15.90 +/- 0.87 0.026% * 0.2053% (0.45 0.02 0.02) = 0.000% HG3 GLN 30 - HN THR 94 17.20 +/- 1.33 0.018% * 0.0906% (0.20 0.02 0.02) = 0.000% HB2 GLU- 14 - HN THR 94 23.37 +/- 1.82 0.003% * 0.2229% (0.49 0.02 0.02) = 0.000% HB3 GLU- 100 - HN THR 94 22.24 +/- 0.34 0.003% * 0.1718% (0.38 0.02 0.02) = 0.000% HG2 MET 11 - HN THR 94 30.28 +/- 2.93 0.001% * 0.2409% (0.53 0.02 0.02) = 0.000% Distance limit 4.23 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 = 0.884, support = 2.71, residual support = 15.0: O HB3 PRO 93 - HN THR 94 3.75 +/- 0.05 90.054% * 70.3740% (0.90 2.74 15.46) = 96.792% kept HB3 ASP- 44 - HN THR 94 5.71 +/- 0.51 8.336% * 25.1135% (0.49 1.80 0.02) = 3.197% kept QB ALA 84 - HN THR 94 8.12 +/- 0.26 0.899% * 0.4976% (0.87 0.02 0.02) = 0.007% HG3 LYS+ 106 - HN THR 94 11.19 +/- 0.63 0.139% * 0.4976% (0.87 0.02 0.02) = 0.001% HG LEU 98 - HN THR 94 12.28 +/- 0.41 0.075% * 0.4384% (0.76 0.02 0.02) = 0.000% HB VAL 42 - HN THR 94 11.92 +/- 0.21 0.088% * 0.3248% (0.57 0.02 0.02) = 0.000% HB3 LEU 73 - HN THR 94 12.37 +/- 0.54 0.073% * 0.3711% (0.65 0.02 0.02) = 0.000% HB3 LEU 80 - HN THR 94 11.29 +/- 1.38 0.154% * 0.1595% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN THR 94 13.17 +/- 0.43 0.049% * 0.4384% (0.76 0.02 0.02) = 0.000% HB2 LEU 63 - HN THR 94 11.71 +/- 0.33 0.099% * 0.2153% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN THR 94 17.60 +/- 1.03 0.009% * 0.3248% (0.57 0.02 0.02) = 0.000% QB ALA 124 - HN THR 94 20.04 +/- 0.60 0.004% * 0.3711% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN THR 94 20.42 +/- 0.83 0.004% * 0.3940% (0.69 0.02 0.02) = 0.000% HB2 LEU 31 - HN THR 94 16.69 +/- 0.75 0.012% * 0.1005% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN THR 94 20.52 +/- 0.86 0.003% * 0.2792% (0.49 0.02 0.02) = 0.000% QB ALA 12 - HN THR 94 24.03 +/- 2.54 0.002% * 0.1005% (0.18 0.02 0.02) = 0.000% Distance limit 3.93 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 3.68 +/- 0.12 98.901% * 94.3549% (0.34 3.52 25.30) = 99.986% kept HG12 ILE 89 - HN THR 94 8.20 +/- 0.32 0.821% * 1.2019% (0.76 0.02 5.50) = 0.011% HG3 LYS+ 111 - HN THR 94 10.60 +/- 0.45 0.184% * 1.3137% (0.84 0.02 0.02) = 0.003% HD2 LYS+ 112 - HN THR 94 14.26 +/- 0.79 0.032% * 1.1420% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 112 - HN THR 94 13.83 +/- 0.57 0.038% * 0.4854% (0.31 0.02 0.02) = 0.000% HB3 LEU 71 - HN THR 94 16.54 +/- 0.60 0.013% * 1.2594% (0.80 0.02 0.02) = 0.000% HG LEU 71 - HN THR 94 16.79 +/- 0.88 0.012% * 0.2427% (0.15 0.02 0.02) = 0.000% Distance limit 4.22 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 = 0.897, support = 0.75, residual support = 5.5: QG2 ILE 89 - HN THR 94 4.43 +/- 0.17 99.291% * 99.1801% (0.90 0.75 5.50) = 99.994% kept QG1 VAL 83 - HN THR 94 10.16 +/- 0.35 0.709% * 0.8199% (0.28 0.02 0.02) = 0.006% Distance limit 4.37 A violated in 0 structures by 0.10 A, kept. Peak 738 (2.27, 8.46, 118.59 ppm): 9 chemical-shift based assignments, quality = 0.203, support = 3.75, residual support = 57.8: HG3 MET 92 - HN MET 92 3.59 +/- 0.77 92.535% * 40.3551% (0.14 4.04 63.71) = 90.792% kept QG GLN 90 - HN MET 92 6.84 +/- 1.17 7.307% * 51.8002% (0.87 0.81 0.02) = 9.202% kept HB2 ASP- 44 - HN MET 92 12.08 +/- 1.16 0.129% * 1.4458% (0.98 0.02 0.02) = 0.005% HB3 PHE 72 - HN MET 92 18.35 +/- 1.52 0.010% * 1.3616% (0.92 0.02 0.02) = 0.000% HG12 ILE 119 - HN MET 92 17.10 +/- 0.54 0.013% * 0.7760% (0.53 0.02 0.02) = 0.000% QG GLU- 15 - HN MET 92 24.44 +/- 1.75 0.002% * 1.4750% (1.00 0.02 0.02) = 0.000% QG GLU- 14 - HN MET 92 24.83 +/- 2.01 0.002% * 1.4234% (0.97 0.02 0.02) = 0.000% HB2 GLU- 29 - HN MET 92 23.25 +/- 2.03 0.002% * 0.2919% (0.20 0.02 0.02) = 0.000% QB MET 11 - HN MET 92 31.35 +/- 2.99 0.000% * 1.0710% (0.73 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.04 A, kept. Peak 739 (1.89, 8.46, 118.59 ppm): 11 chemical-shift based assignments, quality = 0.998, support = 3.94, residual support = 63.7: O HB2 MET 92 - HN MET 92 2.85 +/- 0.39 98.547% * 97.6996% (1.00 3.94 63.71) = 99.998% kept HB3 GLN 90 - HN MET 92 6.47 +/- 0.70 1.273% * 0.0871% (0.18 0.02 0.02) = 0.001% HB ILE 56 - HN MET 92 9.94 +/- 1.06 0.079% * 0.3218% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HN MET 92 11.04 +/- 1.84 0.066% * 0.1107% (0.22 0.02 0.02) = 0.000% QB LYS+ 106 - HN MET 92 11.38 +/- 0.27 0.031% * 0.1240% (0.25 0.02 0.02) = 0.000% HB3 PRO 58 - HN MET 92 17.72 +/- 0.64 0.002% * 0.4800% (0.97 0.02 0.02) = 0.000% HB3 GLN 30 - HN MET 92 19.72 +/- 1.81 0.001% * 0.4705% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN MET 92 29.01 +/- 0.80 0.000% * 0.3983% (0.80 0.02 0.02) = 0.000% QB LYS+ 33 - HN MET 92 22.43 +/- 1.52 0.001% * 0.0673% (0.14 0.02 0.02) = 0.000% HB3 GLU- 14 - HN MET 92 28.01 +/- 2.52 0.000% * 0.0871% (0.18 0.02 0.02) = 0.000% HG3 MET 11 - HN MET 92 34.95 +/- 3.43 0.000% * 0.1535% (0.31 0.02 0.02) = 0.000% Distance limit 3.43 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 = 0.566, support = 4.25, residual support = 63.7: O HB3 MET 92 - HN MET 92 3.63 +/- 0.30 88.685% * 95.9512% (0.57 4.25 63.71) = 99.972% kept HB ILE 89 - HN MET 92 6.65 +/- 1.50 7.962% * 0.1989% (0.25 0.02 0.02) = 0.019% HG3 PRO 93 - HN MET 92 6.61 +/- 0.27 2.824% * 0.1579% (0.20 0.02 1.31) = 0.005% QG1 ILE 56 - HN MET 92 8.99 +/- 0.56 0.430% * 0.6096% (0.76 0.02 0.02) = 0.003% QD LYS+ 106 - HN MET 92 12.94 +/- 0.76 0.046% * 0.7154% (0.90 0.02 0.02) = 0.000% HB2 LEU 73 - HN MET 92 15.66 +/- 1.51 0.020% * 0.5793% (0.73 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN MET 92 13.89 +/- 1.40 0.030% * 0.3576% (0.45 0.02 0.02) = 0.000% QD LYS+ 99 - HN MET 92 22.72 +/- 0.50 0.002% * 0.7364% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN MET 92 23.29 +/- 0.60 0.001% * 0.5161% (0.65 0.02 0.02) = 0.000% HB2 LEU 123 - HN MET 92 25.00 +/- 0.49 0.001% * 0.1776% (0.22 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.01 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 2.86 +/- 0.82 98.974% * 96.6979% (1.00 3.55 14.19) = 99.996% kept QG2 ILE 56 - HN MET 92 7.69 +/- 0.89 0.912% * 0.3753% (0.69 0.02 0.02) = 0.004% HG2 LYS+ 74 - HN MET 92 12.10 +/- 1.59 0.089% * 0.3534% (0.65 0.02 0.02) = 0.000% QG2 THR 23 - HN MET 92 15.90 +/- 1.75 0.015% * 0.1081% (0.20 0.02 0.02) = 0.000% QB ALA 34 - HN MET 92 18.76 +/- 1.01 0.004% * 0.2659% (0.49 0.02 0.02) = 0.000% QG2 THR 39 - HN MET 92 21.10 +/- 0.86 0.002% * 0.5451% (1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HN MET 92 21.71 +/- 1.47 0.002% * 0.4739% (0.87 0.02 0.02) = 0.000% HG LEU 71 - HN MET 92 22.05 +/- 1.39 0.001% * 0.3313% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN MET 92 25.08 +/- 0.81 0.001% * 0.3753% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN MET 92 30.45 +/- 0.81 0.000% * 0.4739% (0.87 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.15 A, kept. Peak 742 (3.88, 7.72, 122.85 ppm): 12 chemical-shift based assignments, quality = 0.607, support = 2.49, residual support = 7.87: HA ILE 89 - HN ALA 91 3.74 +/- 0.63 98.711% * 96.1985% (0.61 2.49 7.87) = 99.999% kept HB3 SER 82 - HN TRP 27 8.80 +/- 0.80 1.093% * 0.0276% (0.02 0.02 0.02) = 0.000% HB3 SER 82 - HN ALA 91 13.16 +/- 0.25 0.071% * 0.2233% (0.18 0.02 0.02) = 0.000% HB THR 118 - HN ALA 91 18.06 +/- 0.84 0.009% * 1.2061% (0.95 0.02 0.02) = 0.000% HB THR 39 - HN TRP 27 14.61 +/- 0.54 0.039% * 0.0706% (0.06 0.02 0.02) = 0.000% HB3 SER 37 - HN TRP 27 15.48 +/- 0.38 0.028% * 0.0956% (0.07 0.02 0.02) = 0.000% HA ILE 89 - HN TRP 27 16.02 +/- 0.56 0.021% * 0.0956% (0.07 0.02 0.02) = 0.000% QB SER 13 - HN TRP 27 17.04 +/- 2.81 0.023% * 0.0648% (0.05 0.02 0.02) = 0.000% HB THR 39 - HN ALA 91 25.40 +/- 1.26 0.001% * 0.5716% (0.45 0.02 0.02) = 0.000% HB3 SER 37 - HN ALA 91 28.05 +/- 1.16 0.001% * 0.7733% (0.61 0.02 0.02) = 0.000% HB THR 118 - HN TRP 27 22.39 +/- 0.50 0.003% * 0.1490% (0.12 0.02 0.02) = 0.000% QB SER 13 - HN ALA 91 28.43 +/- 2.12 0.001% * 0.5241% (0.41 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 1 structures by 0.24 A, kept. Peak 743 (2.17, 7.72, 122.85 ppm): 14 chemical-shift based assignments, quality = 0.726, support = 4.96, residual support = 31.9: HB2 GLN 90 - HN ALA 91 3.82 +/- 0.80 62.515% * 98.1074% (0.73 4.96 31.92) = 99.980% kept HG3 GLU- 29 - HN TRP 27 5.47 +/- 0.39 8.968% * 0.0603% (0.11 0.02 0.02) = 0.009% HB3 GLU- 29 - HN TRP 27 5.54 +/- 0.94 12.274% * 0.0354% (0.07 0.02 0.02) = 0.007% HB2 GLU- 25 - HN TRP 27 4.95 +/- 0.13 15.652% * 0.0133% (0.02 0.02 0.12) = 0.003% HB3 GLU- 79 - HN ALA 91 12.57 +/- 0.63 0.062% * 0.1077% (0.20 0.02 0.02) = 0.000% HB3 GLU- 79 - HN TRP 27 8.98 +/- 0.79 0.458% * 0.0133% (0.02 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ALA 91 22.59 +/- 0.81 0.002% * 0.4883% (0.90 0.02 0.02) = 0.000% QB GLU- 36 - HN TRP 27 12.87 +/- 0.45 0.051% * 0.0168% (0.03 0.02 0.02) = 0.000% HB3 GLU- 29 - HN ALA 91 22.77 +/- 1.24 0.002% * 0.2864% (0.53 0.02 0.02) = 0.000% HB2 GLN 90 - HN TRP 27 18.09 +/- 0.69 0.007% * 0.0488% (0.09 0.02 0.02) = 0.000% HB2 GLU- 25 - HN ALA 91 20.57 +/- 0.71 0.003% * 0.1077% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN TRP 27 19.60 +/- 0.26 0.004% * 0.0636% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN ALA 91 30.20 +/- 1.28 0.000% * 0.5150% (0.95 0.02 0.02) = 0.000% QB GLU- 36 - HN ALA 91 25.87 +/- 1.06 0.001% * 0.1358% (0.25 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.20 A, kept. Peak 744 (1.86, 7.72, 122.85 ppm): 28 chemical-shift based assignments, quality = 0.991, support = 4.96, residual support = 31.9: HB3 GLN 90 - HN ALA 91 3.24 +/- 0.80 83.235% * 96.1710% (0.99 4.96 31.92) = 99.991% kept HB2 MET 92 - HN ALA 91 5.32 +/- 1.20 7.425% * 0.0603% (0.15 0.02 14.19) = 0.006% QB LYS+ 81 - HN ALA 91 8.87 +/- 0.58 0.283% * 0.3774% (0.97 0.02 0.02) = 0.001% HB3 GLN 30 - HN TRP 27 5.32 +/- 0.49 8.488% * 0.0120% (0.03 0.02 0.02) = 0.001% QB LYS+ 106 - HN ALA 91 12.20 +/- 1.01 0.079% * 0.3700% (0.95 0.02 0.02) = 0.000% QB LYS+ 33 - HN TRP 27 9.56 +/- 0.70 0.226% * 0.0483% (0.12 0.02 0.02) = 0.000% HB ILE 56 - HN ALA 91 12.70 +/- 0.96 0.043% * 0.2214% (0.57 0.02 0.02) = 0.000% HB3 PRO 52 - HN ALA 91 11.23 +/- 1.32 0.091% * 0.0975% (0.25 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ALA 91 15.23 +/- 0.84 0.013% * 0.3774% (0.97 0.02 0.02) = 0.000% QB LYS+ 81 - HN TRP 27 11.40 +/- 0.46 0.071% * 0.0466% (0.12 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 91 18.94 +/- 1.29 0.005% * 0.3700% (0.95 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ALA 91 19.23 +/- 1.13 0.004% * 0.3833% (0.98 0.02 0.02) = 0.000% QB LYS+ 33 - HN ALA 91 22.49 +/- 1.01 0.002% * 0.3911% (1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HN ALA 91 19.57 +/- 1.06 0.004% * 0.0975% (0.25 0.02 0.02) = 0.000% QB LYS+ 106 - HN TRP 27 16.42 +/- 0.62 0.008% * 0.0457% (0.12 0.02 0.02) = 0.000% HB3 GLN 90 - HN TRP 27 18.38 +/- 0.49 0.005% * 0.0479% (0.12 0.02 0.02) = 0.000% HB ILE 103 - HN TRP 27 18.82 +/- 0.69 0.004% * 0.0457% (0.12 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 91 28.70 +/- 1.75 0.000% * 0.3610% (0.92 0.02 0.02) = 0.000% HB3 ASP- 105 - HN TRP 27 20.51 +/- 0.47 0.002% * 0.0474% (0.12 0.02 0.02) = 0.000% HG3 PRO 68 - HN TRP 27 22.14 +/- 0.74 0.001% * 0.0446% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN TRP 27 19.52 +/- 0.30 0.003% * 0.0199% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ALA 91 29.38 +/- 1.35 0.000% * 0.1608% (0.41 0.02 0.02) = 0.000% HG LEU 123 - HN ALA 91 26.45 +/- 0.75 0.001% * 0.0975% (0.25 0.02 0.02) = 0.000% HB ILE 56 - HN TRP 27 20.80 +/- 0.80 0.002% * 0.0274% (0.07 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN TRP 27 23.11 +/- 1.54 0.001% * 0.0466% (0.12 0.02 0.02) = 0.000% HB2 MET 92 - HN TRP 27 19.40 +/- 1.38 0.002% * 0.0075% (0.02 0.02 0.02) = 0.000% HB3 PRO 52 - HN TRP 27 23.13 +/- 0.91 0.001% * 0.0120% (0.03 0.02 0.02) = 0.000% HG LEU 123 - HN TRP 27 26.14 +/- 1.13 0.000% * 0.0120% (0.03 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.15 A, kept. Peak 745 (1.26, 7.72, 122.85 ppm): 20 chemical-shift based assignments, quality = 0.923, support = 3.62, residual support = 14.1: O QB ALA 91 - HN ALA 91 2.48 +/- 0.21 98.655% * 96.2076% (0.92 3.62 14.14) = 99.999% kept QG2 THR 23 - HN TRP 27 5.53 +/- 0.41 1.222% * 0.0293% (0.05 0.02 2.14) = 0.000% QG2 ILE 56 - HN ALA 91 9.86 +/- 0.93 0.029% * 0.5322% (0.92 0.02 0.02) = 0.000% QB ALA 34 - HN TRP 27 9.87 +/- 0.30 0.028% * 0.0544% (0.09 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN ALA 91 13.11 +/- 1.33 0.005% * 0.2164% (0.38 0.02 0.02) = 0.000% HG13 ILE 19 - HN TRP 27 10.55 +/- 0.42 0.019% * 0.0432% (0.07 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 91 14.94 +/- 0.81 0.002% * 0.2370% (0.41 0.02 0.02) = 0.000% HG LEU 71 - HN TRP 27 11.05 +/- 0.93 0.015% * 0.0243% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN TRP 27 11.29 +/- 0.47 0.013% * 0.0267% (0.05 0.02 0.02) = 0.000% QG2 THR 39 - HN TRP 27 13.54 +/- 0.49 0.004% * 0.0658% (0.11 0.02 0.02) = 0.000% QB ALA 34 - HN ALA 91 18.95 +/- 0.97 0.001% * 0.4406% (0.76 0.02 0.02) = 0.000% QG2 ILE 56 - HN TRP 27 15.53 +/- 1.30 0.002% * 0.0658% (0.11 0.02 0.02) = 0.000% QB ALA 91 - HN TRP 27 15.67 +/- 0.54 0.002% * 0.0658% (0.11 0.02 0.02) = 0.000% QG2 THR 39 - HN ALA 91 21.78 +/- 1.07 0.000% * 0.5322% (0.92 0.02 0.02) = 0.000% HG13 ILE 19 - HN ALA 91 22.35 +/- 0.91 0.000% * 0.3497% (0.61 0.02 0.02) = 0.000% HG LEU 71 - HN ALA 91 22.50 +/- 1.55 0.000% * 0.1966% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN TRP 27 19.63 +/- 0.35 0.000% * 0.0711% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ALA 91 25.78 +/- 1.40 0.000% * 0.2370% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ALA 91 30.65 +/- 1.50 0.000% * 0.5752% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN TRP 27 19.56 +/- 0.87 0.000% * 0.0293% (0.05 0.02 0.02) = 0.000% Distance limit 3.19 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 = 0.33, support = 0.0197, residual support = 0.0197: HG2 GLU- 36 - HE22 GLN 32 8.03 +/- 1.33 71.945% * 7.7282% (0.20 0.02 0.02) = 52.590% kept HB3 TRP 87 - HE22 GLN 90 10.08 +/- 1.66 26.082% * 18.6359% (0.49 0.02 0.02) = 45.975% kept HG3 MET 96 - HE22 GLN 90 18.41 +/- 1.46 0.535% * 11.8170% (0.31 0.02 0.02) = 0.598% HG3 MET 96 - HE22 GLN 32 18.86 +/- 1.60 0.980% * 4.5337% (0.12 0.02 0.02) = 0.420% HB3 TRP 87 - HE22 GLN 32 21.56 +/- 1.66 0.360% * 7.1499% (0.19 0.02 0.02) = 0.244% HG3 GLN 116 - HE22 GLN 90 27.59 +/- 1.99 0.058% * 21.6759% (0.57 0.02 0.02) = 0.119% HG2 GLU- 36 - HE22 GLN 90 31.52 +/- 1.82 0.021% * 20.1433% (0.53 0.02 0.02) = 0.041% HG3 GLN 116 - HE22 GLN 32 33.87 +/- 1.00 0.018% * 8.3162% (0.22 0.02 0.02) = 0.014% Distance limit 5.50 A violated in 18 structures by 2.02 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 = 159.5: O HA LYS+ 102 - HN LYS+ 102 2.93 +/- 0.00 99.985% * 96.9753% (0.18 5.16 159.55) = 100.000% kept HA LEU 71 - HN LYS+ 102 13.21 +/- 1.36 0.014% * 0.8826% (0.41 0.02 0.02) = 0.000% HA ALA 20 - HN LYS+ 102 20.54 +/- 1.19 0.001% * 2.1421% (1.00 0.02 0.02) = 0.000% Distance limit 3.85 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 = 3.12, residual support = 12.5: O HA1 GLY 101 - HN LYS+ 102 3.25 +/- 0.16 99.845% * 96.2152% (0.61 3.12 12.48) = 99.999% kept HA ALA 34 - HN LYS+ 102 10.19 +/- 1.21 0.120% * 0.4179% (0.41 0.02 0.02) = 0.001% HA ASN 28 - HN LYS+ 102 13.56 +/- 1.30 0.020% * 0.2535% (0.25 0.02 0.02) = 0.000% HA THR 26 - HN LYS+ 102 19.10 +/- 1.29 0.002% * 1.0076% (0.99 0.02 0.02) = 0.000% HA GLU- 114 - HN LYS+ 102 18.89 +/- 0.54 0.003% * 0.7769% (0.76 0.02 0.02) = 0.000% HA LEU 115 - HN LYS+ 102 17.28 +/- 0.42 0.005% * 0.2827% (0.28 0.02 0.02) = 0.000% HA ILE 19 - HN LYS+ 102 20.19 +/- 1.30 0.002% * 0.3138% (0.31 0.02 0.02) = 0.000% HA GLU- 25 - HN LYS+ 102 19.28 +/- 1.35 0.002% * 0.1569% (0.15 0.02 0.02) = 0.000% HA CYS 53 - HN LYS+ 102 23.89 +/- 0.79 0.001% * 0.5756% (0.57 0.02 0.02) = 0.000% Distance limit 4.05 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 = 3.12, residual support = 12.5: O HA2 GLY 101 - HN LYS+ 102 3.25 +/- 0.48 99.990% * 97.9751% (0.28 3.12 12.48) = 100.000% kept HB2 TRP 27 - HN LYS+ 102 16.67 +/- 1.30 0.009% * 1.0124% (0.45 0.02 0.02) = 0.000% HD2 PRO 93 - HN LYS+ 102 22.92 +/- 0.43 0.001% * 1.0124% (0.45 0.02 0.02) = 0.000% Distance limit 4.13 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 = 0.785, support = 0.02, residual support = 0.02: QB GLU- 114 - HN LYS+ 102 16.34 +/- 0.67 21.207% * 12.0512% (0.84 0.02 0.02) = 25.247% kept QB GLU- 15 - HN LYS+ 102 18.45 +/- 2.36 12.716% * 13.6482% (0.95 0.02 0.02) = 17.144% kept HB ILE 19 - HN LYS+ 102 17.40 +/- 1.33 14.667% * 11.0262% (0.76 0.02 0.02) = 15.976% kept HG2 PRO 68 - HN LYS+ 102 18.57 +/- 1.96 11.831% * 9.9106% (0.69 0.02 0.02) = 11.584% kept HB3 PRO 68 - HN LYS+ 102 18.73 +/- 1.31 9.561% * 8.7509% (0.61 0.02 0.02) = 8.266% kept HG3 GLN 30 - HN LYS+ 102 16.70 +/- 1.25 18.885% * 3.5976% (0.25 0.02 0.02) = 6.712% kept HB3 GLU- 25 - HN LYS+ 102 21.41 +/- 1.42 4.250% * 14.4279% (1.00 0.02 0.02) = 6.058% kept HB2 LYS+ 111 - HN LYS+ 102 21.73 +/- 0.64 3.788% * 12.9393% (0.90 0.02 0.02) = 4.842% kept HB2 GLN 17 - HN LYS+ 102 22.50 +/- 1.29 3.094% * 13.6482% (0.95 0.02 0.02) = 4.172% kept Distance limit 4.29 A violated in 20 structures by 8.22 A, eliminated. Peak unassigned. Peak 752 (1.81, 7.76, 120.90 ppm): 10 chemical-shift based assignments, quality = 0.98, support = 4.66, residual support = 159.5: O QB LYS+ 102 - HN LYS+ 102 2.51 +/- 0.13 98.776% * 97.6598% (0.98 4.66 159.55) = 99.997% kept HB VAL 41 - HN LYS+ 102 6.41 +/- 1.38 0.573% * 0.2592% (0.61 0.02 0.02) = 0.002% HG12 ILE 103 - HN LYS+ 102 5.89 +/- 0.33 0.628% * 0.1916% (0.45 0.02 22.45) = 0.001% HB2 LEU 71 - HN LYS+ 102 10.73 +/- 1.54 0.021% * 0.3832% (0.90 0.02 0.02) = 0.000% QB LYS+ 66 - HN LYS+ 102 16.80 +/- 0.61 0.001% * 0.3422% (0.80 0.02 0.02) = 0.000% QB LYS+ 65 - HN LYS+ 102 19.95 +/- 0.71 0.000% * 0.3945% (0.92 0.02 0.02) = 0.000% HG2 PRO 93 - HN LYS+ 102 22.61 +/- 0.51 0.000% * 0.4189% (0.98 0.02 0.02) = 0.000% HG LEU 123 - HN LYS+ 102 18.51 +/- 0.84 0.001% * 0.0951% (0.22 0.02 0.02) = 0.000% HB3 GLN 17 - HN LYS+ 102 22.96 +/- 1.41 0.000% * 0.1604% (0.38 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 102 25.71 +/- 1.24 0.000% * 0.0951% (0.22 0.02 0.02) = 0.000% Distance limit 2.99 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 = 3.57, residual support = 101.5: HG2 LYS+ 102 - HN LYS+ 102 3.55 +/- 0.38 45.442% * 62.3389% (0.28 4.41 159.55) = 63.310% kept QB LEU 98 - HN LYS+ 102 3.51 +/- 0.69 54.503% * 30.1204% (0.28 2.13 1.32) = 36.689% kept HD3 LYS+ 121 - HN LYS+ 102 13.17 +/- 1.74 0.022% * 0.5763% (0.57 0.02 0.02) = 0.000% HG LEU 73 - HN LYS+ 102 13.42 +/- 1.44 0.015% * 0.3821% (0.38 0.02 0.02) = 0.000% HB3 LEU 67 - HN LYS+ 102 16.24 +/- 2.47 0.006% * 0.7780% (0.76 0.02 0.02) = 0.000% HG12 ILE 19 - HN LYS+ 102 19.10 +/- 1.52 0.002% * 1.0157% (1.00 0.02 0.02) = 0.000% HG LEU 80 - HN LYS+ 102 19.32 +/- 1.47 0.002% * 1.0090% (0.99 0.02 0.02) = 0.000% QB ALA 61 - HN LYS+ 102 18.96 +/- 0.86 0.002% * 0.9129% (0.90 0.02 0.02) = 0.000% QB ALA 110 - HN LYS+ 102 19.44 +/- 0.44 0.002% * 1.0157% (1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HN LYS+ 102 18.38 +/- 0.61 0.002% * 0.5763% (0.57 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 102 20.45 +/- 1.49 0.001% * 0.7392% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 102 20.22 +/- 1.32 0.001% * 0.5356% (0.53 0.02 0.02) = 0.000% Distance limit 3.59 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 = 0.731, support = 0.806, residual support = 0.589: QD2 LEU 104 - HN LYS+ 102 3.87 +/- 0.51 53.155% * 28.3139% (0.95 0.21 0.33) = 71.756% kept QD1 LEU 98 - HN LYS+ 102 5.36 +/- 0.69 8.997% * 61.7243% (0.18 2.47 1.32) = 26.477% kept QG1 VAL 41 - HN LYS+ 102 4.49 +/- 1.06 37.351% * 0.9718% (0.34 0.02 0.02) = 1.731% kept QG1 VAL 43 - HN LYS+ 102 8.60 +/- 0.92 0.476% * 1.4989% (0.53 0.02 0.02) = 0.034% QD1 ILE 19 - HN LYS+ 102 16.20 +/- 1.22 0.010% * 2.8426% (1.00 0.02 0.02) = 0.001% QG2 VAL 18 - HN LYS+ 102 16.71 +/- 0.95 0.008% * 2.1773% (0.76 0.02 0.02) = 0.001% QG2 THR 46 - HN LYS+ 102 18.90 +/- 0.83 0.004% * 2.4713% (0.87 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 755 (3.88, 8.62, 127.39 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 6.48, residual support = 41.0: O HA ILE 89 - HN GLN 90 2.93 +/- 0.51 99.924% * 98.6999% (0.61 6.48 40.97) = 100.000% kept HB3 SER 82 - HN GLN 90 11.06 +/- 0.83 0.073% * 0.0880% (0.18 0.02 0.02) = 0.000% HB THR 118 - HN GLN 90 18.81 +/- 0.49 0.002% * 0.4754% (0.95 0.02 0.02) = 0.000% HB THR 39 - HN GLN 90 24.54 +/- 1.25 0.001% * 0.2253% (0.45 0.02 0.02) = 0.000% HB3 SER 37 - HN GLN 90 27.02 +/- 1.23 0.000% * 0.3048% (0.61 0.02 0.02) = 0.000% QB SER 13 - HN GLN 90 27.97 +/- 2.77 0.000% * 0.2066% (0.41 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 1 structures by 0.29 A, kept. Peak 756 (2.26, 8.62, 127.39 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 6.03, residual support = 95.4: QG GLN 90 - HN GLN 90 2.62 +/- 0.67 94.879% * 97.9344% (0.90 6.03 95.39) = 99.988% kept HG3 MET 92 - HN GLN 90 7.70 +/- 2.26 5.108% * 0.2197% (0.61 0.02 0.02) = 0.012% HB2 ASP- 44 - HN GLN 90 13.47 +/- 1.36 0.009% * 0.2630% (0.73 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLN 90 20.35 +/- 0.82 0.001% * 0.3590% (0.99 0.02 0.02) = 0.000% HB3 PHE 72 - HN GLN 90 19.47 +/- 1.54 0.001% * 0.3025% (0.84 0.02 0.02) = 0.000% HB2 GLU- 29 - HN GLN 90 21.07 +/- 1.47 0.001% * 0.2630% (0.73 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLN 90 18.63 +/- 0.53 0.001% * 0.0903% (0.25 0.02 0.02) = 0.000% QG GLU- 14 - HN GLN 90 25.01 +/- 2.42 0.000% * 0.2768% (0.76 0.02 0.02) = 0.000% QG GLU- 15 - HN GLN 90 24.79 +/- 1.70 0.000% * 0.2197% (0.61 0.02 0.02) = 0.000% QB MET 11 - HN GLN 90 31.22 +/- 3.99 0.000% * 0.0717% (0.20 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.01 A, kept. Peak 758 (1.87, 8.62, 127.39 ppm): 13 chemical-shift based assignments, quality = 0.923, support = 5.59, residual support = 95.4: O HB3 GLN 90 - HN GLN 90 3.56 +/- 0.35 92.954% * 96.8660% (0.92 5.59 95.39) = 99.985% kept HB2 MET 92 - HN GLN 90 7.02 +/- 1.96 5.216% * 0.1408% (0.38 0.02 0.02) = 0.008% QB LYS+ 81 - HN GLN 90 7.36 +/- 0.52 1.697% * 0.3620% (0.97 0.02 0.02) = 0.007% QB LYS+ 106 - HN GLN 90 12.19 +/- 0.47 0.068% * 0.3677% (0.98 0.02 0.02) = 0.000% HB ILE 56 - HN GLN 90 14.31 +/- 1.11 0.028% * 0.3254% (0.87 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN GLN 90 17.04 +/- 1.33 0.012% * 0.2724% (0.73 0.02 0.02) = 0.000% HB ILE 103 - HN GLN 90 18.14 +/- 0.64 0.006% * 0.2577% (0.69 0.02 0.02) = 0.000% HB3 GLN 30 - HN GLN 90 18.32 +/- 1.45 0.008% * 0.1974% (0.53 0.02 0.02) = 0.000% HB3 ASP- 105 - HN GLN 90 19.31 +/- 0.53 0.004% * 0.2867% (0.76 0.02 0.02) = 0.000% QB LYS+ 33 - HN GLN 90 21.42 +/- 1.27 0.003% * 0.3254% (0.87 0.02 0.02) = 0.000% HB3 PRO 58 - HN GLN 90 21.57 +/- 0.97 0.002% * 0.0835% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN GLN 90 28.36 +/- 1.06 0.000% * 0.2724% (0.73 0.02 0.02) = 0.000% HG3 PRO 68 - HN GLN 90 28.68 +/- 1.79 0.000% * 0.2427% (0.65 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 1 structures by 0.21 A, kept. Peak 759 (0.64, 8.62, 127.39 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 7.33, residual support = 41.0: QG2 ILE 89 - HN GLN 90 2.63 +/- 0.89 100.000% *100.0000% (0.65 7.33 40.97) = 100.000% kept Distance limit 3.73 A violated in 0 structures by 0.01 A, kept. Peak 760 (0.11, 8.62, 127.39 ppm): 4 chemical-shift based assignments, quality = 0.487, support = 5.92, residual support = 41.0: QD1 ILE 89 - HN GLN 90 4.35 +/- 0.24 89.161% * 99.5489% (0.49 5.92 40.97) = 99.979% kept QG2 VAL 83 - HN GLN 90 6.64 +/- 1.17 9.786% * 0.1723% (0.25 0.02 0.02) = 0.019% QG2 VAL 75 - HN GLN 90 9.45 +/- 1.32 1.004% * 0.1723% (0.25 0.02 0.02) = 0.002% QG2 VAL 42 - HN GLN 90 15.39 +/- 1.25 0.048% * 0.1066% (0.15 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 1 structures by 0.16 A, kept. Peak 761 (3.98, 7.91, 118.70 ppm): 13 chemical-shift based assignments, quality = 0.991, support = 4.1, residual support = 6.36: O HA ALA 88 - HN ILE 89 2.96 +/- 0.19 97.153% * 97.1488% (0.99 4.10 6.36) = 99.997% kept QB SER 85 - HN ILE 89 5.41 +/- 0.39 2.736% * 0.1065% (0.22 0.02 0.02) = 0.003% HB2 SER 82 - HN ILE 89 9.47 +/- 0.62 0.092% * 0.3095% (0.65 0.02 0.02) = 0.000% HA SER 48 - HN ILE 89 14.88 +/- 0.44 0.006% * 0.4617% (0.97 0.02 0.02) = 0.000% HD2 PRO 52 - HN ILE 89 14.91 +/- 0.88 0.007% * 0.4150% (0.87 0.02 0.02) = 0.000% HA GLN 32 - HN ILE 89 20.21 +/- 0.74 0.001% * 0.4690% (0.98 0.02 0.02) = 0.000% HA GLU- 29 - HN ILE 89 19.40 +/- 0.39 0.001% * 0.2517% (0.53 0.02 0.02) = 0.000% HA VAL 18 - HN ILE 89 20.33 +/- 0.64 0.001% * 0.2709% (0.57 0.02 0.02) = 0.000% HA LYS+ 33 - HN ILE 89 23.25 +/- 0.59 0.000% * 0.1796% (0.38 0.02 0.02) = 0.000% HA GLN 116 - HN ILE 89 22.08 +/- 0.39 0.001% * 0.0738% (0.15 0.02 0.02) = 0.000% HA VAL 70 - HN ILE 89 22.49 +/- 0.59 0.001% * 0.0738% (0.15 0.02 0.02) = 0.000% HA LYS+ 65 - HN ILE 89 26.00 +/- 0.46 0.000% * 0.1330% (0.28 0.02 0.02) = 0.000% HA2 GLY 16 - HN ILE 89 27.88 +/- 0.87 0.000% * 0.1065% (0.22 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.03 A, kept. Peak 762 (3.89, 7.91, 118.70 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 5.96, residual support = 214.9: O HA ILE 89 - HN ILE 89 2.79 +/- 0.15 99.997% * 98.3445% (0.34 5.96 214.89) = 100.000% kept HB THR 118 - HN ILE 89 18.41 +/- 0.44 0.001% * 0.7028% (0.73 0.02 0.02) = 0.000% HA PHE 60 - HN ILE 89 17.95 +/- 0.44 0.001% * 0.2155% (0.22 0.02 0.02) = 0.000% HB THR 39 - HN ILE 89 22.64 +/- 0.61 0.000% * 0.2155% (0.22 0.02 0.02) = 0.000% HB3 SER 37 - HN ILE 89 24.99 +/- 0.52 0.000% * 0.3301% (0.34 0.02 0.02) = 0.000% QB SER 13 - HN ILE 89 27.56 +/- 2.25 0.000% * 0.1915% (0.20 0.02 0.02) = 0.000% Distance limit 3.52 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 = 5.53, residual support = 214.9: O HB ILE 89 - HN ILE 89 2.69 +/- 0.18 99.878% * 98.8944% (0.45 5.53 214.89) = 100.000% kept QD LYS+ 81 - HN ILE 89 9.24 +/- 0.98 0.083% * 0.3577% (0.45 0.02 0.02) = 0.000% HB VAL 43 - HN ILE 89 10.46 +/- 0.74 0.039% * 0.4198% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN ILE 89 21.11 +/- 0.57 0.000% * 0.3280% (0.41 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.01 A, kept. Peak 764 (1.23, 7.91, 118.70 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 5.74, residual support = 214.9: HG12 ILE 89 - HN ILE 89 1.87 +/- 0.13 99.921% * 97.9083% (0.76 5.74 214.89) = 100.000% kept QB ALA 91 - HN ILE 89 6.56 +/- 1.09 0.078% * 0.1378% (0.31 0.02 7.87) = 0.000% HG2 LYS+ 74 - HN ILE 89 13.88 +/- 0.96 0.001% * 0.3872% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN ILE 89 16.94 +/- 0.91 0.000% * 0.3066% (0.69 0.02 0.02) = 0.000% HG LEU 71 - HN ILE 89 19.98 +/- 1.06 0.000% * 0.4003% (0.90 0.02 0.02) = 0.000% HG13 ILE 19 - HN ILE 89 21.18 +/- 0.50 0.000% * 0.2888% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ILE 89 22.77 +/- 0.66 0.000% * 0.3729% (0.84 0.02 0.02) = 0.000% QG2 THR 39 - HN ILE 89 19.84 +/- 0.54 0.000% * 0.1378% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ILE 89 26.87 +/- 0.83 0.000% * 0.0604% (0.14 0.02 0.02) = 0.000% Distance limit 3.08 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 = 6.28, residual support = 214.9: QG2 ILE 89 - HN ILE 89 3.74 +/- 0.04 97.787% * 99.7838% (1.00 6.28 214.89) = 99.996% kept QG1 VAL 83 - HN ILE 89 7.08 +/- 0.35 2.205% * 0.1672% (0.53 0.02 0.02) = 0.004% QD1 LEU 104 - HN ILE 89 18.14 +/- 0.58 0.008% * 0.0490% (0.15 0.02 0.02) = 0.000% Distance limit 3.92 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 = 5.48, residual support = 214.9: HG13 ILE 89 - HN ILE 89 3.07 +/- 0.29 100.000% *100.0000% (0.90 5.48 214.89) = 100.000% kept Distance limit 3.65 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 = 11.0: O HA ALA 88 - HN ALA 88 2.22 +/- 0.01 99.974% * 91.6032% (0.84 1.63 10.95) = 100.000% kept HB2 SER 82 - HN ALA 88 8.95 +/- 0.44 0.024% * 1.2050% (0.90 0.02 0.02) = 0.000% HA SER 48 - HN ALA 88 17.35 +/- 0.48 0.000% * 1.3170% (0.98 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 88 17.55 +/- 0.91 0.000% * 0.8149% (0.61 0.02 0.02) = 0.000% HA GLU- 29 - HN ALA 88 19.32 +/- 0.43 0.000% * 1.0759% (0.80 0.02 0.02) = 0.000% HA GLN 32 - HN ALA 88 19.91 +/- 0.73 0.000% * 1.0759% (0.80 0.02 0.02) = 0.000% HA VAL 18 - HN ALA 88 22.00 +/- 0.58 0.000% * 1.1223% (0.84 0.02 0.02) = 0.000% HA LYS+ 33 - HN ALA 88 23.37 +/- 0.57 0.000% * 0.8692% (0.65 0.02 0.02) = 0.000% HA VAL 70 - HN ALA 88 23.43 +/- 0.57 0.000% * 0.4583% (0.34 0.02 0.02) = 0.000% HA GLN 116 - HN ALA 88 24.01 +/- 0.42 0.000% * 0.4583% (0.34 0.02 0.02) = 0.000% Distance limit 2.83 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 = 1.85, residual support = 11.0: O QB ALA 88 - HN ALA 88 2.81 +/- 0.08 95.568% * 91.2426% (0.73 1.85 10.95) = 99.988% kept QB ALA 84 - HN ALA 88 4.77 +/- 0.16 4.127% * 0.2098% (0.15 0.02 0.02) = 0.010% QG2 THR 77 - HN ALA 88 7.74 +/- 0.34 0.233% * 0.4638% (0.34 0.02 0.02) = 0.001% HB3 LEU 80 - HN ALA 88 10.09 +/- 1.17 0.058% * 0.9340% (0.69 0.02 0.02) = 0.001% HB2 LEU 31 - HN ALA 88 15.96 +/- 0.57 0.003% * 1.1358% (0.84 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 88 15.14 +/- 0.45 0.004% * 0.6096% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ALA 88 18.48 +/- 0.98 0.001% * 1.2195% (0.90 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 88 14.72 +/- 0.36 0.005% * 0.3027% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ALA 88 22.99 +/- 0.43 0.000% * 1.3598% (1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HN ALA 88 21.54 +/- 0.34 0.000% * 0.7698% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ALA 88 25.68 +/- 0.59 0.000% * 1.3328% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 88 26.62 +/- 0.67 0.000% * 0.4197% (0.31 0.02 0.02) = 0.000% Distance limit 3.34 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 = 69.7: O HB2 TRP 87 - HN TRP 87 3.71 +/- 0.01 99.951% * 99.1872% (0.73 3.84 69.75) = 100.000% kept HB THR 46 - HN TRP 87 13.84 +/- 0.32 0.038% * 0.2427% (0.34 0.02 0.02) = 0.000% HB2 PHE 60 - HN TRP 87 17.44 +/- 0.54 0.009% * 0.4603% (0.65 0.02 0.02) = 0.000% HB2 HIS 122 - HN TRP 87 22.16 +/- 0.80 0.002% * 0.1098% (0.15 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.01 A, kept. Peak 771 (2.93, 7.69, 117.92 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 3.91, residual support = 22.4: HB2 ASP- 86 - HN TRP 87 2.59 +/- 0.11 99.984% * 97.4621% (0.80 3.91 22.41) = 100.000% kept HB2 ASN 28 - HN TRP 87 14.05 +/- 0.40 0.004% * 0.6229% (1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HN TRP 87 13.65 +/- 0.30 0.005% * 0.3277% (0.53 0.02 0.02) = 0.000% HB2 ASP- 76 - HN TRP 87 13.14 +/- 0.30 0.006% * 0.0961% (0.15 0.02 0.02) = 0.000% QE LYS+ 33 - HN TRP 87 19.49 +/- 1.43 0.001% * 0.6106% (0.98 0.02 0.02) = 0.000% HB2 ASN 35 - HN TRP 87 18.81 +/- 0.90 0.001% * 0.2793% (0.45 0.02 0.02) = 0.000% QE LYS+ 65 - HN TRP 87 24.35 +/- 1.00 0.000% * 0.6012% (0.97 0.02 0.02) = 0.000% Distance limit 3.63 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 = 69.7: O HB3 TRP 87 - HN TRP 87 3.03 +/- 0.05 99.994% * 99.1360% (1.00 3.37 69.75) = 100.000% kept HG2 GLU- 25 - HN TRP 87 15.66 +/- 0.63 0.005% * 0.2867% (0.49 0.02 0.02) = 0.000% HG3 GLN 116 - HN TRP 87 25.01 +/- 0.64 0.000% * 0.5773% (0.98 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 773 (1.30, 7.69, 117.92 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 2.24, residual support = 4.92: QB ALA 88 - HN TRP 87 4.46 +/- 0.03 94.156% * 96.6876% (0.53 2.24 4.92) = 99.908% kept QG2 THR 77 - HN TRP 87 7.19 +/- 0.32 5.577% * 1.4688% (0.90 0.02 0.02) = 0.090% QG2 THR 23 - HN TRP 87 12.82 +/- 0.81 0.181% * 0.8617% (0.53 0.02 0.02) = 0.002% QB ALA 34 - HN TRP 87 14.72 +/- 0.36 0.074% * 0.3646% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN TRP 87 21.18 +/- 0.41 0.008% * 0.2527% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN TRP 87 23.67 +/- 0.54 0.004% * 0.3646% (0.22 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.15 A, kept. Peak 774 (0.08, 7.69, 117.92 ppm): 3 chemical-shift based assignments, quality = 0.804, support = 1.93, residual support = 14.7: QD1 ILE 89 - HN TRP 87 4.20 +/- 0.22 54.667% * 76.2653% (0.76 2.27 15.48) = 80.092% kept QG2 VAL 83 - HN TRP 87 4.37 +/- 0.42 45.105% * 22.9723% (0.97 0.54 11.47) = 19.905% kept QD2 LEU 31 - HN TRP 87 10.68 +/- 0.68 0.228% * 0.7624% (0.87 0.02 1.96) = 0.003% Distance limit 4.08 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 = 0.463, support = 0.886, residual support = 11.7: QG2 VAL 83 - HE1 TRP 87 2.08 +/- 0.57 97.994% * 26.8242% (0.45 0.85 11.47) = 94.712% kept QD1 ILE 89 - HE1 TRP 87 4.85 +/- 0.51 2.006% * 73.1758% (0.73 1.44 15.48) = 5.288% kept Distance limit 4.45 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 = 13.3: QB SER 85 - HN ASP- 86 2.94 +/- 0.04 93.710% * 96.0049% (0.76 3.33 13.31) = 99.975% kept HA ALA 88 - HN ASP- 86 5.02 +/- 0.08 3.834% * 0.5178% (0.69 0.02 0.02) = 0.022% HB2 SER 82 - HN ASP- 86 5.57 +/- 0.56 2.409% * 0.1163% (0.15 0.02 0.02) = 0.003% HB THR 94 - HN ASP- 86 11.05 +/- 0.40 0.035% * 0.1163% (0.15 0.02 0.02) = 0.000% HA GLN 32 - HN ASP- 86 17.67 +/- 0.64 0.002% * 0.5474% (0.73 0.02 0.02) = 0.000% QB SER 48 - HN ASP- 86 14.84 +/- 0.67 0.006% * 0.1678% (0.22 0.02 0.02) = 0.000% HD2 PRO 52 - HN ASP- 86 18.79 +/- 1.02 0.001% * 0.6760% (0.90 0.02 0.02) = 0.000% HA SER 48 - HN ASP- 86 17.08 +/- 0.63 0.003% * 0.3379% (0.45 0.02 0.02) = 0.000% HA LYS+ 65 - HN ASP- 86 27.13 +/- 0.39 0.000% * 0.6296% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HN ASP- 86 28.06 +/- 0.75 0.000% * 0.5761% (0.76 0.02 0.02) = 0.000% HA ALA 120 - HN ASP- 86 27.90 +/- 0.62 0.000% * 0.3099% (0.41 0.02 0.02) = 0.000% Distance limit 3.31 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 = 10.7: HA VAL 83 - HN ASP- 86 3.06 +/- 0.21 99.991% * 95.3191% (0.61 2.25 10.73) = 100.000% kept HB2 CYS 53 - HN ASP- 86 18.28 +/- 0.72 0.003% * 1.3481% (0.97 0.02 0.02) = 0.000% HA GLN 30 - HN ASP- 86 17.60 +/- 0.58 0.003% * 0.8473% (0.61 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 86 19.95 +/- 1.19 0.002% * 0.7350% (0.53 0.02 0.02) = 0.000% HA GLU- 100 - HN ASP- 86 20.63 +/- 0.56 0.001% * 0.7909% (0.57 0.02 0.02) = 0.000% HD2 PRO 58 - HN ASP- 86 23.13 +/- 0.61 0.001% * 0.9596% (0.69 0.02 0.02) = 0.000% Distance limit 3.90 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 = 4.99, residual support = 41.6: O HB2 ASP- 86 - HN ASP- 86 2.56 +/- 0.21 99.986% * 98.5178% (0.98 4.99 41.60) = 100.000% kept HB2 ASN 28 - HN ASP- 86 13.02 +/- 0.40 0.007% * 0.3610% (0.90 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ASP- 86 13.23 +/- 0.35 0.006% * 0.1119% (0.28 0.02 0.02) = 0.000% HB2 ASN 35 - HN ASP- 86 19.02 +/- 0.92 0.001% * 0.2923% (0.73 0.02 0.02) = 0.000% QE LYS+ 33 - HN ASP- 86 19.41 +/- 1.52 0.001% * 0.3223% (0.80 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASP- 86 25.26 +/- 1.12 0.000% * 0.3946% (0.98 0.02 0.02) = 0.000% Distance limit 3.20 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 = 41.6: O HB3 ASP- 86 - HN ASP- 86 2.74 +/- 0.62 99.975% * 96.0950% (0.41 3.56 41.60) = 100.000% kept HG3 MET 96 - HN ASP- 86 12.77 +/- 0.57 0.021% * 1.3024% (0.99 0.02 0.02) = 0.000% HG2 GLU- 29 - HN ASP- 86 17.08 +/- 0.59 0.004% * 0.3653% (0.28 0.02 0.02) = 0.000% HG2 GLU- 36 - HN ASP- 86 23.25 +/- 0.48 0.001% * 1.1398% (0.87 0.02 0.02) = 0.000% HB3 ASP- 62 - HN ASP- 86 25.49 +/- 0.38 0.000% * 1.0975% (0.84 0.02 0.02) = 0.000% Distance limit 3.57 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 = 18.1: O QB SER 85 - HN SER 85 2.18 +/- 0.03 98.639% * 95.7840% (0.76 3.15 18.07) = 99.994% kept HA ALA 88 - HN SER 85 4.79 +/- 0.16 0.886% * 0.5464% (0.69 0.02 0.02) = 0.005% HB2 SER 82 - HN SER 85 5.36 +/- 0.23 0.465% * 0.1227% (0.15 0.02 2.00) = 0.001% HB THR 94 - HN SER 85 11.15 +/- 0.42 0.006% * 0.1227% (0.15 0.02 0.02) = 0.000% QB SER 48 - HN SER 85 12.99 +/- 0.74 0.002% * 0.1771% (0.22 0.02 0.02) = 0.000% HA SER 48 - HN SER 85 15.25 +/- 0.71 0.001% * 0.3566% (0.45 0.02 0.02) = 0.000% HD2 PRO 52 - HN SER 85 17.54 +/- 1.09 0.000% * 0.7134% (0.90 0.02 0.02) = 0.000% HA GLN 32 - HN SER 85 19.38 +/- 0.62 0.000% * 0.5776% (0.73 0.02 0.02) = 0.000% HA LYS+ 65 - HN SER 85 27.43 +/- 0.38 0.000% * 0.6644% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HN SER 85 28.49 +/- 0.62 0.000% * 0.6079% (0.76 0.02 0.02) = 0.000% HA ALA 120 - HN SER 85 28.81 +/- 0.60 0.000% * 0.3270% (0.41 0.02 0.02) = 0.000% Distance limit 2.86 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 = 20.7: O HA ALA 84 - HN SER 85 3.61 +/- 0.03 99.851% * 96.1687% (0.49 3.27 20.72) = 99.999% kept HA VAL 75 - HN SER 85 10.99 +/- 0.19 0.126% * 0.6358% (0.53 0.02 0.02) = 0.001% HB2 TRP 49 - HN SER 85 16.52 +/- 0.55 0.011% * 0.8301% (0.69 0.02 0.02) = 0.000% HA2 GLY 109 - HN SER 85 17.63 +/- 0.79 0.008% * 0.3730% (0.31 0.02 0.02) = 0.000% HA ILE 119 - HN SER 85 24.16 +/- 0.59 0.001% * 0.9235% (0.76 0.02 0.02) = 0.000% HA THR 118 - HN SER 85 23.92 +/- 0.65 0.001% * 0.7329% (0.61 0.02 0.02) = 0.000% HD3 PRO 58 - HN SER 85 21.97 +/- 0.66 0.002% * 0.3360% (0.28 0.02 0.02) = 0.000% Distance limit 4.38 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 = 20.7: QB ALA 84 - HN SER 85 2.68 +/- 0.13 99.520% * 95.9100% (1.00 3.87 20.72) = 99.999% kept HB3 LEU 80 - HN SER 85 6.96 +/- 0.89 0.462% * 0.2615% (0.53 0.02 0.02) = 0.001% HB3 ASP- 44 - HN SER 85 14.89 +/- 0.43 0.004% * 0.3798% (0.76 0.02 0.02) = 0.000% HB3 PRO 93 - HN SER 85 15.55 +/- 0.29 0.003% * 0.4970% (1.00 0.02 0.02) = 0.000% HG LEU 98 - HN SER 85 16.21 +/- 0.44 0.002% * 0.4796% (0.97 0.02 0.02) = 0.000% HB2 LEU 31 - HN SER 85 15.32 +/- 0.48 0.003% * 0.1865% (0.38 0.02 0.02) = 0.000% HB3 LEU 73 - HN SER 85 15.64 +/- 0.71 0.003% * 0.1865% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN SER 85 17.36 +/- 0.93 0.001% * 0.3014% (0.61 0.02 0.02) = 0.000% HB VAL 42 - HN SER 85 18.87 +/- 0.33 0.001% * 0.1534% (0.31 0.02 0.02) = 0.000% HB2 LEU 63 - HN SER 85 21.93 +/- 0.35 0.000% * 0.3215% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN SER 85 20.98 +/- 0.93 0.000% * 0.1534% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN SER 85 22.37 +/- 1.12 0.000% * 0.2043% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN SER 85 21.93 +/- 1.41 0.000% * 0.1239% (0.25 0.02 0.02) = 0.000% QB ALA 124 - HN SER 85 27.79 +/- 0.82 0.000% * 0.4457% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN SER 85 25.17 +/- 0.64 0.000% * 0.2419% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN SER 85 27.14 +/- 1.01 0.000% * 0.1534% (0.31 0.02 0.02) = 0.000% Distance limit 3.21 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 = 4.03, residual support = 18.8: O HA ALA 84 - HN ALA 84 2.78 +/- 0.03 99.850% * 96.8666% (0.49 4.03 18.81) = 99.999% kept HA VAL 75 - HN ALA 84 8.31 +/- 0.22 0.143% * 0.5200% (0.53 0.02 0.02) = 0.001% HB2 TRP 49 - HN ALA 84 15.59 +/- 0.44 0.003% * 0.6789% (0.69 0.02 0.02) = 0.000% HA2 GLY 109 - HN ALA 84 17.09 +/- 0.74 0.002% * 0.3050% (0.31 0.02 0.02) = 0.000% HA ILE 119 - HN ALA 84 22.45 +/- 0.76 0.000% * 0.7553% (0.76 0.02 0.02) = 0.000% HA THR 118 - HN ALA 84 22.66 +/- 0.79 0.000% * 0.5994% (0.61 0.02 0.02) = 0.000% HD3 PRO 58 - HN ALA 84 20.01 +/- 0.69 0.001% * 0.2748% (0.28 0.02 0.02) = 0.000% Distance limit 3.49 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 = 5.32, residual support = 42.7: HB VAL 83 - HN ALA 84 3.43 +/- 0.38 99.859% * 97.8460% (0.99 5.32 42.67) = 100.000% kept HD2 LYS+ 74 - HN ALA 84 13.44 +/- 0.97 0.038% * 0.1525% (0.41 0.02 0.02) = 0.000% HG3 PRO 93 - HN ALA 84 14.67 +/- 0.43 0.021% * 0.1952% (0.53 0.02 0.02) = 0.000% HB3 MET 92 - HN ALA 84 13.02 +/- 1.40 0.056% * 0.0650% (0.18 0.02 0.02) = 0.000% QD LYS+ 102 - HN ALA 84 19.60 +/- 1.26 0.004% * 0.2694% (0.73 0.02 0.02) = 0.000% QB ALA 57 - HN ALA 84 15.55 +/- 0.63 0.015% * 0.0650% (0.18 0.02 0.02) = 0.000% QD LYS+ 65 - HN ALA 84 23.17 +/- 0.94 0.001% * 0.3580% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 121 - HN ALA 84 23.97 +/- 0.86 0.001% * 0.3509% (0.95 0.02 0.02) = 0.000% QD LYS+ 38 - HN ALA 84 23.93 +/- 0.56 0.001% * 0.3677% (0.99 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN ALA 84 22.74 +/- 0.75 0.002% * 0.0925% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ALA 84 22.51 +/- 0.81 0.002% * 0.0572% (0.15 0.02 0.02) = 0.000% HB2 LEU 123 - HN ALA 84 28.39 +/- 0.85 0.000% * 0.1806% (0.49 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 6 structures by 0.29 A, kept. Peak 785 (1.36, 7.58, 119.96 ppm): 16 chemical-shift based assignments, quality = 0.867, support = 4.34, residual support = 18.8: O QB ALA 84 - HN ALA 84 2.02 +/- 0.04 97.693% * 95.7328% (0.87 4.34 18.81) = 99.996% kept HB3 LEU 80 - HN ALA 84 4.45 +/- 1.06 2.300% * 0.1415% (0.28 0.02 0.02) = 0.003% HB3 LEU 73 - HN ALA 84 13.16 +/- 0.71 0.001% * 0.3293% (0.65 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 84 12.63 +/- 0.52 0.002% * 0.2478% (0.49 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 84 13.99 +/- 0.35 0.001% * 0.4565% (0.90 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 84 14.94 +/- 0.65 0.001% * 0.3890% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 84 16.69 +/- 1.06 0.000% * 0.4416% (0.87 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 84 13.81 +/- 0.55 0.001% * 0.0891% (0.18 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 84 16.85 +/- 0.46 0.000% * 0.2882% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ALA 84 19.98 +/- 1.43 0.000% * 0.2478% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 84 21.89 +/- 1.18 0.000% * 0.3497% (0.69 0.02 0.02) = 0.000% HB2 LEU 63 - HN ALA 84 19.78 +/- 0.49 0.000% * 0.1910% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 84 23.88 +/- 0.64 0.000% * 0.3890% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 84 24.67 +/- 1.06 0.000% * 0.2882% (0.57 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 84 26.32 +/- 0.93 0.000% * 0.3293% (0.65 0.02 0.02) = 0.000% QB ALA 12 - HN ALA 84 24.64 +/- 3.18 0.000% * 0.0891% (0.18 0.02 0.02) = 0.000% Distance limit 2.86 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 = 0.693, support = 5.67, residual support = 41.7: QG1 VAL 83 - HN ALA 84 4.10 +/- 0.24 69.576% * 93.2811% (0.69 5.80 42.67) = 97.617% kept QD2 LEU 80 - HN ALA 84 4.93 +/- 0.65 30.147% * 5.2517% (0.95 0.24 0.02) = 2.381% kept QD1 LEU 73 - HN ALA 84 10.58 +/- 0.67 0.241% * 0.2840% (0.61 0.02 0.02) = 0.001% QD1 LEU 63 - HN ALA 84 15.85 +/- 0.61 0.020% * 0.2840% (0.61 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 84 17.99 +/- 0.43 0.009% * 0.4322% (0.92 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 84 19.23 +/- 0.87 0.006% * 0.4671% (1.00 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.07 A, kept. Peak 787 (0.07, 7.58, 119.96 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 6.44, residual support = 42.7: QG2 VAL 83 - HN ALA 84 2.76 +/- 0.60 98.007% * 99.3108% (0.76 6.44 42.67) = 99.996% kept QD1 ILE 89 - HN ALA 84 6.09 +/- 0.40 1.579% * 0.1965% (0.49 0.02 11.72) = 0.003% QG2 VAL 43 - HN ALA 84 7.83 +/- 0.41 0.341% * 0.0899% (0.22 0.02 0.02) = 0.000% QD2 LEU 31 - HN ALA 84 10.51 +/- 0.72 0.073% * 0.4028% (1.00 0.02 0.02) = 0.000% Distance limit 3.75 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 = 20.5: HB2 SER 82 - HN VAL 83 3.14 +/- 0.27 99.718% * 97.0092% (0.75 4.10 20.47) = 99.999% kept HA ALA 88 - HN VAL 83 8.78 +/- 0.22 0.240% * 0.2681% (0.43 0.02 0.02) = 0.001% HA GLU- 29 - HN VAL 83 13.77 +/- 0.46 0.016% * 0.4642% (0.74 0.02 0.02) = 0.000% HA SER 48 - HN VAL 83 14.86 +/- 0.76 0.010% * 0.3792% (0.60 0.02 0.02) = 0.000% HA GLN 32 - HN VAL 83 16.28 +/- 0.60 0.006% * 0.2492% (0.40 0.02 0.02) = 0.000% HA VAL 18 - HN VAL 83 18.07 +/- 0.38 0.003% * 0.4694% (0.75 0.02 0.02) = 0.000% HA LYS+ 33 - HN VAL 83 19.17 +/- 0.64 0.002% * 0.4247% (0.68 0.02 0.02) = 0.000% HD2 PRO 52 - HN VAL 83 18.43 +/- 1.04 0.003% * 0.1615% (0.26 0.02 0.02) = 0.000% HA VAL 70 - HN VAL 83 21.42 +/- 0.55 0.001% * 0.2872% (0.46 0.02 0.02) = 0.000% HA GLN 116 - HN VAL 83 25.20 +/- 0.75 0.000% * 0.2872% (0.46 0.02 0.02) = 0.000% Distance limit 4.11 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 = 4.75, residual support = 87.0: O HA VAL 83 - HN VAL 83 2.79 +/- 0.01 99.992% * 97.7262% (0.46 4.75 87.00) = 100.000% kept HA GLN 30 - HN VAL 83 14.86 +/- 0.66 0.005% * 0.4116% (0.46 0.02 0.02) = 0.000% HB2 CYS 53 - HN VAL 83 17.11 +/- 0.72 0.002% * 0.6549% (0.73 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 83 19.80 +/- 1.14 0.001% * 0.3570% (0.40 0.02 0.02) = 0.000% HA GLU- 100 - HN VAL 83 20.70 +/- 0.67 0.001% * 0.3842% (0.43 0.02 0.02) = 0.000% HD2 PRO 58 - HN VAL 83 21.85 +/- 0.75 0.000% * 0.4661% (0.52 0.02 0.02) = 0.000% Distance limit 3.46 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 = 4.82, residual support = 87.0: O HB VAL 83 - HN VAL 83 2.53 +/- 0.66 99.974% * 97.6276% (0.75 4.82 87.00) = 100.000% kept HD2 LYS+ 74 - HN VAL 83 13.85 +/- 0.92 0.010% * 0.1680% (0.31 0.02 0.02) = 0.000% HG3 PRO 93 - HN VAL 83 16.65 +/- 0.46 0.003% * 0.2150% (0.40 0.02 0.02) = 0.000% HB3 MET 92 - HN VAL 83 15.40 +/- 1.33 0.007% * 0.0716% (0.13 0.02 0.02) = 0.000% QD LYS+ 102 - HN VAL 83 19.54 +/- 1.30 0.001% * 0.2967% (0.55 0.02 0.02) = 0.000% QB ALA 57 - HN VAL 83 16.48 +/- 0.69 0.003% * 0.0716% (0.13 0.02 0.02) = 0.000% QD LYS+ 65 - HN VAL 83 23.24 +/- 1.05 0.000% * 0.3943% (0.73 0.02 0.02) = 0.000% QD LYS+ 38 - HN VAL 83 22.94 +/- 0.60 0.000% * 0.4050% (0.75 0.02 0.02) = 0.000% HB2 LYS+ 121 - HN VAL 83 24.86 +/- 0.90 0.000% * 0.3865% (0.71 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN VAL 83 24.85 +/- 0.75 0.000% * 0.1019% (0.19 0.02 0.02) = 0.000% HB2 LEU 123 - HN VAL 83 29.03 +/- 0.90 0.000% * 0.1989% (0.37 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN VAL 83 24.66 +/- 0.82 0.000% * 0.0630% (0.12 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.13 A, kept. Peak 791 (1.39, 6.59, 123.60 ppm): 13 chemical-shift based assignments, quality = 0.191, support = 0.0198, residual support = 0.0198: HB2 LEU 80 - HN VAL 83 4.19 +/- 0.94 99.203% * 2.8578% (0.19 0.02 0.02) = 97.879% kept HB3 LEU 73 - HN VAL 83 12.33 +/- 0.75 0.304% * 9.9416% (0.65 0.02 0.02) = 1.043% kept HB3 LYS+ 74 - HN VAL 83 12.85 +/- 0.45 0.206% * 4.7118% (0.31 0.02 0.02) = 0.336% QB LEU 98 - HN VAL 83 14.64 +/- 0.64 0.095% * 7.8727% (0.52 0.02 0.02) = 0.257% HB VAL 42 - HN VAL 83 16.79 +/- 0.56 0.042% * 10.5799% (0.70 0.02 0.02) = 0.153% HG3 LYS+ 33 - HN VAL 83 18.44 +/- 1.57 0.029% * 11.0607% (0.73 0.02 0.02) = 0.112% HG3 LYS+ 106 - HN VAL 83 17.75 +/- 1.12 0.032% * 7.4142% (0.49 0.02 0.02) = 0.082% QB ALA 12 - HN VAL 83 23.43 +/- 3.27 0.012% * 10.5799% (0.70 0.02 0.02) = 0.045% HB3 PRO 93 - HN VAL 83 15.80 +/- 0.41 0.058% * 1.7684% (0.12 0.02 0.02) = 0.035% HG3 LYS+ 102 - HN VAL 83 21.74 +/- 1.26 0.009% * 9.5730% (0.63 0.02 0.02) = 0.029% HG3 LYS+ 65 - HN VAL 83 24.81 +/- 1.04 0.004% * 10.5799% (0.70 0.02 0.02) = 0.014% HB2 LYS+ 112 - HN VAL 83 25.73 +/- 0.65 0.003% * 8.7588% (0.58 0.02 0.02) = 0.009% HD3 LYS+ 121 - HN VAL 83 25.97 +/- 1.11 0.003% * 4.3014% (0.28 0.02 0.02) = 0.004% Distance limit 3.67 A violated in 13 structures by 0.77 A, eliminated. Peak unassigned. Peak 792 (0.61, 6.59, 123.60 ppm): 5 chemical-shift based assignments, quality = 0.732, support = 5.23, residual support = 83.8: QG1 VAL 83 - HN VAL 83 2.53 +/- 0.58 66.266% * 92.4427% (0.75 5.39 87.00) = 96.304% kept QD2 LEU 80 - HN VAL 83 3.35 +/- 0.84 33.615% * 6.9935% (0.31 0.98 0.02) = 3.696% kept QG2 ILE 89 - HN VAL 83 7.47 +/- 0.23 0.118% * 0.2099% (0.46 0.02 0.02) = 0.000% QD1 LEU 104 - HN VAL 83 19.37 +/- 0.92 0.000% * 0.2239% (0.49 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 83 19.08 +/- 0.46 0.000% * 0.1299% (0.28 0.02 0.02) = 0.000% Distance limit 3.04 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 = 5.39, residual support = 87.0: QG2 VAL 83 - HN VAL 83 3.05 +/- 0.57 99.193% * 99.4084% (0.74 5.39 87.00) = 99.997% kept QD1 ILE 89 - HN VAL 83 7.73 +/- 0.52 0.591% * 0.3633% (0.73 0.02 0.02) = 0.002% QD2 LEU 31 - HN VAL 83 9.54 +/- 0.87 0.216% * 0.2283% (0.46 0.02 0.02) = 0.001% Distance limit 3.87 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 = 4.28, residual support = 34.8: O HB2 SER 82 - HN SER 82 3.11 +/- 0.55 99.794% * 96.8406% (0.87 4.28 34.75) = 100.000% kept HA ALA 88 - HN SER 82 9.49 +/- 0.18 0.170% * 0.1450% (0.28 0.02 0.02) = 0.000% HA GLU- 29 - HN SER 82 15.42 +/- 0.54 0.009% * 0.4932% (0.95 0.02 0.02) = 0.000% HA SER 48 - HN SER 82 14.29 +/- 0.83 0.016% * 0.2538% (0.49 0.02 0.02) = 0.000% HA VAL 18 - HN SER 82 19.71 +/- 0.45 0.002% * 0.4813% (0.92 0.02 0.02) = 0.000% HA LYS+ 33 - HN SER 82 21.27 +/- 0.67 0.001% * 0.5202% (1.00 0.02 0.02) = 0.000% HA GLN 32 - HN SER 82 18.51 +/- 0.63 0.003% * 0.1300% (0.25 0.02 0.02) = 0.000% HA VAL 70 - HN SER 82 23.82 +/- 0.56 0.001% * 0.4676% (0.90 0.02 0.02) = 0.000% HD2 PRO 52 - HN SER 82 18.74 +/- 1.06 0.003% * 0.0706% (0.14 0.02 0.02) = 0.000% HA GLN 116 - HN SER 82 27.13 +/- 0.72 0.000% * 0.4676% (0.90 0.02 0.02) = 0.000% HB2 SER 37 - HN SER 82 25.92 +/- 0.64 0.000% * 0.1300% (0.25 0.02 0.02) = 0.000% Distance limit 3.67 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 = 3.67, residual support = 34.8: O HB3 SER 82 - HN SER 82 2.36 +/- 0.37 99.982% * 96.1383% (0.69 3.67 34.75) = 100.000% kept HA ILE 89 - HN SER 82 10.72 +/- 0.22 0.016% * 0.7626% (1.00 0.02 0.02) = 0.000% QB SER 13 - HN SER 82 24.81 +/- 2.52 0.000% * 0.7214% (0.95 0.02 0.02) = 0.000% HB THR 39 - HN SER 82 22.81 +/- 0.64 0.000% * 0.7359% (0.97 0.02 0.02) = 0.000% HA GLN 30 - HN SER 82 16.74 +/- 0.66 0.001% * 0.1177% (0.15 0.02 0.02) = 0.000% HB3 SER 37 - HN SER 82 24.31 +/- 0.54 0.000% * 0.7626% (1.00 0.02 0.02) = 0.000% HB THR 118 - HN SER 82 24.23 +/- 0.70 0.000% * 0.6106% (0.80 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 82 20.04 +/- 1.19 0.000% * 0.1509% (0.20 0.02 0.02) = 0.000% Distance limit 3.40 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 = 5.16, residual support = 19.9: QB LYS+ 81 - HN SER 82 3.00 +/- 0.13 99.926% * 96.7677% (0.97 5.16 19.86) = 100.000% kept HB3 GLN 90 - HN SER 82 10.84 +/- 0.56 0.047% * 0.3589% (0.92 0.02 0.02) = 0.000% HB3 GLN 30 - HN SER 82 14.30 +/- 0.76 0.009% * 0.2046% (0.53 0.02 0.02) = 0.000% QB LYS+ 106 - HN SER 82 16.73 +/- 0.72 0.003% * 0.3811% (0.98 0.02 0.02) = 0.000% HB2 MET 92 - HN SER 82 15.38 +/- 1.93 0.008% * 0.1459% (0.38 0.02 0.02) = 0.000% QB LYS+ 33 - HN SER 82 17.91 +/- 0.82 0.002% * 0.3373% (0.87 0.02 0.02) = 0.000% HB ILE 56 - HN SER 82 20.33 +/- 1.09 0.001% * 0.3373% (0.87 0.02 0.02) = 0.000% HB ILE 103 - HN SER 82 20.71 +/- 0.96 0.001% * 0.2671% (0.69 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN SER 82 21.88 +/- 1.43 0.001% * 0.2824% (0.73 0.02 0.02) = 0.000% HB3 ASP- 105 - HN SER 82 23.33 +/- 0.67 0.000% * 0.2972% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN SER 82 26.97 +/- 0.57 0.000% * 0.2824% (0.73 0.02 0.02) = 0.000% HG3 PRO 68 - HN SER 82 29.31 +/- 1.31 0.000% * 0.2515% (0.65 0.02 0.02) = 0.000% HB3 PRO 58 - HN SER 82 25.57 +/- 0.71 0.000% * 0.0866% (0.22 0.02 0.02) = 0.000% Distance limit 3.46 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 = 5.16, residual support = 19.9: QG LYS+ 81 - HN SER 82 4.17 +/- 0.16 99.985% * 98.7781% (0.25 5.16 19.86) = 100.000% kept HG2 LYS+ 106 - HN SER 82 19.56 +/- 1.49 0.011% * 0.4741% (0.31 0.02 0.02) = 0.000% HG3 ARG+ 54 - HN SER 82 22.77 +/- 1.21 0.004% * 0.7477% (0.49 0.02 0.02) = 0.000% Distance limit 4.77 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 = 0.878, support = 3.72, residual support = 15.3: QG1 VAL 83 - HN SER 82 4.70 +/- 0.63 41.981% * 78.6199% (0.95 4.47 20.47) = 73.957% kept QD2 LEU 80 - HN SER 82 4.36 +/- 0.89 56.830% * 20.4493% (0.69 1.60 0.56) = 26.040% kept QG2 ILE 89 - HN SER 82 8.49 +/- 0.25 1.024% * 0.1269% (0.34 0.02 0.02) = 0.003% QD1 LEU 73 - HN SER 82 11.52 +/- 0.64 0.146% * 0.1148% (0.31 0.02 0.02) = 0.000% QD1 LEU 104 - HN SER 82 21.61 +/- 0.91 0.003% * 0.3336% (0.90 0.02 0.02) = 0.000% QD1 LEU 63 - HN SER 82 18.18 +/- 0.67 0.010% * 0.1148% (0.31 0.02 0.02) = 0.000% QD2 LEU 115 - HN SER 82 20.57 +/- 0.46 0.005% * 0.2406% (0.65 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.07 A, kept. Peak 799 (1.87, 7.29, 121.74 ppm): 13 chemical-shift based assignments, quality = 0.965, support = 5.22, residual support = 104.5: O QB LYS+ 81 - HN LYS+ 81 2.43 +/- 0.15 99.973% * 96.8030% (0.97 5.22 104.46) = 100.000% kept HB3 GLN 90 - HN LYS+ 81 10.34 +/- 0.49 0.019% * 0.3550% (0.92 0.02 0.02) = 0.000% HB3 GLN 30 - HN LYS+ 81 14.75 +/- 0.69 0.002% * 0.2023% (0.53 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 81 14.61 +/- 1.79 0.003% * 0.1443% (0.38 0.02 0.02) = 0.000% QB LYS+ 106 - HN LYS+ 81 17.18 +/- 0.70 0.001% * 0.3770% (0.98 0.02 0.02) = 0.000% QB LYS+ 33 - HN LYS+ 81 18.47 +/- 0.81 0.001% * 0.3336% (0.87 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 81 19.07 +/- 1.06 0.000% * 0.3336% (0.87 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 81 19.90 +/- 1.47 0.000% * 0.2793% (0.73 0.02 0.02) = 0.000% HB ILE 103 - HN LYS+ 81 21.96 +/- 0.92 0.000% * 0.2642% (0.69 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LYS+ 81 23.70 +/- 0.62 0.000% * 0.2939% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LYS+ 81 28.04 +/- 0.57 0.000% * 0.2793% (0.73 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 81 24.20 +/- 0.70 0.000% * 0.0856% (0.22 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 81 29.05 +/- 1.23 0.000% * 0.2488% (0.65 0.02 0.02) = 0.000% Distance limit 2.79 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 = 5.32, residual support = 104.5: QG LYS+ 81 - HN LYS+ 81 2.21 +/- 0.27 99.997% * 98.8584% (0.97 5.32 104.46) = 100.000% kept HD3 LYS+ 74 - HN LYS+ 81 13.87 +/- 0.92 0.002% * 0.1314% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 106 - HN LYS+ 81 20.23 +/- 1.46 0.000% * 0.3555% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN LYS+ 81 20.62 +/- 0.83 0.000% * 0.3643% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN LYS+ 81 23.00 +/- 0.70 0.000% * 0.1189% (0.31 0.02 0.02) = 0.000% HG LEU 104 - HN LYS+ 81 24.78 +/- 0.90 0.000% * 0.0857% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 121 - HN LYS+ 81 27.44 +/- 0.70 0.000% * 0.0857% (0.22 0.02 0.02) = 0.000% Distance limit 3.18 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 = 0.425, support = 5.5, residual support = 31.2: QD2 LEU 80 - HN LYS+ 81 4.69 +/- 0.75 40.737% * 77.8560% (0.53 5.69 31.16) = 72.761% kept QD1 LEU 80 - HN LYS+ 81 4.22 +/- 0.59 59.079% * 20.0967% (0.15 5.01 31.16) = 27.238% kept QD1 LEU 73 - HN LYS+ 81 11.73 +/- 0.63 0.107% * 0.4665% (0.90 0.02 0.02) = 0.001% QD1 LEU 63 - HN LYS+ 81 17.81 +/- 0.63 0.009% * 0.4665% (0.90 0.02 0.02) = 0.000% QG2 VAL 41 - HN LYS+ 81 14.73 +/- 0.57 0.027% * 0.1446% (0.28 0.02 0.02) = 0.000% QD2 LEU 98 - HN LYS+ 81 14.57 +/- 0.63 0.030% * 0.0803% (0.15 0.02 0.02) = 0.000% QD2 LEU 63 - HN LYS+ 81 19.99 +/- 0.63 0.004% * 0.4344% (0.84 0.02 0.02) = 0.000% QD2 LEU 115 - HN LYS+ 81 19.93 +/- 0.44 0.004% * 0.2945% (0.57 0.02 0.02) = 0.000% QD1 LEU 104 - HN LYS+ 81 22.24 +/- 0.88 0.002% * 0.1605% (0.31 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.02 A, kept. Peak 802 (2.91, 8.02, 121.50 ppm): 7 chemical-shift based assignments, quality = 0.562, support = 2.87, residual support = 10.9: HB2 ASP- 78 - HN GLU- 79 3.38 +/- 0.36 37.533% * 70.4108% (0.60 3.63 15.18) = 59.532% kept HB2 ASP- 76 - HN GLU- 79 2.99 +/- 0.55 62.446% * 28.7672% (0.51 1.74 4.61) = 40.467% kept HB2 ASP- 86 - HN GLU- 79 12.14 +/- 0.42 0.016% * 0.0536% (0.08 0.02 0.02) = 0.000% HB2 ASN 28 - HN GLU- 79 15.76 +/- 0.46 0.003% * 0.1627% (0.25 0.02 0.02) = 0.000% QE LYS+ 33 - HN GLU- 79 19.28 +/- 1.72 0.001% * 0.2082% (0.32 0.02 0.02) = 0.000% QE LYS+ 65 - HN GLU- 79 20.09 +/- 1.47 0.001% * 0.1100% (0.17 0.02 0.02) = 0.000% HB2 ASN 69 - HN GLU- 79 27.41 +/- 0.31 0.000% * 0.2874% (0.44 0.02 0.02) = 0.000% Distance limit 3.35 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 = 3.97, residual support = 53.6: O HB2 GLU- 79 - HN GLU- 79 2.40 +/- 0.22 99.995% * 92.1344% (0.09 3.97 53.63) = 100.000% kept HG2 PRO 52 - HN GLU- 79 14.61 +/- 1.13 0.003% * 1.3490% (0.27 0.02 0.02) = 0.000% HG3 GLU- 25 - HN GLU- 79 15.45 +/- 0.65 0.002% * 1.9465% (0.39 0.02 0.02) = 0.000% HB2 PRO 58 - HN GLU- 79 20.53 +/- 0.74 0.000% * 2.4094% (0.49 0.02 0.02) = 0.000% HB3 PHE 97 - HN GLU- 79 21.31 +/- 0.63 0.000% * 1.0264% (0.21 0.02 0.02) = 0.000% HB2 GLN 116 - HN GLU- 79 24.80 +/- 0.78 0.000% * 0.6699% (0.14 0.02 0.02) = 0.000% HB2 GLU- 100 - HN GLU- 79 27.25 +/- 0.67 0.000% * 0.4643% (0.09 0.02 0.02) = 0.000% Distance limit 3.12 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 = 3.83, residual support = 53.6: O HB3 GLU- 79 - HN GLU- 79 2.96 +/- 0.40 99.902% * 98.1816% (0.59 3.83 53.63) = 100.000% kept HB2 GLN 90 - HN GLU- 79 10.31 +/- 0.98 0.087% * 0.4064% (0.47 0.02 0.02) = 0.000% HB3 GLU- 29 - HN GLU- 79 16.41 +/- 1.11 0.005% * 0.4908% (0.56 0.02 0.02) = 0.000% HG3 GLU- 29 - HN GLU- 79 16.18 +/- 0.78 0.005% * 0.3010% (0.35 0.02 0.02) = 0.000% QB GLU- 36 - HN GLU- 79 22.41 +/- 0.56 0.001% * 0.5270% (0.60 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLU- 79 28.61 +/- 0.46 0.000% * 0.0931% (0.11 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.09 A, kept. Peak 819 (2.79, 8.52, 119.25 ppm): 5 chemical-shift based assignments, quality = 0.487, support = 3.95, residual support = 37.6: O HB3 ASP- 78 - HN ASP- 78 2.94 +/- 0.32 99.424% * 97.1570% (0.49 3.95 37.58) = 99.994% kept QB CYS 50 - HN ASP- 78 7.74 +/- 0.56 0.386% * 0.9747% (0.97 0.02 0.02) = 0.004% QE LYS+ 74 - HN ASP- 78 9.06 +/- 1.30 0.187% * 0.9900% (0.98 0.02 0.02) = 0.002% HB2 PHE 72 - HN ASP- 78 16.88 +/- 0.55 0.003% * 0.2249% (0.22 0.02 0.02) = 0.000% HB3 ASN 69 - HN ASP- 78 27.72 +/- 0.47 0.000% * 0.6534% (0.65 0.02 0.02) = 0.000% Distance limit 3.50 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 = 0.973, support = 5.01, residual support = 36.0: O HB2 ASP- 78 - HN ASP- 78 2.20 +/- 0.20 94.842% * 52.4171% (0.98 5.00 37.58) = 95.341% kept HB2 ASP- 76 - HN ASP- 78 3.96 +/- 0.53 5.153% * 47.1382% (0.84 5.27 3.25) = 4.659% kept HB2 ASP- 86 - HN ASP- 78 12.41 +/- 0.36 0.004% * 0.0290% (0.14 0.02 0.02) = 0.000% HB2 ASN 28 - HN ASP- 78 17.37 +/- 0.37 0.000% * 0.0880% (0.41 0.02 0.02) = 0.000% QE LYS+ 33 - HN ASP- 78 20.43 +/- 1.71 0.000% * 0.1127% (0.53 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASP- 78 19.89 +/- 1.38 0.000% * 0.0595% (0.28 0.02 0.02) = 0.000% HB2 ASN 69 - HN ASP- 78 27.75 +/- 0.38 0.000% * 0.1555% (0.73 0.02 0.02) = 0.000% Distance limit 3.14 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 = 4.62, residual support = 28.8: O HA THR 77 - HN ASP- 78 3.49 +/- 0.04 99.854% * 99.6625% (0.92 4.62 28.76) = 100.000% kept HD2 PRO 93 - HN ASP- 78 11.43 +/- 0.65 0.087% * 0.1167% (0.25 0.02 0.02) = 0.000% HB2 TRP 27 - HN ASP- 78 12.25 +/- 0.46 0.055% * 0.1167% (0.25 0.02 0.02) = 0.000% HA LEU 31 - HN ASP- 78 18.72 +/- 0.50 0.004% * 0.1042% (0.22 0.02 0.02) = 0.000% Distance limit 4.02 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 = 2.43, residual support = 3.25: HA ASP- 76 - HN ASP- 78 3.56 +/- 0.11 99.999% * 99.6436% (0.95 2.43 3.25) = 100.000% kept HA LEU 67 - HN ASP- 78 24.52 +/- 1.19 0.001% * 0.3564% (0.41 0.02 0.02) = 0.000% Distance limit 4.13 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 = 4.04, residual support = 37.8: O HA THR 77 - HN THR 77 2.77 +/- 0.02 99.911% * 99.4311% (0.98 4.04 37.78) = 100.000% kept HD2 PRO 93 - HN THR 77 9.45 +/- 0.58 0.068% * 0.2845% (0.57 0.02 0.02) = 0.000% HB2 TRP 27 - HN THR 77 11.48 +/- 0.40 0.020% * 0.2845% (0.57 0.02 0.02) = 0.000% Distance limit 3.77 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 = 0.917, support = 3.45, residual support = 16.8: HB2 ASP- 76 - HN THR 77 4.49 +/- 0.21 55.459% * 60.1812% (1.00 3.64 10.54) = 65.620% kept HB2 ASP- 78 - HN THR 77 4.67 +/- 0.22 44.504% * 39.2924% (0.76 3.10 28.76) = 34.380% kept HB2 ASN 28 - HN THR 77 16.70 +/- 0.34 0.021% * 0.0581% (0.18 0.02 0.02) = 0.000% QE LYS+ 33 - HN THR 77 19.31 +/- 1.67 0.010% * 0.0827% (0.25 0.02 0.02) = 0.000% HB2 ASN 69 - HN THR 77 25.64 +/- 0.36 0.002% * 0.3200% (0.97 0.02 0.02) = 0.000% QE LYS+ 66 - HN THR 77 21.55 +/- 0.74 0.005% * 0.0656% (0.20 0.02 0.02) = 0.000% Distance limit 4.58 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 = 10.5: HB3 ASP- 76 - HN THR 77 3.99 +/- 0.26 96.063% * 95.2549% (0.57 3.64 10.54) = 99.983% kept QG GLN 90 - HN THR 77 7.76 +/- 0.97 2.556% * 0.3155% (0.34 0.02 0.02) = 0.009% HG3 MET 92 - HN THR 77 9.98 +/- 1.27 0.597% * 0.9250% (1.00 0.02 0.02) = 0.006% HB2 ASP- 44 - HN THR 77 9.31 +/- 0.49 0.693% * 0.1831% (0.20 0.02 0.02) = 0.001% HB2 GLU- 29 - HN THR 77 17.46 +/- 0.80 0.015% * 0.9067% (0.98 0.02 0.02) = 0.000% HB3 PHE 72 - HN THR 77 14.89 +/- 0.79 0.041% * 0.2572% (0.28 0.02 0.02) = 0.000% HG12 ILE 119 - HN THR 77 18.32 +/- 0.89 0.012% * 0.6354% (0.69 0.02 0.02) = 0.000% HB2 ASP- 105 - HN THR 77 18.98 +/- 0.49 0.009% * 0.7407% (0.80 0.02 0.02) = 0.000% QG GLU- 14 - HN THR 77 19.74 +/- 1.73 0.007% * 0.2059% (0.22 0.02 0.02) = 0.000% QG GLU- 15 - HN THR 77 20.24 +/- 1.08 0.006% * 0.1252% (0.14 0.02 0.02) = 0.000% HG2 GLU- 100 - HN THR 77 25.79 +/- 0.53 0.001% * 0.4503% (0.49 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.02 A, kept. Peak 826 (1.32, 9.27, 119.07 ppm): 9 chemical-shift based assignments, quality = 0.607, support = 4.04, residual support = 37.8: QG2 THR 77 - HN THR 77 1.98 +/- 0.10 99.857% * 96.1045% (0.61 4.04 37.78) = 100.000% kept HB3 LEU 80 - HN THR 77 6.64 +/- 1.04 0.121% * 0.3227% (0.41 0.02 0.02) = 0.000% HB3 ASP- 44 - HN THR 77 8.64 +/- 0.68 0.017% * 0.1747% (0.22 0.02 0.02) = 0.000% QB ALA 88 - HN THR 77 10.78 +/- 0.24 0.004% * 0.7424% (0.95 0.02 0.02) = 0.000% HB2 LEU 31 - HN THR 77 16.71 +/- 0.60 0.000% * 0.4444% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN THR 77 17.44 +/- 0.61 0.000% * 0.5077% (0.65 0.02 0.02) = 0.000% HB2 LEU 63 - HN THR 77 16.10 +/- 0.48 0.000% * 0.2422% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN THR 77 24.23 +/- 0.56 0.000% * 0.7039% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN THR 77 26.95 +/- 0.45 0.000% * 0.7574% (0.97 0.02 0.02) = 0.000% Distance limit 3.19 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 = 2.61, residual support = 3.84: QB ALA 47 - HN THR 77 3.99 +/- 0.30 99.747% * 98.6323% (0.90 2.61 3.84) = 99.999% kept QG1 VAL 42 - HN THR 77 11.81 +/- 0.58 0.173% * 0.6742% (0.80 0.02 0.02) = 0.001% QB ALA 64 - HN THR 77 13.82 +/- 0.37 0.064% * 0.3160% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN THR 77 17.91 +/- 1.46 0.015% * 0.3775% (0.45 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.04 A, kept. Peak 828 (3.72, 8.53, 128.95 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.14, residual support = 83.2: O HA VAL 75 - HN VAL 75 2.93 +/- 0.00 99.931% * 99.3914% (0.97 5.14 83.25) = 100.000% kept HD3 PRO 58 - HN VAL 75 12.26 +/- 0.59 0.020% * 0.3927% (0.98 0.02 0.02) = 0.000% HA ALA 61 - HN VAL 75 10.62 +/- 0.51 0.047% * 0.1366% (0.34 0.02 0.02) = 0.000% HD2 PRO 68 - HN VAL 75 17.90 +/- 1.53 0.002% * 0.0793% (0.20 0.02 0.02) = 0.000% Distance limit 3.66 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 4.35 +/- 0.56 97.590% * 87.0932% (0.87 0.75 0.75) = 99.947% kept HB3 PHE 72 - HN VAL 75 9.12 +/- 0.71 1.543% * 2.0462% (0.76 0.02 0.02) = 0.037% QG GLN 90 - HN VAL 75 11.91 +/- 1.27 0.409% * 1.8392% (0.69 0.02 0.02) = 0.009% QG GLU- 14 - HN VAL 75 15.36 +/- 1.64 0.104% * 2.2364% (0.84 0.02 0.02) = 0.003% QG GLU- 15 - HN VAL 75 15.19 +/- 1.13 0.080% * 2.5328% (0.95 0.02 0.02) = 0.002% HG2 MET 92 - HN VAL 75 12.98 +/- 0.67 0.172% * 0.4689% (0.18 0.02 0.02) = 0.001% HG12 ILE 119 - HN VAL 75 14.82 +/- 1.00 0.072% * 0.9133% (0.34 0.02 0.02) = 0.001% QB MET 11 - HN VAL 75 21.99 +/- 2.78 0.020% * 2.4012% (0.90 0.02 0.02) = 0.001% HG3 GLU- 36 - HN VAL 75 20.82 +/- 0.60 0.010% * 0.4689% (0.18 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 4 structures by 0.25 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 = 0.212, support = 4.3, residual support = 26.9: HB3 LYS+ 74 - HN VAL 75 4.14 +/- 0.17 84.751% * 44.8458% (0.20 4.40 27.66) = 97.243% kept HG LEU 73 - HN VAL 75 7.75 +/- 0.30 2.081% * 47.5934% (0.76 1.21 0.30) = 2.534% kept HG LEU 80 - HN VAL 75 6.82 +/- 0.93 6.240% * 0.8944% (0.87 0.02 0.53) = 0.143% HB2 LEU 80 - HN VAL 75 7.07 +/- 1.32 5.541% * 0.3517% (0.34 0.02 0.53) = 0.050% QB ALA 61 - HN VAL 75 9.51 +/- 0.46 0.621% * 1.0107% (0.98 0.02 0.02) = 0.016% QB ALA 110 - HN VAL 75 10.85 +/- 0.38 0.278% * 0.8613% (0.84 0.02 0.02) = 0.006% HG12 ILE 19 - HN VAL 75 10.94 +/- 0.25 0.253% * 0.7880% (0.76 0.02 0.02) = 0.005% QG LYS+ 66 - HN VAL 75 15.62 +/- 0.65 0.031% * 0.9518% (0.92 0.02 0.02) = 0.001% HB3 LEU 67 - HN VAL 75 16.18 +/- 0.90 0.026% * 1.0288% (1.00 0.02 0.02) = 0.001% HB3 LEU 115 - HN VAL 75 13.03 +/- 0.59 0.093% * 0.2867% (0.28 0.02 0.02) = 0.001% HG LEU 40 - HN VAL 75 14.74 +/- 1.32 0.049% * 0.2867% (0.28 0.02 0.02) = 0.000% HG LEU 67 - HN VAL 75 16.57 +/- 0.98 0.023% * 0.2041% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN VAL 75 20.89 +/- 0.81 0.005% * 0.6670% (0.65 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN VAL 75 20.37 +/- 0.82 0.006% * 0.2296% (0.22 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.03 A, kept. Peak 831 (1.26, 8.53, 128.95 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 5.66, residual support = 27.7: HG2 LYS+ 74 - HN VAL 75 3.04 +/- 0.68 98.433% * 95.2078% (0.45 5.66 27.66) = 99.990% kept QG2 ILE 56 - HN VAL 75 7.76 +/- 1.23 1.074% * 0.6505% (0.87 0.02 0.02) = 0.007% QB ALA 91 - HN VAL 75 10.39 +/- 0.23 0.113% * 0.7237% (0.97 0.02 0.02) = 0.001% QG2 THR 23 - HN VAL 75 9.80 +/- 0.30 0.171% * 0.2558% (0.34 0.02 0.02) = 0.000% HG13 ILE 19 - HN VAL 75 10.91 +/- 0.26 0.084% * 0.5151% (0.69 0.02 0.02) = 0.000% QB ALA 34 - HN VAL 75 11.71 +/- 0.34 0.057% * 0.5151% (0.69 0.02 0.02) = 0.000% QG2 THR 39 - HN VAL 75 13.79 +/- 0.50 0.022% * 0.7237% (0.97 0.02 0.02) = 0.000% HG LEU 71 - HN VAL 75 12.53 +/- 0.99 0.042% * 0.3083% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN VAL 75 19.19 +/- 0.94 0.003% * 0.3650% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN VAL 75 22.77 +/- 0.46 0.001% * 0.7350% (0.98 0.02 0.02) = 0.000% Distance limit 4.23 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 = 0.925, support = 4.46, residual support = 80.8: O HB VAL 75 - HN VAL 75 2.69 +/- 0.41 93.884% * 57.5120% (0.95 4.38 83.25) = 95.516% kept HG3 LYS+ 74 - HN VAL 75 4.43 +/- 0.48 6.058% * 41.8367% (0.49 6.19 27.66) = 4.484% kept QD1 LEU 67 - HN VAL 75 12.74 +/- 0.91 0.018% * 0.2016% (0.73 0.02 0.02) = 0.000% QD2 LEU 40 - HN VAL 75 12.95 +/- 0.61 0.011% * 0.2122% (0.76 0.02 0.02) = 0.000% QD1 ILE 119 - HN VAL 75 11.82 +/- 0.67 0.020% * 0.0692% (0.25 0.02 0.02) = 0.000% QG2 ILE 103 - HN VAL 75 13.66 +/- 0.42 0.008% * 0.1684% (0.61 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.04 A, kept. Peak 833 (0.76, 8.53, 128.95 ppm): 9 chemical-shift based assignments, quality = 0.635, support = 0.633, residual support = 1.51: QG2 THR 46 - HN VAL 75 3.93 +/- 0.42 81.982% * 21.3569% (0.69 0.37 1.95) = 73.927% kept QD2 LEU 73 - HN VAL 75 6.16 +/- 1.00 9.634% * 54.2880% (0.41 1.58 0.30) = 22.083% kept QG1 VAL 43 - HN VAL 75 6.71 +/- 0.50 4.722% * 19.1283% (0.97 0.24 0.02) = 3.814% kept QG2 VAL 18 - HN VAL 75 7.36 +/- 0.69 2.486% * 1.3387% (0.80 0.02 0.02) = 0.141% QD1 ILE 19 - HN VAL 75 9.33 +/- 0.53 0.557% * 0.5703% (0.34 0.02 0.02) = 0.013% HG LEU 31 - HN VAL 75 10.58 +/- 0.75 0.267% * 0.9465% (0.57 0.02 0.02) = 0.011% QG1 VAL 41 - HN VAL 75 11.98 +/- 0.46 0.117% * 1.6682% (1.00 0.02 0.02) = 0.008% QD1 ILE 56 - HN VAL 75 10.81 +/- 0.39 0.216% * 0.3309% (0.20 0.02 0.02) = 0.003% QD2 LEU 104 - HN VAL 75 16.12 +/- 0.42 0.019% * 0.3722% (0.22 0.02 0.02) = 0.000% Distance limit 4.23 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 = 83.2: QG1 VAL 75 - HN VAL 75 3.23 +/- 0.72 99.939% * 99.6790% (0.92 5.14 83.25) = 100.000% kept QD1 LEU 115 - HN VAL 75 12.04 +/- 0.99 0.061% * 0.3210% (0.76 0.02 0.02) = 0.000% Distance limit 4.27 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 = 83.2: QG2 VAL 75 - HN VAL 75 3.28 +/- 0.17 98.803% * 99.5149% (0.49 4.98 83.25) = 99.997% kept QD1 ILE 89 - HN VAL 75 7.80 +/- 1.08 0.830% * 0.2049% (0.25 0.02 0.02) = 0.002% QG2 VAL 42 - HN VAL 75 9.08 +/- 1.12 0.367% * 0.2803% (0.34 0.02 0.02) = 0.001% Distance limit 3.70 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 = 0.649, support = 4.35, residual support = 164.9: O HB3 LYS+ 74 - HN LYS+ 74 2.75 +/- 0.22 64.572% * 81.4108% (0.71 4.23 178.04) = 90.331% kept HB3 LEU 73 - HN LYS+ 74 3.08 +/- 0.21 34.736% * 16.1939% (0.11 5.44 41.69) = 9.666% kept HG12 ILE 19 - HN LYS+ 74 6.63 +/- 0.20 0.348% * 0.2339% (0.43 0.02 8.25) = 0.001% HB2 LEU 80 - HN LYS+ 74 9.12 +/- 1.01 0.067% * 0.3722% (0.68 0.02 0.02) = 0.000% HG LEU 80 - HN LYS+ 74 8.48 +/- 1.06 0.102% * 0.1877% (0.34 0.02 0.02) = 0.000% QB ALA 61 - HN LYS+ 74 8.83 +/- 0.62 0.061% * 0.1190% (0.22 0.02 0.02) = 0.000% HB VAL 42 - HN LYS+ 74 8.80 +/- 0.71 0.066% * 0.0763% (0.14 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 74 15.67 +/- 2.60 0.017% * 0.2339% (0.43 0.02 0.02) = 0.000% QB LEU 98 - HN LYS+ 74 12.74 +/- 0.51 0.007% * 0.3346% (0.61 0.02 0.02) = 0.000% QB ALA 110 - HN LYS+ 74 13.60 +/- 0.50 0.005% * 0.2029% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 74 12.37 +/- 0.96 0.010% * 0.0962% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 74 13.05 +/- 1.08 0.006% * 0.0763% (0.14 0.02 0.02) = 0.000% HB3 LEU 67 - HN LYS+ 74 13.74 +/- 0.72 0.005% * 0.0763% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LYS+ 74 20.94 +/- 0.89 0.000% * 0.3857% (0.71 0.02 0.02) = 0.000% Distance limit 3.12 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 = 5.8, residual support = 41.7: QD2 LEU 73 - HN LYS+ 74 4.03 +/- 0.19 99.190% * 97.2732% (0.20 5.80 41.69) = 99.998% kept HG LEU 31 - HN LYS+ 74 9.51 +/- 0.67 0.677% * 0.2114% (0.12 0.02 0.02) = 0.001% QD1 ILE 56 - HN LYS+ 74 12.69 +/- 0.51 0.108% * 0.6352% (0.37 0.02 0.02) = 0.001% QD2 LEU 123 - HN LYS+ 74 16.86 +/- 0.90 0.020% * 0.6835% (0.40 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LYS+ 74 21.05 +/- 0.90 0.005% * 1.1966% (0.70 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 1 structures by 0.38 A, kept. Peak 838 (1.70, 8.48, 121.30 ppm): 10 chemical-shift based assignments, quality = 0.636, support = 5.66, residual support = 41.7: HB2 LEU 73 - HN LYS+ 74 3.12 +/- 0.54 99.878% * 97.9419% (0.64 5.66 41.69) = 100.000% kept QG1 ILE 56 - HN LYS+ 74 11.96 +/- 0.55 0.059% * 0.2187% (0.40 0.02 0.02) = 0.000% QD LYS+ 106 - HN LYS+ 74 15.52 +/- 1.31 0.016% * 0.3828% (0.70 0.02 0.02) = 0.000% HG3 PRO 93 - HN LYS+ 74 14.05 +/- 0.88 0.020% * 0.1317% (0.24 0.02 0.02) = 0.000% HB3 MET 92 - HN LYS+ 74 16.12 +/- 0.51 0.009% * 0.2952% (0.54 0.02 0.02) = 0.000% QD LYS+ 99 - HN LYS+ 74 17.22 +/- 0.61 0.006% * 0.3854% (0.71 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN LYS+ 74 17.70 +/- 0.75 0.006% * 0.1732% (0.32 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LYS+ 74 22.25 +/- 0.52 0.001% * 0.2498% (0.46 0.02 0.02) = 0.000% HB2 LEU 123 - HN LYS+ 74 20.73 +/- 0.76 0.002% * 0.1450% (0.27 0.02 0.02) = 0.000% QD LYS+ 102 - HN LYS+ 74 19.52 +/- 0.70 0.003% * 0.0764% (0.14 0.02 0.02) = 0.000% Distance limit 4.13 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 = 0.466, support = 0.0198, residual support = 0.0198: HB2 LEU 71 - HN LYS+ 74 9.31 +/- 0.36 58.985% * 5.8297% (0.27 0.02 0.02) = 40.710% kept HB VAL 41 - HN LYS+ 74 11.79 +/- 0.71 14.960% * 15.4986% (0.71 0.02 0.02) = 27.449% kept QB LYS+ 66 - HN LYS+ 74 13.84 +/- 0.42 5.510% * 14.9905% (0.68 0.02 0.02) = 9.779% kept QB LYS+ 65 - HN LYS+ 74 12.44 +/- 0.48 10.615% * 6.3858% (0.29 0.02 0.02) = 8.025% kept HG2 PRO 93 - HN LYS+ 74 14.54 +/- 0.86 4.425% * 11.8708% (0.54 0.02 0.02) = 6.219% kept HG12 ILE 103 - HN LYS+ 74 16.19 +/- 0.70 2.174% * 14.6936% (0.67 0.02 0.02) = 3.782% kept HB3 PRO 52 - HN LYS+ 74 17.33 +/- 0.91 1.512% * 11.2793% (0.51 0.02 0.02) = 2.019% kept QB LYS+ 102 - HN LYS+ 74 18.05 +/- 0.64 1.120% * 8.1723% (0.37 0.02 0.02) = 1.083% kept HG LEU 123 - HN LYS+ 74 19.72 +/- 1.33 0.699% * 11.2793% (0.51 0.02 0.02) = 0.934% Distance limit 4.36 A violated in 20 structures by 4.16 A, eliminated. Peak unassigned. Peak 840 (2.28, 8.95, 120.59 ppm): 9 chemical-shift based assignments, quality = 0.781, support = 4.59, residual support = 34.4: HB3 PHE 72 - HN LEU 73 3.82 +/- 0.33 67.592% * 69.1699% (0.76 5.12 39.80) = 83.252% kept HB2 ASP- 44 - HN LEU 73 4.43 +/- 0.46 31.992% * 29.3965% (0.87 1.92 7.39) = 16.746% kept QG GLU- 15 - HN LEU 73 10.64 +/- 1.29 0.228% * 0.3343% (0.95 0.02 0.02) = 0.001% QG GLU- 14 - HN LEU 73 12.42 +/- 1.61 0.089% * 0.2952% (0.84 0.02 0.02) = 0.000% HG12 ILE 119 - HN LEU 73 12.42 +/- 0.95 0.061% * 0.1206% (0.34 0.02 0.02) = 0.000% QG GLN 90 - HN LEU 73 16.69 +/- 1.23 0.011% * 0.2428% (0.69 0.02 0.02) = 0.000% QB MET 11 - HN LEU 73 19.01 +/- 2.26 0.007% * 0.3169% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 73 16.09 +/- 0.66 0.013% * 0.0619% (0.18 0.02 0.02) = 0.000% HG2 MET 92 - HN LEU 73 17.65 +/- 0.70 0.007% * 0.0619% (0.18 0.02 0.02) = 0.000% Distance limit 4.31 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 = 6.19, residual support = 166.4: O HB2 LEU 73 - HN LEU 73 3.26 +/- 0.33 99.794% * 98.0175% (0.99 6.19 166.36) = 100.000% kept QD LYS+ 106 - HN LEU 73 12.89 +/- 1.26 0.031% * 0.2867% (0.90 0.02 0.02) = 0.000% QG1 ILE 56 - HN LEU 73 10.89 +/- 0.42 0.083% * 0.0797% (0.25 0.02 0.02) = 0.000% QD LYS+ 99 - HN LEU 73 13.42 +/- 0.64 0.023% * 0.2773% (0.87 0.02 0.02) = 0.000% HG3 PRO 93 - HN LEU 73 14.40 +/- 0.74 0.017% * 0.2196% (0.69 0.02 0.02) = 0.000% HB3 MET 92 - HN LEU 73 16.20 +/- 0.51 0.008% * 0.3169% (0.99 0.02 0.02) = 0.000% HB2 LEU 123 - HN LEU 73 16.89 +/- 0.69 0.006% * 0.2322% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN LEU 73 13.53 +/- 0.82 0.022% * 0.0560% (0.18 0.02 0.02) = 0.000% QD LYS+ 102 - HN LEU 73 16.40 +/- 0.73 0.007% * 0.1556% (0.49 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LEU 73 20.44 +/- 0.46 0.002% * 0.3024% (0.95 0.02 0.02) = 0.000% QD LYS+ 38 - HN LEU 73 16.16 +/- 0.50 0.007% * 0.0560% (0.18 0.02 0.02) = 0.000% Distance limit 3.62 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 = 0.447, support = 5.43, residual support = 122.5: O HB3 LEU 73 - HN LEU 73 3.82 +/- 0.04 62.873% * 35.0813% (0.41 6.21 166.36) = 72.191% kept HB VAL 42 - HN LEU 73 4.43 +/- 0.71 32.155% * 22.7038% (0.49 3.39 3.09) = 23.894% kept HB3 LYS+ 74 - HN LEU 73 6.37 +/- 0.30 2.945% * 40.5384% (0.87 3.40 41.69) = 3.907% kept HG12 ILE 19 - HN LEU 73 7.44 +/- 0.33 1.231% * 0.0764% (0.28 0.02 4.47) = 0.003% QB LEU 98 - HN LEU 73 9.57 +/- 0.64 0.259% * 0.2742% (1.00 0.02 0.02) = 0.002% HG3 LYS+ 33 - HN LEU 73 10.93 +/- 0.55 0.120% * 0.1556% (0.57 0.02 0.02) = 0.001% HB2 LEU 80 - HN LEU 73 11.77 +/- 0.96 0.084% * 0.1888% (0.69 0.02 0.02) = 0.001% HG3 LYS+ 65 - HN LEU 73 11.99 +/- 0.84 0.075% * 0.1338% (0.49 0.02 0.02) = 0.000% HG LEU 80 - HN LEU 73 10.90 +/- 1.05 0.141% * 0.0544% (0.20 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 73 16.27 +/- 2.16 0.022% * 0.2537% (0.92 0.02 0.02) = 0.000% QB ALA 110 - HN LEU 73 13.15 +/- 0.39 0.038% * 0.0612% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 73 13.44 +/- 1.07 0.037% * 0.0612% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LEU 73 16.90 +/- 0.98 0.009% * 0.2295% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 73 17.60 +/- 1.17 0.007% * 0.1031% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 73 18.98 +/- 0.49 0.004% * 0.0848% (0.31 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.09 A, kept. Peak 843 (0.78, 8.95, 120.59 ppm): 7 chemical-shift based assignments, quality = 0.972, support = 7.91, residual support = 165.0: QD2 LEU 73 - HN LEU 73 2.34 +/- 0.71 93.740% * 85.7955% (0.98 7.97 166.36) = 99.205% kept QG1 VAL 43 - HN LEU 73 4.79 +/- 0.54 4.734% * 13.5872% (0.38 3.30 8.24) = 0.793% QG2 VAL 18 - HN LEU 73 5.41 +/- 0.49 1.215% * 0.0434% (0.20 0.02 0.02) = 0.001% HG LEU 31 - HN LEU 73 8.34 +/- 0.73 0.142% * 0.2190% (1.00 0.02 3.29) = 0.000% QG1 VAL 41 - HN LEU 73 8.18 +/- 0.49 0.149% * 0.1243% (0.57 0.02 0.02) = 0.000% QD1 ILE 56 - HN LEU 73 11.57 +/- 0.31 0.017% * 0.1758% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LEU 73 17.03 +/- 0.92 0.002% * 0.0547% (0.25 0.02 0.02) = 0.000% Distance limit 3.75 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 = 0.562, support = 6.14, residual support = 165.1: QD1 LEU 73 - HN LEU 73 4.11 +/- 0.12 81.073% * 92.1409% (0.57 6.19 166.36) = 99.234% kept QG2 VAL 41 - HN LEU 73 6.12 +/- 0.50 8.597% * 6.3541% (0.61 0.40 0.02) = 0.726% QD1 LEU 63 - HN LEU 73 6.63 +/- 0.64 5.569% * 0.2979% (0.57 0.02 0.02) = 0.022% QD2 LEU 63 - HN LEU 73 8.16 +/- 0.64 1.489% * 0.5262% (1.00 0.02 0.02) = 0.010% QD2 LEU 98 - HN LEU 73 8.00 +/- 0.74 1.809% * 0.2163% (0.41 0.02 0.02) = 0.005% QD1 LEU 80 - HN LEU 73 9.62 +/- 1.10 0.645% * 0.2163% (0.41 0.02 0.02) = 0.002% QD2 LEU 80 - HN LEU 73 9.54 +/- 0.73 0.598% * 0.1171% (0.22 0.02 0.02) = 0.001% QD2 LEU 115 - HN LEU 73 11.10 +/- 0.53 0.220% * 0.1312% (0.25 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.05 A, kept. Peak 845 (0.39, 8.95, 120.59 ppm): 4 chemical-shift based assignments, quality = 0.515, support = 1.58, residual support = 2.42: QG1 VAL 42 - HN LEU 73 3.64 +/- 0.88 86.443% * 32.9780% (0.45 1.49 3.09) = 76.131% kept QB ALA 64 - HN LEU 73 5.50 +/- 0.40 13.482% * 66.2907% (0.73 1.85 0.27) = 23.868% kept QB ALA 47 - HN LEU 73 13.15 +/- 0.41 0.061% * 0.5585% (0.57 0.02 0.02) = 0.001% HG2 LYS+ 112 - HN LEU 73 17.18 +/- 1.27 0.014% * 0.1728% (0.18 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.04 A, kept. Peak 846 (0.07, 8.95, 120.59 ppm): 4 chemical-shift based assignments, quality = 0.247, support = 2.06, residual support = 8.16: QG2 VAL 43 - HN LEU 73 4.43 +/- 0.55 79.291% * 92.2710% (0.25 2.08 8.24) = 99.031% kept QD2 LEU 31 - HN LEU 73 5.98 +/- 0.88 19.136% * 3.5544% (1.00 0.02 3.29) = 0.921% QG2 VAL 83 - HN LEU 73 9.10 +/- 0.24 1.092% * 2.5810% (0.73 0.02 0.02) = 0.038% QD1 ILE 89 - HN LEU 73 10.72 +/- 0.94 0.481% * 1.5936% (0.45 0.02 0.02) = 0.010% Distance limit 4.36 A violated in 3 structures by 0.26 A, kept. Peak 847 (2.84, 9.36, 127.59 ppm): 4 chemical-shift based assignments, quality = 0.549, support = 4.92, residual support = 83.9: O HB2 PHE 72 - HN PHE 72 3.07 +/- 0.59 94.690% * 49.8402% (0.53 5.04 86.12) = 94.837% kept HA ALA 64 - HN PHE 72 5.36 +/- 0.34 5.135% * 50.0274% (0.97 2.76 42.81) = 5.163% kept HB3 ASN 69 - HN PHE 72 9.80 +/- 0.48 0.148% * 0.0580% (0.15 0.02 0.02) = 0.000% HB3 ASN 35 - HN PHE 72 13.12 +/- 0.59 0.027% * 0.0744% (0.20 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.01 A, kept. Peak 848 (2.28, 9.36, 127.59 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 5.28, residual support = 86.1: O HB3 PHE 72 - HN PHE 72 3.09 +/- 0.55 96.895% * 97.6191% (0.76 5.28 86.12) = 99.985% kept QG GLU- 15 - HN PHE 72 7.23 +/- 1.45 2.548% * 0.4574% (0.95 0.02 0.02) = 0.012% HB2 ASP- 44 - HN PHE 72 8.34 +/- 0.40 0.375% * 0.4194% (0.87 0.02 0.02) = 0.002% QG GLU- 14 - HN PHE 72 10.17 +/- 1.54 0.122% * 0.4039% (0.84 0.02 0.02) = 0.001% HG12 ILE 119 - HN PHE 72 13.52 +/- 1.03 0.026% * 0.1649% (0.34 0.02 0.02) = 0.000% QB MET 11 - HN PHE 72 16.48 +/- 2.03 0.009% * 0.4337% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HN PHE 72 13.52 +/- 0.86 0.021% * 0.0847% (0.18 0.02 0.02) = 0.000% QG GLN 90 - HN PHE 72 20.49 +/- 1.27 0.002% * 0.3322% (0.69 0.02 0.02) = 0.000% HG2 MET 92 - HN PHE 72 21.83 +/- 0.69 0.001% * 0.0847% (0.18 0.02 0.02) = 0.000% Distance limit 4.15 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 = 0.985, support = 3.92, residual support = 19.2: HG LEU 71 - HN PHE 72 4.68 +/- 0.65 51.194% * 90.2041% (0.99 4.08 20.05) = 95.924% kept HG13 ILE 19 - HN PHE 72 5.53 +/- 0.84 28.816% * 4.4466% (0.95 0.21 0.02) = 2.662% kept QG2 THR 39 - HN PHE 72 5.65 +/- 0.57 18.990% * 3.5663% (0.65 0.25 0.02) = 1.407% kept HG2 LYS+ 74 - HN PHE 72 10.22 +/- 1.06 0.624% * 0.4453% (1.00 0.02 0.02) = 0.006% HG3 LYS+ 99 - HN PHE 72 12.60 +/- 1.18 0.156% * 0.4463% (1.00 0.02 0.02) = 0.001% QG2 ILE 56 - HN PHE 72 12.42 +/- 0.85 0.144% * 0.0994% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN PHE 72 15.07 +/- 0.54 0.045% * 0.1675% (0.38 0.02 0.02) = 0.000% QB ALA 91 - HN PHE 72 18.26 +/- 0.54 0.014% * 0.2887% (0.65 0.02 0.02) = 0.000% HG12 ILE 89 - HN PHE 72 18.36 +/- 0.75 0.014% * 0.1835% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN PHE 72 21.96 +/- 0.35 0.005% * 0.1522% (0.34 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.17 A, kept. Peak 850 (0.96, 9.36, 127.59 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.4, residual support = 20.0: QD2 LEU 71 - HN PHE 72 3.04 +/- 0.23 90.941% * 98.6800% (0.97 5.40 20.05) = 99.988% kept QD1 LEU 67 - HN PHE 72 6.26 +/- 1.72 8.639% * 0.1168% (0.31 0.02 35.54) = 0.011% QD2 LEU 40 - HN PHE 72 8.29 +/- 0.51 0.267% * 0.1053% (0.28 0.02 0.02) = 0.000% QG2 ILE 119 - HN PHE 72 10.64 +/- 0.72 0.059% * 0.3653% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN PHE 72 10.44 +/- 0.87 0.068% * 0.1992% (0.53 0.02 0.02) = 0.000% QD1 ILE 103 - HN PHE 72 13.52 +/- 0.68 0.015% * 0.3777% (1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HN PHE 72 13.62 +/- 0.29 0.012% * 0.1556% (0.41 0.02 0.02) = 0.000% Distance limit 3.71 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 = 0.438, support = 1.49, residual support = 14.1: HA VAL 18 - HN PHE 72 4.23 +/- 0.37 83.601% * 26.9303% (0.31 1.50 6.40) = 73.648% kept HA VAL 70 - HN PHE 72 5.95 +/- 0.17 11.587% * 69.2587% (0.80 1.48 35.68) = 26.252% kept HA1 GLY 16 - HN PHE 72 7.99 +/- 1.32 3.904% * 0.6129% (0.53 0.02 0.02) = 0.078% HB2 SER 37 - HN PHE 72 10.52 +/- 0.49 0.388% * 1.0105% (0.87 0.02 0.02) = 0.013% HA LYS+ 33 - HN PHE 72 10.60 +/- 0.45 0.363% * 0.5670% (0.49 0.02 0.02) = 0.007% HA GLU- 29 - HN PHE 72 12.82 +/- 0.61 0.117% * 0.3974% (0.34 0.02 0.02) = 0.002% HA GLN 116 - HN PHE 72 16.20 +/- 0.88 0.030% * 0.9328% (0.80 0.02 0.02) = 0.001% HB2 SER 82 - HN PHE 72 19.81 +/- 0.73 0.008% * 0.2905% (0.25 0.02 0.02) = 0.000% Distance limit 4.63 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 = 6.24, residual support = 32.9: HB VAL 70 - HN LEU 71 4.05 +/- 0.11 98.014% * 98.9283% (0.98 6.24 32.88) = 99.997% kept QG GLN 17 - HN LEU 71 10.63 +/- 1.05 0.406% * 0.3229% (1.00 0.02 0.02) = 0.001% HB2 MET 96 - HN LEU 71 10.14 +/- 0.41 0.412% * 0.2093% (0.65 0.02 0.02) = 0.001% HB2 LYS+ 38 - HN LEU 71 9.76 +/- 0.42 0.537% * 0.0900% (0.28 0.02 0.02) = 0.000% HG2 GLU- 100 - HN LEU 71 9.68 +/- 0.73 0.612% * 0.0720% (0.22 0.02 0.02) = 0.000% HB2 GLU- 25 - HN LEU 71 18.59 +/- 0.54 0.011% * 0.3207% (0.99 0.02 0.02) = 0.000% HB3 ASP- 76 - HN LEU 71 19.46 +/- 0.70 0.008% * 0.0567% (0.18 0.02 0.02) = 0.000% Distance limit 4.21 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 = 6.29, residual support = 137.1: O HB2 LEU 71 - HN LEU 71 2.72 +/- 0.19 99.174% * 98.4611% (0.98 6.29 137.12) = 99.999% kept HB VAL 41 - HN LEU 71 6.43 +/- 0.39 0.701% * 0.1433% (0.45 0.02 3.93) = 0.001% QB LYS+ 66 - HN LEU 71 9.61 +/- 0.59 0.059% * 0.2067% (0.65 0.02 0.02) = 0.000% QB LYS+ 102 - HN LEU 71 11.59 +/- 1.09 0.021% * 0.3189% (1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HN LEU 71 11.58 +/- 0.19 0.018% * 0.3167% (0.99 0.02 0.02) = 0.000% HB3 GLN 17 - HN LEU 71 12.44 +/- 1.03 0.014% * 0.1681% (0.53 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 71 12.42 +/- 0.54 0.013% * 0.0986% (0.31 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 71 19.79 +/- 0.70 0.001% * 0.2866% (0.90 0.02 0.02) = 0.000% Distance limit 3.18 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 = 0.984, support = 5.75, residual support = 134.3: HG LEU 71 - HN LEU 71 4.38 +/- 0.43 9.585% * 98.1162% (0.99 5.87 137.12) = 97.943% kept QG2 THR 39 - HN LEU 71 2.83 +/- 0.40 90.029% * 0.2181% (0.65 0.02 0.02) = 2.045% kept HG3 LYS+ 99 - HN LEU 71 8.22 +/- 1.17 0.242% * 0.3371% (1.00 0.02 0.02) = 0.008% HG13 ILE 19 - HN LEU 71 9.46 +/- 0.97 0.100% * 0.3189% (0.95 0.02 0.02) = 0.003% HG2 LYS+ 74 - HN LEU 71 13.63 +/- 1.05 0.009% * 0.3364% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN LEU 71 11.46 +/- 0.43 0.024% * 0.1265% (0.38 0.02 0.02) = 0.000% QG2 ILE 56 - HN LEU 71 14.08 +/- 0.72 0.008% * 0.0751% (0.22 0.02 0.02) = 0.000% QB ALA 91 - HN LEU 71 19.64 +/- 0.98 0.001% * 0.2181% (0.65 0.02 0.02) = 0.000% HG12 ILE 89 - HN LEU 71 19.11 +/- 0.68 0.001% * 0.1386% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN LEU 71 22.33 +/- 0.49 0.000% * 0.1150% (0.34 0.02 0.02) = 0.000% Distance limit 3.14 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 = 0.916, support = 5.82, residual support = 78.7: QG1 VAL 70 - HN LEU 71 3.95 +/- 0.17 54.241% * 50.1622% (0.98 5.46 32.88) = 56.000% kept QD1 LEU 71 - HN LEU 71 4.04 +/- 0.67 43.411% * 49.2366% (0.84 6.29 137.12) = 43.992% kept QG1 VAL 18 - HN LEU 71 8.33 +/- 1.11 0.897% * 0.1875% (1.00 0.02 0.02) = 0.003% HB3 LEU 63 - HN LEU 71 7.82 +/- 0.85 1.056% * 0.1288% (0.69 0.02 0.02) = 0.003% QD1 LEU 123 - HN LEU 71 10.05 +/- 1.15 0.270% * 0.1566% (0.84 0.02 0.02) = 0.001% HB3 LEU 104 - HN LEU 71 11.11 +/- 0.50 0.115% * 0.0912% (0.49 0.02 0.02) = 0.000% QG1 VAL 108 - HN LEU 71 16.62 +/- 0.38 0.010% * 0.0371% (0.20 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.01 A, kept. Peak 857 (0.19, 8.15, 128.27 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 6.44, residual support = 32.9: QG2 VAL 70 - HN LEU 71 2.27 +/- 0.15 100.000% *100.0000% (0.73 6.44 32.88) = 100.000% kept Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 858 (2.19, 7.98, 124.64 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 4.31, residual support = 81.7: O HB VAL 70 - HN VAL 70 2.54 +/- 0.21 99.928% * 98.3056% (0.76 4.31 81.66) = 100.000% kept QG GLN 17 - HN VAL 70 9.67 +/- 1.26 0.048% * 0.4982% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN VAL 70 11.32 +/- 0.65 0.018% * 0.3377% (0.57 0.02 0.02) = 0.000% HB2 MET 96 - HN VAL 70 13.68 +/- 0.39 0.005% * 0.2035% (0.34 0.02 0.02) = 0.000% HB2 GLU- 25 - HN VAL 70 22.05 +/- 0.77 0.000% * 0.5506% (0.92 0.02 0.02) = 0.000% HG3 GLU- 29 - HN VAL 70 18.96 +/- 1.32 0.001% * 0.1045% (0.18 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.01 A, kept. Peak 859 (1.44, 7.98, 124.64 ppm): 11 chemical-shift based assignments, quality = 0.727, support = 0.458, residual support = 3.23: HB3 LEU 67 - HN VAL 70 4.22 +/- 1.18 70.755% * 14.2221% (0.87 0.24 0.40) = 56.971% kept HG LEU 67 - HN VAL 70 5.46 +/- 0.75 20.848% * 26.5869% (0.49 0.79 0.40) = 31.381% kept HG LEU 40 - HN VAL 70 7.03 +/- 0.56 4.951% * 31.4472% (0.61 0.75 32.65) = 8.814% kept QG LYS+ 66 - HN VAL 70 8.44 +/- 0.75 2.298% * 21.2543% (0.98 0.31 0.02) = 2.765% kept HG LEU 73 - HN VAL 70 9.94 +/- 0.37 0.525% * 1.3704% (0.99 0.02 0.02) = 0.041% QB ALA 61 - HN VAL 70 11.09 +/- 0.45 0.245% * 1.0040% (0.73 0.02 0.02) = 0.014% HG12 ILE 19 - HN VAL 70 10.84 +/- 0.98 0.294% * 0.5684% (0.41 0.02 0.02) = 0.009% HG2 LYS+ 102 - HN VAL 70 16.75 +/- 1.31 0.026% * 1.3079% (0.95 0.02 0.02) = 0.002% HB3 LEU 115 - HN VAL 70 15.84 +/- 0.76 0.037% * 0.8386% (0.61 0.02 0.02) = 0.002% QB ALA 110 - HN VAL 70 18.13 +/- 0.43 0.014% * 0.6730% (0.49 0.02 0.02) = 0.001% HG LEU 80 - HN VAL 70 20.12 +/- 1.08 0.007% * 0.7274% (0.53 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 4 structures by 0.18 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 = 4.85, residual support = 81.7: QG1 VAL 70 - HN VAL 70 2.53 +/- 0.43 98.836% * 98.2403% (0.92 4.85 81.66) = 99.996% kept QD1 LEU 71 - HN VAL 70 6.83 +/- 0.83 0.651% * 0.4387% (1.00 0.02 32.88) = 0.003% QD1 LEU 123 - HN VAL 70 8.13 +/- 1.36 0.135% * 0.4387% (1.00 0.02 0.02) = 0.001% QG1 VAL 18 - HN VAL 70 9.03 +/- 1.05 0.110% * 0.3664% (0.84 0.02 0.02) = 0.000% HB3 LEU 63 - HN VAL 70 7.15 +/- 0.84 0.259% * 0.1496% (0.34 0.02 0.02) = 0.000% HB3 LEU 104 - HN VAL 70 12.76 +/- 0.74 0.008% * 0.3664% (0.84 0.02 0.02) = 0.000% Distance limit 3.49 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 = 81.7: QG2 VAL 70 - HN VAL 70 3.74 +/- 0.05 100.000% *100.0000% (0.98 3.89 81.66) = 100.000% kept Distance limit 3.89 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 3.73 +/- 0.26 99.482% * 98.4373% (0.55 2.99 59.77) = 99.999% kept QE LYS+ 66 - HD22 ASN 69 10.25 +/- 1.55 0.357% * 0.1496% (0.12 0.02 0.02) = 0.001% QE LYS+ 33 - HD22 ASN 69 12.56 +/- 1.85 0.155% * 0.1496% (0.12 0.02 0.02) = 0.000% HB2 ASP- 76 - HD22 ASN 69 24.80 +/- 0.71 0.001% * 0.6719% (0.56 0.02 0.02) = 0.000% HB2 ASN 28 - HD22 ASN 69 21.46 +/- 1.68 0.004% * 0.1037% (0.09 0.02 0.02) = 0.000% HB2 ASP- 78 - HD22 ASN 69 28.78 +/- 0.70 0.001% * 0.4879% (0.41 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.02 A, kept. Peak 863 (0.86, 6.66, 113.30 ppm): 6 chemical-shift based assignments, quality = 0.56, support = 3.29, residual support = 26.3: QG1 VAL 70 - HD22 ASN 69 3.33 +/- 0.70 97.174% * 97.6054% (0.56 3.29 26.27) = 99.984% kept QD1 LEU 123 - HD22 ASN 69 7.94 +/- 1.69 1.949% * 0.5621% (0.53 0.02 0.02) = 0.012% QD1 LEU 71 - HD22 ASN 69 9.46 +/- 1.07 0.489% * 0.5621% (0.53 0.02 0.02) = 0.003% HB3 LEU 63 - HD22 ASN 69 9.66 +/- 1.01 0.216% * 0.3126% (0.30 0.02 0.02) = 0.001% HB3 LEU 104 - HD22 ASN 69 11.90 +/- 1.71 0.105% * 0.3844% (0.36 0.02 0.02) = 0.000% QG1 VAL 18 - HD22 ASN 69 12.28 +/- 1.25 0.067% * 0.5734% (0.54 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.02 A, kept. Peak 864 (4.99, 8.82, 114.58 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 3.01, residual support = 3.01: HA LEU 67 - HN ASN 69 3.22 +/- 0.37 100.000% *100.0000% (0.92 3.01 3.01) = 100.000% kept Distance limit 4.49 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 = 5.95, residual support = 26.1: HD2 PRO 68 - HN ASN 69 2.67 +/- 0.36 99.976% * 99.1810% (0.80 5.95 26.11) = 100.000% kept HA ALA 61 - HN ASN 69 11.85 +/- 0.63 0.022% * 0.3936% (0.95 0.02 0.02) = 0.000% HD3 PRO 58 - HN ASN 69 17.77 +/- 0.50 0.002% * 0.2692% (0.65 0.02 0.02) = 0.000% HA VAL 75 - HN ASN 69 19.25 +/- 0.39 0.001% * 0.1562% (0.38 0.02 0.02) = 0.000% Distance limit 4.35 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 = 5.95, residual support = 26.1: HD3 PRO 68 - HN ASN 69 3.75 +/- 0.23 99.967% * 98.4598% (0.99 5.95 26.11) = 100.000% kept HB2 PHE 59 - HN ASN 69 15.31 +/- 0.54 0.024% * 0.2550% (0.76 0.02 0.02) = 0.000% QB PHE 55 - HN ASN 69 20.53 +/- 0.63 0.004% * 0.3221% (0.97 0.02 0.02) = 0.000% HB3 CYS 53 - HN ASN 69 22.59 +/- 1.27 0.002% * 0.3221% (0.97 0.02 0.02) = 0.000% HD3 PRO 93 - HN ASN 69 24.47 +/- 0.64 0.001% * 0.3330% (1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN ASN 69 25.18 +/- 1.82 0.001% * 0.3081% (0.92 0.02 0.02) = 0.000% Distance limit 4.52 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 = 0.46, support = 0.0198, residual support = 0.0198: HA ALA 64 - HN ASN 69 6.20 +/- 0.69 87.602% * 14.1837% (0.31 0.02 0.02) = 71.455% kept QE LYS+ 66 - HN ASN 69 9.20 +/- 1.12 12.041% * 39.8620% (0.87 0.02 0.02) = 27.603% kept HB3 ASN 35 - HN ASN 69 16.08 +/- 0.69 0.357% * 45.9543% (1.00 0.02 0.02) = 0.942% Distance limit 3.74 A violated in 20 structures by 2.31 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 = 26.3: HB VAL 70 - HN ASN 69 4.07 +/- 0.25 99.058% * 89.1795% (0.15 3.84 26.27) = 99.989% kept HB2 LYS+ 38 - HN ASN 69 11.91 +/- 0.82 0.174% * 2.9825% (0.99 0.02 0.02) = 0.006% QG GLN 17 - HN ASN 69 10.03 +/- 1.13 0.676% * 0.5955% (0.20 0.02 0.02) = 0.005% QB GLU- 36 - HN ASN 69 13.91 +/- 0.73 0.069% * 0.5270% (0.18 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ASN 69 20.57 +/- 1.24 0.007% * 2.4095% (0.80 0.02 0.02) = 0.000% HB3 GLU- 29 - HN ASN 69 18.70 +/- 0.63 0.011% * 1.2371% (0.41 0.02 0.02) = 0.000% HB2 GLU- 25 - HN ASN 69 23.75 +/- 0.56 0.003% * 0.8366% (0.28 0.02 0.02) = 0.000% HB2 GLN 90 - HN ASN 69 30.07 +/- 0.65 0.001% * 1.8251% (0.61 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ASN 69 24.31 +/- 0.62 0.002% * 0.4072% (0.14 0.02 0.02) = 0.000% Distance limit 4.44 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 = 0.885, support = 6.03, residual support = 26.1: O HB3 PRO 68 - HN ASN 69 4.31 +/- 0.24 47.667% * 86.3495% (0.99 6.04 26.11) = 87.576% kept HG2 PRO 68 - HN ASN 69 4.28 +/- 0.88 49.474% * 11.7905% (0.14 6.04 26.11) = 12.411% kept QB GLU- 15 - HN ASN 69 8.13 +/- 1.53 2.340% * 0.2096% (0.73 0.02 0.02) = 0.010% HB2 GLN 17 - HN ASN 69 11.63 +/- 1.14 0.166% * 0.2096% (0.73 0.02 0.02) = 0.001% HB2 GLN 30 - HN ASN 69 13.16 +/- 0.59 0.070% * 0.1634% (0.57 0.02 0.02) = 0.000% HB ILE 119 - HN ASN 69 13.23 +/- 0.78 0.065% * 0.1634% (0.57 0.02 0.02) = 0.000% HG3 GLN 30 - HN ASN 69 14.68 +/- 0.83 0.038% * 0.2504% (0.87 0.02 0.02) = 0.000% HB ILE 19 - HN ASN 69 11.92 +/- 0.58 0.129% * 0.0506% (0.18 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ASN 69 14.71 +/- 1.20 0.032% * 0.1868% (0.65 0.02 0.02) = 0.000% QB GLU- 114 - HN ASN 69 18.24 +/- 0.86 0.009% * 0.0643% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ASN 69 22.80 +/- 0.86 0.002% * 0.2312% (0.80 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ASN 69 23.59 +/- 0.84 0.002% * 0.1519% (0.53 0.02 0.02) = 0.000% HB VAL 108 - HN ASN 69 21.98 +/- 0.75 0.003% * 0.0985% (0.34 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ASN 69 24.66 +/- 1.12 0.002% * 0.0803% (0.28 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.01 A, kept. Peak 870 (1.88, 8.82, 114.58 ppm): 13 chemical-shift based assignments, quality = 0.375, support = 5.5, residual support = 26.1: HG3 PRO 68 - HN ASN 69 3.81 +/- 0.29 99.589% * 92.7670% (0.38 5.50 26.11) = 99.997% kept QB LYS+ 33 - HN ASN 69 11.26 +/- 0.89 0.190% * 0.5454% (0.61 0.02 0.02) = 0.001% HB3 LYS+ 38 - HN ASN 69 12.52 +/- 0.86 0.095% * 0.8506% (0.95 0.02 0.02) = 0.001% HB3 GLN 30 - HN ASN 69 14.72 +/- 0.65 0.035% * 0.7200% (0.80 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ASN 69 14.26 +/- 0.83 0.043% * 0.4377% (0.49 0.02 0.02) = 0.000% QB LYS+ 106 - HN ASN 69 16.75 +/- 0.67 0.016% * 0.7200% (0.80 0.02 0.02) = 0.000% HB3 PRO 58 - HN ASN 69 16.60 +/- 0.52 0.016% * 0.4031% (0.45 0.02 0.02) = 0.000% HB ILE 56 - HN ASN 69 20.41 +/- 0.59 0.005% * 0.8971% (1.00 0.02 0.02) = 0.000% HB ILE 103 - HN ASN 69 19.03 +/- 0.68 0.007% * 0.3696% (0.41 0.02 0.02) = 0.000% HB2 MET 92 - HN ASN 69 25.25 +/- 0.77 0.001% * 0.5817% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HN ASN 69 26.23 +/- 0.48 0.001% * 0.6871% (0.76 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ASN 69 24.73 +/- 1.05 0.002% * 0.4031% (0.45 0.02 0.02) = 0.000% HB3 GLN 90 - HN ASN 69 29.97 +/- 0.65 0.000% * 0.6176% (0.69 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.02 A, kept. Peak 871 (0.87, 8.82, 114.58 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 4.46, residual support = 26.3: QG1 VAL 70 - HN ASN 69 3.25 +/- 0.44 97.997% * 97.9108% (0.73 4.46 26.27) = 99.992% kept HB3 LEU 63 - HN ASN 69 8.17 +/- 0.79 0.535% * 0.5830% (0.97 0.02 0.02) = 0.003% QD1 LEU 123 - HN ASN 69 8.02 +/- 1.30 0.743% * 0.2940% (0.49 0.02 0.02) = 0.002% QD1 LEU 71 - HN ASN 69 8.29 +/- 1.01 0.538% * 0.2940% (0.49 0.02 0.02) = 0.002% QG1 VAL 18 - HN ASN 69 10.15 +/- 0.97 0.166% * 0.5046% (0.84 0.02 0.02) = 0.001% HB3 LEU 104 - HN ASN 69 13.84 +/- 0.99 0.019% * 0.1195% (0.20 0.02 0.02) = 0.000% QG1 VAL 108 - HN ASN 69 19.93 +/- 0.50 0.002% * 0.2940% (0.49 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 872 (3.75, 7.34, 119.88 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 3.98, residual support = 18.1: HD2 PRO 68 - HN LEU 67 4.05 +/- 0.70 83.054% * 99.0303% (1.00 3.98 18.09) = 99.981% kept HA ALA 61 - HN LEU 67 7.62 +/- 0.31 2.594% * 0.4816% (0.97 0.02 0.02) = 0.015% HA VAL 24 - HE3 TRP 27 5.73 +/- 0.76 14.144% * 0.0214% (0.04 0.02 22.05) = 0.004% HD3 PRO 58 - HN LEU 67 13.20 +/- 0.40 0.101% * 0.1540% (0.31 0.02 0.02) = 0.000% HA ALA 61 - HE3 TRP 27 14.18 +/- 0.76 0.072% * 0.0605% (0.12 0.02 0.02) = 0.000% HD2 PRO 68 - HE3 TRP 27 17.80 +/- 1.48 0.015% * 0.0626% (0.13 0.02 0.02) = 0.000% HA VAL 24 - HN LEU 67 21.79 +/- 0.59 0.004% * 0.1702% (0.34 0.02 0.02) = 0.000% HD3 PRO 58 - HE3 TRP 27 17.70 +/- 0.64 0.016% * 0.0194% (0.04 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.12 A, kept. Peak 873 (3.34, 7.34, 119.88 ppm): 12 chemical-shift based assignments, quality = 0.764, support = 4.06, residual support = 18.1: HD3 PRO 68 - HN LEU 67 3.21 +/- 0.70 99.822% * 97.2417% (0.76 4.06 18.09) = 100.000% kept HB2 PHE 59 - HN LEU 67 11.19 +/- 0.43 0.109% * 0.2576% (0.41 0.02 0.02) = 0.000% QB PHE 55 - HN LEU 67 16.48 +/- 0.80 0.011% * 0.4304% (0.69 0.02 0.02) = 0.000% HB3 CYS 53 - HN LEU 67 18.73 +/- 1.26 0.005% * 0.5928% (0.95 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN LEU 67 20.53 +/- 1.87 0.003% * 0.6142% (0.98 0.02 0.02) = 0.000% HD3 PRO 93 - HN LEU 67 20.96 +/- 0.58 0.002% * 0.5018% (0.80 0.02 0.02) = 0.000% HB3 CYS 53 - HE3 TRP 27 15.84 +/- 1.25 0.013% * 0.0745% (0.12 0.02 0.02) = 0.000% HD3 PRO 93 - HE3 TRP 27 16.55 +/- 1.08 0.010% * 0.0631% (0.10 0.02 0.02) = 0.000% HB2 PHE 59 - HE3 TRP 27 15.64 +/- 1.02 0.014% * 0.0324% (0.05 0.02 0.02) = 0.000% HD3 PRO 68 - HE3 TRP 27 18.26 +/- 1.07 0.005% * 0.0602% (0.10 0.02 0.02) = 0.000% QB PHE 55 - HE3 TRP 27 19.10 +/- 0.77 0.004% * 0.0541% (0.09 0.02 0.02) = 0.000% HD2 ARG+ 54 - HE3 TRP 27 22.16 +/- 1.52 0.002% * 0.0772% (0.12 0.02 0.02) = 0.000% Distance limit 4.27 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 = 0.64, support = 1.42, residual support = 4.36: HA ALA 64 - HN LEU 67 3.05 +/- 0.22 98.036% * 24.6078% (0.65 1.23 4.00) = 94.393% kept QE LYS+ 66 - HN LEU 67 6.00 +/- 0.33 1.918% * 74.7216% (0.53 4.61 10.46) = 5.607% kept HB3 ASN 35 - HE3 TRP 27 12.52 +/- 1.07 0.028% * 0.0647% (0.10 0.02 0.02) = 0.000% HB3 ASN 35 - HN LEU 67 19.21 +/- 0.64 0.002% * 0.5150% (0.84 0.02 0.02) = 0.000% HA ALA 64 - HE3 TRP 27 13.72 +/- 0.80 0.015% * 0.0501% (0.08 0.02 0.02) = 0.000% QE LYS+ 66 - HE3 TRP 27 19.61 +/- 0.69 0.002% * 0.0408% (0.07 0.02 0.02) = 0.000% Distance limit 4.07 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 = 0.608, support = 5.02, residual support = 58.5: O HB2 LEU 67 - HN LEU 67 2.82 +/- 0.42 95.783% * 53.8361% (0.61 5.06 59.66) = 97.294% kept HG2 PRO 68 - HN LEU 67 5.35 +/- 0.58 3.210% * 44.6628% (0.65 3.93 18.09) = 2.705% kept HB VAL 18 - HN LEU 67 8.11 +/- 1.00 0.254% * 0.1198% (0.34 0.02 0.02) = 0.001% HB ILE 19 - HE3 TRP 27 7.56 +/- 0.97 0.581% * 0.0250% (0.07 0.02 0.02) = 0.000% HB ILE 19 - HN LEU 67 11.45 +/- 0.62 0.027% * 0.1988% (0.57 0.02 0.02) = 0.000% HG3 PRO 58 - HN LEU 67 13.73 +/- 0.50 0.011% * 0.3389% (0.97 0.02 0.02) = 0.000% HB2 LEU 115 - HN LEU 67 14.63 +/- 0.55 0.007% * 0.3322% (0.95 0.02 0.02) = 0.000% QB GLU- 114 - HN LEU 67 15.77 +/- 0.55 0.005% * 0.1709% (0.49 0.02 0.02) = 0.000% HB3 GLU- 25 - HE3 TRP 27 9.77 +/- 0.26 0.074% * 0.0087% (0.02 0.02 0.12) = 0.000% HB VAL 18 - HE3 TRP 27 11.50 +/- 0.84 0.035% * 0.0151% (0.04 0.02 0.02) = 0.000% HB2 LEU 67 - HE3 TRP 27 15.54 +/- 0.89 0.005% * 0.0268% (0.08 0.02 0.02) = 0.000% HB2 LEU 115 - HE3 TRP 27 18.49 +/- 0.87 0.002% * 0.0418% (0.12 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN LEU 67 20.46 +/- 0.96 0.001% * 0.0542% (0.15 0.02 0.02) = 0.000% HG3 PRO 58 - HE3 TRP 27 20.14 +/- 0.61 0.001% * 0.0426% (0.12 0.02 0.02) = 0.000% QB GLU- 114 - HE3 TRP 27 18.08 +/- 0.85 0.002% * 0.0215% (0.06 0.02 0.02) = 0.000% HG2 PRO 68 - HE3 TRP 27 19.20 +/- 1.15 0.001% * 0.0286% (0.08 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LEU 67 24.18 +/- 0.73 0.000% * 0.0695% (0.20 0.02 0.02) = 0.000% HB3 ARG+ 54 - HE3 TRP 27 21.22 +/- 0.77 0.001% * 0.0068% (0.02 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.05 A, kept. Peak 876 (1.82, 7.34, 119.88 ppm): 20 chemical-shift based assignments, quality = 0.944, support = 4.45, residual support = 10.3: QB LYS+ 66 - HN LEU 67 2.82 +/- 0.19 95.287% * 75.9049% (0.95 4.49 10.46) = 98.800% kept QB LYS+ 65 - HN LEU 67 4.90 +/- 0.14 3.990% * 22.0034% (0.76 1.61 0.02) = 1.199% kept HG LEU 123 - HN LEU 67 8.88 +/- 1.53 0.209% * 0.1342% (0.38 0.02 0.02) = 0.000% HB2 LEU 71 - HN LEU 67 10.29 +/- 0.37 0.041% * 0.2596% (0.73 0.02 0.02) = 0.000% HB3 GLN 17 - HN LEU 67 9.32 +/- 0.70 0.092% * 0.0796% (0.22 0.02 0.02) = 0.000% HB VAL 41 - HE3 TRP 27 9.03 +/- 1.14 0.173% * 0.0360% (0.10 0.02 0.02) = 0.000% HB2 LEU 71 - HE3 TRP 27 8.64 +/- 1.11 0.165% * 0.0326% (0.09 0.02 0.02) = 0.000% HB VAL 41 - HN LEU 67 13.83 +/- 0.29 0.008% * 0.2863% (0.80 0.02 0.02) = 0.000% QB LYS+ 102 - HN LEU 67 17.16 +/- 0.93 0.002% * 0.3101% (0.87 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 67 18.88 +/- 0.91 0.001% * 0.3544% (0.99 0.02 0.02) = 0.000% HG12 ILE 103 - HE3 TRP 27 12.89 +/- 0.78 0.012% * 0.0291% (0.08 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 67 18.40 +/- 0.70 0.001% * 0.2313% (0.65 0.02 0.02) = 0.000% QB LYS+ 102 - HE3 TRP 27 15.30 +/- 0.75 0.004% * 0.0390% (0.11 0.02 0.02) = 0.000% HG2 PRO 93 - HE3 TRP 27 16.66 +/- 1.04 0.003% * 0.0445% (0.12 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 67 20.86 +/- 1.27 0.001% * 0.1342% (0.38 0.02 0.02) = 0.000% QB LYS+ 66 - HE3 TRP 27 16.80 +/- 0.69 0.002% * 0.0425% (0.12 0.02 0.02) = 0.000% QB LYS+ 65 - HE3 TRP 27 16.54 +/- 0.65 0.003% * 0.0343% (0.10 0.02 0.02) = 0.000% HB3 GLN 17 - HE3 TRP 27 15.40 +/- 1.00 0.004% * 0.0100% (0.03 0.02 0.02) = 0.000% HB3 PRO 52 - HE3 TRP 27 19.84 +/- 1.31 0.001% * 0.0169% (0.05 0.02 0.02) = 0.000% HG LEU 123 - HE3 TRP 27 22.04 +/- 1.25 0.000% * 0.0169% (0.05 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 877 (1.46, 7.34, 119.88 ppm): 22 chemical-shift based assignments, quality = 0.742, support = 5.29, residual support = 53.0: HG LEU 67 - HN LEU 67 4.00 +/- 0.88 27.903% * 62.0479% (1.00 5.53 59.66) = 62.924% kept O HB3 LEU 67 - HN LEU 67 3.45 +/- 0.44 47.931% * 13.4938% (0.25 4.82 59.66) = 23.507% kept QG LYS+ 66 - HN LEU 67 4.22 +/- 0.26 16.174% * 23.0726% (0.41 4.99 10.46) = 13.563% kept HG LEU 73 - HE3 TRP 27 5.07 +/- 0.98 7.248% * 0.0171% (0.08 0.02 14.38) = 0.005% HG LEU 40 - HN LEU 67 9.94 +/- 0.81 0.084% * 0.2228% (0.99 0.02 0.02) = 0.001% HB3 LEU 40 - HN LEU 67 9.54 +/- 1.01 0.123% * 0.1008% (0.45 0.02 0.02) = 0.000% QB ALA 61 - HN LEU 67 7.84 +/- 0.25 0.351% * 0.0347% (0.15 0.02 0.02) = 0.000% QB ALA 120 - HN LEU 67 10.36 +/- 0.66 0.063% * 0.1544% (0.69 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 67 11.76 +/- 0.46 0.032% * 0.1363% (0.61 0.02 0.02) = 0.000% HB3 LEU 115 - HN LEU 67 13.28 +/- 0.62 0.014% * 0.2228% (0.99 0.02 0.02) = 0.000% HG LEU 115 - HN LEU 67 13.71 +/- 1.00 0.011% * 0.1544% (0.69 0.02 0.02) = 0.000% HG LEU 40 - HE3 TRP 27 13.09 +/- 1.77 0.019% * 0.0280% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 67 20.20 +/- 1.41 0.001% * 0.1632% (0.73 0.02 0.02) = 0.000% HB3 LEU 40 - HE3 TRP 27 13.76 +/- 0.86 0.011% * 0.0127% (0.06 0.02 0.02) = 0.000% HG LEU 67 - HE3 TRP 27 16.78 +/- 1.04 0.004% * 0.0282% (0.13 0.02 0.02) = 0.000% HB3 LEU 115 - HE3 TRP 27 17.15 +/- 0.63 0.003% * 0.0280% (0.12 0.02 0.02) = 0.000% QB ALA 61 - HE3 TRP 27 13.21 +/- 0.64 0.015% * 0.0044% (0.02 0.02 0.02) = 0.000% HG2 LYS+ 102 - HE3 TRP 27 17.52 +/- 0.92 0.003% * 0.0205% (0.09 0.02 0.02) = 0.000% QG LYS+ 66 - HE3 TRP 27 17.66 +/- 0.80 0.003% * 0.0116% (0.05 0.02 0.02) = 0.000% HB3 LEU 67 - HE3 TRP 27 16.24 +/- 1.40 0.004% * 0.0070% (0.03 0.02 0.02) = 0.000% HG LEU 115 - HE3 TRP 27 19.38 +/- 1.25 0.001% * 0.0194% (0.09 0.02 0.02) = 0.000% QB ALA 120 - HE3 TRP 27 19.49 +/- 0.48 0.001% * 0.0194% (0.09 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.01 A, kept. Peak 878 (0.96, 7.34, 119.88 ppm): 14 chemical-shift based assignments, quality = 0.308, support = 4.26, residual support = 59.6: QD1 LEU 67 - HN LEU 67 3.52 +/- 0.53 93.081% * 93.3340% (0.31 4.27 59.66) = 99.918% kept QG2 ILE 119 - HN LEU 67 6.25 +/- 0.51 4.169% * 1.3679% (0.97 0.02 0.02) = 0.066% QD2 LEU 71 - HN LEU 67 8.42 +/- 0.73 0.754% * 1.3679% (0.97 0.02 0.02) = 0.012% QD2 LEU 71 - HE3 TRP 27 8.41 +/- 1.14 0.956% * 0.1720% (0.12 0.02 0.02) = 0.002% QD2 LEU 40 - HN LEU 67 9.46 +/- 0.48 0.320% * 0.3941% (0.28 0.02 0.02) = 0.001% HG3 LYS+ 74 - HE3 TRP 27 9.69 +/- 0.66 0.298% * 0.0937% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN LEU 67 14.08 +/- 1.15 0.034% * 0.7458% (0.53 0.02 0.02) = 0.000% QD1 ILE 103 - HE3 TRP 27 11.24 +/- 0.80 0.127% * 0.1778% (0.13 0.02 0.02) = 0.000% QD1 ILE 103 - HN LEU 67 16.43 +/- 0.71 0.011% * 1.4143% (1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HN LEU 67 15.40 +/- 0.57 0.017% * 0.5827% (0.41 0.02 0.02) = 0.000% QD2 LEU 40 - HE3 TRP 27 11.46 +/- 0.72 0.105% * 0.0495% (0.03 0.02 0.02) = 0.000% QG2 ILE 103 - HE3 TRP 27 12.86 +/- 0.58 0.053% * 0.0733% (0.05 0.02 0.02) = 0.000% QD1 LEU 67 - HE3 TRP 27 13.05 +/- 1.06 0.060% * 0.0550% (0.04 0.02 0.02) = 0.000% QG2 ILE 119 - HE3 TRP 27 15.79 +/- 0.64 0.014% * 0.1720% (0.12 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.02 A, kept. Peak 879 (3.95, 7.27, 117.25 ppm): 9 chemical-shift based assignments, quality = 0.607, support = 6.0, residual support = 26.9: O HA LYS+ 65 - HN LYS+ 66 3.51 +/- 0.04 99.201% * 96.5131% (0.61 6.00 26.94) = 99.997% kept HA2 GLY 16 - HN LYS+ 66 8.48 +/- 0.58 0.552% * 0.3643% (0.69 0.02 0.02) = 0.002% HA ALA 120 - HN LYS+ 66 10.12 +/- 0.64 0.184% * 0.5119% (0.97 0.02 0.02) = 0.001% HA LYS+ 121 - HN LYS+ 66 13.53 +/- 0.66 0.031% * 0.4757% (0.90 0.02 0.02) = 0.000% QB SER 117 - HN LYS+ 66 14.22 +/- 0.34 0.023% * 0.3003% (0.57 0.02 0.02) = 0.000% HB THR 94 - HN LYS+ 66 18.55 +/- 0.37 0.005% * 0.5017% (0.95 0.02 0.02) = 0.000% QB SER 48 - HN LYS+ 66 22.09 +/- 0.54 0.002% * 0.5257% (0.99 0.02 0.02) = 0.000% HA2 GLY 51 - HN LYS+ 66 22.29 +/- 0.93 0.002% * 0.4430% (0.84 0.02 0.02) = 0.000% QB SER 85 - HN LYS+ 66 25.84 +/- 0.31 0.001% * 0.3643% (0.69 0.02 0.02) = 0.000% Distance limit 3.90 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 = 1.61, residual support = 5.5: HA LEU 63 - HN LYS+ 66 3.44 +/- 0.21 99.996% * 98.5994% (0.99 1.61 5.50) = 100.000% kept HB2 HIS 22 - HN LYS+ 66 21.81 +/- 0.52 0.002% * 0.8475% (0.69 0.02 0.02) = 0.000% HA2 GLY 101 - HN LYS+ 66 21.07 +/- 0.54 0.002% * 0.5531% (0.45 0.02 0.02) = 0.000% Distance limit 3.88 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 = 0.907, support = 4.56, residual support = 14.5: HA ALA 64 - HN LYS+ 66 3.86 +/- 0.14 81.606% * 78.4184% (0.95 4.52 8.96) = 94.670% kept QE LYS+ 66 - HN LYS+ 66 5.03 +/- 0.17 16.892% * 21.3213% (0.22 5.22 113.74) = 5.328% kept HB2 PHE 72 - HN LYS+ 66 7.55 +/- 0.37 1.499% * 0.0817% (0.22 0.02 0.32) = 0.002% HB3 ASN 35 - HN LYS+ 66 21.07 +/- 0.59 0.003% * 0.1786% (0.49 0.02 0.02) = 0.000% Distance limit 4.67 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 = 0.739, support = 5.21, residual support = 90.6: O QB LYS+ 66 - HN LYS+ 66 2.36 +/- 0.12 83.247% * 35.2318% (0.65 4.97 113.74) = 73.315% kept QB LYS+ 65 - HN LYS+ 66 3.10 +/- 0.09 16.717% * 63.8569% (0.99 5.88 26.94) = 26.684% kept HB3 GLN 17 - HN LYS+ 66 9.11 +/- 0.64 0.028% * 0.1153% (0.53 0.02 0.02) = 0.000% HB2 LEU 71 - HN LYS+ 66 11.92 +/- 0.30 0.005% * 0.2148% (0.98 0.02 0.02) = 0.000% HB VAL 41 - HN LYS+ 66 15.35 +/- 0.32 0.001% * 0.0983% (0.45 0.02 0.02) = 0.000% HG2 PRO 93 - HN LYS+ 66 18.06 +/- 0.93 0.000% * 0.1966% (0.90 0.02 0.02) = 0.000% QB LYS+ 102 - HN LYS+ 66 18.60 +/- 0.83 0.000% * 0.2187% (1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HN LYS+ 66 19.63 +/- 0.67 0.000% * 0.0676% (0.31 0.02 0.02) = 0.000% Distance limit 2.74 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 = 0.293, support = 4.31, residual support = 93.6: QG LYS+ 66 - HN LYS+ 66 2.73 +/- 0.46 93.148% * 22.1907% (0.15 4.67 113.74) = 80.497% kept HG LEU 67 - HN LYS+ 66 5.68 +/- 1.05 6.706% * 74.6647% (0.87 2.80 10.46) = 19.500% kept QB ALA 120 - HN LYS+ 66 10.16 +/- 0.52 0.050% * 0.5938% (0.97 0.02 0.02) = 0.001% HG LEU 40 - HN LYS+ 66 11.61 +/- 0.70 0.024% * 0.4702% (0.76 0.02 0.02) = 0.000% HB3 LEU 40 - HN LYS+ 66 11.40 +/- 0.97 0.022% * 0.4927% (0.80 0.02 0.02) = 0.000% HG LEU 115 - HN LYS+ 66 12.71 +/- 0.87 0.014% * 0.5938% (0.97 0.02 0.02) = 0.000% HB3 LEU 115 - HN LYS+ 66 12.59 +/- 0.55 0.013% * 0.4702% (0.76 0.02 0.02) = 0.000% HG LEU 73 - HN LYS+ 66 12.80 +/- 0.37 0.011% * 0.1711% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN LYS+ 66 12.79 +/- 0.62 0.011% * 0.1218% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LYS+ 66 21.87 +/- 1.41 0.000% * 0.2309% (0.38 0.02 0.02) = 0.000% Distance limit 3.28 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 = 3.7, residual support = 8.96: QB ALA 64 - HN LYS+ 66 4.27 +/- 0.14 100.000% *100.0000% (0.95 3.70 8.96) = 100.000% kept Distance limit 4.33 A violated in 0 structures by 0.03 A, kept. Peak 885 (3.96, 6.90, 114.80 ppm): 12 chemical-shift based assignments, quality = 0.638, support = 6.09, residual support = 161.0: O HA LYS+ 65 - HN LYS+ 65 2.81 +/- 0.04 99.726% * 97.8071% (0.64 6.09 160.99) = 99.999% kept HA2 GLY 16 - HN LYS+ 65 8.06 +/- 0.71 0.243% * 0.3357% (0.67 0.02 0.02) = 0.001% HA ALA 120 - HN LYS+ 65 11.95 +/- 0.61 0.018% * 0.3291% (0.65 0.02 0.02) = 0.000% HA LYS+ 121 - HN LYS+ 65 15.24 +/- 0.55 0.004% * 0.1970% (0.39 0.02 0.02) = 0.000% HB THR 94 - HN LYS+ 65 17.52 +/- 0.37 0.002% * 0.2250% (0.45 0.02 0.02) = 0.000% QB SER 117 - HN LYS+ 65 15.01 +/- 0.33 0.004% * 0.0867% (0.17 0.02 0.02) = 0.000% QB SER 48 - HN LYS+ 65 20.14 +/- 0.59 0.001% * 0.2659% (0.53 0.02 0.02) = 0.000% HA2 GLY 51 - HN LYS+ 65 20.49 +/- 0.94 0.001% * 0.1693% (0.34 0.02 0.02) = 0.000% HD2 PRO 52 - HN LYS+ 65 19.70 +/- 0.96 0.001% * 0.1187% (0.24 0.02 0.02) = 0.000% QB SER 85 - HN LYS+ 65 24.63 +/- 0.35 0.000% * 0.3357% (0.67 0.02 0.02) = 0.000% HA GLN 32 - HN LYS+ 65 20.69 +/- 0.42 0.001% * 0.0688% (0.14 0.02 0.02) = 0.000% HA ALA 88 - HN LYS+ 65 26.54 +/- 0.37 0.000% * 0.0609% (0.12 0.02 0.02) = 0.000% Distance limit 3.33 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 = 0.653, support = 4.87, residual support = 28.2: O HA ALA 64 - HN LYS+ 65 3.59 +/- 0.04 94.235% * 99.5973% (0.65 4.87 28.22) = 99.994% kept HB2 PHE 72 - HN LYS+ 65 6.33 +/- 0.35 3.390% * 0.0962% (0.15 0.02 0.02) = 0.003% QE LYS+ 66 - HN LYS+ 65 6.71 +/- 0.40 2.373% * 0.0962% (0.15 0.02 26.94) = 0.002% HB3 ASN 35 - HN LYS+ 65 21.15 +/- 0.55 0.002% * 0.2103% (0.34 0.02 0.02) = 0.000% Distance limit 3.92 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 = 0.53, support = 6.64, residual support = 159.3: O QB LYS+ 65 - HN LYS+ 65 2.23 +/- 0.13 98.362% * 54.4501% (0.53 6.67 160.99) = 98.749% kept QB LYS+ 66 - HN LYS+ 65 4.56 +/- 0.24 1.526% * 44.4806% (0.65 4.40 26.94) = 1.251% kept HB3 GLN 17 - HN LYS+ 65 7.45 +/- 0.69 0.095% * 0.0476% (0.15 0.02 0.02) = 0.000% HG LEU 123 - HN LYS+ 65 10.82 +/- 1.27 0.010% * 0.0802% (0.26 0.02 0.02) = 0.000% HB2 LEU 71 - HN LYS+ 65 11.79 +/- 0.27 0.005% * 0.1551% (0.50 0.02 0.02) = 0.000% HB VAL 41 - HN LYS+ 65 15.42 +/- 0.46 0.001% * 0.1710% (0.55 0.02 0.02) = 0.000% HG2 PRO 93 - HN LYS+ 65 16.78 +/- 0.87 0.001% * 0.2117% (0.68 0.02 0.02) = 0.000% QB LYS+ 102 - HN LYS+ 65 19.36 +/- 0.81 0.000% * 0.1853% (0.60 0.02 0.02) = 0.000% HG12 ILE 103 - HN LYS+ 65 19.84 +/- 0.67 0.000% * 0.1382% (0.45 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 65 18.50 +/- 1.15 0.000% * 0.0802% (0.26 0.02 0.02) = 0.000% Distance limit 2.75 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 = 5.41, residual support = 161.0: HG2 LYS+ 65 - HN LYS+ 65 2.80 +/- 0.53 98.860% * 91.2564% (0.14 5.41 160.99) = 99.988% kept HG LEU 67 - HN LYS+ 65 7.26 +/- 0.94 0.939% * 0.8970% (0.36 0.02 0.02) = 0.009% QB ALA 120 - HN LYS+ 65 11.54 +/- 0.52 0.038% * 1.6128% (0.65 0.02 0.02) = 0.001% HB2 LYS+ 74 - HN LYS+ 65 10.73 +/- 0.57 0.054% * 0.8299% (0.34 0.02 0.02) = 0.000% HG LEU 115 - HN LYS+ 65 12.55 +/- 0.90 0.027% * 1.6128% (0.65 0.02 0.02) = 0.000% HB3 LEU 40 - HN LYS+ 65 12.41 +/- 1.11 0.023% * 1.7011% (0.69 0.02 0.02) = 0.000% HB3 LEU 115 - HN LYS+ 65 12.31 +/- 0.59 0.028% * 0.7009% (0.28 0.02 0.02) = 0.000% HG LEU 40 - HN LYS+ 65 12.48 +/- 0.78 0.018% * 0.7009% (0.28 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 65 14.30 +/- 0.45 0.009% * 0.4251% (0.17 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN LYS+ 65 16.71 +/- 1.04 0.004% * 0.2631% (0.11 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.02 A, kept. Peak 890 (1.35, 6.90, 114.80 ppm): 17 chemical-shift based assignments, quality = 0.217, support = 4.85, residual support = 139.3: HG3 LYS+ 65 - HN LYS+ 65 3.49 +/- 0.32 87.671% * 43.5190% (0.17 5.28 160.99) = 86.390% kept HB2 LEU 63 - HN LYS+ 65 5.01 +/- 0.26 11.800% * 50.9241% (0.50 2.12 1.58) = 13.606% kept HB3 ASP- 44 - HN LYS+ 65 10.88 +/- 0.63 0.105% * 0.5525% (0.58 0.02 0.02) = 0.001% QB ALA 124 - HN LYS+ 65 12.03 +/- 1.22 0.083% * 0.6257% (0.65 0.02 0.02) = 0.001% HB VAL 42 - HN LYS+ 65 9.52 +/- 0.36 0.224% * 0.1649% (0.17 0.02 0.02) = 0.001% HB3 PRO 93 - HN LYS+ 65 14.98 +/- 0.62 0.016% * 0.6556% (0.68 0.02 0.02) = 0.000% HB3 LEU 73 - HN LYS+ 65 12.29 +/- 0.49 0.051% * 0.2042% (0.21 0.02 0.02) = 0.000% HG LEU 98 - HN LYS+ 65 15.96 +/- 0.82 0.010% * 0.6556% (0.68 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 65 16.80 +/- 0.59 0.008% * 0.2719% (0.28 0.02 0.02) = 0.000% QB ALA 84 - HN LYS+ 65 19.35 +/- 0.39 0.003% * 0.6600% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LYS+ 65 18.33 +/- 0.58 0.004% * 0.3480% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 65 16.51 +/- 0.81 0.009% * 0.1309% (0.14 0.02 0.02) = 0.000% HB2 LEU 31 - HN LYS+ 65 19.03 +/- 0.73 0.004% * 0.2966% (0.31 0.02 0.02) = 0.000% HB3 LEU 80 - HN LYS+ 65 20.50 +/- 0.96 0.002% * 0.4012% (0.42 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN LYS+ 65 17.41 +/- 0.82 0.006% * 0.1158% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LYS+ 65 20.27 +/- 0.46 0.003% * 0.2483% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 65 23.09 +/- 1.14 0.001% * 0.2256% (0.24 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 891 (0.40, 6.90, 114.80 ppm): 1 chemical-shift based assignment, quality = 0.654, support = 4.86, residual support = 28.2: QB ALA 64 - HN LYS+ 65 2.67 +/- 0.22 100.000% *100.0000% (0.65 4.86 28.22) = 100.000% kept Distance limit 3.29 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 = 7.22: HA ALA 61 - HN ALA 64 3.73 +/- 0.14 98.102% * 95.1123% (0.95 0.75 7.22) = 99.958% kept HD2 PRO 68 - HN ALA 64 7.84 +/- 0.96 1.505% * 2.1470% (0.80 0.02 0.02) = 0.035% HD3 PRO 58 - HN ALA 64 9.55 +/- 0.27 0.355% * 1.7345% (0.65 0.02 0.02) = 0.007% HA VAL 75 - HN ALA 64 13.96 +/- 0.41 0.037% * 1.0063% (0.38 0.02 0.02) = 0.000% Distance limit 4.07 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 = 19.6: O HA ALA 64 - HN ALA 64 2.82 +/- 0.03 93.493% * 99.5358% (0.95 4.23 19.61) = 99.992% kept HB2 PHE 72 - HN ALA 64 4.62 +/- 0.54 6.255% * 0.1109% (0.22 0.02 42.81) = 0.007% QE LYS+ 66 - HN ALA 64 7.60 +/- 0.25 0.251% * 0.1109% (0.22 0.02 8.96) = 0.000% HB3 ASN 35 - HN ALA 64 19.57 +/- 0.56 0.001% * 0.2424% (0.49 0.02 0.02) = 0.000% Distance limit 3.48 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 = 0.871, support = 4.64, residual support = 26.5: QB LYS+ 65 - HN ALA 64 4.42 +/- 0.16 65.189% * 82.5163% (0.92 4.84 28.22) = 91.066% kept QB LYS+ 66 - HN ALA 64 5.02 +/- 0.38 32.774% * 16.0825% (0.34 2.55 8.96) = 8.923% kept HB3 GLN 17 - HN ALA 64 8.47 +/- 0.39 1.367% * 0.3085% (0.84 0.02 2.45) = 0.007% HB2 LEU 71 - HN ALA 64 10.08 +/- 0.37 0.473% * 0.3494% (0.95 0.02 0.02) = 0.003% HG2 PRO 93 - HN ALA 64 15.02 +/- 0.87 0.044% * 0.2240% (0.61 0.02 0.02) = 0.000% HB VAL 41 - HN ALA 64 13.28 +/- 0.47 0.091% * 0.0731% (0.20 0.02 0.02) = 0.000% QB LYS+ 102 - HN ALA 64 17.56 +/- 0.84 0.017% * 0.3085% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN ALA 64 15.36 +/- 1.14 0.041% * 0.0731% (0.20 0.02 0.02) = 0.000% QD LYS+ 81 - HN ALA 64 21.82 +/- 0.66 0.005% * 0.0647% (0.18 0.02 0.02) = 0.000% Distance limit 4.46 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 = 7.25, residual support = 55.0: HB2 LEU 63 - HN ALA 64 2.81 +/- 0.18 97.735% * 96.8171% (0.73 7.25 54.96) = 99.997% kept HG3 LYS+ 65 - HN ALA 64 5.69 +/- 0.44 1.702% * 0.0918% (0.25 0.02 28.22) = 0.002% HB3 ASP- 44 - HN ALA 64 8.71 +/- 0.66 0.123% * 0.3073% (0.84 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 64 7.30 +/- 0.43 0.342% * 0.0918% (0.25 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 64 12.12 +/- 1.10 0.020% * 0.3481% (0.95 0.02 0.02) = 0.000% HB3 LEU 73 - HN ALA 64 10.58 +/- 0.46 0.036% * 0.1136% (0.31 0.02 0.27) = 0.000% HB3 PRO 93 - HN ALA 64 13.10 +/- 0.65 0.011% * 0.3647% (0.99 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 64 13.62 +/- 0.84 0.009% * 0.3647% (0.99 0.02 0.02) = 0.000% QB ALA 84 - HN ALA 64 17.52 +/- 0.39 0.002% * 0.3671% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 64 15.97 +/- 0.69 0.003% * 0.1936% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 64 15.80 +/- 0.51 0.004% * 0.1513% (0.41 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 64 17.12 +/- 0.74 0.002% * 0.1650% (0.45 0.02 0.02) = 0.000% HB3 LEU 80 - HN ALA 64 18.50 +/- 0.97 0.001% * 0.2232% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ALA 64 15.39 +/- 0.75 0.004% * 0.0728% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ALA 64 15.84 +/- 0.85 0.003% * 0.0644% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ALA 64 18.48 +/- 0.48 0.001% * 0.1381% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 64 21.07 +/- 1.13 0.001% * 0.1255% (0.34 0.02 0.02) = 0.000% Distance limit 3.62 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 = 6.85, residual support = 54.9: HG LEU 63 - HN ALA 64 4.73 +/- 0.48 75.636% * 98.6046% (0.53 6.85 54.96) = 99.963% kept QD1 ILE 119 - HN ALA 64 5.77 +/- 0.46 23.983% * 0.1082% (0.20 0.02 0.02) = 0.035% HG3 LYS+ 112 - HN ALA 64 14.39 +/- 0.90 0.111% * 0.5049% (0.92 0.02 0.02) = 0.001% QG2 VAL 108 - HN ALA 64 14.11 +/- 0.61 0.121% * 0.3317% (0.61 0.02 0.02) = 0.001% HB2 LEU 104 - HN ALA 64 14.04 +/- 0.57 0.123% * 0.2452% (0.45 0.02 0.02) = 0.000% QG2 VAL 24 - HN ALA 64 18.04 +/- 0.58 0.027% * 0.2053% (0.38 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 2 structures by 0.36 A, kept. Peak 897 (0.88, 6.46, 118.53 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 6.79, residual support = 55.0: HB3 LEU 63 - HN ALA 64 3.33 +/- 0.36 88.477% * 99.3386% (0.97 6.80 54.96) = 99.981% kept QG1 VAL 18 - HN ALA 64 5.29 +/- 0.83 8.947% * 0.1594% (0.53 0.02 8.63) = 0.016% QG1 VAL 70 - HN ALA 64 6.97 +/- 0.44 1.216% * 0.1245% (0.41 0.02 0.02) = 0.002% QD1 LEU 123 - HN ALA 64 7.70 +/- 1.01 1.064% * 0.0674% (0.22 0.02 0.02) = 0.001% QD1 LEU 71 - HN ALA 64 8.91 +/- 0.92 0.286% * 0.0674% (0.22 0.02 0.02) = 0.000% QG1 VAL 108 - HN ALA 64 15.35 +/- 0.31 0.011% * 0.2426% (0.80 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.02 A, kept. Peak 898 (0.57, 6.46, 118.53 ppm): 8 chemical-shift based assignments, quality = 0.81, support = 6.2, residual support = 55.0: QD2 LEU 63 - HN ALA 64 4.61 +/- 0.27 43.854% * 60.6095% (1.00 5.85 54.96) = 56.102% kept QD1 LEU 63 - HN ALA 64 4.45 +/- 0.21 53.488% * 38.8797% (0.57 6.63 54.96) = 43.894% kept QD2 LEU 115 - HN ALA 64 7.95 +/- 0.57 1.818% * 0.0516% (0.25 0.02 0.02) = 0.002% QD1 LEU 73 - HN ALA 64 10.05 +/- 0.37 0.426% * 0.1172% (0.57 0.02 0.27) = 0.001% QG2 VAL 41 - HN ALA 64 11.05 +/- 0.41 0.238% * 0.1256% (0.61 0.02 0.02) = 0.001% QD2 LEU 98 - HN ALA 64 12.69 +/- 0.60 0.105% * 0.0851% (0.41 0.02 0.02) = 0.000% QD1 LEU 80 - HN ALA 64 15.17 +/- 1.17 0.038% * 0.0851% (0.41 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 64 15.41 +/- 0.86 0.033% * 0.0461% (0.22 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.06 A, kept. Peak 899 (0.40, 6.46, 118.53 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 4.23, residual support = 19.6: O QB ALA 64 - HN ALA 64 2.08 +/- 0.09 100.000% *100.0000% (0.95 4.23 19.61) = 100.000% kept Distance limit 2.95 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 = 5.25, residual support = 42.5: O HA ASP- 62 - HN LEU 63 3.62 +/- 0.02 99.915% * 99.3639% (0.97 5.25 42.54) = 100.000% kept HA SER 117 - HN LEU 63 11.90 +/- 0.35 0.081% * 0.1611% (0.41 0.02 0.02) = 0.000% HB THR 26 - HN LEU 63 20.17 +/- 0.55 0.003% * 0.3138% (0.80 0.02 0.02) = 0.000% HA SER 82 - HN LEU 63 25.17 +/- 0.51 0.001% * 0.1611% (0.41 0.02 0.02) = 0.000% Distance limit 3.98 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 = 11.2: HA PHE 60 - HN LEU 63 3.34 +/- 0.19 99.689% * 92.4872% (0.69 1.50 11.19) = 99.997% kept HA ALA 120 - HN LEU 63 9.65 +/- 0.57 0.195% * 0.6124% (0.34 0.02 0.02) = 0.001% QB SER 117 - HN LEU 63 11.74 +/- 0.28 0.056% * 1.7794% (0.99 0.02 0.02) = 0.001% HA LYS+ 121 - HN LEU 63 12.70 +/- 0.50 0.036% * 1.3720% (0.76 0.02 0.02) = 0.001% HB THR 94 - HN LEU 63 14.50 +/- 0.29 0.016% * 1.2332% (0.69 0.02 0.02) = 0.000% HA2 GLY 51 - HN LEU 63 18.18 +/- 0.76 0.004% * 1.4995% (0.84 0.02 0.02) = 0.000% QB SER 48 - HN LEU 63 18.91 +/- 0.61 0.003% * 1.0164% (0.57 0.02 0.02) = 0.000% Distance limit 3.92 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 = 243.2: O HA LEU 63 - HN LEU 63 2.76 +/- 0.03 99.999% * 99.6052% (0.76 7.54 243.17) = 100.000% kept HA2 GLY 101 - HN LEU 63 20.53 +/- 0.48 0.001% * 0.2769% (0.80 0.02 0.02) = 0.000% HB2 HIS 22 - HN LEU 63 19.87 +/- 0.76 0.001% * 0.1179% (0.34 0.02 0.02) = 0.000% Distance limit 3.39 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 = 5.25, residual support = 42.5: HB2 ASP- 62 - HN LEU 63 2.60 +/- 0.32 99.992% * 99.7497% (0.98 5.25 42.54) = 100.000% kept QB ASP- 113 - HN LEU 63 13.84 +/- 0.34 0.006% * 0.0767% (0.20 0.02 0.02) = 0.000% HB2 PRO 52 - HN LEU 63 15.94 +/- 0.93 0.003% * 0.1737% (0.45 0.02 0.02) = 0.000% Distance limit 3.78 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 = 5.25, residual support = 42.5: HB3 ASP- 62 - HN LEU 63 3.51 +/- 0.30 99.971% * 98.9541% (0.95 5.25 42.54) = 100.000% kept HG3 MET 96 - HN LEU 63 14.35 +/- 0.39 0.024% * 0.3676% (0.92 0.02 0.02) = 0.000% HG2 GLU- 36 - HN LEU 63 21.50 +/- 1.63 0.002% * 0.2892% (0.73 0.02 0.02) = 0.000% HB3 ASP- 86 - HN LEU 63 22.73 +/- 0.43 0.001% * 0.2254% (0.57 0.02 0.02) = 0.000% HG2 GLU- 29 - HN LEU 63 22.89 +/- 1.23 0.002% * 0.1637% (0.41 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.05 A, kept. Peak 905 (1.35, 7.59, 120.97 ppm): 17 chemical-shift based assignments, quality = 0.726, support = 7.95, residual support = 243.2: O HB2 LEU 63 - HN LEU 63 2.18 +/- 0.09 99.765% * 97.0902% (0.73 7.95 243.17) = 100.000% kept HG3 LYS+ 65 - HN LEU 63 6.62 +/- 0.67 0.159% * 0.0839% (0.25 0.02 1.58) = 0.000% HB3 ASP- 44 - HN LEU 63 8.84 +/- 0.82 0.028% * 0.2810% (0.84 0.02 0.02) = 0.000% HB VAL 42 - HN LEU 63 8.51 +/- 0.38 0.030% * 0.0839% (0.25 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 63 11.84 +/- 0.48 0.004% * 0.3334% (0.99 0.02 0.02) = 0.000% QB ALA 124 - HN LEU 63 11.82 +/- 0.84 0.004% * 0.3182% (0.95 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 63 14.18 +/- 0.63 0.001% * 0.3334% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 63 13.16 +/- 0.50 0.002% * 0.1383% (0.41 0.02 0.02) = 0.000% HB3 LEU 73 - HN LEU 63 12.54 +/- 0.47 0.003% * 0.1038% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 63 15.24 +/- 0.50 0.001% * 0.1770% (0.53 0.02 0.02) = 0.000% QB ALA 84 - HN LEU 63 17.70 +/- 0.42 0.000% * 0.3356% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LEU 63 16.31 +/- 0.48 0.001% * 0.1262% (0.38 0.02 0.02) = 0.000% HB3 LEU 80 - HN LEU 63 19.47 +/- 1.05 0.000% * 0.2040% (0.61 0.02 0.02) = 0.000% HB2 LEU 31 - HN LEU 63 18.87 +/- 0.82 0.000% * 0.1508% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN LEU 63 16.64 +/- 0.77 0.001% * 0.0589% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 63 17.78 +/- 0.71 0.000% * 0.0666% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 63 21.46 +/- 1.06 0.000% * 0.1147% (0.34 0.02 0.02) = 0.000% Distance limit 3.19 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 = 7.57, residual support = 243.2: HG LEU 63 - HN LEU 63 3.04 +/- 0.55 99.629% * 99.5043% (1.00 7.57 243.17) = 100.000% kept QG1 VAL 107 - HN LEU 63 8.67 +/- 0.30 0.314% * 0.0461% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 112 - HN LEU 63 11.78 +/- 0.89 0.054% * 0.1913% (0.73 0.02 0.02) = 0.000% QG2 VAL 24 - HN LEU 63 19.22 +/- 0.64 0.003% * 0.2582% (0.98 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 4 structures by 0.19 A, kept. Peak 907 (0.88, 7.59, 120.97 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 7.61, residual support = 243.2: O HB3 LEU 63 - HN LEU 63 3.45 +/- 0.06 94.533% * 99.4092% (0.97 7.61 243.17) = 99.994% kept QG1 VAL 18 - HN LEU 63 6.87 +/- 0.76 2.144% * 0.1424% (0.53 0.02 0.02) = 0.003% QD1 LEU 123 - HN LEU 63 6.63 +/- 1.05 2.378% * 0.0603% (0.22 0.02 0.02) = 0.002% QG1 VAL 70 - HN LEU 63 7.79 +/- 0.51 0.810% * 0.1113% (0.41 0.02 0.02) = 0.001% QD1 LEU 71 - HN LEU 63 10.75 +/- 0.83 0.116% * 0.0603% (0.22 0.02 0.02) = 0.000% QG1 VAL 108 - HN LEU 63 14.26 +/- 0.25 0.019% * 0.2167% (0.80 0.02 0.02) = 0.000% Distance limit 3.51 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 = 0.868, support = 7.0, residual support = 243.2: QD1 LEU 63 - HN LEU 63 3.46 +/- 0.15 53.986% * 48.0157% (0.90 6.54 243.17) = 53.999% kept QD2 LEU 63 - HN LEU 63 3.56 +/- 0.79 42.862% * 51.5124% (0.84 7.54 243.17) = 45.995% kept QD2 LEU 115 - HN LEU 63 5.75 +/- 0.58 3.033% * 0.0926% (0.57 0.02 0.02) = 0.006% QD1 LEU 73 - HN LEU 63 11.60 +/- 0.45 0.039% * 0.1467% (0.90 0.02 0.02) = 0.000% QG2 VAL 41 - HN LEU 63 12.21 +/- 0.39 0.028% * 0.0455% (0.28 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 63 12.58 +/- 0.56 0.024% * 0.0505% (0.31 0.02 0.02) = 0.000% QD2 LEU 98 - HN LEU 63 13.33 +/- 0.50 0.017% * 0.0252% (0.15 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 63 16.46 +/- 0.86 0.005% * 0.0861% (0.53 0.02 0.02) = 0.000% QD1 LEU 80 - HN LEU 63 16.15 +/- 1.25 0.006% * 0.0252% (0.15 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 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 2.70 +/- 0.13 99.991% * 99.6576% (0.84 3.84 41.03) = 100.000% kept HB2 PRO 52 - HN ASP- 62 14.92 +/- 0.91 0.004% * 0.2375% (0.39 0.02 0.02) = 0.000% QB ASP- 113 - HN ASP- 62 14.08 +/- 0.40 0.005% * 0.1048% (0.17 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 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 2.28 +/- 0.12 99.999% * 98.5738% (0.82 3.84 41.03) = 100.000% kept HG3 MET 96 - HN ASP- 62 15.98 +/- 0.41 0.001% * 0.5012% (0.80 0.02 0.02) = 0.000% HG2 GLU- 36 - HN ASP- 62 23.21 +/- 1.68 0.000% * 0.3943% (0.63 0.02 0.02) = 0.000% HB3 ASP- 86 - HN ASP- 62 23.55 +/- 0.45 0.000% * 0.3074% (0.49 0.02 0.02) = 0.000% HG2 GLU- 29 - HN ASP- 62 23.79 +/- 1.26 0.000% * 0.2232% (0.35 0.02 0.02) = 0.000% Distance limit 3.23 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 = 0.39, support = 0.0196, residual support = 0.0196: QB LYS+ 66 - HN ASP- 62 6.36 +/- 0.62 86.715% * 5.0993% (0.32 0.02 0.02) = 78.564% kept HG LEU 123 - HN ASP- 62 10.87 +/- 0.97 4.330% * 12.8527% (0.82 0.02 0.02) = 9.887% kept HG3 PRO 68 - HN ASP- 62 12.11 +/- 1.12 3.004% * 8.7895% (0.56 0.02 0.02) = 4.691% kept HG2 ARG+ 54 - HN ASP- 62 13.09 +/- 1.00 1.429% * 7.6923% (0.49 0.02 0.02) = 1.953% kept HB3 PRO 52 - HN ASP- 62 14.31 +/- 1.15 0.788% * 12.8527% (0.82 0.02 0.02) = 1.799% kept HB3 ASP- 105 - HN ASP- 62 14.10 +/- 0.37 0.795% * 7.1484% (0.45 0.02 0.02) = 1.010% kept HG2 PRO 93 - HN ASP- 62 12.92 +/- 0.82 1.364% * 2.3795% (0.15 0.02 0.02) = 0.577% HB VAL 41 - HN ASP- 62 16.32 +/- 0.41 0.336% * 7.6923% (0.49 0.02 0.02) = 0.459% QB LYS+ 106 - HN ASP- 62 14.46 +/- 0.36 0.699% * 3.3879% (0.21 0.02 0.02) = 0.421% QB LYS+ 33 - HN ASP- 62 17.18 +/- 0.49 0.242% * 5.5858% (0.35 0.02 0.02) = 0.241% HG12 ILE 103 - HN ASP- 62 19.50 +/- 0.69 0.120% * 9.8662% (0.63 0.02 0.02) = 0.210% HB ILE 103 - HN ASP- 62 20.74 +/- 0.41 0.080% * 8.2409% (0.52 0.02 0.02) = 0.117% QB LYS+ 81 - HN ASP- 62 21.99 +/- 0.54 0.057% * 3.7777% (0.24 0.02 0.02) = 0.038% HB3 GLN 90 - HN ASP- 62 23.16 +/- 0.42 0.042% * 4.6346% (0.29 0.02 0.02) = 0.034% Distance limit 4.17 A violated in 20 structures by 2.06 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 2.65 +/- 0.12 98.533% * 94.7960% (0.80 2.79 8.32) = 99.993% kept QG LYS+ 66 - HN ASP- 62 5.68 +/- 0.75 1.363% * 0.4468% (0.52 0.02 0.02) = 0.007% HB3 LEU 67 - HN ASP- 62 10.11 +/- 0.85 0.041% * 0.5898% (0.69 0.02 0.02) = 0.000% QB ALA 110 - HN ASP- 62 10.81 +/- 0.37 0.023% * 0.7366% (0.86 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ASP- 62 11.28 +/- 1.00 0.020% * 0.3585% (0.42 0.02 0.02) = 0.000% HG12 ILE 19 - HN ASP- 62 13.48 +/- 0.74 0.006% * 0.7301% (0.85 0.02 0.02) = 0.000% HG LEU 73 - HN ASP- 62 13.01 +/- 0.36 0.007% * 0.3028% (0.35 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ASP- 62 16.05 +/- 0.81 0.002% * 0.3875% (0.45 0.02 0.02) = 0.000% HG LEU 80 - HN ASP- 62 19.08 +/- 1.10 0.001% * 0.7349% (0.86 0.02 0.02) = 0.000% QB LEU 98 - HN ASP- 62 15.98 +/- 0.38 0.002% * 0.1837% (0.21 0.02 0.02) = 0.000% HB2 LEU 80 - HN ASP- 62 19.39 +/- 1.27 0.001% * 0.5060% (0.59 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ASP- 62 23.38 +/- 1.28 0.000% * 0.2273% (0.27 0.02 0.02) = 0.000% Distance limit 3.24 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 = 0.842, support = 1.61, residual support = 3.25: QB LYS+ 65 - HN LEU 63 4.77 +/- 0.35 49.584% * 54.7793% (0.76 1.93 1.58) = 57.360% kept QB LYS+ 66 - HN LEU 63 4.80 +/- 0.58 48.629% * 41.5084% (0.95 1.18 5.50) = 42.628% kept HG LEU 123 - HN LEU 63 9.14 +/- 1.01 1.064% * 0.2783% (0.38 0.02 0.02) = 0.006% HB2 LEU 71 - HN LEU 63 12.02 +/- 0.46 0.176% * 0.5385% (0.73 0.02 0.02) = 0.002% HG2 PRO 93 - HN LEU 63 13.54 +/- 0.78 0.085% * 0.7351% (0.99 0.02 0.02) = 0.001% HB3 GLN 17 - HN LEU 63 10.86 +/- 0.52 0.326% * 0.1651% (0.22 0.02 0.02) = 0.001% HB VAL 41 - HN LEU 63 14.39 +/- 0.44 0.058% * 0.5939% (0.80 0.02 0.02) = 0.001% HB3 PRO 52 - HN LEU 63 15.30 +/- 1.22 0.044% * 0.2783% (0.38 0.02 0.02) = 0.000% QB LYS+ 102 - HN LEU 63 17.84 +/- 0.56 0.016% * 0.6433% (0.87 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 63 17.62 +/- 0.66 0.018% * 0.4798% (0.65 0.02 0.02) = 0.000% Distance limit 4.50 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 = 5.0, residual support = 41.8: O HA PHE 60 - HN ALA 61 3.60 +/- 0.02 99.831% * 97.6218% (0.69 5.00 41.81) = 99.999% kept QB SER 117 - HN ALA 61 13.58 +/- 0.30 0.035% * 0.5633% (0.99 0.02 0.02) = 0.000% HB THR 94 - HN ALA 61 13.10 +/- 0.34 0.044% * 0.3904% (0.69 0.02 0.02) = 0.000% HA2 GLY 51 - HN ALA 61 14.87 +/- 0.83 0.021% * 0.4747% (0.84 0.02 0.02) = 0.000% HA ALA 120 - HN ALA 61 13.29 +/- 0.43 0.040% * 0.1939% (0.34 0.02 0.02) = 0.000% HA LYS+ 121 - HN ALA 61 16.10 +/- 0.38 0.013% * 0.4343% (0.76 0.02 0.02) = 0.000% QB SER 48 - HN ALA 61 15.61 +/- 0.62 0.016% * 0.3217% (0.57 0.02 0.02) = 0.000% Distance limit 4.08 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 = 2.76, residual support = 17.9: O HA ALA 61 - HN ALA 61 2.81 +/- 0.03 97.858% * 98.6217% (0.95 2.76 17.94) = 99.989% kept HD3 PRO 58 - HN ALA 61 5.35 +/- 0.18 2.114% * 0.4891% (0.65 0.02 1.07) = 0.011% HD2 PRO 68 - HN ALA 61 12.36 +/- 0.99 0.016% * 0.6054% (0.80 0.02 0.02) = 0.000% HA VAL 75 - HN ALA 61 12.59 +/- 0.51 0.013% * 0.2838% (0.38 0.02 0.02) = 0.000% Distance limit 3.41 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 = 4.9, residual support = 41.8: HB2 PHE 60 - HN ALA 61 2.93 +/- 0.27 99.862% * 99.4674% (0.84 4.90 41.81) = 100.000% kept HB THR 46 - HN ALA 61 9.13 +/- 0.56 0.137% * 0.0963% (0.20 0.02 0.02) = 0.000% HB2 TRP 87 - HN ALA 61 19.04 +/- 0.51 0.002% * 0.4363% (0.90 0.02 0.02) = 0.000% Distance limit 3.56 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 = 5.0, residual support = 41.8: HB3 PHE 60 - HN ALA 61 3.54 +/- 0.66 99.907% * 99.1927% (0.98 5.00 41.81) = 100.000% kept HB2 PHE 97 - HN ALA 61 13.41 +/- 0.42 0.051% * 0.1664% (0.41 0.02 0.02) = 0.000% QE LYS+ 106 - HN ALA 61 15.60 +/- 0.76 0.022% * 0.3510% (0.87 0.02 0.02) = 0.000% HB3 TRP 27 - HN ALA 61 16.05 +/- 0.75 0.018% * 0.1519% (0.38 0.02 0.02) = 0.000% HB2 ASN 35 - HN ALA 61 22.25 +/- 1.02 0.003% * 0.1380% (0.34 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.07 A, kept. Peak 918 (1.44, 7.72, 117.18 ppm): 11 chemical-shift based assignments, quality = 0.726, support = 4.01, residual support = 17.9: O QB ALA 61 - HN ALA 61 2.14 +/- 0.05 99.895% * 95.4716% (0.73 4.01 17.94) = 99.999% kept QG LYS+ 66 - HN ALA 61 7.80 +/- 0.74 0.049% * 0.6425% (0.98 0.02 0.02) = 0.000% HB3 LEU 115 - HN ALA 61 8.64 +/- 0.52 0.025% * 0.3976% (0.61 0.02 0.02) = 0.000% QB ALA 110 - HN ALA 61 9.79 +/- 0.36 0.011% * 0.3191% (0.49 0.02 0.02) = 0.000% HB3 LEU 67 - HN ALA 61 11.18 +/- 0.91 0.006% * 0.5686% (0.87 0.02 0.02) = 0.000% HG LEU 73 - HN ALA 61 11.68 +/- 0.37 0.004% * 0.6497% (0.99 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 61 11.40 +/- 0.95 0.005% * 0.3191% (0.49 0.02 0.02) = 0.000% HG12 ILE 19 - HN ALA 61 12.37 +/- 0.80 0.003% * 0.2695% (0.41 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 61 13.93 +/- 0.83 0.001% * 0.3976% (0.61 0.02 0.02) = 0.000% HG LEU 80 - HN ALA 61 16.77 +/- 1.12 0.000% * 0.3449% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 61 23.20 +/- 1.19 0.000% * 0.6201% (0.95 0.02 0.02) = 0.000% Distance limit 2.80 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 2.27 +/- 0.02 99.865% * 99.4974% (0.76 6.07 37.66) = 100.000% kept HA ALA 61 - HN PHE 59 6.85 +/- 0.12 0.132% * 0.1140% (0.26 0.02 0.59) = 0.000% HA VAL 75 - HN PHE 59 14.72 +/- 0.64 0.001% * 0.3225% (0.74 0.02 0.02) = 0.000% HD2 PRO 68 - HN PHE 59 14.47 +/- 1.17 0.002% * 0.0661% (0.15 0.02 0.02) = 0.000% Distance limit 3.55 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 = 55.4: O HB2 PHE 59 - HN PHE 59 2.32 +/- 0.23 99.753% * 98.1848% (0.76 4.37 55.40) = 99.999% kept QB PHE 55 - HN PHE 59 6.64 +/- 0.54 0.195% * 0.4289% (0.73 0.02 0.02) = 0.001% HB3 CYS 53 - HN PHE 59 9.30 +/- 0.95 0.030% * 0.3114% (0.53 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN PHE 59 10.71 +/- 1.36 0.012% * 0.2750% (0.47 0.02 0.02) = 0.000% HD3 PRO 93 - HN PHE 59 11.45 +/- 0.47 0.008% * 0.3933% (0.67 0.02 0.02) = 0.000% HD3 PRO 68 - HN PHE 59 13.67 +/- 0.94 0.003% * 0.4066% (0.69 0.02 0.02) = 0.000% Distance limit 3.09 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 = 55.4: O HB3 PHE 59 - HN PHE 59 2.43 +/- 0.22 99.934% * 99.8371% (0.67 4.98 55.40) = 100.000% kept HB2 PHE 95 - HN PHE 59 8.40 +/- 0.27 0.065% * 0.0714% (0.12 0.02 0.02) = 0.000% HB3 TRP 49 - HN PHE 59 17.27 +/- 1.08 0.001% * 0.0915% (0.15 0.02 0.02) = 0.000% Distance limit 3.07 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 3.55 +/- 0.49 98.750% * 95.4460% (0.19 6.27 37.66) = 99.987% kept HB2 GLN 116 - HN PHE 59 8.31 +/- 0.73 1.193% * 1.0190% (0.64 0.02 0.02) = 0.013% HB3 PHE 97 - HN PHE 59 13.52 +/- 0.45 0.045% * 0.8380% (0.53 0.02 0.02) = 0.000% QG GLU- 79 - HN PHE 59 17.87 +/- 1.04 0.008% * 0.9769% (0.62 0.02 0.02) = 0.000% HB2 GLU- 100 - HN PHE 59 23.64 +/- 0.56 0.002% * 1.1262% (0.71 0.02 0.02) = 0.000% QG GLN 32 - HN PHE 59 22.89 +/- 0.69 0.002% * 0.5938% (0.38 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.03 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 2.82 +/- 0.14 99.760% * 98.7231% (0.76 6.27 37.66) = 100.000% kept HB2 PRO 93 - HN PHE 59 8.63 +/- 0.38 0.132% * 0.1320% (0.32 0.02 0.02) = 0.000% HG3 PRO 52 - HN PHE 59 12.27 +/- 1.08 0.017% * 0.3147% (0.76 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN PHE 59 9.67 +/- 0.97 0.078% * 0.0562% (0.14 0.02 0.02) = 0.000% HB VAL 108 - HN PHE 59 13.39 +/- 0.50 0.009% * 0.0434% (0.10 0.02 0.02) = 0.000% HB2 PRO 68 - HN PHE 59 16.22 +/- 0.86 0.003% * 0.0893% (0.21 0.02 0.02) = 0.000% HB2 GLU- 14 - HN PHE 59 21.21 +/- 1.60 0.001% * 0.3203% (0.77 0.02 0.02) = 0.000% HG2 MET 11 - HN PHE 59 27.72 +/- 3.46 0.000% * 0.3210% (0.77 0.02 0.02) = 0.000% Distance limit 3.94 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 = 6.22, residual support = 37.4: O HB3 PRO 58 - HN PHE 59 3.95 +/- 0.36 86.266% * 90.7653% (0.69 6.27 37.66) = 98.594% kept HB ILE 56 - HN PHE 59 5.67 +/- 0.66 13.589% * 8.2124% (0.19 2.04 17.65) = 1.405% kept HB2 MET 92 - HN PHE 59 13.62 +/- 1.02 0.066% * 0.2342% (0.56 0.02 0.02) = 0.000% HB3 MET 96 - HN PHE 59 13.52 +/- 0.27 0.061% * 0.0804% (0.19 0.02 0.02) = 0.000% HB3 GLN 30 - HN PHE 59 18.62 +/- 0.53 0.009% * 0.1826% (0.44 0.02 0.02) = 0.000% HB3 GLU- 14 - HN PHE 59 21.12 +/- 1.64 0.005% * 0.1697% (0.41 0.02 0.02) = 0.000% HG3 MET 11 - HN PHE 59 27.87 +/- 3.60 0.001% * 0.2342% (0.56 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN PHE 59 24.32 +/- 0.45 0.002% * 0.1211% (0.29 0.02 0.02) = 0.000% Distance limit 3.69 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 = 4.15, residual support = 17.6: QG1 ILE 56 - HN PHE 59 4.30 +/- 0.50 99.264% * 97.6738% (0.67 4.15 17.65) = 99.998% kept HB3 MET 92 - HN PHE 59 13.02 +/- 0.89 0.177% * 0.2430% (0.35 0.02 0.02) = 0.000% QD LYS+ 106 - HN PHE 59 14.35 +/- 0.81 0.095% * 0.4340% (0.62 0.02 0.02) = 0.000% HB2 LEU 73 - HN PHE 59 14.00 +/- 0.50 0.105% * 0.3288% (0.47 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN PHE 59 12.67 +/- 0.52 0.179% * 0.1849% (0.26 0.02 0.02) = 0.000% QD LYS+ 99 - HN PHE 59 17.75 +/- 0.60 0.024% * 0.4527% (0.64 0.02 0.02) = 0.000% HB2 LEU 123 - HN PHE 59 13.75 +/- 0.32 0.109% * 0.0836% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN PHE 59 19.04 +/- 0.83 0.016% * 0.4142% (0.59 0.02 0.02) = 0.000% HB ILE 89 - HN PHE 59 17.36 +/- 0.57 0.029% * 0.1849% (0.26 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 2 structures by 0.26 A, kept. Peak 927 (3.76, 7.41, 127.14 ppm): 4 chemical-shift based assignments, quality = 0.351, support = 0.02, residual support = 1.92: HA ALA 61 - HN ALA 57 8.22 +/- 0.39 98.349% * 14.7090% (0.34 0.02 1.98) = 96.984% kept HD2 PRO 68 - HN ALA 57 17.53 +/- 1.32 1.138% * 22.6869% (0.53 0.02 0.02) = 1.731% kept HA VAL 24 - HN ALA 57 20.74 +/- 0.92 0.407% * 41.6148% (0.97 0.02 0.02) = 1.136% kept HA LYS+ 38 - HN ALA 57 25.75 +/- 0.93 0.106% * 20.9893% (0.49 0.02 0.02) = 0.149% Distance limit 3.41 A violated in 20 structures by 4.79 A, eliminated. Peak unassigned. Peak 928 (3.36, 7.41, 127.14 ppm): 4 chemical-shift based assignments, quality = 0.359, support = 0.02, residual support = 0.02: HB3 CYS 53 - HN ALA 57 6.35 +/- 1.07 61.070% * 30.3140% (0.34 0.02 0.02) = 59.482% kept HD2 ARG+ 54 - HN ALA 57 7.51 +/- 1.96 30.459% * 36.5352% (0.41 0.02 0.02) = 35.755% kept HD3 PRO 93 - HN ALA 57 9.15 +/- 0.53 8.120% * 17.5871% (0.20 0.02 0.02) = 4.588% kept HD3 PRO 68 - HN ALA 57 16.74 +/- 1.10 0.351% * 15.5637% (0.18 0.02 0.02) = 0.176% Distance limit 4.35 A violated in 16 structures by 1.42 A, eliminated. Peak unassigned. Peak 929 (1.90, 7.41, 127.14 ppm): 8 chemical-shift based assignments, quality = 0.524, support = 4.55, residual support = 25.3: HB ILE 56 - HN ALA 57 4.01 +/- 0.51 81.006% * 23.6547% (0.25 4.79 25.60) = 57.586% kept HB3 PRO 58 - HN ALA 57 5.25 +/- 0.16 18.795% * 75.0897% (0.90 4.23 24.86) = 42.413% kept HB2 MET 92 - HN ALA 57 12.02 +/- 1.06 0.139% * 0.2877% (0.73 0.02 0.02) = 0.001% HB3 MET 96 - HN ALA 57 14.36 +/- 0.92 0.046% * 0.0988% (0.25 0.02 0.02) = 0.000% HB3 GLN 30 - HN ALA 57 19.33 +/- 0.63 0.007% * 0.2243% (0.57 0.02 0.02) = 0.000% HB3 GLU- 14 - HN ALA 57 22.06 +/- 1.80 0.004% * 0.2085% (0.53 0.02 0.02) = 0.000% HG3 MET 11 - HN ALA 57 28.81 +/- 3.65 0.001% * 0.2877% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ALA 57 26.88 +/- 1.03 0.001% * 0.1487% (0.38 0.02 0.02) = 0.000% Distance limit 4.07 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 2.34 +/- 0.43 99.906% * 97.7420% (0.92 4.58 23.20) = 100.000% kept HD2 LYS+ 74 - HN ALA 57 8.70 +/- 0.57 0.070% * 0.4582% (0.99 0.02 0.02) = 0.000% QD LYS+ 65 - HN ALA 57 11.76 +/- 0.66 0.014% * 0.2250% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ALA 57 14.10 +/- 0.55 0.005% * 0.4146% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 121 - HN ALA 57 16.27 +/- 1.09 0.003% * 0.2432% (0.53 0.02 0.02) = 0.000% HB3 LEU 123 - HN ALA 57 17.87 +/- 0.95 0.001% * 0.2991% (0.65 0.02 0.02) = 0.000% HB VAL 83 - HN ALA 57 18.61 +/- 1.00 0.001% * 0.1901% (0.41 0.02 0.02) = 0.000% QD LYS+ 33 - HN ALA 57 21.10 +/- 1.25 0.000% * 0.2991% (0.65 0.02 0.02) = 0.000% QD LYS+ 38 - HN ALA 57 25.99 +/- 0.86 0.000% * 0.1285% (0.28 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.06 A, kept. Peak 931 (1.26, 7.41, 127.14 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 4.79, residual support = 25.6: QG2 ILE 56 - HN ALA 57 3.18 +/- 0.46 99.746% * 97.2053% (0.87 4.79 25.60) = 99.999% kept HG2 LYS+ 74 - HN ALA 57 9.67 +/- 0.98 0.198% * 0.2098% (0.45 0.02 0.02) = 0.000% QB ALA 91 - HN ALA 57 12.49 +/- 0.41 0.035% * 0.4517% (0.97 0.02 0.02) = 0.000% QG2 THR 39 - HN ALA 57 17.35 +/- 0.80 0.005% * 0.4517% (0.97 0.02 0.02) = 0.000% HG13 ILE 19 - HN ALA 57 17.11 +/- 0.49 0.005% * 0.3215% (0.69 0.02 0.02) = 0.000% QB ALA 34 - HN ALA 57 17.50 +/- 0.68 0.004% * 0.3215% (0.69 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 57 18.42 +/- 0.73 0.003% * 0.1596% (0.34 0.02 0.02) = 0.000% HG LEU 71 - HN ALA 57 19.18 +/- 1.04 0.003% * 0.1924% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ALA 57 22.89 +/- 1.44 0.001% * 0.2278% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ALA 57 28.72 +/- 0.98 0.000% * 0.4587% (0.98 0.02 0.02) = 0.000% Distance limit 3.54 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 2.72 +/- 0.52 99.918% * 98.2918% (0.36 3.63 59.77) = 99.999% kept QE LYS+ 66 - HD21 ASN 69 10.57 +/- 1.27 0.072% * 0.6988% (0.47 0.02 0.02) = 0.001% HB3 ASN 35 - HD21 ASN 69 15.19 +/- 1.91 0.009% * 0.4401% (0.30 0.02 0.02) = 0.000% HB2 ASP- 76 - HD21 ASN 69 24.40 +/- 0.83 0.000% * 0.4401% (0.30 0.02 0.02) = 0.000% HB2 ASP- 78 - HD21 ASN 69 28.47 +/- 0.78 0.000% * 0.1291% (0.09 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.03 A, kept. Peak 933 (0.88, 7.68, 113.30 ppm): 6 chemical-shift based assignments, quality = 0.318, support = 4.15, residual support = 26.3: QG1 VAL 70 - HD21 ASN 69 3.33 +/- 0.87 97.809% * 97.4970% (0.32 4.15 26.27) = 99.992% kept QD1 LEU 123 - HD21 ASN 69 8.53 +/- 1.33 1.144% * 0.2831% (0.19 0.02 0.02) = 0.003% HB3 LEU 63 - HD21 ASN 69 9.75 +/- 0.83 0.268% * 0.8299% (0.56 0.02 0.02) = 0.002% QD1 LEU 71 - HD21 ASN 69 8.89 +/- 1.05 0.665% * 0.2831% (0.19 0.02 0.02) = 0.002% QG1 VAL 18 - HD21 ASN 69 11.86 +/- 1.26 0.110% * 0.5701% (0.39 0.02 0.02) = 0.001% QG1 VAL 108 - HD21 ASN 69 20.24 +/- 1.11 0.003% * 0.5369% (0.36 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.02 A, kept. Peak 934 (4.37, 7.68, 113.30 ppm): 7 chemical-shift based assignments, quality = 0.374, support = 0.0199, residual support = 0.0199: HA LEU 123 - HD21 ASN 69 8.91 +/- 1.08 31.886% * 14.3693% (0.39 0.02 0.02) = 50.359% kept HA LYS+ 99 - HD21 ASN 69 9.76 +/- 2.42 12.610% * 19.7883% (0.53 0.02 0.02) = 27.426% kept HA LEU 40 - HD21 ASN 69 7.89 +/- 2.30 51.563% * 2.8311% (0.08 0.02 0.02) = 16.045% kept HA ASN 35 - HD21 ASN 69 12.90 +/- 2.06 2.117% * 17.4728% (0.47 0.02 0.02) = 4.066% kept HA PHE 59 - HD21 ASN 69 15.20 +/- 0.76 1.453% * 8.6000% (0.23 0.02 0.02) = 1.374% kept HA ILE 56 - HD21 ASN 69 20.15 +/- 0.94 0.243% * 16.7505% (0.45 0.02 0.02) = 0.448% HA ASP- 113 - HD21 ASN 69 22.14 +/- 1.00 0.127% * 20.1881% (0.54 0.02 0.02) = 0.282% Distance limit 4.67 A violated in 16 structures by 2.07 A, eliminated. Peak unassigned. Peak 935 (3.33, 7.59, 115.08 ppm): 12 chemical-shift based assignments, quality = 0.965, support = 4.27, residual support = 16.3: QB PHE 55 - HN ILE 56 3.19 +/- 0.42 88.663% * 97.6879% (0.97 4.28 16.26) = 99.944% kept HB3 CYS 53 - HN ILE 56 5.15 +/- 0.33 6.349% * 0.4568% (0.97 0.02 0.02) = 0.033% HB2 PHE 59 - HN ILE 56 6.16 +/- 0.84 2.847% * 0.3617% (0.76 0.02 17.65) = 0.012% HD2 ARG+ 54 - HN ILE 56 6.78 +/- 0.46 1.308% * 0.4369% (0.92 0.02 0.02) = 0.007% HD3 PRO 93 - HN ILE 56 7.20 +/- 0.39 0.814% * 0.4723% (1.00 0.02 0.02) = 0.004% HD3 PRO 68 - HN ILE 56 19.14 +/- 0.94 0.002% * 0.4691% (0.99 0.02 0.02) = 0.000% HD3 PRO 93 - HZ2 TRP 87 16.44 +/- 0.62 0.006% * 0.0205% (0.04 0.02 0.02) = 0.000% HB3 CYS 53 - HZ2 TRP 87 17.50 +/- 0.80 0.004% * 0.0198% (0.04 0.02 0.02) = 0.000% HB2 PHE 59 - HZ2 TRP 87 17.56 +/- 0.96 0.004% * 0.0157% (0.03 0.02 0.02) = 0.000% QB PHE 55 - HZ2 TRP 87 20.32 +/- 0.94 0.001% * 0.0198% (0.04 0.02 0.02) = 0.000% HD3 PRO 68 - HZ2 TRP 87 22.07 +/- 1.07 0.001% * 0.0204% (0.04 0.02 0.02) = 0.000% HD2 ARG+ 54 - HZ2 TRP 87 24.80 +/- 1.20 0.001% * 0.0190% (0.04 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.11 A, kept. Peak 936 (1.89, 7.59, 115.08 ppm): 28 chemical-shift based assignments, quality = 0.867, support = 6.01, residual support = 117.6: O HB ILE 56 - HN ILE 56 2.37 +/- 0.34 98.197% * 97.6401% (0.87 6.01 117.61) = 99.998% kept HG2 ARG+ 54 - HN ILE 56 5.71 +/- 0.74 1.515% * 0.0656% (0.18 0.02 0.02) = 0.001% HB3 PRO 58 - HN ILE 56 7.34 +/- 0.52 0.131% * 0.2998% (0.80 0.02 0.02) = 0.000% HB2 MET 92 - HN ILE 56 10.22 +/- 1.15 0.039% * 0.3542% (0.95 0.02 0.02) = 0.000% QB LYS+ 106 - HN ILE 56 13.65 +/- 0.47 0.004% * 0.1679% (0.45 0.02 0.02) = 0.000% HB3 GLN 30 - HZ2 TRP 87 9.87 +/- 0.68 0.038% * 0.0162% (0.04 0.02 0.02) = 0.000% QB LYS+ 106 - HZ2 TRP 87 9.99 +/- 0.95 0.027% * 0.0073% (0.02 0.02 0.02) = 0.000% HB3 GLN 90 - HN ILE 56 16.82 +/- 0.82 0.001% * 0.1277% (0.34 0.02 0.02) = 0.000% HB3 GLN 30 - HN ILE 56 20.88 +/- 0.65 0.000% * 0.3736% (1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ILE 56 16.55 +/- 0.41 0.001% * 0.0741% (0.20 0.02 0.02) = 0.000% QB LYS+ 81 - HN ILE 56 18.53 +/- 0.79 0.001% * 0.1539% (0.41 0.02 0.02) = 0.000% QB LYS+ 81 - HZ2 TRP 87 11.26 +/- 0.30 0.012% * 0.0067% (0.02 0.02 0.02) = 0.000% QB LYS+ 33 - HZ2 TRP 87 12.85 +/- 0.59 0.009% * 0.0045% (0.01 0.02 0.02) = 0.000% HB2 MET 92 - HZ2 TRP 87 14.78 +/- 1.89 0.002% * 0.0154% (0.04 0.02 0.02) = 0.000% HB ILE 103 - HZ2 TRP 87 11.17 +/- 1.04 0.014% * 0.0025% (0.01 0.02 0.02) = 0.000% QB LYS+ 33 - HN ILE 56 22.31 +/- 0.62 0.000% * 0.1041% (0.28 0.02 0.02) = 0.000% HB3 GLN 90 - HZ2 TRP 87 14.30 +/- 0.59 0.003% * 0.0055% (0.01 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ILE 56 28.55 +/- 0.47 0.000% * 0.3613% (0.97 0.02 0.02) = 0.000% HG3 PRO 68 - HN ILE 56 21.06 +/- 1.55 0.000% * 0.0507% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 38 - HZ2 TRP 87 18.09 +/- 0.45 0.001% * 0.0157% (0.04 0.02 0.02) = 0.000% HB ILE 103 - HN ILE 56 21.93 +/- 0.69 0.000% * 0.0578% (0.15 0.02 0.02) = 0.000% HB ILE 56 - HZ2 TRP 87 18.35 +/- 1.00 0.001% * 0.0141% (0.04 0.02 0.02) = 0.000% HB3 ASP- 105 - HZ2 TRP 87 14.96 +/- 0.74 0.002% * 0.0032% (0.01 0.02 0.02) = 0.000% HG3 MET 11 - HN ILE 56 31.21 +/- 3.64 0.000% * 0.0578% (0.15 0.02 0.02) = 0.000% HB3 PRO 58 - HZ2 TRP 87 22.80 +/- 0.55 0.000% * 0.0130% (0.03 0.02 0.02) = 0.000% HG2 ARG+ 54 - HZ2 TRP 87 22.90 +/- 1.17 0.000% * 0.0028% (0.01 0.02 0.02) = 0.000% HG3 PRO 68 - HZ2 TRP 87 22.79 +/- 1.61 0.000% * 0.0022% (0.01 0.02 0.02) = 0.000% HG3 MET 11 - HZ2 TRP 87 28.61 +/- 3.75 0.000% * 0.0025% (0.01 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 1 structures by 0.03 A, kept. Peak 937 (1.71, 7.59, 115.08 ppm): 18 chemical-shift based assignments, quality = 0.867, support = 5.17, residual support = 117.6: QG1 ILE 56 - HN ILE 56 3.98 +/- 0.44 96.382% * 98.0276% (0.87 5.17 117.61) = 99.997% kept HB3 MET 92 - HN ILE 56 9.31 +/- 0.97 0.806% * 0.1958% (0.45 0.02 0.02) = 0.002% HD2 LYS+ 111 - HN ILE 56 11.31 +/- 0.46 0.207% * 0.1490% (0.34 0.02 2.30) = 0.000% QD LYS+ 106 - HN ILE 56 15.39 +/- 0.95 0.035% * 0.3498% (0.80 0.02 0.02) = 0.000% QD LYS+ 106 - HZ2 TRP 87 10.55 +/- 1.83 0.618% * 0.0152% (0.03 0.02 0.02) = 0.000% HB2 LEU 73 - HZ2 TRP 87 9.44 +/- 0.62 0.656% * 0.0115% (0.03 0.02 0.02) = 0.000% HB2 LEU 73 - HN ILE 56 15.95 +/- 0.58 0.027% * 0.2649% (0.61 0.02 0.02) = 0.000% HB ILE 89 - HZ2 TRP 87 8.67 +/- 0.45 1.074% * 0.0065% (0.01 0.02 15.48) = 0.000% HB ILE 89 - HN ILE 56 15.45 +/- 0.70 0.033% * 0.1490% (0.34 0.02 0.02) = 0.000% QD LYS+ 99 - HN ILE 56 21.57 +/- 0.63 0.004% * 0.3649% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN ILE 56 22.91 +/- 0.91 0.003% * 0.3338% (0.76 0.02 0.02) = 0.000% HB2 LEU 123 - HN ILE 56 18.81 +/- 0.61 0.010% * 0.0674% (0.15 0.02 0.02) = 0.000% QG1 ILE 56 - HZ2 TRP 87 15.14 +/- 0.78 0.038% * 0.0164% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 99 - HZ2 TRP 87 15.04 +/- 0.50 0.038% * 0.0145% (0.03 0.02 0.02) = 0.000% QD LYS+ 99 - HZ2 TRP 87 15.71 +/- 0.47 0.029% * 0.0158% (0.04 0.02 0.02) = 0.000% HB3 MET 92 - HZ2 TRP 87 15.70 +/- 1.46 0.035% * 0.0085% (0.02 0.02 0.02) = 0.000% HD2 LYS+ 111 - HZ2 TRP 87 22.43 +/- 1.09 0.004% * 0.0065% (0.01 0.02 0.02) = 0.000% HB2 LEU 123 - HZ2 TRP 87 23.90 +/- 0.96 0.002% * 0.0029% (0.01 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.25 A, kept. Peak 938 (1.45, 7.59, 115.08 ppm): 28 chemical-shift based assignments, quality = 0.205, support = 0.954, residual support = 6.53: QB ALA 110 - HN ILE 56 4.02 +/- 0.49 88.500% * 47.9668% (0.20 0.97 6.62) = 98.696% kept HB3 LEU 115 - HN ILE 56 7.59 +/- 0.64 2.523% * 17.3722% (0.92 0.08 0.02) = 1.019% kept HG LEU 115 - HN ILE 56 7.66 +/- 0.97 3.750% * 1.8833% (0.38 0.02 0.02) = 0.164% QB ALA 61 - HN ILE 56 7.72 +/- 0.47 2.310% * 1.8833% (0.38 0.02 0.02) = 0.101% QG LYS+ 66 - HN ILE 56 13.57 +/- 0.94 0.083% * 3.6439% (0.73 0.02 0.02) = 0.007% QB ALA 120 - HN ILE 56 14.09 +/- 0.47 0.057% * 1.8833% (0.38 0.02 0.02) = 0.002% HG LEU 80 - HZ2 TRP 87 7.93 +/- 0.91 1.993% * 0.0485% (0.01 0.02 0.02) = 0.002% HG LEU 73 - HZ2 TRP 87 10.16 +/- 0.62 0.439% * 0.1953% (0.04 0.02 0.02) = 0.002% HG LEU 73 - HN ILE 56 17.27 +/- 0.64 0.017% * 4.5004% (0.90 0.02 0.02) = 0.002% HG LEU 67 - HN ILE 56 18.69 +/- 1.40 0.012% * 4.1914% (0.84 0.02 0.02) = 0.001% HG LEU 40 - HN ILE 56 19.32 +/- 0.77 0.009% * 4.6323% (0.92 0.02 0.02) = 0.001% HB3 LEU 67 - HN ILE 56 18.73 +/- 1.46 0.013% * 2.6401% (0.53 0.02 0.02) = 0.001% HG LEU 80 - HN ILE 56 18.17 +/- 1.07 0.013% * 1.1172% (0.22 0.02 0.02) = 0.000% HG LEU 40 - HZ2 TRP 87 14.11 +/- 1.30 0.063% * 0.2010% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 102 - HZ2 TRP 87 14.58 +/- 0.97 0.046% * 0.2102% (0.04 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 56 19.25 +/- 0.91 0.009% * 0.7743% (0.15 0.02 0.02) = 0.000% HB3 LEU 40 - HN ILE 56 20.58 +/- 0.87 0.006% * 0.9931% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 56 26.64 +/- 1.14 0.001% * 4.8428% (0.97 0.02 0.02) = 0.000% HB3 LEU 115 - HZ2 TRP 87 17.66 +/- 0.81 0.014% * 0.2010% (0.04 0.02 0.02) = 0.000% QB ALA 61 - HZ2 TRP 87 16.83 +/- 0.49 0.019% * 0.0817% (0.02 0.02 0.02) = 0.000% HB3 LEU 40 - HZ2 TRP 87 15.29 +/- 0.38 0.033% * 0.0431% (0.01 0.02 0.02) = 0.000% QB ALA 110 - HZ2 TRP 87 15.44 +/- 0.55 0.032% * 0.0431% (0.01 0.02 0.02) = 0.000% HG LEU 67 - HZ2 TRP 87 20.37 +/- 1.05 0.006% * 0.1819% (0.04 0.02 0.02) = 0.000% HB3 LEU 67 - HZ2 TRP 87 19.97 +/- 1.55 0.008% * 0.1146% (0.02 0.02 0.02) = 0.000% HG12 ILE 19 - HZ2 TRP 87 16.07 +/- 0.74 0.026% * 0.0336% (0.01 0.02 0.02) = 0.000% QG LYS+ 66 - HZ2 TRP 87 20.75 +/- 0.63 0.005% * 0.1581% (0.03 0.02 0.02) = 0.000% HG LEU 115 - HZ2 TRP 87 20.18 +/- 1.12 0.007% * 0.0817% (0.02 0.02 0.02) = 0.000% QB ALA 120 - HZ2 TRP 87 20.01 +/- 0.63 0.007% * 0.0817% (0.02 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.10 A, kept. Peak 939 (1.27, 7.59, 115.08 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 6.45, residual support = 117.6: QG2 ILE 56 - HN ILE 56 2.90 +/- 0.17 99.738% * 98.4060% (1.00 6.45 117.61) = 100.000% kept QB ALA 91 - HN ILE 56 11.13 +/- 0.44 0.035% * 0.2217% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN ILE 56 10.91 +/- 0.93 0.044% * 0.0604% (0.20 0.02 0.02) = 0.000% QB ALA 34 - HZ2 TRP 87 9.78 +/- 0.33 0.074% * 0.0125% (0.04 0.02 0.02) = 0.000% QB ALA 34 - HN ILE 56 18.87 +/- 0.39 0.001% * 0.2888% (0.95 0.02 0.02) = 0.000% QG2 THR 39 - HN ILE 56 19.06 +/- 0.57 0.001% * 0.2217% (0.73 0.02 0.02) = 0.000% QG2 THR 23 - HN ILE 56 19.11 +/- 0.72 0.001% * 0.1975% (0.65 0.02 0.02) = 0.000% QG2 THR 23 - HZ2 TRP 87 11.51 +/- 0.72 0.028% * 0.0086% (0.03 0.02 0.02) = 0.000% QB ALA 91 - HZ2 TRP 87 12.54 +/- 0.76 0.017% * 0.0096% (0.03 0.02 0.02) = 0.000% HG13 ILE 19 - HN ILE 56 19.30 +/- 0.78 0.001% * 0.1146% (0.38 0.02 0.02) = 0.000% QG2 ILE 56 - HZ2 TRP 87 13.76 +/- 1.24 0.010% * 0.0133% (0.04 0.02 0.02) = 0.000% QG2 THR 39 - HZ2 TRP 87 14.04 +/- 0.36 0.008% * 0.0096% (0.03 0.02 0.02) = 0.000% HG LEU 71 - HN ILE 56 21.09 +/- 1.02 0.001% * 0.0535% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 74 - HZ2 TRP 87 12.90 +/- 0.67 0.014% * 0.0026% (0.01 0.02 0.02) = 0.000% HG LEU 71 - HZ2 TRP 87 12.91 +/- 0.99 0.015% * 0.0023% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ILE 56 30.42 +/- 0.50 0.000% * 0.2888% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ILE 56 24.30 +/- 0.84 0.000% * 0.0680% (0.22 0.02 0.02) = 0.000% HG13 ILE 19 - HZ2 TRP 87 15.88 +/- 0.54 0.004% * 0.0050% (0.02 0.02 0.02) = 0.000% HG3 LYS+ 38 - HZ2 TRP 87 18.83 +/- 0.65 0.001% * 0.0125% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 99 - HZ2 TRP 87 16.18 +/- 0.57 0.004% * 0.0029% (0.01 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.03 A, kept. Peak 941 (3.34, 7.87, 121.30 ppm): 12 chemical-shift based assignments, quality = 0.911, support = 5.32, residual support = 64.2: HB3 CYS 53 - HN ARG+ 54 4.00 +/- 0.28 46.102% * 34.3388% (0.94 5.07 29.13) = 54.174% kept HD2 ARG+ 54 - HN ARG+ 54 4.73 +/- 0.40 18.698% * 46.3987% (0.95 6.79 161.60) = 29.688% kept QB PHE 55 - HN ARG+ 54 4.47 +/- 0.33 25.037% * 18.8196% (0.76 3.44 2.44) = 16.124% kept HD3 PRO 93 - HN ARG+ 54 6.62 +/- 0.46 2.417% * 0.1226% (0.85 0.02 0.02) = 0.010% HB2 PHE 59 - HN ASP- 62 5.50 +/- 0.23 6.972% * 0.0135% (0.09 0.02 6.45) = 0.003% HB2 PHE 59 - HN ARG+ 54 9.80 +/- 1.04 0.254% * 0.0719% (0.50 0.02 0.02) = 0.001% HD3 PRO 68 - HN ASP- 62 9.98 +/- 0.80 0.209% * 0.0222% (0.15 0.02 0.02) = 0.000% QB PHE 55 - HN ASP- 62 10.21 +/- 0.69 0.179% * 0.0205% (0.14 0.02 0.02) = 0.000% HB3 CYS 53 - HN ASP- 62 12.36 +/- 1.21 0.065% * 0.0253% (0.18 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN ASP- 62 13.24 +/- 1.80 0.049% * 0.0256% (0.18 0.02 0.02) = 0.000% HD3 PRO 93 - HN ASP- 62 15.07 +/- 0.53 0.016% * 0.0229% (0.16 0.02 0.02) = 0.000% HD3 PRO 68 - HN ARG+ 54 22.35 +/- 1.09 0.002% * 0.1185% (0.82 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.05 A, kept. Peak 944 (2.03, 7.87, 121.30 ppm): 28 chemical-shift based assignments, quality = 0.263, support = 6.51, residual support = 161.6: O HB2 ARG+ 54 - HN ARG+ 54 3.19 +/- 0.45 99.055% * 91.2276% (0.26 6.51 161.60) = 99.999% kept HB ILE 119 - HN ASP- 62 8.29 +/- 0.41 0.419% * 0.1067% (0.10 0.02 0.02) = 0.000% HB2 GLN 17 - HN ASP- 62 9.78 +/- 0.75 0.171% * 0.1369% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ARG+ 54 13.11 +/- 0.36 0.025% * 0.8067% (0.76 0.02 0.02) = 0.000% HB3 PRO 68 - HN ASP- 62 12.15 +/- 0.78 0.043% * 0.1868% (0.18 0.02 0.02) = 0.000% QB GLU- 114 - HN ARG+ 54 13.49 +/- 0.58 0.023% * 0.2243% (0.21 0.02 0.02) = 0.000% HB VAL 108 - HN ARG+ 54 14.56 +/- 0.65 0.014% * 0.3437% (0.32 0.02 0.02) = 0.000% HB ILE 119 - HN ARG+ 54 16.35 +/- 0.72 0.007% * 0.5704% (0.54 0.02 0.02) = 0.000% HB2 GLN 17 - HN ARG+ 54 18.41 +/- 1.41 0.004% * 0.7316% (0.69 0.02 0.02) = 0.000% QB GLU- 15 - HN ASP- 62 13.75 +/- 0.69 0.021% * 0.1369% (0.13 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ASP- 62 12.70 +/- 1.16 0.040% * 0.0524% (0.05 0.02 0.02) = 0.000% HG2 PRO 68 - HN ASP- 62 11.43 +/- 1.06 0.075% * 0.0255% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ASP- 62 14.90 +/- 0.42 0.012% * 0.1509% (0.14 0.02 0.02) = 0.000% QB GLU- 114 - HN ASP- 62 12.87 +/- 0.48 0.031% * 0.0420% (0.04 0.02 0.02) = 0.000% HB ILE 19 - HN ASP- 62 12.63 +/- 0.49 0.032% * 0.0330% (0.03 0.02 0.02) = 0.000% HG3 GLN 30 - HN ARG+ 54 23.20 +/- 1.34 0.001% * 0.8739% (0.82 0.02 0.02) = 0.000% HG3 GLN 30 - HN ASP- 62 17.44 +/- 0.99 0.005% * 0.1635% (0.15 0.02 0.02) = 0.000% HB2 GLN 30 - HN ASP- 62 16.34 +/- 0.46 0.007% * 0.1067% (0.10 0.02 0.02) = 0.000% QB GLU- 15 - HN ARG+ 54 22.86 +/- 0.96 0.001% * 0.7316% (0.69 0.02 0.02) = 0.000% HB3 PRO 68 - HN ARG+ 54 24.27 +/- 1.09 0.001% * 0.9986% (0.94 0.02 0.02) = 0.000% HB2 GLN 30 - HN ARG+ 54 22.55 +/- 0.89 0.001% * 0.5704% (0.54 0.02 0.02) = 0.000% HB ILE 19 - HN ARG+ 54 19.38 +/- 0.83 0.003% * 0.1764% (0.17 0.02 0.02) = 0.000% HB VAL 108 - HN ASP- 62 16.46 +/- 0.50 0.007% * 0.0643% (0.06 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ARG+ 54 26.63 +/- 0.74 0.000% * 0.5300% (0.50 0.02 0.02) = 0.000% HG2 PRO 68 - HN ARG+ 54 23.67 +/- 1.23 0.001% * 0.1363% (0.13 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ASP- 62 22.77 +/- 0.74 0.001% * 0.1219% (0.11 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ARG+ 54 30.74 +/- 0.62 0.000% * 0.6517% (0.61 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ASP- 62 24.66 +/- 0.59 0.001% * 0.0992% (0.09 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.20 A, kept. Peak 945 (1.86, 7.87, 121.30 ppm): 26 chemical-shift based assignments, quality = 0.937, support = 6.47, residual support = 161.6: HG2 ARG+ 54 - HN ARG+ 54 3.06 +/- 0.40 90.310% * 96.9422% (0.94 6.47 161.60) = 99.987% kept HB ILE 56 - HN ARG+ 54 5.41 +/- 0.77 3.949% * 0.1472% (0.46 0.02 0.02) = 0.007% HB3 PRO 52 - HN ARG+ 54 5.08 +/- 0.22 5.416% * 0.0933% (0.29 0.02 0.02) = 0.006% HB ILE 56 - HN ASP- 62 9.82 +/- 0.59 0.145% * 0.0275% (0.09 0.02 0.02) = 0.000% HG3 PRO 68 - HN ASP- 62 12.11 +/- 1.12 0.034% * 0.0546% (0.17 0.02 0.02) = 0.000% HB3 GLN 90 - HN ARG+ 54 15.71 +/- 0.84 0.006% * 0.2918% (0.91 0.02 0.02) = 0.000% QB LYS+ 106 - HN ARG+ 54 15.92 +/- 0.29 0.005% * 0.2712% (0.85 0.02 0.02) = 0.000% HG LEU 123 - HN ASP- 62 10.87 +/- 0.97 0.065% * 0.0175% (0.05 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ASP- 62 13.09 +/- 1.00 0.019% * 0.0561% (0.18 0.02 0.02) = 0.000% QB LYS+ 81 - HN ARG+ 54 17.53 +/- 0.70 0.003% * 0.2791% (0.87 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ASP- 62 14.10 +/- 0.37 0.011% * 0.0565% (0.18 0.02 0.02) = 0.000% QB LYS+ 106 - HN ASP- 62 14.46 +/- 0.36 0.009% * 0.0507% (0.16 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ARG+ 54 19.92 +/- 0.37 0.001% * 0.3017% (0.94 0.02 0.02) = 0.000% HB3 PRO 52 - HN ASP- 62 14.31 +/- 1.15 0.012% * 0.0175% (0.05 0.02 0.02) = 0.000% QB LYS+ 33 - HN ASP- 62 17.18 +/- 0.49 0.003% * 0.0561% (0.18 0.02 0.02) = 0.000% QB LYS+ 33 - HN ARG+ 54 24.09 +/- 0.76 0.000% * 0.2997% (0.94 0.02 0.02) = 0.000% HG3 PRO 68 - HN ARG+ 54 24.27 +/- 1.53 0.000% * 0.2918% (0.91 0.02 0.02) = 0.000% HB ILE 103 - HN ARG+ 54 24.54 +/- 0.58 0.000% * 0.2964% (0.93 0.02 0.02) = 0.000% HG LEU 123 - HN ARG+ 54 21.14 +/- 0.90 0.001% * 0.0933% (0.29 0.02 0.02) = 0.000% HB ILE 103 - HN ASP- 62 20.74 +/- 0.41 0.001% * 0.0555% (0.17 0.02 0.02) = 0.000% QB LYS+ 81 - HN ASP- 62 21.99 +/- 0.54 0.001% * 0.0522% (0.16 0.02 0.02) = 0.000% HB3 GLN 30 - HN ARG+ 54 22.37 +/- 0.72 0.001% * 0.0598% (0.19 0.02 0.02) = 0.000% HB3 GLN 30 - HN ASP- 62 17.12 +/- 0.51 0.003% * 0.0112% (0.04 0.02 0.02) = 0.000% HB3 GLN 90 - HN ASP- 62 23.16 +/- 0.42 0.001% * 0.0546% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ASP- 62 22.29 +/- 0.64 0.001% * 0.0193% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ARG+ 54 31.50 +/- 0.56 0.000% * 0.1031% (0.32 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.03 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 2.65 +/- 0.12 97.009% * 72.1179% (0.16 2.79 8.32) = 99.927% kept QB ALA 110 - HN ARG+ 54 5.43 +/- 0.30 1.484% * 2.9948% (0.95 0.02 0.02) = 0.063% QG LYS+ 66 - HN ASP- 62 5.68 +/- 0.75 1.342% * 0.3399% (0.11 0.02 0.02) = 0.007% QB ALA 61 - HN ARG+ 54 9.58 +/- 0.79 0.050% * 2.7645% (0.87 0.02 0.02) = 0.002% HB3 LEU 67 - HN ASP- 62 10.11 +/- 0.85 0.040% * 0.4487% (0.14 0.02 0.02) = 0.000% QB ALA 110 - HN ASP- 62 10.81 +/- 0.37 0.023% * 0.5604% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ARG+ 54 13.56 +/- 0.90 0.006% * 1.4577% (0.46 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ASP- 62 11.28 +/- 1.00 0.020% * 0.2728% (0.09 0.02 0.02) = 0.000% HG12 ILE 19 - HN ASP- 62 13.48 +/- 0.74 0.006% * 0.5554% (0.18 0.02 0.02) = 0.000% QG LYS+ 66 - HN ARG+ 54 16.54 +/- 1.07 0.002% * 1.8164% (0.57 0.02 0.02) = 0.000% HG LEU 80 - HN ARG+ 54 18.27 +/- 0.87 0.001% * 2.9882% (0.94 0.02 0.02) = 0.000% HB2 LEU 80 - HN ARG+ 54 17.73 +/- 1.35 0.001% * 2.0572% (0.65 0.02 0.02) = 0.000% HG LEU 73 - HN ASP- 62 13.01 +/- 0.36 0.007% * 0.2304% (0.07 0.02 0.02) = 0.000% HG12 ILE 19 - HN ARG+ 54 20.76 +/- 1.05 0.000% * 2.9683% (0.94 0.02 0.02) = 0.000% HG LEU 73 - HN ARG+ 54 19.21 +/- 0.66 0.001% * 1.2312% (0.39 0.02 0.02) = 0.000% HB3 LEU 67 - HN ARG+ 54 21.83 +/- 1.50 0.000% * 2.3980% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ASP- 62 16.05 +/- 0.81 0.002% * 0.2948% (0.09 0.02 0.02) = 0.000% HG LEU 80 - HN ASP- 62 19.08 +/- 1.10 0.001% * 0.5591% (0.18 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ARG+ 54 22.79 +/- 1.18 0.000% * 1.5756% (0.50 0.02 0.02) = 0.000% QB LEU 98 - HN ASP- 62 15.98 +/- 0.38 0.002% * 0.1397% (0.04 0.02 0.02) = 0.000% QB LEU 98 - HN ARG+ 54 21.12 +/- 0.31 0.000% * 0.7468% (0.24 0.02 0.02) = 0.000% HB2 LEU 80 - HN ASP- 62 19.39 +/- 1.27 0.001% * 0.3849% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ARG+ 54 29.50 +/- 1.02 0.000% * 0.9243% (0.29 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ASP- 62 23.38 +/- 1.28 0.000% * 0.1730% (0.05 0.02 0.02) = 0.000% Distance limit 4.01 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 = 0.393, support = 3.51, residual support = 13.7: HD2 PRO 52 - HN GLY 51 2.42 +/- 0.34 66.272% * 45.8539% (0.34 3.84 15.82) = 64.522% kept O HA2 GLY 51 - HN GLY 51 2.73 +/- 0.15 33.640% * 49.6693% (0.49 2.92 9.75) = 35.477% kept QB SER 48 - HN GLY 51 7.79 +/- 0.96 0.083% * 0.5347% (0.76 0.02 0.02) = 0.001% HB THR 94 - HN GLY 51 12.38 +/- 0.58 0.003% * 0.4526% (0.65 0.02 0.02) = 0.000% QB SER 85 - HN GLY 51 17.72 +/- 0.80 0.000% * 0.6752% (0.97 0.02 0.02) = 0.000% HA LYS+ 65 - HN GLY 51 23.12 +/- 1.17 0.000% * 0.6458% (0.92 0.02 0.02) = 0.000% HA ALA 88 - HN GLY 51 17.69 +/- 0.57 0.000% * 0.1225% (0.18 0.02 0.02) = 0.000% QB SER 117 - HN GLY 51 18.81 +/- 0.79 0.000% * 0.1745% (0.25 0.02 0.02) = 0.000% HA ALA 120 - HN GLY 51 24.59 +/- 0.71 0.000% * 0.6618% (0.95 0.02 0.02) = 0.000% HA2 GLY 16 - HN GLY 51 26.96 +/- 1.62 0.000% * 0.6752% (0.97 0.02 0.02) = 0.000% HA LYS+ 121 - HN GLY 51 26.05 +/- 0.63 0.000% * 0.3961% (0.57 0.02 0.02) = 0.000% HA GLN 32 - HN GLY 51 30.24 +/- 1.25 0.000% * 0.1385% (0.20 0.02 0.02) = 0.000% Distance limit 3.95 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 = 1.56, residual support = 7.14: O QB CYS 50 - HN CYS 50 2.87 +/- 0.23 99.810% * 96.3557% (0.69 1.56 7.14) = 99.997% kept HB3 ASP- 78 - HN CYS 50 9.63 +/- 1.37 0.129% * 1.5037% (0.84 0.02 0.02) = 0.002% QE LYS+ 74 - HN CYS 50 10.45 +/- 1.39 0.061% * 1.3072% (0.73 0.02 0.02) = 0.001% HB3 HIS 122 - HN CYS 50 24.03 +/- 0.76 0.000% * 0.2778% (0.15 0.02 0.02) = 0.000% HB3 ASN 69 - HN CYS 50 30.00 +/- 1.26 0.000% * 0.5556% (0.31 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.02 A, kept. Peak 949 (0.39, 6.60, 121.96 ppm): 4 chemical-shift based assignments, quality = 0.566, support = 1.89, residual support = 7.2: QB ALA 47 - HN CYS 50 3.60 +/- 1.01 99.915% * 97.5430% (0.57 1.89 7.20) = 99.999% kept QB ALA 64 - HN CYS 50 16.39 +/- 1.16 0.020% * 1.3220% (0.73 0.02 0.02) = 0.000% QG1 VAL 42 - HN CYS 50 15.56 +/- 0.84 0.027% * 0.8162% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN CYS 50 15.16 +/- 1.14 0.038% * 0.3188% (0.18 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.16 A, kept. Peak 950 (3.96, 6.63, 116.57 ppm): 12 chemical-shift based assignments, quality = 0.403, support = 3.91, residual support = 14.4: QB SER 48 - HN TRP 49 3.14 +/- 0.32 64.669% * 64.5232% (0.45 3.93 14.37) = 79.800% kept O HA SER 48 - HN TRP 49 3.52 +/- 0.06 33.932% * 31.1129% (0.22 3.81 14.37) = 20.190% kept HD2 PRO 52 - HN TRP 49 6.69 +/- 0.77 0.940% * 0.4740% (0.65 0.02 1.89) = 0.009% HA2 GLY 51 - HN TRP 49 7.38 +/- 0.54 0.423% * 0.1631% (0.22 0.02 0.02) = 0.001% QB SER 85 - HN TRP 49 14.25 +/- 0.47 0.008% * 0.7071% (0.97 0.02 0.02) = 0.000% HB THR 94 - HN TRP 49 12.16 +/- 0.45 0.021% * 0.2499% (0.34 0.02 0.02) = 0.000% HA ALA 88 - HN TRP 49 14.97 +/- 0.65 0.006% * 0.3012% (0.41 0.02 0.02) = 0.000% HA LYS+ 65 - HN TRP 49 24.06 +/- 0.70 0.000% * 0.7262% (0.99 0.02 0.02) = 0.000% HA2 GLY 16 - HN TRP 49 26.88 +/- 0.86 0.000% * 0.7071% (0.97 0.02 0.02) = 0.000% HA ALA 120 - HN TRP 49 27.19 +/- 0.62 0.000% * 0.5033% (0.69 0.02 0.02) = 0.000% HA GLN 32 - HN TRP 49 27.94 +/- 0.60 0.000% * 0.3285% (0.45 0.02 0.02) = 0.000% HA LYS+ 121 - HN TRP 49 28.33 +/- 0.45 0.000% * 0.2037% (0.28 0.02 0.02) = 0.000% Distance limit 3.74 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 = 4.12, residual support = 77.6: O HB3 TRP 49 - HN TRP 49 3.60 +/- 0.16 99.989% * 99.4956% (0.80 4.12 77.59) = 100.000% kept HB3 PHE 59 - HN TRP 49 16.61 +/- 0.51 0.011% * 0.5044% (0.84 0.02 0.02) = 0.000% Distance limit 3.87 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 = 0.419, support = 2.61, residual support = 9.73: O QB SER 48 - HN SER 48 2.23 +/- 0.10 76.575% * 62.5678% (0.45 2.61 9.73) = 86.838% kept O HA SER 48 - HN SER 48 2.73 +/- 0.04 23.373% * 31.0702% (0.22 2.61 9.73) = 13.162% kept HD2 PRO 52 - HN SER 48 8.60 +/- 0.97 0.032% * 0.6910% (0.65 0.02 0.02) = 0.000% HA2 GLY 51 - HN SER 48 9.53 +/- 0.44 0.013% * 0.2378% (0.22 0.02 0.02) = 0.000% QB SER 85 - HN SER 48 12.95 +/- 0.61 0.002% * 1.0308% (0.97 0.02 0.02) = 0.000% HB THR 94 - HN SER 48 11.87 +/- 0.31 0.003% * 0.3643% (0.34 0.02 0.02) = 0.000% HA ALA 88 - HN SER 48 14.19 +/- 0.49 0.001% * 0.4391% (0.41 0.02 0.02) = 0.000% HA LYS+ 65 - HN SER 48 23.28 +/- 0.69 0.000% * 1.0586% (0.99 0.02 0.02) = 0.000% HA2 GLY 16 - HN SER 48 25.62 +/- 0.77 0.000% * 1.0308% (0.97 0.02 0.02) = 0.000% HA ALA 120 - HN SER 48 27.21 +/- 0.69 0.000% * 0.7337% (0.69 0.02 0.02) = 0.000% HA GLN 32 - HN SER 48 25.94 +/- 0.62 0.000% * 0.4789% (0.45 0.02 0.02) = 0.000% HA LYS+ 121 - HN SER 48 28.29 +/- 0.50 0.000% * 0.2970% (0.28 0.02 0.02) = 0.000% Distance limit 3.02 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 = 6.14: QB ALA 47 - HN SER 48 2.76 +/- 0.12 99.992% * 99.1199% (0.90 4.08 6.14) = 100.000% kept QG1 VAL 42 - HN SER 48 15.32 +/- 0.62 0.004% * 0.4338% (0.80 0.02 0.02) = 0.000% QB ALA 64 - HN SER 48 16.36 +/- 0.50 0.003% * 0.2033% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN SER 48 18.62 +/- 1.42 0.001% * 0.2429% (0.45 0.02 0.02) = 0.000% Distance limit 3.46 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 = 0.825, support = 0.02, residual support = 0.02: HB2 PHE 60 - HN ALA 47 10.58 +/- 0.77 84.437% * 52.2208% (0.84 0.02 0.02) = 85.570% kept HB2 TRP 87 - HN ALA 47 14.26 +/- 0.51 15.563% * 47.7792% (0.76 0.02 0.02) = 14.430% kept Distance limit 4.05 A violated in 20 structures by 6.22 A, eliminated. Peak unassigned. Peak 958 (2.79, 7.01, 120.97 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 1.5, residual support = 7.2: QB CYS 50 - HN ALA 47 2.80 +/- 0.62 98.280% * 96.8729% (0.97 1.50 7.20) = 99.980% kept QE LYS+ 74 - HN ALA 47 7.13 +/- 1.30 1.213% * 1.3119% (0.98 0.02 0.02) = 0.017% HB3 ASP- 78 - HN ALA 47 7.88 +/- 0.69 0.500% * 0.6515% (0.49 0.02 0.75) = 0.003% HB2 PHE 72 - HN ALA 47 15.53 +/- 0.93 0.007% * 0.2980% (0.22 0.02 0.02) = 0.000% HB3 ASN 69 - HN ALA 47 26.36 +/- 0.78 0.000% * 0.8658% (0.65 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.01 A, kept. Peak 959 (0.74, 7.01, 120.97 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 3.2, residual support = 12.7: QG2 THR 46 - HN ALA 47 3.33 +/- 0.47 99.858% * 97.5698% (0.97 3.20 12.66) = 99.999% kept QG2 VAL 18 - HN ALA 47 11.45 +/- 0.96 0.075% * 0.5658% (0.90 0.02 0.02) = 0.000% QG1 VAL 43 - HN ALA 47 12.37 +/- 0.24 0.047% * 0.4334% (0.69 0.02 0.02) = 0.000% QD1 ILE 19 - HN ALA 47 15.43 +/- 0.60 0.012% * 0.5968% (0.95 0.02 0.02) = 0.000% QG1 VAL 41 - HN ALA 47 17.90 +/- 0.28 0.005% * 0.3071% (0.49 0.02 0.02) = 0.000% QD2 LEU 104 - HN ALA 47 20.45 +/- 0.28 0.002% * 0.5270% (0.84 0.02 0.02) = 0.000% Distance limit 3.89 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 = 10.8: O QB ALA 47 - HN ALA 47 2.51 +/- 0.06 99.986% * 98.0230% (0.57 2.36 10.77) = 100.000% kept QG1 VAL 42 - HN ALA 47 12.35 +/- 0.52 0.007% * 0.6567% (0.45 0.02 0.02) = 0.000% QB ALA 64 - HN ALA 47 13.73 +/- 0.70 0.004% * 1.0637% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN ALA 47 14.58 +/- 1.43 0.003% * 0.2565% (0.18 0.02 0.02) = 0.000% Distance limit 3.65 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 3.21 +/- 0.25 99.858% * 96.2186% (0.25 3.25 34.52) = 99.999% kept HB2 HIS 22 - HN THR 46 10.18 +/- 1.04 0.131% * 0.8102% (0.34 0.02 0.02) = 0.001% HA LYS+ 112 - HN THR 46 15.47 +/- 0.58 0.009% * 1.8151% (0.76 0.02 0.02) = 0.000% HB2 HIS 122 - HN THR 46 19.22 +/- 0.77 0.002% * 1.1561% (0.49 0.02 0.02) = 0.000% Distance limit 4.06 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 = 0.607, support = 3.6, residual support = 12.0: QG2 THR 77 - HN THR 46 2.61 +/- 0.27 98.931% * 95.6483% (0.61 3.60 12.03) = 99.997% kept HB3 ASP- 44 - HN THR 46 6.04 +/- 0.57 0.796% * 0.1952% (0.22 0.02 0.02) = 0.002% HB3 LEU 80 - HN THR 46 7.62 +/- 1.16 0.245% * 0.3605% (0.41 0.02 0.02) = 0.001% QB ALA 88 - HN THR 46 11.41 +/- 0.36 0.016% * 0.8294% (0.95 0.02 0.02) = 0.000% HB2 LEU 63 - HN THR 46 13.45 +/- 0.51 0.007% * 0.2706% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN THR 46 15.87 +/- 0.53 0.002% * 0.5672% (0.65 0.02 0.02) = 0.000% HB2 LEU 31 - HN THR 46 15.83 +/- 0.75 0.003% * 0.4964% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN THR 46 22.19 +/- 0.56 0.000% * 0.7863% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN THR 46 25.33 +/- 0.31 0.000% * 0.8461% (0.97 0.02 0.02) = 0.000% Distance limit 3.66 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 9.99 +/- 1.06 74.843% * 32.0586% (0.99 0.02 0.02) = 80.301% kept QD1 ILE 119 - HN THR 46 12.71 +/- 0.55 18.554% * 25.8997% (0.80 0.02 0.02) = 16.083% kept HB2 LEU 104 - HN THR 46 18.62 +/- 0.45 1.908% * 32.0586% (0.99 0.02 0.02) = 2.047% kept HG3 LYS+ 112 - HN THR 46 16.23 +/- 1.00 4.695% * 9.9831% (0.31 0.02 0.02) = 1.569% kept Distance limit 4.47 A violated in 20 structures by 5.01 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 2.42 +/- 0.27 99.855% * 97.4000% (0.97 3.39 34.52) = 99.999% kept QG1 VAL 43 - HN THR 46 9.01 +/- 0.32 0.048% * 0.5640% (0.95 0.02 0.02) = 0.000% QG2 VAL 18 - HN THR 46 9.69 +/- 0.79 0.035% * 0.5948% (1.00 0.02 0.02) = 0.000% QD2 LEU 73 - HN THR 46 9.39 +/- 1.15 0.048% * 0.0920% (0.15 0.02 0.02) = 0.000% QD1 ILE 19 - HN THR 46 12.50 +/- 0.52 0.007% * 0.4095% (0.69 0.02 0.02) = 0.000% QG1 VAL 41 - HN THR 46 14.58 +/- 0.32 0.002% * 0.4774% (0.80 0.02 0.02) = 0.000% HG LEU 31 - HN THR 46 13.80 +/- 0.90 0.004% * 0.1487% (0.25 0.02 0.02) = 0.000% QD2 LEU 104 - HN THR 46 17.84 +/- 0.29 0.001% * 0.3137% (0.53 0.02 0.02) = 0.000% Distance limit 3.07 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 = 1.95: QG1 VAL 75 - HN THR 46 3.79 +/- 0.31 99.836% * 99.0129% (0.92 1.66 1.95) = 99.998% kept QD1 LEU 115 - HN THR 46 11.62 +/- 1.07 0.164% * 0.9871% (0.76 0.02 0.02) = 0.002% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 966 (3.96, 8.74, 125.75 ppm): 12 chemical-shift based assignments, quality = 0.647, support = 3.3, residual support = 27.1: HB THR 94 - HN PHE 45 4.23 +/- 0.09 98.905% * 94.1909% (0.65 3.30 27.09) = 99.995% kept QB SER 48 - HN PHE 45 11.82 +/- 0.20 0.209% * 0.6747% (0.76 0.02 0.02) = 0.002% HD2 PRO 52 - HN PHE 45 10.92 +/- 0.94 0.380% * 0.3012% (0.34 0.02 0.02) = 0.001% QB SER 85 - HN PHE 45 12.90 +/- 0.19 0.124% * 0.8520% (0.97 0.02 0.02) = 0.001% HA2 GLY 51 - HN PHE 45 13.81 +/- 0.48 0.085% * 0.4297% (0.49 0.02 0.02) = 0.000% HA LYS+ 65 - HN PHE 45 16.58 +/- 0.44 0.028% * 0.8150% (0.92 0.02 0.02) = 0.000% HA ALA 88 - HN PHE 45 12.67 +/- 0.39 0.142% * 0.1546% (0.18 0.02 0.02) = 0.000% HA ALA 120 - HN PHE 45 17.72 +/- 0.58 0.019% * 0.8352% (0.95 0.02 0.02) = 0.000% QB SER 117 - HN PHE 45 14.39 +/- 0.53 0.065% * 0.2201% (0.25 0.02 0.02) = 0.000% HA2 GLY 16 - HN PHE 45 19.29 +/- 0.67 0.011% * 0.8520% (0.97 0.02 0.02) = 0.000% HA LYS+ 121 - HN PHE 45 18.04 +/- 0.50 0.017% * 0.4998% (0.57 0.02 0.02) = 0.000% HA GLN 32 - HN PHE 45 18.31 +/- 0.73 0.016% * 0.1747% (0.20 0.02 0.02) = 0.000% Distance limit 4.46 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 = 77.2: O HB2 PHE 45 - HN PHE 45 2.39 +/- 0.07 99.968% * 99.2218% (0.99 3.68 77.18) = 100.000% kept HB2 CYS 21 - HN PHE 45 9.50 +/- 0.69 0.028% * 0.2442% (0.45 0.02 0.02) = 0.000% QE LYS+ 111 - HN PHE 45 13.37 +/- 0.38 0.003% * 0.5339% (0.98 0.02 0.02) = 0.000% Distance limit 3.33 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 = 4.0, residual support = 77.2: O HB3 PHE 45 - HN PHE 45 3.60 +/- 0.05 98.879% * 98.0713% (0.87 4.00 77.18) = 99.997% kept HB VAL 107 - HN PHE 45 7.88 +/- 0.40 0.937% * 0.2532% (0.45 0.02 0.02) = 0.002% QE LYS+ 112 - HN PHE 45 11.75 +/- 0.70 0.087% * 0.4899% (0.87 0.02 0.02) = 0.000% HB3 ASP- 86 - HN PHE 45 12.52 +/- 0.28 0.056% * 0.4522% (0.80 0.02 0.02) = 0.000% HB3 ASP- 62 - HN PHE 45 13.53 +/- 0.43 0.035% * 0.2120% (0.38 0.02 0.02) = 0.000% HG2 GLU- 29 - HN PHE 45 18.80 +/- 0.73 0.005% * 0.5214% (0.92 0.02 0.02) = 0.000% Distance limit 3.77 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 = 0.475, support = 3.47, residual support = 13.1: HB3 ASP- 44 - HN PHE 45 3.60 +/- 0.32 79.037% * 64.8167% (0.49 3.53 13.41) = 93.543% kept QG2 THR 77 - HN PHE 45 5.02 +/- 0.19 11.693% * 30.1288% (0.31 2.59 8.67) = 6.433% kept HB3 PRO 93 - HN PHE 45 5.47 +/- 0.52 7.869% * 0.1165% (0.15 0.02 0.02) = 0.017% HB3 LEU 80 - HN PHE 45 9.77 +/- 1.31 0.284% * 0.5484% (0.73 0.02 0.02) = 0.003% QB ALA 84 - HN PHE 45 8.08 +/- 0.24 0.682% * 0.1323% (0.18 0.02 1.18) = 0.002% HB2 LEU 63 - HN PHE 45 10.37 +/- 0.40 0.149% * 0.4581% (0.61 0.02 0.02) = 0.001% QB ALA 88 - HN PHE 45 11.13 +/- 0.40 0.096% * 0.5188% (0.69 0.02 0.02) = 0.001% HG2 LYS+ 111 - HN PHE 45 13.07 +/- 0.52 0.037% * 0.6971% (0.92 0.02 0.02) = 0.000% HG LEU 98 - HN PHE 45 10.80 +/- 0.55 0.122% * 0.1883% (0.25 0.02 0.02) = 0.000% HB2 LEU 31 - HN PHE 45 14.40 +/- 0.77 0.021% * 0.6551% (0.87 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN PHE 45 18.40 +/- 0.49 0.005% * 0.7535% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN PHE 45 22.49 +/- 0.28 0.001% * 0.7288% (0.97 0.02 0.02) = 0.000% QB ALA 124 - HN PHE 45 19.21 +/- 0.73 0.004% * 0.2576% (0.34 0.02 0.02) = 0.000% Distance limit 4.04 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 = 0.848, support = 0.02, residual support = 4.51: QD1 ILE 89 - HN PHE 45 5.45 +/- 0.72 74.931% * 30.6068% (0.80 0.02 4.29) = 71.313% kept QG2 VAL 83 - HN PHE 45 6.82 +/- 0.16 22.055% * 37.4664% (0.98 0.02 5.64) = 25.695% kept QD2 LEU 31 - HN PHE 45 9.58 +/- 0.62 3.014% * 31.9268% (0.84 0.02 0.02) = 2.992% kept Distance limit 4.18 A violated in 13 structures by 0.97 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 3.08 +/- 0.19 99.923% * 98.4421% (1.00 4.10 12.49) = 100.000% kept HB VAL 107 - HN THR 46 12.11 +/- 0.43 0.031% * 0.3852% (0.80 0.02 0.02) = 0.000% QE LYS+ 112 - HN THR 46 13.79 +/- 0.81 0.014% * 0.4800% (1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HN THR 46 12.75 +/- 0.46 0.022% * 0.2157% (0.45 0.02 0.02) = 0.000% HG2 GLU- 29 - HN THR 46 18.65 +/- 0.76 0.002% * 0.2918% (0.61 0.02 0.02) = 0.000% HB3 ASP- 62 - HN THR 46 15.78 +/- 0.52 0.006% * 0.0651% (0.14 0.02 0.02) = 0.000% QG GLN 32 - HN THR 46 18.64 +/- 1.24 0.002% * 0.1200% (0.25 0.02 0.02) = 0.000% Distance limit 4.08 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 = 8.19: HN CYS 50 - HN CYS 53 5.01 +/- 0.21 99.957% * 77.1198% (0.87 1.00 0.75 8.19) = 99.987% kept T HN VAL 83 - HN CYS 53 18.29 +/- 0.76 0.043% * 22.8802% (0.97 10.00 0.02 0.02) = 0.013% Distance limit 4.59 A violated in 5 structures by 0.43 A, kept. Peak 974 (4.53, 8.09, 110.83 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 7.15, residual support = 50.8: O HA PRO 52 - HN CYS 53 3.46 +/- 0.02 99.821% * 99.5419% (0.61 7.15 50.76) = 99.999% kept HA LYS+ 111 - HN CYS 53 10.02 +/- 0.54 0.179% * 0.4581% (1.00 0.02 0.02) = 0.001% Distance limit 4.41 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 = 4.78, residual support = 43.0: O HA CYS 53 - HN CYS 53 2.72 +/- 0.02 99.996% * 98.7719% (0.90 4.78 43.01) = 100.000% kept HA GLU- 114 - HN CYS 53 15.64 +/- 0.39 0.003% * 0.1894% (0.41 0.02 0.02) = 0.000% HA ILE 19 - HN CYS 53 18.78 +/- 1.09 0.001% * 0.2980% (0.65 0.02 0.02) = 0.000% HA THR 26 - HN CYS 53 23.78 +/- 0.81 0.000% * 0.3521% (0.76 0.02 0.02) = 0.000% HA GLU- 25 - HN CYS 53 24.97 +/- 0.77 0.000% * 0.1894% (0.41 0.02 0.02) = 0.000% HA1 GLY 101 - HN CYS 53 26.26 +/- 1.71 0.000% * 0.1281% (0.28 0.02 0.02) = 0.000% HA ALA 34 - HN CYS 53 26.15 +/- 0.92 0.000% * 0.0711% (0.15 0.02 0.02) = 0.000% Distance limit 3.67 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 = 50.1: HD2 PRO 52 - HN CYS 53 2.27 +/- 0.01 98.072% * 57.7327% (0.34 7.20 50.76) = 98.705% kept HA2 GLY 51 - HN CYS 53 4.41 +/- 0.18 1.891% * 39.2580% (0.49 3.43 0.02) = 1.294% kept QB SER 48 - HN CYS 53 9.25 +/- 0.39 0.022% * 0.3594% (0.76 0.02 0.02) = 0.000% HB THR 94 - HN CYS 53 10.16 +/- 0.54 0.013% * 0.3042% (0.65 0.02 0.02) = 0.000% QB SER 85 - HN CYS 53 17.64 +/- 0.80 0.000% * 0.4539% (0.97 0.02 0.02) = 0.000% QB SER 117 - HN CYS 53 15.92 +/- 0.48 0.001% * 0.1173% (0.25 0.02 0.02) = 0.000% HA LYS+ 65 - HN CYS 53 19.95 +/- 1.00 0.000% * 0.4341% (0.92 0.02 0.02) = 0.000% HA ALA 120 - HN CYS 53 20.99 +/- 0.65 0.000% * 0.4449% (0.95 0.02 0.02) = 0.000% HA ALA 88 - HN CYS 53 17.36 +/- 0.54 0.000% * 0.0824% (0.18 0.02 0.02) = 0.000% HA2 GLY 16 - HN CYS 53 24.04 +/- 1.43 0.000% * 0.4539% (0.97 0.02 0.02) = 0.000% HA LYS+ 121 - HN CYS 53 22.54 +/- 0.56 0.000% * 0.2663% (0.57 0.02 0.02) = 0.000% HA GLN 32 - HN CYS 53 27.83 +/- 1.11 0.000% * 0.0931% (0.20 0.02 0.02) = 0.000% Distance limit 3.66 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 = 0.934, support = 5.04, residual support = 43.9: O HB2 CYS 53 - HN CYS 53 2.63 +/- 0.45 85.048% * 58.0112% (0.98 4.91 43.01) = 88.937% kept HD3 PRO 52 - HN CYS 53 3.66 +/- 0.00 14.818% * 41.4140% (0.57 6.07 50.76) = 11.063% kept HD2 PRO 58 - HN CYS 53 8.18 +/- 0.75 0.133% * 0.1559% (0.65 0.02 0.02) = 0.000% HA VAL 83 - HN CYS 53 18.96 +/- 0.74 0.001% * 0.1364% (0.57 0.02 0.02) = 0.000% HA GLN 30 - HN CYS 53 24.30 +/- 1.21 0.000% * 0.1559% (0.65 0.02 0.02) = 0.000% HA GLU- 100 - HN CYS 53 27.95 +/- 0.68 0.000% * 0.1268% (0.53 0.02 0.02) = 0.000% Distance limit 3.34 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 = 0.957, support = 5.44, residual support = 41.4: O HB3 CYS 53 - HN CYS 53 2.76 +/- 0.56 83.268% * 67.1750% (0.97 5.61 43.01) = 96.344% kept HD3 PRO 93 - HN CYS 53 4.11 +/- 0.58 13.493% * 11.8506% (1.00 0.96 0.02) = 2.754% kept QB PHE 55 - HN CYS 53 5.58 +/- 0.66 2.570% * 20.3102% (0.97 1.70 0.02) = 0.899% HD2 ARG+ 54 - HN CYS 53 7.30 +/- 0.59 0.603% * 0.2289% (0.92 0.02 29.13) = 0.002% HB2 PHE 59 - HN CYS 53 10.00 +/- 1.12 0.067% * 0.1895% (0.76 0.02 0.02) = 0.000% HD3 PRO 68 - HN CYS 53 22.95 +/- 1.23 0.000% * 0.2458% (0.99 0.02 0.02) = 0.000% Distance limit 3.68 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 = 8.19: QB CYS 50 - HN CYS 53 3.00 +/- 0.91 99.393% * 98.0457% (0.69 2.96 8.19) = 99.996% kept QE LYS+ 74 - HN CYS 53 9.13 +/- 0.98 0.514% * 0.7010% (0.73 0.02 0.02) = 0.004% HB3 ASP- 78 - HN CYS 53 13.08 +/- 1.05 0.090% * 0.8064% (0.84 0.02 0.02) = 0.001% HB3 HIS 122 - HN CYS 53 20.14 +/- 0.76 0.003% * 0.1490% (0.15 0.02 0.02) = 0.000% HB3 ASN 69 - HN CYS 53 27.07 +/- 0.94 0.001% * 0.2980% (0.31 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.03 A, kept. Peak 980 (2.30, 8.09, 110.83 ppm): 11 chemical-shift based assignments, quality = 0.249, support = 7.2, residual support = 50.8: HG2 PRO 52 - HN CYS 53 3.25 +/- 0.44 98.918% * 94.9768% (0.25 7.20 50.76) = 99.992% kept HG2 MET 92 - HN CYS 53 7.91 +/- 1.14 0.868% * 0.8088% (0.76 0.02 0.02) = 0.007% QG GLU- 114 - HN CYS 53 11.89 +/- 0.88 0.048% * 0.7270% (0.69 0.02 0.02) = 0.000% HB2 ASP- 44 - HN CYS 53 11.68 +/- 0.84 0.091% * 0.2639% (0.25 0.02 0.02) = 0.000% HB2 GLU- 79 - HN CYS 53 14.90 +/- 0.78 0.018% * 0.6419% (0.61 0.02 0.02) = 0.000% QG GLN 90 - HN CYS 53 12.67 +/- 1.19 0.045% * 0.1432% (0.14 0.02 0.02) = 0.000% HB3 PHE 72 - HN CYS 53 17.02 +/- 1.28 0.009% * 0.1854% (0.18 0.02 0.02) = 0.000% QG GLU- 15 - HN CYS 53 23.16 +/- 1.35 0.001% * 0.3610% (0.34 0.02 0.02) = 0.000% QG GLU- 14 - HN CYS 53 23.20 +/- 1.97 0.001% * 0.2356% (0.22 0.02 0.02) = 0.000% QB MET 11 - HN CYS 53 29.81 +/- 3.07 0.000% * 0.8475% (0.80 0.02 0.02) = 0.000% HG3 GLU- 36 - HN CYS 53 31.90 +/- 0.97 0.000% * 0.8088% (0.76 0.02 0.02) = 0.000% Distance limit 4.70 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 = 0.963, support = 7.07, residual support = 49.9: HG3 PRO 52 - HN CYS 53 3.95 +/- 0.53 59.938% * 88.8057% (0.98 7.20 50.76) = 97.539% kept HB2 PRO 93 - HN CYS 53 4.51 +/- 0.76 31.616% * 2.1381% (0.41 0.41 0.02) = 1.239% kept HB2 ARG+ 54 - HN CYS 53 5.83 +/- 0.51 8.122% * 8.2025% (0.18 3.72 29.13) = 1.221% kept HG2 PRO 58 - HN CYS 53 10.07 +/- 0.75 0.258% * 0.2468% (0.98 0.02 0.02) = 0.001% HB VAL 108 - HN CYS 53 12.54 +/- 0.73 0.065% * 0.0341% (0.14 0.02 0.02) = 0.000% HB2 GLU- 14 - HN CYS 53 26.46 +/- 2.44 0.001% * 0.2512% (1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HN CYS 53 25.11 +/- 1.10 0.001% * 0.0700% (0.28 0.02 0.02) = 0.000% HG2 MET 11 - HN CYS 53 33.16 +/- 3.47 0.000% * 0.2517% (1.00 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 982 (1.85, 8.09, 110.83 ppm): 13 chemical-shift based assignments, quality = 0.67, support = 7.02, residual support = 48.7: O HB3 PRO 52 - HN CYS 53 3.67 +/- 0.34 75.168% * 56.1396% (0.65 7.33 50.76) = 90.611% kept HG2 ARG+ 54 - HN CYS 53 5.40 +/- 0.54 10.334% * 42.2442% (0.90 3.98 29.13) = 9.374% kept HB ILE 56 - HN CYS 53 5.13 +/- 1.08 14.406% * 0.0468% (0.20 0.02 0.02) = 0.014% HB3 GLN 90 - HN CYS 53 13.23 +/- 0.82 0.042% * 0.1625% (0.69 0.02 0.02) = 0.000% QB LYS+ 106 - HN CYS 53 14.41 +/- 0.41 0.022% * 0.1340% (0.57 0.02 0.02) = 0.000% QB LYS+ 81 - HN CYS 53 15.81 +/- 0.75 0.015% * 0.1435% (0.61 0.02 0.02) = 0.000% HB3 ASP- 105 - HN CYS 53 18.99 +/- 0.50 0.004% * 0.2053% (0.87 0.02 0.02) = 0.000% HB ILE 103 - HN CYS 53 22.90 +/- 0.78 0.001% * 0.2184% (0.92 0.02 0.02) = 0.000% HG LEU 123 - HN CYS 53 21.59 +/- 0.81 0.002% * 0.1531% (0.65 0.02 0.02) = 0.000% QB LYS+ 33 - HN CYS 53 23.63 +/- 1.03 0.001% * 0.1808% (0.76 0.02 0.02) = 0.000% HG3 PRO 68 - HN CYS 53 24.80 +/- 1.76 0.001% * 0.2239% (0.95 0.02 0.02) = 0.000% HG12 ILE 103 - HN CYS 53 21.79 +/- 0.87 0.002% * 0.0888% (0.38 0.02 0.02) = 0.000% HB VAL 41 - HN CYS 53 21.62 +/- 0.79 0.002% * 0.0590% (0.25 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 983 (8.05, 7.85, 118.81 ppm): 8 chemical-shift based assignments, quality = 0.777, support = 5.84, residual support = 44.2: T HN GLN 32 - HN LEU 31 2.74 +/- 0.12 97.188% * 99.2679% (0.78 10.00 5.84 44.18) = 99.999% kept HN ALA 34 - HN LEU 31 5.00 +/- 0.14 2.771% * 0.0183% (0.14 1.00 0.02 5.13) = 0.001% HN THR 94 - HN PHE 55 10.46 +/- 0.64 0.035% * 0.0145% (0.11 1.00 0.02 0.02) = 0.000% HN SER 85 - HN LEU 31 15.82 +/- 0.46 0.003% * 0.1186% (0.93 1.00 0.02 0.02) = 0.000% HN THR 94 - HN LEU 31 16.38 +/- 0.57 0.002% * 0.0296% (0.23 1.00 0.02 0.02) = 0.000% T HN GLN 32 - HN PHE 55 27.22 +/- 0.63 0.000% * 0.4843% (0.38 10.00 0.02 0.02) = 0.000% HN SER 85 - HN PHE 55 21.51 +/- 0.83 0.000% * 0.0578% (0.45 1.00 0.02 0.02) = 0.000% HN ALA 34 - HN PHE 55 26.16 +/- 0.53 0.000% * 0.0089% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.10 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 = 0.522, support = 6.9, residual support = 50.7: T HN GLN 30 - HN LEU 31 2.46 +/- 0.08 96.276% * 79.1568% (0.53 10.00 6.96 51.17) = 99.024% kept HN GLU- 29 - HN LEU 31 4.24 +/- 0.20 3.717% * 20.1978% (0.91 1.00 2.95 0.02) = 0.976% HN ASP- 86 - HN LEU 31 14.53 +/- 0.48 0.002% * 0.0904% (0.60 1.00 0.02 0.02) = 0.000% HN VAL 18 - HN LEU 31 14.54 +/- 0.55 0.002% * 0.0389% (0.26 1.00 0.02 0.02) = 0.000% T HN GLN 30 - HN PHE 55 24.87 +/- 0.59 0.000% * 0.3861% (0.26 10.00 0.02 0.02) = 0.000% HN VAL 18 - HN PHE 55 16.83 +/- 1.00 0.001% * 0.0190% (0.13 1.00 0.02 0.02) = 0.000% HN ASP- 86 - HN PHE 55 22.34 +/- 0.70 0.000% * 0.0441% (0.29 1.00 0.02 0.02) = 0.000% HN GLU- 29 - HN PHE 55 26.34 +/- 0.61 0.000% * 0.0669% (0.44 1.00 0.02 0.02) = 0.000% Distance limit 3.22 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 = 2.98, residual support = 19.2: O HA PHE 55 - HN PHE 55 2.88 +/- 0.05 91.022% * 94.2050% (0.48 2.98 19.23) = 99.977% kept HA TRP 27 - HN LEU 31 4.40 +/- 0.41 8.435% * 0.1760% (0.13 0.02 12.66) = 0.017% HA ALA 110 - HN PHE 55 6.93 +/- 0.47 0.518% * 0.9361% (0.71 0.02 0.51) = 0.006% HA VAL 107 - HN PHE 55 13.45 +/- 0.34 0.009% * 0.5910% (0.45 0.02 0.02) = 0.000% HA ALA 91 - HN PHE 55 13.47 +/- 0.91 0.010% * 0.4291% (0.33 0.02 0.02) = 0.000% HA GLN 90 - HN PHE 55 16.76 +/- 0.81 0.002% * 0.8358% (0.64 0.02 0.02) = 0.000% HA GLN 90 - HN LEU 31 19.54 +/- 0.64 0.001% * 0.6331% (0.48 0.02 0.02) = 0.000% HA VAL 107 - HN LEU 31 19.71 +/- 0.63 0.001% * 0.4476% (0.34 0.02 0.02) = 0.000% HA ALA 110 - HN LEU 31 21.69 +/- 0.55 0.001% * 0.7091% (0.54 0.02 0.02) = 0.000% HA ALA 91 - HN LEU 31 20.85 +/- 1.28 0.001% * 0.3251% (0.25 0.02 0.02) = 0.000% HA TRP 27 - HN PHE 55 21.82 +/- 0.59 0.000% * 0.2324% (0.18 0.02 0.02) = 0.000% HA PHE 55 - HN LEU 31 25.22 +/- 0.85 0.000% * 0.4796% (0.37 0.02 0.02) = 0.000% Distance limit 3.29 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 = 19.2: O QB PHE 55 - HN PHE 55 2.15 +/- 0.16 99.000% * 94.2597% (0.79 2.94 19.23) = 99.994% kept HD2 ARG+ 54 - HN PHE 55 5.27 +/- 0.35 0.603% * 0.5609% (0.69 0.02 2.44) = 0.004% HB3 CYS 53 - HN PHE 55 5.70 +/- 0.29 0.302% * 0.5970% (0.73 0.02 0.02) = 0.002% HD3 PRO 93 - HN PHE 55 7.65 +/- 0.54 0.055% * 0.6452% (0.79 0.02 0.02) = 0.000% HB2 PHE 59 - HN PHE 55 8.33 +/- 0.85 0.039% * 0.5401% (0.66 0.02 0.02) = 0.000% HD3 PRO 68 - HN LEU 31 18.05 +/- 0.84 0.000% * 0.4898% (0.60 0.02 0.02) = 0.000% HB2 PHE 59 - HN LEU 31 19.03 +/- 0.94 0.000% * 0.4092% (0.50 0.02 0.02) = 0.000% HD3 PRO 68 - HN PHE 55 21.08 +/- 1.08 0.000% * 0.6467% (0.79 0.02 0.02) = 0.000% HB3 CYS 53 - HN LEU 31 20.79 +/- 1.10 0.000% * 0.4522% (0.56 0.02 0.02) = 0.000% HD3 PRO 93 - HN LEU 31 21.51 +/- 0.52 0.000% * 0.4888% (0.60 0.02 0.02) = 0.000% QB PHE 55 - HN LEU 31 22.97 +/- 0.59 0.000% * 0.4855% (0.60 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN LEU 31 26.76 +/- 1.61 0.000% * 0.4249% (0.52 0.02 0.02) = 0.000% Distance limit 2.88 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 = 0.46, support = 3.54, residual support = 15.6: HA ASN 28 - HN LEU 31 3.15 +/- 0.22 66.995% * 66.2768% (0.50 3.62 18.23) = 83.272% kept O HA ARG+ 54 - HN PHE 55 3.58 +/- 0.04 31.414% * 28.3781% (0.25 3.18 2.44) = 16.719% kept HA THR 26 - HN LEU 31 6.25 +/- 0.26 1.149% * 0.2837% (0.39 0.02 0.02) = 0.006% HA ALA 34 - HN LEU 31 7.62 +/- 0.19 0.338% * 0.4232% (0.58 0.02 5.13) = 0.003% HA1 GLY 101 - HN LEU 31 10.82 +/- 2.05 0.065% * 0.4375% (0.60 0.02 0.02) = 0.001% HA LEU 115 - HN PHE 55 11.52 +/- 0.60 0.029% * 0.5021% (0.69 0.02 0.02) = 0.000% HA GLU- 114 - HN PHE 55 14.27 +/- 0.32 0.008% * 0.5476% (0.75 0.02 0.02) = 0.000% HA LEU 115 - HN LEU 31 20.45 +/- 0.64 0.001% * 0.3803% (0.52 0.02 0.02) = 0.000% HA GLU- 114 - HN LEU 31 24.29 +/- 0.76 0.000% * 0.4148% (0.57 0.02 0.02) = 0.000% HA ASN 28 - HN PHE 55 25.36 +/- 0.71 0.000% * 0.4835% (0.66 0.02 0.02) = 0.000% HA ALA 34 - HN PHE 55 26.49 +/- 0.52 0.000% * 0.5586% (0.77 0.02 0.02) = 0.000% HA1 GLY 101 - HN PHE 55 27.23 +/- 1.54 0.000% * 0.5776% (0.79 0.02 0.02) = 0.000% HA THR 26 - HN PHE 55 25.65 +/- 0.55 0.000% * 0.3745% (0.51 0.02 0.02) = 0.000% HA ARG+ 54 - HN LEU 31 23.73 +/- 0.79 0.000% * 0.1353% (0.19 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 31 23.03 +/- 1.36 0.000% * 0.0976% (0.13 0.02 0.02) = 0.000% HA ALA 124 - HN PHE 55 25.19 +/- 0.95 0.000% * 0.1289% (0.18 0.02 0.02) = 0.000% Distance limit 3.69 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 = 7.13, residual support = 232.5: O HA LEU 31 - HN LEU 31 2.76 +/- 0.04 100.000% * 99.8633% (0.60 7.13 232.50) = 100.000% kept HA LEU 31 - HN PHE 55 24.44 +/- 0.65 0.000% * 0.1367% (0.29 0.02 0.02) = 0.000% Distance limit 3.37 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 = 0.464, support = 5.37, residual support = 36.0: HB2 GLN 30 - HN LEU 31 3.56 +/- 0.27 40.989% * 34.7698% (0.48 6.21 51.17) = 58.140% kept HB2 ARG+ 54 - HN PHE 55 3.42 +/- 0.26 52.146% * 14.6709% (0.39 3.26 2.44) = 31.210% kept HG3 GLN 30 - HN LEU 31 4.97 +/- 0.23 5.384% * 48.4818% (0.60 6.99 51.17) = 10.648% kept HB2 PRO 93 - HN PHE 55 6.86 +/- 0.77 1.213% * 0.0411% (0.18 0.02 0.02) = 0.002% HB3 GLU- 25 - HN LEU 31 9.27 +/- 0.49 0.139% * 0.0432% (0.19 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN PHE 55 11.25 +/- 0.39 0.044% * 0.1045% (0.45 0.02 0.02) = 0.000% HB3 GLU- 100 - HN LEU 31 13.15 +/- 0.62 0.017% * 0.1213% (0.52 0.02 0.02) = 0.000% QB GLU- 15 - HN LEU 31 12.89 +/- 1.70 0.030% * 0.0681% (0.29 0.02 0.02) = 0.000% HB ILE 119 - HN PHE 55 14.26 +/- 0.78 0.010% * 0.1478% (0.64 0.02 0.02) = 0.000% HB VAL 108 - HN PHE 55 14.08 +/- 0.70 0.011% * 0.1045% (0.45 0.02 0.02) = 0.000% HB2 GLN 17 - HN LEU 31 15.63 +/- 0.56 0.006% * 0.0681% (0.29 0.02 0.02) = 0.000% HB3 PRO 68 - HN LEU 31 18.14 +/- 1.15 0.002% * 0.1213% (0.52 0.02 0.02) = 0.000% HB2 GLN 17 - HN PHE 55 18.41 +/- 1.27 0.002% * 0.0899% (0.39 0.02 0.02) = 0.000% HB VAL 108 - HN LEU 31 19.38 +/- 1.29 0.002% * 0.0792% (0.34 0.02 0.02) = 0.000% HB ILE 119 - HN LEU 31 21.58 +/- 0.66 0.001% * 0.1120% (0.48 0.02 0.02) = 0.000% HG3 GLN 30 - HN PHE 55 23.80 +/- 1.22 0.000% * 0.1830% (0.79 0.02 0.02) = 0.000% HB3 PRO 68 - HN PHE 55 23.16 +/- 0.97 0.001% * 0.1602% (0.69 0.02 0.02) = 0.000% HB2 GLN 30 - HN PHE 55 22.94 +/- 0.73 0.001% * 0.1478% (0.64 0.02 0.02) = 0.000% QB GLU- 15 - HN PHE 55 22.68 +/- 0.89 0.001% * 0.0899% (0.39 0.02 0.02) = 0.000% HB2 PRO 93 - HN LEU 31 19.09 +/- 0.75 0.002% * 0.0311% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN LEU 31 25.36 +/- 0.85 0.000% * 0.0792% (0.34 0.02 0.02) = 0.000% HB3 GLU- 100 - HN PHE 55 30.13 +/- 0.57 0.000% * 0.1602% (0.69 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN LEU 31 26.15 +/- 0.78 0.000% * 0.0681% (0.29 0.02 0.02) = 0.000% HB3 GLU- 25 - HN PHE 55 27.97 +/- 0.75 0.000% * 0.0570% (0.25 0.02 0.02) = 0.000% Distance limit 3.28 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 = 7.13, residual support = 232.5: O HB2 LEU 31 - HN LEU 31 2.41 +/- 0.14 99.706% * 95.9986% (0.78 7.13 232.50) = 100.000% kept HB3 PRO 93 - HN PHE 55 6.89 +/- 0.55 0.217% * 0.1143% (0.33 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 31 9.97 +/- 0.85 0.026% * 0.2798% (0.81 0.02 0.02) = 0.000% HB3 LEU 80 - HN LEU 31 11.65 +/- 0.51 0.009% * 0.3052% (0.88 0.02 0.02) = 0.000% HB3 ASP- 44 - HN LEU 31 13.20 +/- 0.64 0.004% * 0.3219% (0.93 0.02 0.02) = 0.000% HB3 ASP- 44 - HN PHE 55 11.55 +/- 0.62 0.009% * 0.1570% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN PHE 55 11.76 +/- 0.62 0.008% * 0.1203% (0.35 0.02 0.02) = 0.000% QB ALA 84 - HN LEU 31 13.46 +/- 0.42 0.004% * 0.2465% (0.71 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN LEU 31 12.51 +/- 0.38 0.005% * 0.1211% (0.35 0.02 0.02) = 0.000% HB2 LEU 63 - HN PHE 55 13.62 +/- 0.66 0.003% * 0.1560% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN LEU 31 14.06 +/- 0.61 0.003% * 0.1570% (0.45 0.02 0.02) = 0.000% HB2 LEU 63 - HN LEU 31 15.86 +/- 0.81 0.001% * 0.3197% (0.92 0.02 0.02) = 0.000% QB ALA 84 - HN PHE 55 15.26 +/- 0.68 0.002% * 0.1203% (0.35 0.02 0.02) = 0.000% QB ALA 124 - HN LEU 31 19.92 +/- 1.26 0.000% * 0.3052% (0.88 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 31 19.20 +/- 0.79 0.000% * 0.2343% (0.68 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 31 16.64 +/- 0.85 0.001% * 0.0638% (0.18 0.02 0.02) = 0.000% HB3 LEU 80 - HN PHE 55 19.44 +/- 1.34 0.000% * 0.1489% (0.43 0.02 0.02) = 0.000% QB ALA 124 - HN PHE 55 21.27 +/- 0.87 0.000% * 0.1489% (0.43 0.02 0.02) = 0.000% HG LEU 98 - HN PHE 55 20.93 +/- 0.53 0.000% * 0.1365% (0.39 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LEU 31 25.43 +/- 0.96 0.000% * 0.2465% (0.71 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN PHE 55 19.01 +/- 0.51 0.000% * 0.0311% (0.09 0.02 0.02) = 0.000% HB2 LEU 31 - HN PHE 55 25.53 +/- 0.80 0.000% * 0.1314% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN PHE 55 26.76 +/- 0.75 0.000% * 0.0766% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN PHE 55 32.04 +/- 0.49 0.000% * 0.0591% (0.17 0.02 0.02) = 0.000% Distance limit 3.02 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 = 7.13, residual support = 232.5: O HB3 LEU 31 - HN LEU 31 3.52 +/- 0.03 98.408% * 98.4053% (0.83 7.13 232.50) = 99.999% kept QB ALA 20 - HN LEU 31 10.81 +/- 0.23 0.119% * 0.2762% (0.83 0.02 0.02) = 0.000% QG1 VAL 24 - HN LEU 31 8.82 +/- 0.67 0.468% * 0.0686% (0.21 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN PHE 55 8.76 +/- 0.72 0.487% * 0.0464% (0.14 0.02 2.59) = 0.000% QG2 VAL 107 - HN PHE 55 8.71 +/- 0.25 0.438% * 0.0464% (0.14 0.02 0.02) = 0.000% HG13 ILE 119 - HN PHE 55 13.27 +/- 0.69 0.036% * 0.1387% (0.42 0.02 0.02) = 0.000% QB ALA 20 - HN PHE 55 14.53 +/- 0.85 0.021% * 0.1347% (0.41 0.02 0.02) = 0.000% HG13 ILE 119 - HN LEU 31 19.03 +/- 0.86 0.004% * 0.2843% (0.86 0.02 0.02) = 0.000% QG2 VAL 107 - HN LEU 31 16.37 +/- 0.60 0.010% * 0.0951% (0.29 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN LEU 31 22.63 +/- 0.92 0.001% * 0.1620% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN PHE 55 20.90 +/- 0.92 0.002% * 0.0790% (0.24 0.02 0.02) = 0.000% HB3 LEU 31 - HN PHE 55 25.34 +/- 0.92 0.001% * 0.1347% (0.41 0.02 0.02) = 0.000% QG1 VAL 24 - HN PHE 55 20.34 +/- 1.16 0.003% * 0.0334% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN LEU 31 26.28 +/- 1.09 0.001% * 0.0951% (0.29 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.03 A, kept. Peak 992 (0.79, 7.85, 118.81 ppm): 10 chemical-shift based assignments, quality = 0.636, support = 7.58, residual support = 228.7: HG LEU 31 - HN LEU 31 2.75 +/- 0.48 91.768% * 77.0221% (0.64 7.66 232.50) = 98.250% kept QD1 ILE 56 - HN PHE 55 4.73 +/- 0.33 5.741% * 21.8508% (0.45 3.09 16.26) = 1.744% kept QD2 LEU 73 - HN LEU 31 5.75 +/- 0.35 1.865% * 0.2444% (0.78 0.02 3.29) = 0.006% QG1 VAL 41 - HN LEU 31 6.63 +/- 0.37 0.618% * 0.0513% (0.16 0.02 0.02) = 0.000% QD2 LEU 73 - HN PHE 55 15.56 +/- 0.75 0.004% * 0.1192% (0.38 0.02 0.02) = 0.000% QD1 ILE 56 - HN LEU 31 18.31 +/- 0.42 0.001% * 0.2900% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LEU 31 21.99 +/- 1.12 0.000% * 0.2010% (0.64 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN PHE 55 20.73 +/- 0.87 0.001% * 0.0981% (0.31 0.02 0.02) = 0.000% HG LEU 31 - HN PHE 55 23.37 +/- 0.80 0.000% * 0.0981% (0.31 0.02 0.02) = 0.000% QG1 VAL 41 - HN PHE 55 20.29 +/- 0.38 0.001% * 0.0250% (0.08 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.08 A, kept. Peak 993 (0.04, 7.85, 118.81 ppm): 4 chemical-shift based assignments, quality = 0.184, support = 6.88, residual support = 232.5: QD2 LEU 31 - HN LEU 31 2.28 +/- 0.44 99.592% * 97.7445% (0.18 6.88 232.50) = 99.994% kept QG2 VAL 43 - HN LEU 31 6.45 +/- 0.69 0.405% * 1.4229% (0.92 0.02 0.02) = 0.006% QG2 VAL 43 - HN PHE 55 14.61 +/- 0.58 0.003% * 0.6941% (0.45 0.02 0.02) = 0.000% QD2 LEU 31 - HN PHE 55 18.70 +/- 0.77 0.001% * 0.1386% (0.09 0.02 0.02) = 0.000% Distance limit 3.79 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 = 2.06, residual support = 3.29: QD1 LEU 73 - HN LEU 31 3.63 +/- 0.24 96.936% * 91.0548% (0.60 2.06 3.29) = 99.968% kept QD2 LEU 80 - HN LEU 31 8.22 +/- 0.47 0.840% * 1.3163% (0.90 0.02 0.02) = 0.013% QG1 VAL 83 - HN LEU 31 7.80 +/- 0.40 1.161% * 0.8823% (0.60 0.02 0.02) = 0.012% QD2 LEU 115 - HN PHE 55 8.18 +/- 0.28 0.811% * 0.6294% (0.43 0.02 0.02) = 0.006% QD1 LEU 63 - HN PHE 55 11.02 +/- 0.49 0.133% * 0.4304% (0.29 0.02 0.02) = 0.001% QD1 LEU 104 - HN LEU 31 13.64 +/- 0.71 0.038% * 1.3518% (0.92 0.02 0.02) = 0.001% QD1 LEU 63 - HN LEU 31 13.31 +/- 0.66 0.044% * 0.8823% (0.60 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 31 17.97 +/- 0.59 0.007% * 1.2902% (0.88 0.02 0.02) = 0.000% QD2 LEU 80 - HN PHE 55 17.51 +/- 0.82 0.009% * 0.6421% (0.44 0.02 0.02) = 0.000% QD1 LEU 73 - HN PHE 55 17.05 +/- 0.36 0.010% * 0.4304% (0.29 0.02 0.02) = 0.000% QG1 VAL 83 - HN PHE 55 18.04 +/- 0.55 0.007% * 0.4304% (0.29 0.02 0.02) = 0.000% QD1 LEU 104 - HN PHE 55 20.25 +/- 0.55 0.003% * 0.6595% (0.45 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 995 (1.90, 7.85, 118.81 ppm): 16 chemical-shift based assignments, quality = 0.67, support = 7.92, residual support = 50.8: HB3 GLN 30 - HN LEU 31 2.75 +/- 0.18 91.171% * 87.7985% (0.68 7.97 51.17) = 98.891% kept HB ILE 56 - HN PHE 55 4.23 +/- 0.57 8.614% * 10.4140% (0.17 3.75 16.26) = 1.108% kept HB3 PRO 58 - HN PHE 55 8.40 +/- 0.98 0.146% * 0.1451% (0.44 0.02 0.02) = 0.000% HB2 MET 92 - HN PHE 55 10.89 +/- 1.38 0.035% * 0.1284% (0.39 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LEU 31 13.53 +/- 0.35 0.007% * 0.1596% (0.49 0.02 0.02) = 0.000% HB3 GLU- 14 - HN LEU 31 14.74 +/- 2.27 0.007% * 0.1139% (0.35 0.02 0.02) = 0.000% HB3 MET 96 - HN LEU 31 11.95 +/- 0.68 0.015% * 0.0468% (0.14 0.02 0.02) = 0.000% HG3 MET 11 - HN LEU 31 21.00 +/- 3.59 0.002% * 0.1718% (0.53 0.02 0.02) = 0.000% HB2 MET 92 - HN LEU 31 21.09 +/- 1.26 0.001% * 0.2632% (0.81 0.02 0.02) = 0.000% HB3 PRO 58 - HN LEU 31 22.91 +/- 0.54 0.000% * 0.2974% (0.91 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 31 21.55 +/- 0.65 0.000% * 0.1139% (0.35 0.02 0.02) = 0.000% HB3 MET 96 - HN PHE 55 16.71 +/- 0.40 0.002% * 0.0228% (0.07 0.02 0.02) = 0.000% HB3 GLN 30 - HN PHE 55 22.92 +/- 0.58 0.000% * 0.1075% (0.33 0.02 0.02) = 0.000% HB3 GLU- 14 - HN PHE 55 26.19 +/- 2.01 0.000% * 0.0555% (0.17 0.02 0.02) = 0.000% HG3 MET 11 - HN PHE 55 32.83 +/- 3.75 0.000% * 0.0838% (0.26 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN PHE 55 30.84 +/- 0.46 0.000% * 0.0779% (0.24 0.02 0.02) = 0.000% Distance limit 3.39 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 = 0.524, support = 6.2, residual support = 46.0: HG2 GLN 30 - HN LEU 31 4.65 +/- 0.27 63.128% * 75.6608% (0.49 7.06 51.17) = 84.378% kept HB3 ASN 28 - HN LEU 31 5.11 +/- 0.30 36.844% * 24.0006% (0.71 1.54 18.23) = 15.622% kept QE LYS+ 121 - HN LEU 31 20.58 +/- 1.28 0.010% * 0.0551% (0.13 0.02 0.02) = 0.000% HG2 GLN 30 - HN PHE 55 23.48 +/- 0.96 0.004% * 0.1046% (0.24 0.02 0.02) = 0.000% QE LYS+ 121 - HN PHE 55 19.46 +/- 1.18 0.013% * 0.0269% (0.06 0.02 0.02) = 0.000% HB3 ASN 28 - HN PHE 55 27.46 +/- 0.77 0.002% * 0.1519% (0.35 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.13 A, kept. Peak 997 (3.85, 7.85, 118.81 ppm): 18 chemical-shift based assignments, quality = 0.639, support = 6.35, residual support = 51.2: O HA GLN 30 - HN LEU 31 3.60 +/- 0.03 88.632% * 96.6418% (0.64 6.35 51.17) = 99.987% kept HB2 CYS 53 - HN PHE 55 5.38 +/- 0.25 8.295% * 0.0601% (0.13 0.02 0.02) = 0.006% HD3 PRO 52 - HN PHE 55 6.61 +/- 0.32 2.402% * 0.1652% (0.35 0.02 0.50) = 0.005% HB THR 39 - HN LEU 31 9.14 +/- 0.49 0.351% * 0.3218% (0.68 0.02 0.02) = 0.001% HB3 SER 37 - HN LEU 31 9.93 +/- 0.32 0.205% * 0.2509% (0.53 0.02 0.02) = 0.001% HB3 SER 82 - HN LEU 31 13.34 +/- 0.81 0.037% * 0.4344% (0.91 0.02 0.02) = 0.000% QB SER 13 - HN LEU 31 15.78 +/- 2.85 0.028% * 0.3387% (0.71 0.02 0.02) = 0.000% HA ILE 89 - HN LEU 31 18.01 +/- 0.76 0.006% * 0.2509% (0.53 0.02 0.02) = 0.000% HA ILE 89 - HN PHE 55 16.43 +/- 0.54 0.010% * 0.1224% (0.26 0.02 0.02) = 0.000% HB THR 118 - HN PHE 55 14.13 +/- 0.56 0.025% * 0.0481% (0.10 0.02 0.02) = 0.000% HB THR 118 - HN LEU 31 20.26 +/- 0.69 0.003% * 0.0987% (0.21 0.02 0.02) = 0.000% HB2 CYS 53 - HN LEU 31 21.57 +/- 1.00 0.002% * 0.1232% (0.26 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 31 25.97 +/- 1.25 0.001% * 0.3387% (0.71 0.02 0.02) = 0.000% HB3 SER 82 - HN PHE 55 23.97 +/- 0.82 0.001% * 0.2119% (0.44 0.02 0.02) = 0.000% QB SER 13 - HN PHE 55 25.48 +/- 1.80 0.001% * 0.1652% (0.35 0.02 0.02) = 0.000% HA GLN 30 - HN PHE 55 25.40 +/- 0.74 0.001% * 0.1485% (0.31 0.02 0.02) = 0.000% HB THR 39 - HN PHE 55 25.71 +/- 0.47 0.001% * 0.1570% (0.33 0.02 0.02) = 0.000% HB3 SER 37 - HN PHE 55 28.79 +/- 0.60 0.000% * 0.1224% (0.26 0.02 0.02) = 0.000% Distance limit 3.94 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 = 6.41, residual support = 161.6: O HA ARG+ 54 - HN ARG+ 54 2.73 +/- 0.04 99.909% * 96.9445% (0.61 6.41 161.60) = 100.000% kept HA LEU 115 - HN ASP- 62 9.98 +/- 0.35 0.043% * 0.0873% (0.18 0.02 0.02) = 0.000% HA LEU 115 - HN ARG+ 54 13.32 +/- 0.62 0.008% * 0.4667% (0.94 0.02 0.02) = 0.000% HA ARG+ 54 - HN ASP- 62 11.03 +/- 0.84 0.025% * 0.0566% (0.11 0.02 0.02) = 0.000% HA GLU- 114 - HN ARG+ 54 16.30 +/- 0.33 0.002% * 0.3026% (0.61 0.02 0.02) = 0.000% HA GLU- 114 - HN ASP- 62 14.27 +/- 0.33 0.005% * 0.0566% (0.11 0.02 0.02) = 0.000% HA ALA 124 - HN ASP- 62 15.98 +/- 0.89 0.003% * 0.0460% (0.09 0.02 0.02) = 0.000% HA LYS+ 81 - HN ARG+ 54 17.72 +/- 0.69 0.001% * 0.0819% (0.17 0.02 0.02) = 0.000% HA ALA 34 - HN ASP- 62 18.17 +/- 0.36 0.001% * 0.0828% (0.17 0.02 0.02) = 0.000% HA ASN 28 - HN ARG+ 54 24.68 +/- 0.79 0.000% * 0.4677% (0.95 0.02 0.02) = 0.000% HA ALA 34 - HN ARG+ 54 26.75 +/- 0.64 0.000% * 0.4424% (0.89 0.02 0.02) = 0.000% HA ASN 28 - HN ASP- 62 20.94 +/- 0.62 0.000% * 0.0875% (0.18 0.02 0.02) = 0.000% HA1 GLY 101 - HN ARG+ 54 27.58 +/- 1.68 0.000% * 0.3745% (0.76 0.02 0.02) = 0.000% HA1 GLY 101 - HN ASP- 62 21.60 +/- 1.50 0.000% * 0.0701% (0.14 0.02 0.02) = 0.000% HA THR 26 - HN ARG+ 54 24.60 +/- 0.62 0.000% * 0.1444% (0.29 0.02 0.02) = 0.000% HA ALA 124 - HN ARG+ 54 27.05 +/- 0.97 0.000% * 0.2461% (0.50 0.02 0.02) = 0.000% HA THR 26 - HN ASP- 62 21.03 +/- 0.45 0.000% * 0.0270% (0.05 0.02 0.02) = 0.000% HA LYS+ 81 - HN ASP- 62 22.29 +/- 0.65 0.000% * 0.0153% (0.03 0.02 0.02) = 0.000% Distance limit 3.38 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 = 4.12, residual support = 77.6: O HB2 TRP 49 - HN TRP 49 3.06 +/- 0.33 99.962% * 98.1355% (0.98 4.12 77.59) = 100.000% kept HA ALA 84 - HN TRP 49 12.59 +/- 0.47 0.026% * 0.4823% (0.99 0.02 0.02) = 0.000% HA2 GLY 109 - HN TRP 49 14.71 +/- 0.87 0.011% * 0.4364% (0.90 0.02 0.02) = 0.000% HA ILE 119 - HN TRP 49 22.95 +/- 0.50 0.001% * 0.4603% (0.95 0.02 0.02) = 0.000% HA THR 118 - HN TRP 49 23.89 +/- 0.52 0.001% * 0.4855% (1.00 0.02 0.02) = 0.000% Distance limit 4.39 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 = 2.55, residual support = 15.0: QB ALA 47 - HE1 TRP 49 3.11 +/- 0.77 99.988% * 98.5650% (1.00 2.55 14.99) = 100.000% kept QG1 VAL 42 - HE1 TRP 49 16.89 +/- 1.31 0.006% * 0.7486% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 112 - HE1 TRP 49 19.23 +/- 2.92 0.003% * 0.5328% (0.69 0.02 0.02) = 0.000% QB ALA 64 - HE1 TRP 49 18.83 +/- 1.45 0.003% * 0.1535% (0.20 0.02 0.02) = 0.000% Distance limit 4.33 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 = 3.8, residual support = 15.0: QB ALA 47 - HN TRP 49 2.48 +/- 0.24 99.996% * 99.0339% (1.00 3.80 14.99) = 100.000% kept QG1 VAL 42 - HN TRP 49 16.11 +/- 0.50 0.002% * 0.5040% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN TRP 49 17.55 +/- 1.31 0.001% * 0.3587% (0.69 0.02 0.02) = 0.000% QB ALA 64 - HN TRP 49 17.20 +/- 0.51 0.001% * 0.1034% (0.20 0.02 0.02) = 0.000% Distance limit 3.82 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 = 0.784, support = 0.0614, residual support = 0.0199: HB2 CYS 53 - HN ALA 47 4.38 +/- 0.75 93.670% * 11.4732% (0.90 0.02 0.02) = 77.198% kept HD3 PRO 52 - HN ALA 47 7.62 +/- 0.83 5.779% * 53.9785% (0.41 0.21 0.02) = 22.408% kept HD2 PRO 58 - HN ALA 47 11.14 +/- 0.89 0.424% * 10.2439% (0.80 0.02 0.02) = 0.312% HA VAL 83 - HN ALA 47 14.33 +/- 0.31 0.112% * 9.2897% (0.73 0.02 0.02) = 0.075% HA GLN 30 - HN ALA 47 20.66 +/- 0.82 0.012% * 6.2271% (0.49 0.02 0.02) = 0.005% HA GLU- 100 - HN ALA 47 25.86 +/- 0.37 0.003% * 8.7877% (0.69 0.02 0.02) = 0.002% Distance limit 4.24 A violated in 6 structures by 0.36 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 = 35.0: O HB2 ASP- 44 - HN ASP- 44 2.64 +/- 0.30 99.377% * 96.4594% (0.87 3.03 35.01) = 99.996% kept HB3 PHE 72 - HN ASP- 44 6.98 +/- 0.69 0.580% * 0.5613% (0.76 0.02 0.02) = 0.003% QG GLU- 15 - HN ASP- 44 13.87 +/- 1.33 0.011% * 0.6948% (0.95 0.02 0.02) = 0.000% QG GLN 90 - HN ASP- 44 13.50 +/- 1.16 0.007% * 0.5045% (0.69 0.02 0.02) = 0.000% HG12 ILE 119 - HN ASP- 44 12.34 +/- 0.96 0.012% * 0.2505% (0.34 0.02 0.02) = 0.000% QG GLU- 14 - HN ASP- 44 15.16 +/- 1.70 0.005% * 0.6135% (0.84 0.02 0.02) = 0.000% HG2 MET 92 - HN ASP- 44 14.12 +/- 0.75 0.005% * 0.1286% (0.18 0.02 0.02) = 0.000% QB MET 11 - HN ASP- 44 21.68 +/- 2.60 0.001% * 0.6587% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 44 18.73 +/- 0.54 0.001% * 0.1286% (0.18 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.02 A, kept. Peak 1005 (1.70, 8.78, 123.55 ppm): 11 chemical-shift based assignments, quality = 0.867, support = 2.72, residual support = 7.39: HB2 LEU 73 - HN ASP- 44 4.22 +/- 0.41 97.417% * 95.6406% (0.87 2.72 7.39) = 99.988% kept QG1 ILE 56 - HN ASP- 44 9.10 +/- 0.42 1.114% * 0.4918% (0.61 0.02 0.02) = 0.006% QD LYS+ 106 - HN ASP- 44 11.20 +/- 1.27 0.369% * 0.7948% (0.98 0.02 0.02) = 0.003% HB3 MET 92 - HN ASP- 44 12.80 +/- 0.42 0.141% * 0.5888% (0.73 0.02 0.02) = 0.001% HG3 PRO 93 - HN ASP- 44 11.51 +/- 0.56 0.284% * 0.2503% (0.31 0.02 0.02) = 0.001% HB ILE 89 - HN ASP- 44 10.39 +/- 0.28 0.488% * 0.1251% (0.15 0.02 0.02) = 0.001% QD LYS+ 99 - HN ASP- 44 14.75 +/- 0.50 0.060% * 0.8036% (0.99 0.02 0.02) = 0.001% HB3 LYS+ 99 - HN ASP- 44 14.65 +/- 0.72 0.061% * 0.3947% (0.49 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN ASP- 44 18.23 +/- 0.43 0.017% * 0.4918% (0.61 0.02 0.02) = 0.000% HB2 LEU 123 - HN ASP- 44 18.20 +/- 0.54 0.017% * 0.2766% (0.34 0.02 0.02) = 0.000% QD LYS+ 102 - HN ASP- 44 16.40 +/- 0.63 0.031% * 0.1420% (0.18 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.08 A, kept. Peak 1006 (1.51, 8.78, 123.55 ppm): 9 chemical-shift based assignments, quality = 0.559, support = 1.25, residual support = 6.13: HB2 LYS+ 74 - HN ASP- 44 5.51 +/- 0.41 57.559% * 62.3902% (0.65 1.22 6.14) = 76.249% kept HD3 LYS+ 74 - HN ASP- 44 6.06 +/- 0.83 37.098% * 29.9583% (0.28 1.37 6.14) = 23.598% kept QG2 THR 26 - HN ASP- 44 8.32 +/- 0.28 4.425% * 1.4147% (0.90 0.02 0.02) = 0.133% HG2 LYS+ 65 - HN ASP- 44 13.34 +/- 0.96 0.285% * 1.4922% (0.95 0.02 0.02) = 0.009% QD LYS+ 66 - HN ASP- 44 15.11 +/- 0.76 0.128% * 1.4147% (0.90 0.02 0.02) = 0.004% HG LEU 104 - HN ASP- 44 13.97 +/- 0.76 0.199% * 0.6485% (0.41 0.02 0.02) = 0.003% HD2 LYS+ 121 - HN ASP- 44 16.97 +/- 1.00 0.065% * 1.5462% (0.98 0.02 0.02) = 0.002% HB3 LYS+ 121 - HN ASP- 44 15.34 +/- 0.49 0.111% * 0.6485% (0.41 0.02 0.02) = 0.002% HB3 LYS+ 111 - HN ASP- 44 14.93 +/- 0.45 0.130% * 0.4869% (0.31 0.02 0.02) = 0.001% Distance limit 4.50 A violated in 7 structures by 0.44 A, kept. Peak 1007 (1.35, 8.78, 123.55 ppm): 14 chemical-shift based assignments, quality = 0.991, support = 3.36, residual support = 35.0: O HB3 ASP- 44 - HN ASP- 44 3.31 +/- 0.40 98.303% * 95.3543% (0.99 3.36 35.01) = 99.991% kept HG LEU 98 - HN ASP- 44 8.79 +/- 0.83 0.402% * 0.5419% (0.95 0.02 0.02) = 0.002% HB2 LEU 63 - HN ASP- 44 8.83 +/- 0.53 0.388% * 0.5419% (0.95 0.02 0.02) = 0.002% HB3 LEU 80 - HN ASP- 44 9.51 +/- 1.03 0.256% * 0.4969% (0.87 0.02 0.02) = 0.001% HB3 PRO 93 - HN ASP- 44 9.27 +/- 0.64 0.265% * 0.4785% (0.84 0.02 0.02) = 0.001% QB ALA 84 - HN ASP- 44 9.80 +/- 0.26 0.176% * 0.4969% (0.87 0.02 0.02) = 0.001% HB2 LEU 31 - HN ASP- 44 10.99 +/- 0.80 0.108% * 0.4160% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ASP- 44 11.91 +/- 0.95 0.062% * 0.1593% (0.28 0.02 0.02) = 0.000% QB ALA 124 - HN ASP- 44 17.64 +/- 0.89 0.006% * 0.5678% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ASP- 44 16.50 +/- 0.49 0.008% * 0.3706% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ASP- 44 15.70 +/- 0.64 0.011% * 0.2150% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ASP- 44 17.42 +/- 0.47 0.006% * 0.1134% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ASP- 44 18.87 +/- 0.29 0.003% * 0.1593% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ASP- 44 17.82 +/- 0.94 0.005% * 0.0884% (0.15 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.09 A, kept. Peak 1008 (0.75, 8.78, 123.55 ppm): 7 chemical-shift based assignments, quality = 0.896, support = 4.17, residual support = 15.3: QG1 VAL 43 - HN ASP- 44 4.30 +/- 0.21 84.262% * 97.7610% (0.90 4.17 15.33) = 99.910% kept QG2 THR 46 - HN ASP- 44 6.63 +/- 0.52 7.167% * 0.5181% (0.99 0.02 0.02) = 0.045% QG2 VAL 18 - HN ASP- 44 6.96 +/- 0.58 5.423% * 0.5215% (1.00 0.02 0.02) = 0.034% QD1 ILE 19 - HN ASP- 44 9.21 +/- 0.50 0.924% * 0.3994% (0.76 0.02 0.02) = 0.004% QG1 VAL 41 - HN ASP- 44 9.31 +/- 0.26 0.842% * 0.3795% (0.73 0.02 0.02) = 0.004% HG LEU 31 - HN ASP- 44 8.87 +/- 0.83 1.274% * 0.1034% (0.20 0.02 0.02) = 0.002% QD2 LEU 104 - HN ASP- 44 13.14 +/- 0.41 0.108% * 0.3170% (0.61 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.24 A, kept. Peak 1009 (0.06, 8.78, 123.55 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 3.7, residual support = 15.3: QG2 VAL 43 - HN ASP- 44 2.79 +/- 0.26 98.012% * 99.0017% (0.65 3.70 15.33) = 99.991% kept QD2 LEU 31 - HN ASP- 44 6.55 +/- 0.84 1.104% * 0.6314% (0.76 0.02 0.02) = 0.007% QG2 VAL 83 - HN ASP- 44 6.80 +/- 0.24 0.528% * 0.2550% (0.31 0.02 0.02) = 0.001% QD1 ILE 89 - HN ASP- 44 7.76 +/- 0.92 0.355% * 0.1118% (0.14 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 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 8.23 +/- 0.13 96.153% * 36.5033% (0.53 0.02 0.02) = 97.085% kept HA THR 23 - HN VAL 43 15.00 +/- 0.67 2.735% * 21.4145% (0.31 0.02 0.02) = 1.620% kept HA ASP- 78 - HN VAL 43 17.32 +/- 0.39 1.113% * 42.0822% (0.61 0.02 0.02) = 1.295% kept Distance limit 4.40 A violated in 20 structures by 3.78 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 4.51 +/- 0.14 100.000% *100.0000% (0.53 1.50 16.41) = 100.000% kept Distance limit 4.40 A violated in 0 structures by 0.13 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 2.69 +/- 0.33 99.811% * 97.4132% (0.97 2.96 16.41) = 99.999% kept HB VAL 70 - HN VAL 43 9.35 +/- 0.50 0.083% * 0.6123% (0.90 0.02 0.02) = 0.001% HB2 ASP- 105 - HN VAL 43 9.27 +/- 0.28 0.085% * 0.1898% (0.28 0.02 0.02) = 0.000% QG GLN 17 - HN VAL 43 13.51 +/- 0.68 0.007% * 0.5702% (0.84 0.02 0.02) = 0.000% HG2 GLU- 100 - HN VAL 43 13.93 +/- 0.65 0.006% * 0.3865% (0.57 0.02 0.02) = 0.000% HB3 ASP- 76 - HN VAL 43 14.23 +/- 0.71 0.006% * 0.3323% (0.49 0.02 0.02) = 0.000% HB2 GLU- 25 - HN VAL 43 16.92 +/- 0.36 0.002% * 0.4957% (0.73 0.02 0.02) = 0.000% Distance limit 4.43 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 = 60.6: O HB VAL 43 - HN VAL 43 2.92 +/- 0.23 99.914% * 98.9803% (0.87 4.24 60.61) = 100.000% kept HB2 LYS+ 99 - HN VAL 43 10.50 +/- 0.77 0.054% * 0.4114% (0.76 0.02 0.02) = 0.000% HB ILE 89 - HN VAL 43 11.93 +/- 0.40 0.024% * 0.0943% (0.18 0.02 0.02) = 0.000% QD LYS+ 81 - HN VAL 43 16.98 +/- 0.69 0.003% * 0.4310% (0.80 0.02 0.02) = 0.000% HB3 GLN 17 - HN VAL 43 15.64 +/- 0.64 0.005% * 0.0831% (0.15 0.02 0.02) = 0.000% Distance limit 3.52 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 = 0.796, support = 5.27, residual support = 37.4: HB VAL 42 - HN VAL 43 4.42 +/- 0.18 46.575% * 78.3884% (0.84 5.73 41.58) = 89.539% kept HG LEU 98 - HN VAL 43 4.72 +/- 0.80 37.708% * 9.9864% (0.49 1.25 0.32) = 9.235% kept HB3 ASP- 44 - HN VAL 43 6.40 +/- 0.31 5.338% * 9.0896% (0.25 2.22 15.33) = 1.190% kept HB3 LEU 73 - HN VAL 43 7.79 +/- 0.51 1.766% * 0.2939% (0.90 0.02 8.24) = 0.013% HG3 LYS+ 106 - HN VAL 43 8.42 +/- 0.96 1.292% * 0.3270% (1.00 0.02 0.02) = 0.010% QB LEU 98 - HN VAL 43 6.24 +/- 0.34 5.919% * 0.0574% (0.18 0.02 0.32) = 0.008% HB2 LEU 63 - HN VAL 43 8.69 +/- 0.34 0.852% * 0.0574% (0.18 0.02 0.02) = 0.001% HB3 PRO 93 - HN VAL 43 11.10 +/- 0.54 0.195% * 0.2120% (0.65 0.02 0.02) = 0.001% QB ALA 84 - HN VAL 43 11.56 +/- 0.37 0.150% * 0.1988% (0.61 0.02 0.02) = 0.001% HG3 LYS+ 33 - HN VAL 43 12.96 +/- 0.59 0.078% * 0.2505% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN VAL 43 13.71 +/- 0.98 0.055% * 0.3025% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN VAL 43 15.46 +/- 0.67 0.026% * 0.2738% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN VAL 43 17.62 +/- 0.38 0.012% * 0.3163% (0.97 0.02 0.02) = 0.000% QB ALA 124 - HN VAL 43 15.49 +/- 0.87 0.027% * 0.1230% (0.38 0.02 0.02) = 0.000% QB ALA 12 - HN VAL 43 19.99 +/- 2.21 0.008% * 0.1230% (0.38 0.02 0.02) = 0.000% Distance limit 4.41 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 = 5.39, residual support = 60.6: QG1 VAL 43 - HN VAL 43 2.32 +/- 0.42 99.405% * 98.2583% (0.90 5.39 60.61) = 99.998% kept QG1 VAL 41 - HN VAL 43 6.52 +/- 0.32 0.368% * 0.2952% (0.73 0.02 1.95) = 0.001% QG2 VAL 18 - HN VAL 43 9.04 +/- 0.57 0.051% * 0.4057% (1.00 0.02 0.02) = 0.000% QG2 THR 46 - HN VAL 43 10.06 +/- 0.55 0.026% * 0.4030% (0.99 0.02 0.02) = 0.000% QD2 LEU 104 - HN VAL 43 9.52 +/- 0.39 0.037% * 0.2466% (0.61 0.02 0.02) = 0.000% HG LEU 31 - HN VAL 43 8.14 +/- 0.79 0.094% * 0.0805% (0.20 0.02 0.02) = 0.000% QD1 ILE 19 - HN VAL 43 10.86 +/- 0.58 0.018% * 0.3107% (0.76 0.02 0.02) = 0.000% Distance limit 3.43 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 = 0.704, support = 2.09, residual support = 1.95: QG2 VAL 41 - HN VAL 43 4.77 +/- 0.55 37.984% * 84.4970% (0.73 2.30 1.95) = 89.924% kept QD2 LEU 98 - HN VAL 43 4.75 +/- 0.60 39.778% * 7.0406% (0.53 0.26 0.32) = 7.847% kept QD1 LEU 73 - HN VAL 43 5.79 +/- 0.65 12.056% * 6.1498% (0.45 0.27 8.24) = 2.077% kept QD1 LEU 63 - HN VAL 43 6.25 +/- 0.45 7.230% * 0.4539% (0.45 0.02 0.02) = 0.092% QD2 LEU 63 - HN VAL 43 7.89 +/- 0.68 1.847% * 0.9924% (0.98 0.02 0.02) = 0.051% QD1 LEU 80 - HN VAL 43 10.61 +/- 1.20 0.378% * 0.5327% (0.53 0.02 0.02) = 0.006% QD2 LEU 115 - HN VAL 43 10.26 +/- 0.42 0.350% * 0.1773% (0.18 0.02 0.02) = 0.002% QD2 LEU 80 - HN VAL 43 10.23 +/- 0.74 0.377% * 0.1562% (0.15 0.02 0.02) = 0.002% Distance limit 4.17 A violated in 0 structures by 0.04 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 2.82 +/- 0.40 99.818% * 99.2483% (0.97 5.15 41.58) = 100.000% kept QB ALA 64 - HN VAL 43 8.65 +/- 0.47 0.164% * 0.0790% (0.20 0.02 0.02) = 0.000% QB ALA 47 - HN VAL 43 13.00 +/- 0.16 0.014% * 0.3984% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN VAL 43 16.26 +/- 1.31 0.005% * 0.2743% (0.69 0.02 0.02) = 0.000% Distance limit 3.70 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 = 0.8, support = 0.02, residual support = 0.02: QD2 LEU 31 - HN VAL 43 5.99 +/- 0.90 72.301% * 27.6841% (0.73 0.02 0.02) = 66.712% kept QG2 VAL 83 - HN VAL 43 8.22 +/- 0.53 13.133% * 38.1246% (1.00 0.02 0.02) = 16.688% kept QD1 ILE 89 - HN VAL 43 8.15 +/- 0.72 14.566% * 34.1913% (0.90 0.02 0.02) = 16.600% kept Distance limit 3.90 A violated in 20 structures by 1.71 A, eliminated. Peak unassigned. Peak 1019 (1.83, 8.95, 126.35 ppm): 13 chemical-shift based assignments, quality = 0.645, support = 4.0, residual support = 13.2: HB VAL 41 - HN VAL 42 4.10 +/- 0.13 13.542% * 87.5701% (0.97 5.05 19.94) = 56.854% kept HB2 LEU 71 - HN VAL 42 2.93 +/- 0.31 86.179% * 10.4422% (0.22 2.61 4.30) = 43.144% kept HG12 ILE 103 - HN VAL 42 9.72 +/- 0.51 0.084% * 0.3591% (1.00 0.02 0.02) = 0.001% QB LYS+ 66 - HN VAL 42 11.21 +/- 0.42 0.031% * 0.2999% (0.84 0.02 0.02) = 0.000% QB LYS+ 102 - HN VAL 42 10.83 +/- 0.68 0.036% * 0.1225% (0.34 0.02 0.02) = 0.000% HB3 ASP- 105 - HN VAL 42 10.16 +/- 0.27 0.057% * 0.0554% (0.15 0.02 0.02) = 0.000% HG3 PRO 68 - HN VAL 42 12.54 +/- 1.64 0.022% * 0.0799% (0.22 0.02 0.02) = 0.000% HG LEU 123 - HN VAL 42 15.11 +/- 1.08 0.006% * 0.3220% (0.90 0.02 0.02) = 0.000% HB ILE 103 - HN VAL 42 11.76 +/- 0.24 0.024% * 0.0711% (0.20 0.02 0.02) = 0.000% QB LYS+ 65 - HN VAL 42 12.71 +/- 0.32 0.014% * 0.0895% (0.25 0.02 0.02) = 0.000% HG2 PRO 93 - HN VAL 42 16.89 +/- 0.61 0.003% * 0.2033% (0.57 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 42 20.01 +/- 1.27 0.001% * 0.3220% (0.90 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN VAL 42 21.36 +/- 0.99 0.001% * 0.0629% (0.18 0.02 0.02) = 0.000% Distance limit 4.15 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 = 5.6, residual support = 85.2: O HB VAL 42 - HN VAL 42 2.52 +/- 0.11 97.528% * 97.1020% (0.98 5.60 85.23) = 99.997% kept QB LEU 98 - HN VAL 42 5.78 +/- 0.44 0.773% * 0.2001% (0.57 0.02 0.73) = 0.002% HB3 LEU 73 - HN VAL 42 6.91 +/- 0.41 0.254% * 0.3344% (0.95 0.02 3.09) = 0.001% HG LEU 98 - HN VAL 42 5.43 +/- 0.81 1.348% * 0.0478% (0.14 0.02 0.73) = 0.001% HG3 LYS+ 33 - HN VAL 42 9.29 +/- 0.69 0.043% * 0.3527% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN VAL 42 11.23 +/- 0.84 0.015% * 0.2702% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN VAL 42 13.23 +/- 0.96 0.005% * 0.3263% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN VAL 42 10.99 +/- 0.68 0.016% * 0.1091% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN VAL 42 14.46 +/- 0.77 0.003% * 0.3465% (0.98 0.02 0.02) = 0.000% QB ALA 12 - HN VAL 42 17.45 +/- 2.19 0.002% * 0.2953% (0.84 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN VAL 42 14.34 +/- 1.29 0.004% * 0.0983% (0.28 0.02 0.02) = 0.000% QB ALA 84 - HN VAL 42 14.25 +/- 0.33 0.003% * 0.0700% (0.20 0.02 0.02) = 0.000% HB3 PRO 93 - HN VAL 42 14.71 +/- 0.63 0.003% * 0.0787% (0.22 0.02 0.02) = 0.000% HB2 LEU 80 - HN VAL 42 14.34 +/- 0.71 0.003% * 0.0619% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN VAL 42 20.45 +/- 0.55 0.000% * 0.3066% (0.87 0.02 0.02) = 0.000% Distance limit 3.44 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 = 0.876, residual support = 0.985: QD1 LEU 40 - HN VAL 42 4.26 +/- 0.61 97.971% * 97.0891% (0.98 0.88 0.99) = 99.962% kept QD2 LEU 67 - HN VAL 42 9.07 +/- 1.09 1.921% * 1.8104% (0.80 0.02 0.02) = 0.037% QG1 VAL 108 - HN VAL 42 13.79 +/- 0.34 0.108% * 1.1005% (0.49 0.02 0.02) = 0.001% Distance limit 4.36 A violated in 0 structures by 0.19 A, kept. Peak 1022 (0.75, 8.95, 126.35 ppm): 7 chemical-shift based assignments, quality = 0.853, support = 4.68, residual support = 36.0: QG1 VAL 43 - HN VAL 42 3.73 +/- 0.34 70.791% * 50.4596% (0.90 4.46 41.58) = 74.403% kept QG1 VAL 41 - HN VAL 42 4.45 +/- 0.05 25.255% * 48.6425% (0.73 5.31 19.94) = 25.588% kept HG LEU 31 - HN VAL 42 7.02 +/- 1.15 2.635% * 0.0499% (0.20 0.02 0.02) = 0.003% QG2 VAL 18 - HN VAL 42 8.68 +/- 0.52 0.488% * 0.2518% (1.00 0.02 0.02) = 0.003% QD1 ILE 19 - HN VAL 42 8.98 +/- 0.60 0.431% * 0.1929% (0.76 0.02 0.02) = 0.002% QD2 LEU 104 - HN VAL 42 9.25 +/- 0.35 0.338% * 0.1531% (0.61 0.02 0.02) = 0.001% QG2 THR 46 - HN VAL 42 12.17 +/- 0.48 0.062% * 0.2502% (0.99 0.02 0.02) = 0.000% Distance limit 3.94 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 = 5.8, residual support = 19.9: QG2 VAL 41 - HN VAL 42 3.02 +/- 0.18 88.321% * 98.4763% (0.73 5.80 19.94) = 99.969% kept QD1 LEU 73 - HN VAL 42 4.71 +/- 0.28 6.519% * 0.2096% (0.45 0.02 3.09) = 0.016% QD2 LEU 98 - HN VAL 42 5.24 +/- 0.56 4.071% * 0.2460% (0.53 0.02 0.73) = 0.012% QD2 LEU 63 - HN VAL 42 7.89 +/- 0.92 0.375% * 0.4583% (0.98 0.02 0.02) = 0.002% QD1 LEU 63 - HN VAL 42 7.06 +/- 0.63 0.625% * 0.2096% (0.45 0.02 0.02) = 0.002% QD1 LEU 80 - HN VAL 42 11.84 +/- 1.13 0.031% * 0.2460% (0.53 0.02 0.02) = 0.000% QD2 LEU 80 - HN VAL 42 11.33 +/- 0.73 0.034% * 0.0721% (0.15 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 42 11.98 +/- 0.47 0.024% * 0.0819% (0.18 0.02 0.02) = 0.000% Distance limit 3.32 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 = 5.39, residual support = 85.2: QG1 VAL 42 - HN VAL 42 3.70 +/- 0.09 99.978% * 99.2516% (0.87 5.39 85.23) = 100.000% kept QB ALA 47 - HN VAL 42 15.90 +/- 0.17 0.016% * 0.3246% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN VAL 42 18.88 +/- 1.28 0.006% * 0.4238% (1.00 0.02 0.02) = 0.000% Distance limit 4.23 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 = 0.598, support = 5.25, residual support = 83.7: QG2 VAL 42 - HN VAL 42 3.05 +/- 0.26 76.878% * 94.0092% (0.61 5.32 85.23) = 98.219% kept QG2 VAL 70 - HN VAL 42 3.82 +/- 0.26 22.862% * 5.7294% (0.14 1.45 1.39) = 1.780% kept QG2 VAL 75 - HN VAL 42 8.14 +/- 0.50 0.260% * 0.2614% (0.45 0.02 0.02) = 0.001% Distance limit 3.53 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 = 0.893, support = 4.26, residual support = 70.9: O HB VAL 41 - HN VAL 41 2.94 +/- 0.26 94.238% * 79.6297% (0.90 4.30 71.66) = 98.832% kept HB2 LEU 71 - HN VAL 41 5.11 +/- 0.54 4.856% * 18.2044% (0.61 1.45 3.93) = 1.164% kept QB LYS+ 102 - HN VAL 41 7.36 +/- 0.93 0.511% * 0.3159% (0.76 0.02 0.02) = 0.002% HG12 ILE 103 - HN VAL 41 7.87 +/- 0.54 0.362% * 0.3159% (0.76 0.02 0.02) = 0.002% QB LYS+ 66 - HN VAL 41 12.42 +/- 0.44 0.018% * 0.4097% (0.99 0.02 0.02) = 0.000% QB LYS+ 65 - HN VAL 41 15.05 +/- 0.35 0.006% * 0.2674% (0.65 0.02 0.02) = 0.000% HG LEU 123 - HN VAL 41 15.12 +/- 0.84 0.006% * 0.2012% (0.49 0.02 0.02) = 0.000% HG2 PRO 93 - HN VAL 41 19.65 +/- 0.55 0.001% * 0.3910% (0.95 0.02 0.02) = 0.000% HB3 GLN 17 - HN VAL 41 17.04 +/- 0.96 0.003% * 0.0638% (0.15 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 41 22.76 +/- 1.32 0.000% * 0.2012% (0.49 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1027 (1.43, 9.02, 128.16 ppm): 13 chemical-shift based assignments, quality = 0.175, support = 3.78, residual support = 19.1: HG LEU 40 - HN VAL 41 3.31 +/- 0.76 98.248% * 80.6167% (0.18 3.78 19.09) = 99.967% kept HG LEU 73 - HN VAL 41 8.33 +/- 0.64 0.729% * 1.4775% (0.61 0.02 0.02) = 0.014% HB3 LEU 67 - HN VAL 41 10.93 +/- 1.96 0.258% * 2.3043% (0.95 0.02 0.02) = 0.008% HG2 LYS+ 102 - HN VAL 41 9.01 +/- 1.08 0.460% * 1.1857% (0.49 0.02 0.02) = 0.007% HD3 LYS+ 121 - HN VAL 41 12.65 +/- 1.65 0.144% * 0.8309% (0.34 0.02 0.02) = 0.002% HG12 ILE 19 - HN VAL 41 13.58 +/- 1.01 0.040% * 2.1846% (0.90 0.02 0.02) = 0.001% QB ALA 61 - HN VAL 41 14.50 +/- 0.43 0.026% * 2.4305% (1.00 0.02 0.02) = 0.001% QG LYS+ 66 - HN VAL 41 14.02 +/- 0.63 0.032% * 1.9505% (0.80 0.02 0.02) = 0.001% HG LEU 80 - HN VAL 41 16.44 +/- 1.00 0.011% * 2.3508% (0.97 0.02 0.02) = 0.000% QB ALA 110 - HN VAL 41 17.11 +/- 0.41 0.009% * 2.3043% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN VAL 41 15.29 +/- 0.68 0.019% * 0.7518% (0.31 0.02 0.02) = 0.000% HB2 LEU 80 - HN VAL 41 17.60 +/- 0.81 0.007% * 1.1857% (0.49 0.02 0.02) = 0.000% HB3 LEU 115 - HN VAL 41 15.45 +/- 0.66 0.017% * 0.4266% (0.18 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 1 structures by 0.26 A, kept. Peak 1028 (1.28, 9.02, 128.16 ppm): 7 chemical-shift based assignments, quality = 0.873, support = 1.47, residual support = 9.02: QB ALA 34 - HN VAL 41 3.90 +/- 0.37 88.495% * 73.7186% (0.90 1.47 9.37) = 96.195% kept QG2 THR 39 - HN VAL 41 5.62 +/- 0.22 11.110% * 23.2029% (0.28 1.49 0.02) = 3.801% kept HG3 LYS+ 38 - HN VAL 41 10.27 +/- 0.42 0.311% * 0.5902% (0.53 0.02 0.02) = 0.003% QG2 ILE 56 - HN VAL 41 14.62 +/- 0.65 0.037% * 0.8146% (0.73 0.02 0.02) = 0.000% QG2 THR 23 - HN VAL 41 17.42 +/- 0.53 0.012% * 1.1119% (0.99 0.02 0.02) = 0.000% QG2 THR 77 - HN VAL 41 15.44 +/- 0.37 0.025% * 0.2498% (0.22 0.02 0.02) = 0.000% QB ALA 91 - HN VAL 41 18.71 +/- 1.38 0.010% * 0.3119% (0.28 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.01 A, kept. Peak 1029 (0.98, 9.02, 128.16 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 4.16, residual support = 19.1: QD2 LEU 40 - HN VAL 41 2.61 +/- 0.54 98.977% * 97.5642% (0.92 4.16 19.09) = 99.996% kept QD2 LEU 71 - HN VAL 41 7.03 +/- 0.45 0.464% * 0.3290% (0.65 0.02 3.93) = 0.002% QG2 ILE 103 - HN VAL 41 8.03 +/- 0.26 0.200% * 0.5040% (0.99 0.02 0.02) = 0.001% QD1 LEU 67 - HN VAL 41 8.68 +/- 1.30 0.159% * 0.4810% (0.95 0.02 0.02) = 0.001% QD1 ILE 103 - HN VAL 41 8.26 +/- 0.63 0.166% * 0.2675% (0.53 0.02 0.02) = 0.000% QG2 ILE 119 - HN VAL 41 11.55 +/- 0.55 0.023% * 0.1735% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN VAL 41 16.19 +/- 0.95 0.003% * 0.5074% (1.00 0.02 0.02) = 0.000% HB VAL 75 - HN VAL 41 13.83 +/- 0.82 0.008% * 0.1735% (0.34 0.02 0.02) = 0.000% Distance limit 3.34 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 = 4.47, residual support = 71.7: QG1 VAL 41 - HN VAL 41 1.91 +/- 0.08 99.705% * 98.1816% (1.00 4.47 71.66) = 99.999% kept QG1 VAL 43 - HN VAL 41 5.83 +/- 0.24 0.131% * 0.4154% (0.95 0.02 1.95) = 0.001% QD2 LEU 104 - HN VAL 41 6.16 +/- 0.31 0.099% * 0.0869% (0.20 0.02 0.02) = 0.000% QD2 LEU 73 - HN VAL 41 7.20 +/- 0.66 0.043% * 0.1969% (0.45 0.02 0.02) = 0.000% HG LEU 31 - HN VAL 41 8.61 +/- 1.13 0.017% * 0.2663% (0.61 0.02 0.02) = 0.000% QG2 VAL 18 - HN VAL 41 11.98 +/- 0.62 0.002% * 0.3356% (0.76 0.02 0.02) = 0.000% QD1 ILE 19 - HN VAL 41 11.86 +/- 0.67 0.002% * 0.1355% (0.31 0.02 0.02) = 0.000% QG2 THR 46 - HN VAL 41 15.49 +/- 0.50 0.000% * 0.2841% (0.65 0.02 0.02) = 0.000% QD1 ILE 56 - HN VAL 41 15.19 +/- 0.39 0.000% * 0.0978% (0.22 0.02 0.02) = 0.000% Distance limit 3.54 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 = 0.714, support = 4.2, residual support = 69.2: QG2 VAL 41 - HN VAL 41 3.68 +/- 0.20 77.203% * 79.2800% (0.73 4.38 71.66) = 93.853% kept QD2 LEU 98 - HN VAL 41 4.63 +/- 0.32 20.680% * 19.3570% (0.53 1.48 30.92) = 6.138% kept QD1 LEU 73 - HN VAL 41 7.57 +/- 0.45 1.110% * 0.2236% (0.45 0.02 0.02) = 0.004% QD2 LEU 63 - HN VAL 41 9.04 +/- 1.00 0.460% * 0.4890% (0.98 0.02 0.02) = 0.003% QD1 LEU 63 - HN VAL 41 8.82 +/- 0.51 0.461% * 0.2236% (0.45 0.02 0.02) = 0.002% QD1 LEU 80 - HN VAL 41 14.64 +/- 1.12 0.024% * 0.2624% (0.53 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 41 13.47 +/- 0.46 0.034% * 0.0874% (0.18 0.02 0.02) = 0.000% QD2 LEU 80 - HN VAL 41 13.91 +/- 0.65 0.029% * 0.0770% (0.15 0.02 0.02) = 0.000% Distance limit 4.09 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 = 2.71: QG2 VAL 70 - HN VAL 41 4.44 +/- 0.25 98.668% * 98.4464% (0.18 2.72 2.72) = 99.979% kept QG2 THR 118 - HN VAL 41 9.15 +/- 0.38 1.332% * 1.5536% (0.38 0.02 0.02) = 0.021% Distance limit 4.70 A violated in 0 structures by 0.02 A, kept. Not enough quality. Peak unassigned. Peak 1033 (4.04, 8.88, 128.13 ppm): 4 chemical-shift based assignments, quality = 0.291, support = 1.49, residual support = 32.0: HA VAL 70 - HN LEU 40 3.02 +/- 0.53 98.752% * 36.7593% (0.28 1.50 32.65) = 98.028% kept HB2 SER 37 - HN LEU 40 6.77 +/- 0.33 1.195% * 61.0226% (0.92 0.75 0.02) = 1.970% kept HA1 GLY 16 - HN LEU 40 12.20 +/- 2.14 0.049% * 1.7279% (0.98 0.02 0.02) = 0.002% HA GLN 116 - HN LEU 40 17.34 +/- 0.70 0.004% * 0.4901% (0.28 0.02 0.02) = 0.000% Distance limit 4.42 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 = 3.89, residual support = 23.4: HB THR 39 - HN LEU 40 3.75 +/- 0.10 96.531% * 94.9419% (0.41 3.89 23.42) = 99.986% kept HB3 SER 37 - HN LEU 40 6.62 +/- 0.17 3.328% * 0.3301% (0.28 0.02 0.02) = 0.012% HA GLN 30 - HN LEU 40 11.73 +/- 0.31 0.107% * 1.1229% (0.95 0.02 0.02) = 0.001% QB SER 13 - HN LEU 40 15.98 +/- 2.56 0.029% * 0.5322% (0.45 0.02 0.02) = 0.000% HB3 SER 82 - HN LEU 40 23.48 +/- 0.73 0.002% * 0.9072% (0.76 0.02 0.02) = 0.000% HB2 CYS 53 - HN LEU 40 23.88 +/- 0.81 0.002% * 0.6721% (0.57 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 40 28.03 +/- 0.87 0.001% * 1.1636% (0.98 0.02 0.02) = 0.000% HA ILE 89 - HN LEU 40 22.94 +/- 0.81 0.002% * 0.3301% (0.28 0.02 0.02) = 0.000% Distance limit 4.37 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 = 0.566, support = 0.812, residual support = 15.0: QE LYS+ 99 - HN LEU 40 3.96 +/- 0.59 98.585% * 87.2823% (0.57 0.81 14.97) = 99.968% kept HB2 PHE 97 - HN LEU 40 10.35 +/- 0.61 0.408% * 3.6641% (0.97 0.02 1.48) = 0.017% QE LYS+ 38 - HN LEU 40 9.51 +/- 0.39 0.691% * 1.1718% (0.31 0.02 0.02) = 0.009% HB3 TRP 27 - HN LEU 40 16.02 +/- 0.73 0.031% * 3.7215% (0.98 0.02 0.02) = 0.001% QE LYS+ 106 - HN LEU 40 15.20 +/- 1.05 0.049% * 2.1495% (0.57 0.02 0.02) = 0.001% QE LYS+ 102 - HN LEU 40 12.49 +/- 0.91 0.173% * 0.5858% (0.15 0.02 0.02) = 0.001% HB3 PHE 60 - HN LEU 40 14.25 +/- 0.65 0.063% * 1.4249% (0.38 0.02 0.02) = 0.001% Distance limit 4.59 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 = 4.73, residual support = 99.5: O HB2 LEU 40 - HN LEU 40 2.28 +/- 0.13 99.993% * 98.8353% (0.97 4.73 99.53) = 100.000% kept HB3 MET 96 - HN LEU 40 13.55 +/- 0.36 0.002% * 0.3998% (0.92 0.02 0.02) = 0.000% HB3 GLU- 14 - HN LEU 40 16.38 +/- 2.29 0.001% * 0.2802% (0.65 0.02 0.02) = 0.000% HB VAL 18 - HN LEU 40 13.50 +/- 1.26 0.003% * 0.0964% (0.22 0.02 0.02) = 0.000% HG3 MET 11 - HN LEU 40 22.21 +/- 3.27 0.000% * 0.1942% (0.45 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN LEU 40 26.80 +/- 0.64 0.000% * 0.1942% (0.45 0.02 0.02) = 0.000% Distance limit 3.19 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 = 0.635, support = 5.03, residual support = 99.5: O HB3 LEU 40 - HN LEU 40 2.62 +/- 0.15 94.534% * 35.4748% (0.61 4.95 99.53) = 91.136% kept HG LEU 40 - HN LEU 40 4.33 +/- 0.14 5.149% * 63.3389% (0.92 5.81 99.53) = 8.863% kept HG LEU 67 - HN LEU 40 9.12 +/- 1.31 0.080% * 0.2316% (0.98 0.02 0.02) = 0.001% HB3 LEU 67 - HN LEU 40 8.41 +/- 1.69 0.173% * 0.0365% (0.15 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 40 9.89 +/- 0.50 0.035% * 0.1059% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 40 11.65 +/- 1.34 0.014% * 0.1338% (0.57 0.02 0.02) = 0.000% QB ALA 120 - HN LEU 40 13.53 +/- 0.53 0.005% * 0.1974% (0.84 0.02 0.02) = 0.000% QG LYS+ 66 - HN LEU 40 12.58 +/- 0.72 0.008% * 0.0657% (0.28 0.02 0.02) = 0.000% HB3 LEU 115 - HN LEU 40 17.33 +/- 0.65 0.001% * 0.2181% (0.92 0.02 0.02) = 0.000% HG LEU 115 - HN LEU 40 18.85 +/- 0.83 0.001% * 0.1974% (0.84 0.02 0.02) = 0.000% Distance limit 3.23 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 = 0.299, support = 3.6, residual support = 22.6: QG2 THR 39 - HN LEU 40 2.27 +/- 0.23 97.707% * 39.0486% (0.28 3.67 23.42) = 96.637% kept QB ALA 34 - HN LEU 40 4.50 +/- 0.27 2.256% * 58.8512% (0.90 1.71 0.02) = 3.363% kept HG3 LYS+ 38 - HN LEU 40 8.75 +/- 0.12 0.035% * 0.4027% (0.53 0.02 0.02) = 0.000% QG2 ILE 56 - HN LEU 40 16.42 +/- 0.51 0.001% * 0.5558% (0.73 0.02 0.02) = 0.000% QG2 THR 23 - HN LEU 40 19.19 +/- 0.55 0.000% * 0.7586% (0.99 0.02 0.02) = 0.000% QG2 THR 77 - HN LEU 40 18.27 +/- 0.32 0.000% * 0.1704% (0.22 0.02 0.02) = 0.000% QB ALA 91 - HN LEU 40 21.78 +/- 1.21 0.000% * 0.2128% (0.28 0.02 0.02) = 0.000% Distance limit 3.61 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 = 0.843, support = 1.46, residual support = 30.9: QG1 VAL 70 - HN LEU 40 3.69 +/- 0.47 89.704% * 62.7623% (0.84 1.50 32.65) = 94.698% kept QD1 LEU 71 - HN LEU 40 6.29 +/- 1.12 9.150% * 34.3535% (0.98 0.70 0.02) = 5.287% kept QD1 LEU 123 - HN LEU 40 10.25 +/- 1.14 0.393% * 0.9820% (0.98 0.02 0.02) = 0.006% HB3 LEU 104 - HN LEU 40 9.82 +/- 0.35 0.319% * 0.9248% (0.92 0.02 0.02) = 0.005% QG1 VAL 18 - HN LEU 40 11.38 +/- 1.26 0.164% * 0.7275% (0.73 0.02 0.02) = 0.002% HB3 LEU 63 - HN LEU 40 10.13 +/- 0.71 0.270% * 0.2498% (0.25 0.02 0.02) = 0.001% Distance limit 3.97 A violated in 0 structures by 0.06 A, kept. Peak 1040 (0.97, 8.88, 128.13 ppm): 7 chemical-shift based assignments, quality = 0.543, support = 4.76, residual support = 95.7: QD2 LEU 40 - HN LEU 40 4.09 +/- 0.15 83.354% * 77.3164% (0.53 4.93 99.53) = 96.143% kept QD2 LEU 71 - HN LEU 40 5.75 +/- 0.62 12.571% * 20.4522% (0.98 0.70 0.02) = 3.835% kept QD1 LEU 67 - HN LEU 40 7.27 +/- 1.01 3.506% * 0.3377% (0.57 0.02 0.02) = 0.018% QG2 ILE 119 - HN LEU 40 11.30 +/- 0.65 0.206% * 0.4558% (0.76 0.02 0.02) = 0.001% QD1 ILE 103 - HN LEU 40 11.96 +/- 0.68 0.151% * 0.5506% (0.92 0.02 0.02) = 0.001% QG2 ILE 103 - HN LEU 40 11.34 +/- 0.37 0.198% * 0.4097% (0.69 0.02 0.02) = 0.001% HG3 LYS+ 74 - HN LEU 40 17.73 +/- 1.05 0.014% * 0.4776% (0.80 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.03 A, kept. Peak 1041 (0.20, 8.88, 128.13 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 5.93, residual support = 32.7: QG2 VAL 70 - HN LEU 40 3.83 +/- 0.24 100.000% *100.0000% (0.57 5.93 32.65) = 100.000% kept Distance limit 4.27 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 = 0.235, support = 1.96, residual support = 9.85: HA ALA 34 - HN THR 39 2.58 +/- 0.28 99.394% * 20.7326% (0.22 1.96 10.06) = 97.857% kept HA GLU- 36 - HN THR 39 6.26 +/- 0.11 0.594% * 75.9628% (0.80 2.00 0.02) = 2.143% kept HA ASN 28 - HN THR 39 12.45 +/- 0.46 0.009% * 0.3569% (0.38 0.02 0.02) = 0.000% HA ALA 124 - HN THR 39 16.00 +/- 1.50 0.003% * 0.9177% (0.97 0.02 0.02) = 0.000% HA LEU 115 - HN THR 39 20.61 +/- 0.51 0.000% * 0.3244% (0.34 0.02 0.02) = 0.000% HA LYS+ 81 - HN THR 39 25.13 +/- 0.43 0.000% * 0.8528% (0.90 0.02 0.02) = 0.000% HA ARG+ 54 - HN THR 39 27.71 +/- 0.79 0.000% * 0.8528% (0.90 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1043 (4.42, 7.75, 114.55 ppm): 8 chemical-shift based assignments, quality = 0.865, support = 2.69, residual support = 6.12: HA SER 37 - HN THR 39 4.15 +/- 0.04 85.517% * 52.0416% (0.90 2.62 3.63) = 87.404% kept HA LEU 40 - HN THR 39 5.61 +/- 0.06 13.971% * 45.8958% (0.65 3.20 23.42) = 12.593% kept HA GLU- 15 - HN THR 39 12.88 +/- 1.94 0.182% * 0.3701% (0.84 0.02 0.02) = 0.001% HA VAL 42 - HN THR 39 10.96 +/- 0.18 0.252% * 0.1511% (0.34 0.02 0.02) = 0.001% HA SER 13 - HN THR 39 17.02 +/- 2.89 0.037% * 0.3701% (0.84 0.02 0.02) = 0.000% HA GLN 17 - HN THR 39 15.66 +/- 1.17 0.034% * 0.3974% (0.90 0.02 0.02) = 0.000% HA PRO 58 - HN THR 39 22.00 +/- 0.48 0.004% * 0.3548% (0.80 0.02 0.02) = 0.000% HA THR 46 - HN THR 39 23.53 +/- 0.24 0.003% * 0.4191% (0.95 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1044 (3.84, 7.75, 114.55 ppm): 8 chemical-shift based assignments, quality = 0.383, support = 3.35, residual support = 29.5: O HB THR 39 - HN THR 39 2.62 +/- 0.14 60.676% * 68.3904% (0.41 3.65 36.32) = 79.054% kept HB3 SER 37 - HN THR 39 2.82 +/- 0.19 39.297% * 27.9787% (0.28 2.21 3.63) = 20.946% kept HA GLN 30 - HN THR 39 9.73 +/- 0.34 0.024% * 0.8623% (0.95 0.02 0.02) = 0.000% QB SER 13 - HN THR 39 15.34 +/- 2.94 0.003% * 0.4087% (0.45 0.02 0.02) = 0.000% HB3 SER 82 - HN THR 39 22.93 +/- 0.67 0.000% * 0.6967% (0.76 0.02 0.02) = 0.000% HB2 CYS 53 - HN THR 39 26.61 +/- 0.86 0.000% * 0.5161% (0.57 0.02 0.02) = 0.000% HA ILE 89 - HN THR 39 24.55 +/- 0.81 0.000% * 0.2535% (0.28 0.02 0.02) = 0.000% HD3 PRO 52 - HN THR 39 30.98 +/- 0.90 0.000% * 0.8936% (0.98 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 1045 (1.27, 7.75, 114.55 ppm): 7 chemical-shift based assignments, quality = 0.751, support = 3.26, residual support = 22.9: QB ALA 34 - HN THR 39 3.67 +/- 0.15 46.446% * 22.7410% (1.00 2.00 10.06) = 45.314% kept QG2 THR 39 - HN THR 39 3.64 +/- 0.06 48.671% * 20.6023% (0.49 3.71 36.32) = 43.019% kept HG3 LYS+ 38 - HN THR 39 5.40 +/- 0.33 4.848% * 56.0925% (0.76 6.44 22.95) = 11.667% kept HG13 ILE 19 - HN THR 39 12.85 +/- 0.81 0.028% * 0.0451% (0.20 0.02 0.02) = 0.000% QG2 THR 23 - HN THR 39 18.40 +/- 0.55 0.003% * 0.1977% (0.87 0.02 0.02) = 0.000% QG2 ILE 56 - HN THR 39 19.10 +/- 0.61 0.002% * 0.2104% (0.92 0.02 0.02) = 0.000% QB ALA 91 - HN THR 39 23.43 +/- 1.06 0.001% * 0.1109% (0.49 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1046 (3.79, 7.88, 117.58 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 6.07, residual support = 213.1: O HA LYS+ 38 - HN LYS+ 38 2.21 +/- 0.01 99.277% * 99.2577% (0.80 6.07 213.06) = 99.998% kept HA GLU- 100 - HN LYS+ 38 5.43 +/- 0.93 0.723% * 0.2311% (0.57 0.02 0.02) = 0.002% HA VAL 24 - HN LYS+ 38 18.42 +/- 0.47 0.000% * 0.1135% (0.28 0.02 0.02) = 0.000% HA VAL 83 - HN LYS+ 38 20.80 +/- 0.45 0.000% * 0.2147% (0.53 0.02 0.02) = 0.000% HD2 PRO 58 - HN LYS+ 38 27.03 +/- 0.32 0.000% * 0.1830% (0.45 0.02 0.02) = 0.000% Distance limit 2.89 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 = 213.1: O HB2 LYS+ 38 - HN LYS+ 38 3.53 +/- 0.06 99.877% * 99.1614% (1.00 5.63 213.06) = 100.000% kept HG3 GLU- 29 - HN LYS+ 38 14.96 +/- 0.57 0.018% * 0.2557% (0.73 0.02 0.02) = 0.000% HB VAL 70 - HN LYS+ 38 12.33 +/- 0.49 0.057% * 0.0697% (0.20 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LYS+ 38 13.69 +/- 0.59 0.031% * 0.1201% (0.34 0.02 0.02) = 0.000% QG GLN 17 - HN LYS+ 38 16.29 +/- 1.62 0.013% * 0.0878% (0.25 0.02 0.02) = 0.000% HB2 GLU- 25 - HN LYS+ 38 19.18 +/- 0.40 0.004% * 0.1201% (0.34 0.02 0.02) = 0.000% HB2 GLN 90 - HN LYS+ 38 30.12 +/- 0.60 0.000% * 0.1853% (0.53 0.02 0.02) = 0.000% Distance limit 3.90 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 = 213.1: O HB3 LYS+ 38 - HN LYS+ 38 3.97 +/- 0.03 95.148% * 97.9178% (0.90 5.20 213.06) = 99.995% kept QB LYS+ 33 - HN LYS+ 38 6.63 +/- 0.39 4.687% * 0.0830% (0.20 0.02 0.02) = 0.004% HB3 GLN 30 - HN LYS+ 38 11.89 +/- 0.51 0.138% * 0.4158% (0.99 0.02 0.02) = 0.001% QB LYS+ 106 - HN LYS+ 38 17.51 +/- 0.53 0.013% * 0.1431% (0.34 0.02 0.02) = 0.000% HG3 MET 11 - HN LYS+ 38 21.79 +/- 3.86 0.008% * 0.0934% (0.22 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 38 26.38 +/- 0.58 0.001% * 0.3763% (0.90 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 38 28.02 +/- 0.89 0.001% * 0.4158% (0.99 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 38 26.92 +/- 0.31 0.001% * 0.3206% (0.76 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 38 24.71 +/- 0.45 0.002% * 0.1295% (0.31 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 38 30.14 +/- 0.68 0.001% * 0.1046% (0.25 0.02 0.02) = 0.000% Distance limit 4.22 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 = 213.1: HG2 LYS+ 38 - HN LYS+ 38 2.54 +/- 0.18 99.882% * 98.4024% (0.65 5.85 213.06) = 100.000% kept HG2 LYS+ 99 - HN LYS+ 38 8.30 +/- 0.39 0.091% * 0.2735% (0.53 0.02 0.02) = 0.000% HB2 LEU 31 - HN LYS+ 38 10.20 +/- 0.36 0.026% * 0.1157% (0.22 0.02 0.02) = 0.000% QG2 THR 77 - HN LYS+ 38 20.83 +/- 0.33 0.000% * 0.4918% (0.95 0.02 0.02) = 0.000% QB ALA 88 - HN LYS+ 38 22.62 +/- 0.47 0.000% * 0.4918% (0.95 0.02 0.02) = 0.000% QG2 THR 23 - HN LYS+ 38 18.89 +/- 0.54 0.001% * 0.0802% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LYS+ 38 29.19 +/- 0.71 0.000% * 0.1445% (0.28 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1050 (2.18, 7.75, 114.55 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.49, residual support = 22.9: HB2 LYS+ 38 - HN THR 39 4.06 +/- 0.04 99.210% * 99.1397% (1.00 5.49 22.95) = 99.999% kept HB VAL 70 - HN THR 39 9.62 +/- 0.50 0.599% * 0.0715% (0.20 0.02 0.02) = 0.000% HG3 GLU- 29 - HN THR 39 15.09 +/- 0.67 0.040% * 0.2623% (0.73 0.02 0.02) = 0.000% HB3 GLU- 29 - HN THR 39 13.61 +/- 0.53 0.072% * 0.1232% (0.34 0.02 0.02) = 0.000% QG GLN 17 - HN THR 39 14.34 +/- 1.56 0.069% * 0.0901% (0.25 0.02 0.02) = 0.000% HB2 GLU- 25 - HN THR 39 19.13 +/- 0.39 0.009% * 0.1232% (0.34 0.02 0.02) = 0.000% HB2 GLN 90 - HN THR 39 29.03 +/- 0.61 0.001% * 0.1900% (0.53 0.02 0.02) = 0.000% Distance limit 4.82 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 = 3.41, residual support = 25.1: O HB3 SER 37 - HN SER 37 2.46 +/- 0.09 97.866% * 97.1814% (0.99 3.41 25.12) = 99.987% kept HB THR 39 - HN SER 37 4.71 +/- 0.18 2.071% * 0.5701% (0.99 0.02 3.63) = 0.012% HA GLN 30 - HN SER 37 8.60 +/- 0.34 0.058% * 0.1138% (0.20 0.02 0.02) = 0.000% QB SER 13 - HN SER 37 15.00 +/- 3.14 0.005% * 0.5638% (0.98 0.02 0.02) = 0.000% HB THR 118 - HN SER 37 22.09 +/- 0.51 0.000% * 0.4177% (0.73 0.02 0.02) = 0.000% HB3 SER 82 - HN SER 37 22.39 +/- 0.68 0.000% * 0.4396% (0.76 0.02 0.02) = 0.000% HA ILE 89 - HN SER 37 25.49 +/- 0.76 0.000% * 0.5701% (0.99 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 37 32.53 +/- 0.99 0.000% * 0.1434% (0.25 0.02 0.02) = 0.000% Distance limit 3.48 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 = 3.72, residual support = 18.8: QB GLU- 36 - HN SER 37 3.41 +/- 0.28 98.582% * 98.3052% (1.00 3.72 18.78) = 99.998% kept HG3 GLU- 100 - HN SER 37 7.89 +/- 1.38 1.324% * 0.0925% (0.18 0.02 0.02) = 0.001% HB3 GLU- 29 - HN SER 37 11.94 +/- 0.71 0.062% * 0.4584% (0.87 0.02 0.02) = 0.000% HG3 GLU- 29 - HN SER 37 13.34 +/- 0.58 0.031% * 0.2572% (0.49 0.02 0.02) = 0.000% HB3 GLU- 79 - HN SER 37 23.18 +/- 0.73 0.001% * 0.5237% (0.99 0.02 0.02) = 0.000% HB2 GLN 90 - HN SER 37 29.69 +/- 0.66 0.000% * 0.3630% (0.69 0.02 0.02) = 0.000% Distance limit 3.47 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 = 4.16, residual support = 8.54: HG2 LYS+ 38 - HN SER 37 4.58 +/- 0.08 98.901% * 97.0941% (0.38 4.16 8.54) = 99.996% kept HG2 LYS+ 99 - HN SER 37 9.86 +/- 0.47 1.048% * 0.3458% (0.28 0.02 0.02) = 0.004% QG2 THR 77 - HN SER 37 20.30 +/- 0.37 0.013% * 1.2327% (0.99 0.02 0.02) = 0.000% QG2 THR 23 - HN SER 37 17.61 +/- 0.63 0.032% * 0.4242% (0.34 0.02 0.02) = 0.000% QB ALA 88 - HN SER 37 22.64 +/- 0.46 0.007% * 0.9031% (0.73 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.18 A, kept. Peak 1054 (2.93, 7.76, 119.36 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 6.05, residual support = 45.7: HB2 ASN 35 - HN GLU- 36 3.47 +/- 0.08 91.182% * 97.9496% (0.65 6.05 45.75) = 99.957% kept QE LYS+ 33 - HN GLU- 36 5.60 +/- 0.88 8.713% * 0.4340% (0.87 0.02 0.02) = 0.042% HB2 ASN 28 - HN GLU- 36 10.90 +/- 0.39 0.099% * 0.4733% (0.95 0.02 0.02) = 0.001% HB2 ASP- 86 - HN GLU- 36 18.96 +/- 0.52 0.004% * 0.4733% (0.95 0.02 0.02) = 0.000% QE LYS+ 65 - HN GLU- 36 20.89 +/- 1.22 0.002% * 0.4992% (1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HN GLU- 36 26.77 +/- 0.62 0.000% * 0.1707% (0.34 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.01 A, kept. Peak 1055 (2.47, 7.76, 119.36 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.84, residual support = 82.9: HG2 GLU- 36 - HN GLU- 36 3.13 +/- 0.45 99.989% * 99.4335% (0.97 4.84 82.93) = 100.000% kept HG3 MET 96 - HN GLU- 36 15.50 +/- 0.49 0.010% * 0.3410% (0.80 0.02 0.02) = 0.000% HB3 ASP- 62 - HN GLU- 36 23.86 +/- 0.53 0.001% * 0.1598% (0.38 0.02 0.02) = 0.000% HG3 GLN 116 - HN GLU- 36 28.75 +/- 0.59 0.000% * 0.0657% (0.15 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.03 A, kept. Peak 1056 (2.14, 7.76, 119.36 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 7.31, residual support = 82.9: O QB GLU- 36 - HN GLU- 36 2.14 +/- 0.08 99.951% * 99.1707% (0.90 7.31 82.93) = 100.000% kept HG3 GLU- 100 - HN GLU- 36 8.83 +/- 1.43 0.035% * 0.1135% (0.38 0.02 0.02) = 0.000% HB3 GLU- 29 - HN GLU- 36 10.36 +/- 0.70 0.009% * 0.1834% (0.61 0.02 0.02) = 0.000% HG3 GLU- 29 - HN GLU- 36 11.53 +/- 0.53 0.004% * 0.0754% (0.25 0.02 0.02) = 0.000% HB3 GLU- 79 - HN GLU- 36 22.02 +/- 0.69 0.000% * 0.2860% (0.95 0.02 0.02) = 0.000% HB VAL 24 - HN GLU- 36 17.44 +/- 0.45 0.000% * 0.0467% (0.15 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLU- 36 28.56 +/- 0.75 0.000% * 0.1243% (0.41 0.02 0.02) = 0.000% Distance limit 2.96 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 = 4.84, residual support = 82.9: HG3 GLU- 36 - HN GLU- 36 3.95 +/- 0.06 99.577% * 97.3159% (0.65 4.84 82.93) = 99.999% kept QG GLU- 15 - HN GLU- 36 11.84 +/- 2.02 0.251% * 0.2787% (0.45 0.02 0.02) = 0.001% QB MET 11 - HN GLU- 36 18.22 +/- 3.78 0.030% * 0.5576% (0.90 0.02 0.02) = 0.000% QG GLU- 14 - HN GLU- 36 14.96 +/- 2.69 0.083% * 0.1919% (0.31 0.02 0.02) = 0.000% HB3 PHE 72 - HN GLU- 36 14.73 +/- 0.70 0.039% * 0.1550% (0.25 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLU- 36 17.84 +/- 0.35 0.012% * 0.2121% (0.34 0.02 0.02) = 0.000% HB2 GLU- 79 - HN GLU- 36 22.81 +/- 0.74 0.003% * 0.3026% (0.49 0.02 0.02) = 0.000% QG GLU- 114 - HN GLU- 36 24.37 +/- 0.81 0.002% * 0.3520% (0.57 0.02 0.02) = 0.000% HG2 MET 92 - HN GLU- 36 29.03 +/- 1.18 0.001% * 0.4022% (0.65 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 36 24.62 +/- 1.38 0.002% * 0.1230% (0.20 0.02 0.02) = 0.000% HG2 PRO 52 - HN GLU- 36 30.24 +/- 1.26 0.001% * 0.1089% (0.18 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.06 A, kept. Peak 1058 (3.55, 6.53, 110.12 ppm): 3 chemical-shift based assignments, quality = 0.228, support = 0.02, residual support = 0.02: HA2 GLY 101 - HD22 ASN 35 5.64 +/- 2.30 96.861% * 14.8773% (0.20 0.02 0.02) = 91.515% kept HB2 TRP 27 - HD22 ASN 35 13.00 +/- 1.60 3.089% * 42.5614% (0.57 0.02 0.02) = 8.348% kept HD2 PRO 93 - HD22 ASN 35 25.90 +/- 1.66 0.051% * 42.5614% (0.57 0.02 0.02) = 0.137% Distance limit 4.67 A violated in 11 structures by 1.36 A, eliminated. Peak unassigned. Peak 1059 (2.94, 6.53, 110.12 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 3.59, residual support = 53.9: O HB2 ASN 35 - HD22 ASN 35 3.76 +/- 0.24 98.940% * 97.2757% (0.76 3.59 53.95) = 99.994% kept QE LYS+ 33 - HD22 ASN 35 10.14 +/- 1.40 0.629% * 0.5426% (0.76 0.02 0.70) = 0.004% HB2 ASN 28 - HD22 ASN 35 10.24 +/- 1.13 0.397% * 0.6158% (0.87 0.02 0.02) = 0.003% HB2 ASP- 86 - HD22 ASN 35 15.33 +/- 1.40 0.031% * 0.7037% (0.99 0.02 0.02) = 0.000% QE LYS+ 65 - HD22 ASN 35 23.45 +/- 1.51 0.002% * 0.6852% (0.96 0.02 0.02) = 0.000% HB2 ASP- 78 - HD22 ASN 35 25.93 +/- 1.56 0.001% * 0.1770% (0.25 0.02 0.02) = 0.000% Distance limit 4.30 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 = 1.75, residual support = 7.55: HA GLN 32 - HD21 ASN 35 3.41 +/- 0.51 98.072% * 91.2785% (0.76 1.75 7.55) = 99.979% kept HA LYS+ 33 - HD21 ASN 35 7.04 +/- 0.60 1.453% * 0.9368% (0.69 0.02 0.70) = 0.015% HA GLU- 29 - HD21 ASN 35 8.63 +/- 0.72 0.419% * 1.1391% (0.83 0.02 0.02) = 0.005% HA VAL 70 - HD21 ASN 35 12.83 +/- 1.22 0.040% * 0.5118% (0.38 0.02 0.02) = 0.000% HA VAL 18 - HD21 ASN 35 17.19 +/- 1.37 0.007% * 1.1829% (0.87 0.02 0.02) = 0.000% HB2 SER 82 - HD21 ASN 35 17.69 +/- 1.00 0.006% * 1.2589% (0.92 0.02 0.02) = 0.000% HA ALA 88 - HD21 ASN 35 21.62 +/- 1.08 0.002% * 1.0920% (0.80 0.02 0.02) = 0.000% HA SER 48 - HD21 ASN 35 28.01 +/- 1.42 0.000% * 1.3161% (0.96 0.02 0.02) = 0.000% HA GLN 116 - HD21 ASN 35 25.37 +/- 1.40 0.001% * 0.5118% (0.38 0.02 0.02) = 0.000% HD2 PRO 52 - HD21 ASN 35 29.37 +/- 1.98 0.000% * 0.7721% (0.57 0.02 0.02) = 0.000% Distance limit 4.45 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 = 3.59, residual support = 53.9: O HB2 ASN 35 - HD21 ASN 35 2.78 +/- 0.50 99.113% * 96.3151% (0.61 3.59 53.95) = 99.993% kept QE LYS+ 33 - HD21 ASN 35 8.84 +/- 1.52 0.698% * 0.7943% (0.90 0.02 0.70) = 0.006% HB2 ASN 28 - HD21 ASN 35 9.12 +/- 0.81 0.182% * 0.8548% (0.96 0.02 0.02) = 0.002% HB2 ASP- 86 - HD21 ASN 35 15.36 +/- 0.99 0.006% * 0.8176% (0.92 0.02 0.02) = 0.000% QE LYS+ 65 - HD21 ASN 35 22.78 +/- 1.52 0.001% * 0.8857% (1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HD21 ASN 35 25.30 +/- 1.24 0.000% * 0.3324% (0.38 0.02 0.02) = 0.000% Distance limit 3.99 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 = 0.669, support = 3.98, residual support = 39.5: O HA GLN 32 - HN GLN 32 2.74 +/- 0.03 84.034% * 34.8309% (0.65 4.16 43.11) = 90.691% kept HA GLU- 29 - HN GLN 32 3.72 +/- 0.21 14.195% * 15.1466% (0.92 1.27 0.11) = 6.662% kept HA LYS+ 33 - HN GLN 32 5.24 +/- 0.09 1.753% * 48.7465% (0.80 4.71 13.68) = 2.647% kept HA VAL 18 - HN GLN 32 13.93 +/- 0.61 0.005% * 0.2448% (0.95 0.02 0.02) = 0.000% HA VAL 70 - HN GLN 32 12.66 +/- 0.51 0.009% * 0.1259% (0.49 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 32 14.98 +/- 0.91 0.003% * 0.2536% (0.98 0.02 0.02) = 0.000% HA ALA 88 - HN GLN 32 20.59 +/- 0.64 0.000% * 0.1777% (0.69 0.02 0.02) = 0.000% HA SER 48 - HN GLN 32 24.41 +/- 0.78 0.000% * 0.2321% (0.90 0.02 0.02) = 0.000% HA GLN 116 - HN GLN 32 25.00 +/- 0.63 0.000% * 0.1259% (0.49 0.02 0.02) = 0.000% HD2 PRO 52 - HN GLN 32 27.02 +/- 1.34 0.000% * 0.1160% (0.45 0.02 0.02) = 0.000% Distance limit 3.18 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 = 5.87, residual support = 155.7: O HA LYS+ 33 - HN LYS+ 33 2.83 +/- 0.03 96.816% * 98.0900% (0.87 5.87 155.75) = 99.991% kept HA GLU- 29 - HN LYS+ 33 5.16 +/- 0.40 2.942% * 0.2800% (0.73 0.02 0.02) = 0.009% HB2 SER 37 - HN LYS+ 33 8.15 +/- 0.49 0.191% * 0.1877% (0.49 0.02 0.02) = 0.000% HA VAL 70 - HN LYS+ 33 10.93 +/- 0.58 0.031% * 0.3856% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HN LYS+ 33 12.76 +/- 0.56 0.012% * 0.2649% (0.69 0.02 0.02) = 0.000% HB2 SER 82 - HN LYS+ 33 17.31 +/- 0.94 0.002% * 0.2339% (0.61 0.02 0.02) = 0.000% HA1 GLY 16 - HN LYS+ 33 15.22 +/- 1.49 0.005% * 0.0763% (0.20 0.02 0.02) = 0.000% HA GLN 116 - HN LYS+ 33 24.40 +/- 0.54 0.000% * 0.3856% (1.00 0.02 0.02) = 0.000% HA SER 48 - HN LYS+ 33 25.23 +/- 0.79 0.000% * 0.0961% (0.25 0.02 0.02) = 0.000% Distance limit 3.18 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 = 0.664, support = 2.21, residual support = 9.91: HA THR 26 - HN GLU- 29 3.19 +/- 0.13 55.682% * 40.5067% (0.95 1.01 1.93) = 62.752% kept O HA ASN 28 - HN GLU- 29 3.61 +/- 0.03 26.344% * 37.3225% (0.18 5.02 31.70) = 27.355% kept HA GLU- 25 - HN GLU- 29 3.90 +/- 0.22 17.916% * 19.8467% (0.22 2.10 0.23) = 9.893% kept HA ALA 34 - HN GLU- 29 11.34 +/- 0.17 0.027% * 0.2620% (0.31 0.02 0.02) = 0.000% HA ILE 19 - HN GLU- 29 11.98 +/- 0.52 0.020% * 0.3489% (0.41 0.02 0.02) = 0.000% HA1 GLY 101 - HN GLU- 29 14.25 +/- 2.10 0.009% * 0.4131% (0.49 0.02 0.02) = 0.000% HA CYS 53 - HN GLU- 29 22.89 +/- 0.85 0.000% * 0.5830% (0.69 0.02 0.02) = 0.000% HA GLU- 114 - HN GLU- 29 27.58 +/- 0.59 0.000% * 0.5491% (0.65 0.02 0.02) = 0.000% HA LEU 115 - HN GLU- 29 23.63 +/- 0.51 0.000% * 0.1680% (0.20 0.02 0.02) = 0.000% Distance limit 3.58 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 = 4.0, residual support = 101.3: O HB2 ASN 28 - HD22 ASN 28 3.50 +/- 0.21 99.087% * 98.0326% (0.95 4.00 101.29) = 99.996% kept HB2 ASP- 86 - HD22 ASN 28 8.63 +/- 0.61 0.607% * 0.4899% (0.95 0.02 0.02) = 0.003% QE LYS+ 33 - HD22 ASN 28 10.89 +/- 1.70 0.163% * 0.4492% (0.87 0.02 0.02) = 0.001% HB2 ASN 35 - HD22 ASN 28 10.76 +/- 0.85 0.130% * 0.3350% (0.65 0.02 0.02) = 0.000% HB2 ASP- 78 - HD22 ASN 28 16.47 +/- 0.59 0.010% * 0.1766% (0.34 0.02 0.02) = 0.000% QE LYS+ 65 - HD22 ASN 28 21.36 +/- 1.42 0.002% * 0.5167% (1.00 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.02 A, kept. Peak 1066 (2.72, 7.18, 111.61 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 4.51, residual support = 162.1: O HG2 GLN 30 - HE21 GLN 30 3.62 +/- 0.30 99.697% * 99.2668% (0.61 4.51 162.08) = 99.998% kept HB3 ASN 28 - HE21 GLN 30 10.00 +/- 1.49 0.299% * 0.6061% (0.84 0.02 7.59) = 0.002% QE LYS+ 121 - HE21 GLN 30 20.73 +/- 1.53 0.004% * 0.1271% (0.18 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.02 A, kept. Peak 1067 (2.72, 6.64, 111.61 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 4.17, residual support = 162.1: O HG2 GLN 30 - HE22 GLN 30 2.91 +/- 0.47 99.786% * 99.2067% (0.61 4.17 162.08) = 99.999% kept HB3 ASN 28 - HE22 GLN 30 8.94 +/- 1.04 0.213% * 0.6558% (0.84 0.02 7.59) = 0.001% QE LYS+ 121 - HE22 GLN 30 20.69 +/- 1.46 0.001% * 0.1375% (0.18 0.02 0.02) = 0.000% Distance limit 4.32 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 = 101.3: O HB3 ASN 28 - HD22 ASN 28 3.29 +/- 0.41 99.250% * 98.7915% (0.90 3.83 101.29) = 99.996% kept HG2 GLN 30 - HD22 ASN 28 7.54 +/- 0.72 0.746% * 0.5744% (1.00 0.02 7.59) = 0.004% QE LYS+ 121 - HD22 ASN 28 22.29 +/- 1.13 0.001% * 0.4180% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HD22 ASN 28 20.65 +/- 0.91 0.002% * 0.2161% (0.38 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.01 A, kept. Peak 1069 (1.07, 6.97, 111.81 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 1.68, residual support = 14.0: QG2 VAL 24 - HD22 ASN 28 3.28 +/- 0.71 99.988% * 97.9601% (0.97 1.68 14.05) = 100.000% kept HG LEU 63 - HD22 ASN 28 19.96 +/- 1.03 0.003% * 1.0464% (0.87 0.02 0.02) = 0.000% QG1 VAL 107 - HD22 ASN 28 17.14 +/- 0.47 0.008% * 0.4527% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 112 - HD22 ASN 28 26.85 +/- 0.91 0.001% * 0.5408% (0.45 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.04 A, kept. Peak 1070 (4.01, 8.29, 121.00 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 6.18, residual support = 92.4: O HA GLU- 29 - HN GLU- 29 2.73 +/- 0.05 99.609% * 97.9211% (0.84 6.18 92.35) = 99.999% kept HA LYS+ 33 - HN GLU- 29 9.13 +/- 0.42 0.075% * 0.3589% (0.95 0.02 0.02) = 0.000% HA GLN 32 - HN GLU- 29 7.31 +/- 0.31 0.283% * 0.0585% (0.15 0.02 0.11) = 0.000% HB2 SER 82 - HN GLU- 29 11.61 +/- 0.85 0.019% * 0.2755% (0.73 0.02 0.02) = 0.000% HA VAL 18 - HN GLU- 29 14.21 +/- 0.64 0.005% * 0.3038% (0.80 0.02 0.02) = 0.000% HA VAL 70 - HN GLU- 29 15.87 +/- 0.48 0.003% * 0.3719% (0.98 0.02 0.02) = 0.000% HB2 SER 37 - HN GLU- 29 14.72 +/- 0.45 0.004% * 0.1424% (0.38 0.02 0.02) = 0.000% HA ALA 88 - HN GLU- 29 18.85 +/- 0.42 0.001% * 0.0664% (0.18 0.02 0.02) = 0.000% HA SER 48 - HN GLU- 29 21.56 +/- 0.86 0.000% * 0.1294% (0.34 0.02 0.02) = 0.000% HA GLN 116 - HN GLU- 29 26.39 +/- 0.59 0.000% * 0.3719% (0.98 0.02 0.02) = 0.000% Distance limit 3.49 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 = 5.67, residual support = 31.7: HB2 ASN 28 - HN GLU- 29 2.63 +/- 0.20 99.726% * 98.6289% (0.97 5.67 31.70) = 99.999% kept QE LYS+ 33 - HN GLU- 29 8.33 +/- 1.71 0.232% * 0.3234% (0.90 0.02 0.02) = 0.001% HB2 ASN 35 - HN GLU- 29 10.25 +/- 0.69 0.033% * 0.2187% (0.61 0.02 0.02) = 0.000% HB2 ASP- 86 - HN GLU- 29 12.84 +/- 0.43 0.008% * 0.3329% (0.92 0.02 0.02) = 0.000% QE LYS+ 65 - HN GLU- 29 20.75 +/- 1.63 0.001% * 0.3607% (1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HN GLU- 29 18.32 +/- 0.62 0.001% * 0.1354% (0.38 0.02 0.02) = 0.000% Distance limit 3.57 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 = 0.697, support = 5.42, residual support = 30.2: HB3 ASN 28 - HN GLU- 29 3.93 +/- 0.17 78.212% * 48.2890% (0.65 5.69 31.70) = 77.169% kept HG2 GLN 30 - HN GLU- 29 5.07 +/- 0.63 21.784% * 51.2932% (0.87 4.51 25.30) = 22.831% kept HB3 HIS 122 - HN GLU- 29 21.71 +/- 0.68 0.003% * 0.1697% (0.65 0.02 0.02) = 0.000% QE LYS+ 121 - HN GLU- 29 24.09 +/- 1.16 0.002% * 0.2482% (0.95 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.01 A, kept. Peak 1073 (2.42, 8.29, 121.00 ppm): 6 chemical-shift based assignments, quality = 0.566, support = 5.57, residual support = 92.3: HG2 GLU- 29 - HN GLU- 29 3.46 +/- 0.52 90.333% * 97.8242% (0.57 5.57 92.35) = 99.981% kept QG GLN 32 - HN GLU- 29 6.02 +/- 1.13 9.599% * 0.1725% (0.28 0.02 0.11) = 0.019% HB3 ASP- 86 - HN GLU- 29 12.72 +/- 0.51 0.050% * 0.2551% (0.41 0.02 0.02) = 0.000% HB3 PHE 45 - HN GLU- 29 15.59 +/- 0.45 0.014% * 0.6150% (0.99 0.02 0.02) = 0.000% HB VAL 107 - HN GLU- 29 20.92 +/- 0.45 0.002% * 0.5183% (0.84 0.02 0.02) = 0.000% QE LYS+ 112 - HN GLU- 29 24.21 +/- 0.69 0.001% * 0.6150% (0.99 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.07 A, kept. Peak 1075 (4.15, 8.31, 118.54 ppm): 16 chemical-shift based assignments, quality = 0.708, support = 3.34, residual support = 6.67: HA THR 26 - HN GLN 30 3.92 +/- 0.29 46.146% * 45.2091% (0.97 1.90 5.76) = 50.208% kept HA ASN 28 - HN GLN 30 4.01 +/- 0.12 39.064% * 52.9515% (0.45 4.79 7.59) = 49.780% kept HA1 GLY 101 - HN LYS+ 99 4.88 +/- 0.50 14.043% * 0.0271% (0.05 0.02 1.43) = 0.009% HA ALA 34 - HN GLN 30 9.15 +/- 0.25 0.279% * 0.3193% (0.65 0.02 0.11) = 0.002% HA1 GLY 101 - HN GLN 30 13.21 +/- 2.07 0.041% * 0.4122% (0.84 0.02 0.02) = 0.000% HA ILE 19 - HN GLN 30 9.92 +/- 0.38 0.178% * 0.0761% (0.15 0.02 14.95) = 0.000% HA ALA 34 - HN LYS+ 99 9.71 +/- 0.28 0.193% * 0.0210% (0.04 0.02 0.02) = 0.000% HA LEU 115 - HN GLN 30 21.75 +/- 0.54 0.002% * 0.2402% (0.49 0.02 0.02) = 0.000% HA ASN 28 - HN LYS+ 99 13.66 +/- 0.61 0.025% * 0.0145% (0.03 0.02 0.02) = 0.000% HA CYS 53 - HN GLN 30 21.58 +/- 0.94 0.002% * 0.1683% (0.34 0.02 0.02) = 0.000% HA GLU- 114 - HN GLN 30 25.80 +/- 0.65 0.001% * 0.4668% (0.95 0.02 0.02) = 0.000% HA GLU- 114 - HN LYS+ 99 17.01 +/- 0.53 0.007% * 0.0307% (0.06 0.02 0.02) = 0.000% HA LEU 115 - HN LYS+ 99 15.20 +/- 0.40 0.013% * 0.0158% (0.03 0.02 0.02) = 0.000% HA THR 26 - HN LYS+ 99 18.82 +/- 0.54 0.004% * 0.0313% (0.06 0.02 0.02) = 0.000% HA ILE 19 - HN LYS+ 99 18.83 +/- 0.58 0.004% * 0.0050% (0.01 0.02 0.02) = 0.000% HA CYS 53 - HN LYS+ 99 22.08 +/- 0.60 0.001% * 0.0111% (0.02 0.02 0.02) = 0.000% Distance limit 4.15 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 = 6.03, residual support = 25.3: O HA GLU- 29 - HN GLN 30 3.56 +/- 0.03 95.935% * 97.8051% (1.00 6.03 25.30) = 99.993% kept HA LYS+ 33 - HN GLN 30 7.52 +/- 0.32 1.133% * 0.3186% (0.98 0.02 0.02) = 0.004% HA GLN 32 - HN GLN 30 6.66 +/- 0.20 2.288% * 0.1220% (0.38 0.02 1.69) = 0.003% HA VAL 18 - HN GLN 30 11.76 +/- 0.56 0.078% * 0.3222% (0.99 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 30 13.20 +/- 0.93 0.041% * 0.3137% (0.97 0.02 0.02) = 0.000% HA VAL 70 - HN GLN 30 13.28 +/- 0.45 0.037% * 0.2484% (0.76 0.02 0.02) = 0.000% HA VAL 70 - HN LYS+ 99 9.68 +/- 0.49 0.252% * 0.0163% (0.05 0.02 0.02) = 0.000% HB2 SER 37 - HN GLN 30 12.59 +/- 0.49 0.051% * 0.0502% (0.15 0.02 0.02) = 0.000% HA LYS+ 33 - HN LYS+ 99 13.74 +/- 0.51 0.030% * 0.0209% (0.06 0.02 0.02) = 0.000% HA GLN 32 - HN LYS+ 99 12.28 +/- 1.02 0.070% * 0.0080% (0.02 0.02 0.02) = 0.000% HA ALA 88 - HN GLN 30 19.45 +/- 0.55 0.004% * 0.1336% (0.41 0.02 0.02) = 0.000% HA SER 48 - HN GLN 30 21.13 +/- 0.81 0.002% * 0.2103% (0.65 0.02 0.02) = 0.000% HA GLN 116 - HN GLN 30 24.21 +/- 0.59 0.001% * 0.2484% (0.76 0.02 0.02) = 0.000% HA GLU- 29 - HN LYS+ 99 16.59 +/- 0.69 0.010% * 0.0213% (0.07 0.02 0.02) = 0.000% HA VAL 18 - HN LYS+ 99 16.58 +/- 0.61 0.010% * 0.0212% (0.07 0.02 0.02) = 0.000% HB2 SER 37 - HN LYS+ 99 12.79 +/- 0.33 0.045% * 0.0033% (0.01 0.02 0.02) = 0.000% HA GLN 116 - HN LYS+ 99 17.59 +/- 0.48 0.007% * 0.0163% (0.05 0.02 0.02) = 0.000% HD2 PRO 52 - HN GLN 30 24.52 +/- 1.20 0.001% * 0.0724% (0.22 0.02 0.02) = 0.000% HB2 SER 82 - HN LYS+ 99 21.23 +/- 1.21 0.002% * 0.0206% (0.06 0.02 0.02) = 0.000% HA ALA 88 - HN LYS+ 99 20.72 +/- 0.46 0.003% * 0.0088% (0.03 0.02 0.02) = 0.000% HA SER 48 - HN LYS+ 99 27.07 +/- 0.41 0.001% * 0.0138% (0.04 0.02 0.02) = 0.000% HD2 PRO 52 - HN LYS+ 99 25.50 +/- 0.81 0.001% * 0.0048% (0.01 0.02 0.02) = 0.000% Distance limit 3.99 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 = 6.47, residual support = 162.1: O HA GLN 30 - HN GLN 30 2.84 +/- 0.01 99.812% * 98.6274% (0.92 6.47 162.08) = 100.000% kept HB THR 39 - HN GLN 30 10.55 +/- 0.42 0.040% * 0.1480% (0.45 0.02 0.02) = 0.000% HB3 SER 82 - HN GLN 30 12.90 +/- 0.85 0.012% * 0.2644% (0.80 0.02 0.02) = 0.000% HB3 SER 37 - HN GLN 30 10.99 +/- 0.34 0.031% * 0.1019% (0.31 0.02 0.02) = 0.000% QB SER 13 - HN GLN 30 14.79 +/- 2.90 0.015% * 0.1607% (0.49 0.02 0.02) = 0.000% HB THR 39 - HN LYS+ 99 9.73 +/- 0.26 0.063% * 0.0097% (0.03 0.02 0.02) = 0.000% HA ILE 89 - HN GLN 30 18.74 +/- 0.68 0.001% * 0.1019% (0.31 0.02 0.02) = 0.000% HB3 SER 37 - HN LYS+ 99 12.14 +/- 0.47 0.017% * 0.0067% (0.02 0.02 0.02) = 0.000% HA GLN 30 - HN LYS+ 99 14.73 +/- 0.56 0.005% * 0.0200% (0.06 0.02 0.02) = 0.000% HB2 CYS 53 - HN GLN 30 21.57 +/- 1.04 0.001% * 0.1737% (0.53 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLN 30 26.17 +/- 1.15 0.000% * 0.3186% (0.97 0.02 0.02) = 0.000% HB3 SER 82 - HN LYS+ 99 21.44 +/- 0.82 0.001% * 0.0174% (0.05 0.02 0.02) = 0.000% HA ILE 89 - HN LYS+ 99 19.13 +/- 0.70 0.001% * 0.0067% (0.02 0.02 0.02) = 0.000% QB SER 13 - HN LYS+ 99 21.91 +/- 2.50 0.001% * 0.0106% (0.03 0.02 0.02) = 0.000% HB2 CYS 53 - HN LYS+ 99 23.71 +/- 0.65 0.000% * 0.0114% (0.03 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 99 26.73 +/- 0.89 0.000% * 0.0209% (0.06 0.02 0.02) = 0.000% Distance limit 3.53 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 = 7.37, residual support = 160.1: HG2 GLN 30 - HN GLN 30 2.93 +/- 0.49 96.589% * 72.3547% (1.00 7.42 162.08) = 98.745% kept HB3 ASN 28 - HN GLN 30 5.50 +/- 0.13 3.242% * 27.3917% (0.90 3.13 7.59) = 1.255% kept QE LYS+ 121 - HN LYS+ 99 11.03 +/- 1.43 0.088% * 0.0093% (0.05 0.02 0.02) = 0.000% HB3 HIS 122 - HN LYS+ 99 10.77 +/- 1.33 0.065% * 0.0048% (0.02 0.02 0.02) = 0.000% HB3 HIS 122 - HN GLN 30 19.33 +/- 0.57 0.002% * 0.0733% (0.38 0.02 0.02) = 0.000% QE LYS+ 121 - HN GLN 30 22.33 +/- 1.15 0.001% * 0.1418% (0.73 0.02 0.02) = 0.000% HB3 ASN 28 - HN LYS+ 99 15.12 +/- 0.79 0.008% * 0.0115% (0.06 0.02 0.02) = 0.000% HG2 GLN 30 - HN LYS+ 99 16.17 +/- 0.47 0.005% * 0.0128% (0.07 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.09 A, kept. Peak 1079 (1.87, 8.31, 118.54 ppm): 26 chemical-shift based assignments, quality = 0.687, support = 6.94, residual support = 162.1: O HB3 GLN 30 - HN GLN 30 2.31 +/- 0.14 98.732% * 96.4581% (0.69 6.94 162.08) = 99.997% kept QB LYS+ 33 - HN GLN 30 5.44 +/- 0.65 0.848% * 0.2936% (0.73 0.02 0.02) = 0.003% HB ILE 103 - HN LYS+ 99 6.17 +/- 0.20 0.294% * 0.0140% (0.03 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LYS+ 99 8.16 +/- 0.29 0.055% * 0.0161% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LYS+ 99 8.99 +/- 0.34 0.031% * 0.0230% (0.06 0.02 0.02) = 0.000% QB LYS+ 106 - HN LYS+ 99 9.21 +/- 0.34 0.027% * 0.0238% (0.06 0.02 0.02) = 0.000% QB LYS+ 81 - HN GLN 30 15.32 +/- 0.51 0.001% * 0.3508% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN GLN 30 15.40 +/- 0.24 0.001% * 0.3508% (0.87 0.02 0.02) = 0.000% QB LYS+ 106 - HN GLN 30 16.41 +/- 0.80 0.001% * 0.3627% (0.90 0.02 0.02) = 0.000% HB ILE 103 - HN GLN 30 17.67 +/- 0.81 0.001% * 0.2128% (0.53 0.02 0.02) = 0.000% QB LYS+ 33 - HN LYS+ 99 12.33 +/- 0.47 0.005% * 0.0193% (0.05 0.02 0.02) = 0.000% HB3 ASP- 105 - HN GLN 30 19.18 +/- 0.49 0.000% * 0.2453% (0.61 0.02 0.02) = 0.000% HG3 PRO 68 - HN GLN 30 19.16 +/- 0.64 0.000% * 0.1968% (0.49 0.02 0.02) = 0.000% HB ILE 56 - HN GLN 30 22.08 +/- 0.61 0.000% * 0.3903% (0.97 0.02 0.02) = 0.000% HB3 GLN 90 - HN GLN 30 21.88 +/- 0.60 0.000% * 0.3238% (0.80 0.02 0.02) = 0.000% HB3 GLN 30 - HN LYS+ 99 13.96 +/- 0.52 0.002% * 0.0182% (0.05 0.02 0.02) = 0.000% HB2 MET 92 - HN GLN 30 21.76 +/- 1.26 0.000% * 0.2128% (0.53 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 99 16.07 +/- 2.18 0.002% * 0.0129% (0.03 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN GLN 30 25.13 +/- 1.47 0.000% * 0.2289% (0.57 0.02 0.02) = 0.000% HB3 PRO 58 - HN GLN 30 23.22 +/- 0.58 0.000% * 0.1379% (0.34 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 99 20.79 +/- 0.34 0.000% * 0.0256% (0.06 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 99 22.04 +/- 0.55 0.000% * 0.0230% (0.06 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 99 20.93 +/- 0.77 0.000% * 0.0140% (0.03 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 99 24.19 +/- 0.75 0.000% * 0.0213% (0.05 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 99 22.31 +/- 0.57 0.000% * 0.0091% (0.02 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 99 27.21 +/- 0.80 0.000% * 0.0150% (0.04 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 1080 (0.79, 8.31, 118.54 ppm): 10 chemical-shift based assignments, quality = 0.803, support = 5.79, residual support = 50.1: HG LEU 31 - HN GLN 30 4.73 +/- 0.60 26.143% * 89.2492% (0.80 5.91 51.17) = 97.785% kept QD2 LEU 73 - HN GLN 30 6.16 +/- 0.66 5.247% * 9.9793% (0.92 0.57 4.87) = 2.194% kept QG1 VAL 41 - HN LYS+ 99 3.87 +/- 0.36 67.498% * 0.0062% (0.02 0.02 0.02) = 0.017% QG1 VAL 41 - HN GLN 30 8.55 +/- 0.37 0.644% * 0.0940% (0.25 0.02 0.02) = 0.003% QD2 LEU 73 - HN LYS+ 99 10.46 +/- 0.78 0.202% * 0.0229% (0.06 0.02 0.02) = 0.000% HG LEU 31 - HN LYS+ 99 11.15 +/- 1.04 0.140% * 0.0198% (0.05 0.02 0.02) = 0.000% QD1 ILE 56 - HN GLN 30 18.96 +/- 0.36 0.005% * 0.3763% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LYS+ 99 11.70 +/- 1.09 0.108% * 0.0140% (0.04 0.02 0.02) = 0.000% QD1 ILE 56 - HN LYS+ 99 16.32 +/- 0.26 0.012% * 0.0247% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN GLN 30 23.90 +/- 1.00 0.001% * 0.2135% (0.57 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 5 structures by 0.38 A, kept. Peak 1081 (1.49, 8.31, 118.54 ppm): 16 chemical-shift based assignments, quality = 0.726, support = 2.0, residual support = 5.76: QG2 THR 26 - HN GLN 30 4.07 +/- 0.13 91.635% * 94.2903% (0.73 2.00 5.76) = 99.991% kept HB3 LEU 40 - HN LYS+ 99 6.69 +/- 1.01 7.723% * 0.0619% (0.05 0.02 14.97) = 0.006% HB2 LYS+ 74 - HN GLN 30 11.90 +/- 0.39 0.153% * 1.2283% (0.95 0.02 0.02) = 0.002% HB3 LEU 40 - HN GLN 30 14.18 +/- 0.73 0.056% * 0.9429% (0.73 0.02 0.02) = 0.001% HD2 LYS+ 121 - HN LYS+ 99 11.57 +/- 1.75 0.274% * 0.0483% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN GLN 30 18.89 +/- 1.37 0.011% * 0.8400% (0.65 0.02 0.02) = 0.000% QB ALA 120 - HN GLN 30 21.77 +/- 0.38 0.004% * 0.6320% (0.49 0.02 0.02) = 0.000% QB ALA 120 - HN LYS+ 99 13.90 +/- 0.39 0.059% * 0.0415% (0.03 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN GLN 30 23.71 +/- 1.46 0.003% * 0.7352% (0.57 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 99 15.48 +/- 0.42 0.031% * 0.0619% (0.05 0.02 0.02) = 0.000% QD LYS+ 66 - HN GLN 30 20.43 +/- 0.52 0.006% * 0.2891% (0.22 0.02 0.02) = 0.000% HG LEU 115 - HN GLN 30 23.61 +/- 1.27 0.003% * 0.6320% (0.49 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN LYS+ 99 18.12 +/- 0.48 0.012% * 0.0807% (0.06 0.02 0.02) = 0.000% HG LEU 115 - HN LYS+ 99 18.50 +/- 0.70 0.011% * 0.0415% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN LYS+ 99 20.36 +/- 0.87 0.006% * 0.0552% (0.04 0.02 0.02) = 0.000% QD LYS+ 66 - HN LYS+ 99 17.54 +/- 0.60 0.015% * 0.0190% (0.01 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.09 A, kept. Peak 1082 (2.06, 8.31, 118.54 ppm): 22 chemical-shift based assignments, quality = 0.337, support = 6.5, residual support = 162.1: O HB2 GLN 30 - HN GLN 30 3.52 +/- 0.04 45.527% * 69.8728% (0.41 6.67 162.08) = 68.693% kept HG3 GLN 30 - HN GLN 30 3.45 +/- 0.40 53.005% * 27.3507% (0.18 6.13 162.08) = 31.306% kept HB3 GLU- 100 - HN LYS+ 99 6.39 +/- 0.33 1.393% * 0.0114% (0.02 0.02 38.86) = 0.000% HB2 GLU- 14 - HN GLN 30 13.48 +/- 1.79 0.022% * 0.2680% (0.53 0.02 0.02) = 0.000% HG2 MET 11 - HN GLN 30 19.39 +/- 3.65 0.005% * 0.2883% (0.57 0.02 0.02) = 0.000% HB3 GLU- 100 - HN GLN 30 15.33 +/- 0.66 0.007% * 0.1737% (0.34 0.02 0.02) = 0.000% HB2 PRO 93 - HN GLN 30 19.46 +/- 0.74 0.002% * 0.4915% (0.97 0.02 0.02) = 0.000% HB VAL 108 - HN GLN 30 20.76 +/- 1.24 0.001% * 0.3295% (0.65 0.02 0.02) = 0.000% HB2 GLN 30 - HN LYS+ 99 13.54 +/- 0.45 0.015% * 0.0138% (0.03 0.02 0.02) = 0.000% HB VAL 108 - HN LYS+ 99 15.39 +/- 0.35 0.007% * 0.0216% (0.04 0.02 0.02) = 0.000% HB ILE 119 - HN GLN 30 22.83 +/- 0.63 0.001% * 0.2094% (0.41 0.02 0.02) = 0.000% HG2 PRO 58 - HN GLN 30 23.49 +/- 0.57 0.001% * 0.2283% (0.45 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN GLN 30 26.13 +/- 1.01 0.000% * 0.3698% (0.73 0.02 0.02) = 0.000% HG3 PRO 52 - HN GLN 30 25.48 +/- 1.80 0.000% * 0.2283% (0.45 0.02 0.02) = 0.000% HB ILE 119 - HN LYS+ 99 15.86 +/- 0.43 0.006% * 0.0138% (0.03 0.02 0.02) = 0.000% HB2 PRO 93 - HN LYS+ 99 20.12 +/- 0.28 0.001% * 0.0323% (0.06 0.02 0.02) = 0.000% HG3 GLN 30 - HN LYS+ 99 16.05 +/- 0.55 0.005% * 0.0059% (0.01 0.02 0.02) = 0.000% HB2 GLU- 14 - HN LYS+ 99 22.53 +/- 1.78 0.001% * 0.0176% (0.03 0.02 0.02) = 0.000% HG2 PRO 58 - HN LYS+ 99 21.68 +/- 0.33 0.001% * 0.0150% (0.03 0.02 0.02) = 0.000% HG3 PRO 52 - HN LYS+ 99 25.00 +/- 1.43 0.000% * 0.0150% (0.03 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN LYS+ 99 27.35 +/- 0.49 0.000% * 0.0243% (0.05 0.02 0.02) = 0.000% HG2 MET 11 - HN LYS+ 99 28.14 +/- 3.13 0.000% * 0.0189% (0.04 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.01 A, kept. Peak 1083 (2.16, 8.31, 118.54 ppm): 12 chemical-shift based assignments, quality = 0.917, support = 5.11, residual support = 25.3: HB3 GLU- 29 - HN GLN 30 3.43 +/- 0.37 80.059% * 42.4274% (0.90 4.83 25.30) = 75.408% kept HG3 GLU- 29 - HN GLN 30 4.62 +/- 0.71 19.440% * 56.9790% (0.98 5.94 25.30) = 24.591% kept QB GLU- 36 - HN GLN 30 8.83 +/- 0.38 0.316% * 0.1187% (0.61 0.02 0.02) = 0.001% HB3 GLU- 79 - HN GLN 30 13.19 +/- 0.68 0.026% * 0.1030% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLN 30 15.31 +/- 0.21 0.011% * 0.1187% (0.61 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN LYS+ 99 10.39 +/- 0.31 0.108% * 0.0078% (0.04 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLN 30 21.67 +/- 0.75 0.001% * 0.1940% (0.99 0.02 0.02) = 0.000% QB GLU- 36 - HN LYS+ 99 12.90 +/- 0.55 0.031% * 0.0078% (0.04 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LYS+ 99 18.04 +/- 0.59 0.004% * 0.0115% (0.06 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LYS+ 99 18.93 +/- 0.72 0.003% * 0.0126% (0.06 0.02 0.02) = 0.000% HB2 GLN 90 - HN LYS+ 99 24.34 +/- 0.52 0.001% * 0.0127% (0.07 0.02 0.02) = 0.000% HB3 GLU- 79 - HN LYS+ 99 23.08 +/- 0.90 0.001% * 0.0068% (0.03 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.12 A, kept. Peak 1084 (2.24, 8.29, 121.00 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 5.75, residual support = 92.4: O HB2 GLU- 29 - HN GLU- 29 2.82 +/- 0.61 99.967% * 98.0452% (0.76 5.75 92.35) = 100.000% kept HB3 ASP- 76 - HN GLU- 29 15.11 +/- 0.60 0.008% * 0.3873% (0.87 0.02 0.02) = 0.000% HB2 MET 96 - HN GLU- 29 13.60 +/- 0.44 0.016% * 0.1523% (0.34 0.02 0.02) = 0.000% HG2 GLU- 100 - HN GLU- 29 16.99 +/- 0.63 0.004% * 0.3575% (0.80 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLU- 29 21.96 +/- 0.48 0.001% * 0.4425% (0.99 0.02 0.02) = 0.000% HG3 MET 92 - HN GLU- 29 23.98 +/- 1.57 0.001% * 0.3873% (0.87 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 29 18.16 +/- 1.30 0.003% * 0.0604% (0.14 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLU- 29 23.64 +/- 1.07 0.001% * 0.1676% (0.38 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.17 A, kept. Peak 1085 (2.17, 8.29, 121.00 ppm): 7 chemical-shift based assignments, quality = 0.852, support = 6.17, residual support = 92.4: HG3 GLU- 29 - HN GLU- 29 2.87 +/- 0.30 51.210% * 62.5545% (0.97 6.44 92.35) = 64.541% kept O HB3 GLU- 29 - HN GLU- 29 2.94 +/- 0.62 47.628% * 36.9509% (0.65 5.68 92.35) = 35.458% kept HB2 GLU- 25 - HN GLU- 29 5.54 +/- 0.38 1.119% * 0.0272% (0.14 0.02 0.23) = 0.001% QB GLU- 36 - HN GLU- 29 9.84 +/- 0.50 0.035% * 0.0687% (0.34 0.02 0.02) = 0.000% HB3 GLU- 79 - HN GLU- 29 12.83 +/- 0.85 0.007% * 0.0560% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLU- 29 17.13 +/- 0.15 0.001% * 0.1746% (0.87 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLU- 29 21.31 +/- 0.66 0.000% * 0.1681% (0.84 0.02 0.02) = 0.000% Distance limit 3.07 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 = 0.866, support = 3.83, residual support = 162.1: HB2 GLN 30 - HE21 GLN 30 3.49 +/- 0.63 68.277% * 45.8794% (0.80 3.93 162.08) = 65.838% kept O HG3 GLN 30 - HE21 GLN 30 4.01 +/- 0.29 30.976% * 52.4698% (0.99 3.63 162.08) = 34.160% kept QB GLU- 15 - HE21 GLN 30 9.65 +/- 1.97 0.333% * 0.1420% (0.49 0.02 0.02) = 0.001% HB3 GLU- 25 - HE21 GLN 30 10.73 +/- 1.71 0.264% * 0.0900% (0.31 0.02 0.02) = 0.000% HB2 GLN 17 - HE21 GLN 30 10.63 +/- 1.51 0.115% * 0.1420% (0.49 0.02 0.02) = 0.000% HB3 PRO 68 - HE21 GLN 30 15.30 +/- 2.46 0.014% * 0.2530% (0.87 0.02 0.02) = 0.000% HB3 GLU- 100 - HE21 GLN 30 16.37 +/- 0.93 0.007% * 0.2530% (0.87 0.02 0.02) = 0.000% HB ILE 119 - HE21 GLN 30 19.58 +/- 1.65 0.002% * 0.2336% (0.80 0.02 0.02) = 0.000% HB2 PRO 93 - HE21 GLN 30 17.05 +/- 1.65 0.007% * 0.0649% (0.22 0.02 0.02) = 0.000% HB VAL 108 - HE21 GLN 30 19.65 +/- 1.52 0.003% * 0.1651% (0.57 0.02 0.02) = 0.000% HB2 ARG+ 54 - HE21 GLN 30 22.76 +/- 1.72 0.001% * 0.1420% (0.49 0.02 0.02) = 0.000% HB2 LYS+ 111 - HE21 GLN 30 24.29 +/- 1.55 0.001% * 0.1651% (0.57 0.02 0.02) = 0.000% Distance limit 4.20 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 = 0.295, support = 2.08, residual support = 15.0: QD1 ILE 19 - HE21 GLN 30 3.53 +/- 0.57 29.594% * 69.3307% (0.41 2.13 14.95) = 50.919% kept QG2 ILE 19 - HE21 GLN 30 2.91 +/- 0.69 70.343% * 28.1141% (0.18 2.03 14.95) = 49.080% kept QD1 LEU 98 - HE21 GLN 30 11.29 +/- 1.00 0.030% * 1.4169% (0.90 0.02 0.02) = 0.001% QG2 THR 46 - HE21 GLN 30 11.29 +/- 1.12 0.029% * 0.2438% (0.15 0.02 0.02) = 0.000% QD2 LEU 104 - HE21 GLN 30 15.36 +/- 0.94 0.004% * 0.8945% (0.57 0.02 0.02) = 0.000% Distance limit 4.45 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 = 0.268, support = 2.18, residual support = 15.0: QG2 ILE 19 - HE22 GLN 30 3.14 +/- 0.62 79.201% * 28.1018% (0.18 2.13 14.95) = 60.782% kept QD1 ILE 19 - HE22 GLN 30 4.06 +/- 0.29 20.671% * 69.4669% (0.41 2.25 14.95) = 39.215% kept QD1 LEU 98 - HE22 GLN 30 10.78 +/- 0.94 0.072% * 1.3482% (0.90 0.02 0.02) = 0.003% QG2 THR 46 - HE22 GLN 30 11.19 +/- 0.73 0.047% * 0.2320% (0.15 0.02 0.02) = 0.000% QD2 LEU 104 - HE22 GLN 30 15.05 +/- 0.91 0.009% * 0.8511% (0.57 0.02 0.02) = 0.000% Distance limit 4.60 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 = 5.91, residual support = 44.2: O HA LEU 31 - HN GLN 32 3.59 +/- 0.03 99.993% * 99.9387% (0.97 5.91 44.18) = 100.000% kept HA THR 77 - HN GLN 32 17.92 +/- 0.58 0.007% * 0.0613% (0.18 0.02 0.02) = 0.000% Distance limit 4.04 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 = 4.42, residual support = 43.1: QG GLN 32 - HN GLN 32 3.26 +/- 0.70 99.930% * 98.9066% (0.99 4.42 43.11) = 100.000% kept QG GLU- 79 - HN GLN 32 15.37 +/- 0.95 0.017% * 0.3617% (0.80 0.02 0.02) = 0.000% HB2 GLU- 100 - HN GLN 32 13.00 +/- 0.63 0.040% * 0.1006% (0.22 0.02 0.02) = 0.000% HB VAL 107 - HN GLN 32 19.93 +/- 0.73 0.003% * 0.3103% (0.69 0.02 0.02) = 0.000% HB3 PHE 45 - HN GLN 32 17.16 +/- 0.66 0.008% * 0.1256% (0.28 0.02 0.02) = 0.000% QE LYS+ 112 - HN GLN 32 23.86 +/- 0.68 0.001% * 0.1256% (0.28 0.02 0.02) = 0.000% HB2 GLN 116 - HN GLN 32 27.32 +/- 0.68 0.000% * 0.0697% (0.15 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.09 A, kept. Peak 1091 (2.12, 8.06, 119.69 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 4.22, residual support = 43.1: O QB GLN 32 - HN GLN 32 2.19 +/- 0.14 99.990% * 98.5585% (0.90 4.22 43.11) = 100.000% kept HB VAL 24 - HN GLN 32 11.64 +/- 0.46 0.005% * 0.4927% (0.95 0.02 0.02) = 0.000% HG3 GLU- 100 - HN GLN 32 12.38 +/- 1.25 0.004% * 0.5106% (0.98 0.02 0.02) = 0.000% HB2 PRO 68 - HN GLN 32 18.58 +/- 0.77 0.000% * 0.3578% (0.69 0.02 0.02) = 0.000% HB3 GLU- 79 - HN GLN 32 16.62 +/- 0.66 0.001% * 0.0804% (0.15 0.02 0.02) = 0.000% Distance limit 2.90 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 = 3.1, residual support = 5.82: HB3 GLN 30 - HN GLN 32 5.06 +/- 0.19 36.994% * 74.2645% (0.99 2.60 1.69) = 65.522% kept QB LYS+ 33 - HN GLN 32 4.61 +/- 0.37 62.732% * 23.0430% (0.20 4.04 13.68) = 34.475% kept HB3 LYS+ 38 - HN GLN 32 12.42 +/- 0.20 0.166% * 0.5170% (0.90 0.02 0.02) = 0.002% QB LYS+ 106 - HN GLN 32 16.33 +/- 0.93 0.033% * 0.1966% (0.34 0.02 0.02) = 0.000% HG3 MET 11 - HN GLN 32 20.98 +/- 3.95 0.042% * 0.1283% (0.22 0.02 0.02) = 0.000% QB LYS+ 81 - HN GLN 32 17.55 +/- 0.53 0.021% * 0.1779% (0.31 0.02 0.02) = 0.000% HB2 MET 92 - HN GLN 32 23.56 +/- 1.37 0.004% * 0.5714% (0.99 0.02 0.02) = 0.000% HB ILE 56 - HN GLN 32 24.10 +/- 0.70 0.003% * 0.4405% (0.76 0.02 0.02) = 0.000% HB3 PRO 58 - HN GLN 32 25.23 +/- 0.50 0.002% * 0.5170% (0.90 0.02 0.02) = 0.000% HB3 GLN 90 - HN GLN 32 23.85 +/- 0.88 0.003% * 0.1437% (0.25 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.08 A, kept. Peak 1093 (1.34, 8.06, 119.69 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 5.91, residual support = 44.2: HB2 LEU 31 - HN GLN 32 2.83 +/- 0.16 99.908% * 97.3666% (0.98 5.91 44.18) = 100.000% kept HG LEU 98 - HN GLN 32 11.21 +/- 1.01 0.032% * 0.2173% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN GLN 32 10.92 +/- 0.30 0.032% * 0.2037% (0.61 0.02 0.02) = 0.000% HB3 LEU 80 - HN GLN 32 13.89 +/- 0.60 0.008% * 0.3351% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN GLN 32 13.92 +/- 0.71 0.008% * 0.2439% (0.73 0.02 0.02) = 0.000% HB3 ASP- 44 - HN GLN 32 15.80 +/- 0.66 0.004% * 0.3012% (0.90 0.02 0.02) = 0.000% QB ALA 84 - HN GLN 32 15.29 +/- 0.47 0.004% * 0.1767% (0.53 0.02 0.02) = 0.000% HB2 LEU 63 - HN GLN 32 17.87 +/- 0.82 0.002% * 0.3241% (0.97 0.02 0.02) = 0.000% QB ALA 124 - HN GLN 32 20.47 +/- 1.40 0.001% * 0.2567% (0.76 0.02 0.02) = 0.000% QB ALA 88 - HN GLN 32 18.05 +/- 0.57 0.002% * 0.0934% (0.28 0.02 0.02) = 0.000% HB3 PRO 93 - HN GLN 32 21.78 +/- 0.82 0.001% * 0.1635% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN GLN 32 27.62 +/- 1.12 0.000% * 0.3177% (0.95 0.02 0.02) = 0.000% Distance limit 3.50 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 = 5.91, residual support = 44.2: HB3 LEU 31 - HN GLN 32 3.74 +/- 0.17 99.597% * 98.9110% (0.98 5.91 44.18) = 99.999% kept QG1 VAL 24 - HN GLN 32 10.07 +/- 0.74 0.320% * 0.1932% (0.57 0.02 0.02) = 0.001% QB ALA 20 - HN GLN 32 12.71 +/- 0.23 0.069% * 0.1795% (0.53 0.02 0.02) = 0.000% HG13 ILE 119 - HN GLN 32 20.94 +/- 0.86 0.003% * 0.3293% (0.97 0.02 0.02) = 0.000% QG1 VAL 107 - HN GLN 32 18.11 +/- 0.55 0.008% * 0.0851% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN GLN 32 28.54 +/- 1.17 0.001% * 0.2344% (0.69 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN GLN 32 23.79 +/- 1.06 0.002% * 0.0675% (0.20 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.03 A, kept. Peak 1096 (2.40, 7.95, 120.58 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 4.73, residual support = 13.7: QG GLN 32 - HN LYS+ 33 3.85 +/- 0.47 99.961% * 98.7504% (0.84 4.73 13.68) = 100.000% kept QG GLU- 79 - HN LYS+ 33 16.46 +/- 0.90 0.019% * 0.2628% (0.53 0.02 0.02) = 0.000% HB VAL 107 - HN LYS+ 33 20.07 +/- 0.56 0.006% * 0.4611% (0.92 0.02 0.02) = 0.000% HB3 PHE 45 - HN LYS+ 33 18.30 +/- 0.58 0.011% * 0.2628% (0.53 0.02 0.02) = 0.000% QE LYS+ 112 - HN LYS+ 33 23.52 +/- 0.57 0.002% * 0.2628% (0.53 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.06 A, kept. Peak 1097 (2.11, 7.95, 120.58 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.39, residual support = 13.7: QB GLN 32 - HN LYS+ 33 2.98 +/- 0.10 99.921% * 98.5344% (1.00 4.39 13.68) = 100.000% kept HG3 GLU- 100 - HN LYS+ 33 11.48 +/- 1.23 0.042% * 0.3594% (0.80 0.02 0.02) = 0.000% HB VAL 24 - HN LYS+ 33 13.83 +/- 0.39 0.011% * 0.4449% (0.99 0.02 0.02) = 0.000% HB2 GLU- 14 - HN LYS+ 33 13.44 +/- 1.97 0.023% * 0.0693% (0.15 0.02 0.02) = 0.000% HB2 PRO 68 - HN LYS+ 33 16.47 +/- 0.92 0.004% * 0.4144% (0.92 0.02 0.02) = 0.000% HG2 PRO 58 - HN LYS+ 33 24.90 +/- 0.42 0.000% * 0.0888% (0.20 0.02 0.02) = 0.000% HG3 PRO 52 - HN LYS+ 33 28.37 +/- 1.81 0.000% * 0.0888% (0.20 0.02 0.02) = 0.000% Distance limit 3.22 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 = 5.78, residual support = 155.7: O QB LYS+ 33 - HN LYS+ 33 2.26 +/- 0.30 99.295% * 96.9561% (0.97 5.78 155.75) = 99.999% kept HB3 GLN 30 - HN LYS+ 33 5.37 +/- 0.22 0.691% * 0.1306% (0.38 0.02 0.02) = 0.001% HB3 LYS+ 38 - HN LYS+ 33 11.02 +/- 0.22 0.010% * 0.1969% (0.57 0.02 0.02) = 0.000% QB LYS+ 106 - HN LYS+ 33 16.96 +/- 0.79 0.001% * 0.3471% (1.00 0.02 0.02) = 0.000% HB ILE 103 - HN LYS+ 33 16.92 +/- 0.79 0.001% * 0.2906% (0.84 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 33 17.15 +/- 0.64 0.001% * 0.2785% (0.80 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LYS+ 33 18.47 +/- 0.51 0.000% * 0.3120% (0.90 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 33 19.33 +/- 0.56 0.000% * 0.3479% (1.00 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 33 24.26 +/- 0.50 0.000% * 0.2526% (0.73 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 33 25.59 +/- 0.77 0.000% * 0.3448% (0.99 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 33 28.08 +/- 1.24 0.000% * 0.3017% (0.87 0.02 0.02) = 0.000% HG LEU 123 - HN LYS+ 33 22.96 +/- 1.14 0.000% * 0.0537% (0.15 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 33 24.64 +/- 1.19 0.000% * 0.0867% (0.25 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 33 24.51 +/- 0.37 0.000% * 0.0471% (0.14 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 33 27.65 +/- 1.21 0.000% * 0.0537% (0.15 0.02 0.02) = 0.000% Distance limit 2.81 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 = 155.7: HG2 LYS+ 33 - HN LYS+ 33 3.64 +/- 0.23 99.989% * 98.5848% (0.61 4.34 155.75) = 100.000% kept HG2 LYS+ 106 - HN LYS+ 33 19.08 +/- 1.50 0.006% * 0.7233% (0.97 0.02 0.02) = 0.000% QG LYS+ 81 - HN LYS+ 33 19.28 +/- 0.44 0.005% * 0.6919% (0.92 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.16 A, kept. Peak 1100 (1.36, 7.95, 120.58 ppm): 16 chemical-shift based assignments, quality = 0.369, support = 5.33, residual support = 148.3: HG3 LYS+ 33 - HN LYS+ 33 3.26 +/- 1.18 82.444% * 75.2439% (0.38 5.49 155.75) = 95.225% kept HB2 LEU 31 - HN LYS+ 33 4.98 +/- 0.12 16.822% * 18.4739% (0.25 2.03 0.57) = 4.770% kept HB3 LEU 73 - HN LYS+ 33 9.22 +/- 0.45 0.394% * 0.3839% (0.53 0.02 0.02) = 0.002% HG LEU 98 - HN LYS+ 33 11.65 +/- 0.94 0.125% * 0.6330% (0.87 0.02 0.02) = 0.001% HB VAL 42 - HN LYS+ 33 11.23 +/- 0.60 0.122% * 0.3271% (0.45 0.02 0.02) = 0.001% HG3 LYS+ 102 - HN LYS+ 33 15.96 +/- 1.45 0.020% * 0.4131% (0.57 0.02 0.02) = 0.000% QB ALA 84 - HN LYS+ 33 16.83 +/- 0.47 0.011% * 0.6903% (0.95 0.02 0.02) = 0.000% HB3 ASP- 44 - HN LYS+ 33 15.97 +/- 0.63 0.015% * 0.4426% (0.61 0.02 0.02) = 0.000% HB3 LEU 80 - HN LYS+ 33 15.59 +/- 0.58 0.018% * 0.2739% (0.38 0.02 0.02) = 0.000% HB2 LEU 63 - HN LYS+ 33 16.97 +/- 0.73 0.010% * 0.3552% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LYS+ 33 18.67 +/- 0.90 0.006% * 0.5577% (0.76 0.02 0.02) = 0.000% QB ALA 124 - HN LYS+ 33 19.05 +/- 1.42 0.006% * 0.5577% (0.76 0.02 0.02) = 0.000% HB3 PRO 93 - HN LYS+ 33 22.27 +/- 0.74 0.002% * 0.7042% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 33 19.96 +/- 1.15 0.004% * 0.3271% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 33 29.27 +/- 0.59 0.000% * 0.4720% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LYS+ 33 28.10 +/- 0.91 0.001% * 0.1444% (0.20 0.02 0.02) = 0.000% Distance limit 4.06 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 = 0.647, support = 0.571, residual support = 0.565: QD2 LEU 31 - HN LYS+ 33 5.06 +/- 0.31 99.324% * 90.5148% (0.65 0.57 0.57) = 99.964% kept QG2 VAL 83 - HN LYS+ 33 12.37 +/- 0.68 0.561% * 4.8533% (0.99 0.02 0.02) = 0.030% QD1 ILE 89 - HN LYS+ 33 15.91 +/- 0.98 0.115% * 4.6320% (0.95 0.02 0.02) = 0.006% Distance limit 4.45 A violated in 8 structures by 0.61 A, eliminated. Peak unassigned. Peak 1114 (4.00, 8.36, 120.50 ppm): 11 chemical-shift based assignments, quality = 0.647, support = 1.93, residual support = 4.47: HA GLN 32 - HN ASN 35 3.36 +/- 0.13 70.262% * 31.4560% (0.38 2.14 7.55) = 55.068% kept HA LYS+ 33 - HN ASN 35 3.93 +/- 0.05 28.212% * 63.9062% (0.98 1.66 0.70) = 44.920% kept HA GLU- 29 - HN ASN 35 8.16 +/- 0.33 0.354% * 0.7820% (1.00 0.02 0.02) = 0.007% HB2 SER 37 - HN ASN 35 6.84 +/- 0.24 1.045% * 0.1209% (0.15 0.02 0.02) = 0.003% HA VAL 70 - HN ASN 35 9.90 +/- 0.39 0.111% * 0.5990% (0.76 0.02 0.02) = 0.002% HA VAL 18 - HN ASN 35 14.40 +/- 0.43 0.012% * 0.7768% (0.99 0.02 0.02) = 0.000% HB2 SER 82 - HN ASN 35 18.95 +/- 0.93 0.002% * 0.7564% (0.97 0.02 0.02) = 0.000% HA GLN 116 - HN ASN 35 23.76 +/- 0.66 0.001% * 0.5990% (0.76 0.02 0.02) = 0.000% HA ALA 88 - HN ASN 35 23.09 +/- 0.50 0.001% * 0.3222% (0.41 0.02 0.02) = 0.000% HA SER 48 - HN ASN 35 27.23 +/- 0.61 0.000% * 0.5070% (0.65 0.02 0.02) = 0.000% HD2 PRO 52 - HN ASN 35 28.70 +/- 1.15 0.000% * 0.1745% (0.22 0.02 0.02) = 0.000% Distance limit 3.72 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 = 45.3: HA GLU- 36 - HN ASN 35 4.90 +/- 0.03 95.341% * 25.2403% (0.97 0.02 45.75) = 98.982% kept HA ASN 28 - HN ASN 35 8.17 +/- 0.32 4.609% * 5.1758% (0.20 0.02 0.02) = 0.981% HA ALA 124 - HN ASN 35 20.20 +/- 1.60 0.022% * 20.9424% (0.80 0.02 0.02) = 0.019% HA LYS+ 81 - HN ASN 35 21.92 +/- 0.37 0.012% * 26.0958% (1.00 0.02 0.02) = 0.013% HA LEU 115 - HN ASN 35 21.74 +/- 0.69 0.013% * 4.5804% (0.18 0.02 0.02) = 0.002% HA ARG+ 54 - HN ASN 35 27.69 +/- 0.77 0.003% * 17.9653% (0.69 0.02 0.02) = 0.002% Distance limit 3.95 A violated in 20 structures by 0.95 A, eliminated. Peak unassigned. Peak 1116 (2.92, 8.36, 120.50 ppm): 8 chemical-shift based assignments, quality = 0.335, support = 5.43, residual support = 51.9: O HB2 ASN 35 - HN ASN 35 2.69 +/- 0.62 97.059% * 41.2540% (0.31 5.55 53.95) = 96.118% kept QE LYS+ 33 - HN ASN 35 6.11 +/- 0.73 2.835% * 57.0174% (1.00 2.37 0.70) = 3.881% kept HB2 ASN 28 - HN ASN 35 9.85 +/- 0.36 0.079% * 0.4646% (0.97 0.02 0.02) = 0.001% HB2 ASN 69 - HN ASN 35 12.70 +/- 0.99 0.021% * 0.0843% (0.18 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ASN 35 16.92 +/- 0.46 0.003% * 0.3114% (0.65 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASN 35 20.08 +/- 1.14 0.001% * 0.4176% (0.87 0.02 0.02) = 0.000% HB2 ASP- 76 - HN ASN 35 20.71 +/- 0.49 0.001% * 0.1200% (0.25 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ASN 35 24.98 +/- 0.52 0.000% * 0.3307% (0.69 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.13 A, kept. Peak 1117 (1.28, 8.36, 120.50 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 3.26, residual support = 18.1: QB ALA 34 - HN ASN 35 2.92 +/- 0.05 98.943% * 97.9644% (0.92 3.26 18.11) = 99.997% kept HG3 LYS+ 38 - HN ASN 35 7.46 +/- 0.37 0.380% * 0.3687% (0.57 0.02 0.02) = 0.001% QG2 THR 39 - HN ASN 35 6.75 +/- 0.19 0.669% * 0.2010% (0.31 0.02 0.02) = 0.001% QG2 THR 23 - HN ASN 35 15.48 +/- 0.54 0.005% * 0.6383% (0.98 0.02 0.02) = 0.000% QG2 ILE 56 - HN ASN 35 19.06 +/- 0.86 0.001% * 0.4977% (0.76 0.02 0.02) = 0.000% QG2 THR 77 - HN ASN 35 17.88 +/- 0.41 0.002% * 0.1289% (0.20 0.02 0.02) = 0.000% QB ALA 91 - HN ASN 35 21.84 +/- 0.90 0.001% * 0.2010% (0.31 0.02 0.02) = 0.000% Distance limit 3.28 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 = 3.4, residual support = 101.3: O HB2 ASN 28 - HD21 ASN 28 3.87 +/- 0.41 98.091% * 97.7356% (0.97 3.40 101.29) = 99.989% kept HB2 ASP- 86 - HD21 ASN 28 8.20 +/- 0.68 1.552% * 0.5498% (0.92 0.02 0.02) = 0.009% QE LYS+ 33 - HD21 ASN 28 11.69 +/- 1.51 0.189% * 0.5342% (0.90 0.02 0.02) = 0.001% HB2 ASN 35 - HD21 ASN 28 11.73 +/- 0.86 0.140% * 0.3613% (0.61 0.02 0.02) = 0.001% HB2 ASP- 78 - HD21 ASN 28 16.00 +/- 0.73 0.024% * 0.2235% (0.38 0.02 0.02) = 0.000% QE LYS+ 65 - HD21 ASN 28 21.95 +/- 1.63 0.004% * 0.5956% (1.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 2 structures by 0.45 A, kept. Peak 1119 (2.73, 7.61, 111.81 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 3.23, residual support = 101.3: O HB3 ASN 28 - HD21 ASN 28 3.81 +/- 0.19 98.925% * 98.5717% (0.90 3.23 101.29) = 99.993% kept HG2 GLN 30 - HD21 ASN 28 8.23 +/- 0.81 1.069% * 0.6789% (1.00 0.02 7.59) = 0.007% QE LYS+ 121 - HD21 ASN 28 22.97 +/- 1.16 0.002% * 0.4941% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HD21 ASN 28 21.53 +/- 1.17 0.003% * 0.2554% (0.38 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.17 A, kept. Peak 1120 (1.06, 7.61, 111.81 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 1.87, residual support = 14.0: QG2 VAL 24 - HD21 ASN 28 2.33 +/- 0.37 99.997% * 96.9226% (0.76 1.87 14.05) = 100.000% kept QG2 VAL 108 - HD21 ASN 28 15.13 +/- 0.99 0.002% * 0.3387% (0.25 0.02 0.02) = 0.000% HG LEU 63 - HD21 ASN 28 20.70 +/- 1.14 0.000% * 1.2182% (0.90 0.02 0.02) = 0.000% HB2 LEU 104 - HD21 ASN 28 18.35 +/- 0.87 0.001% * 0.2096% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 112 - HD21 ASN 28 27.23 +/- 1.03 0.000% * 1.3109% (0.97 0.02 0.02) = 0.000% Distance limit 3.73 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 3.64 +/- 0.01 99.991% * 99.1637% (1.00 5.34 46.82) = 100.000% kept HA ALA 91 - HN ASN 28 18.99 +/- 1.49 0.006% * 0.3431% (0.92 0.02 0.02) = 0.000% HA VAL 107 - HN ASN 28 21.02 +/- 0.47 0.003% * 0.2976% (0.80 0.02 0.02) = 0.000% HA PRO 52 - HN ASN 28 25.61 +/- 0.70 0.001% * 0.1956% (0.53 0.02 0.02) = 0.000% Distance limit 4.39 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 = 5.62, residual support = 14.0: HA VAL 24 - HN ASN 28 3.93 +/- 0.24 99.957% * 99.4526% (0.92 5.62 14.05) = 100.000% kept HA LYS+ 38 - HN ASN 28 15.43 +/- 0.33 0.029% * 0.1575% (0.41 0.02 0.02) = 0.000% HA ALA 61 - HN ASN 28 18.75 +/- 0.67 0.009% * 0.1575% (0.41 0.02 0.02) = 0.000% HD2 PRO 68 - HN ASN 28 21.24 +/- 1.22 0.004% * 0.2324% (0.61 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.01 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 2.60 +/- 0.10 99.993% * 99.2746% (0.80 5.59 46.82) = 100.000% kept HA THR 77 - HN ASN 28 12.95 +/- 0.45 0.007% * 0.3703% (0.84 0.02 0.02) = 0.000% HD2 PRO 93 - HN ASN 28 21.12 +/- 0.48 0.000% * 0.3550% (0.80 0.02 0.02) = 0.000% Distance limit 3.32 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 = 6.88, residual support = 101.3: O HB2 ASN 28 - HN ASN 28 2.78 +/- 0.16 99.846% * 98.8681% (0.97 6.88 101.29) = 100.000% kept QE LYS+ 33 - HN ASN 28 9.98 +/- 1.59 0.079% * 0.2670% (0.90 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ASN 28 10.31 +/- 0.45 0.043% * 0.2748% (0.92 0.02 0.02) = 0.000% HB2 ASN 35 - HN ASN 28 11.03 +/- 0.71 0.029% * 0.1806% (0.61 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ASN 28 16.50 +/- 0.60 0.002% * 0.1117% (0.38 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASN 28 20.85 +/- 1.50 0.001% * 0.2977% (1.00 0.02 0.02) = 0.000% Distance limit 3.08 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 = 6.61, residual support = 101.3: O HB3 ASN 28 - HN ASN 28 3.51 +/- 0.03 96.121% * 99.2966% (0.90 6.61 101.29) = 99.986% kept HG2 GLN 30 - HN ASN 28 6.14 +/- 0.50 3.876% * 0.3344% (1.00 0.02 7.59) = 0.014% QE LYS+ 121 - HN ASN 28 23.24 +/- 1.09 0.001% * 0.2433% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HN ASN 28 21.20 +/- 0.80 0.002% * 0.1258% (0.38 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.01 A, kept. Peak 1127 (2.19, 8.80, 115.33 ppm): 6 chemical-shift based assignments, quality = 0.426, support = 3.1, residual support = 22.8: HG3 GLU- 29 - HN ASN 28 4.96 +/- 0.24 69.568% * 45.6628% (0.20 4.10 31.70) = 67.295% kept HB2 GLU- 25 - HN ASN 28 5.73 +/- 0.12 29.920% * 51.5902% (0.90 1.02 4.50) = 32.700% kept HB2 MET 96 - HN ASN 28 11.99 +/- 0.43 0.359% * 0.3472% (0.31 0.02 0.02) = 0.003% QG GLN 17 - HN ASN 28 15.49 +/- 1.38 0.083% * 0.9007% (0.80 0.02 0.02) = 0.002% HB VAL 70 - HN ASN 28 17.35 +/- 0.49 0.039% * 0.8168% (0.73 0.02 0.02) = 0.001% HB2 LYS+ 38 - HN ASN 28 18.07 +/- 0.28 0.030% * 0.6823% (0.61 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.20 A, kept. Peak 1128 (1.09, 8.80, 115.33 ppm): 5 chemical-shift based assignments, quality = 0.461, support = 3.45, residual support = 14.0: QG2 VAL 24 - HN ASN 28 3.65 +/- 0.25 88.048% * 60.2889% (0.45 3.60 14.05) = 92.043% kept QG1 VAL 24 - HN ASN 28 5.17 +/- 0.50 11.942% * 38.4287% (0.61 1.70 14.05) = 7.957% kept QG1 VAL 107 - HN ASN 28 17.99 +/- 0.39 0.007% * 0.6889% (0.92 0.02 0.02) = 0.000% HG LEU 63 - HN ASN 28 20.25 +/- 0.93 0.003% * 0.2303% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN ASN 28 27.85 +/- 0.95 0.000% * 0.3632% (0.49 0.02 0.02) = 0.000% Distance limit 4.41 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 = 0.719, support = 1.72, residual support = 0.721: QG1 VAL 83 - HN ASN 28 5.19 +/- 0.35 37.441% * 50.1273% (1.00 1.32 0.72) = 53.195% kept QD2 LEU 80 - HN ASN 28 5.21 +/- 0.31 36.141% * 38.3823% (0.45 2.25 0.83) = 39.317% kept QD1 LEU 73 - HN ASN 28 5.53 +/- 0.33 26.131% * 10.1062% (0.15 1.72 0.14) = 7.485% kept QG2 ILE 89 - HN ASN 28 12.49 +/- 0.43 0.187% * 0.4310% (0.57 0.02 0.02) = 0.002% QD1 LEU 104 - HN ASN 28 16.66 +/- 0.71 0.034% * 0.5229% (0.69 0.02 0.02) = 0.001% QD1 LEU 63 - HN ASN 28 15.43 +/- 0.70 0.054% * 0.1174% (0.15 0.02 0.02) = 0.000% QD2 LEU 115 - HN ASN 28 19.58 +/- 0.50 0.013% * 0.3129% (0.41 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 1130 (3.77, 7.73, 123.24 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 3.13, residual support = 22.1: HA VAL 24 - HN TRP 27 3.27 +/- 0.10 99.976% * 99.0529% (0.99 3.13 22.05) = 100.000% kept HA LYS+ 38 - HN TRP 27 17.12 +/- 0.30 0.005% * 0.4641% (0.73 0.02 0.02) = 0.000% HA VAL 24 - HN ALA 91 15.30 +/- 0.62 0.010% * 0.0783% (0.12 0.02 0.02) = 0.000% HA ALA 61 - HN TRP 27 17.28 +/- 0.63 0.005% * 0.1119% (0.18 0.02 0.02) = 0.000% HD2 PRO 68 - HN TRP 27 21.01 +/- 1.20 0.002% * 0.1973% (0.31 0.02 0.02) = 0.000% HA ALA 61 - HN ALA 91 19.85 +/- 0.79 0.002% * 0.0138% (0.02 0.02 0.02) = 0.000% HA LYS+ 38 - HN ALA 91 27.63 +/- 1.29 0.000% * 0.0573% (0.09 0.02 0.02) = 0.000% HD2 PRO 68 - HN ALA 91 27.28 +/- 1.64 0.000% * 0.0244% (0.04 0.02 0.02) = 0.000% Distance limit 3.53 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 = 5.23, residual support = 96.1: O HB2 TRP 27 - HN TRP 27 2.21 +/- 0.08 99.778% * 99.3000% (0.99 5.23 96.06) = 100.000% kept HD2 PRO 93 - HN ALA 91 7.42 +/- 0.40 0.077% * 0.0469% (0.12 0.02 0.02) = 0.000% HA THR 77 - HN ALA 91 6.70 +/- 0.36 0.140% * 0.0249% (0.07 0.02 0.02) = 0.000% HA THR 77 - HN TRP 27 11.60 +/- 0.40 0.005% * 0.2015% (0.53 0.02 0.02) = 0.000% HD2 PRO 93 - HN TRP 27 20.09 +/- 0.45 0.000% * 0.3797% (0.99 0.02 0.02) = 0.000% HB2 TRP 27 - HN ALA 91 15.88 +/- 0.69 0.001% * 0.0469% (0.12 0.02 0.02) = 0.000% Distance limit 3.04 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 = 5.5, residual support = 96.1: O HB3 TRP 27 - HN TRP 27 2.74 +/- 0.10 99.964% * 98.7606% (0.99 5.50 96.06) = 100.000% kept HB3 PHE 60 - HN TRP 27 15.20 +/- 0.68 0.004% * 0.1489% (0.41 0.02 0.02) = 0.000% HB2 PHE 97 - HN TRP 27 18.01 +/- 0.36 0.001% * 0.3549% (0.98 0.02 0.02) = 0.000% QE LYS+ 106 - HN ALA 91 12.58 +/- 1.81 0.017% * 0.0271% (0.07 0.02 0.02) = 0.000% QE LYS+ 106 - HN TRP 27 17.59 +/- 1.63 0.002% * 0.2196% (0.61 0.02 0.02) = 0.000% QE LYS+ 99 - HN TRP 27 18.04 +/- 0.48 0.001% * 0.1905% (0.53 0.02 0.02) = 0.000% HB3 TRP 27 - HN ALA 91 15.14 +/- 0.77 0.004% * 0.0443% (0.12 0.02 0.02) = 0.000% QE LYS+ 38 - HN TRP 27 18.90 +/- 0.38 0.001% * 0.1007% (0.28 0.02 0.02) = 0.000% HB2 PHE 97 - HN ALA 91 17.80 +/- 1.31 0.002% * 0.0439% (0.12 0.02 0.02) = 0.000% HB3 PHE 60 - HN ALA 91 15.62 +/- 1.05 0.003% * 0.0184% (0.05 0.02 0.02) = 0.000% QE LYS+ 102 - HN TRP 27 18.93 +/- 1.27 0.001% * 0.0490% (0.14 0.02 0.02) = 0.000% QE LYS+ 99 - HN ALA 91 23.02 +/- 1.18 0.000% * 0.0235% (0.07 0.02 0.02) = 0.000% QE LYS+ 102 - HN ALA 91 21.48 +/- 1.41 0.000% * 0.0061% (0.02 0.02 0.02) = 0.000% QE LYS+ 38 - HN ALA 91 28.87 +/- 1.29 0.000% * 0.0124% (0.03 0.02 0.02) = 0.000% Distance limit 3.13 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 3.63 +/- 0.33 99.911% * 96.3538% (0.53 0.75 1.50) = 99.999% kept HG2 MET 96 - HN TRP 27 14.45 +/- 0.72 0.032% * 2.9626% (0.61 0.02 0.02) = 0.001% HG2 MET 96 - HN ALA 91 13.64 +/- 1.60 0.043% * 0.3661% (0.07 0.02 0.02) = 0.000% HB3 CYS 21 - HN ALA 91 16.22 +/- 1.03 0.014% * 0.3175% (0.07 0.02 0.02) = 0.000% Distance limit 4.14 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 = 4.42, residual support = 22.1: QG2 THR 26 - HN TRP 27 2.71 +/- 0.31 99.927% * 97.5749% (0.98 4.42 22.12) = 100.000% kept HB2 LYS+ 74 - HN TRP 27 10.82 +/- 0.49 0.031% * 0.3604% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN TRP 27 13.06 +/- 0.72 0.010% * 0.0788% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN TRP 27 20.03 +/- 1.36 0.001% * 0.4491% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN ALA 91 15.13 +/- 1.14 0.005% * 0.0445% (0.10 0.02 0.02) = 0.000% QG2 THR 26 - HN ALA 91 15.53 +/- 0.60 0.003% * 0.0545% (0.12 0.02 0.02) = 0.000% HB3 LEU 40 - HN TRP 27 17.29 +/- 0.77 0.002% * 0.0891% (0.20 0.02 0.02) = 0.000% QD LYS+ 66 - HN TRP 27 22.08 +/- 0.64 0.000% * 0.3440% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN ALA 91 13.51 +/- 1.33 0.012% * 0.0097% (0.02 0.02 0.02) = 0.000% HG LEU 104 - HN TRP 27 19.48 +/- 0.75 0.001% * 0.1251% (0.28 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN TRP 27 25.38 +/- 1.21 0.000% * 0.4491% (1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN ALA 91 14.49 +/- 0.69 0.006% * 0.0110% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 121 - HN TRP 27 23.98 +/- 0.68 0.000% * 0.1251% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN TRP 27 24.49 +/- 0.59 0.000% * 0.0891% (0.20 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN ALA 91 23.55 +/- 1.48 0.000% * 0.0555% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN ALA 91 23.93 +/- 0.96 0.000% * 0.0555% (0.12 0.02 0.02) = 0.000% QD LYS+ 66 - HN ALA 91 24.27 +/- 0.97 0.000% * 0.0425% (0.09 0.02 0.02) = 0.000% HG LEU 104 - HN ALA 91 22.54 +/- 1.24 0.000% * 0.0155% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 121 - HN ALA 91 22.60 +/- 1.08 0.000% * 0.0155% (0.03 0.02 0.02) = 0.000% HB3 LEU 40 - HN ALA 91 23.70 +/- 1.37 0.000% * 0.0110% (0.02 0.02 0.02) = 0.000% Distance limit 4.06 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 = 0.791, support = 2.24, residual support = 7.69: QD2 LEU 80 - HN TRP 27 3.95 +/- 0.34 69.554% * 48.1742% (0.76 2.38 6.38) = 81.119% kept QD1 LEU 73 - HN TRP 27 5.20 +/- 0.38 15.970% * 43.5884% (1.00 1.65 14.38) = 16.852% kept QG1 VAL 83 - HN TRP 27 5.26 +/- 0.42 13.309% * 6.2907% (0.15 1.54 4.50) = 2.027% kept QG2 VAL 41 - HN TRP 27 8.86 +/- 0.40 0.579% * 0.0716% (0.14 0.02 0.02) = 0.001% QD1 LEU 63 - HN TRP 27 15.02 +/- 0.67 0.024% * 0.5275% (1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 91 11.01 +/- 0.61 0.173% * 0.0499% (0.09 0.02 0.02) = 0.000% QD2 LEU 63 - HN TRP 27 16.61 +/- 0.71 0.014% * 0.3207% (0.61 0.02 0.02) = 0.000% QD1 LEU 104 - HN TRP 27 17.64 +/- 0.69 0.010% * 0.2782% (0.53 0.02 0.02) = 0.000% QD2 LEU 115 - HN TRP 27 18.99 +/- 0.43 0.006% * 0.4234% (0.80 0.02 0.02) = 0.000% QG1 VAL 83 - HN ALA 91 10.43 +/- 0.57 0.241% * 0.0101% (0.02 0.02 0.02) = 0.000% QD1 LEU 73 - HN ALA 91 14.64 +/- 1.21 0.035% * 0.0652% (0.12 0.02 0.02) = 0.000% QD1 LEU 63 - HN ALA 91 15.12 +/- 0.75 0.026% * 0.0652% (0.12 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 91 15.22 +/- 0.65 0.024% * 0.0523% (0.10 0.02 0.02) = 0.000% QD2 LEU 63 - HN ALA 91 17.42 +/- 0.70 0.011% * 0.0396% (0.07 0.02 0.02) = 0.000% QG2 VAL 41 - HN ALA 91 15.88 +/- 1.15 0.021% * 0.0088% (0.02 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 91 20.20 +/- 1.01 0.005% * 0.0344% (0.07 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.02 A, kept. Peak 1137 (0.14, 7.73, 123.24 ppm): 4 chemical-shift based assignments, quality = 0.94, support = 0.0199, residual support = 1.77: QG2 VAL 75 - HN TRP 27 4.92 +/- 0.11 98.248% * 43.3149% (0.95 0.02 1.78) = 99.358% kept QG2 VAL 42 - HN TRP 27 12.32 +/- 0.86 0.449% * 45.6877% (1.00 0.02 0.02) = 0.479% QG2 VAL 75 - HN ALA 91 10.43 +/- 0.73 1.189% * 5.3521% (0.12 0.02 0.02) = 0.149% QG2 VAL 42 - HN ALA 91 15.62 +/- 1.40 0.114% * 5.6453% (0.12 0.02 0.02) = 0.015% Distance limit 4.33 A violated in 9 structures by 0.59 A, eliminated. Peak unassigned. Peak 1138 (4.49, 10.20, 129.00 ppm): 4 chemical-shift based assignments, quality = 0.992, support = 0.0199, residual support = 95.5: HA TRP 27 - HE1 TRP 27 6.00 +/- 0.24 99.331% * 30.5528% (1.00 0.02 96.06) = 99.409% kept HA ALA 91 - HE1 TRP 27 15.91 +/- 1.66 0.394% * 28.9660% (0.95 0.02 0.02) = 0.374% HA VAL 107 - HE1 TRP 27 16.55 +/- 0.68 0.238% * 25.5766% (0.84 0.02 0.02) = 0.199% HA PRO 52 - HE1 TRP 27 22.85 +/- 1.17 0.036% * 14.9047% (0.49 0.02 0.02) = 0.018% Distance limit 4.68 A violated in 20 structures by 1.32 A, eliminated. Peak unassigned. Peak 1139 (0.59, 10.20, 129.00 ppm): 7 chemical-shift based assignments, quality = 0.586, support = 0.996, residual support = 7.41: QG1 VAL 83 - HE1 TRP 27 3.62 +/- 1.00 78.574% * 18.7415% (0.41 1.01 4.50) = 63.958% kept QD1 LEU 73 - HE1 TRP 27 5.83 +/- 0.77 16.620% * 38.7407% (0.87 0.99 14.38) = 27.965% kept QD2 LEU 80 - HE1 TRP 27 5.93 +/- 0.66 4.670% * 39.8035% (0.99 0.89 6.38) = 8.073% kept QD1 LEU 63 - HE1 TRP 27 13.25 +/- 0.87 0.053% * 0.7821% (0.87 0.02 0.02) = 0.002% QD1 LEU 104 - HE1 TRP 27 13.91 +/- 1.06 0.045% * 0.7821% (0.87 0.02 0.02) = 0.002% QD2 LEU 115 - HE1 TRP 27 17.01 +/- 0.68 0.010% * 0.8996% (1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HE1 TRP 27 14.87 +/- 1.00 0.027% * 0.2507% (0.28 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 1140 (0.05, 10.20, 129.00 ppm): 2 chemical-shift based assignments, quality = 0.681, support = 1.38, residual support = 10.2: QG2 VAL 43 - HE1 TRP 27 4.36 +/- 0.69 44.807% * 59.6627% (0.99 0.90 8.22) = 54.562% kept QD2 LEU 31 - HE1 TRP 27 4.15 +/- 0.82 55.193% * 40.3373% (0.31 1.96 12.66) = 45.438% kept Distance limit 3.74 A violated in 0 structures by 0.13 A, kept. Peak 1141 (2.19, 8.12, 116.43 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 5.48, residual support = 28.2: HB2 GLU- 25 - HN THR 26 2.68 +/- 0.18 94.864% * 98.9362% (0.90 5.48 28.18) = 99.996% kept HG3 GLU- 29 - HN THR 26 4.62 +/- 0.47 5.127% * 0.0797% (0.20 0.02 1.93) = 0.004% QG GLN 17 - HN THR 26 14.83 +/- 1.35 0.004% * 0.3227% (0.80 0.02 0.02) = 0.000% HB2 MET 96 - HN THR 26 15.13 +/- 0.37 0.003% * 0.1244% (0.31 0.02 0.02) = 0.000% HB VAL 70 - HN THR 26 19.38 +/- 0.47 0.001% * 0.2926% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN THR 26 21.14 +/- 0.16 0.000% * 0.2444% (0.61 0.02 0.02) = 0.000% Distance limit 3.45 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 = 28.2: HB3 GLU- 25 - HN THR 26 3.09 +/- 0.23 98.801% * 95.5080% (0.57 5.27 28.18) = 99.994% kept HG3 GLN 30 - HN THR 26 7.25 +/- 0.95 0.879% * 0.5349% (0.84 0.02 5.76) = 0.005% HB2 GLN 30 - HN THR 26 8.58 +/- 0.47 0.235% * 0.3369% (0.53 0.02 5.76) = 0.001% HB ILE 19 - HN THR 26 10.57 +/- 0.53 0.070% * 0.1267% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN THR 26 15.90 +/- 1.17 0.007% * 0.4894% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HN THR 26 17.03 +/- 0.36 0.004% * 0.4894% (0.76 0.02 0.02) = 0.000% HB3 GLU- 100 - HN THR 26 20.81 +/- 0.63 0.001% * 0.3884% (0.61 0.02 0.02) = 0.000% HB3 PRO 68 - HN THR 26 23.26 +/- 1.68 0.001% * 0.6389% (1.00 0.02 0.02) = 0.000% HB VAL 108 - HN THR 26 22.21 +/- 1.11 0.001% * 0.1976% (0.31 0.02 0.02) = 0.000% HB ILE 119 - HN THR 26 26.26 +/- 0.73 0.000% * 0.3369% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN THR 26 28.46 +/- 0.58 0.000% * 0.5349% (0.84 0.02 0.02) = 0.000% QB GLU- 114 - HN THR 26 24.19 +/- 0.65 0.000% * 0.1597% (0.25 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN THR 26 25.90 +/- 1.10 0.000% * 0.1597% (0.25 0.02 0.02) = 0.000% HG2 PRO 68 - HN THR 26 23.96 +/- 0.58 0.000% * 0.0988% (0.15 0.02 0.02) = 0.000% Distance limit 3.83 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 = 35.5: QG2 THR 26 - HN THR 26 3.29 +/- 0.17 99.956% * 98.0843% (0.95 4.46 35.47) = 100.000% kept HB2 LYS+ 74 - HN THR 26 12.41 +/- 0.57 0.038% * 0.4610% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN THR 26 21.51 +/- 1.34 0.001% * 0.4172% (0.90 0.02 0.02) = 0.000% HB3 LEU 40 - HN THR 26 19.48 +/- 0.79 0.002% * 0.2085% (0.45 0.02 0.02) = 0.000% QD LYS+ 66 - HN THR 26 23.71 +/- 0.63 0.001% * 0.2085% (0.45 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN THR 26 27.94 +/- 1.27 0.000% * 0.3885% (0.84 0.02 0.02) = 0.000% QB ALA 120 - HN THR 26 25.07 +/- 0.42 0.001% * 0.1160% (0.25 0.02 0.02) = 0.000% HG LEU 115 - HN THR 26 25.87 +/- 1.30 0.000% * 0.1160% (0.25 0.02 0.02) = 0.000% Distance limit 3.66 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 = 0.586, support = 0.0196, residual support = 0.0196: HB3 LEU 80 - HN THR 26 8.39 +/- 1.09 55.382% * 8.4695% (0.53 0.02 0.02) = 50.009% kept HB2 LEU 31 - HN THR 26 9.11 +/- 0.39 35.832% * 11.0578% (0.69 0.02 0.02) = 42.244% kept QG2 THR 77 - HN THR 26 12.57 +/- 0.35 5.021% * 7.8357% (0.49 0.02 0.02) = 4.194% kept QB ALA 88 - HN THR 26 16.72 +/- 0.46 0.914% * 13.9639% (0.87 0.02 0.02) = 1.360% kept HB3 ASP- 44 - HN THR 26 15.01 +/- 0.86 1.881% * 4.9686% (0.31 0.02 0.02) = 0.996% HG2 LYS+ 38 - HN THR 26 19.92 +/- 0.21 0.326% * 16.0623% (1.00 0.02 0.02) = 0.559% HG2 LYS+ 99 - HN THR 26 21.70 +/- 0.64 0.198% * 15.5357% (0.97 0.02 0.02) = 0.328% HB2 LEU 63 - HN THR 26 19.89 +/- 0.65 0.323% * 6.6181% (0.41 0.02 0.02) = 0.228% HG2 LYS+ 111 - HN THR 26 28.18 +/- 0.61 0.040% * 12.3026% (0.76 0.02 0.02) = 0.053% QB ALA 124 - HN THR 26 25.31 +/- 1.24 0.083% * 3.1858% (0.20 0.02 0.02) = 0.028% Distance limit 4.40 A violated in 20 structures by 3.16 A, eliminated. Peak unassigned. Peak 1145 (3.76, 8.78, 120.28 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.62, residual support = 39.1: O HA VAL 24 - HN GLU- 25 3.60 +/- 0.02 99.993% * 99.4526% (0.92 5.62 39.07) = 100.000% kept HA LYS+ 38 - HN GLU- 25 20.07 +/- 0.26 0.003% * 0.1575% (0.41 0.02 0.02) = 0.000% HA ALA 61 - HN GLU- 25 20.96 +/- 0.62 0.003% * 0.1575% (0.41 0.02 0.02) = 0.000% HD2 PRO 68 - HN GLU- 25 25.00 +/- 1.17 0.001% * 0.2324% (0.61 0.02 0.02) = 0.000% Distance limit 4.07 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 = 6.16, residual support = 127.1: O HB2 GLU- 25 - HN GLU- 25 2.43 +/- 0.42 99.066% * 98.5888% (0.61 6.16 127.12) = 99.998% kept HG3 GLU- 29 - HN GLU- 25 6.02 +/- 0.65 0.621% * 0.2365% (0.45 0.02 0.23) = 0.002% HB3 GLU- 29 - HN GLU- 25 7.28 +/- 0.88 0.311% * 0.0814% (0.15 0.02 0.23) = 0.000% QG GLN 17 - HN GLU- 25 17.23 +/- 1.26 0.001% * 0.2568% (0.49 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLU- 25 18.23 +/- 0.71 0.001% * 0.1467% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLU- 25 22.64 +/- 0.21 0.000% * 0.4731% (0.90 0.02 0.02) = 0.000% HB VAL 70 - HN GLU- 25 21.32 +/- 0.48 0.000% * 0.2169% (0.41 0.02 0.02) = 0.000% Distance limit 3.02 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 = 5.99, residual support = 127.1: O HB3 GLU- 25 - HN GLU- 25 3.01 +/- 0.63 99.710% * 96.0283% (0.57 5.99 127.12) = 99.999% kept HG3 GLN 30 - HN GLU- 25 9.77 +/- 0.91 0.173% * 0.4729% (0.84 0.02 0.02) = 0.001% HB2 GLN 30 - HN GLU- 25 10.72 +/- 0.41 0.083% * 0.2979% (0.53 0.02 0.02) = 0.000% HB ILE 19 - HN GLU- 25 13.05 +/- 0.51 0.024% * 0.1120% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN GLU- 25 18.35 +/- 1.21 0.004% * 0.4327% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HN GLU- 25 19.58 +/- 0.30 0.002% * 0.4327% (0.76 0.02 0.02) = 0.000% HB3 GLU- 100 - HN GLU- 25 21.67 +/- 0.62 0.001% * 0.3434% (0.61 0.02 0.02) = 0.000% HB3 PRO 68 - HN GLU- 25 25.62 +/- 1.53 0.000% * 0.5649% (1.00 0.02 0.02) = 0.000% HB VAL 108 - HN GLU- 25 22.08 +/- 1.13 0.001% * 0.1747% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN GLU- 25 28.89 +/- 0.68 0.000% * 0.4729% (0.84 0.02 0.02) = 0.000% QB GLU- 114 - HN GLU- 25 24.61 +/- 0.67 0.001% * 0.1412% (0.25 0.02 0.02) = 0.000% HB ILE 119 - HN GLU- 25 27.65 +/- 0.82 0.000% * 0.2979% (0.53 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN GLU- 25 26.81 +/- 1.11 0.000% * 0.1412% (0.25 0.02 0.02) = 0.000% HG2 PRO 68 - HN GLU- 25 26.24 +/- 0.56 0.000% * 0.0874% (0.15 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.06 A, kept. Peak 1148 (1.29, 8.78, 120.28 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 3.33, residual support = 6.39: QG2 THR 23 - HN GLU- 25 4.18 +/- 0.13 99.658% * 98.6404% (0.73 3.33 6.39) = 99.999% kept QG2 THR 77 - HN GLU- 25 12.29 +/- 0.38 0.157% * 0.5929% (0.73 0.02 0.02) = 0.001% QB ALA 34 - HN GLU- 25 12.72 +/- 0.29 0.127% * 0.3064% (0.38 0.02 0.02) = 0.000% QB ALA 88 - HN GLU- 25 15.41 +/- 0.53 0.041% * 0.2785% (0.34 0.02 0.02) = 0.000% QG2 ILE 56 - HN GLU- 25 17.94 +/- 1.39 0.017% * 0.1818% (0.22 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.05 A, kept. Peak 1149 (1.07, 8.78, 120.28 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.79, residual support = 39.1: QG2 VAL 24 - HN GLU- 25 3.32 +/- 0.43 99.997% * 99.2740% (0.97 4.79 39.07) = 100.000% kept HG LEU 63 - HN GLU- 25 23.56 +/- 0.90 0.001% * 0.3724% (0.87 0.02 0.02) = 0.000% QG1 VAL 107 - HN GLU- 25 20.64 +/- 0.45 0.002% * 0.1611% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 112 - HN GLU- 25 29.54 +/- 1.04 0.000% * 0.1925% (0.45 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.04 A, kept. Peak 1150 (2.52, 8.78, 120.28 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 5.41, residual support = 127.1: HG2 GLU- 25 - HN GLU- 25 3.55 +/- 0.42 99.976% * 99.4449% (0.97 5.41 127.12) = 100.000% kept HB3 TRP 87 - HN GLU- 25 15.25 +/- 0.70 0.020% * 0.1177% (0.31 0.02 0.02) = 0.000% HB3 PHE 95 - HN GLU- 25 19.78 +/- 0.55 0.004% * 0.1856% (0.49 0.02 0.02) = 0.000% HG2 GLN 116 - HN GLU- 25 30.12 +/- 0.70 0.000% * 0.1567% (0.41 0.02 0.02) = 0.000% HG3 GLN 116 - HN GLU- 25 31.05 +/- 0.56 0.000% * 0.0951% (0.25 0.02 0.02) = 0.000% Distance limit 4.39 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 = 65.7: O HA VAL 24 - HN VAL 24 2.80 +/- 0.02 99.999% * 99.2921% (0.92 4.34 65.72) = 100.000% kept HA ALA 61 - HN VAL 24 20.15 +/- 0.64 0.001% * 0.2037% (0.41 0.02 0.02) = 0.000% HA LYS+ 38 - HN VAL 24 21.25 +/- 0.42 0.001% * 0.2037% (0.41 0.02 0.02) = 0.000% HD2 PRO 68 - HN VAL 24 25.16 +/- 1.27 0.000% * 0.3005% (0.61 0.02 0.02) = 0.000% Distance limit 3.65 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 = 65.7: O HB VAL 24 - HN VAL 24 2.36 +/- 0.23 99.738% * 98.7879% (0.95 4.68 65.72) = 100.000% kept HB3 GLU- 79 - HN VAL 24 6.96 +/- 0.89 0.254% * 0.0688% (0.15 0.02 0.02) = 0.000% QB GLN 32 - HN VAL 24 11.76 +/- 0.55 0.008% * 0.3999% (0.90 0.02 0.02) = 0.000% HG3 GLU- 100 - HN VAL 24 22.68 +/- 0.98 0.000% * 0.4371% (0.98 0.02 0.02) = 0.000% HB2 PRO 68 - HN VAL 24 25.72 +/- 1.27 0.000% * 0.3063% (0.69 0.02 0.02) = 0.000% Distance limit 3.19 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 = 25.2: QG2 THR 23 - HN VAL 24 3.52 +/- 0.23 99.767% * 99.1630% (0.73 5.43 25.19) = 99.999% kept QG2 THR 77 - HN VAL 24 10.35 +/- 0.46 0.161% * 0.3650% (0.73 0.02 0.02) = 0.001% QB ALA 34 - HN VAL 24 13.46 +/- 0.36 0.034% * 0.1886% (0.38 0.02 0.02) = 0.000% QB ALA 88 - HN VAL 24 13.88 +/- 0.60 0.027% * 0.1715% (0.34 0.02 0.02) = 0.000% QG2 ILE 56 - HN VAL 24 16.47 +/- 1.44 0.011% * 0.1119% (0.22 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.01 A, kept. Peak 1154 (1.10, 9.21, 123.27 ppm): 6 chemical-shift based assignments, quality = 0.873, support = 4.13, residual support = 65.7: QG1 VAL 24 - HN VAL 24 2.25 +/- 0.47 88.727% * 77.1725% (0.90 4.09 65.72) = 96.522% kept QG2 VAL 24 - HN VAL 24 3.60 +/- 0.17 11.267% * 21.8965% (0.20 5.26 65.72) = 3.478% kept HB3 LEU 31 - HN VAL 24 12.38 +/- 0.49 0.005% * 0.0937% (0.22 0.02 0.02) = 0.000% QG1 VAL 107 - HN VAL 24 19.64 +/- 0.56 0.000% * 0.4171% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN VAL 24 28.73 +/- 1.04 0.000% * 0.3370% (0.80 0.02 0.02) = 0.000% HG13 ILE 119 - HN VAL 24 24.03 +/- 1.02 0.000% * 0.0833% (0.20 0.02 0.02) = 0.000% Distance limit 3.23 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 = 0.764, support = 2.96, residual support = 9.13: QD2 LEU 80 - HN VAL 24 2.63 +/- 0.36 94.225% * 96.4098% (0.76 2.96 9.13) = 99.991% kept QG1 VAL 83 - HN VAL 24 4.64 +/- 0.65 5.668% * 0.1313% (0.15 0.02 1.15) = 0.008% QD1 LEU 73 - HN VAL 24 8.64 +/- 0.48 0.090% * 0.8491% (1.00 0.02 0.02) = 0.001% QG2 VAL 41 - HN VAL 24 11.95 +/- 0.53 0.013% * 0.1152% (0.14 0.02 0.02) = 0.000% QD1 LEU 63 - HN VAL 24 17.51 +/- 0.71 0.001% * 0.8491% (1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HN VAL 24 19.35 +/- 0.69 0.001% * 0.5162% (0.61 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 24 20.87 +/- 0.50 0.000% * 0.6815% (0.80 0.02 0.02) = 0.000% QD1 LEU 104 - HN VAL 24 20.54 +/- 0.71 0.001% * 0.4477% (0.53 0.02 0.02) = 0.000% Distance limit 3.64 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 = 5.05, residual support = 23.4: HB2 HIS 22 - HN THR 23 4.41 +/- 0.28 99.976% * 99.6135% (0.99 5.05 23.41) = 100.000% kept HA LEU 63 - HN THR 23 20.36 +/- 0.56 0.011% * 0.3326% (0.84 0.02 0.02) = 0.000% HA2 GLY 101 - HN THR 23 20.14 +/- 1.99 0.013% * 0.0539% (0.14 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.11 A, kept. Peak 1157 (3.23, 7.33, 104.59 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 5.66, residual support = 23.4: HB3 HIS 22 - HN THR 23 3.91 +/- 0.26 99.983% * 99.7192% (0.76 5.66 23.41) = 100.000% kept HB2 PHE 95 - HN THR 23 17.80 +/- 0.58 0.013% * 0.0912% (0.20 0.02 0.02) = 0.000% HD3 ARG+ 54 - HN THR 23 22.01 +/- 2.20 0.005% * 0.1895% (0.41 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.01 A, kept. Peak 1158 (2.58, 7.33, 104.59 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 1.94, residual support = 4.05: HB3 CYS 21 - HN THR 23 3.53 +/- 0.45 100.000% *100.0000% (1.00 1.94 4.05) = 100.000% kept Distance limit 4.31 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 = 2.09, residual support = 14.2: QG2 THR 26 - HN THR 23 2.81 +/- 0.32 99.883% * 94.8939% (0.73 2.09 14.18) = 99.999% kept HB2 LYS+ 74 - HN THR 23 9.29 +/- 0.69 0.114% * 1.1835% (0.95 0.02 0.02) = 0.001% HB3 LEU 40 - HN THR 23 19.42 +/- 0.74 0.001% * 0.9085% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN THR 23 19.38 +/- 1.42 0.001% * 0.8093% (0.65 0.02 0.02) = 0.000% HG LEU 115 - HN THR 23 23.07 +/- 1.44 0.000% * 0.6090% (0.49 0.02 0.02) = 0.000% QB ALA 120 - HN THR 23 23.60 +/- 0.58 0.000% * 0.6090% (0.49 0.02 0.02) = 0.000% QD LYS+ 66 - HN THR 23 22.12 +/- 0.81 0.001% * 0.2785% (0.22 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN THR 23 26.73 +/- 1.05 0.000% * 0.7083% (0.57 0.02 0.02) = 0.000% Distance limit 4.22 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 = 4.79, residual support = 19.4: QG2 THR 23 - HN THR 23 3.44 +/- 0.34 99.693% * 97.7209% (0.41 4.79 19.36) = 99.997% kept QG2 THR 77 - HN THR 23 9.74 +/- 0.51 0.236% * 0.9573% (0.97 0.02 0.02) = 0.002% QB ALA 88 - HN THR 23 15.36 +/- 0.54 0.015% * 0.6417% (0.65 0.02 0.02) = 0.000% QB ALA 34 - HN THR 23 12.35 +/- 0.35 0.053% * 0.1531% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN THR 23 21.87 +/- 0.30 0.002% * 0.3062% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN THR 23 22.27 +/- 0.60 0.001% * 0.2208% (0.22 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.01 A, kept. Peak 1161 (0.57, 7.33, 104.59 ppm): 8 chemical-shift based assignments, quality = 0.32, support = 2.24, residual support = 7.2: QD2 LEU 80 - HN THR 23 3.21 +/- 0.69 48.889% * 49.3426% (0.20 3.16 7.20) = 51.199% kept QD1 LEU 80 - HN THR 23 3.27 +/- 0.88 50.706% * 45.3381% (0.45 1.28 7.20) = 48.793% kept QD1 LEU 73 - HN THR 23 6.74 +/- 0.22 0.373% * 0.8310% (0.53 0.02 0.02) = 0.007% QG2 VAL 41 - HN THR 23 11.13 +/- 0.51 0.018% * 1.0217% (0.65 0.02 0.02) = 0.000% QD2 LEU 98 - HN THR 23 12.50 +/- 0.59 0.009% * 0.7081% (0.45 0.02 0.02) = 0.000% QD1 LEU 63 - HN THR 23 15.26 +/- 0.75 0.003% * 0.8310% (0.53 0.02 0.02) = 0.000% QD2 LEU 63 - HN THR 23 17.04 +/- 0.70 0.001% * 1.5759% (1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HN THR 23 18.70 +/- 0.57 0.001% * 0.3516% (0.22 0.02 0.02) = 0.000% Distance limit 3.71 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 = 33.4: O HB3 HIS 22 - HN HIS 22 2.63 +/- 0.24 99.999% * 99.5718% (0.98 3.44 33.39) = 100.000% kept HD3 ARG+ 54 - HN HIS 22 20.95 +/- 2.40 0.001% * 0.4282% (0.73 0.02 0.02) = 0.000% Distance limit 3.91 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 = 0.263, support = 6.54, residual support = 161.3: HG3 ARG+ 54 - HN ARG+ 54 3.52 +/- 0.42 81.473% * 95.0244% (0.26 6.55 161.60) = 99.845% kept QB ALA 57 - HN ARG+ 54 4.88 +/- 0.64 14.263% * 0.7973% (0.72 0.02 0.02) = 0.147% QB ALA 57 - HN ASP- 62 6.07 +/- 0.17 3.744% * 0.1492% (0.14 0.02 0.02) = 0.007% HD2 LYS+ 74 - HN ARG+ 54 11.44 +/- 1.07 0.091% * 0.4677% (0.42 0.02 0.02) = 0.001% HD2 LYS+ 74 - HN ASP- 62 9.09 +/- 0.57 0.320% * 0.0875% (0.08 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ARG+ 54 14.41 +/- 0.55 0.022% * 0.8354% (0.76 0.02 0.02) = 0.000% HB3 LEU 123 - HN ASP- 62 12.81 +/- 0.70 0.045% * 0.1913% (0.17 0.02 0.02) = 0.000% HG3 ARG+ 54 - HN ASP- 62 13.85 +/- 0.81 0.027% * 0.0543% (0.05 0.02 0.02) = 0.000% QD LYS+ 33 - HN ASP- 62 17.43 +/- 1.51 0.007% * 0.1913% (0.17 0.02 0.02) = 0.000% HB3 LEU 123 - HN ARG+ 54 23.23 +/- 1.01 0.001% * 1.0226% (0.93 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ASP- 62 17.73 +/- 0.41 0.006% * 0.1563% (0.14 0.02 0.02) = 0.000% QD LYS+ 33 - HN ARG+ 54 24.61 +/- 1.15 0.001% * 1.0226% (0.93 0.02 0.02) = 0.000% Distance limit 4.12 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 2.52 +/- 0.36 99.947% * 99.4007% (0.90 3.40 28.90) = 100.000% kept HB2 PHE 45 - HN CYS 21 10.50 +/- 0.34 0.027% * 0.1141% (0.18 0.02 0.02) = 0.000% QE LYS+ 111 - HN ILE 119 11.23 +/- 0.97 0.022% * 0.0635% (0.10 0.02 0.02) = 0.000% HB2 PHE 45 - HN ILE 119 14.92 +/- 0.68 0.003% * 0.0360% (0.06 0.02 0.02) = 0.000% HB2 CYS 21 - HN ILE 119 19.59 +/- 0.66 0.001% * 0.1846% (0.28 0.02 0.02) = 0.000% QE LYS+ 111 - HN CYS 21 21.24 +/- 0.33 0.000% * 0.2010% (0.31 0.02 0.02) = 0.000% Distance limit 3.31 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 3.47 +/- 0.22 99.940% * 98.9110% (0.53 3.33 28.90) = 100.000% kept HG2 MET 96 - HN CYS 21 14.23 +/- 0.41 0.022% * 0.6849% (0.61 0.02 0.02) = 0.000% HG2 MET 96 - HN ILE 119 13.15 +/- 0.43 0.036% * 0.2164% (0.19 0.02 0.02) = 0.000% HB3 CYS 21 - HN ILE 119 20.77 +/- 0.59 0.002% * 0.1877% (0.17 0.02 0.02) = 0.000% Distance limit 3.83 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 = 0.265, support = 0.0187, residual support = 0.294: HG LEU 123 - HN ILE 119 6.75 +/- 0.52 45.284% * 3.5886% (0.32 0.02 0.46) = 63.293% kept HB3 ASP- 105 - HN ILE 119 7.06 +/- 0.26 33.675% * 1.1101% (0.10 0.02 0.02) = 14.559% kept QB LYS+ 66 - HN ILE 119 8.51 +/- 0.59 11.970% * 2.1815% (0.19 0.02 0.02) = 10.170% kept HB VAL 41 - HN CYS 21 13.05 +/- 0.77 0.922% * 9.1141% (0.80 0.02 0.02) = 3.273% kept QB LYS+ 33 - HN CYS 21 11.03 +/- 0.54 2.370% * 2.5341% (0.22 0.02 0.02) = 2.339% kept HG3 PRO 68 - HN ILE 119 13.96 +/- 2.97 1.447% * 1.4786% (0.13 0.02 0.02) = 0.833% QB LYS+ 66 - HN CYS 21 15.76 +/- 0.38 0.270% * 6.9036% (0.61 0.02 0.02) = 0.727% HG12 ILE 103 - HN CYS 21 17.37 +/- 0.70 0.154% * 10.5070% (0.92 0.02 0.02) = 0.630% HB3 PRO 52 - HN ILE 119 15.03 +/- 1.33 0.410% * 3.5886% (0.32 0.02 0.02) = 0.573% HB3 PRO 52 - HN CYS 21 18.38 +/- 0.84 0.111% * 11.3569% (1.00 0.02 0.02) = 0.493% HG12 ILE 103 - HN ILE 119 15.15 +/- 0.59 0.352% * 3.3201% (0.29 0.02 0.02) = 0.456% HG2 PRO 93 - HN CYS 21 15.65 +/- 0.75 0.295% * 3.8825% (0.34 0.02 0.02) = 0.447% HB VAL 41 - HN ILE 119 14.90 +/- 0.75 0.386% * 2.8799% (0.25 0.02 0.02) = 0.433% HG2 PRO 93 - HN ILE 119 13.44 +/- 0.48 0.721% * 1.2268% (0.11 0.02 0.02) = 0.345% HG2 ARG+ 54 - HN CYS 21 17.11 +/- 1.55 0.195% * 3.8825% (0.34 0.02 0.02) = 0.295% HG3 PRO 68 - HN CYS 21 18.58 +/- 0.72 0.103% * 4.6793% (0.41 0.02 0.02) = 0.187% HB ILE 103 - HN ILE 119 15.27 +/- 0.37 0.327% * 1.3499% (0.12 0.02 0.02) = 0.172% HG LEU 123 - HN CYS 21 21.94 +/- 1.26 0.039% * 11.3569% (1.00 0.02 0.02) = 0.171% HB3 ASP- 105 - HN CYS 21 18.52 +/- 0.44 0.102% * 3.5131% (0.31 0.02 0.02) = 0.140% HB ILE 103 - HN CYS 21 19.71 +/- 0.56 0.071% * 4.2718% (0.38 0.02 0.02) = 0.117% HB3 GLN 90 - HN CYS 21 17.68 +/- 0.55 0.137% * 1.9934% (0.18 0.02 0.02) = 0.106% QB LYS+ 102 - HN ILE 119 15.15 +/- 0.34 0.346% * 0.6299% (0.06 0.02 0.02) = 0.085% QB LYS+ 102 - HN CYS 21 19.24 +/- 0.61 0.082% * 1.9934% (0.18 0.02 0.02) = 0.064% HG2 ARG+ 54 - HN ILE 119 17.98 +/- 1.04 0.129% * 1.2268% (0.11 0.02 0.02) = 0.062% QB LYS+ 33 - HN ILE 119 19.46 +/- 0.65 0.076% * 0.8007% (0.07 0.02 0.02) = 0.024% HB3 GLN 90 - HN ILE 119 23.42 +/- 0.46 0.025% * 0.6299% (0.06 0.02 0.02) = 0.006% Distance limit 3.49 A violated in 20 structures by 2.42 A, eliminated. Peak unassigned. Peak 1168 (1.13, 7.93, 121.01 ppm): 14 chemical-shift based assignments, quality = 0.53, support = 5.6, residual support = 146.7: HG13 ILE 119 - HN ILE 119 3.21 +/- 0.57 60.624% * 41.3722% (0.31 7.09 254.53) = 55.070% kept QB ALA 20 - HN CYS 21 3.56 +/- 0.02 35.890% * 57.0129% (0.80 3.78 14.61) = 44.927% kept QG2 VAL 107 - HN ILE 119 5.69 +/- 0.33 2.486% * 0.0265% (0.07 0.02 0.02) = 0.001% HG2 LYS+ 121 - HN ILE 119 7.00 +/- 0.45 0.621% * 0.0490% (0.13 0.02 0.98) = 0.001% QG1 VAL 24 - HN CYS 21 9.05 +/- 0.45 0.143% * 0.1163% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN ILE 119 8.79 +/- 1.21 0.193% * 0.0490% (0.13 0.02 0.02) = 0.000% HB3 LEU 31 - HN CYS 21 12.11 +/- 0.61 0.023% * 0.3638% (0.97 0.02 0.02) = 0.000% HG13 ILE 119 - HN CYS 21 16.64 +/- 0.85 0.004% * 0.3695% (0.98 0.02 0.02) = 0.000% QG2 VAL 107 - HN CYS 21 13.83 +/- 0.34 0.011% * 0.0839% (0.22 0.02 0.02) = 0.000% QB ALA 20 - HN ILE 119 17.34 +/- 0.59 0.003% * 0.0954% (0.25 0.02 0.02) = 0.000% HB3 LEU 31 - HN ILE 119 20.13 +/- 1.06 0.001% * 0.1149% (0.30 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN CYS 21 21.48 +/- 0.86 0.001% * 0.1550% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN CYS 21 23.60 +/- 0.70 0.000% * 0.1550% (0.41 0.02 0.02) = 0.000% QG1 VAL 24 - HN ILE 119 21.51 +/- 1.16 0.001% * 0.0368% (0.10 0.02 0.02) = 0.000% Distance limit 3.44 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 = 0.522, support = 1.55, residual support = 4.93: QD2 LEU 73 - HN CYS 21 5.25 +/- 0.36 40.245% * 73.0888% (0.57 1.68 5.72) = 85.907% kept QD1 ILE 19 - HN CYS 21 5.63 +/- 0.47 28.671% * 14.7444% (0.22 0.86 0.13) = 12.346% kept QG2 VAL 18 - HN CYS 21 6.81 +/- 0.73 9.613% * 4.5916% (0.65 0.09 0.02) = 1.289% kept QG2 THR 46 - HN CYS 21 6.74 +/- 0.47 9.241% * 0.8069% (0.53 0.02 0.02) = 0.218% QG1 VAL 43 - HN CYS 21 7.90 +/- 0.68 3.987% * 1.3303% (0.87 0.02 0.02) = 0.155% HG LEU 31 - HN CYS 21 9.73 +/- 0.82 1.128% * 1.1137% (0.73 0.02 0.02) = 0.037% QD1 ILE 56 - HN ILE 119 7.24 +/- 0.35 5.732% * 0.1496% (0.10 0.02 0.02) = 0.025% QG1 VAL 41 - HN CYS 21 12.04 +/- 0.46 0.270% * 1.5033% (0.98 0.02 0.02) = 0.012% QG1 VAL 43 - HN ILE 119 12.14 +/- 0.45 0.258% * 0.4204% (0.27 0.02 0.02) = 0.003% QG2 VAL 18 - HN ILE 119 11.96 +/- 0.64 0.295% * 0.3135% (0.20 0.02 0.02) = 0.003% QG1 VAL 41 - HN ILE 119 13.41 +/- 0.30 0.139% * 0.4750% (0.31 0.02 0.02) = 0.002% QD2 LEU 73 - HN ILE 119 12.92 +/- 0.95 0.198% * 0.2744% (0.18 0.02 0.02) = 0.002% QD1 ILE 56 - HN CYS 21 14.10 +/- 0.38 0.103% * 0.4734% (0.31 0.02 0.02) = 0.001% QG2 THR 46 - HN ILE 119 14.85 +/- 0.79 0.079% * 0.2550% (0.17 0.02 0.02) = 0.001% HG LEU 31 - HN ILE 119 19.45 +/- 0.99 0.015% * 0.3519% (0.23 0.02 0.02) = 0.000% QD1 ILE 19 - HN ILE 119 17.77 +/- 0.55 0.026% * 0.1079% (0.07 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.37 A, kept. Peak 1170 (0.57, 7.93, 121.01 ppm): 16 chemical-shift based assignments, quality = 0.327, support = 3.74, residual support = 6.01: QD1 LEU 73 - HN CYS 21 4.94 +/- 0.30 9.049% * 72.5904% (0.53 4.29 5.72) = 52.796% kept QD2 LEU 115 - HN ILE 119 3.72 +/- 0.44 49.678% * 8.5805% (0.07 3.80 8.09) = 34.261% kept QD1 LEU 63 - HN ILE 119 4.58 +/- 0.33 14.071% * 8.8463% (0.17 1.66 2.17) = 10.005% kept QD1 LEU 80 - HN CYS 21 5.90 +/- 1.11 4.948% * 4.9337% (0.45 0.34 0.02) = 1.962% kept QD2 LEU 80 - HN CYS 21 6.26 +/- 0.72 3.215% * 2.5603% (0.20 0.40 0.02) = 0.662% QD2 LEU 63 - HN ILE 119 4.36 +/- 0.31 18.628% * 0.2026% (0.32 0.02 2.17) = 0.303% QG2 VAL 41 - HN CYS 21 9.63 +/- 0.46 0.176% * 0.4156% (0.65 0.02 0.02) = 0.006% QD1 LEU 63 - HN CYS 21 11.31 +/- 0.64 0.065% * 0.3380% (0.53 0.02 0.02) = 0.002% QD2 LEU 98 - HN CYS 21 11.37 +/- 0.59 0.062% * 0.2881% (0.45 0.02 0.02) = 0.001% QD2 LEU 63 - HN CYS 21 13.03 +/- 0.58 0.027% * 0.6411% (1.00 0.02 0.02) = 0.001% QG2 VAL 41 - HN ILE 119 13.41 +/- 0.45 0.023% * 0.1313% (0.20 0.02 0.02) = 0.000% QD2 LEU 98 - HN ILE 119 13.02 +/- 0.37 0.027% * 0.0910% (0.14 0.02 0.02) = 0.000% QD2 LEU 115 - HN CYS 21 14.80 +/- 0.51 0.012% * 0.1430% (0.22 0.02 0.02) = 0.000% QD1 LEU 73 - HN ILE 119 14.78 +/- 0.52 0.013% * 0.1068% (0.17 0.02 0.02) = 0.000% QD1 LEU 80 - HN ILE 119 19.16 +/- 1.32 0.003% * 0.0910% (0.14 0.02 0.02) = 0.000% QD2 LEU 80 - HN ILE 119 19.23 +/- 0.76 0.003% * 0.0402% (0.06 0.02 0.02) = 0.000% Distance limit 4.34 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 = 0.285, support = 5.61, residual support = 41.1: HN THR 118 - HN ILE 119 2.57 +/- 0.14 96.705% * 52.8421% (0.28 5.69 41.86) = 97.364% kept HN GLN 116 - HN ILE 119 4.60 +/- 0.11 3.058% * 45.2057% (0.53 2.57 14.21) = 2.634% kept HN GLU- 114 - HN ILE 119 7.58 +/- 0.15 0.157% * 0.6320% (0.95 0.02 0.02) = 0.002% HN PHE 60 - HN ILE 119 9.00 +/- 0.26 0.057% * 0.0904% (0.14 0.02 0.02) = 0.000% HN LEU 71 - HN ILE 119 13.74 +/- 0.65 0.005% * 0.6320% (0.95 0.02 0.02) = 0.000% HN LEU 71 - HN CYS 21 12.68 +/- 0.20 0.007% * 0.1997% (0.30 0.02 0.02) = 0.000% HN PHE 60 - HN CYS 21 12.07 +/- 0.61 0.010% * 0.0286% (0.04 0.02 0.02) = 0.000% HN GLU- 114 - HN CYS 21 22.13 +/- 0.34 0.000% * 0.1997% (0.30 0.02 0.02) = 0.000% HN GLN 116 - HN CYS 21 20.49 +/- 0.59 0.000% * 0.1111% (0.17 0.02 0.02) = 0.000% HN THR 118 - HN CYS 21 20.44 +/- 0.43 0.000% * 0.0587% (0.09 0.02 0.02) = 0.000% Distance limit 3.15 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 = 0.517, support = 2.56, residual support = 12.8: QE PHE 59 - HN ILE 119 3.81 +/- 0.28 82.104% * 24.8556% (0.22 2.94 12.99) = 62.062% kept HN HIS 122 - HN ILE 119 5.00 +/- 0.19 17.018% * 73.2885% (1.00 1.93 12.59) = 37.929% kept HN PHE 59 - HN ILE 119 8.54 +/- 0.34 0.692% * 0.4299% (0.57 0.02 12.99) = 0.009% HH2 TRP 87 - HN CYS 21 13.87 +/- 0.69 0.039% * 0.2394% (0.32 0.02 0.02) = 0.000% QE PHE 59 - HN CYS 21 11.65 +/- 0.69 0.113% * 0.0534% (0.07 0.02 0.02) = 0.000% HH2 TRP 87 - HN ILE 119 19.32 +/- 0.78 0.005% * 0.7577% (1.00 0.02 0.02) = 0.000% HN PHE 59 - HN CYS 21 14.78 +/- 0.66 0.026% * 0.1359% (0.18 0.02 0.02) = 0.000% HN HIS 122 - HN CYS 21 20.11 +/- 0.66 0.004% * 0.2394% (0.32 0.02 0.02) = 0.000% Distance limit 3.96 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 = 2.97, residual support = 14.6: HN ALA 20 - HN CYS 21 4.19 +/- 0.07 99.992% * 99.7879% (0.95 2.97 14.61) = 100.000% kept HN ALA 20 - HN ILE 119 20.31 +/- 0.54 0.008% * 0.2121% (0.30 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.01 A, kept. Peak 1175 (7.42, 7.92, 121.27 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.94, residual support = 49.0: T HN ALA 120 - HN ILE 119 2.76 +/- 0.08 96.830% * 99.4047% (1.00 10.00 5.94 49.02) = 99.997% kept HE21 GLN 116 - HN ILE 119 5.28 +/- 0.72 3.067% * 0.0796% (0.80 1.00 0.02 14.21) = 0.003% HN ALA 57 - HN ILE 119 11.74 +/- 0.83 0.019% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% HN ALA 124 - HN ILE 119 10.55 +/- 0.38 0.032% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HE21 GLN 17 - HN CYS 21 10.96 +/- 1.99 0.044% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% T HN ALA 120 - HN CYS 21 21.22 +/- 0.57 0.000% * 0.3141% (0.32 10.00 0.02 0.02) = 0.000% HN ALA 57 - HN CYS 21 14.36 +/- 0.68 0.005% * 0.0228% (0.23 1.00 0.02 0.02) = 0.000% HE21 GLN 17 - HN ILE 119 20.42 +/- 1.10 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HE21 GLN 116 - HN CYS 21 22.36 +/- 1.16 0.000% * 0.0252% (0.25 1.00 0.02 0.02) = 0.000% HE21 GLN 90 - HN CYS 21 18.47 +/- 1.66 0.001% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HE21 GLN 90 - HN ILE 119 24.91 +/- 1.69 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HN ALA 124 - HN CYS 21 23.08 +/- 1.13 0.000% * 0.0078% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.20 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 = 5.31, residual support = 41.9: HB THR 118 - HN ILE 119 3.20 +/- 0.22 99.915% * 98.0509% (0.98 5.31 41.86) = 100.000% kept HB3 SER 82 - HN CYS 21 12.66 +/- 0.69 0.029% * 0.0490% (0.13 0.02 0.02) = 0.000% QB SER 13 - HN CYS 21 14.88 +/- 2.04 0.016% * 0.0865% (0.23 0.02 0.02) = 0.000% HB THR 39 - HN ILE 119 17.51 +/- 0.56 0.004% * 0.2880% (0.76 0.02 0.02) = 0.000% HB THR 39 - HN CYS 21 14.58 +/- 0.47 0.013% * 0.0910% (0.24 0.02 0.02) = 0.000% HA ILE 89 - HN CYS 21 15.50 +/- 0.73 0.009% * 0.1068% (0.28 0.02 0.02) = 0.000% HA ILE 89 - HN ILE 119 19.39 +/- 0.48 0.002% * 0.3380% (0.90 0.02 0.02) = 0.000% HB3 SER 37 - HN CYS 21 16.33 +/- 0.39 0.006% * 0.1068% (0.28 0.02 0.02) = 0.000% HB3 SER 37 - HN ILE 119 20.84 +/- 0.58 0.001% * 0.3380% (0.90 0.02 0.02) = 0.000% HB THR 118 - HN CYS 21 18.86 +/- 0.47 0.003% * 0.1167% (0.31 0.02 0.02) = 0.000% QB SER 13 - HN ILE 119 23.25 +/- 1.60 0.001% * 0.2736% (0.73 0.02 0.02) = 0.000% HB3 SER 82 - HN ILE 119 26.48 +/- 0.93 0.000% * 0.1549% (0.41 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.05 A, kept. Peak 1178 (2.26, 7.92, 121.27 ppm): 20 chemical-shift based assignments, quality = 0.897, support = 7.8, residual support = 254.5: HG12 ILE 119 - HN ILE 119 2.40 +/- 0.18 99.491% * 97.7194% (0.90 7.80 254.53) = 100.000% kept HB2 ASP- 44 - HN CYS 21 7.40 +/- 0.54 0.145% * 0.0791% (0.28 0.02 0.02) = 0.000% HB2 ASP- 105 - HN ILE 119 6.76 +/- 0.31 0.248% * 0.0378% (0.14 0.02 0.02) = 0.000% HB3 PHE 72 - HN CYS 21 8.58 +/- 0.41 0.057% * 0.0852% (0.30 0.02 0.02) = 0.000% HB2 ASP- 44 - HN ILE 119 12.18 +/- 0.54 0.007% * 0.2504% (0.90 0.02 0.02) = 0.000% HB3 PHE 72 - HN ILE 119 12.91 +/- 1.03 0.005% * 0.2695% (0.97 0.02 0.02) = 0.000% HB2 GLU- 29 - HN CYS 21 10.06 +/- 0.58 0.021% * 0.0464% (0.17 0.02 0.02) = 0.000% QG GLU- 14 - HN CYS 21 11.74 +/- 1.65 0.012% * 0.0815% (0.29 0.02 0.02) = 0.000% QG GLU- 15 - HN CYS 21 12.37 +/- 1.03 0.007% * 0.0707% (0.25 0.02 0.02) = 0.000% QG GLN 90 - HN CYS 21 15.20 +/- 1.37 0.002% * 0.0875% (0.31 0.02 0.02) = 0.000% QG GLU- 15 - HN ILE 119 18.57 +/- 1.28 0.001% * 0.2236% (0.80 0.02 0.02) = 0.000% HG3 MET 92 - HN ILE 119 17.77 +/- 1.15 0.001% * 0.1148% (0.41 0.02 0.02) = 0.000% QG GLN 90 - HN ILE 119 21.13 +/- 0.84 0.000% * 0.2768% (0.99 0.02 0.02) = 0.000% HG12 ILE 119 - HN CYS 21 17.66 +/- 1.00 0.001% * 0.0791% (0.28 0.02 0.02) = 0.000% QG GLU- 14 - HN ILE 119 21.80 +/- 1.00 0.000% * 0.2578% (0.92 0.02 0.02) = 0.000% QB MET 11 - HN CYS 21 18.38 +/- 2.90 0.001% * 0.0301% (0.11 0.02 0.02) = 0.000% HG3 MET 92 - HN CYS 21 17.94 +/- 0.99 0.001% * 0.0363% (0.13 0.02 0.02) = 0.000% HB2 GLU- 29 - HN ILE 119 25.37 +/- 0.62 0.000% * 0.1469% (0.53 0.02 0.02) = 0.000% QB MET 11 - HN ILE 119 27.50 +/- 2.79 0.000% * 0.0953% (0.34 0.02 0.02) = 0.000% HB2 ASP- 105 - HN CYS 21 19.04 +/- 0.38 0.000% * 0.0119% (0.04 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 1179 (2.04, 7.92, 121.27 ppm): 24 chemical-shift based assignments, quality = 0.923, support = 7.54, residual support = 254.5: O HB ILE 119 - HN ILE 119 2.35 +/- 0.15 99.609% * 97.4814% (0.92 7.54 254.53) = 100.000% kept HG3 GLN 30 - HN CYS 21 7.36 +/- 0.94 0.219% * 0.0877% (0.31 0.02 0.02) = 0.000% HB2 GLN 30 - HN CYS 21 7.70 +/- 0.47 0.100% * 0.0817% (0.29 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ILE 119 9.51 +/- 0.38 0.025% * 0.1152% (0.41 0.02 0.02) = 0.000% HB VAL 108 - HN ILE 119 12.31 +/- 0.42 0.005% * 0.2034% (0.73 0.02 0.02) = 0.000% HB3 PRO 68 - HN ILE 119 15.01 +/- 2.24 0.003% * 0.2034% (0.73 0.02 0.02) = 0.000% HB2 GLN 17 - HN CYS 21 10.44 +/- 0.32 0.014% * 0.0302% (0.11 0.02 0.02) = 0.000% HB2 PRO 93 - HN ILE 119 13.91 +/- 0.35 0.002% * 0.0955% (0.34 0.02 0.02) = 0.000% HB3 GLU- 25 - HN CYS 21 11.28 +/- 0.31 0.009% * 0.0175% (0.06 0.02 0.02) = 0.000% HB2 PRO 93 - HN CYS 21 12.85 +/- 0.77 0.004% * 0.0302% (0.11 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ILE 119 17.24 +/- 0.76 0.001% * 0.1812% (0.65 0.02 0.02) = 0.000% QB GLU- 15 - HN CYS 21 12.82 +/- 0.62 0.004% * 0.0302% (0.11 0.02 0.02) = 0.000% HB2 GLN 30 - HN ILE 119 19.53 +/- 0.64 0.000% * 0.2586% (0.92 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ILE 119 19.78 +/- 0.68 0.000% * 0.2703% (0.97 0.02 0.02) = 0.000% HG3 GLN 30 - HN ILE 119 21.53 +/- 1.00 0.000% * 0.2776% (0.99 0.02 0.02) = 0.000% HB2 GLN 17 - HN ILE 119 17.98 +/- 0.59 0.001% * 0.0955% (0.34 0.02 0.02) = 0.000% HB VAL 108 - HN CYS 21 17.66 +/- 1.13 0.001% * 0.0643% (0.23 0.02 0.02) = 0.000% QB GLU- 15 - HN ILE 119 18.69 +/- 1.01 0.000% * 0.0955% (0.34 0.02 0.02) = 0.000% HB3 PRO 68 - HN CYS 21 18.02 +/- 1.72 0.001% * 0.0643% (0.23 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN CYS 21 18.29 +/- 1.11 0.000% * 0.0573% (0.20 0.02 0.02) = 0.000% HB ILE 119 - HN CYS 21 19.36 +/- 0.75 0.000% * 0.0817% (0.29 0.02 0.02) = 0.000% HB3 GLU- 100 - HN CYS 21 20.73 +/- 0.62 0.000% * 0.0854% (0.30 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN CYS 21 22.11 +/- 0.39 0.000% * 0.0364% (0.13 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ILE 119 28.31 +/- 0.61 0.000% * 0.0554% (0.20 0.02 0.02) = 0.000% Distance limit 2.91 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 = 0.936, support = 6.83, residual support = 237.8: HG13 ILE 119 - HN ILE 119 3.21 +/- 0.57 53.965% * 85.0365% (0.99 7.09 254.53) = 93.122% kept QB ALA 20 - HN CYS 21 3.56 +/- 0.02 29.030% * 8.7650% (0.19 3.78 14.61) = 5.163% kept QG1 VAL 107 - HN ILE 119 4.08 +/- 0.34 16.187% * 5.2150% (0.20 2.18 0.02) = 1.713% kept HG2 LYS+ 121 - HN ILE 119 7.00 +/- 0.45 0.509% * 0.0604% (0.25 0.02 0.98) = 0.001% HD3 LYS+ 112 - HN ILE 119 8.79 +/- 1.21 0.162% * 0.1468% (0.61 0.02 0.02) = 0.000% QG1 VAL 24 - HN CYS 21 9.05 +/- 0.45 0.115% * 0.0372% (0.15 0.02 0.02) = 0.000% HB3 LEU 31 - HN CYS 21 12.11 +/- 0.61 0.019% * 0.0763% (0.32 0.02 0.02) = 0.000% QB ALA 20 - HN ILE 119 17.34 +/- 0.59 0.002% * 0.1468% (0.61 0.02 0.02) = 0.000% HG13 ILE 119 - HN CYS 21 16.64 +/- 0.85 0.003% * 0.0758% (0.31 0.02 0.02) = 0.000% HB3 LEU 31 - HN ILE 119 20.13 +/- 1.06 0.001% * 0.2416% (1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HN CYS 21 15.08 +/- 0.39 0.005% * 0.0151% (0.06 0.02 0.02) = 0.000% QG1 VAL 24 - HN ILE 119 21.51 +/- 1.16 0.001% * 0.1178% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN CYS 21 21.48 +/- 0.86 0.001% * 0.0464% (0.19 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN CYS 21 23.60 +/- 0.70 0.000% * 0.0191% (0.08 0.02 0.02) = 0.000% Distance limit 3.36 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 = 0.477, support = 0.0196, residual support = 4.38: HG3 LYS+ 74 - HN CYS 21 5.49 +/- 0.51 51.467% * 3.7747% (0.23 0.02 10.07) = 37.436% kept QD1 LEU 67 - HN ILE 119 8.85 +/- 2.71 9.513% * 15.1858% (0.92 0.02 0.02) = 27.839% kept HB VAL 75 - HN CYS 21 5.95 +/- 0.30 31.844% * 3.9726% (0.24 0.02 2.49) = 24.378% kept QD2 LEU 40 - HN ILE 119 9.48 +/- 0.49 1.997% * 15.5616% (0.95 0.02 0.02) = 5.989% kept QG2 ILE 103 - HN ILE 119 10.91 +/- 0.36 0.855% * 13.7407% (0.84 0.02 0.02) = 2.263% kept QD2 LEU 71 - HN CYS 21 9.02 +/- 0.47 2.754% * 1.2962% (0.08 0.02 0.02) = 0.688% QD1 LEU 67 - HN CYS 21 12.71 +/- 1.44 0.515% * 4.7985% (0.29 0.02 0.02) = 0.476% HG3 LYS+ 74 - HN ILE 119 16.49 +/- 1.29 0.091% * 11.9456% (0.73 0.02 0.02) = 0.210% QD2 LEU 40 - HN CYS 21 13.82 +/- 0.63 0.209% * 4.9173% (0.30 0.02 0.02) = 0.198% QD1 ILE 103 - HN ILE 119 12.83 +/- 0.78 0.344% * 2.8810% (0.18 0.02 0.02) = 0.191% HB VAL 75 - HN ILE 119 17.42 +/- 0.92 0.051% * 12.5720% (0.76 0.02 0.02) = 0.124% QD2 LEU 71 - HN ILE 119 14.58 +/- 0.55 0.150% * 4.1020% (0.25 0.02 0.02) = 0.118% QG2 ILE 103 - HN CYS 21 16.10 +/- 0.43 0.080% * 4.3419% (0.26 0.02 0.02) = 0.067% QD1 ILE 103 - HN CYS 21 14.92 +/- 0.76 0.130% * 0.9104% (0.06 0.02 0.02) = 0.023% Distance limit 3.42 A violated in 20 structures by 1.48 A, eliminated. Peak unassigned. Peak 1182 (0.21, 7.92, 121.27 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 6.71, residual support = 41.9: QG2 THR 118 - HN ILE 119 2.80 +/- 0.32 99.993% * 99.9059% (0.57 6.71 41.86) = 100.000% kept QG2 THR 118 - HN CYS 21 14.22 +/- 0.33 0.007% * 0.0941% (0.18 0.02 0.02) = 0.000% Distance limit 4.14 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 = 0.802, support = 3.49, residual support = 45.3: QB ALA 120 - HN ILE 119 4.27 +/- 0.06 66.315% * 63.0662% (0.80 3.76 49.02) = 91.146% kept HB3 LEU 115 - HN ILE 119 5.58 +/- 0.35 14.154% * 14.8367% (0.95 0.75 8.09) = 4.577% kept HG LEU 115 - HN ILE 119 5.79 +/- 0.47 11.756% * 13.9493% (0.80 0.83 8.09) = 3.574% kept HG LEU 73 - HN CYS 21 6.48 +/- 0.34 5.666% * 5.6239% (0.15 1.74 5.72) = 0.694% QG LYS+ 66 - HN ILE 119 8.54 +/- 0.45 1.089% * 0.1294% (0.31 0.02 0.02) = 0.003% HG LEU 67 - HN ILE 119 11.92 +/- 2.93 0.323% * 0.4155% (0.99 0.02 0.02) = 0.003% HG LEU 40 - HN ILE 119 11.28 +/- 0.40 0.200% * 0.3965% (0.95 0.02 0.02) = 0.002% HB3 LEU 40 - HN ILE 119 12.47 +/- 0.49 0.111% * 0.2373% (0.57 0.02 0.02) = 0.001% HB3 LEU 67 - HN ILE 119 12.36 +/- 2.02 0.171% * 0.0734% (0.18 0.02 0.02) = 0.000% HG LEU 73 - HN ILE 119 15.98 +/- 0.67 0.025% * 0.2040% (0.49 0.02 0.02) = 0.000% HG LEU 40 - HN CYS 21 15.50 +/- 1.23 0.033% * 0.1253% (0.30 0.02 0.02) = 0.000% HG LEU 67 - HN CYS 21 16.21 +/- 1.61 0.028% * 0.1313% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 119 18.37 +/- 1.56 0.012% * 0.2542% (0.61 0.02 0.02) = 0.000% HB3 LEU 115 - HN CYS 21 16.80 +/- 0.56 0.018% * 0.1253% (0.30 0.02 0.02) = 0.000% HB3 LEU 40 - HN CYS 21 16.00 +/- 0.93 0.025% * 0.0750% (0.18 0.02 0.02) = 0.000% HG LEU 115 - HN CYS 21 18.61 +/- 1.37 0.011% * 0.1061% (0.25 0.02 0.02) = 0.000% QG LYS+ 66 - HN CYS 21 16.20 +/- 0.66 0.023% * 0.0409% (0.10 0.02 0.02) = 0.000% QB ALA 120 - HN CYS 21 19.73 +/- 0.49 0.007% * 0.1061% (0.25 0.02 0.02) = 0.000% HB3 LEU 67 - HN CYS 21 15.71 +/- 0.72 0.028% * 0.0232% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN CYS 21 22.11 +/- 0.91 0.004% * 0.0803% (0.19 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.24 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 3.81 +/- 0.31 98.096% * 98.2343% (1.00 1.74 2.49) = 99.990% kept QG2 VAL 42 - HN ILE 119 8.06 +/- 0.74 1.439% * 0.3383% (0.30 0.02 0.02) = 0.005% QG2 VAL 42 - HN CYS 21 10.15 +/- 1.24 0.440% * 1.0706% (0.95 0.02 0.02) = 0.005% QG2 VAL 75 - HN ILE 119 15.59 +/- 0.65 0.025% * 0.3568% (0.32 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.01 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 2.21 +/- 0.10 99.997% * 98.1195% (0.84 3.74 15.25) = 100.000% kept QG2 VAL 107 - HN ALA 20 15.73 +/- 0.37 0.001% * 0.5635% (0.90 0.02 0.02) = 0.000% HB3 LEU 31 - HN ALA 20 14.06 +/- 0.35 0.002% * 0.1939% (0.31 0.02 0.02) = 0.000% HG13 ILE 119 - HN ALA 20 17.44 +/- 0.86 0.000% * 0.2143% (0.34 0.02 0.02) = 0.000% HG13 ILE 103 - HN ALA 20 19.79 +/- 0.57 0.000% * 0.2817% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN ALA 20 24.89 +/- 0.74 0.000% * 0.6270% (1.00 0.02 0.02) = 0.000% Distance limit 3.05 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 = 25.6: QG2 ILE 19 - HN ALA 20 2.54 +/- 0.31 99.996% * 99.7557% (0.99 3.69 25.59) = 100.000% kept QD1 LEU 98 - HN ALA 20 14.62 +/- 0.74 0.004% * 0.2443% (0.45 0.02 0.02) = 0.000% Distance limit 3.62 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 = 170.9: O HB ILE 19 - HN ILE 19 2.19 +/- 0.13 99.693% * 97.9790% (0.97 5.81 170.88) = 99.999% kept HB2 GLN 17 - HN ILE 19 5.98 +/- 0.17 0.257% * 0.2540% (0.73 0.02 0.02) = 0.001% QB GLU- 15 - HN ILE 19 8.36 +/- 0.54 0.038% * 0.2540% (0.73 0.02 0.02) = 0.000% HG2 PRO 68 - HN ILE 19 12.90 +/- 0.68 0.003% * 0.3228% (0.92 0.02 0.02) = 0.000% HB3 PRO 68 - HN ILE 19 12.36 +/- 1.90 0.006% * 0.1193% (0.34 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ILE 19 15.02 +/- 0.57 0.001% * 0.3136% (0.90 0.02 0.02) = 0.000% QB GLU- 114 - HN ILE 19 18.19 +/- 0.52 0.000% * 0.3466% (0.99 0.02 0.02) = 0.000% HG3 PRO 58 - HN ILE 19 15.72 +/- 0.61 0.001% * 0.0972% (0.28 0.02 0.02) = 0.000% HB2 LEU 115 - HN ILE 19 17.08 +/- 0.67 0.000% * 0.0872% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ILE 19 21.73 +/- 0.50 0.000% * 0.2262% (0.65 0.02 0.02) = 0.000% Distance limit 3.28 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 = 0.728, support = 6.0, residual support = 166.5: HG12 ILE 19 - HN ILE 19 3.56 +/- 0.31 82.477% * 81.8730% (0.73 6.13 170.88) = 97.393% kept HG LEU 73 - HN ILE 19 5.10 +/- 0.47 11.508% * 15.6426% (0.80 1.06 4.47) = 2.596% kept HB3 LYS+ 74 - HN ILE 19 5.93 +/- 0.35 4.571% * 0.0644% (0.18 0.02 8.25) = 0.004% QB ALA 61 - HN ILE 19 8.00 +/- 0.58 0.764% * 0.3549% (0.97 0.02 0.02) = 0.004% HB3 LEU 67 - HN ILE 19 10.33 +/- 0.80 0.169% * 0.3677% (1.00 0.02 0.02) = 0.001% QG LYS+ 66 - HN ILE 19 11.90 +/- 0.65 0.069% * 0.3479% (0.95 0.02 0.02) = 0.000% HG LEU 67 - HN ILE 19 10.91 +/- 2.02 0.255% * 0.0819% (0.22 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 19 12.53 +/- 1.13 0.053% * 0.3072% (0.84 0.02 0.02) = 0.000% HG LEU 40 - HN ILE 19 12.26 +/- 1.11 0.064% * 0.1135% (0.31 0.02 0.02) = 0.000% HB2 LEU 80 - HN ILE 19 13.29 +/- 0.95 0.037% * 0.1135% (0.31 0.02 0.02) = 0.000% QB ALA 110 - HN ILE 19 15.42 +/- 0.49 0.014% * 0.2945% (0.80 0.02 0.02) = 0.000% HB3 LEU 115 - HN ILE 19 15.57 +/- 0.61 0.013% * 0.1135% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 19 20.81 +/- 1.07 0.002% * 0.2526% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ILE 19 20.25 +/- 0.95 0.003% * 0.0728% (0.20 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.04 A, kept. Peak 1189 (1.24, 8.93, 131.32 ppm): 11 chemical-shift based assignments, quality = 0.965, support = 5.81, residual support = 170.9: HG13 ILE 19 - HN ILE 19 3.49 +/- 0.34 95.705% * 97.9642% (0.97 5.81 170.88) = 99.986% kept HG2 LYS+ 74 - HN ILE 19 7.57 +/- 0.87 1.673% * 0.3465% (0.99 0.02 8.25) = 0.006% HG LEU 71 - HN ILE 19 7.59 +/- 0.94 1.653% * 0.3427% (0.98 0.02 0.02) = 0.006% QG2 THR 39 - HN ILE 19 9.02 +/- 0.66 0.438% * 0.2402% (0.69 0.02 0.02) = 0.001% QB ALA 34 - HN ILE 19 8.91 +/- 0.33 0.413% * 0.0473% (0.14 0.02 0.02) = 0.000% QG2 ILE 56 - HN ILE 19 11.53 +/- 0.82 0.087% * 0.0872% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ILE 19 16.62 +/- 1.17 0.011% * 0.3489% (1.00 0.02 0.02) = 0.000% QB ALA 91 - HN ILE 19 17.09 +/- 0.33 0.008% * 0.2402% (0.69 0.02 0.02) = 0.000% HG12 ILE 89 - HN ILE 19 17.93 +/- 0.87 0.006% * 0.1312% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ILE 19 18.70 +/- 0.66 0.005% * 0.1437% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN ILE 19 22.15 +/- 0.43 0.002% * 0.1079% (0.31 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.02 A, kept. Peak 1190 (0.84, 8.93, 131.32 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 4.85, residual support = 22.7: QG1 VAL 18 - HN ILE 19 2.50 +/- 0.36 97.578% * 96.3911% (0.34 4.85 22.68) = 99.980% kept QD1 LEU 71 - HN ILE 19 5.35 +/- 1.44 2.374% * 0.8007% (0.69 0.02 0.02) = 0.020% QG1 VAL 70 - HN ILE 19 9.66 +/- 0.47 0.038% * 0.5226% (0.45 0.02 0.02) = 0.000% QD1 LEU 123 - HN ILE 19 13.36 +/- 1.06 0.006% * 0.8007% (0.69 0.02 0.02) = 0.000% QD2 LEU 123 - HN ILE 19 14.78 +/- 0.90 0.003% * 0.3598% (0.31 0.02 0.02) = 0.000% HB3 LEU 104 - HN ILE 19 17.96 +/- 0.57 0.001% * 1.1250% (0.97 0.02 0.02) = 0.000% Distance limit 3.34 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 = 0.818, support = 4.74, residual support = 56.1: QG2 VAL 18 - HN ILE 19 3.89 +/- 0.28 33.577% * 57.3738% (0.97 4.84 22.68) = 69.403% kept QD1 ILE 19 - HN ILE 19 4.38 +/- 0.12 17.293% * 37.6603% (0.57 5.42 170.88) = 23.462% kept QD2 LEU 73 - HN ILE 19 3.76 +/- 0.98 48.285% * 4.0978% (0.22 1.50 4.47) = 7.128% kept QG1 VAL 43 - HN ILE 19 8.27 +/- 0.67 0.472% * 0.2432% (0.99 0.02 0.02) = 0.004% QG2 THR 46 - HN ILE 19 9.62 +/- 0.48 0.162% * 0.2201% (0.90 0.02 0.02) = 0.001% QG1 VAL 41 - HN ILE 19 10.59 +/- 0.51 0.096% * 0.2201% (0.90 0.02 0.02) = 0.001% HG LEU 31 - HN ILE 19 10.68 +/- 0.73 0.109% * 0.0837% (0.34 0.02 0.02) = 0.000% QD2 LEU 104 - HN ILE 19 15.83 +/- 0.54 0.008% * 0.1009% (0.41 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.08 A, kept. Peak 1192 (1.43, 8.71, 131.46 ppm): 14 chemical-shift based assignments, quality = 0.708, support = 4.31, residual support = 25.0: HG12 ILE 19 - HN ALA 20 4.39 +/- 0.48 67.314% * 88.8212% (0.73 4.40 25.59) = 96.671% kept HB3 LYS+ 74 - HN ALA 20 5.12 +/- 0.41 28.852% * 7.0786% (0.18 1.46 8.19) = 3.302% kept HG LEU 73 - HN ALA 20 7.81 +/- 0.39 2.326% * 0.4448% (0.80 0.02 0.02) = 0.017% QB ALA 61 - HN ALA 20 9.63 +/- 0.69 0.729% * 0.5361% (0.97 0.02 0.02) = 0.006% HG LEU 80 - HN ALA 20 11.16 +/- 1.01 0.277% * 0.4640% (0.84 0.02 0.02) = 0.002% HB2 LEU 80 - HN ALA 20 11.70 +/- 0.97 0.255% * 0.1715% (0.31 0.02 0.02) = 0.001% HB3 LEU 67 - HN ALA 20 14.58 +/- 0.98 0.062% * 0.5555% (1.00 0.02 0.02) = 0.001% QG LYS+ 66 - HN ALA 20 15.29 +/- 0.66 0.043% * 0.5255% (0.95 0.02 0.02) = 0.000% QB ALA 110 - HN ALA 20 16.65 +/- 0.51 0.025% * 0.4448% (0.80 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 20 15.13 +/- 2.26 0.070% * 0.1237% (0.22 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 20 16.43 +/- 1.14 0.028% * 0.1715% (0.31 0.02 0.02) = 0.000% HB3 LEU 115 - HN ALA 20 18.51 +/- 0.60 0.013% * 0.1715% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 20 24.12 +/- 1.04 0.003% * 0.3816% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ALA 20 24.39 +/- 0.88 0.003% * 0.1099% (0.20 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.02 A, kept. Peak 1193 (1.43, 7.93, 121.01 ppm): 28 chemical-shift based assignments, quality = 0.235, support = 2.67, residual support = 9.32: HB3 LYS+ 74 - HN CYS 21 3.34 +/- 0.49 86.275% * 12.9087% (0.18 2.79 10.07) = 88.900% kept HG LEU 73 - HN CYS 21 6.48 +/- 0.34 2.155% * 36.9571% (0.80 1.74 5.72) = 6.357% kept HG12 ILE 19 - HN CYS 21 7.16 +/- 0.16 1.113% * 43.3884% (0.73 2.26 0.13) = 3.856% kept HB3 LEU 115 - HN ILE 119 5.58 +/- 0.35 5.171% * 1.9309% (0.10 0.75 8.09) = 0.797% HG LEU 80 - HN CYS 21 7.26 +/- 1.06 1.618% * 0.4420% (0.84 0.02 0.02) = 0.057% HB2 LEU 80 - HN CYS 21 7.87 +/- 1.01 0.846% * 0.1633% (0.31 0.02 0.02) = 0.011% QB ALA 61 - HN CYS 21 10.24 +/- 0.63 0.156% * 0.5106% (0.97 0.02 0.02) = 0.006% QG LYS+ 66 - HN ILE 119 8.54 +/- 0.45 0.383% * 0.1582% (0.30 0.02 0.02) = 0.005% HD3 LYS+ 121 - HN ILE 119 7.44 +/- 1.07 1.706% * 0.0331% (0.06 0.02 0.98) = 0.005% QB ALA 61 - HN ILE 119 10.59 +/- 0.28 0.103% * 0.1614% (0.30 0.02 0.02) = 0.001% QB ALA 110 - HN ILE 119 10.54 +/- 0.39 0.108% * 0.1339% (0.25 0.02 0.02) = 0.001% HB3 LEU 67 - HN ILE 119 12.36 +/- 2.02 0.069% * 0.1672% (0.32 0.02 0.02) = 0.001% QB ALA 110 - HN CYS 21 14.66 +/- 0.40 0.015% * 0.4237% (0.80 0.02 0.02) = 0.001% HB3 LEU 67 - HN CYS 21 15.71 +/- 0.72 0.010% * 0.5291% (1.00 0.02 0.02) = 0.000% HG LEU 67 - HN ILE 119 11.92 +/- 2.93 0.137% * 0.0372% (0.07 0.02 0.02) = 0.000% QG LYS+ 66 - HN CYS 21 16.20 +/- 0.66 0.008% * 0.5005% (0.95 0.02 0.02) = 0.000% HG LEU 40 - HN ILE 119 11.28 +/- 0.40 0.072% * 0.0516% (0.10 0.02 0.02) = 0.000% HG LEU 40 - HN CYS 21 15.50 +/- 1.23 0.012% * 0.1633% (0.31 0.02 0.02) = 0.000% HG LEU 73 - HN ILE 119 15.98 +/- 0.67 0.009% * 0.1339% (0.25 0.02 0.02) = 0.000% HB3 LEU 115 - HN CYS 21 16.80 +/- 0.56 0.007% * 0.1633% (0.31 0.02 0.02) = 0.000% HG LEU 67 - HN CYS 21 16.21 +/- 1.61 0.009% * 0.1178% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN CYS 21 22.11 +/- 0.91 0.001% * 0.3635% (0.69 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 119 18.37 +/- 1.56 0.004% * 0.1148% (0.22 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 119 19.55 +/- 0.57 0.003% * 0.1214% (0.23 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ILE 119 17.34 +/- 1.01 0.007% * 0.0293% (0.06 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 119 22.04 +/- 1.14 0.001% * 0.1397% (0.26 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN CYS 21 22.99 +/- 0.89 0.001% * 0.1047% (0.20 0.02 0.02) = 0.000% HB2 LEU 80 - HN ILE 119 22.51 +/- 1.29 0.001% * 0.0516% (0.10 0.02 0.02) = 0.000% Distance limit 3.83 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 = 83.7: O QG GLN 17 - HE21 GLN 17 2.22 +/- 0.13 99.995% * 97.4997% (0.48 3.17 83.73) = 100.000% kept HB VAL 70 - HE21 GLN 17 13.06 +/- 1.00 0.003% * 0.5439% (0.43 0.02 0.02) = 0.000% HB2 GLU- 25 - HE21 GLN 17 18.76 +/- 1.91 0.000% * 0.7180% (0.57 0.02 0.02) = 0.000% HG3 GLU- 29 - HE21 GLN 17 17.24 +/- 2.54 0.001% * 0.2493% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 38 - HE21 GLN 17 20.81 +/- 1.86 0.000% * 0.6511% (0.51 0.02 0.02) = 0.000% HB2 MET 96 - HE21 GLN 17 18.64 +/- 1.39 0.000% * 0.1996% (0.16 0.02 0.02) = 0.000% HB2 GLN 90 - HE21 GLN 17 27.45 +/- 1.90 0.000% * 0.1384% (0.11 0.02 0.02) = 0.000% Distance limit 4.11 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 = 5.67, residual support = 51.2: T HN VAL 18 - HN GLN 17 4.40 +/- 0.01 99.089% * 99.9055% (0.73 10.00 5.67 51.20) = 99.999% kept HN SER 13 - HN GLN 17 10.03 +/- 1.10 0.911% * 0.0945% (0.69 1.00 0.02 0.02) = 0.001% Distance limit 4.10 A violated in 0 structures by 0.30 A, kept. Peak 1196 (7.68, 8.27, 122.56 ppm): 3 chemical-shift based assignments, quality = 0.891, support = 5.67, residual support = 51.2: T HN GLN 17 - HN VAL 18 4.40 +/- 0.01 99.830% * 99.7850% (0.89 10.00 5.67 51.20) = 100.000% kept HD21 ASN 69 - HN VAL 18 13.31 +/- 1.36 0.163% * 0.1079% (0.96 1.00 0.02 0.02) = 0.000% HN TRP 87 - HN VAL 18 22.15 +/- 0.66 0.006% * 0.1071% (0.96 1.00 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.14 A, kept. Peak 1197 (8.46, 8.93, 131.32 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 3.25, residual support = 8.25: T HN LYS+ 74 - HN ILE 19 4.41 +/- 0.24 99.704% * 99.4791% (0.41 10.00 3.25 8.25) = 99.999% kept HN THR 46 - HN ILE 19 12.15 +/- 0.53 0.240% * 0.2021% (0.84 1.00 0.02 0.02) = 0.000% HN MET 92 - HN ILE 19 18.89 +/- 1.26 0.019% * 0.2335% (0.97 1.00 0.02 0.02) = 0.000% HN MET 11 - HN ILE 19 18.56 +/- 2.41 0.030% * 0.0373% (0.15 1.00 0.02 0.02) = 0.000% HN ASP- 113 - HN ILE 19 22.00 +/- 0.54 0.007% * 0.0479% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.10 A, kept. Peak 1198 (8.11, 9.21, 123.27 ppm): 4 chemical-shift based assignments, quality = 0.855, support = 2.86, residual support = 2.93: HN THR 26 - HN VAL 24 4.42 +/- 0.10 88.021% * 87.4112% (0.87 2.88 2.81) = 98.141% kept HN LEU 80 - HN VAL 24 6.44 +/- 0.77 11.918% * 12.2311% (0.20 1.76 9.13) = 1.859% kept HN ALA 34 - HN VAL 24 15.24 +/- 0.28 0.053% * 0.0948% (0.14 0.02 0.02) = 0.000% HN CYS 53 - HN VAL 24 21.14 +/- 0.77 0.007% * 0.2629% (0.38 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.01 A, kept. Peak 1199 (7.33, 9.21, 123.27 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 4.38, residual support = 25.2: HN THR 23 - HN VAL 24 4.36 +/- 0.08 95.054% * 98.2414% (0.98 4.38 25.19) = 99.985% kept HE3 TRP 27 - HN VAL 24 7.93 +/- 0.80 3.379% * 0.3499% (0.76 0.02 22.05) = 0.013% HD2 HIS 22 - HN VAL 24 8.71 +/- 0.23 1.509% * 0.1019% (0.22 0.02 0.02) = 0.002% QE PHE 95 - HN VAL 24 16.70 +/- 0.60 0.031% * 0.4538% (0.99 0.02 0.02) = 0.000% HD1 TRP 49 - HN VAL 24 18.04 +/- 0.64 0.019% * 0.1562% (0.34 0.02 0.02) = 0.000% QD PHE 55 - HN VAL 24 23.61 +/- 0.89 0.004% * 0.3824% (0.84 0.02 0.02) = 0.000% HN LEU 67 - HN VAL 24 23.67 +/- 0.47 0.004% * 0.3145% (0.69 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.03 A, kept. Peak 1200 (10.58, 10.20, 129.00 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 0.02, residual support = 2.18: HE1 TRP 87 - HE1 TRP 27 4.54 +/- 1.11 100.000% *100.0000% (0.53 0.02 2.18) = 100.000% kept Distance limit 3.89 A violated in 10 structures by 0.84 A, eliminated. Peak unassigned. Peak 1202 (8.08, 8.36, 120.50 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.87, residual support = 18.1: T HN ALA 34 - HN ASN 35 2.68 +/- 0.05 97.009% * 98.9220% (0.98 10.00 3.87 18.11) = 99.998% kept HN GLN 32 - HN ASN 35 4.79 +/- 0.07 2.990% * 0.0531% (0.53 1.00 0.02 7.55) = 0.002% T HN LEU 80 - HN ASN 35 19.63 +/- 0.41 0.001% * 0.9316% (0.92 10.00 0.02 0.02) = 0.000% HN SER 85 - HN ASN 35 20.90 +/- 0.38 0.000% * 0.0200% (0.20 1.00 0.02 0.02) = 0.000% HN CYS 53 - HN ASN 35 27.33 +/- 0.95 0.000% * 0.0733% (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 1203 (7.91, 7.76, 119.36 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.97, residual support = 18.8: T HN SER 37 - HN GLU- 36 2.44 +/- 0.10 99.999% * 99.7690% (0.98 10.00 3.97 18.78) = 100.000% kept HN CYS 21 - HN GLU- 36 16.34 +/- 0.34 0.001% * 0.0418% (0.41 1.00 0.02 0.02) = 0.000% HN ILE 89 - HN GLU- 36 23.24 +/- 0.55 0.000% * 0.1009% (0.99 1.00 0.02 0.02) = 0.000% HN ILE 119 - HN GLU- 36 22.89 +/- 0.58 0.000% * 0.0883% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 3.49 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 = 5.48, residual support = 22.9: T HN LYS+ 38 - HN THR 39 2.74 +/- 0.05 99.957% * 99.8693% (1.00 10.00 5.48 22.95) = 100.000% kept HN LEU 31 - HN THR 39 10.06 +/- 0.29 0.042% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% HN ASP- 62 - HN THR 39 19.24 +/- 0.51 0.001% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HN ARG+ 54 - HN THR 39 28.44 +/- 0.59 0.000% * 0.0688% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 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 2.80 +/- 0.19 99.820% * 99.8546% (0.76 4.00 16.41) = 100.000% kept HN PHE 72 - HN VAL 43 8.11 +/- 0.18 0.180% * 0.1454% (0.22 0.02 0.02) = 0.000% Distance limit 3.65 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 = 4.37, residual support = 7.29: HN LEU 73 - HN ASP- 44 3.75 +/- 0.29 96.739% * 69.4431% (0.38 4.41 7.39) = 98.609% kept HN VAL 42 - HN ASP- 44 6.72 +/- 0.17 3.187% * 29.7193% (0.38 1.89 0.02) = 1.390% kept HN LYS+ 106 - HN ASP- 44 12.53 +/- 0.31 0.075% * 0.8376% (1.00 0.02 0.02) = 0.001% Distance limit 4.08 A violated in 0 structures by 0.01 A, kept. Peak 1207 (8.97, 9.16, 125.94 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 5.86, residual support = 37.6: HN VAL 42 - HN VAL 43 4.28 +/- 0.17 73.521% * 71.6287% (0.38 6.33 41.58) = 88.031% kept HN LEU 73 - HN VAL 43 5.17 +/- 0.40 25.768% * 27.7694% (0.38 2.45 8.24) = 11.962% kept HN LYS+ 106 - HN VAL 43 9.32 +/- 0.24 0.710% * 0.6018% (1.00 0.02 0.02) = 0.007% Distance limit 4.09 A violated in 0 structures by 0.05 A, kept. Peak 1208 (7.58, 8.78, 123.55 ppm): 5 chemical-shift based assignments, quality = 0.836, support = 0.02, residual support = 0.02: HN ALA 84 - HN ASP- 44 11.22 +/- 0.32 28.706% * 23.7147% (1.00 0.02 0.02) = 35.626% kept HN LEU 63 - HN ASP- 44 10.44 +/- 0.37 43.933% * 15.3753% (0.65 0.02 0.02) = 35.351% kept HN ILE 56 - HN ASP- 44 12.52 +/- 0.45 14.994% * 18.1638% (0.76 0.02 0.02) = 14.253% kept HN LYS+ 111 - HN ASP- 44 13.35 +/- 0.31 10.004% * 23.7147% (1.00 0.02 0.02) = 12.416% kept HE21 GLN 32 - HN ASP- 44 17.36 +/- 1.29 2.364% * 19.0315% (0.80 0.02 0.02) = 2.354% kept Distance limit 4.07 A violated in 20 structures by 5.02 A, eliminated. Peak unassigned. Peak 1209 (7.26, 8.78, 123.55 ppm): 5 chemical-shift based assignments, quality = 0.469, support = 0.687, residual support = 1.57: QD PHE 60 - HN ASP- 44 4.74 +/- 0.20 81.135% * 59.6432% (0.41 0.75 1.77) = 88.725% kept QE PHE 59 - HN ASP- 44 6.23 +/- 0.58 17.979% * 34.0999% (0.92 0.19 0.02) = 11.241% kept HN PHE 59 - HN ASP- 44 10.97 +/- 0.35 0.535% * 2.1903% (0.57 0.02 0.02) = 0.021% HN LYS+ 66 - HN ASP- 44 13.27 +/- 0.31 0.171% * 3.4696% (0.90 0.02 0.02) = 0.011% HN LYS+ 81 - HN ASP- 44 13.20 +/- 0.39 0.179% * 0.5969% (0.15 0.02 0.02) = 0.002% Distance limit 4.35 A violated in 1 structures by 0.23 A, kept. Peak 1210 (7.68, 7.86, 120.86 ppm): 3 chemical-shift based assignments, quality = 0.66, support = 0.02, residual support = 0.02: HN GLN 17 - HN ASP- 62 11.10 +/- 0.43 80.281% * 29.1578% (0.63 0.02 0.02) = 76.763% kept HD21 ASN 69 - HN ASP- 62 14.30 +/- 0.99 18.443% * 36.0114% (0.77 0.02 0.02) = 21.780% kept HN TRP 87 - HN ASP- 62 22.24 +/- 0.34 1.276% * 34.8308% (0.75 0.02 0.02) = 1.457% kept Distance limit 3.29 A violated in 20 structures by 7.41 A, eliminated. Peak unassigned. Peak 1211 (7.57, 7.86, 120.86 ppm): 5 chemical-shift based assignments, quality = 0.324, support = 5.86, residual support = 42.5: T HN LEU 63 - HN ASP- 62 2.50 +/- 0.06 99.960% * 98.0197% (0.32 10.00 5.86 42.54) = 100.000% kept T HN ILE 56 - HN ASP- 62 9.55 +/- 0.55 0.035% * 1.2712% (0.42 10.00 0.02 0.02) = 0.000% HN LYS+ 111 - HN ASP- 62 13.02 +/- 0.41 0.005% * 0.2265% (0.75 1.00 0.02 0.02) = 0.000% HN ALA 84 - HN ASP- 62 21.49 +/- 0.51 0.000% * 0.2265% (0.75 1.00 0.02 0.02) = 0.000% HE21 GLN 32 - HN ASP- 62 25.38 +/- 0.86 0.000% * 0.2560% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.13 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 = 0.925, support = 0.02, residual support = 0.02: HN PHE 45 - HN LEU 73 7.91 +/- 0.30 97.632% * 48.0011% (0.92 0.02 0.02) = 97.440% kept HN ALA 110 - HN LEU 73 14.73 +/- 0.34 2.368% * 51.9989% (1.00 0.02 0.02) = 2.560% kept Distance limit 3.84 A violated in 20 structures by 4.03 A, eliminated. Peak unassigned. Peak 1213 (8.51, 9.10, 128.88 ppm): 4 chemical-shift based assignments, quality = 0.414, support = 3.79, residual support = 19.9: HN VAL 75 - HN ASP- 76 4.31 +/- 0.12 70.430% * 48.7474% (0.28 4.64 27.11) = 69.615% kept HN ASP- 78 - HN ASP- 76 4.99 +/- 0.16 29.555% * 50.7033% (0.73 1.85 3.25) = 30.385% kept HN LYS+ 112 - HN ASP- 76 20.32 +/- 0.51 0.007% * 0.3390% (0.45 0.02 0.02) = 0.000% HN MET 11 - HN ASP- 76 25.93 +/- 4.31 0.008% * 0.2103% (0.28 0.02 0.02) = 0.000% Distance limit 4.42 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 = 5.34, residual support = 24.8: T HN LYS+ 111 - HN LYS+ 112 4.28 +/- 0.07 97.104% * 99.6886% (0.87 10.00 5.34 24.84) = 99.998% kept HN ILE 56 - HN LYS+ 112 7.77 +/- 0.26 2.779% * 0.0559% (0.49 1.00 0.02 8.56) = 0.002% HN LEU 63 - HN LYS+ 112 13.27 +/- 0.38 0.111% * 0.0431% (0.38 1.00 0.02 0.02) = 0.000% HN ALA 84 - HN LYS+ 112 22.28 +/- 0.64 0.005% * 0.0997% (0.87 1.00 0.02 0.02) = 0.000% HE21 GLN 32 - HN LYS+ 112 32.82 +/- 1.38 0.000% * 0.1126% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 4.41 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 = 0.338, support = 0.0199, residual support = 0.0199: QD PHE 55 - HN GLN 116 7.01 +/- 0.31 90.048% * 11.5373% (0.28 0.02 0.02) = 81.801% kept QD PHE 60 - HN GLN 116 10.79 +/- 0.87 7.911% * 26.8436% (0.65 0.02 0.02) = 16.721% kept HN LYS+ 66 - HN GLN 116 13.45 +/- 0.40 1.864% * 8.2119% (0.20 0.02 0.02) = 1.205% kept HE3 TRP 27 - HN GLN 116 20.80 +/- 0.53 0.139% * 14.1544% (0.34 0.02 0.02) = 0.155% HN LYS+ 81 - HN GLN 116 25.75 +/- 0.66 0.038% * 39.2529% (0.95 0.02 0.02) = 0.118% Distance limit 4.14 A violated in 20 structures by 2.74 A, eliminated. Peak unassigned. Peak 1216 (3.69, 7.43, 118.69 ppm): 7 chemical-shift based assignments, quality = 0.784, support = 4.96, residual support = 42.6: O HA ILE 119 - HN ALA 120 3.63 +/- 0.01 80.219% * 61.4755% (0.80 5.13 49.02) = 86.860% kept HA THR 118 - HN ALA 120 4.59 +/- 0.13 19.707% * 37.8544% (0.67 3.78 0.53) = 13.140% kept HD3 PRO 58 - HN ALA 120 12.21 +/- 0.39 0.056% * 0.0546% (0.18 0.02 0.02) = 0.000% HA2 GLY 109 - HN ALA 120 15.51 +/- 0.49 0.013% * 0.1135% (0.38 0.02 0.02) = 0.000% HA VAL 75 - HN ALA 120 21.47 +/- 0.61 0.002% * 0.1135% (0.38 0.02 0.02) = 0.000% HA ALA 84 - HN ALA 120 23.48 +/- 0.66 0.001% * 0.1674% (0.56 0.02 0.02) = 0.000% HB2 TRP 49 - HN ALA 120 26.91 +/- 0.79 0.000% * 0.2210% (0.74 0.02 0.02) = 0.000% Distance limit 3.92 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 = 1.01, residual support = 6.37: HA SER 117 - HN ALA 120 3.60 +/- 0.18 99.840% * 96.4122% (0.92 1.01 6.37) = 99.998% kept HA ASP- 62 - HN ALA 120 11.07 +/- 0.56 0.131% * 1.0059% (0.49 0.02 0.02) = 0.001% HA ALA 57 - HN ALA 120 14.32 +/- 0.29 0.026% * 0.7860% (0.38 0.02 0.02) = 0.000% HB THR 26 - HN ALA 120 26.99 +/- 0.57 0.001% * 1.4611% (0.71 0.02 0.02) = 0.000% HA1 GLY 51 - HN ALA 120 22.32 +/- 0.73 0.002% * 0.3348% (0.16 0.02 0.02) = 0.000% Distance limit 3.88 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 = 4.04, residual support = 122.7: O HG3 GLN 116 - HE21 GLN 116 3.47 +/- 0.08 99.992% * 99.1134% (0.69 4.04 122.71) = 100.000% kept HG3 MET 96 - HE21 GLN 116 17.74 +/- 0.74 0.006% * 0.1591% (0.22 0.02 0.02) = 0.000% HB3 TRP 87 - HE21 GLN 116 23.02 +/- 0.93 0.001% * 0.4336% (0.61 0.02 0.02) = 0.000% HG2 GLU- 36 - HE21 GLN 116 28.48 +/- 1.44 0.000% * 0.2939% (0.41 0.02 0.02) = 0.000% Distance limit 4.43 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 = 0.49, support = 2.49, residual support = 52.3: QB ALA 120 - HE21 GLN 116 4.15 +/- 0.72 82.191% * 5.9014% (0.41 0.88 0.44) = 49.269% kept HG LEU 115 - HE21 GLN 116 6.38 +/- 1.06 13.195% * 26.7859% (0.41 3.98 102.73) = 35.900% kept HB3 LEU 115 - HE21 GLN 116 8.03 +/- 0.96 2.224% * 65.4350% (0.95 4.23 102.73) = 14.783% kept QG LYS+ 66 - HE21 GLN 116 8.15 +/- 0.86 1.694% * 0.2248% (0.69 0.02 0.02) = 0.039% QB ALA 61 - HE21 GLN 116 10.86 +/- 1.00 0.293% * 0.1116% (0.34 0.02 0.02) = 0.003% HG LEU 67 - HE21 GLN 116 13.92 +/- 2.99 0.105% * 0.2839% (0.87 0.02 0.02) = 0.003% QB ALA 110 - HE21 GLN 116 11.59 +/- 0.79 0.186% * 0.0573% (0.18 0.02 0.02) = 0.001% HG LEU 40 - HE21 GLN 116 15.71 +/- 0.99 0.028% * 0.3096% (0.95 0.02 0.02) = 0.001% HB3 LEU 67 - HE21 GLN 116 14.51 +/- 1.86 0.054% * 0.1593% (0.49 0.02 0.02) = 0.001% HG LEU 73 - HE21 GLN 116 19.88 +/- 1.08 0.007% * 0.2839% (0.87 0.02 0.02) = 0.000% HB3 LEU 40 - HE21 GLN 116 16.54 +/- 0.87 0.020% * 0.0729% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 102 - HE21 GLN 116 23.25 +/- 1.41 0.003% * 0.3096% (0.95 0.02 0.02) = 0.000% HG LEU 80 - HE21 GLN 116 25.88 +/- 1.30 0.001% * 0.0648% (0.20 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1220 (2.02, 8.66, 115.11 ppm): 12 chemical-shift based assignments, quality = 0.505, support = 1.28, residual support = 0.776: QB GLU- 114 - HN SER 117 4.92 +/- 0.09 52.813% * 61.8421% (0.61 1.19 0.91) = 75.396% kept HB ILE 119 - HN SER 117 5.18 +/- 0.24 39.253% * 26.8085% (0.20 1.58 0.37) = 24.293% kept HB2 LYS+ 111 - HN SER 117 6.84 +/- 0.45 7.827% * 1.7102% (1.00 0.02 0.02) = 0.309% HG2 PRO 68 - HN SER 117 17.49 +/- 2.71 0.047% * 0.7684% (0.45 0.02 0.02) = 0.001% HB3 PRO 68 - HN SER 117 18.76 +/- 2.29 0.024% * 1.4316% (0.84 0.02 0.02) = 0.001% HB2 GLN 17 - HN SER 117 21.34 +/- 0.64 0.008% * 1.7102% (1.00 0.02 0.02) = 0.000% QB GLU- 15 - HN SER 117 22.20 +/- 0.97 0.006% * 1.7102% (1.00 0.02 0.02) = 0.000% HB ILE 19 - HN SER 117 21.61 +/- 0.71 0.007% * 0.9018% (0.53 0.02 0.02) = 0.000% HG3 GLN 30 - HN SER 117 25.15 +/- 1.02 0.003% * 0.7684% (0.45 0.02 0.02) = 0.000% HB3 GLU- 100 - HN SER 117 23.08 +/- 0.57 0.005% * 0.4274% (0.25 0.02 0.02) = 0.000% HB2 GLN 30 - HN SER 117 23.17 +/- 0.64 0.005% * 0.3392% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HN SER 117 31.41 +/- 0.55 0.001% * 1.5822% (0.92 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.05 A, kept. Peak 1221 (1.46, 8.66, 115.11 ppm): 10 chemical-shift based assignments, quality = 0.854, support = 2.31, residual support = 3.22: HG LEU 115 - HN SER 117 5.27 +/- 0.88 39.494% * 34.7523% (0.84 2.56 1.94) = 49.638% kept QB ALA 120 - HN SER 117 4.93 +/- 0.25 47.375% * 16.9010% (0.84 1.25 6.37) = 28.958% kept HB3 LEU 115 - HN SER 117 6.09 +/- 0.12 12.574% * 47.0631% (0.92 3.14 1.94) = 21.401% kept QG LYS+ 66 - HN SER 117 11.26 +/- 0.42 0.325% * 0.0902% (0.28 0.02 0.02) = 0.001% HG LEU 67 - HN SER 117 15.78 +/- 3.01 0.076% * 0.3180% (0.98 0.02 0.02) = 0.001% HG LEU 40 - HN SER 117 15.02 +/- 0.41 0.057% * 0.2995% (0.92 0.02 0.02) = 0.001% HB3 LEU 40 - HN SER 117 16.33 +/- 0.46 0.035% * 0.1968% (0.61 0.02 0.02) = 0.000% HB3 LEU 67 - HN SER 117 16.31 +/- 1.96 0.044% * 0.0501% (0.15 0.02 0.02) = 0.000% HG LEU 73 - HN SER 117 19.53 +/- 0.64 0.012% * 0.1455% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN SER 117 20.86 +/- 1.66 0.009% * 0.1837% (0.57 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.03 A, kept. Peak 1222 (2.99, 9.38, 128.74 ppm): 6 chemical-shift based assignments, quality = 0.997, support = 3.12, residual support = 18.3: HB2 PHE 97 - HN LEU 104 4.12 +/- 0.39 90.665% * 98.1869% (1.00 3.12 18.28) = 99.965% kept QE LYS+ 106 - HN LEU 104 7.45 +/- 0.85 3.624% * 0.4825% (0.76 0.02 0.02) = 0.020% QE LYS+ 99 - HN LEU 104 6.79 +/- 0.63 5.572% * 0.2369% (0.38 0.02 19.14) = 0.015% HB3 PHE 60 - HN LEU 104 14.59 +/- 0.84 0.053% * 0.3574% (0.57 0.02 0.02) = 0.000% HB3 TRP 27 - HN LEU 104 16.59 +/- 0.65 0.025% * 0.6257% (0.99 0.02 0.02) = 0.000% QE LYS+ 38 - HN LEU 104 14.21 +/- 0.54 0.061% * 0.1106% (0.18 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.03 A, kept. Peak 1223 (1.83, 9.38, 128.74 ppm): 9 chemical-shift based assignments, quality = 0.919, support = 5.36, residual support = 34.1: HG12 ILE 103 - HN LEU 104 4.63 +/- 0.27 58.089% * 83.6082% (0.97 5.71 37.61) = 90.495% kept QB LYS+ 102 - HN LEU 104 5.09 +/- 0.32 34.083% * 14.8998% (0.49 2.02 0.33) = 9.462% kept HB VAL 41 - HN LEU 104 6.92 +/- 1.11 7.312% * 0.3034% (1.00 0.02 0.02) = 0.041% HB2 LEU 71 - HN LEU 104 10.96 +/- 0.47 0.349% * 0.1035% (0.34 0.02 0.02) = 0.001% QB LYS+ 66 - HN LEU 104 14.29 +/- 0.44 0.069% * 0.2870% (0.95 0.02 0.02) = 0.000% HG LEU 123 - HN LEU 104 14.86 +/- 0.68 0.057% * 0.2319% (0.76 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 104 18.25 +/- 0.34 0.016% * 0.2203% (0.73 0.02 0.02) = 0.000% QB LYS+ 65 - HN LEU 104 17.53 +/- 0.21 0.020% * 0.1139% (0.38 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 104 21.17 +/- 1.26 0.007% * 0.2319% (0.76 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.03 A, kept. Peak 1224 (1.41, 8.62, 122.05 ppm): 11 chemical-shift based assignments, quality = 0.607, support = 1.36, residual support = 23.6: QB LEU 98 - HN ILE 103 3.91 +/- 0.21 99.827% * 85.9042% (0.61 1.36 23.55) = 99.997% kept HD3 LYS+ 121 - HN ILE 103 12.52 +/- 1.35 0.107% * 1.8743% (0.90 0.02 0.02) = 0.002% QB ALA 110 - HN ILE 103 17.71 +/- 0.33 0.012% * 1.6735% (0.80 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 103 18.76 +/- 1.14 0.009% * 1.5972% (0.76 0.02 0.02) = 0.000% HB2 LEU 80 - HN ILE 103 19.72 +/- 1.22 0.007% * 2.0486% (0.98 0.02 0.02) = 0.000% HB3 LEU 67 - HN ILE 103 18.31 +/- 2.38 0.013% * 0.8592% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ILE 103 20.46 +/- 0.61 0.005% * 1.8129% (0.87 0.02 0.02) = 0.000% QB ALA 61 - HN ILE 103 19.27 +/- 0.31 0.007% * 1.1832% (0.57 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 103 20.97 +/- 1.01 0.005% * 1.8129% (0.87 0.02 0.02) = 0.000% QG LYS+ 66 - HN ILE 103 19.39 +/- 0.41 0.007% * 0.5211% (0.25 0.02 0.02) = 0.000% QB ALA 12 - HN ILE 103 25.82 +/- 2.61 0.002% * 0.7129% (0.34 0.02 0.02) = 0.000% Distance limit 4.19 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 = 0.85, support = 5.39, residual support = 34.5: QD2 LEU 104 - HN ILE 103 4.21 +/- 0.42 44.519% * 80.2243% (1.00 5.68 37.61) = 78.246% kept QD1 LEU 98 - HN ILE 103 4.09 +/- 0.47 52.259% * 18.9970% (0.31 4.36 23.55) = 21.750% kept QG1 VAL 41 - HN ILE 103 6.76 +/- 0.38 2.566% * 0.0559% (0.20 0.02 0.02) = 0.003% QG1 VAL 43 - HN ILE 103 8.51 +/- 0.40 0.632% * 0.0963% (0.34 0.02 0.02) = 0.001% QD1 ILE 19 - HN ILE 103 17.78 +/- 0.79 0.008% * 0.2726% (0.97 0.02 0.02) = 0.000% QG2 VAL 18 - HN ILE 103 17.45 +/- 0.56 0.009% * 0.1599% (0.57 0.02 0.02) = 0.000% QG2 THR 46 - HN ILE 103 18.19 +/- 0.56 0.007% * 0.1940% (0.69 0.02 0.02) = 0.000% Distance limit 4.38 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 = 6.84, residual support = 215.3: QD1 LEU 104 - HN LEU 104 4.09 +/- 0.31 94.992% * 97.1095% (0.41 6.84 215.37) = 99.984% kept QD1 LEU 63 - HN LEU 104 9.28 +/- 0.25 0.760% * 0.6661% (0.97 0.02 0.02) = 0.005% QG2 VAL 41 - HN LEU 104 7.31 +/- 0.40 3.205% * 0.1366% (0.20 0.02 0.02) = 0.005% QD2 LEU 63 - HN LEU 104 9.69 +/- 0.89 0.660% * 0.5012% (0.73 0.02 0.02) = 0.004% QD1 LEU 73 - HN LEU 104 11.36 +/- 0.45 0.224% * 0.6661% (0.97 0.02 0.02) = 0.002% QD2 LEU 115 - HN LEU 104 12.43 +/- 0.32 0.129% * 0.4741% (0.69 0.02 0.02) = 0.001% QD2 LEU 80 - HN LEU 104 15.96 +/- 0.65 0.030% * 0.4465% (0.65 0.02 0.02) = 0.000% Distance limit 4.40 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 = 0.76, support = 3.86, residual support = 12.9: QD1 LEU 98 - HN ASP- 105 4.19 +/- 0.37 56.086% * 70.9675% (0.95 3.00 5.86) = 75.930% kept QD2 LEU 104 - HN ASP- 105 4.36 +/- 0.19 43.887% * 28.7496% (0.18 6.57 34.99) = 24.070% kept QG2 ILE 19 - HN ASP- 105 15.28 +/- 0.88 0.027% * 0.2829% (0.57 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.01 A, kept. Peak 1228 (1.38, 8.97, 118.18 ppm): 15 chemical-shift based assignments, quality = 0.897, support = 4.03, residual support = 134.0: HG3 LYS+ 106 - HN LYS+ 106 2.99 +/- 0.54 98.553% * 95.5485% (0.90 4.03 133.97) = 99.998% kept HD3 LYS+ 121 - HN LYS+ 106 7.71 +/- 0.91 0.826% * 0.0925% (0.18 0.02 0.02) = 0.001% QB LEU 98 - HN LYS+ 106 8.89 +/- 0.21 0.215% * 0.2172% (0.41 0.02 0.02) = 0.000% HG LEU 98 - HN LYS+ 106 8.91 +/- 0.47 0.252% * 0.1176% (0.22 0.02 0.02) = 0.000% HB VAL 42 - HN LYS+ 106 11.33 +/- 0.36 0.056% * 0.5270% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 106 12.87 +/- 1.22 0.025% * 0.5235% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 106 14.29 +/- 0.38 0.013% * 0.5098% (0.97 0.02 0.02) = 0.000% HB3 PRO 93 - HN LYS+ 106 12.52 +/- 0.30 0.029% * 0.1802% (0.34 0.02 0.02) = 0.000% HB3 LEU 73 - HN LYS+ 106 17.01 +/- 0.55 0.005% * 0.5270% (1.00 0.02 0.02) = 0.000% QB ALA 84 - HN LYS+ 106 15.19 +/- 0.64 0.009% * 0.1630% (0.31 0.02 0.02) = 0.000% QB ALA 124 - HN LYS+ 106 14.70 +/- 0.71 0.012% * 0.0815% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 106 20.21 +/- 0.64 0.002% * 0.5270% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 106 20.84 +/- 0.66 0.001% * 0.5178% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 106 18.14 +/- 0.75 0.003% * 0.1045% (0.20 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 106 26.65 +/- 2.06 0.000% * 0.3628% (0.69 0.02 0.02) = 0.000% Distance limit 4.47 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 = 25.4: QG1 VAL 107 - HN LYS+ 106 3.90 +/- 0.19 99.742% * 97.0393% (0.53 2.84 25.35) = 99.998% kept HG LEU 63 - HN LYS+ 106 11.48 +/- 0.36 0.159% * 0.9433% (0.73 0.02 0.02) = 0.002% QG2 VAL 24 - HN LYS+ 106 17.87 +/- 0.81 0.013% * 1.1268% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 112 - HN LYS+ 106 14.83 +/- 0.57 0.035% * 0.4009% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN LYS+ 106 14.69 +/- 0.95 0.040% * 0.2004% (0.15 0.02 0.02) = 0.000% QG1 VAL 24 - HN LYS+ 106 18.28 +/- 1.28 0.011% * 0.2892% (0.22 0.02 0.02) = 0.000% Distance limit 4.61 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 3.62 +/- 0.05 99.869% * 99.3901% (0.98 4.20 60.33) = 100.000% kept QD1 LEU 40 - HN VAL 108 11.90 +/- 0.33 0.082% * 0.2352% (0.49 0.02 0.02) = 0.000% HB3 LEU 63 - HN VAL 108 13.74 +/- 0.40 0.034% * 0.2542% (0.53 0.02 0.02) = 0.000% QD2 LEU 67 - HN VAL 108 16.23 +/- 1.78 0.015% * 0.1205% (0.25 0.02 0.02) = 0.000% Distance limit 4.22 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 = 0.997, support = 2.96, residual support = 7.84: QG2 ILE 89 - HN ALA 91 3.00 +/- 0.85 90.856% * 96.2150% (1.00 2.97 7.87) = 99.665% kept QG1 VAL 83 - HN TRP 27 5.26 +/- 0.42 9.015% * 3.2512% (0.07 1.54 4.50) = 0.334% QG1 VAL 83 - HN ALA 91 10.43 +/- 0.57 0.082% * 0.3412% (0.53 0.02 0.02) = 0.000% QG2 ILE 89 - HN TRP 27 11.98 +/- 0.52 0.040% * 0.0801% (0.12 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 91 20.20 +/- 1.01 0.002% * 0.1001% (0.15 0.02 0.02) = 0.000% QD1 LEU 104 - HN TRP 27 17.64 +/- 0.69 0.005% * 0.0124% (0.02 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.18 A, kept. Peak 1232 (1.26, 10.11, 128.03 ppm): 10 chemical-shift based assignments, quality = 0.447, support = 5.32, residual support = 38.8: HG3 LYS+ 99 - HN GLU- 100 3.55 +/- 0.30 74.457% * 94.9778% (0.45 5.33 38.86) = 99.782% kept QB ALA 34 - HN GLU- 100 4.48 +/- 0.33 20.640% * 0.5775% (0.73 0.02 0.02) = 0.168% QG2 THR 39 - HN GLU- 100 6.20 +/- 0.49 3.013% * 0.7523% (0.95 0.02 0.02) = 0.032% HG3 LYS+ 38 - HN GLU- 100 7.08 +/- 0.62 1.478% * 0.7883% (0.99 0.02 0.02) = 0.016% HG LEU 71 - HN GLU- 100 8.74 +/- 1.06 0.388% * 0.2985% (0.38 0.02 0.02) = 0.002% HG13 ILE 19 - HN GLU- 100 15.73 +/- 1.04 0.011% * 0.5145% (0.65 0.02 0.02) = 0.000% QG2 ILE 56 - HN GLU- 100 17.77 +/- 0.64 0.005% * 0.7133% (0.90 0.02 0.02) = 0.000% QB ALA 91 - HN GLU- 100 21.38 +/- 1.44 0.002% * 0.7523% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN GLU- 100 18.84 +/- 1.25 0.004% * 0.3270% (0.41 0.02 0.02) = 0.000% QG2 THR 23 - HN GLU- 100 19.30 +/- 0.69 0.003% * 0.2985% (0.38 0.02 0.02) = 0.000% Distance limit 3.98 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 = 5.09: QB ALA 84 - HN LYS+ 81 4.40 +/- 0.12 99.658% * 70.7750% (0.57 0.75 5.09) = 99.991% kept HB3 LEU 73 - HN LYS+ 81 13.92 +/- 0.61 0.106% * 3.0773% (0.92 0.02 0.02) = 0.005% HB3 PRO 93 - HN LYS+ 81 15.94 +/- 0.41 0.045% * 2.0219% (0.61 0.02 0.02) = 0.001% HB3 ASP- 44 - HN LYS+ 81 14.30 +/- 0.75 0.090% * 0.7422% (0.22 0.02 0.02) = 0.001% HB VAL 42 - HN LYS+ 81 19.23 +/- 0.52 0.015% * 2.8917% (0.87 0.02 0.02) = 0.001% HG3 LYS+ 106 - HN LYS+ 81 20.91 +/- 1.06 0.009% * 3.3336% (1.00 0.02 0.02) = 0.000% HG LEU 98 - HN LYS+ 81 18.55 +/- 0.75 0.018% * 1.4946% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 81 21.14 +/- 1.56 0.009% * 2.6693% (0.80 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 81 23.85 +/- 3.37 0.011% * 1.3705% (0.41 0.02 0.02) = 0.000% QB LEU 98 - HN LYS+ 81 18.05 +/- 0.64 0.022% * 0.6597% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 81 25.20 +/- 1.17 0.003% * 2.8917% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 81 25.92 +/- 1.24 0.002% * 3.1535% (0.95 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 81 26.09 +/- 0.65 0.002% * 3.2676% (0.98 0.02 0.02) = 0.000% HB2 LEU 63 - HN LYS+ 81 21.62 +/- 0.56 0.007% * 0.5144% (0.15 0.02 0.02) = 0.000% QB ALA 124 - HN LYS+ 81 28.53 +/- 0.99 0.001% * 1.1371% (0.34 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 1 structures by 0.39 A, kept. Peak 1234 (0.08, 7.91, 118.70 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 5.85, residual support = 214.8: QD1 ILE 89 - HN ILE 89 3.35 +/- 0.39 92.059% * 99.3800% (0.92 5.85 214.89) = 99.968% kept QG2 VAL 83 - HN ILE 89 5.20 +/- 0.38 7.894% * 0.3672% (1.00 0.02 0.02) = 0.032% QD2 LEU 31 - HN ILE 89 12.20 +/- 0.59 0.047% * 0.2528% (0.69 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.02 A, kept. Peak 1235 (1.34, 7.91, 118.70 ppm): 12 chemical-shift based assignments, quality = 0.397, support = 3.02, residual support = 9.15: QB ALA 84 - HN ILE 89 3.37 +/- 0.48 62.790% * 36.5328% (0.45 2.01 11.72) = 52.119% kept QB ALA 88 - HN ILE 89 3.66 +/- 0.20 36.921% * 57.0725% (0.34 4.12 6.36) = 47.877% kept HB3 LEU 80 - HN ILE 89 9.00 +/- 1.32 0.228% * 0.7966% (0.98 0.02 0.02) = 0.004% HB3 ASP- 44 - HN ILE 89 13.02 +/- 0.53 0.018% * 0.6788% (0.84 0.02 0.02) = 0.000% HB3 PRO 93 - HN ILE 89 12.43 +/- 0.28 0.022% * 0.3341% (0.41 0.02 0.02) = 0.000% HG LEU 98 - HN ILE 89 14.32 +/- 0.45 0.010% * 0.4601% (0.57 0.02 0.02) = 0.000% HB2 LEU 31 - HN ILE 89 16.07 +/- 0.62 0.005% * 0.8109% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ILE 89 16.66 +/- 0.91 0.004% * 0.7966% (0.98 0.02 0.02) = 0.000% HB2 LEU 63 - HN ILE 89 19.69 +/- 0.40 0.001% * 0.7502% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ILE 89 22.80 +/- 0.41 0.001% * 0.6508% (0.80 0.02 0.02) = 0.000% QB ALA 124 - HN ILE 89 25.65 +/- 0.72 0.000% * 0.5583% (0.69 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ILE 89 25.88 +/- 0.62 0.000% * 0.5583% (0.69 0.02 0.02) = 0.000% Distance limit 3.53 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 = 0.584, support = 4.31, residual support = 35.8: QB ALA 91 - HN GLN 90 4.74 +/- 0.28 43.591% * 61.2006% (0.84 3.04 31.92) = 57.052% kept HG12 ILE 89 - HN GLN 90 4.55 +/- 0.33 55.894% * 35.9278% (0.25 5.98 40.97) = 42.945% kept QG2 ILE 56 - HN GLN 90 11.02 +/- 1.15 0.319% * 0.1807% (0.38 0.02 0.02) = 0.001% HG2 LYS+ 74 - HN GLN 90 13.17 +/- 2.05 0.127% * 0.4445% (0.92 0.02 0.02) = 0.001% HG3 LYS+ 111 - HN GLN 90 15.84 +/- 0.99 0.037% * 0.0953% (0.20 0.02 0.02) = 0.000% HG13 ILE 19 - HN GLN 90 21.74 +/- 1.57 0.005% * 0.4816% (1.00 0.02 0.02) = 0.000% QG2 THR 39 - HN GLN 90 21.23 +/- 1.07 0.005% * 0.4022% (0.84 0.02 0.02) = 0.000% HG LEU 71 - HN GLN 90 21.61 +/- 1.73 0.005% * 0.4319% (0.90 0.02 0.02) = 0.000% QB ALA 34 - HN GLN 90 18.05 +/- 0.95 0.014% * 0.1072% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN GLN 90 25.09 +/- 0.92 0.002% * 0.4555% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN GLN 90 29.50 +/- 1.27 0.001% * 0.2726% (0.57 0.02 0.02) = 0.000% Distance limit 4.63 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 = 3.04, residual support = 95.4: O QG GLN 90 - HE21 GLN 90 2.29 +/- 0.15 99.586% * 90.6280% (0.34 3.04 95.39) = 99.992% kept HG3 MET 92 - HE21 GLN 90 10.21 +/- 3.07 0.408% * 1.7502% (1.00 0.02 0.02) = 0.008% HB3 ASP- 76 - HE21 GLN 90 13.02 +/- 1.41 0.005% * 0.9909% (0.57 0.02 0.02) = 0.000% HB2 ASP- 44 - HE21 GLN 90 17.41 +/- 1.37 0.001% * 0.3464% (0.20 0.02 0.02) = 0.000% HB2 ASP- 105 - HE21 GLN 90 22.17 +/- 1.74 0.000% * 1.4015% (0.80 0.02 0.02) = 0.000% HB2 GLU- 29 - HE21 GLN 90 23.55 +/- 1.74 0.000% * 1.7156% (0.98 0.02 0.02) = 0.000% HG12 ILE 119 - HE21 GLN 90 24.15 +/- 1.68 0.000% * 1.2023% (0.69 0.02 0.02) = 0.000% HB3 PHE 72 - HE21 GLN 90 23.32 +/- 1.62 0.000% * 0.4866% (0.28 0.02 0.02) = 0.000% HG2 GLU- 100 - HE21 GLN 90 30.04 +/- 1.87 0.000% * 0.8519% (0.49 0.02 0.02) = 0.000% QG GLU- 14 - HE21 GLN 90 27.91 +/- 2.20 0.000% * 0.3897% (0.22 0.02 0.02) = 0.000% QG GLU- 15 - HE21 GLN 90 27.95 +/- 1.61 0.000% * 0.2369% (0.14 0.02 0.02) = 0.000% Distance limit 4.64 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 = 5.59, residual support = 95.4: O HB2 GLN 90 - HN GLN 90 3.28 +/- 0.75 99.838% * 98.2066% (0.73 5.59 95.39) = 99.999% kept HB3 GLU- 79 - HN GLN 90 11.61 +/- 1.43 0.154% * 0.4739% (0.98 0.02 0.02) = 0.001% HB3 GLU- 29 - HN GLN 90 21.22 +/- 1.63 0.003% * 0.4336% (0.90 0.02 0.02) = 0.000% HG3 GLU- 29 - HN GLN 90 20.91 +/- 1.27 0.003% * 0.2544% (0.53 0.02 0.02) = 0.000% QB GLU- 36 - HN GLN 90 24.61 +/- 1.20 0.001% * 0.4824% (1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HN GLN 90 25.86 +/- 0.96 0.001% * 0.0746% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLN 90 29.19 +/- 1.08 0.000% * 0.0746% (0.15 0.02 0.02) = 0.000% Distance limit 4.07 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 = 0.867, support = 5.52, residual support = 39.8: QD2 LEU 73 - HN PHE 72 3.32 +/- 0.71 91.036% * 98.5629% (0.87 5.52 39.80) = 99.982% kept QG2 VAL 18 - HN PHE 72 5.81 +/- 0.54 6.092% * 0.1404% (0.34 0.02 6.40) = 0.010% QG1 VAL 43 - HN PHE 72 7.14 +/- 0.44 1.599% * 0.2330% (0.57 0.02 0.02) = 0.004% QG1 VAL 41 - HN PHE 72 7.82 +/- 0.41 0.867% * 0.3145% (0.76 0.02 0.02) = 0.003% HG LEU 31 - HN PHE 72 9.60 +/- 1.04 0.313% * 0.3971% (0.97 0.02 0.02) = 0.001% QG2 THR 46 - HN PHE 72 11.91 +/- 0.43 0.068% * 0.1026% (0.25 0.02 0.02) = 0.000% QD1 ILE 56 - HN PHE 72 13.85 +/- 0.45 0.025% * 0.2496% (0.61 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.01 A, kept. Peak 1240 (0.40, 9.36, 127.59 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 2.57, residual support = 42.8: QB ALA 64 - HN PHE 72 4.38 +/- 0.34 99.964% * 99.8636% (1.00 2.57 42.81) = 100.000% kept QB ALA 47 - HN PHE 72 16.63 +/- 0.40 0.036% * 0.1364% (0.18 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.09 A, kept. Peak 1241 (2.00, 8.48, 121.30 ppm): 10 chemical-shift based assignments, quality = 0.707, support = 2.61, residual support = 8.25: HB ILE 19 - HN LYS+ 74 4.65 +/- 0.12 97.611% * 95.9634% (0.71 2.61 8.25) = 99.988% kept HB2 GLN 17 - HN LYS+ 74 9.35 +/- 0.35 1.518% * 0.4465% (0.43 0.02 0.02) = 0.007% QB GLU- 15 - HN LYS+ 74 12.02 +/- 0.67 0.356% * 0.4465% (0.43 0.02 0.02) = 0.002% HB3 GLU- 25 - HN LYS+ 74 12.96 +/- 0.46 0.217% * 0.5894% (0.57 0.02 0.02) = 0.001% HG2 PRO 68 - HN LYS+ 74 16.56 +/- 0.58 0.050% * 0.7215% (0.69 0.02 0.02) = 0.000% QB GLU- 114 - HN LYS+ 74 17.29 +/- 0.54 0.038% * 0.7345% (0.71 0.02 0.02) = 0.000% HG3 PRO 58 - HN LYS+ 74 15.66 +/- 0.76 0.074% * 0.2763% (0.27 0.02 0.02) = 0.000% HB2 LEU 115 - HN LYS+ 74 16.28 +/- 0.71 0.057% * 0.2511% (0.24 0.02 0.02) = 0.000% HB3 PRO 68 - HN LYS+ 74 16.25 +/- 1.52 0.066% * 0.1835% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN LYS+ 74 20.43 +/- 0.50 0.014% * 0.3873% (0.37 0.02 0.02) = 0.000% Distance limit 4.41 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 = 5.43, residual support = 41.7: QD1 LEU 73 - HN LYS+ 74 4.56 +/- 0.19 89.810% * 97.1278% (0.37 5.43 41.69) = 99.938% kept QD2 LEU 80 - HN LYS+ 74 7.46 +/- 0.84 5.989% * 0.6093% (0.64 0.02 0.02) = 0.042% QG1 VAL 83 - HN LYS+ 74 8.75 +/- 0.38 1.892% * 0.5192% (0.54 0.02 0.02) = 0.011% QD1 LEU 63 - HN LYS+ 74 9.46 +/- 0.72 1.444% * 0.3575% (0.37 0.02 0.02) = 0.006% QD2 LEU 115 - HN LYS+ 74 13.11 +/- 0.66 0.183% * 0.5893% (0.61 0.02 0.02) = 0.001% QG2 ILE 89 - HN LYS+ 74 10.60 +/- 0.58 0.617% * 0.1190% (0.12 0.02 0.02) = 0.001% QD1 LEU 104 - HN LYS+ 74 15.52 +/- 0.68 0.065% * 0.6779% (0.71 0.02 0.02) = 0.001% Distance limit 4.42 A violated in 0 structures by 0.16 A, kept. Peak 1243 (1.33, 8.52, 119.25 ppm): 12 chemical-shift based assignments, quality = 0.341, support = 4.61, residual support = 28.7: QG2 THR 77 - HN ASP- 78 4.00 +/- 0.07 83.261% * 92.0214% (0.34 4.62 28.76) = 99.926% kept HB3 LEU 80 - HN ASP- 78 6.92 +/- 0.73 3.985% * 0.8030% (0.69 0.02 2.09) = 0.042% QB ALA 84 - HN ASP- 78 5.53 +/- 0.27 12.374% * 0.1804% (0.15 0.02 0.02) = 0.029% QB ALA 88 - HN ASP- 78 11.65 +/- 0.26 0.138% * 0.8488% (0.73 0.02 0.02) = 0.002% HB3 ASP- 44 - HN ASP- 78 11.09 +/- 0.80 0.206% * 0.5241% (0.45 0.02 0.02) = 0.001% HB2 LEU 31 - HN ASP- 78 18.11 +/- 0.51 0.010% * 0.9764% (0.84 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ASP- 78 19.76 +/- 0.66 0.006% * 1.0484% (0.90 0.02 0.02) = 0.000% HB2 LEU 63 - HN ASP- 78 18.48 +/- 0.53 0.009% * 0.6618% (0.57 0.02 0.02) = 0.000% HG LEU 98 - HN ASP- 78 18.62 +/- 0.50 0.008% * 0.2603% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ASP- 78 26.58 +/- 0.56 0.001% * 1.1690% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ASP- 78 28.82 +/- 0.49 0.001% * 1.1458% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HN ASP- 78 26.66 +/- 0.91 0.001% * 0.3608% (0.31 0.02 0.02) = 0.000% Distance limit 4.13 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 = 0.923, support = 0.75, residual support = 0.75: QB ALA 47 - HN ASP- 78 4.41 +/- 0.42 99.864% * 94.7883% (0.92 0.75 0.75) = 99.996% kept QG1 VAL 42 - HN ASP- 78 13.90 +/- 0.62 0.122% * 2.6840% (0.98 0.02 0.02) = 0.003% HG2 LYS+ 112 - HN ASP- 78 20.12 +/- 1.43 0.014% * 2.5277% (0.92 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 3 structures by 0.20 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 1245 (4.26, 8.52, 119.25 ppm): 10 chemical-shift based assignments, quality = 0.616, support = 4.27, residual support = 24.0: HB THR 77 - HN ASP- 78 4.13 +/- 0.10 74.437% * 37.4227% (0.45 4.62 28.76) = 64.625% kept HA GLU- 79 - HN ASP- 78 4.96 +/- 0.06 25.055% * 60.8536% (0.92 3.65 15.18) = 35.373% kept HA SER 85 - HN ASP- 78 11.32 +/- 0.38 0.181% * 0.1622% (0.45 0.02 0.02) = 0.001% HA1 GLY 51 - HN ASP- 78 13.49 +/- 0.97 0.069% * 0.3609% (1.00 0.02 0.02) = 0.001% HA ALA 57 - HN ASP- 78 13.15 +/- 0.71 0.077% * 0.3244% (0.90 0.02 0.02) = 0.001% HA ASP- 44 - HN ASP- 78 11.40 +/- 0.28 0.172% * 0.1357% (0.38 0.02 0.02) = 0.001% HA ILE 103 - HN ASP- 78 21.61 +/- 0.49 0.004% * 0.2048% (0.57 0.02 0.02) = 0.000% HA THR 39 - HN ASP- 78 25.82 +/- 0.41 0.001% * 0.3491% (0.97 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 78 29.64 +/- 4.63 0.002% * 0.1234% (0.34 0.02 0.02) = 0.000% HA SER 117 - HN ASP- 78 25.94 +/- 0.58 0.001% * 0.0633% (0.18 0.02 0.02) = 0.000% Distance limit 4.15 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 = 37.6: O HA ASP- 78 - HN ASP- 78 2.84 +/- 0.01 99.478% * 99.1977% (1.00 4.57 37.58) = 99.999% kept HA LEU 80 - HN ASP- 78 7.01 +/- 0.22 0.442% * 0.2111% (0.49 0.02 2.09) = 0.001% HA THR 23 - HN ASP- 78 9.78 +/- 0.66 0.064% * 0.3763% (0.87 0.02 0.02) = 0.000% HB THR 23 - HN ASP- 78 12.38 +/- 0.62 0.015% * 0.1480% (0.34 0.02 0.02) = 0.000% HA ASP- 105 - HN ASP- 78 22.50 +/- 0.46 0.000% * 0.0669% (0.15 0.02 0.02) = 0.000% Distance limit 3.72 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 = 7.91, residual support = 225.8: O HA ILE 119 - HN ILE 119 2.79 +/- 0.02 74.344% * 58.6991% (1.00 8.22 254.53) = 86.495% kept O HA THR 118 - HN ILE 119 3.58 +/- 0.03 16.744% * 40.6880% (0.97 5.90 41.86) = 13.503% kept HA VAL 75 - HN CYS 21 4.01 +/- 0.23 8.891% * 0.0079% (0.06 0.02 2.49) = 0.001% HA2 GLY 109 - HN ILE 119 13.06 +/- 0.47 0.007% * 0.1037% (0.73 0.02 0.02) = 0.000% HA ALA 84 - HN CYS 21 12.67 +/- 0.39 0.009% * 0.0405% (0.28 0.02 0.02) = 0.000% HA ALA 84 - HN ILE 119 20.84 +/- 0.66 0.000% * 0.1281% (0.90 0.02 0.02) = 0.000% HA ILE 119 - HN CYS 21 17.78 +/- 0.52 0.001% * 0.0451% (0.32 0.02 0.02) = 0.000% HB2 TRP 49 - HN CYS 21 18.28 +/- 0.44 0.001% * 0.0447% (0.31 0.02 0.02) = 0.000% HB2 TRP 49 - HN ILE 119 24.39 +/- 0.72 0.000% * 0.1416% (0.99 0.02 0.02) = 0.000% HA THR 118 - HN CYS 21 20.43 +/- 0.41 0.000% * 0.0436% (0.30 0.02 0.02) = 0.000% HA VAL 75 - HN ILE 119 19.13 +/- 0.61 0.001% * 0.0250% (0.18 0.02 0.02) = 0.000% HA2 GLY 109 - HN CYS 21 20.11 +/- 0.35 0.001% * 0.0328% (0.23 0.02 0.02) = 0.000% Distance limit 3.15 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 = 5.23, residual support = 29.1: HB2 CYS 53 - HN ARG+ 54 3.37 +/- 0.31 88.887% * 98.0416% (0.72 5.23 29.13) = 99.975% kept HD2 PRO 58 - HN ARG+ 54 6.57 +/- 0.83 2.390% * 0.4525% (0.87 0.02 0.02) = 0.012% HD3 PRO 52 - HN ARG+ 54 5.26 +/- 0.12 6.732% * 0.1363% (0.26 0.02 0.02) = 0.011% HD2 PRO 58 - HN ASP- 62 6.51 +/- 0.19 1.932% * 0.0847% (0.16 0.02 0.02) = 0.002% HB2 CYS 53 - HN ASP- 62 12.63 +/- 1.17 0.043% * 0.0701% (0.14 0.02 0.02) = 0.000% HA VAL 83 - HN ARG+ 54 20.93 +/- 0.54 0.002% * 0.4252% (0.82 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 62 16.93 +/- 0.78 0.006% * 0.0255% (0.05 0.02 0.02) = 0.000% HA GLU- 100 - HN ASP- 62 21.15 +/- 0.63 0.002% * 0.0766% (0.15 0.02 0.02) = 0.000% HA GLN 30 - HN ASP- 62 18.68 +/- 0.52 0.003% * 0.0313% (0.06 0.02 0.02) = 0.000% HA GLN 30 - HN ARG+ 54 24.94 +/- 0.89 0.001% * 0.1672% (0.32 0.02 0.02) = 0.000% HA GLU- 100 - HN ARG+ 54 28.93 +/- 0.46 0.000% * 0.4094% (0.79 0.02 0.02) = 0.000% HA VAL 83 - HN ASP- 62 22.22 +/- 0.48 0.001% * 0.0796% (0.15 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.12 A, kept. Peak 1250 (0.76, 7.72, 117.18 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 1.42, residual support = 3.39: QG2 VAL 18 - HN ALA 61 4.23 +/- 0.43 96.329% * 93.9641% (0.95 1.42 3.39) = 99.964% kept QG2 THR 46 - HN ALA 61 8.63 +/- 0.54 1.694% * 1.2135% (0.87 0.02 0.02) = 0.023% QG1 VAL 43 - HN ALA 61 11.11 +/- 0.32 0.340% * 1.3959% (1.00 0.02 0.02) = 0.005% QD2 LEU 73 - HN ALA 61 9.04 +/- 0.44 1.288% * 0.3488% (0.25 0.02 0.02) = 0.005% QD1 ILE 19 - HN ALA 61 11.86 +/- 0.46 0.212% * 0.7361% (0.53 0.02 0.02) = 0.002% QG1 VAL 41 - HN ALA 61 14.27 +/- 0.37 0.075% * 1.2915% (0.92 0.02 0.02) = 0.001% QD2 LEU 104 - HN ALA 61 16.43 +/- 0.46 0.032% * 0.5251% (0.38 0.02 0.02) = 0.000% HG LEU 31 - HN ALA 61 16.97 +/- 0.95 0.029% * 0.5251% (0.38 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.09 A, kept. Peak 1251 (2.15, 8.36, 120.50 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 4.39, residual support = 45.7: QB GLU- 36 - HN ASN 35 4.10 +/- 0.10 96.996% * 98.1800% (0.92 4.39 45.75) = 99.993% kept HB2 LYS+ 38 - HN ASN 35 7.70 +/- 0.13 2.227% * 0.1346% (0.28 0.02 0.02) = 0.003% HB3 GLU- 29 - HN ASN 35 9.91 +/- 0.38 0.500% * 0.4798% (0.99 0.02 0.02) = 0.003% HG3 GLU- 29 - HN ASN 35 11.04 +/- 0.53 0.269% * 0.3515% (0.73 0.02 0.02) = 0.001% HB3 GLU- 79 - HN ASN 35 20.44 +/- 0.70 0.006% * 0.4199% (0.87 0.02 0.02) = 0.000% HB2 GLN 90 - HN ASN 35 26.44 +/- 0.70 0.001% * 0.4342% (0.90 0.02 0.02) = 0.000% Distance limit 4.63 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 = 44.3: O QB MET 11 - HN MET 11 2.99 +/- 0.31 99.826% * 95.9228% (0.69 3.00 44.34) = 100.000% kept QG GLU- 14 - HN MET 11 10.13 +/- 1.41 0.120% * 0.1436% (0.15 0.02 0.02) = 0.000% QG GLU- 15 - HN MET 11 12.05 +/- 1.58 0.036% * 0.2321% (0.25 0.02 0.02) = 0.000% HG3 GLU- 36 - HN MET 11 19.55 +/- 4.40 0.003% * 0.8075% (0.87 0.02 0.02) = 0.000% HB2 GLU- 79 - HN MET 11 27.01 +/- 4.96 0.003% * 0.6760% (0.73 0.02 0.02) = 0.000% HG3 GLU- 25 - HN MET 11 23.99 +/- 5.41 0.011% * 0.1842% (0.20 0.02 0.02) = 0.000% HB2 ASP- 44 - HN MET 11 25.24 +/- 3.21 0.001% * 0.1630% (0.18 0.02 0.02) = 0.000% QG GLU- 114 - HN MET 11 33.32 +/- 3.53 0.000% * 0.7455% (0.80 0.02 0.02) = 0.000% HG2 MET 92 - HN MET 11 37.55 +/- 4.04 0.000% * 0.8075% (0.87 0.02 0.02) = 0.000% HG2 PRO 52 - HN MET 11 36.32 +/- 4.38 0.000% * 0.3176% (0.34 0.02 0.02) = 0.000% Distance limit 3.98 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 = 44.3: HG2 MET 11 - HN MET 11 3.77 +/- 0.63 99.590% * 97.3781% (0.92 3.31 44.34) = 99.998% kept HB2 GLU- 14 - HN MET 11 11.02 +/- 1.47 0.356% * 0.6025% (0.95 0.02 0.02) = 0.002% HB2 PRO 68 - HN MET 11 20.26 +/- 4.75 0.030% * 0.3100% (0.49 0.02 0.02) = 0.000% QB GLN 32 - HN MET 11 19.13 +/- 3.80 0.013% * 0.1771% (0.28 0.02 0.02) = 0.000% HB VAL 24 - HN MET 11 27.25 +/- 4.88 0.009% * 0.1418% (0.22 0.02 0.02) = 0.000% HG2 PRO 58 - HN MET 11 30.34 +/- 4.21 0.001% * 0.6243% (0.98 0.02 0.02) = 0.000% HG3 PRO 52 - HN MET 11 37.20 +/- 4.50 0.000% * 0.6243% (0.98 0.02 0.02) = 0.000% HB2 PRO 93 - HN MET 11 31.54 +/- 4.11 0.001% * 0.1418% (0.22 0.02 0.02) = 0.000% Distance limit 4.14 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 = 44.3: HG3 MET 11 - HN MET 11 2.81 +/- 0.48 99.925% * 98.0255% (0.92 3.31 44.34) = 100.000% kept HB3 GLU- 14 - HN MET 11 10.97 +/- 1.94 0.070% * 0.4900% (0.76 0.02 0.02) = 0.000% HB3 GLN 30 - HN MET 11 20.35 +/- 3.22 0.003% * 0.2187% (0.34 0.02 0.02) = 0.000% HB3 PRO 58 - HN MET 11 28.51 +/- 4.21 0.000% * 0.4404% (0.69 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN MET 11 25.38 +/- 3.98 0.001% * 0.1269% (0.20 0.02 0.02) = 0.000% HB2 LEU 40 - HN MET 11 24.50 +/- 3.23 0.000% * 0.0989% (0.15 0.02 0.02) = 0.000% HB3 MET 96 - HN MET 11 29.98 +/- 3.20 0.000% * 0.2875% (0.45 0.02 0.02) = 0.000% HB2 MET 92 - HN MET 11 36.27 +/- 3.81 0.000% * 0.3121% (0.49 0.02 0.02) = 0.000% Distance limit 3.60 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 = 0.917, support = 0.0197, residual support = 0.0197: HG2 LYS+ 33 - HN MET 11 17.89 +/- 2.85 69.402% * 22.9200% (1.00 0.02 0.02) = 79.662% kept HD3 LYS+ 74 - HN MET 11 24.70 +/- 4.10 16.177% * 12.0587% (0.53 0.02 0.02) = 9.770% kept QG LYS+ 81 - HN MET 11 28.58 +/- 4.39 6.812% * 19.1444% (0.84 0.02 0.02) = 6.531% kept HG LEU 104 - HN MET 11 30.43 +/- 3.19 2.990% * 8.6021% (0.38 0.02 0.02) = 1.288% kept HG2 LYS+ 106 - HN MET 11 34.53 +/- 3.49 1.433% * 17.5161% (0.76 0.02 0.02) = 1.257% kept HB3 LYS+ 121 - HN MET 11 32.84 +/- 3.45 2.248% * 8.6021% (0.38 0.02 0.02) = 0.968% HB3 LYS+ 111 - HN MET 11 37.45 +/- 3.76 0.938% * 11.1564% (0.49 0.02 0.02) = 0.524% Distance limit 4.16 A violated in 20 structures by 12.40 A, eliminated. Peak unassigned. Peak 1256 (2.08, 8.37, 125.10 ppm): 8 chemical-shift based assignments, quality = 0.72, support = 3.59, residual support = 12.1: HG2 MET 11 - HN ALA 12 3.79 +/- 0.37 97.395% * 97.8429% (0.72 3.59 12.14) = 99.985% kept HB2 GLU- 14 - HN ALA 12 8.16 +/- 1.50 2.560% * 0.5438% (0.72 0.02 0.02) = 0.015% HB2 PRO 68 - HN ALA 12 17.91 +/- 4.25 0.042% * 0.1515% (0.20 0.02 0.02) = 0.000% HG2 PRO 58 - HN ALA 12 28.24 +/- 2.38 0.001% * 0.5342% (0.71 0.02 0.02) = 0.000% HB2 PRO 93 - HN ALA 12 29.47 +/- 3.11 0.001% * 0.2241% (0.30 0.02 0.02) = 0.000% HG3 PRO 52 - HN ALA 12 35.21 +/- 3.23 0.000% * 0.5342% (0.71 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ALA 12 31.68 +/- 3.17 0.000% * 0.0955% (0.13 0.02 0.02) = 0.000% HB VAL 108 - HN ALA 12 33.80 +/- 2.59 0.000% * 0.0738% (0.10 0.02 0.02) = 0.000% Distance limit 4.14 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 = 12.3: O QB ALA 12 - HN ALA 12 2.75 +/- 0.26 99.977% * 93.3822% (0.68 2.30 12.33) = 100.000% kept HG3 LYS+ 33 - HN ALA 12 15.94 +/- 3.60 0.010% * 0.8122% (0.68 0.02 0.02) = 0.000% HB3 LEU 73 - HN ALA 12 18.18 +/- 3.40 0.007% * 0.7172% (0.60 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 12 18.95 +/- 2.71 0.001% * 0.7701% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ALA 12 20.07 +/- 2.83 0.002% * 0.3850% (0.32 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 12 21.24 +/- 2.52 0.001% * 0.7701% (0.65 0.02 0.02) = 0.000% QB LEU 98 - HN ALA 12 23.47 +/- 2.79 0.000% * 0.6235% (0.52 0.02 0.02) = 0.000% HB2 LEU 80 - HN ALA 12 25.57 +/- 4.17 0.001% * 0.2387% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 12 31.21 +/- 3.81 0.000% * 0.6875% (0.58 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 12 31.77 +/- 2.77 0.000% * 0.5208% (0.44 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ALA 12 32.15 +/- 2.58 0.000% * 0.3530% (0.30 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 12 34.98 +/- 2.45 0.000% * 0.6235% (0.52 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 12 29.87 +/- 3.00 0.000% * 0.1162% (0.10 0.02 0.02) = 0.000% Distance limit 3.33 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 = 5.15: QB ALA 12 - HN SER 13 2.79 +/- 0.59 99.944% * 91.5358% (0.95 1.76 5.15) = 99.999% kept HG3 LYS+ 33 - HN SER 13 14.31 +/- 2.92 0.030% * 1.0389% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN SER 13 16.17 +/- 2.38 0.009% * 0.9849% (0.90 0.02 0.02) = 0.000% HB3 LEU 73 - HN SER 13 15.87 +/- 2.45 0.007% * 0.9173% (0.84 0.02 0.02) = 0.000% HB VAL 42 - HN SER 13 18.81 +/- 1.94 0.002% * 0.9849% (0.90 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN SER 13 17.62 +/- 2.22 0.004% * 0.4924% (0.45 0.02 0.02) = 0.000% QB LEU 98 - HN SER 13 21.74 +/- 2.09 0.001% * 0.7975% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN SER 13 29.56 +/- 3.01 0.000% * 0.8794% (0.80 0.02 0.02) = 0.000% HB2 LEU 80 - HN SER 13 23.75 +/- 2.97 0.001% * 0.3053% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN SER 13 29.53 +/- 2.12 0.000% * 0.6661% (0.61 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN SER 13 32.44 +/- 1.97 0.000% * 0.7975% (0.73 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN SER 13 29.90 +/- 2.00 0.000% * 0.4515% (0.41 0.02 0.02) = 0.000% HB3 PRO 93 - HN SER 13 27.39 +/- 2.29 0.000% * 0.1486% (0.14 0.02 0.02) = 0.000% Distance limit 3.91 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 = 2.47, residual support = 6.66: QB SER 13 - HN GLU- 14 3.23 +/- 0.58 99.810% * 95.5808% (0.45 2.47 6.66) = 99.998% kept HB3 SER 37 - HN GLU- 14 13.68 +/- 2.73 0.130% * 0.9986% (0.58 0.02 0.02) = 0.001% HB THR 39 - HN GLU- 14 14.13 +/- 2.39 0.059% * 0.8212% (0.48 0.02 0.02) = 0.001% HB THR 118 - HN GLU- 14 26.08 +/- 1.14 0.001% * 1.1929% (0.70 0.02 0.02) = 0.000% HA ILE 89 - HN GLU- 14 29.46 +/- 2.03 0.000% * 0.9986% (0.58 0.02 0.02) = 0.000% HB3 SER 82 - HN GLU- 14 25.64 +/- 2.19 0.001% * 0.4078% (0.24 0.02 0.02) = 0.000% Distance limit 4.50 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 = 0.522, support = 3.75, residual support = 43.0: QG GLU- 14 - HN GLU- 14 3.75 +/- 0.55 75.891% * 72.0402% (0.53 3.96 47.49) = 90.343% kept QG GLU- 15 - HN GLU- 14 5.16 +/- 0.97 22.938% * 25.4713% (0.42 1.77 1.33) = 9.655% kept QB MET 11 - HN GLU- 14 7.97 +/- 0.75 1.055% * 0.0942% (0.14 0.02 0.02) = 0.002% HB3 PHE 72 - HN GLU- 14 13.06 +/- 1.50 0.067% * 0.3975% (0.58 0.02 0.02) = 0.000% HB2 GLU- 29 - HN GLU- 14 14.68 +/- 2.68 0.038% * 0.3455% (0.51 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLU- 14 18.20 +/- 1.35 0.007% * 0.3455% (0.51 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLU- 14 23.45 +/- 0.88 0.001% * 0.4716% (0.69 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 14 28.10 +/- 2.40 0.001% * 0.4268% (0.62 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLU- 14 26.30 +/- 1.38 0.001% * 0.1187% (0.17 0.02 0.02) = 0.000% HG3 MET 92 - HN GLU- 14 31.20 +/- 1.81 0.000% * 0.2886% (0.42 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.01 A, kept. Peak 1261 (2.08, 8.32, 122.30 ppm): 8 chemical-shift based assignments, quality = 0.695, support = 3.76, residual support = 47.5: O HB2 GLU- 14 - HN GLU- 14 3.00 +/- 0.68 99.461% * 97.9321% (0.70 3.76 47.49) = 99.997% kept HG2 MET 11 - HN GLU- 14 8.79 +/- 1.17 0.458% * 0.5222% (0.70 0.02 0.02) = 0.002% HB2 PRO 68 - HN GLU- 14 13.56 +/- 3.95 0.079% * 0.1452% (0.19 0.02 0.02) = 0.000% HG2 PRO 58 - HN GLU- 14 23.77 +/- 1.14 0.001% * 0.5119% (0.68 0.02 0.02) = 0.000% HB2 PRO 93 - HN GLU- 14 25.04 +/- 1.79 0.001% * 0.2147% (0.29 0.02 0.02) = 0.000% HG3 PRO 52 - HN GLU- 14 30.84 +/- 2.17 0.000% * 0.5119% (0.68 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN GLU- 14 27.54 +/- 1.90 0.000% * 0.0915% (0.12 0.02 0.02) = 0.000% HB VAL 108 - HN GLU- 14 29.25 +/- 1.65 0.000% * 0.0707% (0.09 0.02 0.02) = 0.000% Distance limit 3.87 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 = 47.5: O HB3 GLU- 14 - HN GLU- 14 3.02 +/- 0.30 99.817% * 98.4178% (0.62 3.76 47.49) = 99.999% kept HG3 MET 11 - HN GLU- 14 8.98 +/- 0.96 0.178% * 0.4238% (0.51 0.02 0.02) = 0.001% HB2 LEU 40 - HN GLU- 14 17.72 +/- 2.08 0.004% * 0.4460% (0.53 0.02 0.02) = 0.000% HB3 MET 96 - HN GLU- 14 23.17 +/- 1.71 0.001% * 0.5824% (0.70 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN GLU- 14 27.88 +/- 1.71 0.000% * 0.1299% (0.16 0.02 0.02) = 0.000% Distance limit 3.45 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 = 83.7: QG GLN 17 - HN GLN 17 2.54 +/- 0.47 99.848% * 98.8409% (1.00 5.63 83.73) = 99.999% kept HB VAL 70 - HN GLN 17 9.18 +/- 1.37 0.145% * 0.3449% (0.98 0.02 0.02) = 0.001% HB2 MET 96 - HN GLN 17 16.63 +/- 0.92 0.002% * 0.2276% (0.65 0.02 0.02) = 0.000% HB2 GLU- 25 - HN GLN 17 19.36 +/- 0.76 0.001% * 0.3488% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLN 17 17.23 +/- 1.53 0.002% * 0.0978% (0.28 0.02 0.02) = 0.000% HG2 GLU- 100 - HN GLN 17 18.60 +/- 1.69 0.001% * 0.0783% (0.22 0.02 0.02) = 0.000% HB3 ASP- 76 - HN GLN 17 18.45 +/- 0.83 0.001% * 0.0616% (0.18 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.01 A, kept. Peak 1264 (2.01, 7.69, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 4.7, residual support = 68.1: O HB2 GLN 17 - HN GLN 17 3.87 +/- 0.05 59.050% * 70.4533% (0.92 5.29 83.73) = 81.183% kept QB GLU- 15 - HN GLN 17 4.27 +/- 0.31 34.283% * 28.0914% (0.92 2.11 0.75) = 18.793% kept HB3 PRO 68 - HN GLN 17 8.59 +/- 3.09 3.569% * 0.1632% (0.57 0.02 0.02) = 0.011% HB ILE 19 - HN GLN 17 6.84 +/- 0.65 2.397% * 0.2308% (0.80 0.02 0.02) = 0.011% HG2 PRO 68 - HN GLN 17 9.60 +/- 2.01 0.534% * 0.2093% (0.73 0.02 0.02) = 0.002% HG3 GLN 30 - HN GLN 17 10.86 +/- 1.14 0.160% * 0.0642% (0.22 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLN 17 19.37 +/- 0.96 0.004% * 0.2876% (1.00 0.02 0.02) = 0.000% QB GLU- 114 - HN GLN 17 20.73 +/- 0.57 0.003% * 0.2501% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN GLN 17 24.65 +/- 0.44 0.001% * 0.2501% (0.87 0.02 0.02) = 0.000% Distance limit 3.81 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 = 83.7: O HB3 GLN 17 - HN GLN 17 3.30 +/- 0.25 98.967% * 98.6160% (0.98 5.29 83.73) = 99.997% kept QB LYS+ 65 - HN GLN 17 7.81 +/- 0.59 0.641% * 0.2760% (0.73 0.02 0.02) = 0.002% HB2 LEU 71 - HN GLN 17 10.01 +/- 1.17 0.204% * 0.2904% (0.76 0.02 0.02) = 0.001% QB LYS+ 66 - HN GLN 17 9.73 +/- 0.40 0.169% * 0.0666% (0.18 0.02 0.02) = 0.000% HB VAL 43 - HN GLN 17 15.51 +/- 0.85 0.010% * 0.1057% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN GLN 17 18.31 +/- 1.54 0.004% * 0.1426% (0.38 0.02 0.02) = 0.000% QB LYS+ 102 - HN GLN 17 20.17 +/- 1.39 0.002% * 0.2305% (0.61 0.02 0.02) = 0.000% HG2 PRO 93 - HN GLN 17 21.20 +/- 1.10 0.002% * 0.1426% (0.38 0.02 0.02) = 0.000% QD LYS+ 81 - HN GLN 17 23.12 +/- 0.47 0.001% * 0.1296% (0.34 0.02 0.02) = 0.000% Distance limit 3.38 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 = 2.57, residual support = 7.66: QB GLU- 15 - HN GLY 16 2.50 +/- 0.45 97.425% * 95.2389% (0.98 2.57 7.66) = 99.984% kept HB3 PRO 68 - HN GLY 16 7.52 +/- 3.03 1.515% * 0.5937% (0.78 0.02 0.02) = 0.010% HB2 GLN 17 - HN GLY 16 6.19 +/- 0.08 0.629% * 0.7414% (0.98 0.02 18.43) = 0.005% HB ILE 19 - HN GLY 16 8.01 +/- 0.78 0.183% * 0.4198% (0.55 0.02 0.02) = 0.001% HG2 PRO 68 - HN GLY 16 8.76 +/- 2.09 0.187% * 0.3609% (0.47 0.02 0.02) = 0.001% HG3 GLN 30 - HN GLY 16 11.28 +/- 1.34 0.026% * 0.3048% (0.40 0.02 0.02) = 0.000% HB2 GLN 30 - HN GLY 16 10.97 +/- 1.32 0.033% * 0.1298% (0.17 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLY 16 20.07 +/- 1.23 0.001% * 0.7013% (0.92 0.02 0.02) = 0.000% HB3 GLU- 100 - HN GLY 16 18.81 +/- 2.00 0.001% * 0.1651% (0.22 0.02 0.02) = 0.000% QB GLU- 114 - HN GLY 16 21.46 +/- 0.80 0.000% * 0.4796% (0.63 0.02 0.02) = 0.000% HB ILE 119 - HN GLY 16 17.37 +/- 0.63 0.001% * 0.1298% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN GLY 16 25.73 +/- 0.66 0.000% * 0.7348% (0.97 0.02 0.02) = 0.000% Distance limit 4.09 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 = 51.2: QG GLN 17 - HN VAL 18 3.56 +/- 0.19 99.720% * 98.7514% (0.70 5.81 51.20) = 99.999% kept HB VAL 70 - HN VAL 18 9.88 +/- 0.87 0.244% * 0.3028% (0.62 0.02 0.02) = 0.001% HB2 MET 96 - HN VAL 18 15.04 +/- 0.75 0.020% * 0.1167% (0.24 0.02 0.02) = 0.000% HB2 GLU- 25 - HN VAL 18 18.92 +/- 0.50 0.005% * 0.3909% (0.81 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN VAL 18 19.70 +/- 0.84 0.004% * 0.3215% (0.66 0.02 0.02) = 0.000% HG3 GLU- 29 - HN VAL 18 17.52 +/- 1.45 0.009% * 0.1167% (0.24 0.02 0.02) = 0.000% Distance limit 4.21 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 = 78.5: O HB VAL 18 - HN VAL 18 2.56 +/- 0.40 99.197% * 97.8724% (0.70 4.99 78.49) = 99.998% kept HB2 LEU 67 - HN VAL 18 8.51 +/- 1.47 0.223% * 0.5109% (0.91 0.02 0.02) = 0.001% HB ILE 19 - HN VAL 18 6.47 +/- 0.21 0.542% * 0.1202% (0.21 0.02 22.68) = 0.001% HG2 PRO 68 - HN VAL 18 11.21 +/- 1.50 0.026% * 0.1502% (0.27 0.02 0.02) = 0.000% HG3 PRO 58 - HN VAL 18 13.41 +/- 0.65 0.007% * 0.4986% (0.89 0.02 0.02) = 0.000% HB2 LEU 115 - HN VAL 18 16.72 +/- 0.75 0.002% * 0.5109% (0.91 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN VAL 18 17.73 +/- 0.99 0.001% * 0.2422% (0.43 0.02 0.02) = 0.000% QB GLU- 114 - HN VAL 18 18.48 +/- 0.60 0.001% * 0.0946% (0.17 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.05 A, kept. Peak 1269 (1.81, 8.27, 122.56 ppm): 10 chemical-shift based assignments, quality = 0.329, support = 5.47, residual support = 51.2: HB3 GLN 17 - HN VAL 18 3.70 +/- 0.03 95.685% * 93.7827% (0.33 5.47 51.20) = 99.957% kept QB LYS+ 65 - HN VAL 18 6.60 +/- 0.64 3.723% * 0.9011% (0.87 0.02 0.02) = 0.037% QB LYS+ 66 - HN VAL 18 9.42 +/- 0.45 0.370% * 0.8392% (0.81 0.02 0.02) = 0.003% HB2 LEU 71 - HN VAL 18 10.79 +/- 0.45 0.162% * 0.8715% (0.84 0.02 0.02) = 0.002% HB VAL 41 - HN VAL 18 15.12 +/- 0.75 0.022% * 0.6500% (0.62 0.02 0.02) = 0.000% HG2 PRO 93 - HN VAL 18 17.44 +/- 1.25 0.010% * 0.9958% (0.96 0.02 0.02) = 0.000% HG LEU 123 - HN VAL 18 16.20 +/- 1.39 0.016% * 0.2505% (0.24 0.02 0.02) = 0.000% QB LYS+ 102 - HN VAL 18 20.46 +/- 0.89 0.003% * 0.9696% (0.93 0.02 0.02) = 0.000% HG12 ILE 103 - HN VAL 18 20.39 +/- 0.83 0.004% * 0.4890% (0.47 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 18 19.47 +/- 1.34 0.005% * 0.2505% (0.24 0.02 0.02) = 0.000% Distance limit 3.87 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 = 5.28, residual support = 78.5: QG2 VAL 18 - HN VAL 18 2.17 +/- 0.49 99.567% * 98.3031% (0.91 5.28 78.49) = 99.999% kept QD1 ILE 19 - HN VAL 18 6.96 +/- 0.32 0.211% * 0.2069% (0.51 0.02 22.68) = 0.000% QD2 LEU 73 - HN VAL 18 7.15 +/- 0.64 0.193% * 0.0981% (0.24 0.02 0.02) = 0.000% QG2 THR 46 - HN VAL 18 10.61 +/- 0.63 0.015% * 0.3412% (0.84 0.02 0.02) = 0.000% QG1 VAL 43 - HN VAL 18 11.33 +/- 0.69 0.008% * 0.3924% (0.96 0.02 0.02) = 0.000% QG1 VAL 41 - HN VAL 18 13.35 +/- 0.50 0.003% * 0.3631% (0.89 0.02 0.02) = 0.000% HG LEU 31 - HN VAL 18 15.01 +/- 0.84 0.002% * 0.1476% (0.36 0.02 0.02) = 0.000% QD2 LEU 104 - HN VAL 18 17.63 +/- 0.67 0.001% * 0.1476% (0.36 0.02 0.02) = 0.000% Distance limit 3.30 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 = 8.63: QB ALA 64 - HN VAL 18 2.99 +/- 0.33 99.985% * 99.8615% (0.84 2.25 8.63) = 100.000% kept QD1 LEU 115 - HN VAL 18 13.18 +/- 0.92 0.015% * 0.1385% (0.13 0.02 0.02) = 0.000% Distance limit 4.12 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 = 0.433, support = 4.18, residual support = 16.2: HN PHE 59 - HN PHE 60 2.95 +/- 0.06 84.126% * 66.0962% (0.44 4.26 16.30) = 96.084% kept QE PHE 59 - HN THR 118 4.40 +/- 0.33 8.585% * 14.7494% (0.16 2.62 9.62) = 2.188% kept QE PHE 59 - HN PHE 60 4.58 +/- 0.26 6.312% * 15.8170% (0.28 1.59 16.30) = 1.725% kept HN HIS 122 - HN THR 118 6.52 +/- 0.18 0.734% * 0.1485% (0.21 0.02 4.07) = 0.002% HN PHE 59 - HN THR 118 9.79 +/- 0.38 0.065% * 0.1754% (0.25 0.02 9.62) = 0.000% HN LYS+ 66 - HN PHE 60 8.75 +/- 0.28 0.126% * 0.0575% (0.08 0.02 0.02) = 0.000% HN HIS 122 - HN PHE 60 11.86 +/- 0.42 0.020% * 0.2627% (0.37 0.02 0.02) = 0.000% HN LYS+ 66 - HN GLU- 15 12.79 +/- 0.51 0.013% * 0.1231% (0.18 0.02 0.02) = 0.000% QE PHE 59 - HN GLU- 15 16.76 +/- 0.63 0.003% * 0.4264% (0.61 0.02 0.02) = 0.000% HN PHE 59 - HN GLU- 15 19.26 +/- 0.64 0.001% * 0.6650% (0.95 0.02 0.02) = 0.000% HH2 TRP 87 - HN PHE 60 17.93 +/- 0.58 0.002% * 0.2383% (0.34 0.02 0.02) = 0.000% HN HIS 122 - HN GLU- 15 20.98 +/- 0.93 0.001% * 0.5629% (0.80 0.02 0.02) = 0.000% HN LYS+ 66 - HN THR 118 13.31 +/- 0.42 0.010% * 0.0325% (0.05 0.02 0.02) = 0.000% HH2 TRP 87 - HN GLU- 15 23.06 +/- 1.32 0.000% * 0.5105% (0.73 0.02 0.02) = 0.000% HH2 TRP 87 - HN THR 118 19.23 +/- 0.82 0.001% * 0.1346% (0.19 0.02 0.02) = 0.000% Distance limit 3.12 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 = 5.28, residual support = 41.8: HN ALA 61 - HN PHE 60 2.48 +/- 0.07 99.980% * 95.0299% (0.47 5.28 41.81) = 100.000% kept HN ALA 61 - HN GLU- 15 15.28 +/- 0.75 0.002% * 0.7708% (1.00 0.02 0.02) = 0.000% HN ALA 61 - HN THR 118 12.40 +/- 0.34 0.007% * 0.2033% (0.26 0.02 0.02) = 0.000% HN TRP 27 - HN GLU- 15 16.55 +/- 1.04 0.001% * 0.5891% (0.76 0.02 0.02) = 0.000% HN THR 39 - HN GLU- 15 14.81 +/- 2.29 0.004% * 0.1525% (0.20 0.02 0.02) = 0.000% HN ALA 91 - HN PHE 60 16.34 +/- 0.70 0.001% * 0.3566% (0.46 0.02 0.02) = 0.000% HE3 TRP 87 - HN PHE 60 17.96 +/- 0.51 0.001% * 0.3121% (0.40 0.02 0.02) = 0.000% HN TRP 27 - HN PHE 60 17.82 +/- 0.58 0.001% * 0.2749% (0.36 0.02 0.02) = 0.000% HE3 TRP 87 - HN THR 118 18.23 +/- 0.65 0.001% * 0.1763% (0.23 0.02 0.02) = 0.000% HN ALA 91 - HN THR 118 19.65 +/- 0.79 0.000% * 0.2015% (0.26 0.02 0.02) = 0.000% HD1 TRP 87 - HN PHE 60 16.28 +/- 0.35 0.001% * 0.0630% (0.08 0.02 0.02) = 0.000% HE3 TRP 87 - HN GLU- 15 26.02 +/- 1.28 0.000% * 0.6686% (0.87 0.02 0.02) = 0.000% HN ALA 91 - HN GLU- 15 28.26 +/- 1.21 0.000% * 0.7640% (0.99 0.02 0.02) = 0.000% HN THR 39 - HN PHE 60 19.10 +/- 0.39 0.000% * 0.0712% (0.09 0.02 0.02) = 0.000% HN TRP 27 - HN THR 118 24.19 +/- 0.47 0.000% * 0.1554% (0.20 0.02 0.02) = 0.000% HD1 TRP 87 - HN THR 118 19.17 +/- 0.58 0.000% * 0.0356% (0.05 0.02 0.02) = 0.000% HD1 TRP 87 - HN GLU- 15 24.40 +/- 1.10 0.000% * 0.1350% (0.18 0.02 0.02) = 0.000% HN THR 39 - HN THR 118 20.57 +/- 0.42 0.000% * 0.0402% (0.05 0.02 0.02) = 0.000% Distance limit 3.32 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 = 4.63, residual support = 68.9: O HB3 PHE 60 - HN PHE 60 2.85 +/- 0.37 99.619% * 95.5075% (0.47 4.63 68.93) = 99.999% kept HB2 PHE 97 - HN THR 118 8.34 +/- 0.31 0.204% * 0.1226% (0.14 0.02 0.02) = 0.000% QE LYS+ 106 - HN THR 118 9.99 +/- 1.11 0.096% * 0.2204% (0.25 0.02 2.32) = 0.000% HB2 PHE 97 - HN PHE 60 11.60 +/- 0.43 0.028% * 0.2169% (0.25 0.02 0.02) = 0.000% HB3 PHE 60 - HN THR 118 11.85 +/- 0.61 0.024% * 0.2330% (0.26 0.02 0.02) = 0.000% HB3 PHE 60 - HN GLU- 15 15.41 +/- 1.15 0.006% * 0.8835% (1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HN PHE 60 13.59 +/- 0.71 0.011% * 0.3901% (0.44 0.02 0.02) = 0.000% HB3 TRP 27 - HN GLU- 15 16.91 +/- 0.97 0.003% * 0.4300% (0.49 0.02 0.02) = 0.000% HB3 TRP 27 - HN PHE 60 15.69 +/- 0.71 0.005% * 0.2007% (0.23 0.02 0.02) = 0.000% HB2 ASN 35 - HN GLU- 15 18.40 +/- 2.22 0.002% * 0.2203% (0.25 0.02 0.02) = 0.000% HB2 PHE 97 - HN GLU- 15 21.22 +/- 1.11 0.001% * 0.4648% (0.53 0.02 0.02) = 0.000% QE LYS+ 106 - HN GLU- 15 24.09 +/- 1.45 0.000% * 0.8358% (0.95 0.02 0.02) = 0.000% HB3 TRP 27 - HN THR 118 21.77 +/- 0.59 0.001% * 0.1134% (0.13 0.02 0.02) = 0.000% HB2 ASN 35 - HN PHE 60 21.83 +/- 1.05 0.001% * 0.1028% (0.12 0.02 0.02) = 0.000% HB2 ASN 35 - HN THR 118 23.56 +/- 1.09 0.000% * 0.0581% (0.07 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.01 A, kept. Peak 1275 (3.15, 8.20, 120.98 ppm): 6 chemical-shift based assignments, quality = 0.39, support = 3.98, residual support = 16.3: HB3 PHE 59 - HN PHE 60 3.62 +/- 0.45 98.298% * 96.9525% (0.39 3.98 16.30) = 99.995% kept HB3 PHE 59 - HN THR 118 7.61 +/- 0.56 1.685% * 0.2750% (0.22 0.02 9.62) = 0.005% HB3 TRP 49 - HN PHE 60 17.42 +/- 1.05 0.011% * 0.4665% (0.37 0.02 0.02) = 0.000% HB3 PHE 59 - HN GLU- 15 20.21 +/- 0.54 0.004% * 1.0427% (0.84 0.02 0.02) = 0.000% HB3 TRP 49 - HN THR 118 23.17 +/- 0.87 0.002% * 0.2636% (0.21 0.02 0.02) = 0.000% HB3 TRP 49 - HN GLU- 15 29.66 +/- 1.35 0.000% * 0.9996% (0.80 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.24 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 = 3.03, residual support = 6.3: T HN SER 117 - HN THR 118 2.69 +/- 0.14 99.975% * 97.7507% (0.17 10.00 3.03 6.30) = 100.000% kept T HN SER 117 - HN PHE 60 11.32 +/- 0.39 0.019% * 1.7701% (0.30 10.00 0.02 0.02) = 0.000% HN GLY 16 - HN PHE 60 14.22 +/- 0.54 0.005% * 0.1969% (0.34 1.00 0.02 0.02) = 0.000% HN SER 82 - HN PHE 60 20.57 +/- 0.61 0.001% * 0.1117% (0.19 1.00 0.02 0.02) = 0.000% HN GLY 16 - HN THR 118 20.60 +/- 0.82 0.001% * 0.1088% (0.19 1.00 0.02 0.02) = 0.000% HN SER 82 - HN THR 118 26.11 +/- 0.69 0.000% * 0.0617% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.13 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 = 4.62, residual support = 35.6: QG2 THR 118 - HN THR 118 3.35 +/- 0.19 98.898% * 99.2228% (0.13 4.62 35.56) = 99.991% kept QG2 THR 118 - HN PHE 60 7.20 +/- 0.25 1.102% * 0.7772% (0.23 0.02 0.02) = 0.009% Distance limit 3.91 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 = 0.115, support = 4.04, residual support = 47.1: O HB THR 118 - HN THR 118 2.02 +/- 0.06 77.880% * 14.7985% (0.05 3.71 35.56) = 57.507% kept O HA PHE 60 - HN PHE 60 2.86 +/- 0.01 9.845% * 77.8196% (0.22 4.63 68.93) = 38.228% kept QB SER 117 - HN THR 118 2.78 +/- 0.19 12.260% * 6.9718% (0.03 3.15 6.30) = 4.265% kept HB THR 118 - HN PHE 60 9.59 +/- 0.64 0.008% * 0.1444% (0.09 0.02 0.02) = 0.000% HA PHE 60 - HN THR 118 10.38 +/- 0.40 0.004% * 0.1856% (0.12 0.02 0.02) = 0.000% QB SER 117 - HN PHE 60 11.86 +/- 0.30 0.002% * 0.0801% (0.05 0.02 0.02) = 0.000% Distance limit 2.99 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 = 3.78, residual support = 35.5: O HA THR 118 - HN THR 118 2.84 +/- 0.04 91.099% * 34.4458% (0.14 3.74 35.56) = 94.337% kept HA ILE 119 - HN THR 118 5.12 +/- 0.12 2.694% * 57.7630% (0.17 5.35 41.86) = 4.679% kept HD3 PRO 58 - HN PHE 60 4.49 +/- 0.17 5.981% * 5.4623% (0.06 1.43 0.02) = 0.982% HA ILE 119 - HN PHE 60 8.49 +/- 0.33 0.132% * 0.3914% (0.30 0.02 0.02) = 0.002% HA THR 118 - HN PHE 60 11.62 +/- 0.36 0.020% * 0.3335% (0.26 0.02 0.02) = 0.000% HA VAL 75 - HN PHE 60 12.28 +/- 0.58 0.015% * 0.1638% (0.13 0.02 0.02) = 0.000% HA2 GLY 109 - HN THR 118 11.46 +/- 0.45 0.022% * 0.1080% (0.08 0.02 0.02) = 0.000% HA2 GLY 109 - HN PHE 60 13.34 +/- 0.23 0.009% * 0.1956% (0.15 0.02 0.02) = 0.000% HD3 PRO 58 - HN THR 118 11.30 +/- 0.36 0.023% * 0.0422% (0.03 0.02 0.02) = 0.000% HA ALA 84 - HN PHE 60 16.79 +/- 0.43 0.002% * 0.2823% (0.22 0.02 0.02) = 0.000% HB2 TRP 49 - HN PHE 60 17.99 +/- 0.81 0.001% * 0.3645% (0.28 0.02 0.02) = 0.000% HA ALA 84 - HN THR 118 20.51 +/- 0.67 0.001% * 0.1559% (0.12 0.02 0.02) = 0.000% HA VAL 75 - HN THR 118 19.90 +/- 0.54 0.001% * 0.0904% (0.07 0.02 0.02) = 0.000% HB2 TRP 49 - HN THR 118 24.17 +/- 0.64 0.000% * 0.2013% (0.16 0.02 0.02) = 0.000% Distance limit 3.36 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 = 0.958, support = 0.0199, residual support = 15.6: O HA PHE 59 - HN PHE 60 3.63 +/- 0.01 85.385% * 16.0661% (0.99 0.02 16.30) = 95.852% kept HA ILE 56 - HN PHE 60 5.21 +/- 0.49 10.822% * 2.4844% (0.15 0.02 0.02) = 1.879% kept HA ASP- 113 - HN THR 118 6.46 +/- 0.27 2.781% * 7.8708% (0.48 0.02 0.02) = 1.529% kept HA PHE 59 - HN THR 118 8.07 +/- 0.39 0.741% * 12.9479% (0.80 0.02 9.62) = 0.671% HA ASP- 113 - HN PHE 60 12.92 +/- 0.48 0.043% * 9.7663% (0.60 0.02 0.02) = 0.030% HA ILE 56 - HN THR 118 10.31 +/- 0.66 0.172% * 2.0022% (0.12 0.02 0.02) = 0.024% HA LYS+ 99 - HN THR 118 15.35 +/- 0.27 0.015% * 3.6080% (0.22 0.02 0.02) = 0.004% HA LYS+ 99 - HN PHE 60 16.73 +/- 0.39 0.009% * 4.4769% (0.28 0.02 0.02) = 0.003% HA TRP 87 - HN PHE 60 19.26 +/- 0.44 0.004% * 9.7663% (0.60 0.02 0.02) = 0.003% HA PHE 59 - HN GLU- 15 18.70 +/- 0.46 0.005% * 6.3895% (0.39 0.02 0.02) = 0.002% HA TRP 87 - HN THR 118 19.94 +/- 0.56 0.003% * 7.8708% (0.48 0.02 0.02) = 0.002% HA ASN 35 - HN GLU- 15 17.95 +/- 2.17 0.008% * 1.1215% (0.07 0.02 0.02) = 0.001% HA LYS+ 99 - HN GLU- 15 19.02 +/- 1.80 0.005% * 1.7805% (0.11 0.02 0.02) = 0.001% HA ASN 35 - HN PHE 60 21.04 +/- 0.42 0.002% * 2.8199% (0.17 0.02 0.02) = 0.000% HA ASN 35 - HN THR 118 22.10 +/- 0.66 0.002% * 2.2726% (0.14 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 15 21.91 +/- 0.81 0.002% * 0.9881% (0.06 0.02 0.02) = 0.000% HA TRP 87 - HN GLU- 15 28.09 +/- 1.19 0.000% * 3.8841% (0.24 0.02 0.02) = 0.000% HA ASP- 113 - HN GLU- 15 28.70 +/- 0.60 0.000% * 3.8841% (0.24 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 1 structures by 0.57 A, kept. Peak 1283 (3.91, 8.18, 120.93 ppm): 15 chemical-shift based assignments, quality = 0.819, support = 4.29, residual support = 54.5: O HA PHE 60 - HN PHE 60 2.86 +/- 0.01 45.860% * 78.8696% (0.96 4.63 68.93) = 76.983% kept QB SER 117 - HN THR 118 2.78 +/- 0.19 53.843% * 20.0848% (0.36 3.15 6.30) = 23.017% kept HA LYS+ 121 - HN THR 118 6.90 +/- 0.35 0.241% * 0.0498% (0.14 0.02 8.18) = 0.000% HA PHE 60 - HN THR 118 10.38 +/- 0.40 0.021% * 0.2744% (0.77 0.02 0.02) = 0.000% QB SER 117 - HN PHE 60 11.86 +/- 0.30 0.009% * 0.1582% (0.44 0.02 0.02) = 0.000% HB THR 94 - HN PHE 60 11.05 +/- 0.32 0.014% * 0.0478% (0.13 0.02 0.02) = 0.000% HA PHE 60 - HN GLU- 15 15.21 +/- 0.55 0.002% * 0.1354% (0.38 0.02 0.02) = 0.000% HA2 GLY 51 - HN PHE 60 14.16 +/- 0.72 0.003% * 0.0786% (0.22 0.02 0.02) = 0.000% HB THR 94 - HN THR 118 13.28 +/- 0.35 0.005% * 0.0385% (0.11 0.02 0.02) = 0.000% HA LYS+ 121 - HN PHE 60 14.76 +/- 0.31 0.002% * 0.0618% (0.17 0.02 0.02) = 0.000% HA2 GLY 51 - HN THR 118 19.95 +/- 0.57 0.000% * 0.0633% (0.18 0.02 0.02) = 0.000% QB SER 117 - HN GLU- 15 24.46 +/- 0.60 0.000% * 0.0629% (0.18 0.02 0.02) = 0.000% HA LYS+ 121 - HN GLU- 15 24.27 +/- 1.06 0.000% * 0.0246% (0.07 0.02 0.02) = 0.000% HB THR 94 - HN GLU- 15 23.90 +/- 0.90 0.000% * 0.0190% (0.05 0.02 0.02) = 0.000% HA2 GLY 51 - HN GLU- 15 27.91 +/- 1.59 0.000% * 0.0312% (0.09 0.02 0.02) = 0.000% Distance limit 3.03 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 = 0.459, support = 2.99, residual support = 15.7: QG GLU- 14 - HN GLU- 15 3.18 +/- 0.80 53.026% * 14.7115% (0.36 2.13 1.33) = 43.921% kept HG12 ILE 119 - HN THR 118 4.35 +/- 0.27 8.086% * 66.8694% (0.72 4.91 41.86) = 30.442% kept QG GLU- 15 - HN GLU- 15 3.40 +/- 0.73 34.346% * 13.2278% (0.32 2.20 9.26) = 25.579% kept HB2 ASP- 44 - HN PHE 60 5.83 +/- 0.42 1.859% * 0.3381% (0.89 0.02 1.77) = 0.035% HG12 ILE 119 - HN PHE 60 6.89 +/- 0.39 0.517% * 0.3381% (0.89 0.02 0.02) = 0.010% HB3 PHE 72 - HN PHE 60 7.87 +/- 1.21 0.338% * 0.3639% (0.96 0.02 7.89) = 0.007% HB2 ASP- 105 - HN THR 118 5.89 +/- 0.19 1.328% * 0.0411% (0.11 0.02 4.65) = 0.003% QB MET 11 - HN GLU- 15 9.87 +/- 1.71 0.390% * 0.0511% (0.13 0.02 0.02) = 0.001% HB3 PHE 72 - HN GLU- 15 10.55 +/- 1.23 0.047% * 0.1447% (0.38 0.02 0.02) = 0.000% HB2 ASP- 44 - HN THR 118 13.21 +/- 0.51 0.012% * 0.2725% (0.72 0.02 0.02) = 0.000% QG GLU- 15 - HN PHE 60 15.07 +/- 1.01 0.006% * 0.3019% (0.79 0.02 0.02) = 0.000% HB3 PHE 72 - HN THR 118 14.81 +/- 1.03 0.006% * 0.2932% (0.77 0.02 0.02) = 0.000% QG GLU- 14 - HN PHE 60 16.57 +/- 1.21 0.003% * 0.3480% (0.91 0.02 0.02) = 0.000% HG3 MET 92 - HN PHE 60 14.58 +/- 1.19 0.006% * 0.1550% (0.41 0.02 0.02) = 0.000% HB2 ASP- 105 - HN PHE 60 12.40 +/- 0.30 0.014% * 0.0510% (0.13 0.02 0.02) = 0.000% QG GLN 90 - HN PHE 60 17.48 +/- 0.85 0.002% * 0.3737% (0.98 0.02 0.02) = 0.000% HB2 GLU- 29 - HN GLU- 15 14.58 +/- 1.62 0.006% * 0.0789% (0.21 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLU- 15 15.90 +/- 0.90 0.003% * 0.1345% (0.35 0.02 0.02) = 0.000% HG3 MET 92 - HN THR 118 16.83 +/- 1.11 0.002% * 0.1249% (0.33 0.02 0.02) = 0.000% QG GLN 90 - HN THR 118 20.51 +/- 0.97 0.001% * 0.3012% (0.79 0.02 0.02) = 0.000% QG GLU- 15 - HN THR 118 20.55 +/- 1.32 0.001% * 0.2433% (0.64 0.02 0.02) = 0.000% HB2 GLU- 29 - HN PHE 60 20.50 +/- 0.67 0.001% * 0.1984% (0.52 0.02 0.02) = 0.000% QB MET 11 - HN PHE 60 23.09 +/- 2.52 0.001% * 0.1286% (0.34 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLU- 15 20.80 +/- 0.69 0.001% * 0.1345% (0.35 0.02 0.02) = 0.000% QG GLU- 14 - HN THR 118 23.70 +/- 1.09 0.000% * 0.2805% (0.74 0.02 0.02) = 0.000% HB2 GLU- 29 - HN THR 118 26.60 +/- 0.66 0.000% * 0.1599% (0.42 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 15 26.67 +/- 1.40 0.000% * 0.1486% (0.39 0.02 0.02) = 0.000% QB MET 11 - HN THR 118 29.43 +/- 2.77 0.000% * 0.1036% (0.27 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLU- 15 23.98 +/- 1.03 0.000% * 0.0203% (0.05 0.02 0.02) = 0.000% HG3 MET 92 - HN GLU- 15 29.03 +/- 1.12 0.000% * 0.0616% (0.16 0.02 0.02) = 0.000% Distance limit 3.45 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 = 0.195, support = 1.65, residual support = 6.79: O QB GLU- 15 - HN GLU- 15 3.04 +/- 0.28 85.532% * 8.9777% (0.06 2.01 9.26) = 72.612% kept QB GLU- 114 - HN THR 118 4.55 +/- 0.29 8.657% * 26.6215% (0.48 0.75 0.28) = 21.792% kept HG3 PRO 58 - HN PHE 60 6.59 +/- 0.14 0.891% * 43.4457% (0.89 0.67 0.02) = 3.662% kept HB2 LEU 115 - HN THR 118 5.59 +/- 0.24 2.546% * 7.6073% (0.69 0.15 0.02) = 1.832% kept HB2 LEU 115 - HN PHE 60 7.67 +/- 0.55 0.422% * 1.2598% (0.86 0.02 0.02) = 0.050% HB VAL 18 - HN PHE 60 7.56 +/- 0.72 0.505% * 0.3621% (0.25 0.02 3.08) = 0.017% HB ILE 19 - HN GLU- 15 8.67 +/- 0.83 0.212% * 0.3968% (0.27 0.02 0.02) = 0.008% HB2 GLN 17 - HN GLU- 15 6.77 +/- 0.49 0.829% * 0.0891% (0.06 0.02 0.75) = 0.007% QB GLU- 114 - HN PHE 60 10.79 +/- 0.56 0.049% * 0.8809% (0.60 0.02 0.02) = 0.004% HB2 LEU 67 - HN PHE 60 10.74 +/- 0.89 0.054% * 0.7069% (0.48 0.02 0.02) = 0.004% HB ILE 19 - HN PHE 60 12.11 +/- 0.58 0.024% * 0.9976% (0.68 0.02 0.02) = 0.002% HG3 PRO 58 - HN THR 118 12.61 +/- 0.51 0.019% * 1.0497% (0.72 0.02 0.02) = 0.002% HB2 LEU 67 - HN GLU- 15 11.47 +/- 1.98 0.067% * 0.2811% (0.19 0.02 0.02) = 0.002% HG2 PRO 68 - HN GLU- 15 12.57 +/- 2.50 0.035% * 0.4414% (0.30 0.02 0.02) = 0.001% HG2 PRO 68 - HN PHE 60 13.87 +/- 1.22 0.012% * 1.1099% (0.76 0.02 0.02) = 0.001% HB VAL 18 - HN GLU- 15 10.21 +/- 0.45 0.067% * 0.1440% (0.10 0.02 0.02) = 0.001% HB2 GLN 17 - HN PHE 60 11.31 +/- 0.77 0.041% * 0.2241% (0.15 0.02 0.02) = 0.001% HG2 PRO 68 - HN THR 118 16.21 +/- 2.84 0.008% * 0.8945% (0.61 0.02 0.02) = 0.001% HB2 LEU 67 - HN THR 118 14.14 +/- 1.87 0.012% * 0.5697% (0.39 0.02 0.02) = 0.001% QB GLU- 15 - HN PHE 60 15.17 +/- 0.77 0.007% * 0.2241% (0.15 0.02 0.02) = 0.000% HB VAL 18 - HN THR 118 16.41 +/- 1.15 0.004% * 0.2919% (0.20 0.02 0.02) = 0.000% HB ILE 19 - HN THR 118 19.73 +/- 0.68 0.001% * 0.8040% (0.55 0.02 0.02) = 0.000% HG3 PRO 58 - HN GLU- 15 21.16 +/- 0.89 0.001% * 0.5180% (0.35 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLU- 15 18.93 +/- 1.32 0.002% * 0.1606% (0.11 0.02 0.02) = 0.000% HB3 GLU- 25 - HN PHE 60 22.78 +/- 0.61 0.001% * 0.4038% (0.28 0.02 0.02) = 0.000% HB2 GLN 17 - HN THR 118 20.15 +/- 0.63 0.001% * 0.1806% (0.12 0.02 0.02) = 0.000% HB2 LEU 115 - HN GLU- 15 24.09 +/- 0.69 0.000% * 0.5010% (0.34 0.02 0.02) = 0.000% QB GLU- 15 - HN THR 118 20.71 +/- 1.08 0.001% * 0.1806% (0.12 0.02 0.02) = 0.000% QB GLU- 114 - HN GLU- 15 24.57 +/- 0.67 0.000% * 0.3503% (0.24 0.02 0.02) = 0.000% HB3 GLU- 25 - HN THR 118 29.24 +/- 0.48 0.000% * 0.3254% (0.22 0.02 0.02) = 0.000% Distance limit 3.23 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 = 0.157, support = 0.0192, residual support = 0.172: QG1 ILE 56 - HN PHE 60 4.93 +/- 0.47 84.226% * 0.7483% (0.09 0.02 0.02) = 67.880% kept HG3 PRO 93 - HN PHE 60 9.64 +/- 0.66 1.826% * 2.8896% (0.36 0.02 0.02) = 5.683% kept QD LYS+ 106 - HN THR 118 9.64 +/- 1.33 2.606% * 1.7847% (0.22 0.02 2.32) = 5.009% kept HB2 LEU 123 - HN THR 118 8.96 +/- 0.58 2.700% * 1.7109% (0.21 0.02 0.02) = 4.976% kept HD2 LYS+ 111 - HN THR 118 9.68 +/- 0.71 1.686% * 2.0944% (0.26 0.02 0.02) = 3.803% kept HB2 LEU 73 - HN PHE 60 11.11 +/- 0.50 0.758% * 3.6490% (0.45 0.02 1.29) = 2.980% kept HB2 LEU 73 - HN GLU- 15 13.30 +/- 1.10 0.283% * 7.8187% (0.97 0.02 0.02) = 2.385% kept QG1 ILE 56 - HN THR 118 8.35 +/- 0.40 4.133% * 0.4228% (0.05 0.02 0.02) = 1.882% kept HB3 MET 92 - HN PHE 60 13.03 +/- 0.77 0.294% * 3.7811% (0.47 0.02 0.02) = 1.197% kept QD LYS+ 106 - HN PHE 60 13.48 +/- 0.74 0.250% * 3.1583% (0.39 0.02 0.02) = 0.849% HB2 LEU 123 - HN PHE 60 13.91 +/- 0.38 0.183% * 3.0277% (0.37 0.02 0.02) = 0.597% HD2 LYS+ 111 - HN PHE 60 14.34 +/- 0.47 0.148% * 3.7063% (0.46 0.02 0.02) = 0.589% QD LYS+ 99 - HN THR 118 13.20 +/- 0.47 0.249% * 1.7109% (0.21 0.02 0.02) = 0.459% HG3 PRO 93 - HN THR 118 14.42 +/- 0.38 0.151% * 1.6329% (0.20 0.02 0.02) = 0.266% QD LYS+ 99 - HN GLU- 15 18.86 +/- 1.61 0.037% * 6.4873% (0.80 0.02 0.02) = 0.258% HB3 MET 92 - HN THR 118 15.37 +/- 0.71 0.107% * 2.1367% (0.26 0.02 0.02) = 0.246% QD LYS+ 99 - HN PHE 60 16.32 +/- 0.66 0.074% * 3.0277% (0.37 0.02 0.02) = 0.240% QD LYS+ 38 - HN GLU- 15 17.80 +/- 2.41 0.073% * 1.8037% (0.22 0.02 0.02) = 0.143% HB2 LEU 73 - HN THR 118 17.76 +/- 0.73 0.045% * 2.0621% (0.25 0.02 0.02) = 0.099% HB2 LEU 123 - HN GLU- 15 21.84 +/- 1.01 0.013% * 6.4873% (0.80 0.02 0.02) = 0.089% QD LYS+ 102 - HN THR 118 16.67 +/- 1.03 0.066% * 1.2097% (0.15 0.02 0.02) = 0.086% QD LYS+ 106 - HN GLU- 15 23.53 +/- 1.33 0.009% * 6.7671% (0.84 0.02 0.02) = 0.064% QD LYS+ 102 - HN PHE 60 20.21 +/- 0.68 0.020% * 2.1407% (0.26 0.02 0.02) = 0.046% HG3 PRO 93 - HN GLU- 15 24.70 +/- 1.27 0.006% * 6.1915% (0.76 0.02 0.02) = 0.042% QD LYS+ 102 - HN GLU- 15 24.14 +/- 1.72 0.008% * 4.5868% (0.57 0.02 0.02) = 0.039% QG1 ILE 56 - HN GLU- 15 19.98 +/- 0.62 0.021% * 1.6033% (0.20 0.02 0.02) = 0.035% HB3 MET 92 - HN GLU- 15 27.63 +/- 0.97 0.003% * 8.1017% (1.00 0.02 0.02) = 0.027% HD2 LYS+ 111 - HN GLU- 15 31.00 +/- 0.75 0.002% * 7.9413% (0.98 0.02 0.02) = 0.013% QD LYS+ 38 - HN PHE 60 21.73 +/- 0.39 0.013% * 0.8418% (0.10 0.02 0.02) = 0.011% QD LYS+ 38 - HN THR 118 21.40 +/- 0.59 0.013% * 0.4757% (0.06 0.02 0.02) = 0.007% Distance limit 4.14 A violated in 13 structures by 0.67 A, eliminated. Peak unassigned. Peak 1289 (1.41, 8.20, 120.98 ppm): 33 chemical-shift based assignments, quality = 0.245, support = 2.64, residual support = 41.6: QB ALA 61 - HN PHE 60 4.09 +/- 0.05 76.629% * 72.4577% (0.25 2.65 41.81) = 99.591% kept HG12 ILE 19 - HN GLU- 15 6.58 +/- 0.92 6.838% * 1.8617% (0.84 0.02 0.02) = 0.228% HD3 LYS+ 121 - HN THR 118 6.91 +/- 1.53 9.431% * 0.5426% (0.24 0.02 8.18) = 0.092% QB ALA 12 - HN GLU- 15 7.65 +/- 0.83 2.235% * 0.8365% (0.38 0.02 0.02) = 0.034% QB ALA 110 - HN PHE 60 8.16 +/- 0.35 1.266% * 0.7950% (0.36 0.02 0.02) = 0.018% HB3 LYS+ 74 - HN PHE 60 9.41 +/- 1.12 0.797% * 0.9329% (0.42 0.02 0.02) = 0.013% QG LYS+ 66 - HN PHE 60 8.52 +/- 0.70 1.058% * 0.2316% (0.10 0.02 0.02) = 0.004% HB3 LEU 67 - HN GLU- 15 11.63 +/- 1.96 0.282% * 0.8365% (0.38 0.02 0.02) = 0.004% QB ALA 110 - HN THR 118 9.98 +/- 0.27 0.368% * 0.4492% (0.20 0.02 0.02) = 0.003% QB ALA 61 - HN GLU- 15 12.03 +/- 0.82 0.132% * 1.1726% (0.53 0.02 0.02) = 0.003% HB3 LYS+ 74 - HN GLU- 15 13.71 +/- 0.93 0.060% * 1.9989% (0.90 0.02 0.02) = 0.002% HB3 LEU 67 - HN PHE 60 11.81 +/- 1.21 0.167% * 0.3904% (0.18 0.02 0.02) = 0.001% HG12 ILE 19 - HN PHE 60 13.55 +/- 0.68 0.061% * 0.8689% (0.39 0.02 0.02) = 0.001% QB ALA 61 - HN THR 118 12.15 +/- 0.33 0.114% * 0.3093% (0.14 0.02 0.02) = 0.001% QG LYS+ 66 - HN THR 118 10.81 +/- 0.47 0.232% * 0.1309% (0.06 0.02 0.02) = 0.001% QB LEU 98 - HN PHE 60 14.30 +/- 0.34 0.043% * 0.6729% (0.30 0.02 0.02) = 0.001% HD3 LYS+ 121 - HN PHE 60 15.33 +/- 0.84 0.029% * 0.9602% (0.43 0.02 0.02) = 0.000% QG LYS+ 66 - HN GLU- 15 13.91 +/- 0.66 0.053% * 0.4962% (0.22 0.02 0.02) = 0.000% QB LEU 98 - HN THR 118 13.48 +/- 0.15 0.060% * 0.3803% (0.17 0.02 0.02) = 0.000% HB2 LEU 80 - HN PHE 60 16.44 +/- 1.30 0.020% * 1.0310% (0.46 0.02 0.02) = 0.000% QB LEU 98 - HN GLU- 15 18.20 +/- 1.47 0.011% * 1.4418% (0.65 0.02 0.02) = 0.000% HG LEU 80 - HN PHE 60 16.21 +/- 1.05 0.022% * 0.7553% (0.34 0.02 0.02) = 0.000% HB3 LEU 67 - HN THR 118 14.69 +/- 2.14 0.051% * 0.2206% (0.10 0.02 0.02) = 0.000% HB2 LEU 80 - HN GLU- 15 20.73 +/- 1.09 0.005% * 2.2091% (0.99 0.02 0.02) = 0.000% HG LEU 80 - HN GLU- 15 19.89 +/- 1.62 0.006% * 1.6185% (0.73 0.02 0.02) = 0.000% QB ALA 110 - HN GLU- 15 21.89 +/- 0.76 0.003% * 1.7033% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN THR 118 18.61 +/- 0.91 0.009% * 0.5272% (0.24 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN GLU- 15 25.38 +/- 1.40 0.001% * 2.0575% (0.92 0.02 0.02) = 0.000% QB ALA 12 - HN PHE 60 20.07 +/- 1.95 0.007% * 0.3904% (0.18 0.02 0.02) = 0.000% HG12 ILE 19 - HN THR 118 21.41 +/- 0.49 0.004% * 0.4910% (0.22 0.02 0.02) = 0.000% HB2 LEU 80 - HN THR 118 22.94 +/- 1.30 0.003% * 0.5826% (0.26 0.02 0.02) = 0.000% HG LEU 80 - HN THR 118 22.52 +/- 1.06 0.003% * 0.4268% (0.19 0.02 0.02) = 0.000% QB ALA 12 - HN THR 118 26.23 +/- 1.79 0.001% * 0.2206% (0.10 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 1291 (1.28, 8.08, 121.56 ppm): 14 chemical-shift based assignments, quality = 0.895, support = 3.71, residual support = 25.4: O QB ALA 34 - HN ALA 34 2.00 +/- 0.07 99.327% * 96.2250% (0.89 3.71 25.37) = 99.998% kept QG2 THR 23 - HN LEU 80 5.81 +/- 0.99 0.273% * 0.5130% (0.89 0.02 7.20) = 0.001% QG2 THR 39 - HN ALA 34 5.73 +/- 0.28 0.188% * 0.1607% (0.28 0.02 10.06) = 0.000% QG2 THR 77 - HN LEU 80 5.81 +/- 0.44 0.188% * 0.1152% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ALA 34 9.27 +/- 0.43 0.010% * 0.3040% (0.52 0.02 0.02) = 0.000% QB ALA 91 - HN LEU 80 10.11 +/- 1.43 0.009% * 0.1439% (0.25 0.02 0.02) = 0.000% QG2 ILE 56 - HN LEU 80 12.40 +/- 1.26 0.002% * 0.3759% (0.65 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 34 14.19 +/- 0.66 0.001% * 0.5728% (0.99 0.02 0.02) = 0.000% QB ALA 34 - HN LEU 80 15.22 +/- 0.40 0.001% * 0.4642% (0.80 0.02 0.02) = 0.000% QG2 ILE 56 - HN ALA 34 17.49 +/- 0.85 0.000% * 0.4196% (0.72 0.02 0.02) = 0.000% QG2 THR 77 - HN ALA 34 16.60 +/- 0.47 0.000% * 0.1287% (0.22 0.02 0.02) = 0.000% QG2 THR 39 - HN LEU 80 18.35 +/- 0.52 0.000% * 0.1439% (0.25 0.02 0.02) = 0.000% QB ALA 91 - HN ALA 34 20.77 +/- 0.74 0.000% * 0.1607% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN LEU 80 26.72 +/- 0.52 0.000% * 0.2723% (0.47 0.02 0.02) = 0.000% Distance limit 2.74 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 = 0.562, support = 3.55, residual support = 25.5: O HA ALA 34 - HN ALA 34 2.77 +/- 0.02 96.404% * 45.5652% (0.56 3.52 25.37) = 96.865% kept HA LYS+ 81 - HN LEU 80 5.00 +/- 0.14 2.833% * 50.1193% (0.47 4.65 31.16) = 3.131% kept HA GLU- 36 - HN ALA 34 6.84 +/- 0.03 0.424% * 0.1881% (0.41 0.02 0.02) = 0.002% HA ASN 28 - HN ALA 34 7.65 +/- 0.29 0.225% * 0.3497% (0.76 0.02 0.02) = 0.002% HA1 GLY 101 - HN ALA 34 9.48 +/- 1.77 0.096% * 0.1718% (0.37 0.02 0.02) = 0.000% HA ASN 28 - HN LEU 80 12.53 +/- 0.54 0.012% * 0.3132% (0.68 0.02 0.83) = 0.000% HA ARG+ 54 - HN LEU 80 16.97 +/- 1.00 0.002% * 0.4018% (0.88 0.02 0.02) = 0.000% HA ALA 124 - HN ALA 34 19.53 +/- 1.48 0.001% * 0.4224% (0.92 0.02 0.02) = 0.000% HA LEU 115 - HN ALA 34 20.41 +/- 0.62 0.001% * 0.3323% (0.72 0.02 0.02) = 0.000% HA LEU 115 - HN LEU 80 20.58 +/- 0.73 0.001% * 0.2976% (0.65 0.02 0.02) = 0.000% HA ALA 34 - HN LEU 80 20.15 +/- 0.49 0.001% * 0.2321% (0.51 0.02 0.02) = 0.000% HA LYS+ 81 - HN ALA 34 20.73 +/- 0.47 0.001% * 0.2408% (0.52 0.02 0.02) = 0.000% HA1 GLY 101 - HN LEU 80 20.94 +/- 2.40 0.001% * 0.1538% (0.34 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 34 25.50 +/- 0.81 0.000% * 0.4486% (0.98 0.02 0.02) = 0.000% HA GLU- 36 - HN LEU 80 23.98 +/- 0.44 0.000% * 0.1685% (0.37 0.02 0.02) = 0.000% HA GLU- 114 - HN ALA 34 24.04 +/- 0.75 0.000% * 0.1141% (0.25 0.02 0.02) = 0.000% HA GLU- 114 - HN LEU 80 24.47 +/- 0.72 0.000% * 0.1022% (0.22 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 80 30.65 +/- 1.28 0.000% * 0.3784% (0.82 0.02 0.02) = 0.000% Distance limit 3.27 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 = 0.953, support = 6.74, residual support = 41.6: O HA LYS+ 33 - HN ALA 34 3.62 +/- 0.01 77.242% * 77.7457% (0.99 6.84 43.98) = 94.507% kept HA GLN 32 - HN ALA 34 4.63 +/- 0.12 17.932% * 19.4289% (0.34 4.97 0.51) = 5.483% kept HA GLU- 29 - HN ALA 34 7.55 +/- 0.27 0.969% * 0.2272% (0.99 0.02 0.02) = 0.003% HB2 SER 82 - HN LEU 80 7.76 +/- 0.52 0.907% * 0.1942% (0.85 0.02 0.56) = 0.003% HA VAL 70 - HN ALA 34 8.52 +/- 0.47 0.494% * 0.1835% (0.80 0.02 0.02) = 0.001% HB2 SER 37 - HN ALA 34 6.67 +/- 0.35 2.103% * 0.0401% (0.17 0.02 0.02) = 0.001% HA SER 48 - HN LEU 80 10.27 +/- 0.79 0.170% * 0.1245% (0.54 0.02 0.02) = 0.000% HA VAL 18 - HN ALA 34 11.82 +/- 0.42 0.066% * 0.2247% (0.98 0.02 0.02) = 0.000% HA ALA 88 - HN LEU 80 12.17 +/- 0.50 0.056% * 0.0770% (0.34 0.02 0.02) = 0.000% HA GLU- 29 - HN LEU 80 15.02 +/- 0.58 0.016% * 0.2035% (0.89 0.02 0.02) = 0.000% HA VAL 18 - HN LEU 80 15.53 +/- 0.44 0.013% * 0.2012% (0.88 0.02 0.02) = 0.000% HB2 SER 82 - HN ALA 34 18.30 +/- 0.94 0.005% * 0.2168% (0.94 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 80 20.07 +/- 0.48 0.003% * 0.2035% (0.89 0.02 0.02) = 0.000% HD2 PRO 52 - HN LEU 80 15.60 +/- 1.16 0.013% * 0.0406% (0.18 0.02 0.02) = 0.000% HA GLN 32 - HN LEU 80 18.37 +/- 0.50 0.005% * 0.0700% (0.30 0.02 0.02) = 0.000% HA VAL 70 - HN LEU 80 21.26 +/- 0.42 0.002% * 0.1644% (0.72 0.02 0.02) = 0.000% HA GLN 116 - HN ALA 34 22.29 +/- 0.60 0.001% * 0.1835% (0.80 0.02 0.02) = 0.000% HA GLN 116 - HN LEU 80 23.91 +/- 0.84 0.001% * 0.1644% (0.72 0.02 0.02) = 0.000% HA ALA 88 - HN ALA 34 22.57 +/- 0.50 0.001% * 0.0860% (0.37 0.02 0.02) = 0.000% HA SER 48 - HN ALA 34 25.19 +/- 0.69 0.001% * 0.1390% (0.61 0.02 0.02) = 0.000% HB2 SER 37 - HN LEU 80 24.15 +/- 0.56 0.001% * 0.0360% (0.16 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 34 26.88 +/- 1.15 0.000% * 0.0454% (0.20 0.02 0.02) = 0.000% Distance limit 3.85 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 = 0.76, support = 5.74, residual support = 43.4: HG3 LYS+ 33 - HN ALA 34 3.56 +/- 0.37 88.522% * 83.6969% (0.76 5.80 43.98) = 98.712% kept QB ALA 84 - HN LEU 80 5.50 +/- 0.46 9.504% * 10.1307% (0.54 0.99 0.02) = 1.283% kept HB3 LEU 73 - HN ALA 34 9.00 +/- 0.43 0.375% * 0.3388% (0.89 0.02 0.02) = 0.002% HB VAL 42 - HN ALA 34 9.22 +/- 0.55 0.324% * 0.3156% (0.83 0.02 0.02) = 0.001% HG LEU 98 - HN ALA 34 9.83 +/- 0.90 0.231% * 0.1839% (0.49 0.02 0.02) = 0.001% QB LEU 98 - HN ALA 34 8.30 +/- 0.47 0.605% * 0.0662% (0.17 0.02 0.02) = 0.001% HB3 LEU 73 - HN LEU 80 10.86 +/- 0.58 0.116% * 0.3035% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 34 14.19 +/- 1.30 0.026% * 0.3488% (0.92 0.02 0.02) = 0.000% QB ALA 12 - HN ALA 34 15.34 +/- 3.06 0.061% * 0.1418% (0.37 0.02 0.02) = 0.000% HB3 ASP- 44 - HN LEU 80 11.36 +/- 0.87 0.094% * 0.0844% (0.22 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 80 13.87 +/- 0.68 0.027% * 0.2189% (0.58 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 34 16.81 +/- 0.85 0.009% * 0.3770% (1.00 0.02 0.02) = 0.000% HB VAL 42 - HN LEU 80 16.48 +/- 0.51 0.009% * 0.2827% (0.75 0.02 0.02) = 0.000% QB ALA 84 - HN ALA 34 16.97 +/- 0.41 0.008% * 0.2292% (0.61 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 34 14.93 +/- 0.54 0.017% * 0.0942% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 34 18.60 +/- 0.98 0.005% * 0.3156% (0.83 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 80 18.81 +/- 1.43 0.006% * 0.2586% (0.68 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 80 16.85 +/- 0.77 0.008% * 0.1647% (0.44 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 34 16.97 +/- 1.41 0.009% * 0.1418% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 80 19.63 +/- 1.12 0.004% * 0.3376% (0.89 0.02 0.02) = 0.000% HB2 LEU 63 - HN ALA 34 15.12 +/- 0.69 0.016% * 0.0662% (0.17 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 80 21.38 +/- 3.37 0.006% * 0.1270% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LEU 80 21.68 +/- 1.21 0.002% * 0.2827% (0.75 0.02 0.02) = 0.000% QB LEU 98 - HN LEU 80 16.67 +/- 0.64 0.009% * 0.0593% (0.16 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 34 21.15 +/- 0.67 0.002% * 0.2444% (0.65 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 80 23.97 +/- 0.81 0.001% * 0.3266% (0.86 0.02 0.02) = 0.000% HB2 LEU 63 - HN LEU 80 18.51 +/- 0.58 0.005% * 0.0593% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 80 24.89 +/- 1.18 0.001% * 0.3124% (0.82 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 34 27.51 +/- 0.57 0.000% * 0.3646% (0.96 0.02 0.02) = 0.000% QB ALA 124 - HN LEU 80 26.18 +/- 1.03 0.001% * 0.1270% (0.34 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 4 structures by 0.32 A, kept. Peak 1295 (1.87, 8.08, 121.56 ppm): 26 chemical-shift based assignments, quality = 0.725, support = 6.08, residual support = 43.8: QB LYS+ 33 - HN ALA 34 2.74 +/- 0.19 97.523% * 54.0543% (0.72 6.10 43.98) = 98.937% kept QB LYS+ 81 - HN LEU 80 5.66 +/- 0.14 1.338% * 42.2096% (0.78 4.45 31.16) = 1.060% kept HB3 GLN 30 - HN ALA 34 6.03 +/- 0.41 0.997% * 0.1677% (0.69 0.02 0.11) = 0.003% HB3 LYS+ 38 - HN ALA 34 9.07 +/- 0.24 0.078% * 0.2118% (0.87 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 80 11.58 +/- 0.73 0.019% * 0.1751% (0.72 0.02 0.02) = 0.000% HB3 GLN 30 - HN LEU 80 12.37 +/- 0.48 0.013% * 0.1502% (0.61 0.02 0.02) = 0.000% HB2 MET 92 - HN LEU 80 13.91 +/- 1.54 0.008% * 0.1151% (0.47 0.02 0.02) = 0.000% QB LYS+ 106 - HN ALA 34 15.45 +/- 0.72 0.003% * 0.2190% (0.89 0.02 0.02) = 0.000% QB LYS+ 106 - HN LEU 80 16.07 +/- 0.75 0.003% * 0.1962% (0.80 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 34 15.21 +/- 0.64 0.004% * 0.1285% (0.52 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 80 16.78 +/- 1.07 0.002% * 0.2111% (0.86 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 34 15.11 +/- 0.65 0.004% * 0.1189% (0.49 0.02 0.02) = 0.000% QB LYS+ 33 - HN LEU 80 16.39 +/- 0.66 0.002% * 0.1588% (0.65 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ALA 34 16.20 +/- 0.49 0.002% * 0.1481% (0.61 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 80 17.58 +/- 1.49 0.002% * 0.1238% (0.51 0.02 0.02) = 0.000% QB LYS+ 81 - HN ALA 34 19.99 +/- 0.48 0.001% * 0.2118% (0.87 0.02 0.02) = 0.000% HB ILE 56 - HN ALA 34 22.96 +/- 0.43 0.000% * 0.2357% (0.96 0.02 0.02) = 0.000% HB ILE 103 - HN LEU 80 21.07 +/- 0.90 0.001% * 0.1151% (0.47 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LEU 80 21.76 +/- 0.61 0.000% * 0.1327% (0.54 0.02 0.02) = 0.000% HB3 PRO 58 - HN LEU 80 21.11 +/- 0.76 0.001% * 0.0746% (0.30 0.02 0.02) = 0.000% HB2 MET 92 - HN ALA 34 23.79 +/- 1.05 0.000% * 0.1285% (0.52 0.02 0.02) = 0.000% HB3 GLN 90 - HN ALA 34 25.45 +/- 0.68 0.000% * 0.1955% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LEU 80 26.09 +/- 0.51 0.000% * 0.1897% (0.78 0.02 0.02) = 0.000% HB3 PRO 58 - HN ALA 34 23.00 +/- 0.35 0.000% * 0.0833% (0.34 0.02 0.02) = 0.000% HG3 PRO 68 - HN LEU 80 25.88 +/- 1.13 0.000% * 0.1065% (0.44 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ALA 34 27.25 +/- 1.12 0.000% * 0.1383% (0.56 0.02 0.02) = 0.000% Distance limit 3.15 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 = 0.498, support = 7.36, residual support = 78.9: O HA LEU 80 - HN LEU 80 2.83 +/- 0.03 94.344% * 51.6274% (0.50 7.47 80.49) = 98.061% kept HA ASP- 78 - HN LEU 80 5.80 +/- 0.40 1.481% * 36.9531% (0.94 2.82 2.09) = 1.102% kept HA THR 23 - HN LEU 80 5.19 +/- 0.92 3.911% * 10.6297% (0.85 0.90 7.20) = 0.837% HB THR 23 - HN LEU 80 7.82 +/- 0.87 0.254% * 0.0986% (0.36 0.02 7.20) = 0.001% HA THR 23 - HN ALA 34 15.85 +/- 0.28 0.003% * 0.1948% (0.70 0.02 0.02) = 0.000% HB THR 23 - HN ALA 34 15.12 +/- 0.44 0.004% * 0.0815% (0.29 0.02 0.02) = 0.000% HA LEU 80 - HN ALA 34 17.86 +/- 0.74 0.002% * 0.1143% (0.41 0.02 0.02) = 0.000% HA ASP- 78 - HN ALA 34 23.34 +/- 0.47 0.000% * 0.2167% (0.78 0.02 0.02) = 0.000% HA ASP- 105 - HN ALA 34 17.55 +/- 0.48 0.002% * 0.0380% (0.14 0.02 0.02) = 0.000% HA ASP- 105 - HN LEU 80 22.28 +/- 0.73 0.000% * 0.0460% (0.17 0.02 0.02) = 0.000% Distance limit 3.80 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 = 5.45, residual support = 48.4: O HA GLU- 79 - HN LEU 80 3.60 +/- 0.05 95.596% * 96.0358% (0.76 5.45 48.40) = 99.990% kept HA THR 39 - HN ALA 34 7.20 +/- 0.26 1.553% * 0.3154% (0.68 0.02 10.06) = 0.005% HB THR 77 - HN LEU 80 6.79 +/- 0.54 2.496% * 0.1357% (0.29 0.02 0.02) = 0.004% HA SER 85 - HN LEU 80 10.85 +/- 0.41 0.134% * 0.1357% (0.29 0.02 0.02) = 0.000% HA ASP- 44 - HN LEU 80 11.45 +/- 0.45 0.097% * 0.1097% (0.24 0.02 0.02) = 0.000% HA ALA 57 - HN LEU 80 15.01 +/- 0.79 0.020% * 0.4311% (0.93 0.02 0.02) = 0.000% HA ILE 103 - HN ALA 34 12.97 +/- 0.57 0.046% * 0.1495% (0.32 0.02 0.02) = 0.000% HA1 GLY 51 - HN LEU 80 17.86 +/- 0.91 0.007% * 0.4160% (0.89 0.02 0.02) = 0.000% HA ASP- 44 - HN ALA 34 14.47 +/- 0.49 0.024% * 0.0907% (0.20 0.02 0.02) = 0.000% HA ALA 57 - HN ALA 34 20.05 +/- 0.32 0.003% * 0.3564% (0.77 0.02 0.02) = 0.000% HA GLU- 79 - HN ALA 34 21.14 +/- 0.57 0.002% * 0.2912% (0.63 0.02 0.02) = 0.000% HA MET 11 - HN ALA 34 19.82 +/- 3.74 0.008% * 0.0810% (0.17 0.02 0.02) = 0.000% HA ILE 103 - HN LEU 80 20.19 +/- 0.77 0.003% * 0.1808% (0.39 0.02 0.02) = 0.000% HA THR 39 - HN LEU 80 23.35 +/- 0.52 0.001% * 0.3815% (0.82 0.02 0.02) = 0.000% HA MET 11 - HN LEU 80 27.01 +/- 4.88 0.004% * 0.0979% (0.21 0.02 0.02) = 0.000% HB THR 77 - HN ALA 34 21.57 +/- 0.56 0.002% * 0.1122% (0.24 0.02 0.02) = 0.000% HA SER 85 - HN ALA 34 22.01 +/- 0.40 0.002% * 0.1122% (0.24 0.02 0.02) = 0.000% HA SER 117 - HN ALA 34 23.67 +/- 0.63 0.001% * 0.1011% (0.22 0.02 0.02) = 0.000% HA1 GLY 51 - HN ALA 34 29.69 +/- 0.84 0.000% * 0.3440% (0.74 0.02 0.02) = 0.000% HA SER 117 - HN LEU 80 27.04 +/- 0.71 0.001% * 0.1223% (0.26 0.02 0.02) = 0.000% Distance limit 4.07 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 = 0.79, support = 5.49, residual support = 48.4: HB3 GLU- 79 - HN LEU 80 2.19 +/- 0.48 98.762% * 96.7099% (0.79 5.49 48.40) = 99.996% kept QB GLU- 36 - HN ALA 34 5.18 +/- 0.23 1.089% * 0.3128% (0.70 0.02 0.02) = 0.004% HB3 GLU- 29 - HN ALA 34 8.68 +/- 0.39 0.059% * 0.3481% (0.78 0.02 0.02) = 0.000% HB2 GLN 90 - HN LEU 80 11.21 +/- 1.05 0.019% * 0.3895% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN ALA 34 8.90 +/- 0.20 0.047% * 0.1077% (0.24 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ALA 34 10.13 +/- 0.67 0.018% * 0.2666% (0.60 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LEU 80 13.55 +/- 0.86 0.003% * 0.3224% (0.72 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LEU 80 13.87 +/- 1.21 0.002% * 0.4210% (0.94 0.02 0.02) = 0.000% QB GLU- 36 - HN LEU 80 20.14 +/- 0.48 0.000% * 0.3784% (0.85 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ALA 34 18.66 +/- 0.78 0.000% * 0.2914% (0.65 0.02 0.02) = 0.000% HB2 GLN 90 - HN ALA 34 25.37 +/- 0.71 0.000% * 0.3220% (0.72 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN LEU 80 26.40 +/- 0.47 0.000% * 0.1302% (0.29 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1300 (8.37, 8.08, 121.56 ppm): 8 chemical-shift based assignments, quality = 0.799, support = 3.87, residual support = 18.1: T HN ASN 35 - HN ALA 34 2.68 +/- 0.05 99.988% * 98.7794% (0.80 10.00 3.87 18.11) = 100.000% kept T HN ASN 35 - HN LEU 80 19.63 +/- 0.41 0.001% * 0.8847% (0.72 10.00 0.02 0.02) = 0.000% HN ALA 12 - HN ALA 34 18.34 +/- 3.69 0.003% * 0.1223% (0.99 1.00 0.02 0.02) = 0.000% HN PHE 97 - HN ALA 34 13.68 +/- 0.52 0.006% * 0.0275% (0.22 1.00 0.02 0.02) = 0.000% HN ALA 12 - HN LEU 80 25.89 +/- 4.08 0.000% * 0.1095% (0.89 1.00 0.02 0.02) = 0.000% HN PHE 97 - HN LEU 80 17.65 +/- 0.68 0.001% * 0.0246% (0.20 1.00 0.02 0.02) = 0.000% HN LEU 115 - HN LEU 80 21.92 +/- 0.75 0.000% * 0.0246% (0.20 1.00 0.02 0.02) = 0.000% HN LEU 115 - HN ALA 34 23.09 +/- 0.66 0.000% * 0.0275% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.14 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 = 5.09, residual support = 31.2: HN LYS+ 81 - HN LEU 80 3.68 +/- 0.14 98.457% * 98.3325% (0.89 5.09 31.16) = 99.998% kept HE3 TRP 27 - HN LEU 80 8.84 +/- 1.25 0.862% * 0.0863% (0.20 0.02 6.38) = 0.001% HE3 TRP 27 - HN ALA 34 9.38 +/- 1.40 0.531% * 0.0963% (0.22 0.02 0.02) = 0.001% QD PHE 60 - HN LEU 80 12.53 +/- 0.47 0.067% * 0.3102% (0.72 0.02 0.02) = 0.000% QD PHE 60 - HN ALA 34 12.78 +/- 0.39 0.059% * 0.3464% (0.80 0.02 0.02) = 0.000% HN LYS+ 66 - HN ALA 34 16.48 +/- 0.32 0.013% * 0.1335% (0.31 0.02 0.02) = 0.000% HN LYS+ 81 - HN ALA 34 20.17 +/- 0.58 0.004% * 0.4316% (1.00 0.02 0.02) = 0.000% QD PHE 55 - HN LEU 80 18.94 +/- 0.69 0.006% * 0.0679% (0.16 0.02 0.02) = 0.000% HN LYS+ 66 - HN LEU 80 22.45 +/- 0.47 0.002% * 0.1196% (0.28 0.02 0.02) = 0.000% QD PHE 55 - HN ALA 34 23.95 +/- 0.65 0.001% * 0.0758% (0.17 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1302 (3.85, 8.08, 121.56 ppm): 18 chemical-shift based assignments, quality = 0.653, support = 1.22, residual support = 7.48: HB THR 39 - HN ALA 34 4.59 +/- 0.31 40.954% * 51.4531% (0.61 1.50 10.06) = 73.967% kept HA GLN 30 - HN ALA 34 4.84 +/- 0.34 31.532% * 20.5706% (0.80 0.45 0.11) = 22.768% kept HB3 SER 82 - HN LEU 80 6.80 +/- 0.52 4.228% * 19.2013% (0.82 0.41 0.56) = 2.850% kept HB3 SER 37 - HN ALA 34 5.05 +/- 0.28 22.818% * 0.5071% (0.45 0.02 0.02) = 0.406% HA ILE 89 - HN LEU 80 11.20 +/- 0.58 0.201% * 0.4542% (0.40 0.02 0.02) = 0.003% QB SER 13 - HN ALA 34 14.43 +/- 2.82 0.111% * 0.7317% (0.65 0.02 0.02) = 0.003% HA GLN 30 - HN LEU 80 14.98 +/- 0.49 0.034% * 0.8112% (0.72 0.02 0.02) = 0.001% HB2 CYS 53 - HN LEU 80 13.64 +/- 0.80 0.065% * 0.3802% (0.34 0.02 0.02) = 0.001% HD3 PRO 52 - HN LEU 80 17.09 +/- 1.18 0.017% * 0.8788% (0.78 0.02 0.02) = 0.001% HB3 SER 82 - HN ALA 34 18.19 +/- 0.79 0.011% * 1.0441% (0.92 0.02 0.02) = 0.000% QB SER 13 - HN LEU 80 21.53 +/- 2.39 0.005% * 0.6554% (0.58 0.02 0.02) = 0.000% HB THR 39 - HN LEU 80 20.90 +/- 0.56 0.004% * 0.6145% (0.54 0.02 0.02) = 0.000% HA ILE 89 - HN ALA 34 21.38 +/- 0.76 0.004% * 0.5071% (0.45 0.02 0.02) = 0.000% HB3 SER 37 - HN LEU 80 22.64 +/- 0.48 0.003% * 0.4542% (0.40 0.02 0.02) = 0.000% HB THR 118 - HN ALA 34 19.76 +/- 0.66 0.006% * 0.1745% (0.15 0.02 0.02) = 0.000% HB2 CYS 53 - HN ALA 34 23.94 +/- 1.03 0.002% * 0.4245% (0.37 0.02 0.02) = 0.000% HD3 PRO 52 - HN ALA 34 28.46 +/- 1.09 0.001% * 0.9811% (0.87 0.02 0.02) = 0.000% HB THR 118 - HN LEU 80 21.88 +/- 0.71 0.003% * 0.1563% (0.14 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.01 A, kept. Peak 1303 (3.60, 8.08, 121.56 ppm): 4 chemical-shift based assignments, quality = 0.752, support = 1.74, residual support = 5.0: HA LEU 31 - HN ALA 34 3.21 +/- 0.25 83.795% * 86.9788% (0.76 1.77 5.13) = 97.475% kept HA THR 77 - HN LEU 80 4.46 +/- 0.53 16.196% * 11.6554% (0.34 0.54 0.02) = 2.525% kept HA LEU 31 - HN LEU 80 15.36 +/- 0.48 0.008% * 0.8821% (0.68 0.02 0.02) = 0.000% HA THR 77 - HN ALA 34 19.54 +/- 0.50 0.002% * 0.4837% (0.37 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1304 (4.85, 8.08, 121.56 ppm): 8 chemical-shift based assignments, quality = 0.329, support = 2.19, residual support = 3.93: HA ASP- 78 - HN LEU 80 5.80 +/- 0.40 20.985% * 77.2534% (0.40 2.82 2.09) = 67.987% kept HA THR 23 - HN LEU 80 5.19 +/- 0.92 47.844% * 10.9133% (0.18 0.90 7.20) = 21.897% kept HA VAL 41 - HN ALA 34 5.64 +/- 0.50 26.482% * 8.9609% (0.17 0.75 9.37) = 9.952% kept HA PHE 45 - HN LEU 80 7.42 +/- 0.46 4.576% * 0.8395% (0.61 0.02 0.02) = 0.161% HA PHE 45 - HN ALA 34 16.23 +/- 0.50 0.038% * 0.9372% (0.69 0.02 0.02) = 0.001% HA THR 23 - HN ALA 34 15.85 +/- 0.28 0.043% * 0.2700% (0.20 0.02 0.02) = 0.000% HA VAL 41 - HN LEU 80 17.07 +/- 0.52 0.028% * 0.2140% (0.16 0.02 0.02) = 0.000% HA ASP- 78 - HN ALA 34 23.34 +/- 0.47 0.004% * 0.6117% (0.45 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 6 structures by 0.48 A, kept. Peak 1305 (2.91, 8.08, 121.56 ppm): 14 chemical-shift based assignments, quality = 0.691, support = 3.28, residual support = 14.7: HB2 ASP- 76 - HN LEU 80 3.86 +/- 0.39 72.529% * 26.0820% (0.75 2.48 3.11) = 65.297% kept QE LYS+ 33 - HN ALA 34 4.90 +/- 0.53 21.353% * 38.6465% (0.52 5.23 43.98) = 28.485% kept HB2 ASP- 78 - HN LEU 80 6.21 +/- 0.66 5.326% * 33.8040% (0.88 2.74 2.09) = 6.215% kept HB2 ASN 28 - HN ALA 34 9.53 +/- 0.31 0.349% * 0.1154% (0.41 0.02 0.02) = 0.001% HB2 ASN 69 - HN ALA 34 11.68 +/- 0.85 0.107% * 0.2039% (0.72 0.02 0.02) = 0.001% HB2 ASP- 86 - HN LEU 80 10.29 +/- 0.44 0.235% * 0.0340% (0.12 0.02 0.02) = 0.000% HB2 ASN 28 - HN LEU 80 12.95 +/- 0.54 0.056% * 0.1034% (0.37 0.02 0.83) = 0.000% QE LYS+ 33 - HN LEU 80 17.25 +/- 1.70 0.011% * 0.1323% (0.47 0.02 0.02) = 0.000% HB2 ASP- 76 - HN ALA 34 18.74 +/- 0.62 0.006% * 0.2345% (0.83 0.02 0.02) = 0.000% QE LYS+ 65 - HN ALA 34 17.93 +/- 1.18 0.008% * 0.0781% (0.28 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ALA 34 16.57 +/- 0.43 0.013% * 0.0380% (0.14 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ALA 34 23.16 +/- 0.61 0.002% * 0.2752% (0.98 0.02 0.02) = 0.000% QE LYS+ 65 - HN LEU 80 20.11 +/- 1.53 0.004% * 0.0699% (0.25 0.02 0.02) = 0.000% HB2 ASN 69 - HN LEU 80 25.87 +/- 0.48 0.001% * 0.1826% (0.65 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.01 A, kept. Peak 1306 (2.33, 8.08, 121.56 ppm): 14 chemical-shift based assignments, quality = 0.435, support = 5.33, residual support = 48.4: HB2 GLU- 79 - HN LEU 80 2.84 +/- 0.64 99.058% * 94.4944% (0.44 5.33 48.40) = 99.997% kept HG3 GLU- 36 - HN ALA 34 6.86 +/- 0.27 0.885% * 0.2773% (0.34 0.02 0.02) = 0.003% HG3 GLU- 25 - HN LEU 80 12.89 +/- 0.74 0.018% * 0.7136% (0.88 0.02 0.02) = 0.000% HG3 GLU- 25 - HN ALA 34 14.79 +/- 0.37 0.009% * 0.7967% (0.98 0.02 0.02) = 0.000% HG2 MET 92 - HN LEU 80 14.17 +/- 1.47 0.017% * 0.2483% (0.30 0.02 0.02) = 0.000% HG2 PRO 52 - HN LEU 80 16.21 +/- 1.37 0.006% * 0.6315% (0.78 0.02 0.02) = 0.000% HB2 GLU- 79 - HN ALA 34 19.38 +/- 0.73 0.002% * 0.3956% (0.49 0.02 0.02) = 0.000% QG GLU- 114 - HN LEU 80 20.08 +/- 1.04 0.002% * 0.2993% (0.37 0.02 0.02) = 0.000% QG GLU- 114 - HN ALA 34 21.57 +/- 0.83 0.001% * 0.3342% (0.41 0.02 0.02) = 0.000% HB2 PRO 58 - HN LEU 80 21.15 +/- 0.77 0.001% * 0.2732% (0.34 0.02 0.02) = 0.000% HG2 PRO 52 - HN ALA 34 26.44 +/- 1.25 0.000% * 0.7051% (0.87 0.02 0.02) = 0.000% HB2 PRO 58 - HN ALA 34 22.67 +/- 0.52 0.001% * 0.3051% (0.37 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 80 23.57 +/- 0.75 0.001% * 0.2483% (0.30 0.02 0.02) = 0.000% HG2 MET 92 - HN ALA 34 25.49 +/- 1.14 0.000% * 0.2773% (0.34 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.03 A, kept. Peak 1307 (2.14, 8.08, 121.56 ppm): 16 chemical-shift based assignments, quality = 0.775, support = 5.49, residual support = 48.4: HB3 GLU- 79 - HN LEU 80 2.19 +/- 0.48 97.525% * 97.3064% (0.78 5.49 48.40) = 99.995% kept QB GLU- 36 - HN ALA 34 5.18 +/- 0.23 1.043% * 0.3654% (0.80 0.02 0.02) = 0.004% QB GLN 32 - HN ALA 34 5.11 +/- 0.13 1.195% * 0.0799% (0.17 0.02 0.51) = 0.001% HB3 GLU- 29 - HN ALA 34 8.68 +/- 0.39 0.056% * 0.2221% (0.49 0.02 0.02) = 0.000% HB VAL 24 - HN LEU 80 7.63 +/- 0.85 0.097% * 0.0910% (0.20 0.02 9.13) = 0.000% HG3 GLU- 100 - HN ALA 34 9.28 +/- 1.12 0.038% * 0.2221% (0.49 0.02 0.02) = 0.000% HB2 GLN 90 - HN LEU 80 11.21 +/- 1.05 0.018% * 0.1262% (0.28 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ALA 34 10.13 +/- 0.67 0.017% * 0.0799% (0.17 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LEU 80 13.87 +/- 1.21 0.002% * 0.1990% (0.44 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LEU 80 13.55 +/- 0.86 0.003% * 0.0716% (0.16 0.02 0.02) = 0.000% HB VAL 24 - HN ALA 34 15.19 +/- 0.41 0.002% * 0.1016% (0.22 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ALA 34 18.66 +/- 0.78 0.000% * 0.3959% (0.87 0.02 0.02) = 0.000% QB GLU- 36 - HN LEU 80 20.14 +/- 0.48 0.000% * 0.3273% (0.72 0.02 0.02) = 0.000% QB GLN 32 - HN LEU 80 15.79 +/- 0.57 0.001% * 0.0716% (0.16 0.02 0.02) = 0.000% HG3 GLU- 100 - HN LEU 80 24.57 +/- 0.78 0.000% * 0.1990% (0.44 0.02 0.02) = 0.000% HB2 GLN 90 - HN ALA 34 25.37 +/- 0.71 0.000% * 0.1409% (0.31 0.02 0.02) = 0.000% Distance limit 3.59 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 = 0.265, residual support = 0.531: QG1 VAL 75 - HN LEU 80 3.99 +/- 1.00 99.504% * 78.3330% (0.68 0.27 0.53) = 99.957% kept QG1 VAL 75 - HN ALA 34 12.46 +/- 0.70 0.421% * 6.5861% (0.76 0.02 0.02) = 0.036% QD1 LEU 115 - HN LEU 80 17.28 +/- 1.26 0.052% * 7.1254% (0.82 0.02 0.02) = 0.005% QD1 LEU 115 - HN ALA 34 19.12 +/- 0.65 0.023% * 7.9554% (0.92 0.02 0.02) = 0.002% Distance limit 4.42 A violated in 4 structures by 0.28 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 = 0.258, support = 7.05, residual support = 78.8: QD1 LEU 80 - HN LEU 80 2.71 +/- 0.78 74.013% * 26.3139% (0.18 7.30 80.49) = 63.022% kept QD2 LEU 80 - HN LEU 80 3.69 +/- 0.62 18.848% * 56.7163% (0.40 6.94 80.49) = 34.591% kept QG2 VAL 41 - HN ALA 34 4.47 +/- 0.59 5.273% * 13.8814% (0.34 2.00 9.37) = 2.369% kept QD1 LEU 73 - HN ALA 34 5.61 +/- 0.51 1.511% * 0.3399% (0.83 0.02 0.02) = 0.017% QD1 LEU 73 - HN LEU 80 9.53 +/- 0.50 0.063% * 0.3045% (0.75 0.02 0.02) = 0.001% QD2 LEU 98 - HN ALA 34 7.66 +/- 0.52 0.203% * 0.0805% (0.20 0.02 0.02) = 0.001% QD2 LEU 63 - HN ALA 34 13.18 +/- 0.94 0.009% * 0.3650% (0.89 0.02 0.02) = 0.000% QD1 LEU 63 - HN ALA 34 12.80 +/- 0.59 0.009% * 0.3399% (0.83 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 34 12.18 +/- 0.52 0.016% * 0.1824% (0.45 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 34 11.42 +/- 0.64 0.020% * 0.1015% (0.25 0.02 0.02) = 0.000% QG2 VAL 41 - HN LEU 80 13.10 +/- 0.57 0.009% * 0.1243% (0.30 0.02 0.02) = 0.000% QD1 LEU 63 - HN LEU 80 15.43 +/- 0.66 0.003% * 0.3045% (0.75 0.02 0.02) = 0.000% QD1 LEU 80 - HN ALA 34 13.06 +/- 0.92 0.010% * 0.0805% (0.20 0.02 0.02) = 0.000% QD2 LEU 98 - HN LEU 80 13.38 +/- 0.65 0.008% * 0.0721% (0.18 0.02 0.02) = 0.000% QD2 LEU 63 - HN LEU 80 17.58 +/- 0.63 0.002% * 0.3269% (0.80 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 34 17.80 +/- 0.58 0.001% * 0.1981% (0.49 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 80 17.75 +/- 0.54 0.001% * 0.1774% (0.44 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 80 20.61 +/- 0.84 0.001% * 0.0909% (0.22 0.02 0.02) = 0.000% Distance limit 3.85 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 = 0.707, support = 0.02, residual support = 0.02: QD2 LEU 123 - HN ALA 34 17.36 +/- 0.82 24.832% * 31.5414% (1.00 0.02 0.02) = 53.103% kept HB3 LEU 104 - HN ALA 34 15.14 +/- 0.42 55.548% * 7.0378% (0.22 0.02 0.02) = 26.506% kept HG3 LYS+ 121 - HN ALA 34 20.20 +/- 1.18 10.418% * 14.1725% (0.45 0.02 0.02) = 10.011% kept QD2 LEU 123 - HN LEU 80 23.74 +/- 0.86 3.798% * 28.2508% (0.89 0.02 0.02) = 7.275% kept HG3 LYS+ 121 - HN LEU 80 26.78 +/- 1.05 1.836% * 12.6939% (0.40 0.02 0.02) = 1.580% kept HB3 LEU 104 - HN LEU 80 23.99 +/- 0.69 3.569% * 6.3036% (0.20 0.02 0.02) = 1.525% kept Distance limit 4.24 A violated in 20 structures by 9.47 A, eliminated. Peak unassigned. Peak 1311 (1.87, 8.09, 121.65 ppm): 26 chemical-shift based assignments, quality = 0.742, support = 6.08, residual support = 43.8: QB LYS+ 33 - HN ALA 34 2.74 +/- 0.19 97.523% * 50.1085% (0.74 6.10 43.98) = 98.737% kept QB LYS+ 81 - HN LEU 80 5.66 +/- 0.14 1.338% * 46.6542% (0.94 4.45 31.16) = 1.261% kept HB3 GLN 30 - HN ALA 34 6.03 +/- 0.41 0.997% * 0.0714% (0.32 0.02 0.11) = 0.001% HB3 LYS+ 38 - HN ALA 34 9.07 +/- 0.24 0.078% * 0.1054% (0.47 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 80 11.58 +/- 0.73 0.019% * 0.2060% (0.93 0.02 0.02) = 0.000% HB3 GLN 30 - HN LEU 80 12.37 +/- 0.48 0.013% * 0.0864% (0.39 0.02 0.02) = 0.000% QB LYS+ 106 - HN ALA 34 15.45 +/- 0.72 0.003% * 0.1738% (0.78 0.02 0.02) = 0.000% QB LYS+ 106 - HN LEU 80 16.07 +/- 0.75 0.003% * 0.2102% (0.95 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 34 15.21 +/- 0.64 0.004% * 0.1392% (0.63 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 34 15.11 +/- 0.65 0.004% * 0.1328% (0.60 0.02 0.02) = 0.000% QB LYS+ 33 - HN LEU 80 16.39 +/- 0.66 0.002% * 0.1988% (0.89 0.02 0.02) = 0.000% HB2 MET 92 - HN LEU 80 13.91 +/- 1.54 0.008% * 0.0584% (0.26 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ALA 34 16.20 +/- 0.49 0.002% * 0.1507% (0.68 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 80 16.78 +/- 1.07 0.002% * 0.1606% (0.72 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 80 17.58 +/- 1.49 0.002% * 0.1756% (0.79 0.02 0.02) = 0.000% QB LYS+ 81 - HN ALA 34 19.99 +/- 0.48 0.001% * 0.1734% (0.78 0.02 0.02) = 0.000% HB ILE 103 - HN LEU 80 21.07 +/- 0.90 0.001% * 0.1683% (0.76 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LEU 80 21.76 +/- 0.61 0.000% * 0.1823% (0.82 0.02 0.02) = 0.000% HB ILE 56 - HN ALA 34 22.96 +/- 0.43 0.000% * 0.1328% (0.60 0.02 0.02) = 0.000% HB3 GLN 90 - HN ALA 34 25.45 +/- 0.68 0.000% * 0.1703% (0.77 0.02 0.02) = 0.000% HG3 PRO 68 - HN LEU 80 25.88 +/- 1.13 0.000% * 0.1606% (0.72 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LEU 80 26.09 +/- 0.51 0.000% * 0.1275% (0.57 0.02 0.02) = 0.000% HB3 PRO 58 - HN LEU 80 21.11 +/- 0.76 0.001% * 0.0324% (0.15 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ALA 34 27.25 +/- 1.12 0.000% * 0.1452% (0.65 0.02 0.02) = 0.000% HB2 MET 92 - HN ALA 34 23.79 +/- 1.05 0.000% * 0.0483% (0.22 0.02 0.02) = 0.000% HB3 PRO 58 - HN ALA 34 23.00 +/- 0.35 0.000% * 0.0268% (0.12 0.02 0.02) = 0.000% Distance limit 3.34 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 = 3.71, residual support = 25.4: O QB ALA 34 - HN ALA 34 2.00 +/- 0.07 99.510% * 91.6688% (0.24 3.71 25.37) = 99.993% kept QG2 THR 23 - HN LEU 80 5.81 +/- 0.99 0.273% * 1.2516% (0.61 0.02 7.20) = 0.004% QG2 THR 77 - HN LEU 80 5.81 +/- 0.44 0.189% * 1.5492% (0.76 0.02 0.02) = 0.003% HG2 LYS+ 38 - HN ALA 34 8.19 +/- 0.25 0.021% * 0.2468% (0.12 0.02 0.02) = 0.000% QB ALA 88 - HN LEU 80 11.99 +/- 0.40 0.002% * 0.7954% (0.39 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 34 14.19 +/- 0.66 0.001% * 1.0348% (0.51 0.02 0.02) = 0.000% QG2 ILE 56 - HN LEU 80 12.40 +/- 1.26 0.002% * 0.3388% (0.17 0.02 0.02) = 0.000% QG2 THR 77 - HN ALA 34 16.60 +/- 0.47 0.000% * 1.2809% (0.63 0.02 0.02) = 0.000% QB ALA 34 - HN LEU 80 15.22 +/- 0.40 0.001% * 0.5972% (0.29 0.02 0.02) = 0.000% QB ALA 88 - HN ALA 34 19.47 +/- 0.45 0.000% * 0.6576% (0.32 0.02 0.02) = 0.000% QG2 ILE 56 - HN ALA 34 17.49 +/- 0.85 0.000% * 0.2802% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN LEU 80 25.62 +/- 0.57 0.000% * 0.2985% (0.15 0.02 0.02) = 0.000% Distance limit 2.92 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 = 0.507, support = 6.41, residual support = 80.5: O HB2 LEU 80 - HN LEU 80 2.57 +/- 0.63 76.760% * 22.5633% (0.26 6.02 80.49) = 50.657% kept HG LEU 80 - HN LEU 80 3.83 +/- 0.73 22.903% * 73.6570% (0.76 6.82 80.49) = 49.342% kept HG LEU 73 - HN ALA 34 7.16 +/- 0.31 0.186% * 0.1863% (0.65 0.02 0.02) = 0.001% HG12 ILE 19 - HN ALA 34 10.15 +/- 1.29 0.043% * 0.1532% (0.54 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 34 9.72 +/- 0.76 0.031% * 0.0761% (0.27 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LEU 80 9.14 +/- 0.54 0.041% * 0.0416% (0.15 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 80 12.78 +/- 0.41 0.005% * 0.2253% (0.79 0.02 0.02) = 0.000% HB3 LEU 67 - HN ALA 34 13.23 +/- 0.80 0.004% * 0.2225% (0.78 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 34 13.74 +/- 1.28 0.004% * 0.1619% (0.57 0.02 0.02) = 0.000% QB ALA 61 - HN LEU 80 14.88 +/- 0.62 0.002% * 0.2552% (0.89 0.02 0.02) = 0.000% QB ALA 110 - HN LEU 80 14.55 +/- 0.64 0.002% * 0.2061% (0.72 0.02 0.02) = 0.000% HG12 ILE 19 - HN LEU 80 15.06 +/- 0.35 0.002% * 0.1853% (0.65 0.02 0.02) = 0.000% HG LEU 80 - HN ALA 34 14.96 +/- 1.02 0.002% * 0.1786% (0.63 0.02 0.02) = 0.000% QB ALA 61 - HN ALA 34 15.96 +/- 0.34 0.001% * 0.2110% (0.74 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 34 13.90 +/- 1.60 0.005% * 0.0556% (0.20 0.02 0.02) = 0.000% QG LYS+ 66 - HN ALA 34 17.06 +/- 0.67 0.001% * 0.2152% (0.75 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ALA 34 14.61 +/- 0.37 0.003% * 0.0344% (0.12 0.02 0.02) = 0.000% HB2 LEU 80 - HN ALA 34 16.25 +/- 0.49 0.001% * 0.0620% (0.22 0.02 0.02) = 0.000% QG LYS+ 66 - HN LEU 80 21.98 +/- 0.68 0.000% * 0.2603% (0.91 0.02 0.02) = 0.000% QB ALA 110 - HN ALA 34 20.62 +/- 0.39 0.000% * 0.1704% (0.60 0.02 0.02) = 0.000% HB3 LEU 67 - HN LEU 80 22.86 +/- 0.75 0.000% * 0.2691% (0.94 0.02 0.02) = 0.000% HB3 LEU 115 - HN LEU 80 19.44 +/- 0.76 0.000% * 0.0920% (0.32 0.02 0.02) = 0.000% HG LEU 40 - HN LEU 80 20.77 +/- 1.35 0.000% * 0.0920% (0.32 0.02 0.02) = 0.000% HB3 LEU 115 - HN ALA 34 20.70 +/- 0.67 0.000% * 0.0761% (0.27 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 80 24.81 +/- 1.14 0.000% * 0.1959% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ALA 34 19.83 +/- 1.75 0.000% * 0.0391% (0.14 0.02 0.02) = 0.000% HG LEU 67 - HN LEU 80 23.23 +/- 1.23 0.000% * 0.0673% (0.24 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LEU 80 26.71 +/- 1.01 0.000% * 0.0472% (0.17 0.02 0.02) = 0.000% Distance limit 3.31 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 = 0.726, support = 0.78, residual support = 8.55: QG1 VAL 41 - HN ALA 34 4.75 +/- 0.34 57.570% * 48.2546% (0.78 0.75 9.37) = 81.270% kept HG LEU 31 - HN ALA 34 6.17 +/- 0.62 15.719% * 39.3635% (0.51 0.94 5.13) = 18.102% kept QG2 THR 46 - HN LEU 80 6.55 +/- 0.47 8.859% * 0.9461% (0.57 0.02 0.02) = 0.245% QD2 LEU 73 - HN ALA 34 6.52 +/- 0.62 9.799% * 0.6277% (0.38 0.02 0.02) = 0.180% QG1 VAL 43 - HN ALA 34 7.60 +/- 0.54 3.463% * 1.1905% (0.72 0.02 0.02) = 0.121% QD1 ILE 19 - HN ALA 34 8.12 +/- 0.62 2.451% * 0.3586% (0.22 0.02 0.02) = 0.026% QG1 VAL 43 - HN LEU 80 10.45 +/- 0.66 0.527% * 1.4399% (0.87 0.02 0.02) = 0.022% QD2 LEU 73 - HN LEU 80 10.64 +/- 0.67 0.479% * 0.7592% (0.46 0.02 0.02) = 0.011% QG2 VAL 18 - HN LEU 80 12.63 +/- 0.73 0.171% * 1.1326% (0.69 0.02 0.02) = 0.006% QG2 VAL 18 - HN ALA 34 12.25 +/- 0.40 0.191% * 0.9365% (0.57 0.02 0.02) = 0.005% HG LEU 31 - HN LEU 80 12.94 +/- 0.98 0.146% * 1.0090% (0.61 0.02 0.02) = 0.004% QD1 ILE 19 - HN LEU 80 11.88 +/- 0.66 0.238% * 0.4337% (0.26 0.02 0.02) = 0.003% QG1 VAL 41 - HN LEU 80 15.62 +/- 0.59 0.045% * 1.5563% (0.94 0.02 0.02) = 0.002% QD2 LEU 104 - HN ALA 34 11.83 +/- 0.49 0.237% * 0.2259% (0.14 0.02 0.02) = 0.002% QG2 THR 46 - HN ALA 34 16.07 +/- 0.45 0.037% * 0.7822% (0.47 0.02 0.02) = 0.001% QD1 ILE 56 - HN LEU 80 15.70 +/- 0.66 0.044% * 0.3889% (0.24 0.02 0.02) = 0.001% QD1 ILE 56 - HN ALA 34 19.01 +/- 0.40 0.013% * 0.3216% (0.20 0.02 0.02) = 0.000% QD2 LEU 104 - HN LEU 80 20.39 +/- 0.60 0.009% * 0.2732% (0.17 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.23 A, kept. Peak 1315 (0.59, 8.09, 121.65 ppm): 14 chemical-shift based assignments, quality = 0.848, support = 6.94, residual support = 80.5: QD2 LEU 80 - HN LEU 80 3.69 +/- 0.62 82.540% * 97.3300% (0.85 6.94 80.49) = 99.962% kept QD1 LEU 73 - HN ALA 34 5.61 +/- 0.51 9.127% * 0.2534% (0.77 0.02 0.02) = 0.029% QG1 VAL 83 - HN LEU 80 5.73 +/- 0.64 7.475% * 0.0780% (0.24 0.02 0.02) = 0.007% QD1 LEU 73 - HN LEU 80 9.53 +/- 0.50 0.373% * 0.3065% (0.93 0.02 0.02) = 0.001% QD1 LEU 104 - HN ALA 34 11.42 +/- 0.64 0.131% * 0.1776% (0.54 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 34 12.18 +/- 0.52 0.083% * 0.2319% (0.70 0.02 0.02) = 0.000% QD1 LEU 63 - HN ALA 34 12.80 +/- 0.59 0.059% * 0.2534% (0.77 0.02 0.02) = 0.000% QG1 VAL 83 - HN ALA 34 11.60 +/- 0.40 0.109% * 0.0645% (0.20 0.02 0.02) = 0.000% QD2 LEU 63 - HN ALA 34 13.18 +/- 0.94 0.054% * 0.1159% (0.35 0.02 0.02) = 0.000% QD1 LEU 63 - HN LEU 80 15.43 +/- 0.66 0.019% * 0.3065% (0.93 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 80 17.75 +/- 0.54 0.008% * 0.2887% (0.87 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 34 17.80 +/- 0.58 0.008% * 0.2387% (0.72 0.02 0.02) = 0.000% QD2 LEU 63 - HN LEU 80 17.58 +/- 0.63 0.009% * 0.1402% (0.42 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 80 20.61 +/- 0.84 0.003% * 0.2148% (0.65 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.08 A, kept. Peak 1316 (0.46, 8.09, 121.65 ppm): 4 chemical-shift based assignments, quality = 0.46, support = 0.266, residual support = 0.531: QG1 VAL 75 - HN LEU 80 3.99 +/- 1.00 99.504% * 86.9945% (0.46 0.27 0.53) = 99.970% kept QG1 VAL 75 - HN ALA 34 12.46 +/- 0.70 0.421% * 5.4167% (0.38 0.02 0.02) = 0.026% QD1 LEU 115 - HN LEU 80 17.28 +/- 1.26 0.052% * 4.1541% (0.29 0.02 0.02) = 0.002% QD1 LEU 115 - HN ALA 34 19.12 +/- 0.65 0.023% * 3.4347% (0.24 0.02 0.02) = 0.001% Distance limit 4.24 A violated in 4 structures by 0.33 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 = 0.62, support = 3.54, residual support = 25.5: O HA ALA 34 - HN ALA 34 2.77 +/- 0.02 96.346% * 58.7626% (0.63 3.52 25.37) = 98.219% kept HA LYS+ 81 - HN LEU 80 5.00 +/- 0.14 2.831% * 36.2024% (0.29 4.65 31.16) = 1.778% kept HA ASN 28 - HN ALA 34 7.65 +/- 0.29 0.225% * 0.3947% (0.74 0.02 0.02) = 0.002% HA GLU- 36 - HN ALA 34 6.84 +/- 0.03 0.423% * 0.0929% (0.17 0.02 0.02) = 0.001% HA1 GLY 101 - HN ALA 34 9.48 +/- 1.77 0.096% * 0.2531% (0.47 0.02 0.02) = 0.000% HA ASN 28 - HN LEU 80 12.53 +/- 0.54 0.012% * 0.4774% (0.89 0.02 0.83) = 0.000% HA THR 26 - HN ALA 34 10.18 +/- 0.36 0.040% * 0.0731% (0.14 0.02 0.02) = 0.000% HA THR 26 - HN LEU 80 11.48 +/- 0.63 0.020% * 0.0884% (0.17 0.02 0.02) = 0.000% HA ARG+ 54 - HN LEU 80 16.97 +/- 1.00 0.002% * 0.4216% (0.79 0.02 0.02) = 0.000% HA LEU 115 - HN LEU 80 20.58 +/- 0.73 0.001% * 0.4659% (0.87 0.02 0.02) = 0.000% HA ALA 124 - HN ALA 34 19.53 +/- 1.48 0.001% * 0.3030% (0.57 0.02 0.02) = 0.000% HA ALA 34 - HN LEU 80 20.15 +/- 0.49 0.001% * 0.4041% (0.76 0.02 0.02) = 0.000% HA LEU 115 - HN ALA 34 20.41 +/- 0.62 0.001% * 0.3852% (0.72 0.02 0.02) = 0.000% HA1 GLY 101 - HN LEU 80 20.94 +/- 2.40 0.001% * 0.3061% (0.57 0.02 0.02) = 0.000% HA LYS+ 81 - HN ALA 34 20.73 +/- 0.47 0.001% * 0.1288% (0.24 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 34 25.50 +/- 0.81 0.000% * 0.3485% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HN LEU 80 24.47 +/- 0.72 0.000% * 0.2263% (0.42 0.02 0.02) = 0.000% HA GLU- 114 - HN ALA 34 24.04 +/- 0.75 0.000% * 0.1871% (0.35 0.02 0.02) = 0.000% HA GLU- 36 - HN LEU 80 23.98 +/- 0.44 0.000% * 0.1124% (0.21 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 80 30.65 +/- 1.28 0.000% * 0.3665% (0.69 0.02 0.02) = 0.000% Distance limit 3.56 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 = 0.59, support = 1.72, residual support = 4.96: HA LEU 31 - HN ALA 34 3.21 +/- 0.25 83.795% * 83.3190% (0.60 1.77 5.13) = 96.621% kept HA THR 77 - HN LEU 80 4.46 +/- 0.53 16.196% * 15.0766% (0.36 0.54 0.02) = 3.379% kept HA LEU 31 - HN LEU 80 15.36 +/- 0.48 0.008% * 1.1411% (0.72 0.02 0.02) = 0.000% HA THR 77 - HN ALA 34 19.54 +/- 0.50 0.002% * 0.4633% (0.29 0.02 0.02) = 0.000% Distance limit 3.54 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 = 0.609, support = 3.5, residual support = 17.9: HB2 ASP- 76 - HN LEU 80 3.86 +/- 0.39 72.529% * 19.7883% (0.57 2.48 3.11) = 56.263% kept QE LYS+ 33 - HN ALA 34 4.90 +/- 0.53 21.353% * 43.4355% (0.60 5.23 43.98) = 36.359% kept HB2 ASP- 78 - HN LEU 80 6.21 +/- 0.66 5.326% * 35.3192% (0.93 2.74 2.09) = 7.374% kept HB2 ASN 28 - HN ALA 34 9.53 +/- 0.31 0.349% * 0.1406% (0.51 0.02 0.02) = 0.002% HB2 ASP- 86 - HN LEU 80 10.29 +/- 0.44 0.235% * 0.0731% (0.26 0.02 0.02) = 0.001% HB2 ASN 69 - HN ALA 34 11.68 +/- 0.85 0.107% * 0.1058% (0.38 0.02 0.02) = 0.000% HB2 ASN 28 - HN LEU 80 12.95 +/- 0.54 0.056% * 0.1700% (0.61 0.02 0.83) = 0.000% QE LYS+ 33 - HN LEU 80 17.25 +/- 1.70 0.011% * 0.2008% (0.72 0.02 0.02) = 0.000% QE LYS+ 65 - HN ALA 34 17.93 +/- 1.18 0.008% * 0.1058% (0.38 0.02 0.02) = 0.000% HB2 ASP- 76 - HN ALA 34 18.74 +/- 0.62 0.006% * 0.1318% (0.47 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ALA 34 16.57 +/- 0.43 0.013% * 0.0604% (0.22 0.02 0.02) = 0.000% QE LYS+ 65 - HN LEU 80 20.11 +/- 1.53 0.004% * 0.1279% (0.46 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ALA 34 23.16 +/- 0.61 0.002% * 0.2130% (0.77 0.02 0.02) = 0.000% HB2 ASN 69 - HN LEU 80 25.87 +/- 0.48 0.001% * 0.1279% (0.46 0.02 0.02) = 0.000% Distance limit 4.13 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 = 5.33, residual support = 48.4: HB2 GLU- 79 - HN LEU 80 2.84 +/- 0.64 99.058% * 95.2584% (0.46 5.33 48.40) = 99.998% kept HG3 GLU- 36 - HN ALA 34 6.86 +/- 0.27 0.885% * 0.2070% (0.27 0.02 0.02) = 0.002% HG3 GLU- 25 - HN LEU 80 12.89 +/- 0.74 0.018% * 0.7194% (0.93 0.02 0.02) = 0.000% HG3 GLU- 25 - HN ALA 34 14.79 +/- 0.37 0.009% * 0.5948% (0.77 0.02 0.02) = 0.000% HG2 MET 92 - HN LEU 80 14.17 +/- 1.47 0.017% * 0.2503% (0.32 0.02 0.02) = 0.000% HG2 PRO 52 - HN LEU 80 16.21 +/- 1.37 0.006% * 0.6366% (0.82 0.02 0.02) = 0.000% QG GLU- 114 - HN LEU 80 20.08 +/- 1.04 0.002% * 0.3017% (0.39 0.02 0.02) = 0.000% HB2 GLU- 79 - HN ALA 34 19.38 +/- 0.73 0.002% * 0.2954% (0.38 0.02 0.02) = 0.000% HB2 PRO 58 - HN LEU 80 21.15 +/- 0.77 0.001% * 0.2754% (0.36 0.02 0.02) = 0.000% QG GLU- 114 - HN ALA 34 21.57 +/- 0.83 0.001% * 0.2495% (0.32 0.02 0.02) = 0.000% HG2 PRO 52 - HN ALA 34 26.44 +/- 1.25 0.000% * 0.5264% (0.68 0.02 0.02) = 0.000% HB2 PRO 58 - HN ALA 34 22.67 +/- 0.52 0.001% * 0.2277% (0.29 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 80 23.57 +/- 0.75 0.001% * 0.2503% (0.32 0.02 0.02) = 0.000% HG2 MET 92 - HN ALA 34 25.49 +/- 1.14 0.000% * 0.2070% (0.27 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.05 A, kept. Peak 1321 (4.01, 8.09, 121.65 ppm): 22 chemical-shift based assignments, quality = 0.757, support = 6.76, residual support = 42.0: O HA LYS+ 33 - HN ALA 34 3.62 +/- 0.01 77.242% * 80.4143% (0.78 6.84 43.98) = 95.512% kept HA GLN 32 - HN ALA 34 4.63 +/- 0.12 17.932% * 16.2351% (0.22 4.97 0.51) = 4.477% kept HB2 SER 82 - HN LEU 80 7.76 +/- 0.52 0.907% * 0.2549% (0.85 0.02 0.56) = 0.004% HA GLU- 29 - HN ALA 34 7.55 +/- 0.27 0.969% * 0.2268% (0.75 0.02 0.02) = 0.003% HB2 SER 37 - HN ALA 34 6.67 +/- 0.35 2.103% * 0.0523% (0.17 0.02 0.02) = 0.002% HA VAL 70 - HN ALA 34 8.52 +/- 0.47 0.494% * 0.2038% (0.68 0.02 0.02) = 0.002% HA SER 48 - HN LEU 80 10.27 +/- 0.79 0.170% * 0.1495% (0.50 0.02 0.02) = 0.000% HA VAL 18 - HN ALA 34 11.82 +/- 0.42 0.066% * 0.2223% (0.74 0.02 0.02) = 0.000% HA ALA 88 - HN LEU 80 12.17 +/- 0.50 0.056% * 0.0877% (0.29 0.02 0.02) = 0.000% HA GLU- 29 - HN LEU 80 15.02 +/- 0.58 0.016% * 0.2743% (0.91 0.02 0.02) = 0.000% HA VAL 18 - HN LEU 80 15.53 +/- 0.44 0.013% * 0.2688% (0.89 0.02 0.02) = 0.000% HB2 SER 82 - HN ALA 34 18.30 +/- 0.94 0.005% * 0.2107% (0.70 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 80 20.07 +/- 0.48 0.003% * 0.2842% (0.95 0.02 0.02) = 0.000% HD2 PRO 52 - HN LEU 80 15.60 +/- 1.16 0.013% * 0.0438% (0.15 0.02 0.02) = 0.000% HA VAL 70 - HN LEU 80 21.26 +/- 0.42 0.002% * 0.2465% (0.82 0.02 0.02) = 0.000% HA GLN 32 - HN LEU 80 18.37 +/- 0.50 0.005% * 0.0790% (0.26 0.02 0.02) = 0.000% HA GLN 116 - HN ALA 34 22.29 +/- 0.60 0.001% * 0.2038% (0.68 0.02 0.02) = 0.000% HA GLN 116 - HN LEU 80 23.91 +/- 0.84 0.001% * 0.2465% (0.82 0.02 0.02) = 0.000% HA ALA 88 - HN ALA 34 22.57 +/- 0.50 0.001% * 0.0725% (0.24 0.02 0.02) = 0.000% HA SER 48 - HN ALA 34 25.19 +/- 0.69 0.001% * 0.1236% (0.41 0.02 0.02) = 0.000% HB2 SER 37 - HN LEU 80 24.15 +/- 0.56 0.001% * 0.0633% (0.21 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 34 26.88 +/- 1.15 0.000% * 0.0363% (0.12 0.02 0.02) = 0.000% Distance limit 4.17 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 = 0.342, support = 0.0197, residual support = 0.0676: HN GLN 30 - HN ALA 34 6.49 +/- 0.21 74.958% * 3.3143% (0.17 1.00 0.02 0.11) = 52.547% kept HN GLU- 29 - HN ALA 34 8.60 +/- 0.16 13.831% * 11.4785% (0.61 1.00 0.02 0.02) = 33.579% kept HN ASP- 86 - HN LEU 80 9.64 +/- 0.35 7.221% * 3.7738% (0.20 1.00 0.02 0.02) = 5.764% kept HN GLU- 29 - HN LEU 80 12.36 +/- 0.58 1.629% * 10.2810% (0.54 1.00 0.02 0.02) = 3.542% kept HN VAL 18 - HN ALA 34 14.38 +/- 0.45 0.652% * 13.7422% (0.72 1.00 0.02 0.02) = 1.895% kept T HN ASP- 86 - HN ALA 34 18.71 +/- 0.41 0.133% * 42.1332% (0.22 10.00 0.02 0.02) = 1.186% kept HN GLN 30 - HN LEU 80 12.76 +/- 0.43 1.323% * 2.9685% (0.16 1.00 0.02 0.02) = 0.831% HN VAL 18 - HN LEU 80 16.87 +/- 0.49 0.252% * 12.3085% (0.65 1.00 0.02 0.02) = 0.655% Distance limit 3.63 A violated in 20 structures by 2.57 A, eliminated. Peak unassigned. Peak 1323 (8.28, 8.09, 121.65 ppm): 8 chemical-shift based assignments, quality = 0.255, support = 0.02, residual support = 0.0636: HN GLN 30 - HN ALA 34 6.49 +/- 0.21 74.958% * 2.6057% (0.11 1.00 0.02 0.11) = 47.845% kept HN GLU- 29 - HN ALA 34 8.60 +/- 0.16 13.831% * 10.1298% (0.41 1.00 0.02 0.02) = 34.319% kept HN ASP- 86 - HN LEU 80 9.64 +/- 0.35 7.221% * 4.0782% (0.17 1.00 0.02 0.02) = 7.214% kept HN GLU- 29 - HN LEU 80 12.36 +/- 0.58 1.629% * 12.2517% (0.50 1.00 0.02 0.02) = 4.888% kept HN VAL 18 - HN ALA 34 14.38 +/- 0.45 0.652% * 15.4172% (0.63 1.00 0.02 0.02) = 2.463% kept HN VAL 18 - HN LEU 80 16.87 +/- 0.49 0.252% * 18.6466% (0.76 1.00 0.02 0.02) = 1.150% kept T HN ASP- 86 - HN ALA 34 18.71 +/- 0.41 0.133% * 33.7193% (0.14 10.00 0.02 0.02) = 1.100% kept HN GLN 30 - HN LEU 80 12.76 +/- 0.43 1.323% * 3.1515% (0.13 1.00 0.02 0.02) = 1.022% kept Distance limit 3.59 A violated in 20 structures by 2.59 A, eliminated. Peak unassigned. Peak 1325 (8.38, 8.09, 121.65 ppm): 8 chemical-shift based assignments, quality = 0.537, support = 3.87, residual support = 18.1: T HN ASN 35 - HN ALA 34 2.68 +/- 0.05 99.988% * 98.3004% (0.54 10.00 3.87 18.11) = 100.000% kept T HN ASN 35 - HN LEU 80 19.63 +/- 0.41 0.001% * 1.1889% (0.65 10.00 0.02 0.02) = 0.000% HN ALA 12 - HN ALA 34 18.34 +/- 3.69 0.003% * 0.1428% (0.78 1.00 0.02 0.02) = 0.000% HN PHE 97 - HN ALA 34 13.68 +/- 0.52 0.006% * 0.0442% (0.24 1.00 0.02 0.02) = 0.000% HN PHE 97 - HN LEU 80 17.65 +/- 0.68 0.001% * 0.0534% (0.29 1.00 0.02 0.02) = 0.000% HN ALA 12 - HN LEU 80 25.89 +/- 4.08 0.000% * 0.1727% (0.94 1.00 0.02 0.02) = 0.000% HN LEU 115 - HN LEU 80 21.92 +/- 0.75 0.000% * 0.0534% (0.29 1.00 0.02 0.02) = 0.000% HN LEU 115 - HN ALA 34 23.09 +/- 0.66 0.000% * 0.0442% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 3.40 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 = 5.09, residual support = 31.2: HN LYS+ 81 - HN LEU 80 3.68 +/- 0.14 98.464% * 98.6343% (0.94 5.09 31.16) = 99.999% kept HE3 TRP 27 - HN LEU 80 8.84 +/- 1.25 0.862% * 0.0604% (0.15 0.02 6.38) = 0.001% HE3 TRP 27 - HN ALA 34 9.38 +/- 1.40 0.531% * 0.0499% (0.12 0.02 0.02) = 0.000% QD PHE 60 - HN LEU 80 12.53 +/- 0.47 0.067% * 0.3509% (0.85 0.02 0.02) = 0.000% QD PHE 60 - HN ALA 34 12.78 +/- 0.39 0.059% * 0.2901% (0.70 0.02 0.02) = 0.000% HN LYS+ 66 - HN ALA 34 16.48 +/- 0.32 0.013% * 0.1330% (0.32 0.02 0.02) = 0.000% HN LYS+ 81 - HN ALA 34 20.17 +/- 0.58 0.004% * 0.3206% (0.78 0.02 0.02) = 0.000% HN LYS+ 66 - HN LEU 80 22.45 +/- 0.47 0.002% * 0.1608% (0.39 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.01 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 : 694 with multiple volume contributions : 278 eliminated by violation filter : 52 Peaks: selected : 1103 without assignment : 63 with assignment : 1040 with unique assignment : 786 with multiple assignment : 254 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 : 911 Atoms with eliminated volume contribution > 2.5: HN ALA 34 2.6 HN ASP- 62 2.8 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 = 0.588, support = 3.29, residual support = 46.5: O T HB2 GLU- 14 - HA GLU- 14 2.78 +/- 0.19 84.019% * 27.7351% (0.39 10.00 2.96 47.49) = 67.672% kept * O T HG2 MET 11 - HA MET 11 3.87 +/- 0.48 15.714% * 70.8328% (1.00 10.00 4.00 44.34) = 32.325% kept T HB2 GLU- 14 - HA MET 11 9.99 +/- 1.68 0.117% * 0.7068% (1.00 10.00 0.02 0.02) = 0.002% T HG2 MET 11 - HA GLU- 14 9.44 +/- 1.47 0.122% * 0.2780% (0.39 10.00 0.02 0.02) = 0.001% HB2 PRO 68 - HA GLU- 14 13.26 +/- 3.63 0.024% * 0.0077% (0.11 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA MET 11 19.41 +/- 4.52 0.003% * 0.0197% (0.28 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA GLU- 14 22.51 +/- 1.00 0.000% * 0.0272% (0.38 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA GLU- 14 26.08 +/- 1.66 0.000% * 0.0487% (0.07 10.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA MET 11 32.91 +/- 3.83 0.000% * 0.1241% (0.18 10.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA MET 11 29.58 +/- 3.18 0.000% * 0.0694% (0.98 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA GLU- 14 23.86 +/- 1.62 0.000% * 0.0114% (0.16 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA MET 11 30.80 +/- 3.76 0.000% * 0.0291% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA GLU- 14 29.63 +/- 2.19 0.000% * 0.0272% (0.38 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA MET 11 36.46 +/- 3.98 0.000% * 0.0694% (0.98 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA GLU- 14 28.46 +/- 1.53 0.000% * 0.0038% (0.05 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA MET 11 35.18 +/- 3.06 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 = 0.703, support = 3.51, residual support = 45.8: * O T HG3 MET 11 - HA MET 11 3.44 +/- 0.54 29.233% * 72.0852% (1.00 10.00 4.00 44.34) = 52.753% kept O T HB3 GLU- 14 - HA GLU- 14 2.88 +/- 0.16 70.523% * 26.7596% (0.37 10.00 2.96 47.49) = 47.244% kept T HB3 GLU- 14 - HA MET 11 9.96 +/- 1.98 0.142% * 0.6819% (0.95 10.00 0.02 0.02) = 0.002% T HG3 MET 11 - HA GLU- 14 9.56 +/- 1.16 0.084% * 0.2829% (0.39 10.00 0.02 0.02) = 0.001% HB3 GLN 30 - HA MET 11 19.43 +/- 4.05 0.006% * 0.0126% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLU- 14 13.75 +/- 1.77 0.009% * 0.0050% (0.07 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HA GLU- 14 17.66 +/- 1.83 0.002% * 0.0087% (0.12 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HA MET 11 23.58 +/- 3.09 0.000% * 0.0222% (0.31 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA GLU- 14 22.59 +/- 1.50 0.000% * 0.0194% (0.27 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLU- 14 20.70 +/- 1.01 0.001% * 0.0127% (0.18 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA MET 11 29.11 +/- 3.38 0.000% * 0.0495% (0.69 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA MET 11 27.78 +/- 3.12 0.000% * 0.0323% (0.45 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA MET 11 35.53 +/- 3.53 0.000% * 0.0200% (0.28 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 14 28.78 +/- 1.46 0.000% * 0.0079% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 4.46 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 = 0.621, support = 3.53, residual support = 45.3: * O T HA MET 11 - HG2 MET 11 3.87 +/- 0.48 14.995% * 80.1758% (1.00 10.00 4.00 44.34) = 54.626% kept O T HA GLU- 14 - HB2 GLU- 14 2.78 +/- 0.19 78.423% * 12.3433% (0.15 10.00 2.96 47.49) = 43.983% kept HA ALA 12 - HG2 MET 11 4.72 +/- 0.75 5.075% * 6.0199% (0.53 1.00 2.85 12.14) = 1.388% kept T HA GLU- 14 - HG2 MET 11 9.44 +/- 1.47 0.110% * 0.3296% (0.41 10.00 0.02 0.02) = 0.002% T HA MET 11 - HB2 GLU- 14 9.99 +/- 1.68 0.107% * 0.3002% (0.37 10.00 0.02 0.02) = 0.001% HA ALA 12 - HB2 GLU- 14 7.24 +/- 1.17 0.447% * 0.0158% (0.20 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 ARG+ 54 6.41 +/- 0.57 0.646% * 0.0029% (0.04 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB2 ARG+ 54 8.05 +/- 0.87 0.182% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 GLU- 14 16.18 +/- 2.12 0.004% * 0.0146% (0.18 1.00 0.02 0.02) = 0.000% HA THR 39 - HG2 MET 11 20.98 +/- 3.50 0.001% * 0.0390% (0.49 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 ARG+ 54 14.82 +/- 0.54 0.004% * 0.0077% (0.10 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLU- 14 19.42 +/- 1.67 0.001% * 0.0300% (0.37 1.00 0.02 0.02) = 0.000% HB THR 77 - HB2 ARG+ 54 16.08 +/- 0.86 0.002% * 0.0076% (0.09 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HG2 MET 11 26.39 +/- 2.74 0.000% * 0.0800% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HG2 MET 11 28.43 +/- 3.93 0.000% * 0.0454% (0.57 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB2 GLU- 14 22.47 +/- 1.92 0.000% * 0.0170% (0.21 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLU- 14 24.33 +/- 1.64 0.000% * 0.0277% (0.35 1.00 0.02 0.02) = 0.000% HB THR 77 - HB2 GLU- 14 25.53 +/- 1.96 0.000% * 0.0294% (0.37 1.00 0.02 0.02) = 0.000% HA ILE 103 - HG2 MET 11 30.30 +/- 2.94 0.000% * 0.0740% (0.92 1.00 0.02 0.02) = 0.000% T HA GLU- 14 - HB2 ARG+ 54 26.08 +/- 1.66 0.000% * 0.0319% (0.04 10.00 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLU- 14 19.79 +/- 1.90 0.001% * 0.0046% (0.06 1.00 0.02 0.02) = 0.000% HB THR 77 - HG2 MET 11 32.10 +/- 3.34 0.000% * 0.0786% (0.98 1.00 0.02 0.02) = 0.000% T HA MET 11 - HB2 ARG+ 54 32.91 +/- 3.83 0.000% * 0.0775% (0.10 10.00 0.02 0.02) = 0.000% HA GLU- 79 - HB2 ARG+ 54 19.78 +/- 1.30 0.001% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HA SER 85 - HG2 MET 11 35.66 +/- 3.53 0.000% * 0.0786% (0.98 1.00 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 14 29.44 +/- 1.75 0.000% * 0.0294% (0.37 1.00 0.02 0.02) = 0.000% HA ALA 57 - HG2 MET 11 26.55 +/- 3.19 0.000% * 0.0124% (0.15 1.00 0.02 0.02) = 0.000% HA SER 85 - HB2 ARG+ 54 23.63 +/- 0.96 0.000% * 0.0076% (0.09 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HG2 MET 11 34.20 +/- 3.64 0.000% * 0.0390% (0.49 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 GLU- 14 28.18 +/- 1.71 0.000% * 0.0146% (0.18 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 ARG+ 54 25.52 +/- 0.43 0.000% * 0.0072% (0.09 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLU- 14 30.05 +/- 2.62 0.000% * 0.0113% (0.14 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HG2 MET 11 36.53 +/- 3.67 0.000% * 0.0301% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 ARG+ 54 26.27 +/- 0.75 0.000% * 0.0038% (0.05 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 ARG+ 54 28.77 +/- 0.77 0.000% * 0.0038% (0.05 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 ARG+ 54 30.74 +/- 3.14 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 = 0.879, support = 3.26, residual support = 44.4: * O T QB MET 11 - HG2 MET 11 2.25 +/- 0.13 54.670% * 66.1248% (1.00 10.00 3.31 44.34) = 84.891% kept O T QG GLU- 14 - HB2 GLU- 14 2.35 +/- 0.12 42.944% * 14.0193% (0.21 10.00 3.20 47.49) = 14.138% kept T QG GLU- 15 - HB2 GLU- 14 5.17 +/- 1.15 2.299% * 17.9811% (0.27 10.00 2.17 1.33) = 0.971% T QG GLU- 14 - HG2 MET 11 9.26 +/- 1.76 0.036% * 0.3744% (0.57 10.00 0.02 0.02) = 0.000% T QB MET 11 - HB2 GLU- 14 9.05 +/- 1.38 0.025% * 0.2476% (0.37 10.00 0.02 0.02) = 0.000% T QG GLU- 15 - HG2 MET 11 10.61 +/- 1.93 0.010% * 0.4802% (0.73 10.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HB2 GLU- 14 14.94 +/- 3.12 0.005% * 0.0929% (0.14 10.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG2 MET 11 18.21 +/- 4.46 0.001% * 0.2482% (0.38 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 GLU- 14 12.25 +/- 1.80 0.004% * 0.0121% (0.18 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG2 MET 11 19.38 +/- 2.40 0.000% * 0.0322% (0.49 1.00 0.02 0.02) = 0.000% T HG12 ILE 119 - HB2 ARG+ 54 15.33 +/- 0.86 0.001% * 0.0099% (0.01 10.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 GLU- 14 17.06 +/- 1.65 0.000% * 0.0150% (0.23 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HB2 ARG+ 54 13.34 +/- 1.39 0.002% * 0.0024% (0.04 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 ARG+ 54 14.25 +/- 0.79 0.001% * 0.0039% (0.06 1.00 0.02 0.02) = 0.000% T QG GLU- 15 - HB2 ARG+ 54 23.34 +/- 1.36 0.000% * 0.0464% (0.07 10.00 0.02 0.02) = 0.000% QG GLU- 114 - HB2 ARG+ 54 14.04 +/- 0.82 0.001% * 0.0020% (0.03 1.00 0.02 0.02) = 0.000% T QG GLU- 14 - HB2 ARG+ 54 23.10 +/- 1.70 0.000% * 0.0362% (0.05 10.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG2 MET 11 24.17 +/- 2.54 0.000% * 0.0401% (0.61 1.00 0.02 0.02) = 0.000% T QB MET 11 - HB2 ARG+ 54 29.55 +/- 3.13 0.000% * 0.0639% (0.10 10.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 MET 11 26.52 +/- 3.78 0.000% * 0.0165% (0.25 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HB2 GLU- 14 20.33 +/- 2.04 0.000% * 0.0062% (0.09 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 ARG+ 54 18.11 +/- 1.60 0.000% * 0.0031% (0.05 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 ARG+ 54 17.44 +/- 1.24 0.000% * 0.0026% (0.04 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HB2 ARG+ 54 18.16 +/- 1.32 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% QG GLN 90 - HG2 MET 11 32.52 +/- 3.69 0.000% * 0.0272% (0.41 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 GLU- 14 26.78 +/- 2.36 0.000% * 0.0102% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 GLU- 14 22.97 +/- 1.18 0.000% * 0.0038% (0.06 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HG2 MET 11 29.21 +/- 3.44 0.000% * 0.0102% (0.15 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HB2 GLU- 14 26.54 +/- 1.58 0.000% * 0.0076% (0.12 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG2 MET 11 32.30 +/- 3.16 0.000% * 0.0204% (0.31 1.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HB2 ARG+ 54 34.06 +/- 1.08 0.000% * 0.0240% (0.04 10.00 0.02 0.02) = 0.000% HG2 MET 92 - HB2 GLU- 14 29.84 +/- 1.93 0.000% * 0.0093% (0.14 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG2 MET 11 36.74 +/- 3.10 0.000% * 0.0248% (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 = 45.2: * O T HG3 MET 11 - HG2 MET 11 1.75 +/- 0.00 49.995% * 72.5786% (1.00 10.00 4.00 44.34) = 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 47.49) = 26.158% kept T HB3 GLU- 14 - HG2 MET 11 9.81 +/- 1.75 0.003% * 0.6866% (0.95 10.00 0.02 0.02) = 0.000% T HG3 MET 11 - HB2 GLU- 14 10.11 +/- 1.31 0.002% * 0.2718% (0.37 10.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 ARG+ 54 9.38 +/- 1.48 0.003% * 0.0031% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 GLU- 14 12.70 +/- 1.72 0.001% * 0.0048% (0.07 1.00 0.02 0.02) = 0.000% T HB3 PRO 58 - HB2 GLU- 14 21.42 +/- 1.73 0.000% * 0.1219% (0.17 10.00 0.02 0.02) = 0.000% T HB3 PRO 58 - HG2 MET 11 27.57 +/- 3.82 0.000% * 0.3254% (0.45 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 MET 11 19.17 +/- 3.16 0.000% * 0.0127% (0.18 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 ARG+ 54 13.17 +/- 1.41 0.000% * 0.0020% (0.03 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HB2 GLU- 14 17.52 +/- 1.71 0.000% * 0.0084% (0.12 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HG2 MET 11 23.00 +/- 3.30 0.000% * 0.0224% (0.31 1.00 0.02 0.02) = 0.000% T HB3 GLU- 14 - HB2 ARG+ 54 26.46 +/- 2.24 0.000% * 0.0664% (0.09 10.00 0.02 0.02) = 0.000% HB3 MET 96 - HB2 GLU- 14 22.09 +/- 1.62 0.000% * 0.0187% (0.26 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HG2 MET 11 28.81 +/- 2.73 0.000% * 0.0499% (0.69 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HB2 ARG+ 54 19.29 +/- 0.43 0.000% * 0.0048% (0.07 1.00 0.02 0.02) = 0.000% T HG3 MET 11 - HB2 ARG+ 54 32.85 +/- 3.95 0.000% * 0.0702% (0.10 10.00 0.02 0.02) = 0.000% T HB3 GLN 30 - HB2 ARG+ 54 24.25 +/- 0.94 0.000% * 0.0123% (0.02 10.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 GLU- 14 28.51 +/- 1.96 0.000% * 0.0076% (0.10 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 MET 11 35.42 +/- 3.02 0.000% * 0.0202% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HB2 ARG+ 54 25.28 +/- 0.86 0.000% * 0.0022% (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 11 (4.29, 1.92, 30.22 ppm): 24 chemical-shift based assignments, quality = 0.778, support = 3.72, residual support = 44.6: * O T HA MET 11 - HG3 MET 11 3.44 +/- 0.54 27.310% * 80.7704% (1.00 10.00 4.00 44.34) = 73.274% kept O T HA GLU- 14 - HB3 GLU- 14 2.88 +/- 0.16 64.145% * 11.7890% (0.15 10.00 2.96 47.49) = 25.120% kept HA ALA 12 - HG3 MET 11 4.49 +/- 0.76 7.846% * 6.1554% (0.53 1.00 2.90 12.14) = 1.604% kept T HA MET 11 - HB3 GLU- 14 9.96 +/- 1.98 0.128% * 0.2868% (0.36 10.00 0.02 0.02) = 0.001% T HA GLU- 14 - HG3 MET 11 9.56 +/- 1.16 0.076% * 0.3321% (0.41 10.00 0.02 0.02) = 0.001% HA ALA 12 - HB3 GLU- 14 7.29 +/- 1.40 0.488% * 0.0151% (0.19 1.00 0.02 0.02) = 0.000% HA THR 39 - HB3 GLU- 14 16.17 +/- 2.55 0.005% * 0.0140% (0.17 1.00 0.02 0.02) = 0.000% HA THR 39 - HG3 MET 11 21.53 +/- 3.45 0.001% * 0.0393% (0.49 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB3 GLU- 14 19.39 +/- 1.87 0.001% * 0.0286% (0.35 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HG3 MET 11 26.58 +/- 3.01 0.000% * 0.0806% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HG3 MET 11 28.37 +/- 4.32 0.000% * 0.0457% (0.57 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 GLU- 14 24.30 +/- 2.11 0.000% * 0.0265% (0.33 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB3 GLU- 14 22.54 +/- 1.98 0.000% * 0.0162% (0.20 1.00 0.02 0.02) = 0.000% HB THR 77 - HB3 GLU- 14 25.54 +/- 2.12 0.000% * 0.0281% (0.35 1.00 0.02 0.02) = 0.000% HA ILE 103 - HG3 MET 11 30.72 +/- 3.05 0.000% * 0.0746% (0.92 1.00 0.02 0.02) = 0.000% HB THR 77 - HG3 MET 11 32.14 +/- 3.72 0.000% * 0.0792% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB3 GLU- 14 19.73 +/- 1.87 0.001% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HA ALA 57 - HG3 MET 11 26.62 +/- 3.42 0.000% * 0.0125% (0.15 1.00 0.02 0.02) = 0.000% HA SER 85 - HG3 MET 11 35.80 +/- 3.91 0.000% * 0.0792% (0.98 1.00 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 14 29.48 +/- 2.09 0.000% * 0.0281% (0.35 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HG3 MET 11 34.40 +/- 3.95 0.000% * 0.0393% (0.49 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB3 GLU- 14 28.24 +/- 2.16 0.000% * 0.0140% (0.17 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HG3 MET 11 36.49 +/- 3.99 0.000% * 0.0303% (0.38 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 GLU- 14 30.00 +/- 2.50 0.000% * 0.0108% (0.13 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 = 0.838, support = 3.29, residual support = 45.0: * O T QB MET 11 - HG3 MET 11 2.51 +/- 0.12 43.688% * 81.3901% (1.00 10.00 3.31 44.34) = 79.709% kept O T QG GLU- 14 - HB3 GLU- 14 2.41 +/- 0.12 55.316% * 16.3595% (0.20 10.00 3.20 47.49) = 20.286% kept T QG GLU- 15 - HB3 GLU- 14 5.13 +/- 0.73 0.866% * 0.2098% (0.26 10.00 0.02 1.33) = 0.004% T QB MET 11 - HB3 GLU- 14 8.97 +/- 1.70 0.072% * 0.2890% (0.36 10.00 0.02 0.02) = 0.000% T QG GLU- 14 - HG3 MET 11 9.35 +/- 1.59 0.034% * 0.4608% (0.57 10.00 0.02 0.02) = 0.000% T QG GLU- 15 - HG3 MET 11 11.01 +/- 1.60 0.009% * 0.5910% (0.73 10.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HB3 GLU- 14 15.06 +/- 3.36 0.005% * 0.1084% (0.13 10.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG3 MET 11 18.77 +/- 4.43 0.001% * 0.3055% (0.38 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 GLU- 14 12.20 +/- 1.69 0.006% * 0.0141% (0.17 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG3 MET 11 19.65 +/- 2.41 0.000% * 0.0396% (0.49 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB3 GLU- 14 17.03 +/- 1.75 0.001% * 0.0175% (0.22 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG3 MET 11 24.35 +/- 2.83 0.000% * 0.0494% (0.61 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG3 MET 11 26.47 +/- 4.17 0.000% * 0.0203% (0.25 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HB3 GLU- 14 20.39 +/- 2.12 0.000% * 0.0072% (0.09 1.00 0.02 0.02) = 0.000% QG GLN 90 - HG3 MET 11 32.59 +/- 4.09 0.000% * 0.0335% (0.41 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB3 GLU- 14 26.79 +/- 2.40 0.000% * 0.0119% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 GLU- 14 22.87 +/- 1.42 0.000% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HG3 MET 11 29.49 +/- 3.50 0.000% * 0.0126% (0.15 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG3 MET 11 32.53 +/- 3.38 0.000% * 0.0251% (0.31 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HB3 GLU- 14 26.47 +/- 1.51 0.000% * 0.0089% (0.11 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HB3 GLU- 14 29.83 +/- 2.07 0.000% * 0.0108% (0.13 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG3 MET 11 36.81 +/- 3.43 0.000% * 0.0305% (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 = 45.2: * O T HG2 MET 11 - HG3 MET 11 1.75 +/- 0.00 49.996% * 71.8618% (1.00 10.00 4.00 44.34) = 73.842% kept O T HB2 GLU- 14 - HB3 GLU- 14 1.75 +/- 0.00 49.997% * 25.4564% (0.35 10.00 3.00 47.49) = 26.158% kept T HB2 GLU- 14 - HG3 MET 11 10.11 +/- 1.31 0.002% * 0.7170% (1.00 10.00 0.02 0.02) = 0.000% T HG2 MET 11 - HB3 GLU- 14 9.81 +/- 1.75 0.003% * 0.2551% (0.36 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - HG3 MET 11 19.15 +/- 4.78 0.000% * 0.0200% (0.28 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HB3 GLU- 14 13.87 +/- 3.78 0.001% * 0.0071% (0.10 1.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HG3 MET 11 29.50 +/- 3.86 0.000% * 0.7044% (0.98 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HG3 MET 11 36.47 +/- 3.92 0.000% * 0.7044% (0.98 10.00 0.02 0.02) = 0.000% HG2 PRO 58 - HB3 GLU- 14 23.01 +/- 1.68 0.000% * 0.0250% (0.35 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HG3 MET 11 32.85 +/- 3.95 0.000% * 0.1259% (0.18 10.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HB3 GLU- 14 26.46 +/- 2.24 0.000% * 0.0447% (0.06 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB3 GLU- 14 23.79 +/- 2.17 0.000% * 0.0105% (0.15 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG3 MET 11 30.75 +/- 3.58 0.000% * 0.0295% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HB3 GLU- 14 29.61 +/- 2.59 0.000% * 0.0250% (0.35 1.00 0.02 0.02) = 0.000% HB VAL 108 - HB3 GLU- 14 28.14 +/- 2.11 0.000% * 0.0035% (0.05 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG3 MET 11 35.14 +/- 3.12 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 = 0.889, support = 3.39, residual support = 44.7: * O T HA MET 11 - QB MET 11 2.28 +/- 0.13 46.444% * 85.1002% (1.00 10.00 3.37 44.34) = 87.206% kept O T HA GLU- 14 - QG GLU- 14 2.27 +/- 0.30 51.060% * 11.3536% (0.13 10.00 3.51 47.49) = 12.791% kept HA ALA 12 - QB MET 11 4.15 +/- 0.30 1.524% * 0.0448% (0.53 1.00 0.02 12.14) = 0.002% T HA GLU- 14 - QG GLU- 15 4.95 +/- 0.76 0.768% * 0.0843% (0.10 10.00 0.02 1.33) = 0.001% T HA MET 11 - QG GLU- 14 9.28 +/- 1.67 0.032% * 0.2762% (0.32 10.00 0.02 0.02) = 0.000% T HA GLU- 14 - QB MET 11 8.69 +/- 1.07 0.021% * 0.3499% (0.41 10.00 0.02 0.02) = 0.000% T HA MET 11 - QG GLU- 15 11.15 +/- 1.73 0.006% * 0.2052% (0.24 10.00 0.02 0.02) = 0.000% HA ALA 12 - QG GLU- 14 6.98 +/- 0.94 0.083% * 0.0145% (0.17 1.00 0.02 0.02) = 0.000% HA ALA 12 - QG GLU- 15 8.76 +/- 1.60 0.035% * 0.0108% (0.13 1.00 0.02 0.02) = 0.000% HA THR 39 - QG GLU- 15 10.43 +/- 1.99 0.011% * 0.0100% (0.12 1.00 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 15 15.88 +/- 1.34 0.000% * 0.2047% (0.24 10.00 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 14 17.32 +/- 1.64 0.000% * 0.2756% (0.32 10.00 0.02 0.02) = 0.000% HA THR 39 - HG3 GLU- 36 9.56 +/- 1.16 0.010% * 0.0052% (0.06 1.00 0.02 0.02) = 0.000% T HA ASP- 44 - QB MET 11 23.82 +/- 2.57 0.000% * 0.8491% (1.00 10.00 0.02 0.02) = 0.000% T HA GLU- 79 - QB MET 11 25.55 +/- 3.95 0.000% * 0.4818% (0.57 10.00 0.02 0.02) = 0.000% HA THR 39 - QG GLU- 14 15.20 +/- 2.19 0.001% * 0.0134% (0.16 1.00 0.02 0.02) = 0.000% HA THR 39 - QB MET 11 19.03 +/- 3.22 0.000% * 0.0414% (0.49 1.00 0.02 0.02) = 0.000% HA MET 11 - HG3 GLU- 36 18.87 +/- 4.56 0.000% * 0.0106% (0.12 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 15 18.69 +/- 1.89 0.000% * 0.0189% (0.22 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HG3 GLU- 36 16.14 +/- 2.77 0.001% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HA ALA 12 - HG3 GLU- 36 17.53 +/- 3.93 0.001% * 0.0056% (0.07 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QG GLU- 14 19.79 +/- 1.55 0.000% * 0.0156% (0.18 1.00 0.02 0.02) = 0.000% HA ILE 103 - HG3 GLU- 36 18.16 +/- 0.57 0.000% * 0.0098% (0.12 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 14 22.17 +/- 1.86 0.000% * 0.0255% (0.30 1.00 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 14 22.58 +/- 1.73 0.000% * 0.0271% (0.32 1.00 0.02 0.02) = 0.000% HA ILE 103 - QB MET 11 27.31 +/- 2.82 0.000% * 0.0786% (0.92 1.00 0.02 0.02) = 0.000% HB THR 77 - QB MET 11 28.86 +/- 3.41 0.000% * 0.0834% (0.98 1.00 0.02 0.02) = 0.000% T HA GLU- 79 - HG3 GLU- 36 26.40 +/- 0.86 0.000% * 0.0600% (0.07 10.00 0.02 0.02) = 0.000% HA ALA 57 - QG GLU- 14 17.30 +/- 1.46 0.000% * 0.0043% (0.05 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG GLU- 15 16.78 +/- 0.85 0.000% * 0.0032% (0.04 1.00 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 15 22.90 +/- 1.15 0.000% * 0.0201% (0.24 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QG GLU- 15 21.48 +/- 1.02 0.000% * 0.0116% (0.14 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HG3 GLU- 36 21.09 +/- 0.50 0.000% * 0.0106% (0.12 1.00 0.02 0.02) = 0.000% HA SER 85 - QB MET 11 32.01 +/- 3.79 0.000% * 0.0834% (0.98 1.00 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 14 26.32 +/- 1.83 0.000% * 0.0271% (0.32 1.00 0.02 0.02) = 0.000% HA ALA 57 - QB MET 11 23.95 +/- 2.62 0.000% * 0.0131% (0.15 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QB MET 11 30.71 +/- 3.95 0.000% * 0.0414% (0.49 1.00 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 15 26.03 +/- 1.37 0.000% * 0.0201% (0.24 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 14 25.36 +/- 1.93 0.000% * 0.0134% (0.16 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 15 24.57 +/- 1.51 0.000% * 0.0100% (0.12 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG GLU- 14 26.33 +/- 1.97 0.000% * 0.0104% (0.12 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QB MET 11 32.79 +/- 3.25 0.000% * 0.0319% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HG3 GLU- 36 24.17 +/- 1.27 0.000% * 0.0052% (0.06 1.00 0.02 0.02) = 0.000% HA SER 85 - HG3 GLU- 36 27.62 +/- 1.11 0.000% * 0.0104% (0.12 1.00 0.02 0.02) = 0.000% HB THR 77 - HG3 GLU- 36 27.79 +/- 0.75 0.000% * 0.0104% (0.12 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG GLU- 15 26.70 +/- 1.28 0.000% * 0.0077% (0.09 1.00 0.02 0.02) = 0.000% HA ALA 57 - HG3 GLU- 36 26.18 +/- 0.64 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HG3 GLU- 36 36.13 +/- 0.83 0.000% * 0.0040% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.97 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 = 0.863, support = 3.29, residual support = 45.0: * O T HG2 MET 11 - QB MET 11 2.25 +/- 0.13 54.609% * 73.8446% (1.00 10.00 3.31 44.34) = 79.714% kept O T HB2 GLU- 14 - QG GLU- 14 2.35 +/- 0.12 42.900% * 23.9110% (0.32 10.00 3.20 47.49) = 20.277% kept T HB2 GLU- 14 - QG GLU- 15 5.17 +/- 1.15 2.298% * 0.1776% (0.24 10.00 0.02 1.33) = 0.008% T HB2 GLU- 14 - QB MET 11 9.05 +/- 1.38 0.025% * 0.7368% (1.00 10.00 0.02 0.02) = 0.000% T HG2 MET 11 - QG GLU- 14 9.26 +/- 1.76 0.036% * 0.2396% (0.32 10.00 0.02 0.02) = 0.000% T HG2 MET 11 - QG GLU- 15 10.61 +/- 1.93 0.010% * 0.1780% (0.24 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - QG GLU- 15 8.40 +/- 2.55 0.109% * 0.0049% (0.07 1.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HG3 GLU- 36 14.94 +/- 3.12 0.005% * 0.0918% (0.12 10.00 0.02 0.02) = 0.000% T HG2 MET 11 - HG3 GLU- 36 18.21 +/- 4.46 0.001% * 0.0920% (0.12 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - QB MET 11 17.03 +/- 4.30 0.002% * 0.0205% (0.28 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - QG GLU- 14 12.74 +/- 3.20 0.004% * 0.0067% (0.09 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - QG GLU- 15 18.99 +/- 0.89 0.000% * 0.0175% (0.24 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - QG GLU- 14 20.26 +/- 1.28 0.000% * 0.0235% (0.32 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - QG GLU- 14 23.10 +/- 1.70 0.000% * 0.0420% (0.06 10.00 0.02 0.02) = 0.000% HG2 PRO 58 - QB MET 11 26.46 +/- 3.00 0.000% * 0.0724% (0.98 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - QB MET 11 29.55 +/- 3.13 0.000% * 0.1293% (0.18 10.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - QG GLU- 15 23.34 +/- 1.36 0.000% * 0.0312% (0.04 10.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HG3 GLU- 36 29.23 +/- 0.74 0.000% * 0.0902% (0.12 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - QG GLU- 14 21.00 +/- 1.80 0.000% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HG3 GLU- 36 17.12 +/- 1.79 0.000% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - QG GLU- 15 20.48 +/- 1.10 0.000% * 0.0073% (0.10 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - QB MET 11 27.62 +/- 2.94 0.000% * 0.0304% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - QG GLU- 14 26.13 +/- 2.07 0.000% * 0.0235% (0.32 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - QB MET 11 32.71 +/- 3.16 0.000% * 0.0724% (0.98 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - QG GLU- 15 25.81 +/- 1.62 0.000% * 0.0175% (0.24 1.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HG3 GLU- 36 33.98 +/- 1.63 0.000% * 0.0902% (0.12 10.00 0.02 0.02) = 0.000% HB VAL 108 - QG GLU- 15 23.23 +/- 1.77 0.000% * 0.0024% (0.03 1.00 0.02 0.02) = 0.000% HB VAL 108 - QG GLU- 14 25.20 +/- 1.66 0.000% * 0.0032% (0.04 1.00 0.02 0.02) = 0.000% HB VAL 108 - QB MET 11 31.41 +/- 2.59 0.000% * 0.0100% (0.14 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HG3 GLU- 36 34.06 +/- 1.08 0.000% * 0.0161% (0.02 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG3 GLU- 36 27.90 +/- 0.58 0.000% * 0.0038% (0.05 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG3 GLU- 36 27.38 +/- 0.99 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 = 0.806, support = 3.28, residual support = 45.2: * O T HG3 MET 11 - QB MET 11 2.51 +/- 0.12 43.673% * 75.1074% (1.00 10.00 3.31 44.34) = 72.007% kept O T HB3 GLU- 14 - QG GLU- 14 2.41 +/- 0.12 55.297% * 23.0568% (0.31 10.00 3.20 47.49) = 27.988% kept T HB3 GLU- 14 - QG GLU- 15 5.13 +/- 0.73 0.866% * 0.1713% (0.23 10.00 0.02 1.33) = 0.003% T HB3 GLU- 14 - QB MET 11 8.97 +/- 1.70 0.072% * 0.7105% (0.95 10.00 0.02 0.02) = 0.001% T HG3 MET 11 - QG GLU- 14 9.35 +/- 1.59 0.034% * 0.2437% (0.32 10.00 0.02 0.02) = 0.000% T HG3 MET 11 - QG GLU- 15 11.01 +/- 1.60 0.009% * 0.1811% (0.24 10.00 0.02 0.02) = 0.000% T HB3 GLU- 14 - HG3 GLU- 36 15.06 +/- 3.36 0.005% * 0.0885% (0.12 10.00 0.02 0.02) = 0.000% T HG3 MET 11 - HG3 GLU- 36 18.77 +/- 4.43 0.001% * 0.0936% (0.12 10.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 15 11.60 +/- 1.92 0.009% * 0.0056% (0.07 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG GLU- 14 11.72 +/- 2.06 0.010% * 0.0043% (0.06 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG GLU- 15 10.72 +/- 1.55 0.012% * 0.0032% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QB MET 11 17.35 +/- 3.39 0.002% * 0.0132% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 GLU- 36 11.55 +/- 0.38 0.005% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 14 16.18 +/- 1.85 0.001% * 0.0075% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HG3 GLU- 36 13.46 +/- 0.94 0.002% * 0.0029% (0.04 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 15 17.77 +/- 1.55 0.000% * 0.0124% (0.17 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QB MET 11 20.84 +/- 2.87 0.000% * 0.0232% (0.31 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 14 19.91 +/- 1.80 0.000% * 0.0167% (0.22 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 14 18.71 +/- 1.37 0.000% * 0.0109% (0.15 1.00 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 14 25.29 +/- 1.68 0.000% * 0.0678% (0.09 10.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 15 17.61 +/- 0.89 0.000% * 0.0081% (0.11 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QB MET 11 24.85 +/- 3.04 0.000% * 0.0337% (0.45 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QB MET 11 25.97 +/- 2.72 0.000% * 0.0516% (0.69 1.00 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 15 24.55 +/- 1.15 0.000% * 0.0503% (0.07 10.00 0.02 0.02) = 0.000% HB3 MET 96 - HG3 GLU- 36 20.06 +/- 0.58 0.000% * 0.0064% (0.09 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QB MET 11 31.84 +/- 2.77 0.000% * 0.0209% (0.28 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG3 GLU- 36 28.59 +/- 0.97 0.000% * 0.0042% (0.06 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 GLU- 36 30.39 +/- 1.10 0.000% * 0.0026% (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 = 12.3: * O T QB ALA 12 - HA ALA 12 2.13 +/- 0.02 99.996% * 99.1918% (0.82 10.00 2.00 12.33) = 100.000% kept HG3 LYS+ 33 - HA ALA 12 15.48 +/- 3.04 0.002% * 0.0992% (0.82 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 12 17.41 +/- 2.70 0.001% * 0.0876% (0.72 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA ALA 12 17.98 +/- 2.78 0.001% * 0.0940% (0.78 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA ALA 12 19.18 +/- 2.55 0.000% * 0.0470% (0.39 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA ALA 12 20.49 +/- 2.04 0.000% * 0.0940% (0.78 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA ALA 12 22.98 +/- 2.26 0.000% * 0.0761% (0.63 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 12 24.91 +/- 3.47 0.000% * 0.0292% (0.24 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 12 30.78 +/- 3.29 0.000% * 0.0840% (0.69 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 12 31.09 +/- 2.23 0.000% * 0.0636% (0.53 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 12 34.15 +/- 2.38 0.000% * 0.0761% (0.63 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 12 31.51 +/- 2.20 0.000% * 0.0431% (0.36 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 12 29.02 +/- 2.67 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 = 12.3: * O T HA ALA 12 - QB ALA 12 2.13 +/- 0.02 97.088% * 95.8050% (0.82 10.00 2.00 12.33) = 99.891% kept HA MET 11 - QB ALA 12 3.93 +/- 0.27 2.671% * 3.7962% (0.24 1.00 2.76 12.14) = 0.109% HA GLU- 14 - QB ALA 12 6.24 +/- 0.78 0.241% * 0.1045% (0.89 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QB ALA 12 20.81 +/- 2.34 0.000% * 0.0246% (0.21 1.00 0.02 0.02) = 0.000% HA LEU 104 - QB ALA 12 25.91 +/- 2.40 0.000% * 0.1045% (0.89 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QB ALA 12 27.61 +/- 3.27 0.000% * 0.0991% (0.85 1.00 0.02 0.02) = 0.000% HB THR 77 - QB ALA 12 25.58 +/- 3.08 0.000% * 0.0193% (0.17 1.00 0.02 0.02) = 0.000% HA TRP 87 - QB ALA 12 27.98 +/- 3.13 0.000% * 0.0275% (0.24 1.00 0.02 0.02) = 0.000% HA SER 85 - QB ALA 12 28.74 +/- 3.20 0.000% * 0.0193% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.18 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 = 0.939, support = 1.98, residual support = 9.84: * O T QB SER 13 - HA SER 13 2.43 +/- 0.15 78.329% * 64.1257% (1.00 10.00 1.93 7.67) = 87.607% kept O T HB3 SER 37 - HA SER 37 3.04 +/- 0.01 21.185% * 33.5377% (0.51 10.00 2.31 25.12) = 12.392% kept HB THR 39 - HA SER 37 5.98 +/- 0.23 0.372% * 0.0354% (0.53 1.00 0.02 3.63) = 0.000% T HB3 SER 37 - HA SER 13 14.78 +/- 3.01 0.003% * 0.6276% (0.95 10.00 0.02 0.02) = 0.000% T QB SER 13 - HA SER 37 14.92 +/- 3.28 0.004% * 0.3545% (0.53 10.00 0.02 0.02) = 0.000% HA ILE 89 - HA THR 46 9.11 +/- 0.74 0.034% * 0.0380% (0.57 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HA THR 46 8.70 +/- 0.88 0.047% * 0.0137% (0.21 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA SER 13 13.77 +/- 3.27 0.010% * 0.0184% (0.28 1.00 0.02 0.02) = 0.000% HB THR 39 - HA SER 13 15.44 +/- 2.63 0.002% * 0.0662% (1.00 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA SER 37 10.98 +/- 0.42 0.009% * 0.0099% (0.15 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA THR 46 14.71 +/- 0.45 0.002% * 0.0348% (0.52 1.00 0.02 0.02) = 0.000% T QB SER 13 - HA THR 46 22.97 +/- 1.90 0.000% * 0.4015% (0.61 10.00 0.02 0.02) = 0.000% HB THR 118 - HA THR 46 15.00 +/- 0.55 0.002% * 0.0244% (0.37 1.00 0.02 0.02) = 0.000% T HB3 SER 37 - HA THR 46 24.21 +/- 0.41 0.000% * 0.3798% (0.57 10.00 0.02 0.02) = 0.000% HB THR 39 - HA THR 46 21.46 +/- 0.31 0.000% * 0.0401% (0.60 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA THR 46 18.94 +/- 0.84 0.000% * 0.0112% (0.17 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 13 26.77 +/- 2.91 0.000% * 0.0576% (0.87 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 37 23.47 +/- 0.45 0.000% * 0.0215% (0.32 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 37 25.25 +/- 0.69 0.000% * 0.0308% (0.46 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 13 27.57 +/- 1.37 0.000% * 0.0402% (0.61 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 13 30.88 +/- 2.49 0.000% * 0.0628% (0.95 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 37 28.15 +/- 0.78 0.000% * 0.0335% (0.51 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HA SER 13 32.42 +/- 2.07 0.000% * 0.0226% (0.34 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HA SER 37 34.70 +/- 0.94 0.000% * 0.0121% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.92 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 = 0.939, support = 1.98, residual support = 9.92: * O T HA SER 13 - QB SER 13 2.43 +/- 0.15 78.086% * 63.0953% (1.00 10.00 1.93 7.67) = 87.105% kept O T HA SER 37 - HB3 SER 37 3.04 +/- 0.01 21.114% * 34.5448% (0.53 10.00 2.31 25.12) = 12.895% kept HA GLU- 15 - QB SER 13 6.59 +/- 0.95 0.323% * 0.0653% (1.00 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB3 SER 37 6.06 +/- 0.15 0.341% * 0.0136% (0.21 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 SER 37 8.07 +/- 0.21 0.061% * 0.0577% (0.88 1.00 0.02 0.02) = 0.000% T HA SER 13 - HB3 SER 37 14.78 +/- 3.01 0.003% * 0.6102% (0.93 10.00 0.02 0.02) = 0.000% T HA SER 37 - QB SER 13 14.92 +/- 3.28 0.004% * 0.3696% (0.57 10.00 0.02 0.02) = 0.000% HA GLN 17 - QB SER 13 10.14 +/- 1.42 0.025% * 0.0370% (0.57 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB3 SER 37 11.28 +/- 1.93 0.014% * 0.0610% (0.93 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 SER 37 9.57 +/- 0.36 0.022% * 0.0083% (0.13 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB3 SER 37 14.93 +/- 1.18 0.002% * 0.0345% (0.53 1.00 0.02 0.02) = 0.000% T HA THR 46 - QB SER 13 22.97 +/- 1.90 0.000% * 0.4223% (0.65 10.00 0.02 0.02) = 0.000% HA LEU 40 - QB SER 13 17.82 +/- 2.50 0.001% * 0.0618% (0.95 1.00 0.02 0.02) = 0.000% T HA THR 46 - HB3 SER 37 24.21 +/- 0.41 0.000% * 0.3947% (0.60 10.00 0.02 0.02) = 0.000% HA PRO 58 - QB SER 13 18.91 +/- 1.59 0.000% * 0.0651% (1.00 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB3 SER 37 17.22 +/- 0.99 0.001% * 0.0208% (0.32 1.00 0.02 0.02) = 0.000% HA ASN 35 - QB SER 13 18.03 +/- 3.04 0.001% * 0.0145% (0.22 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 SER 37 22.44 +/- 0.52 0.000% * 0.0609% (0.93 1.00 0.02 0.02) = 0.000% HA LEU 123 - QB SER 13 20.28 +/- 2.23 0.000% * 0.0223% (0.34 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QB SER 13 19.72 +/- 2.57 0.000% * 0.0088% (0.14 1.00 0.02 0.02) = 0.000% HA ILE 56 - QB SER 13 23.08 +/- 1.45 0.000% * 0.0163% (0.25 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB3 SER 37 24.73 +/- 0.76 0.000% * 0.0152% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 2.91 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 = 0.958, support = 3.03, residual support = 47.3: * O T HB2 GLU- 14 - HA GLU- 14 2.78 +/- 0.19 84.010% * 70.8449% (1.00 10.00 2.96 47.49) = 93.175% kept O T HG2 MET 11 - HA MET 11 3.87 +/- 0.48 15.712% * 27.7398% (0.39 10.00 4.00 44.34) = 6.824% kept T HG2 MET 11 - HA GLU- 14 9.44 +/- 1.47 0.122% * 0.7069% (1.00 10.00 0.02 0.02) = 0.001% T HB2 GLU- 14 - HA MET 11 9.99 +/- 1.68 0.117% * 0.2780% (0.39 10.00 0.02 0.02) = 0.001% HB2 PRO 68 - HA GLU- 14 13.26 +/- 3.63 0.024% * 0.0219% (0.31 1.00 0.02 0.02) = 0.000% QB GLN 32 - HA GLU- 14 15.16 +/- 1.86 0.005% * 0.0109% (0.15 1.00 0.02 0.02) = 0.000% QB GLN 32 - HA MET 11 18.43 +/- 4.34 0.007% * 0.0043% (0.06 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA MET 11 19.41 +/- 4.52 0.003% * 0.0086% (0.12 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA GLU- 14 22.51 +/- 1.00 0.000% * 0.0702% (0.99 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA GLU- 14 26.08 +/- 1.66 0.000% * 0.1093% (0.15 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA GLU- 14 23.86 +/- 1.62 0.000% * 0.0266% (0.38 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA GLU- 14 29.63 +/- 2.19 0.000% * 0.0702% (0.99 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA MET 11 29.58 +/- 3.18 0.000% * 0.0276% (0.39 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA MET 11 32.91 +/- 3.83 0.000% * 0.0429% (0.06 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA MET 11 30.80 +/- 3.76 0.000% * 0.0104% (0.15 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA MET 11 36.46 +/- 3.98 0.000% * 0.0276% (0.39 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 = 0.87, support = 3.47, residual support = 46.4: * O T QG GLU- 14 - HA GLU- 14 2.27 +/- 0.30 51.934% * 45.0668% (1.00 10.00 3.51 47.49) = 82.197% kept O T QB MET 11 - HA MET 11 2.28 +/- 0.13 47.210% * 10.0127% (0.22 10.00 3.37 44.34) = 16.601% kept T QG GLU- 15 - HA GLU- 14 4.95 +/- 0.76 0.787% * 43.4925% (0.97 10.00 2.31 1.33) = 1.202% kept T QG GLU- 14 - HA MET 11 9.28 +/- 1.67 0.033% * 0.1769% (0.39 10.00 0.02 0.02) = 0.000% T QB MET 11 - HA GLU- 14 8.69 +/- 1.07 0.022% * 0.2551% (0.57 10.00 0.02 0.02) = 0.000% T QG GLU- 15 - HA MET 11 11.15 +/- 1.73 0.006% * 0.1707% (0.38 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA GLU- 14 12.18 +/- 1.52 0.004% * 0.0447% (0.99 1.00 0.02 0.02) = 0.000% T HB2 ASP- 44 - HA GLU- 14 17.21 +/- 1.35 0.000% * 0.4497% (1.00 10.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA MET 11 18.71 +/- 5.34 0.004% * 0.0055% (0.12 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLU- 14 14.77 +/- 1.92 0.001% * 0.0139% (0.31 1.00 0.02 0.02) = 0.000% T HB2 ASP- 44 - HA MET 11 24.39 +/- 2.96 0.000% * 0.1765% (0.39 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA MET 11 19.80 +/- 2.25 0.000% * 0.0175% (0.39 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLU- 14 22.58 +/- 0.87 0.000% * 0.0310% (0.69 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA GLU- 14 27.34 +/- 1.97 0.000% * 0.0435% (0.97 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA MET 11 32.57 +/- 4.76 0.000% * 0.0171% (0.38 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA MET 11 29.59 +/- 2.65 0.000% * 0.0121% (0.27 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 14 30.13 +/- 1.64 0.000% * 0.0100% (0.22 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA MET 11 36.92 +/- 3.68 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 = 0.973, support = 2.98, residual support = 47.2: * O T HA GLU- 14 - HB2 GLU- 14 2.78 +/- 0.19 79.090% * 81.8214% (1.00 10.00 2.96 47.49) = 96.824% kept O T HA MET 11 - HG2 MET 11 3.87 +/- 0.48 15.100% * 12.5966% (0.15 10.00 4.00 44.34) = 2.846% kept HA ALA 12 - HG2 MET 11 4.72 +/- 0.75 5.128% * 4.2862% (0.37 1.00 2.85 12.14) = 0.329% HA ALA 12 - HB2 GLU- 14 7.24 +/- 1.17 0.453% * 0.0802% (0.98 1.00 0.02 0.02) = 0.001% T HA MET 11 - HB2 GLU- 14 9.99 +/- 1.68 0.108% * 0.3364% (0.41 10.00 0.02 0.02) = 0.001% T HA GLU- 14 - HG2 MET 11 9.44 +/- 1.47 0.111% * 0.3064% (0.37 10.00 0.02 0.02) = 0.001% HA ASP- 44 - HB2 GLU- 14 19.42 +/- 1.67 0.001% * 0.0307% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 ARG+ 54 14.82 +/- 0.54 0.004% * 0.0045% (0.06 1.00 0.02 0.02) = 0.000% T HA GLU- 14 - HB2 ARG+ 54 26.08 +/- 1.66 0.000% * 0.1203% (0.15 10.00 0.02 0.02) = 0.000% HB THR 77 - HB2 ARG+ 54 16.08 +/- 0.86 0.002% * 0.0037% (0.05 1.00 0.02 0.02) = 0.000% HA LEU 104 - HB2 GLU- 14 26.30 +/- 1.51 0.000% * 0.0655% (0.80 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 GLU- 14 28.18 +/- 1.71 0.000% * 0.0811% (0.99 1.00 0.02 0.02) = 0.000% HB THR 77 - HB2 GLU- 14 25.53 +/- 1.96 0.000% * 0.0253% (0.31 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLU- 14 24.33 +/- 1.64 0.000% * 0.0182% (0.22 1.00 0.02 0.02) = 0.000% T HA MET 11 - HB2 ARG+ 54 32.91 +/- 3.83 0.000% * 0.0495% (0.06 10.00 0.02 0.02) = 0.000% HA ASP- 44 - HG2 MET 11 26.39 +/- 2.74 0.000% * 0.0115% (0.14 1.00 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 14 29.44 +/- 1.75 0.000% * 0.0253% (0.31 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 ARG+ 54 26.27 +/- 0.75 0.000% * 0.0119% (0.15 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HG2 MET 11 34.20 +/- 3.64 0.000% * 0.0304% (0.37 1.00 0.02 0.02) = 0.000% HA LEU 104 - HG2 MET 11 32.01 +/- 3.16 0.000% * 0.0245% (0.30 1.00 0.02 0.02) = 0.000% HA LEU 104 - HB2 ARG+ 54 26.64 +/- 0.40 0.000% * 0.0096% (0.12 1.00 0.02 0.02) = 0.000% HA TRP 87 - HB2 GLU- 14 28.37 +/- 1.89 0.000% * 0.0111% (0.14 1.00 0.02 0.02) = 0.000% HA SER 85 - HB2 ARG+ 54 23.63 +/- 0.96 0.000% * 0.0037% (0.05 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 ARG+ 54 30.74 +/- 3.14 0.000% * 0.0118% (0.14 1.00 0.02 0.02) = 0.000% HB THR 77 - HG2 MET 11 32.10 +/- 3.34 0.000% * 0.0095% (0.12 1.00 0.02 0.02) = 0.000% HA ILE 103 - HG2 MET 11 30.30 +/- 2.94 0.000% * 0.0068% (0.08 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 ARG+ 54 25.52 +/- 0.43 0.000% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% HA TRP 87 - HB2 ARG+ 54 23.79 +/- 0.52 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HA SER 85 - HG2 MET 11 35.66 +/- 3.53 0.000% * 0.0095% (0.12 1.00 0.02 0.02) = 0.000% HA TRP 87 - HG2 MET 11 34.73 +/- 3.41 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 = 0.838, support = 3.19, residual support = 45.0: * O T QG GLU- 14 - HB2 GLU- 14 2.35 +/- 0.12 42.944% * 45.4322% (1.00 10.00 3.20 47.49) = 75.666% kept O T QB MET 11 - HG2 MET 11 2.25 +/- 0.13 54.672% * 9.6322% (0.21 10.00 3.31 44.34) = 20.423% kept T QG GLU- 15 - HB2 GLU- 14 5.17 +/- 1.15 2.299% * 43.8452% (0.97 10.00 2.17 1.33) = 3.910% kept T QB MET 11 - HB2 GLU- 14 9.05 +/- 1.38 0.025% * 0.2572% (0.57 10.00 0.02 0.02) = 0.000% T QG GLU- 14 - HG2 MET 11 9.26 +/- 1.76 0.036% * 0.1701% (0.37 10.00 0.02 0.02) = 0.000% T QG GLU- 15 - HG2 MET 11 10.61 +/- 1.93 0.010% * 0.1642% (0.36 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 GLU- 14 12.25 +/- 1.80 0.004% * 0.0450% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 GLU- 14 13.44 +/- 1.92 0.002% * 0.0140% (0.31 1.00 0.02 0.02) = 0.000% T HG12 ILE 119 - HB2 ARG+ 54 15.33 +/- 0.86 0.001% * 0.0459% (0.10 10.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 GLU- 14 17.06 +/- 1.65 0.000% * 0.0453% (1.00 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HG2 MET 11 18.49 +/- 4.50 0.002% * 0.0053% (0.12 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 ARG+ 54 14.25 +/- 0.79 0.001% * 0.0067% (0.15 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB2 ARG+ 54 12.82 +/- 1.59 0.003% * 0.0015% (0.03 1.00 0.02 0.02) = 0.000% T QG GLU- 14 - HB2 ARG+ 54 23.10 +/- 1.70 0.000% * 0.0668% (0.15 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG2 MET 11 19.38 +/- 2.40 0.000% * 0.0169% (0.37 1.00 0.02 0.02) = 0.000% T QG GLU- 15 - HB2 ARG+ 54 23.34 +/- 1.36 0.000% * 0.0645% (0.14 10.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 ARG+ 54 17.44 +/- 1.24 0.000% * 0.0064% (0.14 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 ARG+ 54 18.11 +/- 1.60 0.000% * 0.0066% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 GLU- 14 22.97 +/- 1.18 0.000% * 0.0312% (0.69 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 GLU- 14 26.78 +/- 2.36 0.000% * 0.0438% (0.97 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG2 MET 11 24.17 +/- 2.54 0.000% * 0.0170% (0.37 1.00 0.02 0.02) = 0.000% T QB MET 11 - HB2 ARG+ 54 29.55 +/- 3.13 0.000% * 0.0378% (0.08 10.00 0.02 0.02) = 0.000% HG12 ILE 119 - HG2 MET 11 29.21 +/- 3.44 0.000% * 0.0117% (0.26 1.00 0.02 0.02) = 0.000% QG GLN 90 - HG2 MET 11 32.52 +/- 3.69 0.000% * 0.0164% (0.36 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB2 GLU- 14 29.89 +/- 2.11 0.000% * 0.0101% (0.22 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 ARG+ 54 28.18 +/- 1.21 0.000% * 0.0021% (0.05 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HG2 MET 11 36.84 +/- 3.07 0.000% * 0.0038% (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 = 0.906, support = 3.49, residual support = 47.1: * O T HA GLU- 14 - QG GLU- 14 2.27 +/- 0.30 51.073% * 85.4905% (1.00 10.00 3.51 47.49) = 89.166% kept O T HA MET 11 - QB MET 11 2.28 +/- 0.13 46.456% * 11.4057% (0.13 10.00 3.37 44.34) = 10.821% kept T HA GLU- 14 - QG GLU- 15 4.95 +/- 0.76 0.769% * 0.7522% (0.88 10.00 0.02 1.33) = 0.012% HA ALA 12 - QB MET 11 4.15 +/- 0.30 1.524% * 0.0272% (0.32 1.00 0.02 12.14) = 0.001% T HA MET 11 - QG GLU- 14 9.28 +/- 1.67 0.032% * 0.3515% (0.41 10.00 0.02 0.02) = 0.000% HA ALA 12 - QG GLU- 14 6.98 +/- 0.94 0.083% * 0.0838% (0.98 1.00 0.02 0.02) = 0.000% T HA GLU- 14 - QB MET 11 8.69 +/- 1.07 0.021% * 0.2774% (0.32 10.00 0.02 0.02) = 0.000% HA ALA 12 - QG GLU- 15 8.76 +/- 1.60 0.035% * 0.0737% (0.86 1.00 0.02 0.02) = 0.000% T HA MET 11 - QG GLU- 15 11.15 +/- 1.73 0.006% * 0.3092% (0.36 10.00 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 15 15.88 +/- 1.34 0.000% * 0.2823% (0.33 10.00 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 14 17.32 +/- 1.64 0.000% * 0.3209% (0.38 10.00 0.02 0.02) = 0.000% HA LEU 104 - QG GLU- 15 19.95 +/- 1.82 0.000% * 0.0602% (0.70 1.00 0.02 0.02) = 0.000% T HA ASP- 44 - QB MET 11 23.82 +/- 2.57 0.000% * 0.1041% (0.12 10.00 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 15 18.69 +/- 1.89 0.000% * 0.0167% (0.20 1.00 0.02 0.02) = 0.000% HA LEU 104 - QG GLU- 14 23.94 +/- 1.72 0.000% * 0.0685% (0.80 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 14 25.36 +/- 1.93 0.000% * 0.0847% (0.99 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 15 24.57 +/- 1.51 0.000% * 0.0746% (0.87 1.00 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 14 22.58 +/- 1.73 0.000% * 0.0264% (0.31 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 14 22.17 +/- 1.86 0.000% * 0.0190% (0.22 1.00 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 15 22.90 +/- 1.15 0.000% * 0.0232% (0.27 1.00 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 14 26.32 +/- 1.83 0.000% * 0.0264% (0.31 1.00 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 15 26.03 +/- 1.37 0.000% * 0.0232% (0.27 1.00 0.02 0.02) = 0.000% HA TRP 87 - QG GLU- 15 24.19 +/- 1.51 0.000% * 0.0102% (0.12 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QB MET 11 30.71 +/- 3.95 0.000% * 0.0275% (0.32 1.00 0.02 0.02) = 0.000% HA TRP 87 - QG GLU- 14 25.51 +/- 2.01 0.000% * 0.0116% (0.14 1.00 0.02 0.02) = 0.000% HA LEU 104 - QB MET 11 28.83 +/- 2.87 0.000% * 0.0222% (0.26 1.00 0.02 0.02) = 0.000% HB THR 77 - QB MET 11 28.86 +/- 3.41 0.000% * 0.0086% (0.10 1.00 0.02 0.02) = 0.000% HA ILE 103 - QB MET 11 27.31 +/- 2.82 0.000% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% HA SER 85 - QB MET 11 32.01 +/- 3.79 0.000% * 0.0086% (0.10 1.00 0.02 0.02) = 0.000% HA TRP 87 - QB MET 11 31.20 +/- 3.63 0.000% * 0.0038% (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 = 0.865, support = 3.22, residual support = 46.9: * O T HB3 GLU- 14 - QG GLU- 14 2.41 +/- 0.12 55.317% * 74.4402% (1.00 10.00 3.20 47.49) = 80.476% kept O T HG3 MET 11 - QB MET 11 2.51 +/- 0.12 43.689% * 22.8520% (0.31 10.00 3.31 44.34) = 19.512% kept T HB3 GLU- 14 - QG GLU- 15 5.13 +/- 0.73 0.866% * 0.6550% (0.88 10.00 0.02 1.33) = 0.011% T HG3 MET 11 - QG GLU- 14 9.35 +/- 1.59 0.034% * 0.7042% (0.95 10.00 0.02 0.02) = 0.000% T HB3 GLU- 14 - QB MET 11 8.97 +/- 1.70 0.072% * 0.2416% (0.32 10.00 0.02 0.02) = 0.000% T HG3 MET 11 - QG GLU- 15 11.01 +/- 1.60 0.009% * 0.6196% (0.83 10.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 15 11.60 +/- 1.92 0.009% * 0.0319% (0.43 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 14 16.18 +/- 1.85 0.001% * 0.0362% (0.49 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 15 17.77 +/- 1.55 0.000% * 0.0568% (0.76 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 14 19.91 +/- 1.80 0.000% * 0.0646% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 15 17.61 +/- 0.89 0.000% * 0.0182% (0.24 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 14 18.71 +/- 1.37 0.000% * 0.0207% (0.28 1.00 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 14 25.29 +/- 1.68 0.000% * 0.1149% (0.15 10.00 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 15 24.55 +/- 1.15 0.000% * 0.1011% (0.14 10.00 0.02 0.02) = 0.000% HB2 LEU 40 - QB MET 11 20.84 +/- 2.87 0.000% * 0.0118% (0.16 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QB MET 11 25.97 +/- 2.72 0.000% * 0.0210% (0.28 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QB MET 11 24.85 +/- 3.04 0.000% * 0.0067% (0.09 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QB MET 11 31.84 +/- 2.77 0.000% * 0.0037% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.11 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 = 1.94, residual support = 8.89: * O T QG GLU- 15 - HA GLU- 15 2.51 +/- 0.53 95.177% * 48.5540% (1.00 10.00 1.90 9.26) = 95.397% kept T QG GLU- 14 - HA GLU- 15 4.63 +/- 0.66 4.519% * 49.3371% (0.97 10.00 2.80 1.33) = 4.602% kept T QB MET 11 - HA GLU- 15 11.28 +/- 1.39 0.030% * 0.3712% (0.73 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA GLU- 15 8.46 +/- 1.03 0.164% * 0.0472% (0.92 1.00 0.02 0.02) = 0.000% T QG GLU- 15 - HA LEU 40 12.51 +/- 1.98 0.014% * 0.4134% (0.81 10.00 0.02 0.02) = 0.000% T QG GLU- 14 - HA LEU 40 16.83 +/- 1.98 0.003% * 0.3990% (0.78 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA LEU 40 10.78 +/- 0.52 0.026% * 0.0382% (0.75 1.00 0.02 0.02) = 0.000% T QG GLU- 15 - HA ASN 35 13.55 +/- 2.06 0.010% * 0.0948% (0.19 10.00 0.02 0.02) = 0.000% T QG GLU- 14 - HA ASN 35 17.15 +/- 2.49 0.004% * 0.0915% (0.18 10.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLU- 15 14.11 +/- 0.64 0.006% * 0.0501% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA LEU 40 13.35 +/- 0.41 0.007% * 0.0405% (0.79 1.00 0.02 0.02) = 0.000% T QB MET 11 - HA LEU 40 21.45 +/- 2.95 0.001% * 0.3002% (0.59 10.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLU- 15 13.67 +/- 1.40 0.012% * 0.0101% (0.20 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA LEU 40 14.45 +/- 0.80 0.005% * 0.0218% (0.43 1.00 0.02 0.02) = 0.000% T QB MET 11 - HA ASN 35 20.70 +/- 3.64 0.001% * 0.0688% (0.13 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA ASN 35 14.91 +/- 0.52 0.004% * 0.0087% (0.17 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLU- 15 18.86 +/- 0.74 0.001% * 0.0269% (0.53 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA LEU 40 15.90 +/- 0.41 0.003% * 0.0082% (0.16 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASN 35 12.67 +/- 0.41 0.010% * 0.0019% (0.04 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA ASN 35 17.39 +/- 0.29 0.002% * 0.0093% (0.18 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA LEU 40 22.44 +/- 1.18 0.000% * 0.0359% (0.70 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA GLU- 15 25.36 +/- 1.44 0.000% * 0.0443% (0.87 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASN 35 21.25 +/- 0.91 0.000% * 0.0050% (0.10 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA ASN 35 23.83 +/- 1.42 0.000% * 0.0082% (0.16 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA LEU 40 24.05 +/- 1.07 0.000% * 0.0056% (0.11 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 15 27.46 +/- 1.07 0.000% * 0.0069% (0.14 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA ASN 35 27.90 +/- 1.32 0.000% * 0.0013% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.36 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 = 3.0, residual support = 9.26: * O T QB GLU- 15 - HA GLU- 15 2.45 +/- 0.15 97.368% * 95.2027% (1.00 10.00 3.00 9.26) = 99.995% kept T HB2 GLN 17 - HA GLU- 15 6.26 +/- 0.19 0.372% * 0.9520% (1.00 10.00 0.02 0.75) = 0.004% T HB3 PRO 68 - HA GLU- 15 9.87 +/- 3.04 0.100% * 0.7623% (0.80 10.00 0.02 0.02) = 0.001% HB ILE 19 - HA GLU- 15 7.05 +/- 0.69 0.207% * 0.0539% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA ASN 35 5.29 +/- 0.87 1.477% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% T QB GLU- 15 - HA LEU 40 13.05 +/- 2.16 0.007% * 0.7699% (0.81 10.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA LEU 40 6.72 +/- 0.67 0.294% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% T HB3 PRO 68 - HA LEU 40 12.60 +/- 0.99 0.007% * 0.6165% (0.65 10.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 15 9.75 +/- 1.36 0.035% * 0.0391% (0.41 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 15 11.13 +/- 2.00 0.021% * 0.0463% (0.49 1.00 0.02 0.02) = 0.000% T HB2 GLN 17 - HA LEU 40 16.85 +/- 0.91 0.001% * 0.7699% (0.81 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA GLU- 15 9.93 +/- 1.39 0.031% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA LEU 40 12.52 +/- 1.86 0.010% * 0.0375% (0.39 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA LEU 40 12.76 +/- 0.72 0.006% * 0.0436% (0.46 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA LEU 40 10.75 +/- 0.35 0.014% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA LEU 40 13.18 +/- 0.54 0.004% * 0.0317% (0.33 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA ASN 35 14.29 +/- 2.32 0.004% * 0.0177% (0.19 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA ASN 35 10.07 +/- 0.33 0.021% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA LEU 40 16.12 +/- 0.69 0.001% * 0.0498% (0.52 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA GLU- 15 18.21 +/- 1.25 0.001% * 0.0901% (0.95 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA ASN 35 11.95 +/- 0.45 0.008% * 0.0073% (0.08 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA LEU 40 14.85 +/- 0.53 0.002% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA ASN 35 14.21 +/- 0.46 0.003% * 0.0100% (0.10 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LEU 40 20.19 +/- 0.53 0.000% * 0.0728% (0.76 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA LEU 40 21.20 +/- 0.65 0.000% * 0.0763% (0.80 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA ASN 35 17.01 +/- 0.58 0.001% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA ASN 35 17.29 +/- 0.58 0.001% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA GLU- 15 19.34 +/- 2.01 0.000% * 0.0212% (0.22 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA GLU- 15 22.75 +/- 0.74 0.000% * 0.0616% (0.65 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA ASN 35 17.77 +/- 1.51 0.001% * 0.0086% (0.09 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA GLU- 15 19.36 +/- 0.56 0.000% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA ASN 35 19.94 +/- 0.86 0.000% * 0.0177% (0.19 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLU- 15 27.11 +/- 0.59 0.000% * 0.0944% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA ASN 35 21.61 +/- 0.95 0.000% * 0.0114% (0.12 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA ASN 35 27.27 +/- 0.93 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA ASN 35 21.88 +/- 0.79 0.000% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.17 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 = 0.992, support = 1.93, residual support = 8.92: * O T HA GLU- 15 - QG GLU- 15 2.51 +/- 0.53 89.714% * 47.9288% (1.00 10.00 1.90 9.26) = 95.742% kept T HA GLU- 15 - QG GLU- 14 4.63 +/- 0.66 3.985% * 44.4012% (0.88 10.00 2.80 1.33) = 3.940% kept HA SER 13 - QG GLU- 14 5.21 +/- 0.52 2.412% * 5.8601% (0.88 1.00 2.64 6.66) = 0.315% HA SER 13 - QG GLU- 15 6.58 +/- 1.25 2.863% * 0.0505% (1.00 1.00 0.02 0.02) = 0.003% HA GLN 17 - QG GLU- 15 6.94 +/- 0.50 0.304% * 0.0286% (0.57 1.00 0.02 0.75) = 0.000% HA SER 13 - QB MET 11 6.61 +/- 0.61 0.447% * 0.0122% (0.24 1.00 0.02 0.02) = 0.000% T HA LEU 40 - QG GLU- 15 12.51 +/- 1.98 0.011% * 0.4774% (0.95 10.00 0.02 0.02) = 0.000% HA GLN 17 - QG GLU- 14 8.15 +/- 1.01 0.126% * 0.0251% (0.50 1.00 0.02 0.02) = 0.000% T HA GLU- 15 - QB MET 11 11.28 +/- 1.39 0.025% * 0.1217% (0.24 10.00 0.02 0.02) = 0.000% HA SER 37 - QG GLU- 15 10.89 +/- 2.06 0.066% * 0.0286% (0.57 1.00 0.02 0.02) = 0.000% T HA LEU 40 - QG GLU- 14 16.83 +/- 1.98 0.002% * 0.4200% (0.83 10.00 0.02 0.02) = 0.000% T HA ASN 35 - QG GLU- 15 13.55 +/- 2.06 0.008% * 0.1124% (0.22 10.00 0.02 0.02) = 0.000% T HA ASN 35 - QG GLU- 14 17.15 +/- 2.49 0.003% * 0.0989% (0.20 10.00 0.02 0.02) = 0.000% HA SER 37 - QG GLU- 14 15.00 +/- 2.70 0.010% * 0.0251% (0.50 1.00 0.02 0.02) = 0.000% HA PRO 58 - QG GLU- 15 15.86 +/- 0.86 0.002% * 0.0504% (1.00 1.00 0.02 0.02) = 0.000% HA PRO 58 - QG GLU- 14 16.87 +/- 1.32 0.001% * 0.0443% (0.88 1.00 0.02 0.02) = 0.000% T HA LEU 40 - QB MET 11 21.45 +/- 2.95 0.000% * 0.1151% (0.23 10.00 0.02 0.02) = 0.000% HA LEU 123 - QG GLU- 15 15.46 +/- 1.53 0.003% * 0.0172% (0.34 1.00 0.02 0.02) = 0.000% HA GLN 17 - QB MET 11 14.76 +/- 2.20 0.005% * 0.0069% (0.14 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QG GLU- 15 14.49 +/- 2.00 0.004% * 0.0068% (0.14 1.00 0.02 0.02) = 0.000% T HA ASN 35 - QB MET 11 20.70 +/- 3.64 0.001% * 0.0271% (0.05 10.00 0.02 0.02) = 0.000% HA THR 46 - QG GLU- 14 19.98 +/- 1.89 0.001% * 0.0287% (0.57 1.00 0.02 0.02) = 0.000% HA SER 37 - QB MET 11 17.37 +/- 3.73 0.003% * 0.0069% (0.14 1.00 0.02 0.02) = 0.000% HA THR 46 - QG GLU- 15 19.97 +/- 1.20 0.000% * 0.0326% (0.65 1.00 0.02 0.02) = 0.000% HA LEU 123 - QG GLU- 14 19.78 +/- 0.99 0.001% * 0.0151% (0.30 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QG GLU- 14 18.71 +/- 2.00 0.001% * 0.0060% (0.12 1.00 0.02 0.02) = 0.000% HA ILE 56 - QG GLU- 15 19.62 +/- 0.99 0.001% * 0.0126% (0.25 1.00 0.02 0.02) = 0.000% HA ILE 56 - QG GLU- 14 20.81 +/- 1.37 0.000% * 0.0111% (0.22 1.00 0.02 0.02) = 0.000% HA PRO 58 - QB MET 11 23.18 +/- 2.90 0.000% * 0.0121% (0.24 1.00 0.02 0.02) = 0.000% HA THR 46 - QB MET 11 26.64 +/- 2.95 0.000% * 0.0079% (0.16 1.00 0.02 0.02) = 0.000% HA LEU 123 - QB MET 11 24.42 +/- 3.47 0.000% * 0.0041% (0.08 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QB MET 11 23.21 +/- 2.98 0.000% * 0.0016% (0.03 1.00 0.02 0.02) = 0.000% HA ILE 56 - QB MET 11 27.21 +/- 2.68 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 = 83.7: * O T HB2 GLN 17 - HA GLN 17 2.53 +/- 0.06 98.900% * 97.7872% (1.00 10.00 4.00 83.73) = 99.992% kept T HB3 PRO 68 - HA GLN 17 8.82 +/- 3.05 0.550% * 0.7830% (0.80 10.00 0.02 0.02) = 0.004% T QB GLU- 15 - HA GLN 17 6.70 +/- 0.28 0.303% * 0.9779% (1.00 10.00 0.02 0.75) = 0.003% HB ILE 19 - HA GLN 17 7.80 +/- 0.41 0.125% * 0.0554% (0.57 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLN 17 9.40 +/- 2.06 0.102% * 0.0476% (0.49 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLN 17 12.49 +/- 0.98 0.008% * 0.0402% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA GLN 17 12.19 +/- 0.65 0.008% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA GLN 17 15.13 +/- 0.53 0.002% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA GLN 17 19.32 +/- 0.51 0.001% * 0.0633% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA GLN 17 20.69 +/- 0.68 0.000% * 0.0925% (0.95 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLN 17 22.78 +/- 0.49 0.000% * 0.0969% (0.99 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA GLN 17 21.23 +/- 1.28 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.00 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 = 83.7: * O T QG GLN 17 - HA GLN 17 3.12 +/- 0.43 99.731% * 98.5118% (0.76 10.00 4.31 83.73) = 99.997% kept T HB VAL 70 - HA GLN 17 9.27 +/- 1.20 0.253% * 1.0767% (0.84 10.00 0.02 0.02) = 0.003% HB2 MET 96 - HA GLN 17 16.41 +/- 0.72 0.006% * 0.1278% (0.99 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLN 17 17.67 +/- 0.90 0.004% * 0.0730% (0.57 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLN 17 19.97 +/- 1.37 0.002% * 0.0834% (0.65 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA GLN 17 20.57 +/- 0.56 0.002% * 0.0834% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLN 17 19.21 +/- 0.76 0.002% * 0.0440% (0.34 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 = 0.203, support = 3.56, residual support = 50.9: * O T HA GLN 17 - HB2 GLN 17 2.53 +/- 0.06 44.193% * 57.9333% (0.24 10.00 4.00 83.73) = 55.968% kept O T HA GLU- 15 - QB GLU- 15 2.45 +/- 0.15 54.696% * 36.8149% (0.15 10.00 3.00 9.26) = 44.019% kept T HA GLN 17 - HB3 PRO 68 8.82 +/- 3.05 0.233% * 1.4535% (0.61 10.00 0.02 0.02) = 0.007% T HA GLN 17 - QB GLU- 15 6.70 +/- 0.28 0.133% * 0.6503% (0.27 10.00 0.02 0.75) = 0.002% T HA GLU- 15 - HB2 GLN 17 6.26 +/- 0.19 0.201% * 0.3280% (0.14 10.00 0.02 0.75) = 0.001% T HA GLU- 15 - HB3 PRO 68 9.87 +/- 3.04 0.053% * 0.8229% (0.34 10.00 0.02 0.02) = 0.001% HA SER 13 - QB GLU- 15 5.97 +/- 0.73 0.439% * 0.0368% (0.15 1.00 0.02 0.02) = 0.000% T HA LEU 40 - HB3 PRO 68 12.60 +/- 0.99 0.003% * 0.5455% (0.23 10.00 0.02 0.02) = 0.000% T HA LEU 40 - QB GLU- 15 13.05 +/- 2.16 0.004% * 0.2441% (0.10 10.00 0.02 0.02) = 0.000% HA SER 37 - QB GLU- 15 11.52 +/- 2.38 0.013% * 0.0650% (0.27 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 PRO 68 14.72 +/- 3.96 0.004% * 0.0823% (0.34 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 GLN 17 10.92 +/- 1.24 0.010% * 0.0328% (0.14 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 GLN 17 11.09 +/- 0.91 0.007% * 0.0305% (0.13 1.00 0.02 0.02) = 0.000% HA SER 37 - HB3 PRO 68 14.91 +/- 1.08 0.001% * 0.1454% (0.61 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB3 PRO 68 14.12 +/- 0.77 0.002% * 0.0882% (0.37 1.00 0.02 0.02) = 0.000% T HA LEU 40 - HB2 GLN 17 16.85 +/- 0.91 0.001% * 0.2174% (0.09 10.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 PRO 68 14.92 +/- 0.91 0.001% * 0.0765% (0.32 1.00 0.02 0.02) = 0.000% HA VAL 42 - QB GLU- 15 13.87 +/- 1.55 0.002% * 0.0394% (0.16 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB2 GLN 17 14.42 +/- 0.52 0.001% * 0.0351% (0.15 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 GLN 17 16.72 +/- 1.20 0.001% * 0.0574% (0.24 1.00 0.02 0.02) = 0.000% HA PRO 58 - QB GLU- 15 15.77 +/- 0.72 0.001% * 0.0342% (0.14 1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 GLN 17 18.90 +/- 1.30 0.000% * 0.0579% (0.24 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 PRO 68 22.90 +/- 1.03 0.000% * 0.1441% (0.60 1.00 0.02 0.02) = 0.000% HA THR 46 - QB GLU- 15 20.27 +/- 0.89 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 = 0.184, support = 4.29, residual support = 83.3: * O T QG GLN 17 - HB2 GLN 17 2.39 +/- 0.09 98.222% * 64.0545% (0.18 10.00 4.31 83.73) = 99.449% kept T QG GLN 17 - QB GLU- 15 5.05 +/- 0.55 1.351% * 25.3366% (0.21 10.00 0.70 0.75) = 0.541% T HB VAL 70 - HB3 PRO 68 6.98 +/- 0.52 0.188% * 1.7565% (0.51 10.00 0.02 1.06) = 0.005% T QG GLN 17 - HB3 PRO 68 9.57 +/- 3.06 0.177% * 1.6071% (0.46 10.00 0.02 0.02) = 0.004% T HB VAL 70 - QB GLU- 15 9.65 +/- 1.74 0.043% * 0.7858% (0.23 10.00 0.02 0.02) = 0.001% T HB VAL 70 - HB2 GLN 17 11.39 +/- 1.08 0.010% * 0.7001% (0.20 10.00 0.02 0.02) = 0.000% T HG2 GLU- 100 - HB3 PRO 68 16.32 +/- 1.28 0.001% * 1.3604% (0.39 10.00 0.02 0.02) = 0.000% T HG2 GLU- 100 - QB GLU- 15 15.72 +/- 2.49 0.003% * 0.6086% (0.18 10.00 0.02 0.02) = 0.000% T HB2 GLU- 25 - QB GLU- 15 17.72 +/- 1.25 0.001% * 0.6086% (0.18 10.00 0.02 0.02) = 0.000% T HB2 GLU- 25 - HB2 GLN 17 19.45 +/- 0.52 0.000% * 0.5422% (0.16 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HB3 PRO 68 18.11 +/- 0.66 0.001% * 0.2084% (0.60 1.00 0.02 0.02) = 0.000% T HG2 GLU- 100 - HB2 GLN 17 21.56 +/- 1.27 0.000% * 0.5422% (0.16 10.00 0.02 0.02) = 0.000% T HB2 GLU- 25 - HB3 PRO 68 25.60 +/- 1.71 0.000% * 1.3604% (0.39 10.00 0.02 0.02) = 0.000% HB2 MET 96 - QB GLU- 15 16.97 +/- 1.51 0.001% * 0.0932% (0.27 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HB2 GLN 17 17.12 +/- 0.66 0.001% * 0.0831% (0.24 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 PRO 68 17.81 +/- 1.99 0.001% * 0.0717% (0.21 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 GLN 17 16.34 +/- 1.05 0.001% * 0.0475% (0.14 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QB GLU- 15 19.50 +/- 0.92 0.000% * 0.0533% (0.15 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 PRO 68 24.62 +/- 1.64 0.000% * 0.1191% (0.34 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QB GLU- 15 20.09 +/- 1.47 0.000% * 0.0321% (0.09 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 GLN 17 20.76 +/- 0.71 0.000% * 0.0286% (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 = 0.76, support = 4.27, residual support = 82.7: * O T HA GLN 17 - QG GLN 17 3.12 +/- 0.43 62.229% * 97.2434% (0.76 10.00 4.31 83.73) = 98.791% kept HA GLU- 15 - QG GLN 17 3.87 +/- 0.89 35.737% * 2.0698% (0.43 1.00 0.75 0.75) = 1.208% kept HA SER 13 - QG GLN 17 8.04 +/- 1.23 0.753% * 0.0551% (0.43 1.00 0.02 0.02) = 0.001% T HA GLN 17 - HB VAL 70 9.27 +/- 1.20 0.137% * 0.1992% (0.16 10.00 0.02 0.02) = 0.000% HA LEU 40 - HB VAL 70 7.02 +/- 0.54 0.659% * 0.0075% (0.06 1.00 0.02 32.65) = 0.000% HA VAL 42 - HB VAL 70 7.58 +/- 0.49 0.343% * 0.0121% (0.09 1.00 0.02 1.39) = 0.000% HA PRO 58 - QG GLN 17 11.56 +/- 1.23 0.025% * 0.0512% (0.40 1.00 0.02 0.02) = 0.000% HA VAL 42 - QG GLN 17 13.22 +/- 0.72 0.013% * 0.0590% (0.46 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB VAL 70 10.55 +/- 1.40 0.057% * 0.0113% (0.09 1.00 0.02 0.02) = 0.000% HA SER 37 - QG GLN 17 15.68 +/- 1.70 0.006% * 0.0972% (0.76 1.00 0.02 0.02) = 0.000% HA THR 46 - QG GLN 17 16.21 +/- 0.93 0.004% * 0.0964% (0.76 1.00 0.02 0.02) = 0.000% HA SER 37 - HB VAL 70 12.93 +/- 0.56 0.013% * 0.0199% (0.16 1.00 0.02 0.02) = 0.000% HA LEU 40 - QG GLN 17 14.76 +/- 1.20 0.007% * 0.0365% (0.29 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB VAL 70 13.18 +/- 0.63 0.012% * 0.0105% (0.08 1.00 0.02 0.02) = 0.000% HA SER 13 - HB VAL 70 16.64 +/- 2.05 0.004% * 0.0113% (0.09 1.00 0.02 0.02) = 0.000% HA THR 46 - HB VAL 70 18.28 +/- 0.74 0.002% * 0.0197% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.38 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 = 83.7: * O T HB2 GLN 17 - QG GLN 17 2.39 +/- 0.09 96.877% * 95.9708% (0.76 10.00 4.31 83.73) = 99.984% kept T QB GLU- 15 - QG GLN 17 5.05 +/- 0.55 1.328% * 0.9597% (0.76 10.00 0.02 0.75) = 0.014% T HB3 PRO 68 - QG GLN 17 9.57 +/- 3.06 0.175% * 0.7685% (0.61 10.00 0.02 0.02) = 0.001% HB ILE 19 - QG GLN 17 6.26 +/- 1.20 0.553% * 0.0543% (0.43 1.00 0.02 0.02) = 0.000% T HB3 PRO 68 - HB VAL 70 6.98 +/- 0.52 0.185% * 0.1574% (0.13 10.00 0.02 1.06) = 0.000% T QB GLU- 15 - HB VAL 70 9.65 +/- 1.74 0.042% * 0.1966% (0.16 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - HB VAL 70 6.58 +/- 1.41 0.686% * 0.0096% (0.08 1.00 0.02 1.06) = 0.000% T HB2 GLN 17 - HB VAL 70 11.39 +/- 1.08 0.010% * 0.1966% (0.16 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - QG GLN 17 10.39 +/- 2.14 0.036% * 0.0467% (0.37 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG GLN 17 10.04 +/- 1.77 0.032% * 0.0395% (0.31 1.00 0.02 0.02) = 0.000% T HB3 GLU- 25 - QG GLN 17 17.02 +/- 1.56 0.001% * 0.9078% (0.72 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - QG GLN 17 10.31 +/- 1.50 0.023% * 0.0168% (0.13 1.00 0.02 0.02) = 0.000% T HB3 GLU- 100 - HB VAL 70 13.45 +/- 1.15 0.005% * 0.0438% (0.03 10.00 0.02 0.02) = 0.000% HB ILE 19 - HB VAL 70 10.28 +/- 0.61 0.017% * 0.0111% (0.09 1.00 0.02 0.02) = 0.000% T HB3 GLU- 100 - QG GLN 17 19.70 +/- 1.51 0.000% * 0.2137% (0.17 10.00 0.02 0.02) = 0.000% HB ILE 119 - HB VAL 70 10.81 +/- 0.78 0.013% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% T HB3 GLU- 25 - HB VAL 70 21.69 +/- 0.57 0.000% * 0.1860% (0.15 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HB VAL 70 11.32 +/- 0.54 0.009% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HB VAL 70 13.21 +/- 0.81 0.004% * 0.0081% (0.06 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QG GLN 17 19.25 +/- 0.58 0.000% * 0.0621% (0.49 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HB VAL 70 15.14 +/- 0.81 0.002% * 0.0127% (0.10 1.00 0.02 0.02) = 0.000% HB ILE 119 - QG GLN 17 16.16 +/- 0.84 0.001% * 0.0168% (0.13 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - QG GLN 17 22.54 +/- 0.67 0.000% * 0.0951% (0.76 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB VAL 70 19.40 +/- 0.79 0.000% * 0.0195% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 2.45 A violated in 0 structures by 0.01 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 = 3.59, residual support = 78.5: * O T HB VAL 18 - HA VAL 18 2.59 +/- 0.29 99.774% * 99.6862% (1.00 10.00 3.59 78.49) = 100.000% kept HB2 LEU 67 - HA VAL 18 7.84 +/- 1.24 0.203% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HA VAL 18 11.90 +/- 1.02 0.015% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA VAL 18 14.35 +/- 0.54 0.005% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HA VAL 18 16.19 +/- 0.63 0.002% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA VAL 18 18.45 +/- 0.99 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 = 78.5: * O T QG1 VAL 18 - HA VAL 18 2.55 +/- 0.25 98.801% * 98.7319% (1.00 10.00 4.15 78.49) = 99.998% kept QD1 LEU 71 - HA VAL 18 6.23 +/- 1.36 0.950% * 0.0825% (0.84 1.00 0.02 0.02) = 0.001% T QG1 VAL 70 - HA VAL 18 8.80 +/- 0.57 0.072% * 0.9678% (0.98 10.00 0.02 0.02) = 0.001% HB3 LEU 63 - HA VAL 18 7.83 +/- 0.79 0.164% * 0.0678% (0.69 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HA VAL 18 11.99 +/- 1.06 0.011% * 0.0825% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA VAL 18 17.60 +/- 0.71 0.001% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HA VAL 18 16.86 +/- 0.48 0.001% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.02 A, kept. Peak 72 (0.75, 4.00, 62.64 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.15, residual support = 78.5: * O T QG2 VAL 18 - HA VAL 18 2.78 +/- 0.50 97.791% * 98.4101% (1.00 10.00 4.15 78.49) = 99.998% kept QD1 ILE 19 - HA VAL 18 5.80 +/- 0.27 1.967% * 0.0715% (0.73 1.00 0.02 22.68) = 0.001% T QG1 VAL 41 - HA VAL 18 11.16 +/- 0.54 0.036% * 0.7521% (0.76 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA VAL 18 9.18 +/- 0.64 0.124% * 0.0908% (0.92 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HA VAL 18 10.19 +/- 0.57 0.054% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - HA VAL 18 15.79 +/- 0.62 0.004% * 0.5572% (0.57 10.00 0.02 0.02) = 0.000% HG LEU 31 - HA VAL 18 12.34 +/- 0.88 0.024% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.15 A, kept. Peak 73 (4.00, 1.96, 32.56 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.59, residual support = 78.5: * O T HA VAL 18 - HB VAL 18 2.59 +/- 0.29 99.970% * 99.3791% (1.00 10.00 3.59 78.49) = 100.000% kept HA VAL 70 - HB VAL 18 10.89 +/- 1.13 0.019% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB VAL 18 14.86 +/- 1.05 0.003% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB VAL 18 16.04 +/- 0.79 0.002% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HB VAL 18 16.83 +/- 0.78 0.001% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HA SER 48 - HB VAL 18 16.63 +/- 0.72 0.002% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% HA GLN 32 - HB VAL 18 17.71 +/- 0.94 0.001% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB VAL 18 20.99 +/- 0.74 0.000% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB VAL 18 17.93 +/- 1.36 0.001% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB VAL 18 23.06 +/- 0.97 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.65 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 = 78.5: * O T QG1 VAL 18 - HB VAL 18 2.13 +/- 0.01 99.798% * 99.5994% (1.00 10.00 3.44 78.49) = 100.000% kept HB3 LEU 63 - HB VAL 18 7.46 +/- 1.33 0.102% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB VAL 18 7.87 +/- 1.68 0.078% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - HB VAL 18 9.51 +/- 1.10 0.016% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB VAL 18 11.68 +/- 1.34 0.005% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB VAL 18 18.05 +/- 1.52 0.000% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB VAL 18 16.20 +/- 0.82 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 = 78.5: * O T QG2 VAL 18 - HB VAL 18 2.12 +/- 0.01 99.909% * 98.4101% (1.00 10.00 3.26 78.49) = 100.000% kept QD1 ILE 19 - HB VAL 18 7.35 +/- 0.21 0.058% * 0.0715% (0.73 1.00 0.02 22.68) = 0.000% T QG1 VAL 41 - HB VAL 18 12.36 +/- 1.17 0.003% * 0.7521% (0.76 10.00 0.02 0.02) = 0.000% QG2 THR 46 - HB VAL 18 9.30 +/- 0.58 0.015% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HB VAL 18 9.85 +/- 1.26 0.013% * 0.0908% (0.92 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - HB VAL 18 16.42 +/- 1.22 0.001% * 0.5572% (0.57 10.00 0.02 0.02) = 0.000% HG LEU 31 - HB VAL 18 13.77 +/- 1.34 0.002% * 0.0219% (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 77 (4.00, 0.86, 22.91 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.15, residual support = 78.5: * O T HA VAL 18 - QG1 VAL 18 2.55 +/- 0.25 99.916% * 97.2871% (1.00 10.00 4.15 78.49) = 100.000% kept T HA VAL 70 - QG1 VAL 18 9.41 +/- 1.09 0.042% * 0.6683% (0.69 10.00 0.02 0.02) = 0.000% T HA SER 48 - QG1 VAL 18 12.60 +/- 0.70 0.010% * 0.7064% (0.73 10.00 0.02 0.02) = 0.000% T HB2 SER 82 - QG1 VAL 18 15.72 +/- 0.69 0.002% * 0.9643% (0.99 10.00 0.02 0.02) = 0.000% HA GLU- 29 - QG1 VAL 18 12.85 +/- 0.69 0.007% * 0.0971% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG1 VAL 18 12.84 +/- 0.85 0.006% * 0.0920% (0.95 1.00 0.02 0.02) = 0.000% HA GLN 116 - QG1 VAL 18 12.88 +/- 0.76 0.007% * 0.0668% (0.69 1.00 0.02 0.02) = 0.000% HA GLN 32 - QG1 VAL 18 13.85 +/- 0.99 0.004% * 0.0436% (0.45 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QG1 VAL 18 14.07 +/- 1.09 0.005% * 0.0270% (0.28 1.00 0.02 0.02) = 0.000% HA ALA 88 - QG1 VAL 18 17.62 +/- 0.74 0.001% * 0.0474% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.23 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 = 78.5: * O T HB VAL 18 - QG1 VAL 18 2.13 +/- 0.01 99.932% * 99.6862% (1.00 10.00 3.44 78.49) = 100.000% kept HB2 LEU 67 - QG1 VAL 18 8.12 +/- 1.12 0.050% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QG1 VAL 18 10.71 +/- 0.59 0.007% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG1 VAL 18 11.03 +/- 1.33 0.007% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QG1 VAL 18 13.36 +/- 0.86 0.002% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QG1 VAL 18 12.30 +/- 0.73 0.003% * 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 = 78.5: * O T QG2 VAL 18 - QG1 VAL 18 2.03 +/- 0.07 99.539% * 98.4101% (1.00 10.00 4.00 78.49) = 100.000% kept QD1 ILE 19 - QG1 VAL 18 5.47 +/- 0.10 0.264% * 0.0715% (0.73 1.00 0.02 22.68) = 0.000% QG2 THR 46 - QG1 VAL 18 6.55 +/- 0.49 0.103% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% T QG1 VAL 41 - QG1 VAL 18 9.80 +/- 1.02 0.009% * 0.7521% (0.76 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - QG1 VAL 18 7.19 +/- 1.06 0.075% * 0.0908% (0.92 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - QG1 VAL 18 13.47 +/- 1.04 0.001% * 0.5572% (0.57 10.00 0.02 0.02) = 0.000% HG LEU 31 - QG1 VAL 18 10.22 +/- 1.20 0.008% * 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 = 78.5: * O T HA VAL 18 - QG2 VAL 18 2.78 +/- 0.50 97.279% * 97.9277% (1.00 10.00 4.15 78.49) = 99.998% kept HA VAL 70 - QG1 VAL 41 6.31 +/- 0.26 1.035% * 0.0514% (0.52 1.00 0.02 2.72) = 0.001% HA GLN 32 - QG1 VAL 41 6.46 +/- 0.66 0.967% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% T HA VAL 18 - QG1 VAL 41 11.16 +/- 0.54 0.036% * 0.7484% (0.76 10.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG1 VAL 41 7.50 +/- 0.35 0.346% * 0.0708% (0.72 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QG1 VAL 41 9.83 +/- 0.49 0.074% * 0.0747% (0.76 1.00 0.02 0.02) = 0.000% HA VAL 70 - QG2 VAL 18 9.77 +/- 0.78 0.061% * 0.0673% (0.69 1.00 0.02 0.02) = 0.000% HA GLN 116 - QG2 VAL 18 12.12 +/- 0.73 0.018% * 0.0673% (0.69 1.00 0.02 0.02) = 0.000% HA SER 48 - QG2 VAL 18 13.09 +/- 0.85 0.016% * 0.0711% (0.73 1.00 0.02 0.02) = 0.000% HA VAL 70 - QD2 LEU 104 9.63 +/- 0.41 0.082% * 0.0103% (0.11 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG2 VAL 18 14.13 +/- 0.52 0.008% * 0.0926% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QG2 VAL 18 14.56 +/- 0.48 0.007% * 0.0977% (1.00 1.00 0.02 0.02) = 0.000% T HA VAL 18 - QD2 LEU 104 15.79 +/- 0.62 0.004% * 0.1505% (0.15 10.00 0.02 0.02) = 0.000% HB2 SER 82 - QG1 VAL 41 15.44 +/- 0.99 0.005% * 0.0742% (0.76 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QG2 VAL 18 17.47 +/- 0.85 0.003% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QG2 VAL 18 14.15 +/- 1.13 0.009% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% HA GLN 116 - QG1 VAL 41 15.77 +/- 0.47 0.004% * 0.0514% (0.52 1.00 0.02 0.02) = 0.000% HA GLN 32 - QG2 VAL 18 15.40 +/- 0.38 0.005% * 0.0439% (0.45 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QD2 LEU 104 14.22 +/- 0.49 0.008% * 0.0142% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 88 - QG1 VAL 41 16.82 +/- 0.42 0.003% * 0.0364% (0.37 1.00 0.02 0.02) = 0.000% HA GLN 116 - QD2 LEU 104 14.01 +/- 0.34 0.008% * 0.0103% (0.11 1.00 0.02 0.02) = 0.000% HA GLN 32 - QD2 LEU 104 13.19 +/- 0.84 0.012% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HA ALA 88 - QG2 VAL 18 19.01 +/- 0.65 0.001% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QD2 LEU 104 16.87 +/- 0.62 0.003% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HA SER 48 - QG1 VAL 41 20.93 +/- 0.41 0.001% * 0.0543% (0.55 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QG1 VAL 41 20.87 +/- 0.80 0.001% * 0.0208% (0.21 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QD2 LEU 104 20.11 +/- 0.97 0.001% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 88 - QD2 LEU 104 18.64 +/- 0.53 0.002% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HA SER 48 - QD2 LEU 104 24.16 +/- 0.35 0.000% * 0.0109% (0.11 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD2 LEU 104 22.00 +/- 0.65 0.001% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.16 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 = 78.5: * O T HB VAL 18 - QG2 VAL 18 2.12 +/- 0.01 99.343% * 98.5012% (1.00 10.00 3.26 78.49) = 100.000% kept HB2 LEU 40 - QG1 VAL 41 5.18 +/- 0.11 0.462% * 0.0257% (0.26 1.00 0.02 19.09) = 0.000% HB2 LEU 67 - QG2 VAL 18 7.48 +/- 1.11 0.076% * 0.0883% (0.90 1.00 0.02 0.02) = 0.000% T HB VAL 18 - QG1 VAL 41 12.36 +/- 1.17 0.003% * 0.7528% (0.76 10.00 0.02 0.02) = 0.000% HG3 PRO 58 - QG2 VAL 18 9.52 +/- 0.45 0.013% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HB2 LEU 67 - QG1 VAL 41 10.57 +/- 1.13 0.008% * 0.0675% (0.69 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QD2 LEU 104 7.12 +/- 0.56 0.080% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QG2 VAL 18 12.83 +/- 0.77 0.002% * 0.0883% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG2 VAL 18 11.51 +/- 1.10 0.005% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QG2 VAL 18 12.00 +/- 0.45 0.003% * 0.0518% (0.53 1.00 0.02 0.02) = 0.000% T HB VAL 18 - QD2 LEU 104 16.42 +/- 1.22 0.001% * 0.1514% (0.15 10.00 0.02 0.02) = 0.000% HB2 LEU 67 - QD2 LEU 104 12.85 +/- 2.17 0.003% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QG1 VAL 41 15.60 +/- 0.75 0.001% * 0.0396% (0.40 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QD2 LEU 104 14.40 +/- 0.57 0.001% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QG1 VAL 41 18.95 +/- 0.26 0.000% * 0.0366% (0.37 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QG1 VAL 41 22.08 +/- 0.49 0.000% * 0.0675% (0.69 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QD2 LEU 104 19.68 +/- 0.36 0.000% * 0.0074% (0.07 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD2 LEU 104 23.33 +/- 0.44 0.000% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.71 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 = 0.988, support = 4.02, residual support = 80.2: * O T QG1 VAL 18 - QG2 VAL 18 2.03 +/- 0.07 84.604% * 90.9635% (1.00 10.00 4.00 78.49) = 98.756% kept O T HB3 LEU 104 - QD2 LEU 104 2.77 +/- 0.19 14.234% * 6.8036% (0.07 10.00 5.35 215.37) = 1.243% kept QD1 LEU 71 - QG1 VAL 41 4.82 +/- 0.70 0.767% * 0.0581% (0.64 1.00 0.02 3.93) = 0.001% T HB3 LEU 104 - QG1 VAL 41 7.91 +/- 0.29 0.025% * 0.3384% (0.37 10.00 0.02 0.02) = 0.000% HB3 LEU 63 - QG2 VAL 18 6.39 +/- 0.76 0.122% * 0.0625% (0.69 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QG1 VAL 41 6.43 +/- 0.31 0.089% * 0.0681% (0.75 1.00 0.02 2.72) = 0.000% T QG1 VAL 18 - QG1 VAL 41 9.80 +/- 1.02 0.008% * 0.6952% (0.76 10.00 0.02 0.02) = 0.000% QD1 LEU 71 - QG2 VAL 18 7.15 +/- 0.89 0.060% * 0.0760% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QG2 VAL 18 8.40 +/- 0.72 0.021% * 0.0892% (0.98 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG2 VAL 18 9.86 +/- 0.98 0.008% * 0.0760% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD2 LEU 104 7.64 +/- 0.45 0.032% * 0.0137% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QG1 VAL 41 10.31 +/- 0.49 0.005% * 0.0478% (0.52 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QG2 VAL 18 15.42 +/- 0.79 0.000% * 0.4428% (0.49 10.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG1 VAL 41 11.09 +/- 0.85 0.003% * 0.0581% (0.64 1.00 0.02 0.02) = 0.000% T QG1 VAL 18 - QD2 LEU 104 13.47 +/- 1.04 0.001% * 0.1398% (0.15 10.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD2 LEU 104 9.84 +/- 0.73 0.007% * 0.0117% (0.13 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 104 10.14 +/- 0.77 0.006% * 0.0117% (0.13 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 104 11.81 +/- 0.53 0.002% * 0.0096% (0.11 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QG2 VAL 18 13.24 +/- 0.46 0.001% * 0.0180% (0.20 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QG1 VAL 41 12.98 +/- 0.31 0.001% * 0.0138% (0.15 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QD2 LEU 104 12.26 +/- 0.22 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 = 170.9: * O T HB ILE 19 - HA ILE 19 2.94 +/- 0.06 97.849% * 98.7896% (1.00 10.00 5.75 170.88) = 99.999% kept HB2 GLN 17 - HA ILE 19 5.68 +/- 0.16 1.928% * 0.0559% (0.57 1.00 0.02 0.02) = 0.001% QB GLU- 15 - HA ILE 19 8.41 +/- 0.36 0.187% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% T HB3 GLU- 25 - HA ILE 19 14.10 +/- 0.62 0.008% * 0.7550% (0.76 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA ILE 19 14.76 +/- 1.07 0.007% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA ILE 19 14.04 +/- 2.39 0.015% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA ILE 19 17.12 +/- 0.74 0.003% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA ILE 19 20.41 +/- 0.47 0.001% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HA ILE 19 19.36 +/- 0.61 0.001% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA ILE 19 23.98 +/- 0.39 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 = 170.9: * O T HG12 ILE 19 - HA ILE 19 2.62 +/- 0.60 98.240% * 98.1529% (1.00 10.00 6.31 170.88) = 99.997% kept T HG LEU 73 - HA ILE 19 7.06 +/- 0.45 0.505% * 0.3348% (0.34 10.00 0.02 4.47) = 0.002% HB3 LYS+ 74 - HA ILE 19 6.07 +/- 0.27 1.073% * 0.0556% (0.57 1.00 0.02 8.25) = 0.001% T HG LEU 80 - HA ILE 19 12.60 +/- 1.07 0.013% * 0.9621% (0.98 10.00 0.02 0.02) = 0.000% QB ALA 61 - HA ILE 19 8.94 +/- 0.69 0.116% * 0.0851% (0.87 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA ILE 19 12.51 +/- 1.05 0.020% * 0.0713% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA ILE 19 13.28 +/- 0.96 0.013% * 0.0750% (0.76 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HA ILE 19 13.70 +/- 0.64 0.010% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA ILE 19 16.80 +/- 0.45 0.003% * 0.0973% (0.99 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA ILE 19 15.10 +/- 0.62 0.005% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ILE 19 23.08 +/- 0.93 0.000% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ILE 19 23.17 +/- 1.11 0.000% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 88 (1.25, 4.18, 60.49 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 170.9: * O T HG13 ILE 19 - HA ILE 19 2.84 +/- 0.68 99.343% * 98.2804% (1.00 10.00 5.75 170.88) = 99.998% kept T HG LEU 71 - HA ILE 19 9.33 +/- 0.99 0.122% * 0.8814% (0.90 10.00 0.02 0.02) = 0.001% HG2 LYS+ 74 - HA ILE 19 8.31 +/- 0.61 0.377% * 0.0907% (0.92 1.00 0.02 8.25) = 0.000% T QG2 ILE 56 - HA ILE 19 12.85 +/- 0.86 0.024% * 0.3689% (0.38 10.00 0.02 0.02) = 0.000% QG2 THR 39 - HA ILE 19 10.71 +/- 0.77 0.058% * 0.0821% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 34 - HA ILE 19 10.46 +/- 0.48 0.067% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA ILE 19 17.88 +/- 0.41 0.003% * 0.0821% (0.84 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA ILE 19 19.10 +/- 1.20 0.002% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ILE 19 20.36 +/- 0.88 0.001% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HA ILE 19 19.21 +/- 0.89 0.002% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HA ILE 19 24.20 +/- 0.30 0.000% * 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 = 0.995, support = 4.73, residual support = 168.4: * T QD1 ILE 19 - HA ILE 19 3.06 +/- 0.14 91.063% * 84.6151% (1.00 10.00 4.73 170.88) = 98.312% kept QG2 VAL 18 - HA ILE 19 4.88 +/- 0.60 8.733% * 15.1486% (0.73 1.00 4.93 22.68) = 1.688% kept QG2 THR 46 - HA ILE 19 9.91 +/- 0.55 0.087% * 0.0707% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA ILE 19 10.02 +/- 0.74 0.084% * 0.0412% (0.49 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HA ILE 19 12.42 +/- 0.60 0.021% * 0.0261% (0.31 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HA ILE 19 18.05 +/- 0.57 0.002% * 0.0817% (0.97 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - HA ILE 19 14.15 +/- 0.77 0.010% * 0.0167% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.20 A, kept. Peak 90 (4.18, 2.00, 37.78 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 170.9: * O T HA ILE 19 - HB ILE 19 2.94 +/- 0.06 99.851% * 98.6066% (1.00 10.00 5.75 170.88) = 100.000% kept T HA GLU- 25 - HB ILE 19 13.07 +/- 0.49 0.014% * 0.9103% (0.92 10.00 0.02 0.02) = 0.000% HA THR 26 - HB ILE 19 9.03 +/- 0.51 0.131% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% T HA SER 82 - HB ILE 19 19.02 +/- 0.42 0.001% * 0.3701% (0.38 10.00 0.02 0.02) = 0.000% HA CYS 53 - HB ILE 19 17.20 +/- 1.02 0.003% * 0.0884% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.82 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 = 0.993, support = 5.26, residual support = 169.1: * O T HG12 ILE 19 - HB ILE 19 2.61 +/- 0.31 93.332% * 84.0131% (1.00 10.00 5.31 170.88) = 98.902% kept T HG LEU 73 - HB ILE 19 4.40 +/- 0.51 6.153% * 14.1434% (0.34 10.00 0.99 4.47) = 1.098% kept HB3 LYS+ 74 - HB ILE 19 6.73 +/- 0.25 0.412% * 0.0476% (0.57 1.00 0.02 8.25) = 0.000% T HG LEU 80 - HB ILE 19 11.80 +/- 1.04 0.016% * 0.8235% (0.98 10.00 0.02 0.02) = 0.000% T HB3 LEU 67 - HB ILE 19 11.41 +/- 0.83 0.016% * 0.6101% (0.73 10.00 0.02 0.02) = 0.000% QB ALA 61 - HB ILE 19 9.78 +/- 0.53 0.045% * 0.0729% (0.87 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HB ILE 19 12.71 +/- 0.78 0.009% * 0.0642% (0.76 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HB ILE 19 13.52 +/- 0.72 0.006% * 0.0442% (0.53 1.00 0.02 0.02) = 0.000% QB LEU 98 - HB ILE 19 12.66 +/- 0.67 0.009% * 0.0259% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 110 - HB ILE 19 16.66 +/- 0.44 0.002% * 0.0833% (0.99 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HB ILE 19 21.23 +/- 1.09 0.000% * 0.0510% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HB ILE 19 20.38 +/- 1.13 0.001% * 0.0209% (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 = 170.9: * O T HG13 ILE 19 - HB ILE 19 2.45 +/- 0.28 98.813% * 97.6364% (1.00 10.00 5.00 170.88) = 99.991% kept T HG LEU 71 - HB ILE 19 6.59 +/- 0.98 0.921% * 0.8756% (0.90 10.00 0.02 0.02) = 0.008% T HG2 LYS+ 74 - HB ILE 19 8.58 +/- 0.64 0.067% * 0.9013% (0.92 10.00 0.02 8.25) = 0.001% QG2 THR 39 - HB ILE 19 8.75 +/- 0.77 0.078% * 0.0816% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 34 - HB ILE 19 8.05 +/- 0.46 0.111% * 0.0217% (0.22 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HB ILE 19 12.85 +/- 0.89 0.006% * 0.0366% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB ILE 19 16.46 +/- 1.23 0.001% * 0.0924% (0.95 1.00 0.02 0.02) = 0.000% QB ALA 91 - HB ILE 19 17.60 +/- 0.29 0.001% * 0.0816% (0.84 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB ILE 19 17.71 +/- 0.77 0.001% * 0.0553% (0.57 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HB ILE 19 23.59 +/- 0.49 0.000% * 0.1932% (0.20 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB ILE 19 17.90 +/- 0.84 0.001% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.36 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 = 170.9: * O T QD1 ILE 19 - HB ILE 19 2.94 +/- 0.10 97.375% * 99.6493% (1.00 10.00 3.99 170.88) = 99.998% kept QG2 VAL 18 - HB ILE 19 5.60 +/- 0.26 2.156% * 0.0724% (0.73 1.00 0.02 22.68) = 0.002% QG1 VAL 43 - HB ILE 19 8.02 +/- 0.73 0.316% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HB ILE 19 10.38 +/- 0.49 0.053% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HB ILE 19 10.04 +/- 0.62 0.071% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - HB ILE 19 12.08 +/- 0.84 0.024% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HB ILE 19 15.90 +/- 0.67 0.004% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.26 A, kept. Peak 95 (4.18, 1.42, 27.25 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 170.9: * O T HA ILE 19 - HG12 ILE 19 2.62 +/- 0.60 98.056% * 98.8520% (1.00 10.00 6.31 170.88) = 99.998% kept T HA ILE 19 - HG LEU 73 7.06 +/- 0.45 0.504% * 0.3228% (0.33 10.00 0.02 4.47) = 0.002% HA SER 82 - HG LEU 80 7.51 +/- 1.15 0.954% * 0.0152% (0.15 1.00 0.02 0.56) = 0.000% HA GLU- 25 - HG LEU 80 8.66 +/- 0.50 0.150% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% T HA ILE 19 - HG LEU 80 12.60 +/- 1.07 0.013% * 0.4055% (0.41 10.00 0.02 0.02) = 0.000% HA THR 26 - HG12 ILE 19 9.73 +/- 0.65 0.101% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HA THR 26 - HG LEU 80 9.23 +/- 0.64 0.096% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HA GLU- 25 - HG12 ILE 19 14.16 +/- 0.64 0.009% * 0.0913% (0.92 1.00 0.02 0.02) = 0.000% HA THR 26 - HG LEU 73 9.27 +/- 0.47 0.087% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HA GLU- 25 - HG LEU 73 12.06 +/- 0.41 0.018% * 0.0298% (0.30 1.00 0.02 0.02) = 0.000% HA CYS 53 - HG LEU 80 15.97 +/- 1.01 0.003% * 0.0364% (0.37 1.00 0.02 0.02) = 0.000% HA CYS 53 - HG12 ILE 19 18.82 +/- 1.06 0.001% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% HA CYS 53 - HG LEU 73 16.45 +/- 0.92 0.003% * 0.0290% (0.29 1.00 0.02 0.02) = 0.000% HA SER 82 - HG LEU 73 16.98 +/- 0.58 0.003% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% HA SER 82 - HG12 ILE 19 20.88 +/- 0.63 0.001% * 0.0371% (0.38 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 = 170.8: * O T HB ILE 19 - HG12 ILE 19 2.61 +/- 0.31 92.470% * 98.3572% (1.00 10.00 5.31 170.88) = 99.978% kept T HB ILE 19 - HG LEU 73 4.40 +/- 0.51 6.080% * 0.3212% (0.33 10.00 0.02 4.47) = 0.021% HB2 GLN 17 - HG12 ILE 19 6.42 +/- 0.88 0.875% * 0.0557% (0.57 1.00 0.02 0.02) = 0.001% QB GLU- 15 - HG12 ILE 19 6.79 +/- 0.65 0.398% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% T HB ILE 19 - HG LEU 80 11.80 +/- 1.04 0.016% * 0.4034% (0.41 10.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG LEU 80 9.49 +/- 0.55 0.052% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG12 ILE 19 13.87 +/- 1.18 0.006% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG LEU 73 10.56 +/- 1.31 0.033% * 0.0182% (0.18 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG LEU 73 10.85 +/- 0.56 0.022% * 0.0182% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG12 ILE 19 13.91 +/- 0.88 0.005% * 0.0752% (0.76 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG12 ILE 19 12.95 +/- 2.46 0.016% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG LEU 73 12.98 +/- 0.56 0.008% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 73 14.44 +/- 0.89 0.004% * 0.0318% (0.32 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 73 16.94 +/- 0.67 0.001% * 0.0318% (0.32 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG12 ILE 19 18.76 +/- 0.91 0.001% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG12 ILE 19 21.11 +/- 0.58 0.000% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG LEU 73 14.08 +/- 1.01 0.005% * 0.0072% (0.07 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG LEU 80 17.55 +/- 1.11 0.001% * 0.0228% (0.23 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 80 19.49 +/- 0.94 0.001% * 0.0400% (0.41 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG LEU 80 18.42 +/- 1.53 0.001% * 0.0228% (0.23 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HG LEU 73 16.82 +/- 0.81 0.002% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HG12 ILE 19 20.46 +/- 0.64 0.000% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 73 17.98 +/- 0.41 0.001% * 0.0132% (0.13 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HG LEU 80 20.03 +/- 1.25 0.001% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 80 24.11 +/- 1.36 0.000% * 0.0400% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 80 21.35 +/- 1.12 0.000% * 0.0166% (0.17 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG12 ILE 19 25.10 +/- 0.43 0.000% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG LEU 73 20.90 +/- 0.62 0.000% * 0.0156% (0.16 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG LEU 80 22.74 +/- 1.02 0.000% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG LEU 80 23.84 +/- 1.73 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.11 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 = 170.9: * O T HG13 ILE 19 - HG12 ILE 19 1.75 +/- 0.00 99.026% * 96.9096% (1.00 10.00 5.31 170.88) = 99.997% kept T HG LEU 71 - HG LEU 73 4.89 +/- 0.97 0.717% * 0.2838% (0.29 10.00 0.02 0.02) = 0.002% T HG LEU 71 - HG12 ILE 19 7.63 +/- 1.54 0.045% * 0.8691% (0.90 10.00 0.02 0.02) = 0.000% T HG13 ILE 19 - HG LEU 73 6.38 +/- 0.81 0.058% * 0.3165% (0.33 10.00 0.02 4.47) = 0.000% QB ALA 34 - HG LEU 73 5.65 +/- 0.32 0.095% * 0.0070% (0.07 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HG12 ILE 19 9.16 +/- 1.09 0.007% * 0.0809% (0.84 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HG LEU 73 7.71 +/- 0.51 0.015% * 0.0264% (0.27 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HG LEU 80 9.19 +/- 1.15 0.007% * 0.0367% (0.38 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HG12 ILE 19 10.31 +/- 0.73 0.003% * 0.0895% (0.92 1.00 0.02 8.25) = 0.000% HG2 LYS+ 74 - HG LEU 73 8.62 +/- 0.67 0.008% * 0.0292% (0.30 1.00 0.02 41.69) = 0.000% T HG13 ILE 19 - HG LEU 80 13.63 +/- 1.08 0.001% * 0.3975% (0.41 10.00 0.02 0.02) = 0.000% QB ALA 34 - HG12 ILE 19 9.09 +/- 1.01 0.007% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% T HG LEU 71 - HG LEU 80 14.49 +/- 1.39 0.000% * 0.3565% (0.37 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG LEU 80 9.45 +/- 1.22 0.006% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG LEU 80 11.25 +/- 0.73 0.002% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG LEU 73 13.30 +/- 1.02 0.001% * 0.0299% (0.31 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HG12 ILE 19 14.29 +/- 0.94 0.000% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HG LEU 73 11.97 +/- 1.05 0.001% * 0.0119% (0.12 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HG LEU 80 12.79 +/- 1.47 0.001% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG12 ILE 19 17.74 +/- 1.33 0.000% * 0.0917% (0.95 1.00 0.02 0.02) = 0.000% QB ALA 34 - HG LEU 80 12.67 +/- 0.82 0.001% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HG LEU 80 16.17 +/- 0.81 0.000% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG12 ILE 19 18.29 +/- 1.42 0.000% * 0.0549% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG LEU 73 15.97 +/- 0.56 0.000% * 0.0264% (0.27 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG12 ILE 19 19.29 +/- 0.31 0.000% * 0.0809% (0.84 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG LEU 73 15.51 +/- 0.53 0.000% * 0.0179% (0.18 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG LEU 73 14.80 +/- 0.86 0.000% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG LEU 80 21.53 +/- 1.31 0.000% * 0.0376% (0.39 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG12 ILE 19 20.20 +/- 0.89 0.000% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG LEU 80 23.45 +/- 0.82 0.000% * 0.0225% (0.23 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG LEU 80 21.97 +/- 0.85 0.000% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG12 ILE 19 25.52 +/- 0.33 0.000% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG LEU 73 21.36 +/- 0.51 0.000% * 0.0063% (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 99 (0.74, 1.42, 27.25 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 4.11, residual support = 170.9: * O T QD1 ILE 19 - HG12 ILE 19 2.16 +/- 0.00 94.779% * 98.4260% (1.00 10.00 4.11 170.88) = 99.998% kept T QD1 ILE 19 - HG LEU 73 5.78 +/- 0.51 0.303% * 0.3214% (0.33 10.00 0.02 4.47) = 0.001% QG1 VAL 43 - HG LEU 73 4.37 +/- 0.81 4.333% * 0.0156% (0.16 1.00 0.02 8.24) = 0.001% QG2 VAL 18 - HG12 ILE 19 6.12 +/- 0.64 0.242% * 0.0715% (0.73 1.00 0.02 22.68) = 0.000% T QD1 ILE 19 - HG LEU 80 10.62 +/- 1.03 0.008% * 0.4037% (0.41 10.00 0.02 0.02) = 0.000% QG2 VAL 18 - HG LEU 73 7.21 +/- 0.39 0.074% * 0.0233% (0.24 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 80 7.85 +/- 0.68 0.049% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HG LEU 73 6.94 +/- 0.58 0.096% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HG LEU 80 8.11 +/- 0.89 0.042% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HG12 ILE 19 9.95 +/- 0.96 0.012% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HG12 ILE 19 11.72 +/- 0.56 0.004% * 0.0822% (0.84 1.00 0.02 0.02) = 0.000% T QD1 LEU 98 - HG LEU 80 11.91 +/- 0.91 0.004% * 0.0799% (0.08 10.00 0.02 0.02) = 0.000% T QD1 LEU 98 - HG12 ILE 19 13.89 +/- 1.02 0.001% * 0.1948% (0.20 10.00 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 73 10.27 +/- 0.40 0.008% * 0.0268% (0.27 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - HG LEU 73 8.49 +/- 0.81 0.031% * 0.0064% (0.06 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HG12 ILE 19 11.37 +/- 1.04 0.005% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HG LEU 80 12.24 +/- 0.93 0.003% * 0.0293% (0.30 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HG LEU 73 12.73 +/- 0.60 0.002% * 0.0310% (0.32 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HG12 ILE 19 17.32 +/- 0.81 0.000% * 0.0950% (0.97 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HG LEU 80 13.01 +/- 0.92 0.002% * 0.0125% (0.13 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HG LEU 80 18.06 +/- 0.92 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 = 170.9: * O T HA ILE 19 - HG13 ILE 19 2.84 +/- 0.68 99.645% * 98.6722% (1.00 10.00 5.75 170.88) = 100.000% kept T HA ILE 19 - HG LEU 71 9.33 +/- 0.99 0.122% * 0.1414% (0.14 10.00 0.02 0.02) = 0.000% HA THR 26 - HG13 ILE 19 9.61 +/- 0.42 0.126% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% T HA CYS 53 - HG13 ILE 19 18.87 +/- 1.04 0.002% * 0.8849% (0.90 10.00 0.02 0.02) = 0.000% HA GLU- 25 - HG13 ILE 19 14.03 +/- 0.38 0.013% * 0.0911% (0.92 1.00 0.02 0.02) = 0.000% HA THR 26 - HG LEU 71 10.71 +/- 0.80 0.072% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HA GLU- 25 - HG LEU 71 13.69 +/- 0.80 0.016% * 0.0131% (0.13 1.00 0.02 0.02) = 0.000% T HA CYS 53 - HG LEU 71 20.63 +/- 1.35 0.001% * 0.1268% (0.13 10.00 0.02 0.02) = 0.000% HA SER 82 - HG13 ILE 19 20.81 +/- 0.50 0.001% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HA SER 82 - HG LEU 71 20.60 +/- 1.03 0.001% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.55 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 = 170.9: * O T HB ILE 19 - HG13 ILE 19 2.45 +/- 0.28 98.083% * 98.7569% (1.00 10.00 5.00 170.88) = 99.998% kept T HB ILE 19 - HG LEU 71 6.59 +/- 0.98 0.904% * 0.1416% (0.14 10.00 0.02 0.02) = 0.001% HB2 GLN 17 - HG13 ILE 19 6.63 +/- 0.66 0.471% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG13 ILE 19 6.77 +/- 0.79 0.282% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG LEU 71 8.74 +/- 1.95 0.211% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG13 ILE 19 13.76 +/- 1.30 0.004% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG13 ILE 19 13.83 +/- 0.79 0.004% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG13 ILE 19 12.87 +/- 2.53 0.008% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG LEU 71 12.10 +/- 1.12 0.014% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 71 12.93 +/- 0.89 0.006% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG13 ILE 19 25.02 +/- 0.57 0.000% * 0.4807% (0.49 10.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG LEU 71 14.62 +/- 0.94 0.003% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG13 ILE 19 21.01 +/- 0.65 0.000% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG LEU 71 12.34 +/- 0.88 0.008% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG13 ILE 19 18.84 +/- 0.70 0.001% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HG13 ILE 19 20.38 +/- 0.70 0.000% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG LEU 71 23.76 +/- 0.75 0.000% * 0.0689% (0.07 10.00 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 71 19.07 +/- 0.83 0.001% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HG LEU 71 19.62 +/- 1.07 0.001% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 71 20.99 +/- 0.85 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 = 170.9: * O T HG12 ILE 19 - HG13 ILE 19 1.75 +/- 0.00 99.149% * 97.7565% (1.00 10.00 5.31 170.88) = 99.999% kept T HG LEU 73 - HG LEU 71 4.89 +/- 0.97 0.718% * 0.0478% (0.05 10.00 0.02 0.02) = 0.000% T HG LEU 73 - HG13 ILE 19 6.38 +/- 0.81 0.058% * 0.3335% (0.34 10.00 0.02 4.47) = 0.000% T HG12 ILE 19 - HG LEU 71 7.63 +/- 1.54 0.045% * 0.1401% (0.14 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG13 ILE 19 8.27 +/- 0.31 0.009% * 0.0553% (0.57 1.00 0.02 8.25) = 0.000% T HG LEU 80 - HG13 ILE 19 13.63 +/- 1.08 0.001% * 0.9582% (0.98 10.00 0.02 0.02) = 0.000% QB ALA 61 - HG13 ILE 19 10.36 +/- 0.65 0.003% * 0.0848% (0.87 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG13 ILE 19 11.47 +/- 1.12 0.002% * 0.0710% (0.73 1.00 0.02 0.02) = 0.000% T HG LEU 80 - HG LEU 71 14.49 +/- 1.39 0.000% * 0.1374% (0.14 10.00 0.02 0.02) = 0.000% QB LEU 98 - HG LEU 71 8.65 +/- 0.89 0.008% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG LEU 71 10.17 +/- 0.70 0.003% * 0.0102% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HG13 ILE 19 14.47 +/- 0.80 0.000% * 0.0747% (0.76 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HG13 ILE 19 13.80 +/- 0.69 0.000% * 0.0514% (0.53 1.00 0.02 0.02) = 0.000% QB LEU 98 - HG13 ILE 19 14.12 +/- 0.83 0.000% * 0.0302% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG LEU 71 12.13 +/- 0.90 0.001% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG13 ILE 19 18.19 +/- 0.46 0.000% * 0.0969% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 61 - HG LEU 71 13.11 +/- 0.68 0.001% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HG LEU 71 14.11 +/- 0.92 0.000% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HG LEU 71 15.67 +/- 1.24 0.000% * 0.0107% (0.11 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HG13 ILE 19 22.60 +/- 1.26 0.000% * 0.0593% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HG LEU 71 14.98 +/- 1.72 0.000% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG LEU 71 18.62 +/- 0.81 0.000% * 0.0139% (0.14 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HG LEU 71 18.32 +/- 1.48 0.000% * 0.0085% (0.09 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HG13 ILE 19 21.75 +/- 1.40 0.000% * 0.0244% (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 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 = 170.9: * O T QD1 ILE 19 - HG13 ILE 19 2.16 +/- 0.00 98.865% * 99.4572% (1.00 10.00 3.99 170.88) = 100.000% kept T QD1 ILE 19 - HG LEU 71 6.61 +/- 0.87 0.173% * 0.1426% (0.14 10.00 0.02 0.02) = 0.000% QG2 VAL 18 - HG13 ILE 19 6.24 +/- 0.39 0.188% * 0.0722% (0.73 1.00 0.02 22.68) = 0.000% QG1 VAL 41 - HG LEU 71 5.40 +/- 0.77 0.596% * 0.0044% (0.04 1.00 0.02 3.93) = 0.000% QG1 VAL 43 - HG LEU 71 6.88 +/- 0.64 0.114% * 0.0069% (0.07 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HG13 ILE 19 9.75 +/- 0.73 0.013% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HG13 ILE 19 11.80 +/- 0.51 0.004% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HG LEU 71 9.45 +/- 0.88 0.018% * 0.0104% (0.10 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HG13 ILE 19 11.10 +/- 0.76 0.006% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HG LEU 71 11.86 +/- 0.76 0.004% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - HG LEU 71 9.49 +/- 0.64 0.015% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HG13 ILE 19 17.06 +/- 0.91 0.000% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - HG13 ILE 19 13.67 +/- 0.85 0.002% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 71 14.21 +/- 1.03 0.001% * 0.0119% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.87 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 = 170.9: * T HA ILE 19 - QD1 ILE 19 3.06 +/- 0.14 98.643% * 99.7561% (1.00 10.00 4.73 170.88) = 100.000% kept HA THR 26 - QD1 ILE 19 6.40 +/- 0.53 1.277% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA GLU- 25 - QD1 ILE 19 10.25 +/- 0.54 0.072% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HA CYS 53 - QD1 ILE 19 16.62 +/- 0.84 0.004% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HA SER 82 - QD1 ILE 19 16.52 +/- 0.78 0.004% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.27 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 = 170.9: * O T HB ILE 19 - QD1 ILE 19 2.94 +/- 0.10 97.863% * 99.4654% (1.00 10.00 3.99 170.88) = 99.999% kept QB GLU- 15 - QD1 ILE 19 6.33 +/- 0.87 1.401% * 0.0563% (0.57 1.00 0.02 0.02) = 0.001% HB2 GLN 17 - QD1 ILE 19 6.96 +/- 0.48 0.605% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD1 ILE 19 9.90 +/- 0.83 0.082% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD1 ILE 19 13.13 +/- 1.06 0.014% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD1 ILE 19 12.33 +/- 2.12 0.030% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD1 ILE 19 18.63 +/- 0.54 0.002% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QD1 ILE 19 17.14 +/- 0.53 0.003% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QD1 ILE 19 18.35 +/- 0.58 0.002% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - QD1 ILE 19 22.10 +/- 0.50 0.001% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.16 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 = 4.11, residual support = 170.9: * O T HG12 ILE 19 - QD1 ILE 19 2.16 +/- 0.00 99.569% * 97.8860% (1.00 10.00 4.11 170.88) = 99.999% kept T HG LEU 73 - QD1 ILE 19 5.78 +/- 0.51 0.316% * 0.3339% (0.34 10.00 0.02 4.47) = 0.001% T HG LEU 80 - QD1 ILE 19 10.62 +/- 1.03 0.008% * 0.9595% (0.98 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 ILE 19 7.23 +/- 0.49 0.078% * 0.0554% (0.57 1.00 0.02 8.25) = 0.000% QB ALA 61 - QD1 ILE 19 9.89 +/- 0.54 0.012% * 0.0849% (0.87 1.00 0.02 0.02) = 0.000% T QB LEU 98 - QD1 ILE 19 12.25 +/- 0.73 0.003% * 0.3021% (0.31 10.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD1 ILE 19 11.37 +/- 0.88 0.005% * 0.0748% (0.76 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 ILE 19 11.36 +/- 0.92 0.005% * 0.0711% (0.73 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QD1 ILE 19 13.18 +/- 0.57 0.002% * 0.0515% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD1 ILE 19 15.98 +/- 0.37 0.001% * 0.0970% (0.99 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 ILE 19 20.25 +/- 0.97 0.000% * 0.0594% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 ILE 19 18.64 +/- 1.05 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 = 170.9: * O T HG13 ILE 19 - QD1 ILE 19 2.16 +/- 0.00 99.707% * 98.6077% (1.00 10.00 3.99 170.88) = 99.998% kept T HG LEU 71 - QD1 ILE 19 6.61 +/- 0.87 0.175% * 0.8843% (0.90 10.00 0.02 0.02) = 0.002% QG2 THR 39 - QD1 ILE 19 8.27 +/- 0.53 0.035% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - QD1 ILE 19 9.11 +/- 0.56 0.019% * 0.0910% (0.92 1.00 0.02 8.25) = 0.000% QB ALA 34 - QD1 ILE 19 7.60 +/- 0.54 0.059% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QD1 ILE 19 12.79 +/- 0.75 0.002% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - QD1 ILE 19 15.42 +/- 1.01 0.001% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QD1 ILE 19 15.27 +/- 0.79 0.001% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 91 - QD1 ILE 19 16.23 +/- 0.59 0.001% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD1 ILE 19 16.72 +/- 0.75 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QD1 ILE 19 22.33 +/- 0.43 0.000% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.11 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 +/- 0.01 99.996% * 99.6998% (1.00 10.00 2.31 15.25) = 100.000% kept HB3 LEU 31 - HA ALA 20 13.82 +/- 0.57 0.001% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HA ALA 20 13.92 +/- 0.43 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA ALA 20 16.21 +/- 0.88 0.001% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HA ALA 20 18.29 +/- 0.51 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HA ALA 20 23.78 +/- 0.76 0.000% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA ALA 20 20.71 +/- 0.86 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.24 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 +/- 0.01 99.993% * 99.9427% (1.00 10.00 2.31 15.25) = 100.000% kept HA LEU 71 - QB ALA 20 10.48 +/- 0.27 0.007% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - QB ALA 20 20.00 +/- 0.48 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 2.85 +/- 0.27 99.984% * 99.9059% (1.00 10.00 2.75 28.90) = 100.000% kept HB2 PHE 45 - HA CYS 21 12.53 +/- 0.32 0.015% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - HA CYS 21 23.58 +/- 0.34 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 = 2.51, residual support = 28.9: * O T HB3 CYS 21 - HA CYS 21 2.44 +/- 0.15 99.999% * 99.9348% (0.69 10.00 2.51 28.90) = 100.000% kept HG2 MET 96 - HA CYS 21 15.68 +/- 0.46 0.001% * 0.0652% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.58 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 = 2.45, residual support = 28.9: * O T HB3 CYS 21 - HB2 CYS 21 1.75 +/- 0.00 99.999% * 99.9348% (0.69 10.00 2.45 28.90) = 100.000% kept HG2 MET 96 - HB2 CYS 21 13.03 +/- 0.62 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 = 2.45, residual support = 28.9: * O T HB2 CYS 21 - HB3 CYS 21 1.75 +/- 0.00 99.998% * 99.9059% (0.69 10.00 2.45 28.90) = 100.000% kept HB2 PHE 45 - HB3 CYS 21 11.23 +/- 0.48 0.001% * 0.0375% (0.26 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - HB3 CYS 21 22.71 +/- 0.45 0.000% * 0.0566% (0.39 1.00 0.02 0.02) = 0.000% Distance limit 2.51 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 = 2.3, residual support = 33.4: * O T HB2 HIS 22 - HA HIS 22 2.50 +/- 0.14 99.999% * 99.8331% (0.76 10.00 2.30 33.39) = 100.000% kept HA LEU 63 - HA HIS 22 19.85 +/- 0.64 0.000% * 0.1244% (0.94 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - HA HIS 22 21.99 +/- 1.95 0.000% * 0.0425% (0.32 1.00 0.02 0.02) = 0.000% Distance limit 3.57 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 = 33.4: * O T HB3 HIS 22 - HA HIS 22 3.00 +/- 0.12 99.998% * 99.9165% (0.95 10.00 3.44 33.39) = 100.000% kept HD3 ARG+ 54 - HA HIS 22 19.26 +/- 2.26 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 = 2.3, residual support = 33.4: * O T HA HIS 22 - HB2 HIS 22 2.50 +/- 0.14 99.995% * 99.7956% (0.76 10.00 2.30 33.39) = 100.000% kept HA VAL 43 - HB2 HIS 22 13.16 +/- 0.63 0.005% * 0.0998% (0.76 1.00 0.02 0.02) = 0.000% HA ASN 69 - HB2 HIS 22 23.08 +/- 0.62 0.000% * 0.1046% (0.79 1.00 0.02 0.02) = 0.000% Distance limit 3.54 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 = 33.4: * O T HB3 HIS 22 - HB2 HIS 22 1.75 +/- 0.00 100.000% * 99.9165% (0.80 10.00 4.26 33.39) = 100.000% kept HD3 ARG+ 54 - HB2 HIS 22 19.90 +/- 2.63 0.000% * 0.0835% (0.67 1.00 0.02 0.02) = 0.000% Distance limit 2.62 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 = 33.4: * O T HA HIS 22 - HB3 HIS 22 3.00 +/- 0.12 99.983% * 99.7956% (0.95 10.00 3.44 33.39) = 100.000% kept HA VAL 43 - HB3 HIS 22 13.03 +/- 0.53 0.016% * 0.0998% (0.95 1.00 0.02 0.02) = 0.000% HA ASN 69 - HB3 HIS 22 22.18 +/- 0.74 0.001% * 0.1046% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.58 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 = 33.4: * O T HB2 HIS 22 - HB3 HIS 22 1.75 +/- 0.00 100.000% * 99.8331% (0.80 10.00 4.26 33.39) = 100.000% kept HA LEU 63 - HB3 HIS 22 21.32 +/- 0.75 0.000% * 0.1244% (1.00 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - HB3 HIS 22 23.68 +/- 1.87 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 = 19.4: * O T QG2 THR 23 - HA THR 23 2.19 +/- 0.21 99.981% * 99.3383% (0.80 10.00 3.25 19.36) = 100.000% kept T QB ALA 91 - HA THR 23 14.08 +/- 1.15 0.002% * 0.2212% (0.18 10.00 0.02 0.02) = 0.000% QG2 THR 77 - HA THR 23 9.78 +/- 0.55 0.014% * 0.0276% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 34 - HA THR 23 13.96 +/- 0.33 0.002% * 0.0830% (0.67 1.00 0.02 0.02) = 0.000% T QG2 THR 39 - HA THR 23 17.38 +/- 0.50 0.000% * 0.2212% (0.18 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA THR 23 15.60 +/- 1.46 0.001% * 0.0643% (0.52 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA THR 23 24.67 +/- 0.37 0.000% * 0.0445% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 134 (4.83, 1.28, 21.81 ppm): 12 chemical-shift based assignments, quality = 0.771, support = 3.25, residual support = 19.4: * O T HA THR 23 - QG2 THR 23 2.19 +/- 0.21 48.053% * 94.1523% (0.80 10.00 3.25 19.36) = 94.327% kept O HB THR 23 - QG2 THR 23 2.15 +/- 0.01 51.247% * 5.3094% (0.28 1.00 3.25 19.36) = 5.673% kept HA LEU 80 - QG2 THR 23 5.14 +/- 0.95 0.458% * 0.0483% (0.41 1.00 0.02 7.20) = 0.000% HA ASP- 78 - QB ALA 91 7.40 +/- 2.48 0.231% * 0.0123% (0.10 1.00 0.02 0.02) = 0.000% HA ASP- 78 - QG2 THR 23 9.83 +/- 0.89 0.006% * 0.1165% (0.99 1.00 0.02 0.02) = 0.000% T HA THR 23 - QB ALA 91 14.08 +/- 1.15 0.001% * 0.0990% (0.08 10.00 0.02 0.02) = 0.000% T HA THR 23 - QG2 THR 39 17.38 +/- 0.50 0.000% * 0.2096% (0.18 10.00 0.02 0.02) = 0.000% HA LEU 80 - QB ALA 91 11.16 +/- 1.18 0.003% * 0.0051% (0.04 1.00 0.02 0.02) = 0.000% HB THR 23 - QG2 THR 39 17.10 +/- 0.50 0.000% * 0.0073% (0.06 1.00 0.02 0.02) = 0.000% HA LEU 80 - QG2 THR 39 18.81 +/- 0.67 0.000% * 0.0108% (0.09 1.00 0.02 0.02) = 0.000% HA ASP- 78 - QG2 THR 39 22.33 +/- 0.45 0.000% * 0.0259% (0.22 1.00 0.02 0.02) = 0.000% HB THR 23 - QB ALA 91 16.21 +/- 1.05 0.000% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.89 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 = 3.4, residual support = 65.7: * O T QG1 VAL 24 - HA VAL 24 2.55 +/- 0.45 99.948% * 99.7332% (1.00 10.00 3.40 65.72) = 100.000% kept HB3 LEU 31 - HA VAL 24 9.82 +/- 0.54 0.050% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HA VAL 24 17.83 +/- 0.52 0.001% * 0.0833% (0.84 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA VAL 24 21.96 +/- 1.07 0.000% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA VAL 24 27.14 +/- 1.04 0.000% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.10 A, kept. Peak 138 (3.77, 1.10, 23.10 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.4, residual support = 65.7: * O T HA VAL 24 - QG1 VAL 24 2.55 +/- 0.45 99.997% * 99.8757% (1.00 10.00 3.40 65.72) = 100.000% kept HA LYS+ 38 - QG1 VAL 24 17.46 +/- 0.93 0.001% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 61 - QG1 VAL 24 17.65 +/- 0.85 0.001% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - QG1 VAL 24 21.50 +/- 1.23 0.000% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.11 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 = 5.16, residual support = 127.1: * O T HB2 GLU- 25 - HA GLU- 25 2.97 +/- 0.04 99.960% * 99.2829% (1.00 10.00 5.16 127.12) = 100.000% kept T HB2 GLU- 25 - HA SER 82 12.17 +/- 0.75 0.022% * 0.3216% (0.32 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HA GLU- 25 15.45 +/- 0.45 0.005% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA GLU- 25 17.39 +/- 1.39 0.003% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA SER 82 15.33 +/- 0.58 0.005% * 0.0182% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA GLU- 25 20.72 +/- 0.46 0.001% * 0.0939% (0.95 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLU- 25 20.70 +/- 0.23 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLU- 25 20.28 +/- 0.67 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA SER 82 22.57 +/- 0.89 0.001% * 0.0315% (0.32 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA SER 82 25.18 +/- 0.57 0.000% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA SER 82 27.99 +/- 0.52 0.000% * 0.0110% (0.11 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA SER 82 26.14 +/- 0.65 0.000% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.24 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 = 127.1: * O T HB3 GLU- 25 - HA GLU- 25 2.76 +/- 0.08 99.876% * 98.0202% (1.00 10.00 5.00 127.12) = 100.000% kept T HB ILE 19 - HA GLU- 25 13.07 +/- 0.49 0.009% * 0.7491% (0.76 10.00 0.02 0.02) = 0.000% T HB3 GLU- 25 - HA SER 82 12.69 +/- 1.19 0.013% * 0.3175% (0.32 10.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 25 9.04 +/- 0.80 0.095% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% T HB ILE 19 - HA SER 82 19.02 +/- 0.42 0.001% * 0.2427% (0.25 10.00 0.02 0.02) = 0.000% QB GLU- 15 - HA GLU- 25 17.77 +/- 1.39 0.002% * 0.0927% (0.95 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLU- 25 19.98 +/- 0.33 0.001% * 0.0927% (0.95 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA GLU- 25 24.98 +/- 0.68 0.000% * 0.0819% (0.84 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA SER 82 17.44 +/- 1.24 0.002% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLU- 25 25.03 +/- 1.46 0.000% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 25 25.70 +/- 0.60 0.000% * 0.0673% (0.69 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA SER 82 22.13 +/- 0.83 0.000% * 0.0265% (0.27 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA SER 82 24.73 +/- 1.19 0.000% * 0.0300% (0.31 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLU- 25 29.61 +/- 0.66 0.000% * 0.0879% (0.90 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA SER 82 24.89 +/- 0.48 0.000% * 0.0300% (0.31 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA SER 82 25.50 +/- 0.85 0.000% * 0.0285% (0.29 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA SER 82 30.78 +/- 1.23 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA SER 82 30.62 +/- 0.83 0.000% * 0.0193% (0.20 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 = 127.1: * O T HG2 GLU- 25 - HA GLU- 25 2.23 +/- 0.38 99.965% * 99.4877% (1.00 10.00 4.31 127.12) = 100.000% kept T HG2 GLU- 25 - HA SER 82 12.16 +/- 0.85 0.010% * 0.3223% (0.32 10.00 0.02 0.02) = 0.000% HB3 TRP 87 - HA SER 82 9.82 +/- 0.13 0.023% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HB3 TRP 87 - HA GLU- 25 15.93 +/- 0.58 0.002% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HB3 PHE 95 - HA GLU- 25 20.09 +/- 0.53 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB3 PHE 95 - HA SER 82 19.31 +/- 0.57 0.000% * 0.0110% (0.11 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HA GLU- 25 31.55 +/- 0.57 0.000% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HG2 GLN 116 - HA GLU- 25 30.53 +/- 0.67 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HA SER 82 30.11 +/- 0.67 0.000% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% HG2 GLN 116 - HA SER 82 29.60 +/- 0.82 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.54 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 = 127.1: * O T HG3 GLU- 25 - HA GLU- 25 3.37 +/- 0.10 99.767% * 99.2510% (1.00 10.00 3.72 127.12) = 100.000% kept T HG3 GLU- 25 - HA SER 82 13.12 +/- 0.76 0.032% * 0.3215% (0.32 10.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA SER 82 10.25 +/- 0.49 0.132% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA GLU- 25 12.72 +/- 0.79 0.037% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 25 15.61 +/- 1.29 0.012% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HA SER 82 15.82 +/- 1.91 0.013% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA SER 82 19.94 +/- 1.39 0.002% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 25 25.85 +/- 1.15 0.001% * 0.0939% (0.95 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HA GLU- 25 23.41 +/- 1.63 0.001% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HA GLU- 25 25.32 +/- 1.06 0.001% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HA SER 82 22.12 +/- 0.88 0.001% * 0.0169% (0.17 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HA GLU- 25 27.35 +/- 0.63 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA SER 82 25.29 +/- 1.30 0.001% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HA SER 82 27.14 +/- 0.61 0.000% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.26 A, kept. Peak 145 (4.18, 2.20, 28.95 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.16, residual support = 127.1: * O T HA GLU- 25 - HB2 GLU- 25 2.97 +/- 0.04 99.967% * 99.2383% (1.00 10.00 5.16 127.12) = 100.000% kept T HA SER 82 - HB2 GLU- 25 12.17 +/- 0.75 0.022% * 0.6019% (0.61 10.00 0.02 0.02) = 0.000% HA ILE 19 - HB2 GLU- 25 13.89 +/- 0.50 0.010% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HA CYS 53 - HB2 GLU- 25 23.88 +/- 0.80 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 = 5.16, residual support = 127.1: * O T HB3 GLU- 25 - HB2 GLU- 25 1.75 +/- 0.00 99.994% * 97.2368% (1.00 10.00 5.16 127.12) = 100.000% kept HG3 GLN 30 - HB2 GLU- 25 9.38 +/- 0.91 0.005% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% T QB GLU- 15 - HB2 GLU- 25 17.72 +/- 1.25 0.000% * 0.9198% (0.95 10.00 0.02 0.02) = 0.000% T HB2 GLN 17 - HB2 GLU- 25 19.45 +/- 0.52 0.000% * 0.9198% (0.95 10.00 0.02 0.02) = 0.000% HB ILE 19 - HB2 GLU- 25 13.08 +/- 0.64 0.001% * 0.0743% (0.76 1.00 0.02 0.02) = 0.000% T HB3 PRO 68 - HB2 GLU- 25 25.60 +/- 1.71 0.000% * 0.5898% (0.61 10.00 0.02 0.02) = 0.000% QB GLU- 114 - HB2 GLU- 25 26.15 +/- 0.69 0.000% * 0.0812% (0.84 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HB2 GLU- 25 26.34 +/- 0.55 0.000% * 0.0668% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB2 GLU- 25 30.67 +/- 0.63 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 = 4.47, residual support = 127.1: * O T HG2 GLU- 25 - HB2 GLU- 25 2.83 +/- 0.25 99.997% * 99.8559% (1.00 10.00 4.47 127.12) = 100.000% kept HB3 TRP 87 - HB2 GLU- 25 17.50 +/- 0.71 0.002% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB3 PHE 95 - HB2 GLU- 25 21.25 +/- 0.49 0.001% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 GLU- 25 32.35 +/- 0.44 0.000% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HG2 GLN 116 - HB2 GLU- 25 31.36 +/- 0.66 0.000% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.18 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 = 3.9, residual support = 127.1: * O T HG3 GLU- 25 - HB2 GLU- 25 2.73 +/- 0.10 99.978% * 99.6757% (1.00 10.00 3.90 127.12) = 100.000% kept HB2 GLU- 79 - HB2 GLU- 25 11.68 +/- 0.94 0.019% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HB2 GLU- 25 17.06 +/- 1.32 0.002% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HB2 GLU- 25 26.07 +/- 1.16 0.000% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HB2 GLU- 25 23.93 +/- 1.51 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HB2 GLU- 25 26.40 +/- 1.06 0.000% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB2 GLU- 25 27.46 +/- 0.57 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 = 127.1: * O T HA GLU- 25 - HB3 GLU- 25 2.76 +/- 0.08 99.981% * 98.4268% (1.00 10.00 5.00 127.12) = 100.000% kept T HA SER 82 - HB3 GLU- 25 12.69 +/- 1.19 0.013% * 0.5970% (0.61 10.00 0.02 0.02) = 0.000% T HA ILE 19 - HB3 GLU- 25 14.10 +/- 0.62 0.006% * 0.9086% (0.92 10.00 0.02 0.02) = 0.000% HA CYS 53 - HB3 GLU- 25 24.45 +/- 0.89 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 = 5.16, residual support = 127.1: * O T HB2 GLU- 25 - HB3 GLU- 25 1.75 +/- 0.00 100.000% * 98.0062% (1.00 10.00 5.16 127.12) = 100.000% kept T QG GLN 17 - HB3 GLU- 25 17.02 +/- 1.56 0.000% * 0.9607% (0.98 10.00 0.02 0.02) = 0.000% T HB VAL 70 - HB3 GLU- 25 21.69 +/- 0.57 0.000% * 0.9271% (0.95 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HB3 GLU- 25 17.27 +/- 0.39 0.000% * 0.0555% (0.57 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB3 GLU- 25 22.05 +/- 0.68 0.000% * 0.0334% (0.34 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 GLU- 25 21.99 +/- 0.90 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 = 127.1: * O T HG2 GLU- 25 - HB3 GLU- 25 2.84 +/- 0.11 99.998% * 99.8559% (1.00 10.00 4.44 127.12) = 100.000% kept HB3 TRP 87 - HB3 GLU- 25 17.84 +/- 0.78 0.002% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB3 PHE 95 - HB3 GLU- 25 21.48 +/- 0.53 0.001% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB3 GLU- 25 32.62 +/- 0.57 0.000% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HG2 GLN 116 - HB3 GLU- 25 31.60 +/- 0.73 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 = 127.1: * O T HG3 GLU- 25 - HB3 GLU- 25 2.31 +/- 0.06 99.994% * 99.2075% (1.00 10.00 3.87 127.12) = 100.000% kept HB2 GLU- 79 - HB3 GLU- 25 12.49 +/- 0.92 0.005% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HB3 GLU- 25 16.41 +/- 1.63 0.001% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% T QG GLU- 114 - HB3 GLU- 25 26.66 +/- 1.10 0.000% * 0.5220% (0.53 10.00 0.02 0.02) = 0.000% HG2 PRO 52 - HB3 GLU- 25 26.68 +/- 1.10 0.000% * 0.0938% (0.95 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HB3 GLU- 25 24.51 +/- 1.68 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB3 GLU- 25 27.82 +/- 0.70 0.000% * 0.0276% (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 155 (4.18, 2.52, 37.82 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 127.1: * O T HA GLU- 25 - HG2 GLU- 25 2.23 +/- 0.38 99.988% * 99.2383% (1.00 10.00 4.31 127.12) = 100.000% kept T HA SER 82 - HG2 GLU- 25 12.16 +/- 0.85 0.010% * 0.6019% (0.61 10.00 0.02 0.02) = 0.000% HA ILE 19 - HG2 GLU- 25 15.94 +/- 0.47 0.001% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HA CYS 53 - HG2 GLU- 25 25.53 +/- 0.84 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 = 4.47, residual support = 127.1: * O T HB2 GLU- 25 - HG2 GLU- 25 2.83 +/- 0.25 99.995% * 99.7000% (1.00 10.00 4.47 127.12) = 100.000% kept QG GLN 17 - HG2 GLU- 25 18.69 +/- 1.44 0.001% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HG2 GLU- 25 17.51 +/- 0.54 0.002% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG2 GLU- 25 22.65 +/- 0.62 0.000% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HG2 GLU- 25 22.16 +/- 0.75 0.001% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG2 GLU- 25 21.88 +/- 0.94 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.04 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 = 127.1: * O T HB3 GLU- 25 - HG2 GLU- 25 2.84 +/- 0.11 99.950% * 99.4104% (1.00 10.00 4.44 127.12) = 100.000% kept HG3 GLN 30 - HG2 GLU- 25 10.57 +/- 0.87 0.042% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG2 GLU- 25 14.76 +/- 0.56 0.005% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG2 GLU- 25 18.99 +/- 1.28 0.001% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 GLU- 25 21.50 +/- 0.50 0.001% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG2 GLU- 25 26.77 +/- 0.74 0.000% * 0.0830% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 GLU- 25 26.76 +/- 1.53 0.000% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 GLU- 25 27.49 +/- 0.60 0.000% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG2 GLU- 25 31.57 +/- 0.69 0.000% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.09 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 = 127.1: * O T HG3 GLU- 25 - HG2 GLU- 25 1.75 +/- 0.00 99.999% * 99.6757% (1.00 10.00 3.31 127.12) = 100.000% kept HB2 GLU- 79 - HG2 GLU- 25 13.67 +/- 0.96 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HG2 GLU- 25 16.58 +/- 1.35 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HG2 GLU- 25 27.50 +/- 1.27 0.000% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG2 GLU- 25 24.95 +/- 1.61 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG2 GLU- 25 27.09 +/- 1.00 0.000% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HG2 GLU- 25 29.21 +/- 0.56 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 = 127.1: * O T HA GLU- 25 - HG3 GLU- 25 3.37 +/- 0.10 99.959% * 98.4268% (1.00 10.00 3.72 127.12) = 100.000% kept T HA SER 82 - HG3 GLU- 25 13.12 +/- 0.76 0.032% * 0.5970% (0.61 10.00 0.02 0.02) = 0.000% T HA ILE 19 - HG3 GLU- 25 16.13 +/- 0.42 0.009% * 0.9086% (0.92 10.00 0.02 0.02) = 0.000% HA CYS 53 - HG3 GLU- 25 26.30 +/- 0.83 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.19 A, kept. Peak 161 (2.20, 2.33, 37.82 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.9, residual support = 127.1: * O T HB2 GLU- 25 - HG3 GLU- 25 2.73 +/- 0.10 99.997% * 99.7000% (1.00 10.00 3.90 127.12) = 100.000% kept QG GLN 17 - HG3 GLU- 25 18.77 +/- 1.48 0.001% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HG3 GLU- 25 18.75 +/- 0.44 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG3 GLU- 25 23.43 +/- 0.43 0.000% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HG3 GLU- 25 22.97 +/- 0.37 0.000% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG3 GLU- 25 22.89 +/- 0.82 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.23 A, kept. Peak 162 (2.01, 2.33, 37.82 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.87, residual support = 127.1: * O T HB3 GLU- 25 - HG3 GLU- 25 2.31 +/- 0.06 99.988% * 98.6730% (1.00 10.00 3.87 127.12) = 100.000% kept HG3 GLN 30 - HG3 GLU- 25 10.96 +/- 0.87 0.010% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG3 GLU- 25 15.15 +/- 0.50 0.001% * 0.0754% (0.76 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG3 GLU- 25 19.06 +/- 1.27 0.000% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% T QB GLU- 114 - HG3 GLU- 25 27.83 +/- 0.68 0.000% * 0.8242% (0.84 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 GLU- 25 21.65 +/- 0.44 0.000% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 GLU- 25 27.27 +/- 1.66 0.000% * 0.0598% (0.61 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG3 GLU- 25 28.05 +/- 0.63 0.000% * 0.0678% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG3 GLU- 25 32.69 +/- 0.64 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 = 127.1: * O T HG2 GLU- 25 - HG3 GLU- 25 1.75 +/- 0.00 100.000% * 99.8559% (1.00 10.00 3.31 127.12) = 100.000% kept HB3 TRP 87 - HG3 GLU- 25 18.88 +/- 0.61 0.000% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB3 PHE 95 - HG3 GLU- 25 23.22 +/- 0.50 0.000% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HG3 GLU- 25 34.52 +/- 0.50 0.000% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HG2 GLN 116 - HG3 GLU- 25 33.50 +/- 0.66 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 = 3.14, residual support = 35.5: * O T HB THR 26 - HA THR 26 2.90 +/- 0.06 99.999% * 99.8279% (1.00 10.00 3.14 35.47) = 100.000% kept HA ASP- 62 - HA THR 26 22.22 +/- 0.46 0.001% * 0.0922% (0.92 1.00 0.02 0.02) = 0.000% HA SER 117 - HA THR 26 29.26 +/- 0.45 0.000% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 1 structures by 0.50 A, kept. Peak 167 (1.50, 4.15, 66.74 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.14, residual support = 35.5: * O T QG2 THR 26 - HA THR 26 2.89 +/- 0.12 99.977% * 99.3101% (1.00 10.00 3.14 35.47) = 100.000% kept HB2 LYS+ 74 - HA THR 26 12.34 +/- 0.47 0.018% * 0.0891% (0.90 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HA THR 26 17.80 +/- 0.83 0.002% * 0.2761% (0.28 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA THR 26 20.31 +/- 1.31 0.001% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HA THR 26 22.44 +/- 0.57 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA THR 26 27.06 +/- 1.42 0.000% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA THR 26 20.81 +/- 0.68 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HA THR 26 25.61 +/- 0.76 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA THR 26 24.25 +/- 0.41 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 115 - HA THR 26 25.68 +/- 1.29 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.02 A, kept. Peak 168 (4.15, 4.23, 69.37 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.14, residual support = 35.5: * O T HA THR 26 - HB THR 26 2.90 +/- 0.06 99.706% * 99.6617% (1.00 10.00 3.14 35.47) = 100.000% kept HA ASN 28 - HB THR 26 8.10 +/- 0.06 0.213% * 0.0308% (0.31 1.00 0.02 0.11) = 0.000% HA ILE 19 - HB THR 26 9.75 +/- 0.39 0.072% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA ALA 34 - HB THR 26 14.91 +/- 0.41 0.006% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB THR 26 18.61 +/- 2.17 0.002% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HA CYS 53 - HB THR 26 20.74 +/- 0.79 0.001% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HA LEU 115 - HB THR 26 23.79 +/- 0.55 0.000% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB THR 26 28.11 +/- 0.57 0.000% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 1 structures by 0.50 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 = 35.5: * O T QG2 THR 26 - HB THR 26 2.17 +/- 0.01 99.993% * 99.4369% (1.00 10.00 3.00 35.47) = 100.000% kept HB2 LYS+ 74 - HB THR 26 11.04 +/- 0.64 0.006% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB THR 26 19.99 +/- 1.33 0.000% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% T QB ALA 120 - HB THR 26 24.47 +/- 0.45 0.000% * 0.1346% (0.14 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HB THR 26 19.15 +/- 0.87 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HB THR 26 22.58 +/- 0.66 0.000% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB THR 26 27.65 +/- 1.22 0.000% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HG LEU 104 - HB THR 26 22.05 +/- 0.70 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HB THR 26 26.13 +/- 0.70 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 115 - HB THR 26 25.03 +/- 1.39 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.93 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 = 3.14, residual support = 35.5: * O T HA THR 26 - QG2 THR 26 2.89 +/- 0.12 98.053% * 98.6211% (1.00 10.00 3.14 35.47) = 99.999% kept HA ASN 28 - QG2 THR 26 6.35 +/- 0.11 0.911% * 0.0304% (0.31 1.00 0.02 0.11) = 0.000% HA ILE 19 - QG2 THR 26 6.28 +/- 0.31 0.987% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HA ALA 34 - QG2 THR 26 10.96 +/- 0.41 0.035% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% T HA LEU 115 - QG2 THR 26 18.12 +/- 0.42 0.002% * 0.3364% (0.34 10.00 0.02 0.02) = 0.000% HA1 GLY 101 - QG2 THR 26 14.46 +/- 1.80 0.008% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% T HA GLU- 114 - QG2 THR 26 21.79 +/- 0.46 0.001% * 0.8238% (0.84 10.00 0.02 0.02) = 0.000% HA CYS 53 - QG2 THR 26 15.96 +/- 0.73 0.004% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.13 A, kept. Peak 172 (4.23, 1.50, 23.02 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 35.5: * O T HB THR 26 - QG2 THR 26 2.17 +/- 0.01 99.999% * 99.1149% (1.00 10.00 3.00 35.47) = 100.000% kept T HA SER 117 - QG2 THR 26 22.57 +/- 0.42 0.000% * 0.7936% (0.80 10.00 0.02 0.02) = 0.000% HA ASP- 62 - QG2 THR 26 16.24 +/- 0.38 0.001% * 0.0915% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 2.68 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 = 96.1: * O T HB2 TRP 27 - HA TRP 27 2.99 +/- 0.02 99.970% * 99.8554% (1.00 10.00 4.44 96.06) = 100.000% kept HA THR 77 - HA TRP 27 11.70 +/- 0.54 0.029% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HD2 PRO 93 - HA TRP 27 18.88 +/- 0.41 0.002% * 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 = 96.1: * O T HB3 TRP 27 - HA TRP 27 2.31 +/- 0.04 99.993% * 99.7166% (1.00 10.00 4.44 96.06) = 100.000% kept HB3 PHE 60 - HA TRP 27 13.00 +/- 0.74 0.003% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HA TRP 27 15.54 +/- 0.30 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA TRP 27 15.95 +/- 1.56 0.001% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HA TRP 27 15.74 +/- 0.54 0.001% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HA TRP 27 17.39 +/- 0.41 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 = 96.1: * O T HA TRP 27 - HB2 TRP 27 2.99 +/- 0.02 99.994% * 99.7755% (1.00 10.00 4.44 96.06) = 100.000% kept HA ALA 91 - HB2 TRP 27 16.54 +/- 1.54 0.004% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB2 TRP 27 19.50 +/- 0.47 0.001% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% HA PRO 52 - HB2 TRP 27 23.26 +/- 0.68 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.55 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 = 96.1: * O T HB3 TRP 27 - HB2 TRP 27 1.75 +/- 0.00 99.999% * 99.7166% (1.00 10.00 4.97 96.06) = 100.000% kept QE LYS+ 106 - HB2 TRP 27 15.92 +/- 1.68 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HB2 TRP 27 14.78 +/- 0.83 0.000% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HB2 TRP 27 16.69 +/- 0.48 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 TRP 27 17.42 +/- 0.54 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HB2 TRP 27 18.74 +/- 0.48 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.63 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 = 96.1: * O T HA TRP 27 - HB3 TRP 27 2.31 +/- 0.04 99.998% * 99.7755% (1.00 10.00 4.44 96.06) = 100.000% kept HA ALA 91 - HB3 TRP 27 15.68 +/- 1.53 0.001% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB3 TRP 27 18.39 +/- 0.50 0.000% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% HA PRO 52 - HB3 TRP 27 21.79 +/- 0.65 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 = 96.1: * O T HB2 TRP 27 - HB3 TRP 27 1.75 +/- 0.00 99.996% * 99.8554% (1.00 10.00 4.97 96.06) = 100.000% kept HA THR 77 - HB3 TRP 27 9.64 +/- 0.47 0.004% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HD2 PRO 93 - HB3 TRP 27 17.55 +/- 0.47 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 = 4.34, residual support = 101.3: * O T HB2 ASN 28 - HA ASN 28 3.04 +/- 0.02 99.448% * 99.2152% (1.00 10.00 4.34 101.29) = 99.999% kept T HB2 ASN 35 - HA ASN 28 8.47 +/- 0.72 0.241% * 0.4448% (0.45 10.00 0.02 0.02) = 0.001% QE LYS+ 33 - HA ASN 28 9.10 +/- 1.46 0.236% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA ASN 28 10.44 +/- 0.49 0.063% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASP- 76 - HA ASN 28 14.54 +/- 0.60 0.008% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA ASN 28 18.40 +/- 0.63 0.002% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASN 28 20.91 +/- 1.41 0.001% * 0.0957% (0.97 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 = 4.2, residual support = 101.3: * O T HB3 ASN 28 - HA ASN 28 2.41 +/- 0.06 99.749% * 99.8456% (1.00 10.00 4.20 101.29) = 100.000% kept HG2 GLN 30 - HA ASN 28 6.65 +/- 0.46 0.251% * 0.0922% (0.92 1.00 0.02 7.59) = 0.000% QE LYS+ 121 - HA ASN 28 21.66 +/- 1.24 0.000% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HA ASN 28 19.71 +/- 0.92 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 = 4.34, residual support = 101.3: * O T HA ASN 28 - HB2 ASN 28 3.04 +/- 0.02 94.053% * 99.0365% (1.00 10.00 4.34 101.29) = 99.997% kept HA THR 26 - HB2 ASN 28 5.53 +/- 0.23 2.702% * 0.0306% (0.31 1.00 0.02 0.11) = 0.001% T HA ASN 28 - HB2 ASN 35 8.47 +/- 0.72 0.227% * 0.3081% (0.31 10.00 0.02 0.02) = 0.001% HA ALA 34 - HB2 ASN 35 5.96 +/- 0.48 1.855% * 0.0291% (0.29 1.00 0.02 18.11) = 0.001% HA1 GLY 101 - HB2 ASN 35 7.41 +/- 1.62 1.095% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HA ALA 34 - HB2 ASN 28 12.22 +/- 0.34 0.022% * 0.0937% (0.95 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 ASN 28 13.53 +/- 2.11 0.017% * 0.0793% (0.80 1.00 0.02 0.02) = 0.000% HA THR 26 - HB2 ASN 35 12.79 +/- 0.77 0.018% * 0.0095% (0.10 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 ASN 28 14.92 +/- 0.46 0.007% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HA LEU 115 - HB2 ASN 28 24.32 +/- 0.57 0.000% * 0.0988% (1.00 1.00 0.02 0.02) = 0.000% HA LEU 115 - HB2 ASN 35 23.08 +/- 1.15 0.001% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HB2 ASN 28 26.46 +/- 0.93 0.000% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB2 ASN 35 21.72 +/- 1.82 0.001% * 0.0162% (0.16 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 ASN 28 27.99 +/- 0.65 0.000% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB2 ASN 28 28.08 +/- 1.37 0.000% * 0.0521% (0.53 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 ASN 35 26.08 +/- 1.24 0.000% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 ASN 35 22.39 +/- 1.06 0.001% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HB2 ASN 35 29.48 +/- 1.40 0.000% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.38 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 = 5.27, residual support = 101.3: * O T HB3 ASN 28 - HB2 ASN 28 1.75 +/- 0.00 99.974% * 99.4888% (1.00 10.00 5.27 101.29) = 100.000% kept T HB3 ASN 28 - HB2 ASN 35 8.89 +/- 0.61 0.006% * 0.3095% (0.31 10.00 0.02 0.02) = 0.000% HG2 GLN 30 - HB2 ASN 28 7.49 +/- 0.48 0.018% * 0.0918% (0.92 1.00 0.02 7.59) = 0.000% HG2 GLN 30 - HB2 ASN 35 11.32 +/- 0.95 0.002% * 0.0286% (0.29 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 ASN 35 19.88 +/- 1.75 0.000% * 0.0139% (0.14 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 ASN 28 24.30 +/- 1.29 0.000% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 ASN 35 18.25 +/- 1.41 0.000% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 ASN 28 22.61 +/- 0.86 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 = 4.2, residual support = 101.3: * O T HA ASN 28 - HB3 ASN 28 2.41 +/- 0.06 99.808% * 99.4977% (1.00 10.00 4.20 101.29) = 100.000% kept HA THR 26 - HB3 ASN 28 7.00 +/- 0.20 0.173% * 0.0307% (0.31 1.00 0.02 0.11) = 0.000% HA1 GLY 101 - HB3 ASN 28 12.08 +/- 2.10 0.009% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% HA ALA 34 - HB3 ASN 28 11.70 +/- 0.39 0.008% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 ASN 28 15.12 +/- 0.59 0.002% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HA LEU 115 - HB3 ASN 28 23.68 +/- 0.73 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HB3 ASN 28 26.64 +/- 1.08 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB3 ASN 28 27.17 +/- 0.79 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB3 ASN 28 27.38 +/- 1.37 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 = 5.27, residual support = 101.3: * O T HB2 ASN 28 - HB3 ASN 28 1.75 +/- 0.00 99.986% * 99.2152% (1.00 10.00 5.27 101.29) = 100.000% kept T HB2 ASN 35 - HB3 ASN 28 8.89 +/- 0.61 0.006% * 0.4448% (0.45 10.00 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 ASN 28 10.01 +/- 1.64 0.005% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HB3 ASN 28 10.91 +/- 0.56 0.002% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASP- 76 - HB3 ASN 28 15.94 +/- 0.60 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HB3 ASN 28 19.57 +/- 0.65 0.000% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HB3 ASN 28 22.92 +/- 1.41 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 = 5.12, residual support = 92.4: * O T HB2 GLU- 29 - HA GLU- 29 2.82 +/- 0.22 99.297% * 98.3644% (1.00 10.00 5.12 92.35) = 99.999% kept T HB2 GLU- 29 - HA LYS+ 33 8.41 +/- 0.77 0.168% * 0.2698% (0.27 10.00 0.02 0.02) = 0.000% T HB2 GLU- 29 - HA GLN 32 8.01 +/- 0.47 0.202% * 0.2203% (0.22 10.00 0.02 0.11) = 0.000% T HB3 PHE 72 - HA GLU- 29 15.03 +/- 0.69 0.005% * 0.3692% (0.37 10.00 0.02 0.02) = 0.000% T HB3 PHE 72 - HA LYS+ 33 13.54 +/- 0.87 0.010% * 0.1013% (0.10 10.00 0.02 0.02) = 0.000% QG GLU- 14 - HA GLU- 29 13.93 +/- 2.48 0.018% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HA LYS+ 33 10.01 +/- 1.90 0.102% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA LYS+ 33 12.60 +/- 2.73 0.055% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA LYS+ 33 10.68 +/- 0.73 0.041% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLN 32 10.63 +/- 0.93 0.048% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HA GLU- 29 13.39 +/- 1.51 0.012% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLU- 29 15.86 +/- 0.86 0.004% * 0.0369% (0.37 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLU- 29 17.65 +/- 0.66 0.002% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLU- 29 16.28 +/- 0.55 0.003% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HA GLN 32 13.50 +/- 1.79 0.012% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA GLN 32 15.74 +/- 2.48 0.007% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA GLN 32 14.99 +/- 0.61 0.005% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA GLU- 29 20.43 +/- 1.29 0.001% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLU- 29 22.84 +/- 0.61 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLU- 29 24.67 +/- 0.93 0.000% * 0.0788% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA LYS+ 33 17.01 +/- 0.51 0.002% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 29 26.31 +/- 1.58 0.000% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLN 32 16.77 +/- 0.53 0.002% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLN 32 20.09 +/- 0.91 0.001% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA LYS+ 33 21.08 +/- 0.46 0.001% * 0.0185% (0.19 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA LYS+ 33 22.76 +/- 0.85 0.000% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLN 32 20.82 +/- 0.53 0.001% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLN 32 23.13 +/- 1.00 0.000% * 0.0176% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA LYS+ 33 21.84 +/- 0.79 0.001% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA GLN 32 21.87 +/- 1.47 0.001% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA LYS+ 33 24.34 +/- 1.37 0.000% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA GLN 32 27.04 +/- 1.61 0.000% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA LYS+ 33 28.86 +/- 1.41 0.000% * 0.0264% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.20 A, kept. Peak 194 (2.16, 4.00, 59.66 ppm): 18 chemical-shift based assignments, quality = 0.942, support = 4.45, residual support = 92.3: * O T HG3 GLU- 29 - HA GLU- 29 3.19 +/- 0.49 17.187% * 82.5660% (1.00 10.00 4.20 92.35) = 72.056% kept O HB3 GLU- 29 - HA GLU- 29 2.78 +/- 0.22 32.650% * 16.8382% (0.80 1.00 5.09 92.35) = 27.916% kept QB GLU- 36 - HA LYS+ 33 2.55 +/- 0.32 48.471% * 0.0110% (0.13 1.00 0.02 0.02) = 0.027% QB GLU- 36 - HA GLN 32 4.57 +/- 0.15 1.446% * 0.0090% (0.11 1.00 0.02 0.02) = 0.001% T HG3 GLU- 29 - HA LYS+ 33 9.80 +/- 0.59 0.015% * 0.2265% (0.27 10.00 0.02 0.02) = 0.000% QB GLU- 36 - HA GLU- 29 7.76 +/- 0.64 0.065% * 0.0402% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA LYS+ 33 8.31 +/- 0.90 0.048% * 0.0181% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLN 32 7.98 +/- 0.30 0.052% * 0.0148% (0.18 1.00 0.02 0.11) = 0.000% HG3 GLU- 29 - HA GLN 32 8.64 +/- 0.65 0.033% * 0.0185% (0.22 1.00 0.02 0.11) = 0.000% HB2 LYS+ 38 - HA LYS+ 33 9.17 +/- 0.20 0.022% * 0.0164% (0.20 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLN 32 10.73 +/- 0.19 0.008% * 0.0134% (0.16 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLU- 29 15.58 +/- 0.37 0.001% * 0.0600% (0.72 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HA GLU- 29 15.43 +/- 0.85 0.001% * 0.0339% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLU- 29 23.88 +/- 0.66 0.000% * 0.0781% (0.94 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HA GLN 32 19.19 +/- 0.68 0.000% * 0.0076% (0.09 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HA LYS+ 33 20.51 +/- 0.73 0.000% * 0.0093% (0.11 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLN 32 25.53 +/- 0.91 0.000% * 0.0175% (0.21 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA LYS+ 33 28.20 +/- 0.82 0.000% * 0.0214% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.06 A, kept. Peak 195 (2.43, 4.00, 59.66 ppm): 21 chemical-shift based assignments, quality = 0.998, support = 4.6, residual support = 92.4: * O T HG2 GLU- 29 - HA GLU- 29 2.49 +/- 0.39 99.693% * 99.0116% (1.00 10.00 4.60 92.35) = 99.999% kept T HG2 GLU- 29 - HA GLN 32 7.78 +/- 0.41 0.165% * 0.2218% (0.22 10.00 0.02 0.11) = 0.000% T HG2 GLU- 29 - HA LYS+ 33 8.76 +/- 0.69 0.123% * 0.2716% (0.27 10.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA GLU- 29 14.77 +/- 0.45 0.003% * 0.0956% (0.96 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLU- 29 17.94 +/- 0.47 0.001% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA GLN 32 15.47 +/- 0.72 0.002% * 0.0214% (0.22 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HA GLU- 29 16.33 +/- 0.59 0.002% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HA GLN 32 14.17 +/- 0.82 0.004% * 0.0049% (0.05 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA LYS+ 33 19.21 +/- 0.59 0.001% * 0.0262% (0.26 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HA LYS+ 33 16.31 +/- 0.49 0.002% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLN 32 19.14 +/- 0.68 0.001% * 0.0143% (0.14 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA GLU- 29 24.81 +/- 0.58 0.000% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLU- 29 25.53 +/- 0.58 0.000% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA LYS+ 33 20.88 +/- 0.59 0.000% * 0.0176% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA GLU- 29 22.33 +/- 0.54 0.000% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA LYS+ 33 23.03 +/- 0.53 0.000% * 0.0165% (0.17 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA LYS+ 33 24.82 +/- 0.58 0.000% * 0.0176% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA GLN 32 20.94 +/- 0.89 0.000% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA GLN 32 24.43 +/- 0.69 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA LYS+ 33 21.79 +/- 0.54 0.000% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLN 32 25.12 +/- 0.76 0.000% * 0.0143% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.07 A, kept. Peak 196 (4.00, 2.25, 30.32 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 5.12, residual support = 92.4: * O T HA GLU- 29 - HB2 GLU- 29 2.82 +/- 0.22 99.606% * 98.1508% (1.00 10.00 5.12 92.35) = 99.997% kept T HA LYS+ 33 - HB2 GLU- 29 8.41 +/- 0.77 0.169% * 0.9305% (0.95 10.00 0.02 0.02) = 0.002% T HA GLN 32 - HB2 GLU- 29 8.01 +/- 0.47 0.202% * 0.4410% (0.45 10.00 0.02 0.11) = 0.001% HB2 SER 82 - HB2 GLU- 29 13.83 +/- 1.02 0.010% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 GLU- 29 13.73 +/- 0.69 0.009% * 0.0984% (1.00 1.00 0.02 0.02) = 0.000% HA VAL 70 - HB2 GLU- 29 15.86 +/- 0.63 0.004% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 GLU- 29 22.42 +/- 1.00 0.000% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 GLU- 29 21.31 +/- 0.68 0.001% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB2 GLU- 29 27.18 +/- 0.71 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 GLU- 29 26.66 +/- 1.16 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 = 0.88, support = 4.73, residual support = 92.4: O HB3 GLU- 29 - HB2 GLU- 29 1.75 +/- 0.00 88.882% * 15.7199% (0.80 1.00 4.73 92.35) = 60.222% kept * O T HG3 GLU- 29 - HB2 GLU- 29 2.60 +/- 0.35 11.112% * 83.0523% (1.00 10.00 4.72 92.35) = 39.778% kept QB GLU- 36 - HB2 GLU- 29 9.33 +/- 0.82 0.005% * 0.0404% (0.49 1.00 0.02 0.02) = 0.000% T HB3 GLU- 79 - HB2 GLU- 29 13.79 +/- 1.00 0.000% * 0.3414% (0.41 10.00 0.02 0.02) = 0.000% T HB2 GLN 90 - HB2 GLU- 29 23.37 +/- 1.07 0.000% * 0.7856% (0.95 10.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB2 GLU- 29 17.13 +/- 0.51 0.000% * 0.0603% (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 199 (2.43, 2.25, 30.32 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.22, residual support = 92.4: * O T HG2 GLU- 29 - HB2 GLU- 29 2.69 +/- 0.28 99.991% * 99.6674% (1.00 10.00 4.22 92.35) = 100.000% kept HB3 ASP- 86 - HB2 GLU- 29 15.35 +/- 0.71 0.004% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HB2 GLU- 29 17.28 +/- 0.68 0.002% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HB2 GLU- 29 17.08 +/- 0.63 0.002% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 GLU- 29 23.89 +/- 0.69 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HB2 GLU- 29 24.87 +/- 0.79 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HB VAL 107 - HB2 GLU- 29 22.31 +/- 0.60 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 = 4.6, residual support = 92.4: * O T HA GLU- 29 - HG2 GLU- 29 2.49 +/- 0.39 99.699% * 98.1508% (1.00 10.00 4.60 92.35) = 99.998% kept T HA LYS+ 33 - HG2 GLU- 29 8.76 +/- 0.69 0.123% * 0.9305% (0.95 10.00 0.02 0.02) = 0.001% T HA GLN 32 - HG2 GLU- 29 7.78 +/- 0.41 0.165% * 0.4410% (0.45 10.00 0.02 0.11) = 0.001% HA VAL 18 - HG2 GLU- 29 15.79 +/- 1.37 0.005% * 0.0984% (1.00 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG2 GLU- 29 14.01 +/- 0.84 0.004% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 70 - HG2 GLU- 29 17.24 +/- 1.04 0.002% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HA SER 48 - HG2 GLU- 29 24.07 +/- 1.19 0.000% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG2 GLU- 29 21.86 +/- 0.56 0.000% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 116 - HG2 GLU- 29 28.91 +/- 1.15 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG2 GLU- 29 28.34 +/- 1.28 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.13 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 = 4.22, residual support = 92.4: * O T HB2 GLU- 29 - HG2 GLU- 29 2.69 +/- 0.28 99.959% * 99.5124% (1.00 10.00 4.22 92.35) = 100.000% kept QG GLU- 14 - HG2 GLU- 29 13.90 +/- 2.67 0.019% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HG2 GLU- 29 14.01 +/- 1.87 0.012% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG2 GLU- 29 16.16 +/- 1.09 0.003% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HG2 GLU- 29 17.60 +/- 1.02 0.002% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG2 GLU- 29 17.94 +/- 0.90 0.001% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG2 GLU- 29 17.33 +/- 1.17 0.002% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% QG GLN 90 - HG2 GLU- 29 20.83 +/- 1.37 0.001% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HG2 GLU- 29 24.64 +/- 0.67 0.000% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HG2 GLU- 29 26.15 +/- 1.56 0.000% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HG2 GLU- 29 27.10 +/- 1.57 0.000% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 2 structures by 0.31 A, kept. Peak 206 (2.16, 2.43, 36.74 ppm): 6 chemical-shift based assignments, quality = 0.992, support = 4.35, residual support = 92.4: * O T HG3 GLU- 29 - HG2 GLU- 29 1.75 +/- 0.00 95.263% * 55.3193% (1.00 10.00 4.35 92.35) = 96.175% kept O T HB3 GLU- 29 - HG2 GLU- 29 2.91 +/- 0.11 4.732% * 44.2962% (0.80 10.00 4.33 92.35) = 3.825% kept T QB GLU- 36 - HG2 GLU- 29 9.18 +/- 0.67 0.005% * 0.2693% (0.49 10.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HG2 GLU- 29 15.14 +/- 1.07 0.000% * 0.0227% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HG2 GLU- 29 17.47 +/- 0.62 0.000% * 0.0402% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 GLU- 29 24.31 +/- 0.84 0.000% * 0.0523% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 2.48 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 = 0.938, support = 4.82, residual support = 162.1: * O T HB2 GLN 30 - HA GLN 30 2.60 +/- 0.09 50.028% * 53.1933% (1.00 10.00 5.00 162.08) = 53.594% kept O T HG3 GLN 30 - HA GLN 30 2.65 +/- 0.45 49.939% * 46.1414% (0.87 10.00 4.62 162.08) = 46.406% kept QB GLU- 15 - HA GLN 30 10.36 +/- 1.67 0.027% * 0.0093% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA GLN 30 14.41 +/- 0.76 0.002% * 0.0527% (0.99 1.00 0.02 0.02) = 0.000% T HB2 PRO 93 - HA GLN 30 20.48 +/- 0.92 0.000% * 0.3012% (0.57 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLN 30 13.71 +/- 0.73 0.003% * 0.0093% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLN 30 16.64 +/- 1.58 0.001% * 0.0259% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA GLN 30 21.87 +/- 1.33 0.000% * 0.0491% (0.92 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA GLN 30 22.19 +/- 0.67 0.000% * 0.0532% (1.00 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HA GLN 30 27.10 +/- 0.89 0.000% * 0.1184% (0.22 10.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA GLN 30 26.66 +/- 1.06 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 = 5.25, residual support = 162.0: * O T HB3 GLN 30 - HA GLN 30 3.03 +/- 0.01 50.209% * 99.4599% (1.00 10.00 5.25 162.08) = 99.975% kept QB LYS+ 33 - HA GLN 30 3.10 +/- 0.73 49.772% * 0.0248% (0.25 1.00 0.02 0.02) = 0.025% HB3 LYS+ 38 - HA GLN 30 13.82 +/- 0.35 0.005% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA GLN 30 17.76 +/- 3.48 0.008% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLN 30 17.10 +/- 0.93 0.002% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA GLN 30 17.63 +/- 0.57 0.001% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLN 30 23.26 +/- 1.22 0.000% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA GLN 30 22.64 +/- 0.64 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLN 30 22.82 +/- 0.56 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLN 30 19.03 +/- 0.65 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLN 30 24.09 +/- 0.74 0.000% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLN 30 25.77 +/- 1.43 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.16 A, kept. Peak 211 (2.73, 3.84, 58.37 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.81, residual support = 162.1: * O T HG2 GLN 30 - HA GLN 30 3.05 +/- 0.48 99.489% * 99.8053% (1.00 10.00 5.81 162.08) = 100.000% kept HB3 ASN 28 - HA GLN 30 7.73 +/- 0.09 0.507% * 0.0921% (0.92 1.00 0.02 7.59) = 0.000% HB3 HIS 122 - HA GLN 30 18.36 +/- 0.61 0.003% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HA GLN 30 21.89 +/- 1.30 0.001% * 0.0686% (0.69 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 = 5.0, residual support = 162.1: * O T HA GLN 30 - HB2 GLN 30 2.60 +/- 0.09 99.796% * 99.6678% (1.00 10.00 5.00 162.08) = 100.000% kept HB THR 39 - HB2 GLN 30 8.06 +/- 0.64 0.126% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB2 GLN 30 9.15 +/- 0.63 0.056% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QB SER 13 - HB2 GLN 30 13.12 +/- 2.57 0.018% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB2 GLN 30 15.07 +/- 0.96 0.003% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 GLN 30 20.19 +/- 1.36 0.001% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB2 GLN 30 25.00 +/- 1.39 0.000% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 GLN 30 18.88 +/- 1.06 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HB2 GLN 30 20.08 +/- 0.50 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 = 4.28, residual support = 162.1: * O T HB3 GLN 30 - HB2 GLN 30 1.75 +/- 0.00 99.333% * 98.9590% (1.00 10.00 4.28 162.08) = 100.000% kept QB LYS+ 33 - HB2 GLN 30 4.26 +/- 0.54 0.666% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HB2 GLN 30 15.22 +/- 0.99 0.000% * 0.4068% (0.41 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 GLN 30 13.89 +/- 0.54 0.000% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 GLN 30 16.72 +/- 0.69 0.000% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 GLN 30 20.13 +/- 0.64 0.000% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB2 GLN 30 18.52 +/- 2.98 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 GLN 30 21.01 +/- 1.23 0.000% * 0.0955% (0.97 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 GLN 30 20.44 +/- 0.48 0.000% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HB2 GLN 30 23.45 +/- 1.35 0.000% * 0.1527% (0.15 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 GLN 30 16.97 +/- 0.66 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 GLN 30 22.34 +/- 0.95 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 = 6.11, residual support = 162.1: * O T HG2 GLN 30 - HB2 GLN 30 2.91 +/- 0.12 99.821% * 99.8053% (1.00 10.00 6.11 162.08) = 100.000% kept HB3 ASN 28 - HB2 GLN 30 8.42 +/- 0.24 0.175% * 0.0921% (0.92 1.00 0.02 7.59) = 0.000% HB3 HIS 122 - HB2 GLN 30 16.35 +/- 0.48 0.003% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 GLN 30 20.18 +/- 1.16 0.001% * 0.0686% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.54 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 = 5.25, residual support = 162.1: * O T HA GLN 30 - HB3 GLN 30 3.03 +/- 0.01 99.770% * 99.5115% (1.00 10.00 5.25 162.08) = 100.000% kept HB THR 39 - HB3 GLN 30 9.45 +/- 0.69 0.122% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB3 GLN 30 10.50 +/- 0.58 0.062% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB3 GLN 30 13.42 +/- 0.94 0.015% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% QB SER 13 - HB3 GLN 30 14.17 +/- 2.68 0.026% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% T HD2 PRO 58 - HB3 GLN 30 20.39 +/- 0.52 0.001% * 0.1743% (0.18 10.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB3 GLN 30 19.86 +/- 1.13 0.001% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HA ILE 89 - HB3 GLN 30 17.84 +/- 0.88 0.003% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB3 GLN 30 24.54 +/- 1.23 0.000% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.40 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 = 4.29, residual support = 162.1: * O T HB2 GLN 30 - HB3 GLN 30 1.75 +/- 0.00 94.029% * 81.4792% (1.00 10.00 4.28 162.08) = 98.659% kept O HG3 GLN 30 - HB3 GLN 30 2.84 +/- 0.22 5.968% * 17.4442% (0.87 1.00 4.94 162.08) = 1.341% kept QB GLU- 15 - HB3 GLN 30 11.44 +/- 1.65 0.002% * 0.0143% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 GLN 30 14.89 +/- 0.65 0.000% * 0.0808% (0.99 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HB3 GLN 30 24.25 +/- 0.94 0.000% * 0.7068% (0.87 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HB3 GLN 30 13.21 +/- 0.52 0.001% * 0.0143% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HB3 GLN 30 16.95 +/- 1.54 0.000% * 0.0397% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 108 - HB3 GLN 30 19.22 +/- 1.31 0.000% * 0.0752% (0.92 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB3 GLN 30 17.71 +/- 0.80 0.000% * 0.0461% (0.57 1.00 0.02 0.02) = 0.000% HB ILE 119 - HB3 GLN 30 20.65 +/- 0.69 0.000% * 0.0815% (1.00 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB3 GLN 30 24.68 +/- 0.76 0.000% * 0.0181% (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 = 6.03, residual support = 162.1: * O T HG2 GLN 30 - HB3 GLN 30 2.50 +/- 0.24 99.779% * 99.8053% (1.00 10.00 6.03 162.08) = 100.000% kept HB3 ASN 28 - HB3 GLN 30 7.11 +/- 0.24 0.220% * 0.0921% (0.92 1.00 0.02 7.59) = 0.000% HB3 HIS 122 - HB3 GLN 30 17.32 +/- 0.54 0.001% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HB3 GLN 30 20.76 +/- 1.06 0.000% * 0.0686% (0.69 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 = 5.81, residual support = 162.1: * O T HA GLN 30 - HG2 GLN 30 3.05 +/- 0.48 99.775% * 99.6678% (1.00 10.00 5.81 162.08) = 100.000% kept QB SER 13 - HG2 GLN 30 12.87 +/- 2.92 0.080% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB THR 39 - HG2 GLN 30 10.64 +/- 0.44 0.072% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HG2 GLN 30 14.01 +/- 1.18 0.018% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HG2 GLN 30 11.26 +/- 0.47 0.050% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HG2 GLN 30 20.31 +/- 1.54 0.002% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HG2 GLN 30 25.21 +/- 1.65 0.001% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HA ILE 89 - HG2 GLN 30 19.26 +/- 1.15 0.003% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 GLN 30 20.82 +/- 0.75 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 = 0.875, support = 6.24, residual support = 162.1: O T HG3 GLN 30 - HG2 GLN 30 1.75 +/- 0.00 95.321% * 46.1414% (0.87 10.00 6.24 162.08) = 94.648% kept * O T HB2 GLN 30 - HG2 GLN 30 2.91 +/- 0.12 4.676% * 53.1933% (1.00 10.00 6.11 162.08) = 5.352% kept QB GLU- 15 - HG2 GLN 30 10.76 +/- 1.35 0.002% * 0.0093% (0.18 1.00 0.02 0.02) = 0.000% T HB2 PRO 93 - HG2 GLN 30 18.56 +/- 1.12 0.000% * 0.3012% (0.57 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 GLN 30 12.42 +/- 0.61 0.001% * 0.0093% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 GLN 30 16.78 +/- 0.64 0.000% * 0.0527% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 GLN 30 17.20 +/- 1.94 0.000% * 0.0259% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG2 GLN 30 21.00 +/- 1.56 0.000% * 0.0491% (0.92 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG2 GLN 30 21.88 +/- 0.70 0.000% * 0.0532% (1.00 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG2 GLN 30 26.17 +/- 0.94 0.000% * 0.1184% (0.22 10.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG2 GLN 30 24.52 +/- 1.30 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 = 6.03, residual support = 162.1: * O T HB3 GLN 30 - HG2 GLN 30 2.50 +/- 0.24 98.749% * 99.4599% (1.00 10.00 6.03 162.08) = 100.000% kept QB LYS+ 33 - HG2 GLN 30 5.69 +/- 0.65 1.239% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 GLN 30 16.39 +/- 0.43 0.001% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HG2 GLN 30 17.90 +/- 3.35 0.005% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG2 GLN 30 15.74 +/- 0.82 0.002% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 GLN 30 16.91 +/- 1.06 0.001% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 GLN 30 21.55 +/- 1.26 0.000% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 GLN 30 20.97 +/- 0.79 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 GLN 30 21.42 +/- 0.79 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 GLN 30 19.38 +/- 0.74 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 GLN 30 22.20 +/- 1.04 0.000% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 GLN 30 23.51 +/- 1.63 0.000% * 0.0153% (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 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 = 232.5: * O T HB2 LEU 31 - HA LEU 31 3.01 +/- 0.01 99.473% * 99.2507% (1.00 10.00 6.00 232.50) = 100.000% kept HG LEU 98 - HA LEU 31 8.05 +/- 0.92 0.373% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA LEU 31 10.35 +/- 0.51 0.063% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA LEU 31 11.35 +/- 0.61 0.037% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA LEU 31 13.38 +/- 0.67 0.014% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LEU 31 13.04 +/- 0.68 0.016% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA LEU 31 14.63 +/- 0.85 0.008% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LEU 31 14.42 +/- 0.52 0.008% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LEU 31 17.95 +/- 1.33 0.002% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA LEU 31 16.90 +/- 0.50 0.003% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LEU 31 19.00 +/- 0.75 0.002% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LEU 31 24.47 +/- 1.04 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.18 A, kept. Peak 226 (1.12, 3.61, 58.19 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 232.5: * O T HB3 LEU 31 - HA LEU 31 2.51 +/- 0.08 99.965% * 99.6763% (1.00 10.00 6.00 232.50) = 100.000% kept QG1 VAL 24 - HA LEU 31 10.64 +/- 0.79 0.021% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 20 - HA LEU 31 11.92 +/- 0.27 0.009% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA LEU 31 17.48 +/- 0.88 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HA LEU 31 15.26 +/- 0.51 0.002% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HA LEU 31 15.49 +/- 0.66 0.002% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HA LEU 31 20.37 +/- 0.99 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA LEU 31 25.22 +/- 1.20 0.000% * 0.0564% (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 227 (0.79, 3.61, 58.19 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 5.97, residual support = 232.5: * O T HG LEU 31 - HA LEU 31 3.08 +/- 0.51 81.893% * 99.6594% (0.80 10.00 5.97 232.50) = 99.989% kept QG1 VAL 41 - HA LEU 31 4.42 +/- 0.38 14.268% * 0.0310% (0.25 1.00 0.02 0.02) = 0.005% QD2 LEU 73 - HA LEU 31 5.53 +/- 0.33 3.835% * 0.1149% (0.92 1.00 0.02 3.29) = 0.005% QD1 ILE 56 - HA LEU 31 17.69 +/- 0.52 0.003% * 0.1242% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HA LEU 31 19.74 +/- 1.19 0.002% * 0.0705% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.11 A, kept. Peak 228 (0.00, 3.61, 58.19 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.82, residual support = 232.5: * T QD1 LEU 31 - HA LEU 31 3.54 +/- 0.25 100.000% *100.0000% (1.00 10.00 4.82 232.50) = 100.000% kept Distance limit 3.27 A violated in 0 structures by 0.31 A, kept. Peak 229 (0.07, 3.61, 58.19 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.71, residual support = 232.5: * T QD2 LEU 31 - HA LEU 31 2.32 +/- 0.60 99.323% * 99.6345% (1.00 10.00 5.71 232.50) = 99.998% kept T QG2 VAL 43 - HA LEU 31 6.52 +/- 0.67 0.603% * 0.2484% (0.25 10.00 0.02 0.02) = 0.002% QG2 VAL 83 - HA LEU 31 9.93 +/- 0.76 0.064% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 89 - HA LEU 31 12.92 +/- 0.93 0.010% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 2 structures by 0.10 A, kept. Peak 230 (3.61, 1.33, 40.94 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 6.0, residual support = 232.5: * O T HA LEU 31 - HB2 LEU 31 3.01 +/- 0.01 100.000% *100.0000% (1.00 10.00 6.00 232.50) = 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 = 232.5: * O T HB3 LEU 31 - HB2 LEU 31 1.75 +/- 0.00 99.991% * 99.6763% (1.00 10.00 6.00 232.50) = 100.000% kept QG1 VAL 24 - HB2 LEU 31 8.86 +/- 0.88 0.008% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB2 LEU 31 12.52 +/- 0.36 0.001% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 LEU 31 19.63 +/- 1.03 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 LEU 31 16.47 +/- 0.66 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HB2 LEU 31 16.51 +/- 0.80 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HB2 LEU 31 22.35 +/- 1.12 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 LEU 31 26.95 +/- 1.33 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 = 6.02, residual support = 232.5: * O T HG LEU 31 - HB2 LEU 31 2.53 +/- 0.33 99.011% * 99.6594% (0.80 10.00 6.02 232.50) = 99.999% kept QD2 LEU 73 - HB2 LEU 31 7.03 +/- 0.47 0.275% * 0.1149% (0.92 1.00 0.02 3.29) = 0.000% QG1 VAL 41 - HB2 LEU 31 5.97 +/- 0.51 0.714% * 0.0310% (0.25 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB2 LEU 31 18.82 +/- 0.64 0.001% * 0.1242% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HB2 LEU 31 21.65 +/- 1.28 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 = 232.5: * O T QD1 LEU 31 - HB2 LEU 31 2.64 +/- 0.15 100.000% *100.0000% (1.00 10.00 4.87 232.50) = 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 = 232.5: * O T QD2 LEU 31 - HB2 LEU 31 2.83 +/- 0.42 98.781% * 99.6345% (1.00 10.00 5.76 232.50) = 99.997% kept T QG2 VAL 43 - HB2 LEU 31 6.75 +/- 0.74 1.041% * 0.2484% (0.25 10.00 0.02 0.02) = 0.003% QG2 VAL 83 - HB2 LEU 31 8.92 +/- 0.73 0.157% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 89 - HB2 LEU 31 12.46 +/- 1.04 0.021% * 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 = 232.5: * O T HA LEU 31 - HB3 LEU 31 2.51 +/- 0.08 100.000% *100.0000% (1.00 10.00 6.00 232.50) = 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 = 232.5: * O T HB2 LEU 31 - HB3 LEU 31 1.75 +/- 0.00 99.974% * 99.2507% (1.00 10.00 6.00 232.50) = 100.000% kept HG LEU 98 - HB3 LEU 31 7.82 +/- 1.18 0.021% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 LEU 31 10.74 +/- 0.61 0.002% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 LEU 31 11.79 +/- 0.74 0.001% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LEU 31 13.05 +/- 0.78 0.001% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LEU 31 14.00 +/- 0.94 0.000% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB3 LEU 31 13.80 +/- 0.55 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LEU 31 16.25 +/- 1.13 0.000% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 88 - HB3 LEU 31 15.76 +/- 0.57 0.000% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB3 LEU 31 19.20 +/- 1.43 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HB3 LEU 31 19.50 +/- 1.00 0.000% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LEU 31 24.56 +/- 1.41 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 = 6.02, residual support = 232.5: * O T HG LEU 31 - HB3 LEU 31 2.85 +/- 0.18 91.508% * 98.0242% (0.80 10.00 6.02 232.50) = 99.990% kept T QD2 LEU 73 - HB3 LEU 31 6.98 +/- 0.66 0.568% * 1.1301% (0.92 10.00 0.02 3.29) = 0.007% QG1 VAL 41 - HB3 LEU 31 4.62 +/- 0.60 7.922% * 0.0305% (0.25 1.00 0.02 0.02) = 0.003% T HG3 LYS+ 121 - HB3 LEU 31 20.21 +/- 1.45 0.001% * 0.6931% (0.57 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB3 LEU 31 18.36 +/- 0.80 0.001% * 0.1221% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.23 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 = 232.5: * O T QD1 LEU 31 - HB3 LEU 31 2.13 +/- 0.08 100.000% *100.0000% (1.00 10.00 4.87 232.50) = 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 = 232.5: * O T QD2 LEU 31 - HB3 LEU 31 2.85 +/- 0.25 99.054% * 99.6345% (1.00 10.00 5.76 232.50) = 99.998% kept T QG2 VAL 43 - HB3 LEU 31 6.70 +/- 0.80 0.833% * 0.2484% (0.25 10.00 0.02 0.02) = 0.002% QG2 VAL 83 - HB3 LEU 31 9.36 +/- 0.83 0.095% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 89 - HB3 LEU 31 12.32 +/- 1.04 0.018% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.02 A, kept. Peak 242 (3.61, 0.79, 27.16 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 5.97, residual support = 232.5: * O T HA LEU 31 - HG LEU 31 3.08 +/- 0.51 100.000% *100.0000% (0.80 10.00 5.97 232.50) = 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 = 6.02, residual support = 232.5: * O T HB2 LEU 31 - HG LEU 31 2.53 +/- 0.33 99.724% * 99.2507% (0.80 10.00 6.02 232.50) = 100.000% kept HG LEU 98 - HG LEU 31 7.94 +/- 0.90 0.206% * 0.0522% (0.42 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG LEU 31 10.80 +/- 1.29 0.018% * 0.0958% (0.77 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG LEU 31 12.04 +/- 0.71 0.012% * 0.0795% (0.64 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG LEU 31 12.89 +/- 1.10 0.013% * 0.0721% (0.58 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG LEU 31 13.18 +/- 1.08 0.010% * 0.0829% (0.67 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG LEU 31 12.14 +/- 0.78 0.009% * 0.0408% (0.33 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG LEU 31 15.08 +/- 1.11 0.004% * 0.0890% (0.72 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG LEU 31 14.77 +/- 0.52 0.003% * 0.0372% (0.30 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG LEU 31 19.47 +/- 1.29 0.001% * 0.0642% (0.52 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG LEU 31 17.60 +/- 0.89 0.001% * 0.0372% (0.30 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG LEU 31 23.35 +/- 1.05 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 = 6.02, residual support = 232.5: * O T HB3 LEU 31 - HG LEU 31 2.85 +/- 0.18 99.623% * 99.4283% (0.80 10.00 6.02 232.50) = 100.000% kept QG1 VAL 24 - HG LEU 31 8.43 +/- 1.29 0.332% * 0.0446% (0.36 1.00 0.02 0.02) = 0.000% QB ALA 20 - HG LEU 31 11.32 +/- 0.59 0.031% * 0.0643% (0.52 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HG LEU 31 17.81 +/- 1.25 0.002% * 0.0992% (0.80 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 121 - HG LEU 31 21.03 +/- 1.01 0.001% * 0.2764% (0.22 10.00 0.02 0.02) = 0.000% QG1 VAL 107 - HG LEU 31 14.91 +/- 0.65 0.005% * 0.0174% (0.14 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HG LEU 31 14.82 +/- 0.74 0.006% * 0.0135% (0.11 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HG LEU 31 24.90 +/- 1.32 0.000% * 0.0563% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.54 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 = 5.0, residual support = 232.5: * O T QD1 LEU 31 - HG LEU 31 2.11 +/- 0.02 100.000% *100.0000% (0.80 10.00 5.00 232.50) = 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 = 5.89, residual support = 232.5: * O T QD2 LEU 31 - HG LEU 31 2.12 +/- 0.01 99.004% * 99.6345% (0.80 10.00 5.89 232.50) = 99.998% kept T QG2 VAL 43 - HG LEU 31 5.02 +/- 0.76 0.929% * 0.2484% (0.20 10.00 0.02 0.02) = 0.002% QG2 VAL 83 - HG LEU 31 7.65 +/- 0.97 0.061% * 0.0723% (0.58 1.00 0.02 0.02) = 0.000% QD1 ILE 89 - HG LEU 31 11.01 +/- 0.98 0.006% * 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 = 232.5: * T HA LEU 31 - QD1 LEU 31 3.54 +/- 0.25 100.000% *100.0000% (1.00 10.00 4.82 232.50) = 100.000% kept Distance limit 3.66 A violated in 0 structures by 0.02 A, kept. Peak 249 (1.33, 0.00, 23.44 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.87, residual support = 232.5: * O T HB2 LEU 31 - QD1 LEU 31 2.64 +/- 0.15 97.729% * 99.2507% (1.00 10.00 4.87 232.50) = 99.999% kept HG LEU 98 - QD1 LEU 31 5.44 +/- 0.83 2.029% * 0.0522% (0.53 1.00 0.02 0.02) = 0.001% HB3 LEU 80 - QD1 LEU 31 9.09 +/- 0.83 0.073% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD1 LEU 31 10.15 +/- 0.91 0.037% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD1 LEU 31 10.45 +/- 0.59 0.030% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 31 10.73 +/- 0.61 0.025% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 31 9.70 +/- 0.49 0.044% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD1 LEU 31 12.85 +/- 1.05 0.009% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 31 11.31 +/- 0.43 0.017% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 31 14.38 +/- 0.94 0.004% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 31 16.24 +/- 1.02 0.002% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 31 18.65 +/- 1.17 0.001% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.52 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 = 232.5: * O T HB3 LEU 31 - QD1 LEU 31 2.13 +/- 0.08 99.866% * 99.6763% (1.00 10.00 4.87 232.50) = 100.000% kept QG1 VAL 24 - QD1 LEU 31 7.16 +/- 0.89 0.116% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 20 - QD1 LEU 31 10.48 +/- 0.53 0.008% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - QD1 LEU 31 14.69 +/- 1.07 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - QD1 LEU 31 11.84 +/- 0.68 0.004% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QD1 LEU 31 11.86 +/- 0.84 0.004% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD1 LEU 31 16.79 +/- 0.93 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - QD1 LEU 31 20.55 +/- 1.39 0.000% * 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 251 (0.79, 0.00, 23.44 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 5.0, residual support = 232.5: * O T HG LEU 31 - QD1 LEU 31 2.11 +/- 0.02 97.471% * 99.6594% (0.80 10.00 5.00 232.50) = 99.998% kept QD2 LEU 73 - QD1 LEU 31 5.45 +/- 1.01 0.821% * 0.1149% (0.92 1.00 0.02 3.29) = 0.001% QG1 VAL 41 - QD1 LEU 31 4.28 +/- 0.44 1.706% * 0.0310% (0.25 1.00 0.02 0.02) = 0.001% QD1 ILE 56 - QD1 LEU 31 14.00 +/- 0.75 0.001% * 0.1242% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - QD1 LEU 31 16.15 +/- 0.99 0.001% * 0.0705% (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 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 = 232.5: * O T QD2 LEU 31 - QD1 LEU 31 2.07 +/- 0.07 94.111% * 99.6345% (1.00 10.00 4.62 232.50) = 99.985% kept T QG2 VAL 43 - QD1 LEU 31 3.92 +/- 0.86 5.646% * 0.2484% (0.25 10.00 0.02 0.02) = 0.015% QG2 VAL 83 - QD1 LEU 31 6.00 +/- 0.73 0.217% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 89 - QD1 LEU 31 8.36 +/- 0.88 0.027% * 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 = 232.5: * T HA LEU 31 - QD2 LEU 31 2.32 +/- 0.60 99.394% * 99.9324% (1.00 10.00 5.71 232.50) = 100.000% kept T HA LEU 31 - QG2 VAL 43 6.52 +/- 0.67 0.606% * 0.0676% (0.07 10.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 2 structures by 0.09 A, kept. Peak 255 (1.33, 0.07, 21.81 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 232.5: * O T HB2 LEU 31 - QD2 LEU 31 2.83 +/- 0.42 90.160% * 98.7715% (1.00 10.00 5.76 232.50) = 99.997% kept HG LEU 98 - QD2 LEU 31 6.21 +/- 1.02 2.395% * 0.0520% (0.53 1.00 0.02 0.02) = 0.001% T HB2 LEU 31 - QG2 VAL 43 6.75 +/- 0.74 0.923% * 0.0668% (0.07 10.00 0.02 0.02) = 0.001% T QB ALA 84 - QD2 LEU 31 10.11 +/- 0.52 0.052% * 0.4061% (0.41 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QG2 VAL 43 5.40 +/- 0.51 3.202% * 0.0054% (0.05 1.00 0.02 15.33) = 0.000% HB3 ASP- 44 - QD2 LEU 31 9.19 +/- 0.84 0.134% * 0.0791% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD2 LEU 31 8.95 +/- 0.70 0.110% * 0.0953% (0.97 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QG2 VAL 43 6.78 +/- 0.87 0.789% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 98 - QG2 VAL 43 6.13 +/- 0.78 1.422% * 0.0035% (0.04 1.00 0.02 0.32) = 0.000% HG2 LYS+ 99 - QD2 LEU 31 10.66 +/- 1.06 0.058% * 0.0825% (0.84 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD2 LEU 31 10.75 +/- 0.65 0.046% * 0.0717% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD2 LEU 31 11.62 +/- 1.24 0.037% * 0.0886% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 84 - QG2 VAL 43 7.33 +/- 0.36 0.391% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD2 LEU 31 12.42 +/- 0.54 0.015% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QG2 VAL 43 9.69 +/- 0.50 0.078% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD2 LEU 31 15.59 +/- 1.61 0.006% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD2 LEU 31 13.99 +/- 0.75 0.009% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QG2 VAL 43 9.61 +/- 0.43 0.077% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 88 - QG2 VAL 43 9.90 +/- 0.60 0.063% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD2 LEU 31 18.91 +/- 1.00 0.002% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QG2 VAL 43 12.41 +/- 0.53 0.017% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QG2 VAL 43 15.01 +/- 0.77 0.006% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QG2 VAL 43 14.38 +/- 0.44 0.007% * 0.0049% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 124 - QG2 VAL 43 15.73 +/- 0.78 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 = 232.5: * O T HB3 LEU 31 - QD2 LEU 31 2.85 +/- 0.25 97.214% * 99.5873% (1.00 10.00 5.76 232.50) = 99.999% kept T HB3 LEU 31 - QG2 VAL 43 6.70 +/- 0.80 0.818% * 0.0674% (0.07 10.00 0.02 0.02) = 0.001% QG1 VAL 24 - QD2 LEU 31 7.36 +/- 0.94 0.572% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 20 - QD2 LEU 31 8.90 +/- 0.44 0.123% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - QG2 VAL 43 7.15 +/- 1.11 0.706% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 20 - QG2 VAL 43 7.83 +/- 0.54 0.255% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - QD2 LEU 31 13.96 +/- 1.20 0.008% * 0.0994% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - QD2 LEU 31 11.86 +/- 0.76 0.020% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QD2 LEU 31 11.77 +/- 0.80 0.021% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - QG2 VAL 43 11.66 +/- 0.63 0.024% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QG2 VAL 43 8.70 +/- 0.52 0.139% * 0.0009% (0.01 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - QG2 VAL 43 9.34 +/- 0.47 0.089% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD2 LEU 31 16.90 +/- 1.35 0.002% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - QD2 LEU 31 19.90 +/- 1.25 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - QG2 VAL 43 16.49 +/- 0.90 0.003% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QG2 VAL 43 15.61 +/- 0.78 0.004% * 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 = 5.88, residual support = 232.2: * O T HG LEU 31 - QD2 LEU 31 2.12 +/- 0.01 69.727% * 98.6764% (0.80 10.00 5.89 232.50) = 99.862% kept QD2 LEU 73 - QG2 VAL 43 3.74 +/- 1.72 24.626% * 0.2887% (0.06 1.00 0.75 8.24) = 0.103% QD2 LEU 73 - QD2 LEU 31 3.89 +/- 0.96 3.211% * 0.7295% (0.92 1.00 0.13 3.29) = 0.034% QG1 VAL 41 - QD2 LEU 31 4.52 +/- 0.94 1.907% * 0.0307% (0.25 1.00 0.02 0.02) = 0.001% T HG LEU 31 - QG2 VAL 43 5.02 +/- 0.76 0.445% * 0.0668% (0.05 10.00 0.02 0.02) = 0.000% QG1 VAL 41 - QG2 VAL 43 6.60 +/- 0.31 0.076% * 0.0021% (0.02 1.00 0.02 1.95) = 0.000% QD1 ILE 56 - QD2 LEU 31 13.55 +/- 0.69 0.001% * 0.1230% (1.00 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QG2 VAL 43 10.34 +/- 0.48 0.006% * 0.0083% (0.07 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - QD2 LEU 31 16.33 +/- 1.32 0.000% * 0.0698% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - QG2 VAL 43 15.04 +/- 0.95 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 = 232.5: * O T QD1 LEU 31 - QD2 LEU 31 2.07 +/- 0.07 94.337% * 99.9324% (1.00 10.00 4.62 232.50) = 99.996% kept T QD1 LEU 31 - QG2 VAL 43 3.92 +/- 0.86 5.663% * 0.0676% (0.07 10.00 0.02 0.02) = 0.004% 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 = 0.673, support = 2.87, residual support = 39.4: * O T QB GLN 32 - HA GLN 32 2.36 +/- 0.11 75.129% * 43.8088% (0.69 10.00 2.96 43.11) = 90.415% kept T QB GLN 32 - HA GLU- 29 3.05 +/- 0.46 22.145% * 10.3075% (0.45 10.00 0.72 0.11) = 6.270% kept T QB GLN 32 - HA LYS+ 33 4.21 +/- 0.28 2.676% * 45.0822% (0.71 10.00 4.68 13.68) = 3.314% kept HG3 GLU- 100 - HA GLN 32 10.86 +/- 1.50 0.013% * 0.0351% (0.55 1.00 0.02 0.02) = 0.000% HB VAL 24 - HA GLU- 29 10.07 +/- 0.48 0.013% * 0.0283% (0.44 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA LYS+ 33 11.09 +/- 1.30 0.009% * 0.0361% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 24 - HA GLN 32 13.76 +/- 0.63 0.002% * 0.0434% (0.68 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HA LYS+ 33 13.17 +/- 2.42 0.008% * 0.0070% (0.11 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA LYS+ 33 15.92 +/- 1.02 0.001% * 0.0416% (0.65 1.00 0.02 0.02) = 0.000% HB VAL 24 - HA LYS+ 33 16.48 +/- 0.45 0.001% * 0.0447% (0.70 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA GLU- 29 15.96 +/- 1.29 0.001% * 0.0228% (0.36 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA GLN 32 18.99 +/- 0.59 0.000% * 0.0404% (0.63 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HA GLU- 29 15.01 +/- 1.97 0.002% * 0.0044% (0.07 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HA GLN 32 16.80 +/- 2.05 0.001% * 0.0068% (0.11 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA GLU- 29 20.74 +/- 1.19 0.000% * 0.0263% (0.41 1.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HA LYS+ 33 26.35 +/- 0.39 0.000% * 0.0892% (0.14 10.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HA GLN 32 26.99 +/- 0.62 0.000% * 0.0867% (0.14 10.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HA GLU- 29 26.99 +/- 0.56 0.000% * 0.0564% (0.09 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HA GLN 32 29.55 +/- 1.96 0.000% * 0.0867% (0.14 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HA LYS+ 33 30.65 +/- 1.75 0.000% * 0.0892% (0.14 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HA GLU- 29 28.70 +/- 1.78 0.000% * 0.0564% (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 = 0.682, support = 3.17, residual support = 38.0: * O T QG GLN 32 - HA GLN 32 2.48 +/- 0.23 77.843% * 43.0111% (0.69 10.00 3.08 43.11) = 83.978% kept T QG GLN 32 - HA LYS+ 33 4.37 +/- 1.13 11.557% * 44.2614% (0.71 10.00 4.35 13.68) = 12.830% kept T QG GLN 32 - HA GLU- 29 4.01 +/- 0.94 10.575% * 12.0343% (0.45 10.00 0.86 0.11) = 3.192% kept T HB2 GLU- 100 - HA GLN 32 11.27 +/- 0.89 0.012% * 0.1196% (0.19 10.00 0.02 0.02) = 0.000% T HB2 GLU- 100 - HA LYS+ 33 12.31 +/- 0.65 0.006% * 0.1231% (0.20 10.00 0.02 0.02) = 0.000% T HB2 GLU- 100 - HA GLU- 29 16.57 +/- 0.75 0.001% * 0.0778% (0.12 10.00 0.02 0.02) = 0.000% QG GLU- 79 - HA GLU- 29 14.01 +/- 0.96 0.003% * 0.0243% (0.39 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HA GLN 32 17.70 +/- 0.97 0.001% * 0.0373% (0.60 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HA LYS+ 33 18.69 +/- 0.93 0.001% * 0.0384% (0.61 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA GLN 32 20.94 +/- 0.89 0.000% * 0.0261% (0.42 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA LYS+ 33 21.79 +/- 0.54 0.000% * 0.0268% (0.43 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLN 32 19.14 +/- 0.68 0.000% * 0.0096% (0.15 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLU- 29 17.94 +/- 0.47 0.001% * 0.0062% (0.10 1.00 0.02 0.02) = 0.000% T HB2 GLN 116 - HA LYS+ 33 28.08 +/- 0.63 0.000% * 0.0876% (0.14 10.00 0.02 0.02) = 0.000% HB VAL 107 - HA GLU- 29 22.33 +/- 0.54 0.000% * 0.0170% (0.27 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA LYS+ 33 20.88 +/- 0.59 0.000% * 0.0099% (0.16 1.00 0.02 0.02) = 0.000% T HB2 GLN 116 - HA GLU- 29 29.72 +/- 0.61 0.000% * 0.0554% (0.09 10.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA LYS+ 33 24.82 +/- 0.58 0.000% * 0.0099% (0.16 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLN 32 25.12 +/- 0.76 0.000% * 0.0096% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLU- 29 25.53 +/- 0.58 0.000% * 0.0062% (0.10 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA GLN 32 28.27 +/- 0.84 0.000% * 0.0085% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.87 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 = 0.714, support = 2.75, residual support = 37.0: * O T HA GLN 32 - QB GLN 32 2.36 +/- 0.11 75.164% * 38.4895% (0.69 10.00 2.96 43.11) = 84.837% kept T HA GLU- 29 - QB GLN 32 3.05 +/- 0.46 22.152% * 18.1673% (0.90 10.00 0.72 0.11) = 11.801% kept T HA LYS+ 33 - QB GLN 32 4.21 +/- 0.28 2.677% * 42.8220% (0.76 10.00 4.68 13.68) = 3.362% kept HA VAL 18 - QB GLN 32 14.00 +/- 0.69 0.002% * 0.0517% (0.92 1.00 0.02 0.02) = 0.000% HA VAL 70 - QB GLN 32 12.64 +/- 0.50 0.003% * 0.0251% (0.45 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QB GLN 32 14.57 +/- 0.98 0.001% * 0.0541% (0.97 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - QB GLN 32 26.19 +/- 1.24 0.000% * 0.2727% (0.49 10.00 0.02 0.02) = 0.000% HA ALA 88 - QB GLN 32 20.07 +/- 0.86 0.000% * 0.0407% (0.73 1.00 0.02 0.02) = 0.000% HA SER 48 - QB GLN 32 23.61 +/- 0.68 0.000% * 0.0517% (0.92 1.00 0.02 0.02) = 0.000% HA GLN 116 - QB GLN 32 24.29 +/- 0.58 0.000% * 0.0251% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.99 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 = 3.17, residual support = 43.1: * O T QG GLN 32 - QB GLN 32 2.11 +/- 0.02 99.996% * 99.7611% (1.00 10.00 3.17 43.11) = 100.000% kept HB2 GLU- 100 - QB GLN 32 12.25 +/- 0.84 0.003% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% QG GLU- 79 - QB GLN 32 14.92 +/- 0.98 0.001% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 107 - QB GLN 32 19.91 +/- 0.71 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - QB GLN 32 17.39 +/- 0.69 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - QB GLN 32 23.13 +/- 0.60 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - QB GLN 32 26.39 +/- 0.63 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 = 0.71, support = 3.11, residual support = 36.5: * O T HA GLN 32 - QG GLN 32 2.48 +/- 0.23 77.855% * 37.2176% (0.69 10.00 3.08 43.11) = 80.551% kept T HA LYS+ 33 - QG GLN 32 4.37 +/- 1.13 11.560% * 41.4069% (0.76 10.00 4.35 13.68) = 13.306% kept T HA GLU- 29 - QG GLN 32 4.01 +/- 0.94 10.576% * 20.8903% (0.90 10.00 0.86 0.11) = 6.142% kept HA VAL 70 - QG GLN 32 12.93 +/- 0.51 0.005% * 0.0243% (0.45 1.00 0.02 0.02) = 0.000% HA VAL 18 - QG GLN 32 14.78 +/- 0.46 0.002% * 0.0500% (0.92 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QG GLN 32 15.17 +/- 1.45 0.002% * 0.0523% (0.97 1.00 0.02 0.02) = 0.000% T HA GLN 116 - QG GLN 32 24.76 +/- 0.68 0.000% * 0.2429% (0.45 10.00 0.02 0.02) = 0.000% HA ALA 88 - QG GLN 32 20.59 +/- 1.34 0.000% * 0.0393% (0.73 1.00 0.02 0.02) = 0.000% HA SER 48 - QG GLN 32 24.48 +/- 1.43 0.000% * 0.0500% (0.92 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QG GLN 32 26.96 +/- 1.50 0.000% * 0.0264% (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 = 3.17, residual support = 43.1: * O T QB GLN 32 - QG GLN 32 2.11 +/- 0.02 99.988% * 99.6746% (1.00 10.00 3.17 43.11) = 100.000% kept HG3 GLU- 100 - QG GLN 32 11.50 +/- 1.38 0.006% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 24 - QG GLN 32 12.12 +/- 1.46 0.004% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - QG GLN 32 14.52 +/- 2.07 0.002% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - QG GLN 32 17.90 +/- 0.97 0.000% * 0.0920% (0.92 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - QG GLN 32 25.34 +/- 0.70 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - QG GLN 32 27.54 +/- 1.98 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.65 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 = 6.37, residual support = 155.7: * O T QB LYS+ 33 - HA LYS+ 33 2.23 +/- 0.09 98.668% * 96.5845% (1.00 10.00 6.37 155.75) = 99.998% kept T QB LYS+ 33 - HA GLN 32 5.34 +/- 0.20 0.544% * 0.2484% (0.26 10.00 0.02 13.68) = 0.001% T QB LYS+ 33 - HA GLU- 29 6.14 +/- 0.71 0.306% * 0.2697% (0.28 10.00 0.02 0.02) = 0.001% HB3 GLN 30 - HA GLU- 29 5.79 +/- 0.12 0.333% * 0.0067% (0.07 1.00 0.02 25.30) = 0.000% HB3 GLN 30 - HA LYS+ 33 7.90 +/- 0.34 0.054% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LYS+ 33 9.81 +/- 0.19 0.014% * 0.0397% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLN 32 7.59 +/- 0.13 0.065% * 0.0062% (0.06 1.00 0.02 1.69) = 0.000% T QB LYS+ 81 - HA GLU- 29 16.68 +/- 0.49 0.001% * 0.2602% (0.27 10.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HA LYS+ 33 21.81 +/- 0.59 0.000% * 0.9321% (0.97 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA GLN 32 10.61 +/- 0.25 0.009% * 0.0102% (0.11 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HA GLN 32 19.46 +/- 0.56 0.000% * 0.2397% (0.25 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA LYS+ 33 16.67 +/- 0.61 0.001% * 0.0892% (0.92 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA LYS+ 33 18.35 +/- 0.71 0.000% * 0.0914% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA LYS+ 33 18.64 +/- 0.72 0.000% * 0.0914% (0.95 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA GLN 32 15.72 +/- 1.20 0.001% * 0.0235% (0.24 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LYS+ 33 19.63 +/- 0.46 0.000% * 0.0947% (0.98 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLN 32 16.85 +/- 1.01 0.001% * 0.0235% (0.24 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA GLU- 29 15.73 +/- 0.39 0.001% * 0.0111% (0.11 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLU- 29 18.68 +/- 0.83 0.000% * 0.0255% (0.26 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLN 32 18.80 +/- 0.90 0.000% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA GLU- 29 19.26 +/- 0.98 0.000% * 0.0255% (0.26 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLN 32 19.54 +/- 0.75 0.000% * 0.0229% (0.24 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LYS+ 33 29.81 +/- 1.25 0.000% * 0.2408% (0.25 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLU- 29 21.52 +/- 0.63 0.000% * 0.0249% (0.26 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLU- 29 21.76 +/- 0.62 0.000% * 0.0264% (0.27 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA LYS+ 33 28.32 +/- 0.77 0.000% * 0.0957% (0.99 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 33 26.21 +/- 0.49 0.000% * 0.0547% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA LYS+ 33 23.27 +/- 1.19 0.000% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLU- 29 24.13 +/- 0.53 0.000% * 0.0267% (0.28 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA GLU- 29 28.36 +/- 0.99 0.000% * 0.0672% (0.07 10.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA LYS+ 33 30.08 +/- 1.20 0.000% * 0.0932% (0.97 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA GLN 32 28.96 +/- 1.27 0.000% * 0.0619% (0.06 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLN 32 25.67 +/- 1.02 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA GLU- 29 25.50 +/- 0.63 0.000% * 0.0153% (0.16 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLU- 29 28.52 +/- 1.55 0.000% * 0.0260% (0.27 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA GLN 32 25.82 +/- 0.76 0.000% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 33 27.09 +/- 1.13 0.000% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLN 32 30.07 +/- 1.20 0.000% * 0.0240% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA GLN 32 24.62 +/- 1.26 0.000% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 29 24.69 +/- 1.38 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA GLU- 29 27.05 +/- 1.08 0.000% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLN 32 25.24 +/- 1.44 0.000% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.78 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 = 6.17, residual support = 155.7: * O T HG3 LYS+ 33 - HA LYS+ 33 3.10 +/- 0.20 93.413% * 94.7097% (1.00 10.00 6.17 155.75) = 99.983% kept T HG3 LYS+ 33 - HA GLU- 29 7.35 +/- 1.90 2.884% * 0.2644% (0.28 10.00 0.02 0.02) = 0.009% T HG3 LYS+ 33 - HA GLN 32 6.20 +/- 0.89 2.977% * 0.2436% (0.26 10.00 0.02 13.68) = 0.008% QB ALA 12 - HA LYS+ 33 14.20 +/- 3.40 0.088% * 0.0758% (0.80 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA LYS+ 33 16.55 +/- 1.51 0.005% * 0.8959% (0.95 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 33 11.36 +/- 0.61 0.042% * 0.0914% (0.97 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA GLN 32 14.25 +/- 1.82 0.013% * 0.2304% (0.24 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA GLU- 29 10.01 +/- 0.40 0.090% * 0.0255% (0.27 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 33 12.54 +/- 0.59 0.024% * 0.0939% (0.99 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 33 11.27 +/- 0.52 0.043% * 0.0498% (0.53 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA GLN 32 9.48 +/- 0.92 0.145% * 0.0128% (0.14 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 33 20.53 +/- 1.19 0.001% * 0.9387% (0.99 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA LYS+ 33 20.32 +/- 0.87 0.001% * 0.7584% (0.80 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA GLN 32 11.62 +/- 0.35 0.036% * 0.0235% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA GLU- 29 15.93 +/- 3.66 0.040% * 0.0212% (0.22 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA GLN 32 18.37 +/- 1.26 0.002% * 0.1950% (0.21 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA GLU- 29 19.06 +/- 1.60 0.002% * 0.2501% (0.26 10.00 0.02 0.02) = 0.000% HB VAL 42 - HA GLN 32 12.95 +/- 0.66 0.020% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA GLU- 29 12.78 +/- 0.63 0.020% * 0.0139% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA GLN 32 17.44 +/- 3.56 0.013% * 0.0195% (0.21 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA GLU- 29 14.54 +/- 0.60 0.010% * 0.0262% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 33 13.33 +/- 0.90 0.017% * 0.0146% (0.15 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA GLU- 29 20.98 +/- 0.91 0.001% * 0.2117% (0.22 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA GLU- 29 22.70 +/- 1.20 0.001% * 0.2621% (0.28 10.00 0.02 0.02) = 0.000% HG LEU 98 - HA GLN 32 11.49 +/- 1.17 0.046% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA GLN 32 22.92 +/- 1.02 0.001% * 0.2414% (0.25 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 33 16.91 +/- 0.43 0.004% * 0.0263% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA GLU- 29 13.32 +/- 0.76 0.016% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA GLU- 29 14.91 +/- 0.46 0.008% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA GLU- 29 14.32 +/- 0.81 0.011% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA GLU- 29 15.29 +/- 0.32 0.007% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 33 19.15 +/- 0.49 0.002% * 0.0211% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 33 18.37 +/- 0.51 0.002% * 0.0146% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA GLN 32 17.18 +/- 0.26 0.003% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA GLN 32 16.91 +/- 0.51 0.004% * 0.0054% (0.06 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA GLN 32 16.37 +/- 0.56 0.005% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA LYS+ 33 22.98 +/- 1.79 0.001% * 0.0236% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 33 24.45 +/- 0.72 0.000% * 0.0236% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 33 30.88 +/- 0.57 0.000% * 0.0849% (0.90 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA GLN 32 22.70 +/- 1.94 0.001% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA GLU- 29 23.09 +/- 0.71 0.001% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA GLN 32 23.55 +/- 0.82 0.001% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA GLN 32 30.67 +/- 0.89 0.000% * 0.0218% (0.23 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA GLU- 29 31.34 +/- 0.52 0.000% * 0.0237% (0.25 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA GLU- 29 26.09 +/- 1.62 0.000% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.21 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 = 4.94, residual support = 155.7: * T QD LYS+ 33 - HA LYS+ 33 3.18 +/- 0.80 97.201% * 97.7340% (1.00 10.00 4.94 155.75) = 99.992% kept T QD LYS+ 33 - HA GLU- 29 6.75 +/- 1.57 1.516% * 0.2729% (0.28 10.00 0.02 0.02) = 0.004% T QD LYS+ 33 - HA GLN 32 6.59 +/- 1.25 1.254% * 0.2513% (0.26 10.00 0.02 13.68) = 0.003% HD2 LYS+ 74 - HA LYS+ 33 18.08 +/- 0.84 0.005% * 0.0553% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 33 20.69 +/- 0.36 0.002% * 0.0848% (0.87 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 33 31.88 +/- 0.87 0.000% * 0.8765% (0.90 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA GLU- 29 16.77 +/- 0.63 0.008% * 0.0154% (0.16 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA LYS+ 33 23.37 +/- 0.86 0.001% * 0.0977% (1.00 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA GLN 32 18.25 +/- 0.75 0.005% * 0.0142% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 57 - HA GLU- 29 20.13 +/- 0.59 0.003% * 0.0237% (0.24 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA GLN 32 30.66 +/- 1.29 0.000% * 0.2254% (0.23 10.00 0.02 0.02) = 0.000% QB ALA 57 - HA GLN 32 21.11 +/- 0.43 0.002% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA GLU- 29 31.84 +/- 0.88 0.000% * 0.2447% (0.25 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA GLN 32 24.82 +/- 1.15 0.001% * 0.0251% (0.26 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA GLU- 29 27.61 +/- 0.81 0.000% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA LYS+ 33 31.17 +/- 0.81 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA GLU- 29 29.62 +/- 1.14 0.000% * 0.0054% (0.06 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA GLN 32 31.16 +/- 0.81 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.15 A, kept. Peak 274 (2.92, 4.01, 59.34 ppm): 24 chemical-shift based assignments, quality = 0.854, support = 5.22, residual support = 131.7: * T QE LYS+ 33 - HA LYS+ 33 3.48 +/- 0.78 35.605% * 71.2800% (1.00 10.00 5.61 155.75) = 82.547% kept T HB2 ASN 35 - HA GLN 32 3.22 +/- 0.64 49.423% * 6.2529% (0.09 10.00 2.31 7.55) = 10.051% kept T HB2 ASN 28 - HA GLU- 29 3.83 +/- 0.16 11.631% * 19.5065% (0.27 10.00 4.91 31.70) = 7.379% kept T HB2 ASN 35 - HA LYS+ 33 5.77 +/- 0.30 0.972% * 0.2431% (0.34 10.00 0.02 0.70) = 0.008% T QE LYS+ 33 - HA GLN 32 6.60 +/- 1.53 1.056% * 0.1833% (0.26 10.00 0.02 13.68) = 0.006% T QE LYS+ 33 - HA GLU- 29 6.86 +/- 1.87 0.852% * 0.1990% (0.28 10.00 0.02 0.02) = 0.006% T HB2 ASN 28 - HA GLN 32 7.11 +/- 0.44 0.312% * 0.1797% (0.25 10.00 0.02 0.02) = 0.002% T HB2 ASN 28 - HA LYS+ 33 10.13 +/- 0.43 0.038% * 0.6987% (0.98 10.00 0.02 0.02) = 0.001% T HB2 ASN 35 - HA GLU- 29 8.76 +/- 0.67 0.086% * 0.0679% (0.10 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HA LYS+ 33 19.53 +/- 1.31 0.001% * 0.6393% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - HA LYS+ 33 12.82 +/- 1.00 0.010% * 0.0110% (0.15 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HA GLU- 29 21.35 +/- 1.52 0.000% * 0.1785% (0.25 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA GLU- 29 16.68 +/- 0.62 0.002% * 0.0443% (0.06 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA LYS+ 33 20.89 +/- 0.72 0.000% * 0.1587% (0.22 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HA GLN 32 21.75 +/- 1.19 0.000% * 0.1644% (0.23 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA GLU- 29 14.95 +/- 0.43 0.003% * 0.0137% (0.19 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LYS+ 33 19.14 +/- 0.55 0.001% * 0.0490% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA GLN 32 15.59 +/- 0.71 0.003% * 0.0126% (0.18 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA GLN 32 19.94 +/- 0.53 0.001% * 0.0408% (0.06 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - HA GLN 32 15.84 +/- 0.96 0.003% * 0.0028% (0.04 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LYS+ 33 25.46 +/- 0.74 0.000% * 0.0461% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA GLU- 29 20.94 +/- 0.61 0.000% * 0.0129% (0.18 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HA GLU- 29 18.72 +/- 0.85 0.001% * 0.0031% (0.04 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA GLN 32 24.10 +/- 0.64 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 = 6.37, residual support = 155.7: * O T HA LYS+ 33 - QB LYS+ 33 2.23 +/- 0.09 98.714% * 98.1731% (1.00 10.00 6.37 155.75) = 99.995% kept T HA GLU- 29 - QB LYS+ 33 6.14 +/- 0.71 0.306% * 0.9474% (0.97 10.00 0.02 0.02) = 0.003% T HA GLN 32 - QB LYS+ 33 5.34 +/- 0.20 0.545% * 0.2730% (0.28 10.00 0.02 13.68) = 0.002% HB2 SER 37 - QB LYS+ 33 5.94 +/- 0.70 0.388% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HA VAL 70 - QB LYS+ 33 8.82 +/- 0.87 0.035% * 0.0852% (0.87 1.00 0.02 0.02) = 0.000% HA VAL 18 - QB LYS+ 33 10.31 +/- 0.60 0.011% * 0.0929% (0.95 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QB LYS+ 33 17.09 +/- 0.98 0.001% * 0.0880% (0.90 1.00 0.02 0.02) = 0.000% HA GLN 116 - QB LYS+ 33 21.38 +/- 0.62 0.000% * 0.0852% (0.87 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - QB LYS+ 33 24.99 +/- 1.17 0.000% * 0.1515% (0.15 10.00 0.02 0.02) = 0.000% HA SER 48 - QB LYS+ 33 22.79 +/- 0.91 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% HA ALA 88 - QB LYS+ 33 21.78 +/- 0.65 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 = 155.7: * O T HG3 LYS+ 33 - QB LYS+ 33 2.46 +/- 0.09 99.513% * 96.3761% (1.00 10.00 6.19 155.75) = 99.999% kept QB ALA 12 - QB LYS+ 33 11.67 +/- 2.85 0.324% * 0.0772% (0.80 1.00 0.02 0.02) = 0.000% T QB LEU 98 - QB LYS+ 33 9.87 +/- 0.49 0.025% * 0.5071% (0.53 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - QB LYS+ 33 8.14 +/- 0.66 0.085% * 0.0930% (0.97 1.00 0.02 0.02) = 0.000% HB VAL 42 - QB LYS+ 33 9.75 +/- 0.73 0.028% * 0.0955% (0.99 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QB LYS+ 33 15.38 +/- 1.17 0.002% * 0.9117% (0.95 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QB LYS+ 33 16.42 +/- 1.23 0.001% * 0.9552% (0.99 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QB LYS+ 33 17.51 +/- 0.88 0.001% * 0.7717% (0.80 10.00 0.02 0.02) = 0.000% HG LEU 98 - QB LYS+ 33 11.30 +/- 0.87 0.012% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB LYS+ 33 13.05 +/- 0.49 0.005% * 0.0268% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QB LYS+ 33 15.00 +/- 0.72 0.002% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - QB LYS+ 33 16.09 +/- 0.61 0.001% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QB LYS+ 33 19.92 +/- 1.62 0.000% * 0.0240% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QB LYS+ 33 20.15 +/- 0.75 0.000% * 0.0240% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QB LYS+ 33 25.99 +/- 0.62 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 = 155.7: * O T QD LYS+ 33 - QB LYS+ 33 2.33 +/- 0.27 99.996% * 97.3258% (1.00 10.00 5.06 155.75) = 100.000% kept T HD2 LYS+ 74 - QB LYS+ 33 14.15 +/- 0.82 0.003% * 0.5510% (0.57 10.00 0.02 0.02) = 0.000% T HB3 LEU 123 - QB LYS+ 33 19.93 +/- 0.87 0.000% * 0.9733% (1.00 10.00 0.02 0.02) = 0.000% QB ALA 57 - QB LYS+ 33 16.78 +/- 0.37 0.001% * 0.0844% (0.87 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QB LYS+ 33 27.20 +/- 0.81 0.000% * 0.8728% (0.90 10.00 0.02 0.02) = 0.000% T HG3 ARG+ 54 - QB LYS+ 33 25.83 +/- 0.78 0.000% * 0.1926% (0.20 10.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 280 (2.92, 1.86, 32.27 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.63, residual support = 155.7: * T QE LYS+ 33 - QB LYS+ 33 2.68 +/- 0.65 98.761% * 98.6189% (1.00 10.00 5.63 155.75) = 99.999% kept HB2 ASN 35 - QB LYS+ 33 6.57 +/- 0.51 1.008% * 0.0336% (0.34 1.00 0.02 0.70) = 0.000% HB2 ASN 28 - QB LYS+ 33 8.77 +/- 0.64 0.168% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - QB LYS+ 33 15.71 +/- 1.21 0.005% * 0.8844% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - QB LYS+ 33 10.87 +/- 1.16 0.050% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - QB LYS+ 33 16.85 +/- 0.79 0.003% * 0.2196% (0.22 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QB LYS+ 33 16.41 +/- 0.62 0.004% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QB LYS+ 33 21.01 +/- 0.82 0.001% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 5.43 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 = 0.99, support = 6.12, residual support = 154.3: * O T HA LYS+ 33 - HG3 LYS+ 33 3.10 +/- 0.20 87.428% * 74.2013% (1.00 10.00 6.17 155.75) = 99.044% kept T HA GLN 32 - HG3 LYS+ 33 6.20 +/- 0.89 2.928% * 20.6307% (0.28 10.00 4.44 13.68) = 0.922% T HA GLU- 29 - HG3 LYS+ 33 7.35 +/- 1.90 2.867% * 0.7161% (0.97 10.00 0.02 0.02) = 0.031% HB2 SER 37 - HG3 LYS+ 33 6.19 +/- 2.00 6.075% * 0.0165% (0.22 1.00 0.02 0.02) = 0.002% HA VAL 18 - HG3 LYS+ 65 8.04 +/- 1.07 0.418% * 0.0606% (0.82 1.00 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 33 9.58 +/- 1.34 0.129% * 0.0644% (0.87 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 LYS+ 33 11.69 +/- 0.63 0.035% * 0.0702% (0.95 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 LYS+ 102 16.55 +/- 1.51 0.004% * 0.3686% (0.50 10.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 102 14.25 +/- 1.82 0.013% * 0.1025% (0.14 10.00 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 65 13.09 +/- 0.89 0.019% * 0.0556% (0.75 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 LYS+ 65 20.53 +/- 1.19 0.001% * 0.6408% (0.86 10.00 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 65 13.73 +/- 0.99 0.013% * 0.0556% (0.75 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 LYS+ 102 19.06 +/- 1.60 0.002% * 0.3557% (0.48 10.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 LYS+ 106 20.32 +/- 0.87 0.001% * 0.4715% (0.64 10.00 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 106 13.54 +/- 0.43 0.013% * 0.0409% (0.55 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 LYS+ 106 20.98 +/- 0.91 0.001% * 0.4550% (0.61 10.00 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 LYS+ 65 22.70 +/- 1.20 0.001% * 0.6184% (0.83 10.00 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 106 14.67 +/- 0.89 0.009% * 0.0409% (0.55 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 106 18.37 +/- 1.26 0.002% * 0.1311% (0.18 10.00 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 102 14.59 +/- 1.19 0.010% * 0.0320% (0.43 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 33 19.58 +/- 1.94 0.002% * 0.0665% (0.90 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HG3 LYS+ 106 19.12 +/- 0.83 0.002% * 0.0728% (0.10 10.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 LYS+ 106 17.98 +/- 0.91 0.003% * 0.0446% (0.60 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 65 22.92 +/- 1.02 0.001% * 0.1782% (0.24 10.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 106 15.77 +/- 0.82 0.006% * 0.0146% (0.20 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 106 19.99 +/- 1.47 0.001% * 0.0423% (0.57 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HG3 LYS+ 102 15.98 +/- 1.44 0.006% * 0.0082% (0.11 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 65 20.60 +/- 1.40 0.001% * 0.0337% (0.45 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HG3 LYS+ 65 18.88 +/- 1.36 0.002% * 0.0143% (0.19 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 LYS+ 102 21.64 +/- 1.17 0.001% * 0.0349% (0.47 1.00 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 33 23.84 +/- 0.98 0.000% * 0.0644% (0.87 1.00 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 102 21.73 +/- 1.21 0.001% * 0.0320% (0.43 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 102 22.96 +/- 1.47 0.001% * 0.0331% (0.45 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 106 22.68 +/- 0.72 0.001% * 0.0248% (0.33 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HG3 LYS+ 106 20.24 +/- 0.74 0.001% * 0.0105% (0.14 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 33 25.87 +/- 1.30 0.000% * 0.0390% (0.53 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 65 20.42 +/- 1.47 0.001% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 65 27.47 +/- 1.18 0.000% * 0.0575% (0.77 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 33 24.70 +/- 1.24 0.000% * 0.0229% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 102 21.95 +/- 1.07 0.001% * 0.0114% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 65 28.58 +/- 0.94 0.000% * 0.0198% (0.27 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 33 28.20 +/- 1.43 0.000% * 0.0114% (0.15 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 102 30.91 +/- 0.96 0.000% * 0.0194% (0.26 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 102 29.15 +/- 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 = 0.843, support = 6.1, residual support = 147.2: * O T QB LYS+ 33 - HG3 LYS+ 33 2.46 +/- 0.09 47.291% * 60.0127% (1.00 10.00 6.19 155.75) = 60.647% kept O T QB LYS+ 106 - HG3 LYS+ 106 2.42 +/- 0.06 51.048% * 36.0742% (0.60 10.00 5.95 133.97) = 39.352% kept HB3 ASP- 105 - HG3 LYS+ 106 5.18 +/- 0.18 0.561% * 0.0374% (0.62 1.00 0.02 19.49) = 0.000% HB ILE 103 - HG3 LYS+ 106 5.50 +/- 0.45 0.433% * 0.0361% (0.60 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 102 6.41 +/- 0.91 0.346% * 0.0282% (0.47 1.00 0.02 22.45) = 0.000% HB3 GLN 30 - HG3 LYS+ 33 6.65 +/- 1.32 0.259% * 0.0150% (0.25 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HG3 LYS+ 102 11.50 +/- 0.93 0.005% * 0.2820% (0.47 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 65 10.24 +/- 1.30 0.012% * 0.0478% (0.80 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 LYS+ 65 16.42 +/- 1.23 0.001% * 0.5182% (0.86 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 33 10.56 +/- 1.45 0.012% * 0.0247% (0.41 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 LYS+ 102 15.38 +/- 1.17 0.001% * 0.2981% (0.50 10.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HG3 LYS+ 33 17.86 +/- 0.78 0.000% * 0.5677% (0.95 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 102 11.75 +/- 1.22 0.006% * 0.0292% (0.49 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 LYS+ 106 17.51 +/- 0.88 0.000% * 0.3814% (0.64 10.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HG3 LYS+ 65 18.65 +/- 0.76 0.000% * 0.4902% (0.82 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 102 10.71 +/- 1.65 0.010% * 0.0123% (0.20 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 33 15.13 +/- 1.36 0.001% * 0.0554% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 65 13.03 +/- 1.20 0.003% * 0.0129% (0.22 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 65 16.78 +/- 1.81 0.001% * 0.0500% (0.83 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 65 15.19 +/- 1.10 0.001% * 0.0293% (0.49 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 106 15.07 +/- 0.63 0.001% * 0.0216% (0.36 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 33 18.25 +/- 0.71 0.000% * 0.0568% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 33 18.66 +/- 0.91 0.000% * 0.0588% (0.98 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 65 18.15 +/- 0.50 0.000% * 0.0508% (0.85 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 106 18.28 +/- 0.95 0.000% * 0.0378% (0.63 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 106 19.60 +/- 2.73 0.000% * 0.0352% (0.59 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 106 13.93 +/- 0.67 0.002% * 0.0059% (0.10 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 106 19.28 +/- 0.89 0.000% * 0.0368% (0.61 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 33 21.02 +/- 1.39 0.000% * 0.0579% (0.97 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 106 16.02 +/- 0.51 0.001% * 0.0095% (0.16 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 106 17.56 +/- 0.59 0.000% * 0.0157% (0.26 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 102 20.71 +/- 2.35 0.000% * 0.0275% (0.46 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 65 17.49 +/- 1.22 0.000% * 0.0129% (0.22 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 106 17.19 +/- 1.36 0.000% * 0.0095% (0.16 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 106 17.16 +/- 0.92 0.000% * 0.0095% (0.16 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 106 22.09 +/- 0.84 0.000% * 0.0368% (0.61 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 65 19.48 +/- 1.44 0.000% * 0.0129% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 102 17.66 +/- 1.32 0.000% * 0.0074% (0.12 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 65 24.35 +/- 0.58 0.000% * 0.0490% (0.82 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 65 24.55 +/- 1.03 0.000% * 0.0500% (0.83 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 65 22.43 +/- 1.17 0.000% * 0.0213% (0.36 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 33 24.36 +/- 0.59 0.000% * 0.0340% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 33 21.76 +/- 1.57 0.000% * 0.0150% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 102 24.02 +/- 1.06 0.000% * 0.0288% (0.48 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 33 27.23 +/- 1.28 0.000% * 0.0595% (0.99 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 65 27.47 +/- 1.12 0.000% * 0.0514% (0.86 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 33 28.04 +/- 1.24 0.000% * 0.0579% (0.97 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 102 20.53 +/- 1.52 0.000% * 0.0074% (0.12 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 102 26.29 +/- 1.07 0.000% * 0.0295% (0.49 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 102 24.94 +/- 0.98 0.000% * 0.0169% (0.28 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 65 22.29 +/- 1.00 0.000% * 0.0080% (0.13 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 33 25.68 +/- 1.31 0.000% * 0.0093% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 33 28.04 +/- 1.34 0.000% * 0.0150% (0.25 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 102 31.56 +/- 0.90 0.000% * 0.0288% (0.48 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 102 23.84 +/- 1.36 0.000% * 0.0046% (0.08 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 102 27.62 +/- 1.66 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 = 4.55, residual support = 155.7: * O T QD LYS+ 33 - HG3 LYS+ 33 2.36 +/- 0.17 99.928% * 94.8130% (1.00 10.00 4.55 155.75) = 100.000% kept QB ALA 57 - HG3 LYS+ 65 9.11 +/- 1.05 0.048% * 0.0710% (0.75 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 106 13.86 +/- 0.92 0.003% * 0.5403% (0.57 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 65 16.25 +/- 1.69 0.001% * 0.8188% (0.86 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 65 11.64 +/- 1.32 0.010% * 0.0464% (0.49 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 102 16.86 +/- 1.27 0.001% * 0.4710% (0.50 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 106 18.85 +/- 0.91 0.000% * 0.6025% (0.64 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 65 14.51 +/- 0.87 0.002% * 0.0819% (0.86 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 65 23.39 +/- 1.02 0.000% * 0.7343% (0.77 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 106 15.81 +/- 0.54 0.001% * 0.0523% (0.55 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 33 16.12 +/- 1.17 0.001% * 0.0537% (0.57 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 106 16.69 +/- 0.77 0.001% * 0.0602% (0.64 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 106 15.97 +/- 1.26 0.001% * 0.0341% (0.36 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 102 24.45 +/- 1.76 0.000% * 0.4224% (0.45 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 33 18.96 +/- 0.46 0.000% * 0.0822% (0.87 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 33 30.47 +/- 0.86 0.000% * 0.8503% (0.90 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 33 22.00 +/- 1.56 0.000% * 0.0948% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 102 20.14 +/- 1.51 0.000% * 0.0471% (0.50 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 65 17.53 +/- 1.48 0.001% * 0.0162% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 102 22.81 +/- 0.84 0.000% * 0.0409% (0.43 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 102 22.51 +/- 1.03 0.000% * 0.0267% (0.28 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 106 22.84 +/- 0.76 0.000% * 0.0119% (0.13 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 33 29.16 +/- 0.95 0.000% * 0.0188% (0.20 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 102 32.43 +/- 0.94 0.000% * 0.0093% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.07 A, kept. Peak 292 (2.92, 1.38, 25.23 ppm): 32 chemical-shift based assignments, quality = 0.882, support = 4.67, residual support = 158.5: O T QE LYS+ 65 - HG3 LYS+ 65 2.51 +/- 0.55 58.469% * 42.3520% (0.77 10.00 4.28 160.99) = 52.266% kept * O T QE LYS+ 33 - HG3 LYS+ 33 2.76 +/- 0.61 41.355% * 54.6859% (1.00 10.00 5.09 155.75) = 47.734% kept HB2 ASN 35 - HG3 LYS+ 33 7.43 +/- 0.58 0.115% * 0.0187% (0.34 1.00 0.02 0.70) = 0.000% HB2 ASN 28 - HG3 LYS+ 33 10.29 +/- 1.76 0.026% * 0.0536% (0.98 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 65 16.63 +/- 1.74 0.001% * 0.4722% (0.86 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 33 17.63 +/- 1.45 0.001% * 0.4904% (0.90 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 102 16.86 +/- 1.31 0.001% * 0.2717% (0.50 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 106 18.98 +/- 1.04 0.000% * 0.3475% (0.64 10.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 102 11.94 +/- 1.80 0.010% * 0.0093% (0.17 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 106 20.44 +/- 0.85 0.000% * 0.3116% (0.57 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 33 11.76 +/- 1.62 0.009% * 0.0084% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 106 13.91 +/- 1.01 0.002% * 0.0239% (0.44 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 33 19.30 +/- 1.49 0.000% * 0.1217% (0.22 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 65 19.04 +/- 1.21 0.000% * 0.1051% (0.19 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 102 24.89 +/- 1.41 0.000% * 0.2436% (0.45 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 106 20.10 +/- 0.90 0.000% * 0.0774% (0.14 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 65 14.15 +/- 1.27 0.003% * 0.0073% (0.13 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 33 18.71 +/- 1.28 0.000% * 0.0376% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 102 18.46 +/- 1.59 0.001% * 0.0266% (0.49 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 102 17.65 +/- 1.04 0.001% * 0.0187% (0.34 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 106 19.63 +/- 0.95 0.000% * 0.0341% (0.62 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 106 17.45 +/- 1.25 0.001% * 0.0119% (0.22 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 65 24.11 +/- 1.15 0.000% * 0.0463% (0.85 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 65 22.39 +/- 1.33 0.000% * 0.0305% (0.56 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 102 26.21 +/- 1.10 0.000% * 0.0605% (0.11 10.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 106 21.88 +/- 0.75 0.000% * 0.0225% (0.41 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 33 23.93 +/- 1.38 0.000% * 0.0354% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 102 17.63 +/- 1.56 0.001% * 0.0042% (0.08 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 106 19.13 +/- 1.18 0.000% * 0.0054% (0.10 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 65 23.39 +/- 0.80 0.000% * 0.0161% (0.29 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 65 25.79 +/- 0.95 0.000% * 0.0324% (0.59 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 102 29.08 +/- 1.04 0.000% * 0.0176% (0.32 1.00 0.02 0.02) = 0.000% Distance limit 3.46 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 = 4.94, residual support = 155.7: * T HA LYS+ 33 - QD LYS+ 33 3.18 +/- 0.80 89.490% * 96.0049% (1.00 10.00 4.94 155.75) = 99.979% kept T HA GLU- 29 - QD LYS+ 33 6.75 +/- 1.57 1.420% * 0.9265% (0.97 10.00 0.02 0.02) = 0.015% T HA GLN 32 - QD LYS+ 33 6.59 +/- 1.25 1.130% * 0.2669% (0.28 10.00 0.02 13.68) = 0.004% HB2 SER 37 - QD LYS+ 33 6.29 +/- 1.08 6.990% * 0.0214% (0.22 1.00 0.02 0.02) = 0.002% HA VAL 70 - QD LYS+ 33 9.36 +/- 1.50 0.582% * 0.0833% (0.87 1.00 0.02 0.02) = 0.001% HA VAL 18 - QD LYS+ 33 10.31 +/- 1.41 0.271% * 0.0908% (0.95 1.00 0.02 0.02) = 0.000% HA GLN 116 - HD3 LYS+ 111 11.51 +/- 0.34 0.070% * 0.0746% (0.78 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HD3 LYS+ 111 13.46 +/- 1.00 0.030% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QD LYS+ 33 18.04 +/- 1.41 0.004% * 0.0861% (0.90 1.00 0.02 0.02) = 0.000% HA GLN 116 - QD LYS+ 33 22.03 +/- 1.56 0.002% * 0.0833% (0.87 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HD3 LYS+ 111 31.88 +/- 0.87 0.000% * 0.8603% (0.90 10.00 0.02 0.02) = 0.000% T HA GLU- 29 - HD3 LYS+ 111 31.84 +/- 0.88 0.000% * 0.8303% (0.86 10.00 0.02 0.02) = 0.000% HA SER 48 - HD3 LYS+ 111 21.14 +/- 0.82 0.002% * 0.0453% (0.47 1.00 0.02 0.02) = 0.000% HA VAL 18 - HD3 LYS+ 111 23.73 +/- 0.43 0.001% * 0.0814% (0.85 1.00 0.02 0.02) = 0.000% HA VAL 70 - HD3 LYS+ 111 24.11 +/- 0.80 0.001% * 0.0746% (0.78 1.00 0.02 0.02) = 0.000% HA ALA 88 - HD3 LYS+ 111 20.26 +/- 0.89 0.002% * 0.0266% (0.28 1.00 0.02 0.02) = 0.000% HA SER 48 - QD LYS+ 33 23.24 +/- 1.05 0.001% * 0.0505% (0.53 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HD3 LYS+ 111 30.66 +/- 1.29 0.000% * 0.2392% (0.25 10.00 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 33 22.99 +/- 0.81 0.001% * 0.0296% (0.31 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HD3 LYS+ 111 27.35 +/- 0.94 0.000% * 0.0772% (0.80 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 33 25.66 +/- 1.17 0.001% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HD3 LYS+ 111 31.44 +/- 0.81 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 = 155.7: * O T QB LYS+ 33 - QD LYS+ 33 2.33 +/- 0.27 99.627% * 94.1852% (1.00 10.00 5.06 155.75) = 100.000% kept HB3 GLN 30 - QD LYS+ 33 6.53 +/- 0.58 0.291% * 0.0235% (0.25 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - QD LYS+ 33 13.70 +/- 1.81 0.003% * 0.8694% (0.92 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HD3 LYS+ 111 11.04 +/- 0.67 0.012% * 0.0798% (0.85 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HD3 LYS+ 111 16.63 +/- 1.56 0.001% * 0.8145% (0.86 10.00 0.02 0.02) = 0.000% HB ILE 56 - HD3 LYS+ 111 10.87 +/- 0.54 0.013% * 0.0478% (0.51 1.00 0.02 2.30) = 0.000% HB3 LYS+ 38 - QD LYS+ 33 10.71 +/- 0.53 0.013% * 0.0387% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HD3 LYS+ 111 10.22 +/- 0.98 0.021% * 0.0210% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD3 LYS+ 111 14.40 +/- 0.75 0.003% * 0.0827% (0.88 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HD3 LYS+ 111 11.64 +/- 1.36 0.010% * 0.0130% (0.14 1.00 0.02 0.02) = 0.000% T HG LEU 123 - HD3 LYS+ 111 18.40 +/- 0.76 0.001% * 0.2105% (0.22 10.00 0.02 0.02) = 0.000% T HG LEU 123 - QD LYS+ 33 20.14 +/- 1.73 0.000% * 0.2349% (0.25 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 33 17.09 +/- 0.80 0.001% * 0.0891% (0.95 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HD3 LYS+ 111 25.84 +/- 2.82 0.000% * 0.7791% (0.83 10.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - QD LYS+ 33 25.24 +/- 1.53 0.000% * 0.9090% (0.97 10.00 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 33 17.82 +/- 0.66 0.001% * 0.0891% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 33 17.93 +/- 1.09 0.001% * 0.0923% (0.98 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HD3 LYS+ 111 27.20 +/- 0.81 0.000% * 0.8440% (0.90 10.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 33 19.14 +/- 0.81 0.000% * 0.0909% (0.97 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD3 LYS+ 111 19.01 +/- 1.07 0.000% * 0.0798% (0.85 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD3 LYS+ 111 18.75 +/- 0.62 0.000% * 0.0837% (0.89 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HD3 LYS+ 111 22.90 +/- 0.73 0.000% * 0.0815% (0.86 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 33 22.34 +/- 1.12 0.000% * 0.0533% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 33 25.03 +/- 0.80 0.000% * 0.0934% (0.99 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 33 23.74 +/- 1.11 0.000% * 0.0145% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 33 25.63 +/- 1.34 0.000% * 0.0235% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HD3 LYS+ 111 26.91 +/- 0.86 0.000% * 0.0210% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD3 LYS+ 111 30.02 +/- 0.76 0.000% * 0.0347% (0.37 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 = 4.55, residual support = 155.7: * O T HG3 LYS+ 33 - QD LYS+ 33 2.36 +/- 0.17 99.265% * 93.1714% (1.00 10.00 4.55 155.75) = 99.999% kept QB ALA 12 - QD LYS+ 33 10.79 +/- 2.88 0.507% * 0.0746% (0.80 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HD3 LYS+ 111 7.34 +/- 0.17 0.124% * 0.0749% (0.80 1.00 0.02 24.84) = 0.000% HB3 LEU 73 - QD LYS+ 33 8.86 +/- 0.95 0.049% * 0.0899% (0.97 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HD3 LYS+ 111 13.86 +/- 0.92 0.003% * 0.6686% (0.72 10.00 0.02 0.02) = 0.000% HB VAL 42 - QD LYS+ 33 10.71 +/- 1.30 0.016% * 0.0923% (0.99 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QD LYS+ 33 16.25 +/- 1.69 0.001% * 0.9235% (0.99 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QD LYS+ 33 16.86 +/- 1.27 0.001% * 0.8814% (0.95 10.00 0.02 0.02) = 0.000% QB LEU 98 - QD LYS+ 33 11.27 +/- 0.54 0.009% * 0.0490% (0.53 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 121 - HD3 LYS+ 111 15.40 +/- 2.23 0.002% * 0.2082% (0.22 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QD LYS+ 33 18.85 +/- 0.91 0.000% * 0.7461% (0.80 10.00 0.02 0.02) = 0.000% HB3 PRO 93 - HD3 LYS+ 111 11.46 +/- 0.74 0.009% * 0.0208% (0.22 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HD3 LYS+ 111 23.39 +/- 1.02 0.000% * 0.8275% (0.89 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD LYS+ 33 13.39 +/- 0.92 0.004% * 0.0259% (0.28 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HD3 LYS+ 111 24.45 +/- 1.76 0.000% * 0.7898% (0.85 10.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 33 12.80 +/- 0.98 0.004% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HB VAL 42 - HD3 LYS+ 111 19.94 +/- 0.58 0.000% * 0.0828% (0.89 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HD3 LYS+ 111 30.47 +/- 0.86 0.000% * 0.8349% (0.90 10.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD LYS+ 33 15.80 +/- 0.74 0.001% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% QB LEU 98 - HD3 LYS+ 111 18.99 +/- 0.68 0.000% * 0.0439% (0.47 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 33 16.93 +/- 0.69 0.001% * 0.0207% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 84 - HD3 LYS+ 111 17.43 +/- 0.68 0.001% * 0.0186% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HD3 LYS+ 111 23.95 +/- 0.49 0.000% * 0.0806% (0.86 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD LYS+ 33 20.89 +/- 1.74 0.000% * 0.0232% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 33 20.97 +/- 0.98 0.000% * 0.0232% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD LYS+ 33 26.68 +/- 1.22 0.000% * 0.0836% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD3 LYS+ 111 19.63 +/- 0.80 0.000% * 0.0129% (0.14 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD3 LYS+ 111 22.15 +/- 0.72 0.000% * 0.0232% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 12 - HD3 LYS+ 111 32.20 +/- 2.04 0.000% * 0.0669% (0.72 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HD3 LYS+ 111 24.18 +/- 1.44 0.000% * 0.0129% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.07 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 = 4.2, residual support = 155.7: * O T QE LYS+ 33 - QD LYS+ 33 2.11 +/- 0.03 99.929% * 96.5704% (1.00 10.00 4.20 155.75) = 100.000% kept HB2 ASN 35 - QD LYS+ 33 7.83 +/- 0.71 0.046% * 0.0329% (0.34 1.00 0.02 0.70) = 0.000% HB2 ASN 28 - QD LYS+ 33 9.71 +/- 1.36 0.016% * 0.0947% (0.98 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - QD LYS+ 33 15.49 +/- 2.02 0.001% * 0.8661% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - QD LYS+ 33 10.94 +/- 1.53 0.008% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - QD LYS+ 33 17.37 +/- 0.82 0.000% * 0.2150% (0.22 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HD3 LYS+ 111 21.72 +/- 1.13 0.000% * 0.7761% (0.80 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 33 17.71 +/- 0.89 0.000% * 0.0663% (0.69 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HD3 LYS+ 111 28.40 +/- 1.38 0.000% * 0.8654% (0.90 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HD3 LYS+ 111 23.31 +/- 0.49 0.000% * 0.1927% (0.20 10.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 33 21.56 +/- 0.84 0.000% * 0.0625% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HD3 LYS+ 111 22.34 +/- 1.00 0.000% * 0.0594% (0.62 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HD3 LYS+ 111 22.85 +/- 0.60 0.000% * 0.0560% (0.58 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HD3 LYS+ 111 30.39 +/- 0.87 0.000% * 0.0848% (0.88 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HD3 LYS+ 111 30.30 +/- 1.45 0.000% * 0.0295% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HD3 LYS+ 111 27.93 +/- 0.90 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.07 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 = 5.56, residual support = 154.4: * T HA LYS+ 33 - QE LYS+ 33 3.48 +/- 0.78 73.771% * 76.3050% (1.00 10.00 5.61 155.75) = 99.144% kept T HA GLN 32 - QE LYS+ 33 6.60 +/- 1.53 2.176% * 21.2156% (0.28 10.00 3.50 13.68) = 0.813% T HA GLU- 29 - QE LYS+ 33 6.86 +/- 1.87 2.743% * 0.7364% (0.97 10.00 0.02 0.02) = 0.036% HB2 SER 37 - QE LYS+ 33 6.36 +/- 1.71 16.792% * 0.0170% (0.22 1.00 0.02 0.02) = 0.005% HA VAL 18 - QE LYS+ 65 8.28 +/- 1.48 2.019% * 0.0371% (0.49 1.00 0.02 0.02) = 0.001% HA VAL 70 - QE LYS+ 33 9.62 +/- 1.72 0.530% * 0.0662% (0.87 1.00 0.02 0.02) = 0.001% HA VAL 18 - QE LYS+ 33 10.68 +/- 1.63 0.312% * 0.0722% (0.95 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 ASP- 76 7.55 +/- 0.79 1.319% * 0.0060% (0.08 1.00 0.02 0.02) = 0.000% HA GLN 116 - QE LYS+ 65 13.16 +/- 1.33 0.064% * 0.0340% (0.45 1.00 0.02 0.02) = 0.000% HA VAL 70 - QE LYS+ 65 13.18 +/- 0.98 0.047% * 0.0340% (0.45 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - QE LYS+ 65 19.53 +/- 1.31 0.004% * 0.3923% (0.51 10.00 0.02 0.02) = 0.000% T HA GLU- 29 - HB2 ASP- 76 16.68 +/- 0.62 0.008% * 0.1098% (0.14 10.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 ASP- 76 11.47 +/- 0.66 0.089% * 0.0102% (0.13 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - QE LYS+ 65 21.35 +/- 1.52 0.002% * 0.3786% (0.50 10.00 0.02 0.02) = 0.000% HB2 SER 82 - QE LYS+ 33 18.10 +/- 1.81 0.006% * 0.0684% (0.90 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 ASP- 76 13.72 +/- 0.72 0.028% * 0.0108% (0.14 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HB2 ASP- 76 20.89 +/- 0.72 0.002% * 0.1138% (0.15 10.00 0.02 0.02) = 0.000% T HA GLN 32 - QE LYS+ 65 21.75 +/- 1.19 0.002% * 0.1091% (0.14 10.00 0.02 0.02) = 0.000% HA GLN 116 - QE LYS+ 33 22.30 +/- 1.72 0.002% * 0.0662% (0.87 1.00 0.02 0.02) = 0.000% HA SER 48 - QE LYS+ 65 18.68 +/- 1.33 0.005% * 0.0206% (0.27 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HB2 ASP- 76 19.94 +/- 0.53 0.003% * 0.0316% (0.04 10.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 ASP- 76 14.52 +/- 0.46 0.020% * 0.0035% (0.05 1.00 0.02 0.02) = 0.000% HA SER 48 - QE LYS+ 33 23.50 +/- 1.78 0.002% * 0.0401% (0.53 1.00 0.02 0.02) = 0.000% HB2 SER 37 - QE LYS+ 65 18.11 +/- 1.33 0.007% * 0.0087% (0.11 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 ASP- 76 13.50 +/- 1.05 0.033% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 33 23.09 +/- 1.47 0.001% * 0.0236% (0.31 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 65 18.69 +/- 1.40 0.005% * 0.0061% (0.08 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QE LYS+ 65 25.49 +/- 1.50 0.001% * 0.0352% (0.46 1.00 0.02 0.02) = 0.000% HA VAL 70 - HB2 ASP- 76 20.71 +/- 0.51 0.002% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB2 ASP- 76 22.12 +/- 0.75 0.002% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 33 25.93 +/- 1.75 0.001% * 0.0118% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 65 26.56 +/- 0.95 0.001% * 0.0121% (0.16 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HB2 ASP- 76 24.32 +/- 0.73 0.001% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.06 A, kept. Peak 300 (1.86, 2.92, 42.01 ppm): 42 chemical-shift based assignments, quality = 1.0, support = 5.63, residual support = 155.7: * T QB LYS+ 33 - QE LYS+ 33 2.68 +/- 0.65 98.712% * 97.9499% (1.00 10.00 5.63 155.75) = 100.000% kept HB3 GLN 30 - QE LYS+ 33 6.72 +/- 1.48 0.720% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 ASP- 76 8.29 +/- 0.47 0.243% * 0.0141% (0.14 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QE LYS+ 33 10.72 +/- 1.08 0.082% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QE LYS+ 65 10.22 +/- 1.45 0.062% * 0.0465% (0.47 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - QE LYS+ 65 15.71 +/- 1.21 0.005% * 0.5035% (0.51 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - QE LYS+ 33 13.93 +/- 2.06 0.025% * 0.0904% (0.92 1.00 0.02 0.02) = 0.000% HB ILE 56 - QE LYS+ 65 14.21 +/- 1.25 0.017% * 0.0285% (0.29 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HB2 ASP- 76 16.85 +/- 0.79 0.003% * 0.1461% (0.15 10.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QE LYS+ 65 15.00 +/- 1.56 0.008% * 0.0486% (0.50 1.00 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 65 12.64 +/- 1.76 0.021% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 ASP- 76 12.70 +/- 0.46 0.018% * 0.0145% (0.15 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QE LYS+ 33 17.22 +/- 1.26 0.003% * 0.0927% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QE LYS+ 33 18.11 +/- 1.33 0.002% * 0.0960% (0.98 1.00 0.02 0.02) = 0.000% HB ILE 103 - QE LYS+ 33 17.87 +/- 0.97 0.002% * 0.0927% (0.95 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 ASP- 76 14.45 +/- 1.61 0.012% * 0.0141% (0.14 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QE LYS+ 33 19.26 +/- 1.54 0.001% * 0.0945% (0.97 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QE LYS+ 65 17.62 +/- 0.87 0.002% * 0.0494% (0.50 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QE LYS+ 65 17.84 +/- 0.83 0.002% * 0.0476% (0.49 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 ASP- 76 14.55 +/- 0.85 0.008% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 ASP- 76 13.08 +/- 0.61 0.014% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 ASP- 76 16.40 +/- 0.46 0.004% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QE LYS+ 65 16.76 +/- 1.53 0.004% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 ASP- 76 13.39 +/- 1.01 0.014% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 65 17.94 +/- 1.32 0.003% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 33 20.38 +/- 1.88 0.001% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QE LYS+ 65 22.59 +/- 1.24 0.001% * 0.0486% (0.50 1.00 0.02 0.02) = 0.000% HB ILE 56 - QE LYS+ 33 22.61 +/- 1.59 0.000% * 0.0555% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QE LYS+ 33 25.20 +/- 1.57 0.000% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QE LYS+ 33 25.58 +/- 2.05 0.000% * 0.0945% (0.97 1.00 0.02 0.02) = 0.000% HB ILE 103 - QE LYS+ 65 23.21 +/- 0.84 0.000% * 0.0476% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 ASP- 76 15.70 +/- 0.64 0.005% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QE LYS+ 65 21.42 +/- 1.24 0.001% * 0.0207% (0.21 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QE LYS+ 65 25.35 +/- 1.05 0.000% * 0.0499% (0.51 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 ASP- 76 21.53 +/- 0.45 0.001% * 0.0143% (0.15 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB2 ASP- 76 22.27 +/- 0.67 0.001% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QE LYS+ 65 20.70 +/- 1.02 0.001% * 0.0078% (0.08 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 33 25.90 +/- 1.85 0.000% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QE LYS+ 33 23.95 +/- 1.71 0.000% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 ASP- 76 24.43 +/- 1.10 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 ASP- 76 26.76 +/- 0.60 0.000% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 123 - HB2 ASP- 76 25.92 +/- 1.22 0.000% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 4.67 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 = 0.795, support = 4.75, residual support = 157.9: * O T HG3 LYS+ 33 - QE LYS+ 33 2.76 +/- 0.61 40.819% * 63.8684% (1.00 10.00 5.09 155.75) = 58.155% kept O T HG3 LYS+ 65 - QE LYS+ 65 2.51 +/- 0.55 57.644% * 32.5421% (0.51 10.00 4.28 160.99) = 41.844% kept HB3 LEU 73 - QE LYS+ 33 9.13 +/- 1.59 0.109% * 0.0616% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 33 11.16 +/- 2.88 0.059% * 0.0511% (0.80 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HB2 ASP- 76 5.65 +/- 1.16 0.976% * 0.0015% (0.02 1.00 0.02 3.11) = 0.000% HB VAL 42 - QE LYS+ 33 10.98 +/- 1.52 0.016% * 0.0633% (0.99 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 33 16.63 +/- 1.74 0.001% * 0.6330% (0.99 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 33 16.86 +/- 1.31 0.001% * 0.6042% (0.95 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HB2 ASP- 76 6.82 +/- 0.79 0.182% * 0.0026% (0.04 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QE LYS+ 65 17.63 +/- 1.45 0.001% * 0.3283% (0.51 10.00 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 33 11.37 +/- 0.79 0.009% * 0.0336% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB2 ASP- 76 7.45 +/- 0.34 0.121% * 0.0021% (0.03 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 33 18.98 +/- 1.04 0.000% * 0.5114% (0.80 10.00 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 65 12.66 +/- 0.91 0.006% * 0.0325% (0.51 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HB2 ASP- 76 10.42 +/- 0.63 0.015% * 0.0092% (0.14 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 65 13.63 +/- 1.32 0.003% * 0.0317% (0.50 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 33 13.69 +/- 1.69 0.006% * 0.0178% (0.28 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 65 12.12 +/- 1.61 0.009% * 0.0091% (0.14 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 65 20.44 +/- 0.85 0.000% * 0.2629% (0.41 10.00 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 65 13.91 +/- 1.77 0.002% * 0.0263% (0.41 1.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 33 12.94 +/- 1.23 0.004% * 0.0099% (0.15 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 65 16.62 +/- 1.20 0.001% * 0.0294% (0.46 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HB2 ASP- 76 19.30 +/- 1.49 0.000% * 0.0953% (0.15 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HB2 ASP- 76 19.04 +/- 1.21 0.000% * 0.0944% (0.15 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 65 24.89 +/- 1.41 0.000% * 0.3106% (0.49 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HB2 ASP- 76 20.10 +/- 0.90 0.000% * 0.0763% (0.12 10.00 0.02 0.02) = 0.000% HB2 LEU 80 - QE LYS+ 33 15.95 +/- 1.64 0.002% * 0.0099% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 33 17.05 +/- 1.31 0.001% * 0.0142% (0.22 1.00 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 65 17.63 +/- 0.96 0.001% * 0.0173% (0.27 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HB2 ASP- 76 12.17 +/- 0.73 0.005% * 0.0024% (0.04 1.00 0.02 0.02) = 0.000% HB VAL 42 - HB2 ASP- 76 15.91 +/- 0.66 0.001% * 0.0094% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 65 15.59 +/- 0.94 0.001% * 0.0082% (0.13 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB2 ASP- 76 26.21 +/- 1.10 0.000% * 0.0901% (0.14 10.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QE LYS+ 65 18.95 +/- 1.28 0.001% * 0.0082% (0.13 1.00 0.02 0.02) = 0.000% QB ALA 12 - HB2 ASP- 76 20.31 +/- 3.01 0.001% * 0.0076% (0.12 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 33 21.23 +/- 1.47 0.000% * 0.0159% (0.25 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QE LYS+ 33 21.04 +/- 1.89 0.000% * 0.0159% (0.25 1.00 0.02 0.02) = 0.000% QB LEU 98 - HB2 ASP- 76 17.53 +/- 0.47 0.001% * 0.0050% (0.08 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 33 26.96 +/- 1.51 0.000% * 0.0573% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 65 18.41 +/- 1.13 0.001% * 0.0051% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 65 19.28 +/- 1.01 0.000% * 0.0073% (0.11 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QE LYS+ 65 20.25 +/- 1.79 0.000% * 0.0051% (0.08 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB2 ASP- 76 21.92 +/- 0.66 0.000% * 0.0085% (0.13 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB2 ASP- 76 17.59 +/- 0.63 0.001% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HB2 ASP- 76 26.20 +/- 0.93 0.000% * 0.0024% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 4.06 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 = 4.2, residual support = 155.7: * O T QD LYS+ 33 - QE LYS+ 33 2.11 +/- 0.03 99.912% * 97.4730% (1.00 10.00 4.20 155.75) = 100.000% kept QB ALA 57 - QE LYS+ 65 8.39 +/- 0.88 0.032% * 0.0435% (0.45 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - QE LYS+ 65 15.49 +/- 2.02 0.001% * 0.5011% (0.51 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HB2 ASP- 76 8.26 +/- 0.90 0.038% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 65 11.30 +/- 1.37 0.006% * 0.0284% (0.29 1.00 0.02 0.02) = 0.000% QB ALA 57 - HB2 ASP- 76 10.68 +/- 0.66 0.007% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 65 13.98 +/- 1.40 0.002% * 0.0501% (0.51 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 33 14.95 +/- 1.65 0.001% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HB2 ASP- 76 17.37 +/- 0.82 0.000% * 0.1454% (0.15 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 65 21.72 +/- 1.13 0.000% * 0.4494% (0.46 10.00 0.02 0.02) = 0.000% QB ALA 57 - QE LYS+ 33 17.34 +/- 1.43 0.000% * 0.0846% (0.87 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 33 28.40 +/- 1.38 0.000% * 0.8742% (0.90 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 33 20.60 +/- 1.84 0.000% * 0.0975% (1.00 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HB2 ASP- 76 23.31 +/- 0.49 0.000% * 0.1304% (0.13 10.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - QE LYS+ 65 15.64 +/- 1.08 0.001% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HB2 ASP- 76 15.42 +/- 1.30 0.001% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - QE LYS+ 33 26.57 +/- 1.76 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HB2 ASP- 76 27.59 +/- 1.10 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 = 25.4: * O T QB ALA 34 - HA ALA 34 2.12 +/- 0.01 97.087% * 99.3382% (0.80 10.00 1.93 25.37) = 99.999% kept QG2 THR 39 - HA ALA 34 3.86 +/- 0.20 2.848% * 0.0319% (0.25 1.00 0.02 10.06) = 0.001% HG3 LYS+ 38 - HA ALA 34 7.45 +/- 0.48 0.056% * 0.0603% (0.47 1.00 0.02 0.02) = 0.000% T QB ALA 34 - HA ALA 124 14.50 +/- 1.30 0.001% * 0.2360% (0.18 10.00 0.02 0.02) = 0.000% QG2 THR 23 - HA ALA 34 16.29 +/- 0.71 0.001% * 0.1136% (0.89 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA ALA 124 11.02 +/- 1.29 0.007% * 0.0073% (0.06 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA ALA 34 17.81 +/- 0.70 0.000% * 0.0832% (0.65 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA ALA 34 17.86 +/- 0.43 0.000% * 0.0255% (0.20 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA ALA 124 18.36 +/- 0.65 0.000% * 0.0191% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ALA 124 18.14 +/- 1.63 0.000% * 0.0138% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA ALA 34 21.84 +/- 0.89 0.000% * 0.0319% (0.25 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HA ALA 124 27.40 +/- 1.29 0.000% * 0.0261% (0.20 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA ALA 124 23.51 +/- 0.91 0.000% * 0.0059% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA ALA 124 25.91 +/- 1.45 0.000% * 0.0073% (0.06 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 = 25.4: * O T HA ALA 34 - QB ALA 34 2.12 +/- 0.01 99.502% * 98.7827% (0.80 10.00 1.93 25.37) = 100.000% kept HA1 GLY 101 - QB ALA 34 6.26 +/- 1.44 0.302% * 0.0828% (0.65 1.00 0.02 0.02) = 0.000% HA ASN 28 - QB ALA 34 7.02 +/- 0.40 0.082% * 0.1130% (0.89 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QB ALA 34 6.68 +/- 0.02 0.102% * 0.0176% (0.14 1.00 0.02 0.02) = 0.000% T HA ALA 124 - QB ALA 34 14.50 +/- 1.30 0.001% * 0.6912% (0.54 10.00 0.02 0.02) = 0.000% HA THR 26 - QB ALA 34 9.87 +/- 0.25 0.010% * 0.0284% (0.22 1.00 0.02 0.02) = 0.000% HA LEU 115 - QB ALA 34 15.25 +/- 0.51 0.001% * 0.1117% (0.88 1.00 0.02 0.02) = 0.000% HA GLU- 114 - QB ALA 34 18.09 +/- 0.60 0.000% * 0.0645% (0.51 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QB ALA 34 20.45 +/- 0.62 0.000% * 0.0828% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QB ALA 34 17.23 +/- 0.40 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 = 4.03, residual support = 54.0: * O T HB2 ASN 35 - HA ASN 35 2.75 +/- 0.04 99.289% * 98.4270% (1.00 10.00 4.03 53.95) = 100.000% kept T HB2 ASN 35 - HA LEU 40 9.28 +/- 0.75 0.078% * 0.3690% (0.37 10.00 0.02 0.02) = 0.000% T HB2 ASN 28 - HA ASN 35 11.99 +/- 0.46 0.015% * 0.4413% (0.45 10.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA ASN 35 8.16 +/- 0.72 0.175% * 0.0336% (0.34 1.00 0.02 0.70) = 0.000% QE LYS+ 33 - HA GLU- 15 8.62 +/- 2.09 0.304% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA GLU- 15 10.38 +/- 1.48 0.058% * 0.0111% (0.11 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA LEU 40 10.55 +/- 1.17 0.041% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% T HB2 ASN 35 - HA GLU- 15 16.66 +/- 1.89 0.003% * 0.1825% (0.19 10.00 0.02 0.02) = 0.000% T HB2 ASN 28 - HA LEU 40 15.71 +/- 0.42 0.003% * 0.1654% (0.17 10.00 0.02 0.02) = 0.000% T HB2 ASN 28 - HA GLU- 15 17.51 +/- 1.34 0.002% * 0.0818% (0.08 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA ASN 35 17.91 +/- 0.54 0.001% * 0.0822% (0.84 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA LEU 40 14.09 +/- 0.69 0.006% * 0.0092% (0.09 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA LEU 40 13.12 +/- 1.05 0.010% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA LEU 40 17.03 +/- 1.05 0.002% * 0.0224% (0.23 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LEU 40 18.08 +/- 0.47 0.001% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA GLU- 15 13.68 +/- 0.88 0.007% * 0.0046% (0.05 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA ASN 35 16.80 +/- 1.35 0.002% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASN 35 21.35 +/- 1.10 0.000% * 0.0597% (0.61 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA ASN 35 19.01 +/- 0.70 0.001% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA GLU- 15 23.76 +/- 1.13 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA GLU- 15 22.14 +/- 1.64 0.000% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.86 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 = 4.87, residual support = 82.9: * O T QB GLU- 36 - HA GLU- 36 2.29 +/- 0.18 99.954% * 98.9106% (1.00 10.00 4.87 82.93) = 100.000% kept T HB3 GLU- 29 - HA GLU- 36 12.42 +/- 0.92 0.005% * 0.8580% (0.87 10.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA GLU- 36 9.39 +/- 1.50 0.038% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLU- 36 13.44 +/- 0.66 0.003% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HA GLU- 36 24.66 +/- 0.68 0.000% * 0.0980% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLU- 36 31.10 +/- 0.78 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 = 82.9: * O T HG2 GLU- 36 - HA GLU- 36 3.23 +/- 0.81 99.991% * 99.8378% (1.00 10.00 3.31 82.93) = 100.000% kept HG3 MET 96 - HA GLU- 36 17.74 +/- 0.50 0.006% * 0.0922% (0.92 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA GLU- 36 21.16 +/- 0.71 0.002% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA GLU- 36 26.19 +/- 0.57 0.001% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 4.08 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 = 82.9: * O T HG3 GLU- 36 - HA GLU- 36 3.45 +/- 0.08 99.983% * 99.2256% (1.00 10.00 3.31 82.93) = 100.000% kept T QB MET 11 - HA GLU- 36 18.94 +/- 4.02 0.010% * 0.3724% (0.38 10.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA GLU- 36 17.71 +/- 0.64 0.006% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA GLU- 36 25.47 +/- 0.74 0.001% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HA GLU- 36 26.37 +/- 0.76 0.001% * 0.0983% (0.99 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HA GLU- 36 31.67 +/- 1.18 0.000% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 36 32.95 +/- 1.26 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 328 (4.10, 2.46, 36.40 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 82.9: * O T HA GLU- 36 - HG2 GLU- 36 3.23 +/- 0.81 99.993% * 99.7630% (1.00 10.00 3.31 82.93) = 100.000% kept HA ALA 124 - HG2 GLU- 36 21.80 +/- 1.97 0.003% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG2 GLU- 36 25.51 +/- 0.62 0.001% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HG2 GLU- 36 21.19 +/- 1.77 0.003% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HG2 GLU- 36 30.74 +/- 1.72 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.93 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 = 4.29, residual support = 82.9: * O T QB GLU- 36 - HG2 GLU- 36 2.45 +/- 0.07 99.956% * 98.9106% (1.00 10.00 4.29 82.93) = 100.000% kept T HB3 GLU- 29 - HG2 GLU- 36 10.87 +/- 1.10 0.016% * 0.8580% (0.87 10.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG2 GLU- 36 12.08 +/- 0.65 0.007% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HG2 GLU- 36 10.71 +/- 1.55 0.021% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HG2 GLU- 36 23.22 +/- 1.00 0.000% * 0.0980% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 GLU- 36 30.53 +/- 0.76 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 = 82.9: * O T HG3 GLU- 36 - HG2 GLU- 36 1.75 +/- 0.00 99.999% * 99.2256% (1.00 10.00 3.00 82.93) = 100.000% kept T QB MET 11 - HG2 GLU- 36 16.82 +/- 4.25 0.000% * 0.3724% (0.38 10.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 GLU- 36 16.67 +/- 0.62 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 GLU- 36 24.01 +/- 1.22 0.000% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG2 GLU- 36 26.13 +/- 1.43 0.000% * 0.0983% (0.99 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG2 GLU- 36 31.03 +/- 1.37 0.000% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HG2 GLU- 36 31.99 +/- 1.53 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 = 82.9: * O T HA GLU- 36 - HG3 GLU- 36 3.45 +/- 0.08 99.974% * 99.6097% (1.00 10.00 3.31 82.93) = 100.000% kept T HA GLU- 36 - QB MET 11 18.94 +/- 4.02 0.010% * 0.1241% (0.12 10.00 0.02 0.02) = 0.000% HA ALA 124 - HG3 GLU- 36 22.36 +/- 1.91 0.002% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG3 GLU- 36 26.39 +/- 0.92 0.001% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HG3 GLU- 36 21.79 +/- 1.35 0.002% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QB MET 11 19.47 +/- 3.29 0.009% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HA ALA 124 - QB MET 11 25.28 +/- 3.92 0.001% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QB MET 11 28.31 +/- 3.81 0.001% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HG3 GLU- 36 31.66 +/- 1.02 0.000% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QB MET 11 27.54 +/- 3.06 0.001% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.75 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 = 4.29, residual support = 82.9: * O QB GLU- 36 - HG3 GLU- 36 2.33 +/- 0.10 99.929% * 97.4490% (1.00 1.00 4.29 82.93) = 100.000% kept HB3 GLU- 29 - HG3 GLU- 36 11.31 +/- 1.27 0.009% * 0.3942% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG3 GLU- 36 12.50 +/- 1.40 0.005% * 0.2212% (0.49 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HG3 GLU- 36 11.43 +/- 1.66 0.011% * 0.0796% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - QB MET 11 16.73 +/- 4.39 0.017% * 0.0491% (0.11 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - QB MET 11 17.96 +/- 4.86 0.022% * 0.0276% (0.06 1.00 0.02 0.02) = 0.000% QB GLU- 36 - QB MET 11 15.44 +/- 3.58 0.005% * 0.0566% (0.12 1.00 0.02 0.02) = 0.000% T HB3 GLU- 79 - QB MET 11 23.53 +/- 3.70 0.000% * 0.5612% (0.12 10.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HG3 GLU- 36 24.01 +/- 0.94 0.000% * 0.4504% (0.99 1.00 0.02 0.02) = 0.000% T HB2 GLN 90 - QB MET 11 33.23 +/- 3.78 0.000% * 0.3890% (0.09 10.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG3 GLU- 36 31.52 +/- 1.12 0.000% * 0.3122% (0.69 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - QB MET 11 23.21 +/- 3.46 0.000% * 0.0099% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 336 (2.46, 2.31, 36.40 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 82.9: * O T HG2 GLU- 36 - HG3 GLU- 36 1.75 +/- 0.00 99.999% * 99.6937% (1.00 10.00 3.00 82.93) = 100.000% kept T HG2 GLU- 36 - QB MET 11 16.82 +/- 4.25 0.000% * 0.1242% (0.12 10.00 0.02 0.02) = 0.000% HG3 MET 96 - HG3 GLU- 36 18.95 +/- 0.49 0.000% * 0.0920% (0.92 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HG3 GLU- 36 25.61 +/- 0.95 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HG3 GLU- 36 22.07 +/- 1.24 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - QB MET 11 22.92 +/- 2.95 0.000% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HG3 MET 96 - QB MET 11 26.33 +/- 2.64 0.000% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - QB MET 11 28.69 +/- 3.83 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 = 2.31, residual support = 25.1: * O T HB2 SER 37 - HA SER 37 2.60 +/- 0.07 99.258% * 98.0025% (1.00 10.00 2.31 25.12) = 100.000% kept HA LYS+ 33 - HA SER 37 6.04 +/- 0.23 0.643% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% T HB2 SER 37 - HA SER 13 14.90 +/- 3.12 0.011% * 0.5237% (0.53 10.00 0.02 0.02) = 0.000% HA1 GLY 16 - HA SER 13 10.07 +/- 1.20 0.041% * 0.0437% (0.45 1.00 0.02 0.02) = 0.000% HA VAL 70 - HA SER 37 10.06 +/- 0.48 0.031% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HA SER 37 15.33 +/- 2.02 0.004% * 0.0819% (0.84 1.00 0.02 0.02) = 0.000% T HB2 SER 37 - HA THR 46 25.40 +/- 0.37 0.000% * 0.9710% (0.99 10.00 0.02 0.02) = 0.000% HA GLN 116 - HA THR 46 16.19 +/- 0.56 0.002% * 0.0473% (0.48 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA SER 13 14.80 +/- 3.13 0.007% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% HA VAL 70 - HA SER 13 16.24 +/- 2.25 0.003% * 0.0255% (0.26 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HA THR 46 20.92 +/- 0.95 0.000% * 0.0811% (0.83 1.00 0.02 0.02) = 0.000% HA VAL 70 - HA THR 46 19.74 +/- 0.53 0.001% * 0.0473% (0.48 1.00 0.02 0.02) = 0.000% HA GLN 116 - HA SER 37 25.56 +/- 0.74 0.000% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA THR 46 23.40 +/- 0.69 0.000% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HA GLN 116 - HA SER 13 27.11 +/- 1.21 0.000% * 0.0255% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 4.64 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 = 0.543, support = 2.09, residual support = 14.7: O T QB SER 13 - HA SER 13 2.43 +/- 0.15 78.381% * 27.7905% (0.35 10.00 1.93 7.67) = 59.657% kept * O T HB3 SER 37 - HA SER 37 3.04 +/- 0.01 21.201% * 69.4776% (0.84 10.00 2.31 25.12) = 40.342% kept HB THR 39 - HA SER 37 5.98 +/- 0.23 0.372% * 0.0571% (0.69 1.00 0.02 3.63) = 0.001% HA ILE 89 - HA THR 46 9.11 +/- 0.74 0.034% * 0.0688% (0.83 1.00 0.02 0.02) = 0.000% T QB SER 13 - HA SER 37 14.92 +/- 3.28 0.004% * 0.5381% (0.65 10.00 0.02 0.02) = 0.000% T HB3 SER 37 - HA SER 13 14.78 +/- 3.01 0.003% * 0.3713% (0.45 10.00 0.02 0.02) = 0.000% HB THR 118 - HA THR 46 15.00 +/- 0.55 0.002% * 0.0822% (0.99 1.00 0.02 0.02) = 0.000% T QB SER 13 - HA THR 46 22.97 +/- 1.90 0.000% * 0.5332% (0.64 10.00 0.02 0.02) = 0.000% HB THR 39 - HA SER 13 15.44 +/- 2.63 0.002% * 0.0305% (0.37 1.00 0.02 0.02) = 0.000% T HB3 SER 37 - HA THR 46 24.21 +/- 0.41 0.000% * 0.6884% (0.83 10.00 0.02 0.02) = 0.000% HB3 SER 82 - HA THR 46 14.71 +/- 0.45 0.002% * 0.0281% (0.34 1.00 0.02 0.02) = 0.000% HB THR 39 - HA THR 46 21.46 +/- 0.31 0.000% * 0.0566% (0.68 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 37 23.47 +/- 0.45 0.000% * 0.0830% (1.00 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 37 28.15 +/- 0.78 0.000% * 0.0695% (0.84 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 37 25.25 +/- 0.69 0.000% * 0.0284% (0.34 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 13 27.57 +/- 1.37 0.000% * 0.0443% (0.53 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 13 26.77 +/- 2.91 0.000% * 0.0152% (0.18 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 13 30.88 +/- 2.49 0.000% * 0.0371% (0.45 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 = 2.31, residual support = 25.1: * O T HA SER 37 - HB2 SER 37 2.60 +/- 0.07 99.874% * 98.1694% (1.00 10.00 2.31 25.12) = 100.000% kept T HA SER 13 - HB2 SER 37 14.90 +/- 3.12 0.011% * 0.5558% (0.57 10.00 0.02 0.02) = 0.000% HA LEU 40 - HB2 SER 37 8.57 +/- 0.26 0.080% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB2 SER 37 11.60 +/- 1.90 0.026% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB2 SER 37 13.51 +/- 0.28 0.005% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB2 SER 37 15.26 +/- 1.24 0.003% * 0.0982% (1.00 1.00 0.02 0.02) = 0.000% T HA THR 46 - HB2 SER 37 25.40 +/- 0.37 0.000% * 0.9730% (0.99 10.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 SER 37 22.92 +/- 0.61 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 = 25.1: * O T HB3 SER 37 - HB2 SER 37 1.75 +/- 0.00 99.454% * 98.8953% (0.84 10.00 2.00 25.12) = 100.000% kept HB THR 39 - HB2 SER 37 4.22 +/- 0.25 0.545% * 0.0813% (0.69 1.00 0.02 3.63) = 0.000% T QB SER 13 - HB2 SER 37 13.40 +/- 3.15 0.002% * 0.7659% (0.65 10.00 0.02 0.02) = 0.000% HB THR 118 - HB2 SER 37 21.80 +/- 0.62 0.000% * 0.1181% (1.00 1.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 SER 37 27.20 +/- 0.79 0.000% * 0.0989% (0.84 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB2 SER 37 24.81 +/- 0.80 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 = 0.548, support = 2.08, residual support = 14.5: O T HA SER 13 - QB SER 13 2.43 +/- 0.15 78.364% * 28.7794% (0.36 10.00 1.93 7.67) = 60.755% kept * O T HA SER 37 - HB3 SER 37 3.04 +/- 0.01 21.196% * 68.7300% (0.84 10.00 2.31 25.12) = 39.245% kept HA GLU- 15 - QB SER 13 6.59 +/- 0.95 0.324% * 0.0298% (0.36 1.00 0.02 0.02) = 0.000% T HA SER 37 - QB SER 13 14.92 +/- 3.28 0.004% * 0.5259% (0.64 10.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 SER 37 8.07 +/- 0.21 0.061% * 0.0258% (0.31 1.00 0.02 0.02) = 0.000% HA GLN 17 - QB SER 13 10.14 +/- 1.42 0.025% * 0.0526% (0.64 1.00 0.02 0.02) = 0.000% T HA SER 13 - HB3 SER 37 14.78 +/- 3.01 0.003% * 0.3891% (0.47 10.00 0.02 0.02) = 0.000% HA GLU- 15 - HB3 SER 37 11.28 +/- 1.93 0.014% * 0.0389% (0.47 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB3 SER 37 12.53 +/- 0.34 0.004% * 0.0417% (0.51 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB3 SER 37 14.93 +/- 1.18 0.002% * 0.0687% (0.84 1.00 0.02 0.02) = 0.000% T HA THR 46 - QB SER 13 22.97 +/- 1.90 0.000% * 0.5213% (0.63 10.00 0.02 0.02) = 0.000% T HA THR 46 - HB3 SER 37 24.21 +/- 0.41 0.000% * 0.6812% (0.83 10.00 0.02 0.02) = 0.000% HA VAL 42 - QB SER 13 18.30 +/- 1.93 0.001% * 0.0319% (0.39 1.00 0.02 0.02) = 0.000% HA LEU 40 - QB SER 13 17.82 +/- 2.50 0.001% * 0.0197% (0.24 1.00 0.02 0.02) = 0.000% HA PRO 58 - QB SER 13 18.91 +/- 1.59 0.000% * 0.0277% (0.34 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 SER 37 22.44 +/- 0.52 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 = 25.1: * O T HB2 SER 37 - HB3 SER 37 1.75 +/- 0.00 99.672% * 98.1382% (0.84 10.00 2.00 25.12) = 100.000% kept T HA VAL 70 - HB3 SER 37 7.77 +/- 0.53 0.014% * 0.4777% (0.41 10.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB3 SER 37 4.69 +/- 0.31 0.296% * 0.0218% (0.19 1.00 0.02 0.02) = 0.000% T HB2 SER 37 - QB SER 13 13.40 +/- 3.15 0.002% * 0.7510% (0.64 10.00 0.02 0.02) = 0.000% HA1 GLY 16 - QB SER 13 8.80 +/- 1.44 0.012% * 0.0627% (0.53 1.00 0.02 0.02) = 0.000% T HA VAL 70 - QB SER 13 14.46 +/- 2.36 0.001% * 0.3655% (0.31 10.00 0.02 0.02) = 0.000% HA1 GLY 16 - HB3 SER 37 12.92 +/- 1.99 0.001% * 0.0820% (0.70 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QB SER 13 13.62 +/- 3.08 0.002% * 0.0167% (0.14 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB3 SER 37 23.28 +/- 0.80 0.000% * 0.0478% (0.41 1.00 0.02 0.02) = 0.000% HA GLN 116 - QB SER 13 24.01 +/- 1.54 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 = 213.1: * O T HB2 LYS+ 38 - HA LYS+ 38 3.03 +/- 0.00 97.274% * 99.6880% (1.00 10.00 6.31 213.06) = 99.998% kept T HB2 LYS+ 38 - HA GLU- 100 5.92 +/- 0.92 2.641% * 0.0602% (0.06 10.00 0.02 0.02) = 0.002% HB VAL 70 - HA LYS+ 38 11.81 +/- 0.55 0.030% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA LYS+ 38 16.16 +/- 0.59 0.004% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA LYS+ 38 14.96 +/- 0.46 0.007% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA LYS+ 38 16.99 +/- 1.54 0.004% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA LYS+ 38 20.17 +/- 0.42 0.001% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA GLU- 100 12.05 +/- 0.72 0.027% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLU- 100 16.72 +/- 0.79 0.004% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLU- 100 15.75 +/- 0.69 0.005% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA LYS+ 38 29.56 +/- 0.64 0.000% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA GLU- 100 18.11 +/- 1.51 0.002% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA GLU- 100 20.28 +/- 0.64 0.001% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLU- 100 27.46 +/- 0.75 0.000% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.07 A, kept. Peak 349 (1.88, 3.78, 58.04 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 213.1: * O T HB3 LYS+ 38 - HA LYS+ 38 2.46 +/- 0.03 95.076% * 98.2125% (1.00 10.00 5.62 213.06) = 99.997% kept T HB3 LYS+ 38 - HA GLU- 100 4.55 +/- 0.89 4.763% * 0.0593% (0.06 10.00 0.02 0.02) = 0.003% QB LYS+ 33 - HA LYS+ 38 7.98 +/- 0.42 0.087% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA LYS+ 38 12.59 +/- 0.57 0.006% * 0.0929% (0.95 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HA LYS+ 38 15.25 +/- 1.09 0.002% * 0.2187% (0.22 10.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA GLU- 100 9.52 +/- 0.73 0.032% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA LYS+ 38 16.18 +/- 0.48 0.001% * 0.0596% (0.61 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA LYS+ 38 14.07 +/- 0.51 0.003% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LYS+ 38 15.53 +/- 0.39 0.002% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% T HB3 PRO 58 - HA LYS+ 38 25.89 +/- 0.64 0.000% * 0.6353% (0.65 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLU- 100 12.80 +/- 0.68 0.005% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA GLU- 100 10.80 +/- 0.31 0.014% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLU- 100 13.73 +/- 0.45 0.003% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLU- 100 13.27 +/- 0.28 0.004% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 38 26.16 +/- 0.31 0.000% * 0.0948% (0.97 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HA LYS+ 38 31.49 +/- 0.99 0.000% * 0.2731% (0.28 10.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA LYS+ 38 24.71 +/- 0.43 0.000% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 38 27.14 +/- 0.78 0.000% * 0.0820% (0.84 1.00 0.02 0.02) = 0.000% T HB3 PRO 58 - HA GLU- 100 25.34 +/- 0.75 0.000% * 0.0384% (0.04 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLU- 100 16.31 +/- 1.47 0.001% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA LYS+ 38 29.54 +/- 0.75 0.000% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA GLU- 100 24.70 +/- 0.37 0.000% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 100 25.01 +/- 0.93 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA GLU- 100 23.43 +/- 0.55 0.000% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLU- 100 27.42 +/- 0.79 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLU- 100 30.48 +/- 0.95 0.000% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.00 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 = 6.63, residual support = 213.1: * O T HG2 LYS+ 38 - HA LYS+ 38 2.41 +/- 0.17 96.491% * 98.4430% (1.00 10.00 6.63 213.06) = 99.994% kept T HG2 LYS+ 99 - HA LYS+ 38 6.28 +/- 0.39 0.368% * 0.9649% (0.98 10.00 0.02 0.02) = 0.004% T HG2 LYS+ 99 - HA GLU- 100 4.84 +/- 0.26 1.740% * 0.0583% (0.06 10.00 0.02 38.86) = 0.001% T HG2 LYS+ 38 - HA GLU- 100 5.22 +/- 0.84 1.284% * 0.0595% (0.06 10.00 0.02 0.02) = 0.001% HB2 LEU 31 - HA LYS+ 38 10.54 +/- 0.48 0.016% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 38 10.86 +/- 0.47 0.013% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA GLU- 100 10.06 +/- 0.52 0.021% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA GLU- 100 8.46 +/- 0.45 0.059% * 0.0009% (0.01 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 38 14.90 +/- 1.54 0.002% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA LYS+ 38 17.49 +/- 0.58 0.001% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA LYS+ 38 21.87 +/- 0.53 0.000% * 0.0822% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 38 19.13 +/- 0.33 0.000% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA LYS+ 38 20.49 +/- 0.31 0.000% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA LYS+ 38 21.77 +/- 0.50 0.000% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LYS+ 38 27.82 +/- 0.67 0.000% * 0.0788% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA GLU- 100 15.01 +/- 1.40 0.002% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA GLU- 100 16.98 +/- 0.59 0.001% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA GLU- 100 19.69 +/- 0.61 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA GLU- 100 18.06 +/- 0.49 0.001% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA GLU- 100 19.13 +/- 0.45 0.000% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA GLU- 100 20.67 +/- 0.80 0.000% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA GLU- 100 25.47 +/- 0.71 0.000% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.01 A, kept. Peak 351 (1.26, 3.78, 58.04 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 6.34, residual support = 213.0: * O T HG3 LYS+ 38 - HA LYS+ 38 3.27 +/- 0.25 70.230% * 98.9998% (1.00 10.00 6.34 213.06) = 99.976% kept QB ALA 34 - HA LYS+ 38 4.73 +/- 0.26 8.243% * 0.0793% (0.80 1.00 0.02 0.02) = 0.009% T HG3 LYS+ 99 - HA LYS+ 38 6.53 +/- 0.54 1.379% * 0.3716% (0.38 10.00 0.02 0.02) = 0.007% QG2 THR 39 - HA LYS+ 38 5.88 +/- 0.05 2.160% * 0.0888% (0.90 1.00 0.02 22.95) = 0.003% T HG3 LYS+ 38 - HA GLU- 100 5.82 +/- 0.91 2.842% * 0.0598% (0.06 10.00 0.02 0.02) = 0.002% T HG3 LYS+ 99 - HA GLU- 100 5.11 +/- 0.34 5.193% * 0.0225% (0.02 10.00 0.02 38.86) = 0.002% QB ALA 34 - HA GLU- 100 4.88 +/- 0.57 8.706% * 0.0048% (0.05 1.00 0.02 0.02) = 0.001% HG LEU 71 - HA LYS+ 38 8.65 +/- 0.98 0.275% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA GLU- 100 7.18 +/- 0.76 0.786% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA LYS+ 38 15.58 +/- 0.80 0.007% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA GLU- 100 9.56 +/- 1.34 0.165% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA LYS+ 38 20.39 +/- 0.62 0.001% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HA LYS+ 38 19.57 +/- 0.45 0.002% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA LYS+ 38 24.05 +/- 1.29 0.000% * 0.0888% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA LYS+ 38 20.85 +/- 1.10 0.001% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA GLU- 100 16.64 +/- 1.19 0.005% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA GLU- 100 19.25 +/- 0.68 0.002% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HA GLU- 100 19.48 +/- 0.79 0.002% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA GLU- 100 22.32 +/- 1.44 0.001% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA GLU- 100 20.19 +/- 1.23 0.001% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.11 A, kept. Peak 352 (1.67, 3.78, 58.04 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 213.0: * T QD LYS+ 38 - HA LYS+ 38 3.69 +/- 0.20 87.811% * 97.0123% (1.00 10.00 5.75 213.06) = 99.992% kept T QD LYS+ 38 - HA GLU- 100 5.73 +/- 1.17 10.334% * 0.0586% (0.06 10.00 0.02 0.02) = 0.007% QD LYS+ 102 - HA LYS+ 38 10.50 +/- 1.41 0.238% * 0.0777% (0.80 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA GLU- 100 7.65 +/- 0.78 1.555% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 38 19.95 +/- 1.13 0.004% * 0.8955% (0.92 10.00 0.02 0.02) = 0.000% T HB VAL 83 - HA LYS+ 38 20.18 +/- 0.88 0.004% * 0.9362% (0.97 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HA LYS+ 38 20.35 +/- 0.82 0.004% * 0.3309% (0.34 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 38 17.74 +/- 0.97 0.008% * 0.0870% (0.90 1.00 0.02 0.02) = 0.000% T HB VAL 83 - HA GLU- 100 18.68 +/- 1.16 0.006% * 0.0566% (0.06 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 38 19.25 +/- 0.99 0.005% * 0.0549% (0.57 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA GLU- 100 20.62 +/- 1.15 0.003% * 0.0541% (0.06 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 38 29.38 +/- 0.69 0.000% * 0.2994% (0.31 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HA GLU- 100 19.78 +/- 0.73 0.004% * 0.0200% (0.02 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA GLU- 100 16.00 +/- 0.88 0.014% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 38 27.30 +/- 0.54 0.001% * 0.0588% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA GLU- 100 18.60 +/- 0.91 0.006% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 38 27.70 +/- 0.57 0.001% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA GLU- 100 27.16 +/- 0.76 0.001% * 0.0181% (0.02 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA GLU- 100 25.69 +/- 0.38 0.001% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA GLU- 100 25.63 +/- 0.79 0.001% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.15 A, kept. Peak 353 (3.78, 2.18, 29.57 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 213.0: * O T HA LYS+ 38 - HB2 LYS+ 38 3.03 +/- 0.00 97.356% * 99.6785% (1.00 10.00 6.31 213.06) = 99.994% kept T HA GLU- 100 - HB2 LYS+ 38 5.92 +/- 0.92 2.643% * 0.2219% (0.22 10.00 0.02 0.02) = 0.006% HA VAL 24 - HB2 LYS+ 38 21.50 +/- 0.54 0.001% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 83 - HB2 LYS+ 38 23.48 +/- 0.45 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HB2 LYS+ 38 27.73 +/- 0.45 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 = 5.31, residual support = 213.1: * O T HB3 LYS+ 38 - HB2 LYS+ 38 1.75 +/- 0.00 99.994% * 98.9214% (1.00 10.00 5.31 213.06) = 100.000% kept QB LYS+ 33 - HB2 LYS+ 38 9.27 +/- 0.48 0.005% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 LYS+ 38 14.82 +/- 0.54 0.000% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 LYS+ 38 14.51 +/- 1.06 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 LYS+ 38 18.05 +/- 0.45 0.000% * 0.0600% (0.61 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB2 LYS+ 38 16.27 +/- 0.49 0.000% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 LYS+ 38 16.85 +/- 0.39 0.000% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% T HB3 GLN 90 - HB2 LYS+ 38 32.23 +/- 0.71 0.000% * 0.4815% (0.49 10.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 LYS+ 38 27.77 +/- 0.37 0.000% * 0.0955% (0.97 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 LYS+ 38 26.71 +/- 0.75 0.000% * 0.0640% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 LYS+ 38 27.19 +/- 0.42 0.000% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 LYS+ 38 29.43 +/- 0.70 0.000% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 LYS+ 38 33.08 +/- 0.92 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 = 5.95, residual support = 213.1: * O T HG2 LYS+ 38 - HB2 LYS+ 38 2.92 +/- 0.12 99.443% * 98.5858% (1.00 10.00 5.95 213.06) = 99.995% kept T HG2 LYS+ 99 - HB2 LYS+ 38 7.04 +/- 0.22 0.518% * 0.9663% (0.98 10.00 0.02 0.02) = 0.005% HB2 LEU 31 - HB2 LYS+ 38 13.32 +/- 0.41 0.011% * 0.0716% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB2 LYS+ 38 13.96 +/- 1.61 0.012% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB2 LYS+ 38 13.26 +/- 0.46 0.012% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB2 LYS+ 38 18.41 +/- 0.66 0.002% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - HB2 LYS+ 38 24.23 +/- 0.53 0.000% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB2 LYS+ 38 21.03 +/- 0.40 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HB2 LYS+ 38 22.56 +/- 0.28 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 LYS+ 38 24.43 +/- 0.50 0.000% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB2 LYS+ 38 29.49 +/- 0.65 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 = 5.64, residual support = 213.1: * O T HG3 LYS+ 38 - HB2 LYS+ 38 2.61 +/- 0.30 98.373% * 99.1122% (1.00 10.00 5.64 213.06) = 99.998% kept T HG3 LYS+ 99 - HB2 LYS+ 38 7.24 +/- 0.37 0.280% * 0.3720% (0.38 10.00 0.02 0.02) = 0.001% QG2 THR 39 - HB2 LYS+ 38 5.88 +/- 0.19 0.904% * 0.0889% (0.90 1.00 0.02 22.95) = 0.001% QB ALA 34 - HB2 LYS+ 38 6.71 +/- 0.16 0.405% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB2 LYS+ 38 10.24 +/- 1.01 0.036% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB2 LYS+ 38 16.75 +/- 0.82 0.002% * 0.0561% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HB2 LYS+ 38 21.81 +/- 0.53 0.000% * 0.0938% (0.95 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HB2 LYS+ 38 21.53 +/- 0.53 0.000% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 91 - HB2 LYS+ 38 26.12 +/- 1.28 0.000% * 0.0889% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB2 LYS+ 38 22.77 +/- 1.14 0.000% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.61 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 = 213.0: * O T HA LYS+ 38 - HB3 LYS+ 38 2.46 +/- 0.03 95.229% * 99.5407% (1.00 10.00 5.62 213.06) = 99.989% kept T HA GLU- 100 - HB3 LYS+ 38 4.55 +/- 0.89 4.771% * 0.2216% (0.22 10.00 0.02 0.02) = 0.011% HA VAL 24 - HB3 LYS+ 38 21.19 +/- 0.59 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% T HD2 PRO 58 - HB3 LYS+ 38 27.57 +/- 0.47 0.000% * 0.1536% (0.15 10.00 0.02 0.02) = 0.000% HA VAL 83 - HB3 LYS+ 38 22.75 +/- 0.51 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 = 5.31, residual support = 213.1: * O T HB2 LYS+ 38 - HB3 LYS+ 38 1.75 +/- 0.00 99.999% * 99.2933% (1.00 10.00 5.31 213.06) = 100.000% kept HB VAL 70 - HB3 LYS+ 38 12.32 +/- 0.68 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HB3 LYS+ 38 18.57 +/- 0.59 0.000% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HB3 LYS+ 38 17.34 +/- 0.50 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% QG GLN 17 - HB3 LYS+ 38 18.13 +/- 1.52 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% T HB2 GLN 90 - HB3 LYS+ 38 31.43 +/- 0.67 0.000% * 0.5224% (0.53 10.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 LYS+ 38 22.61 +/- 0.40 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 = 5.62, residual support = 213.0: * O T HG2 LYS+ 38 - HB3 LYS+ 38 2.83 +/- 0.09 98.554% * 98.5858% (1.00 10.00 5.63 213.06) = 99.986% kept T HG2 LYS+ 99 - HB3 LYS+ 38 5.81 +/- 0.26 1.406% * 0.9663% (0.98 10.00 0.02 0.02) = 0.014% HB2 LEU 31 - HB3 LYS+ 38 12.96 +/- 0.49 0.011% * 0.0716% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB3 LYS+ 38 12.22 +/- 0.45 0.016% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 38 13.97 +/- 1.61 0.010% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LYS+ 38 18.30 +/- 0.66 0.001% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - HB3 LYS+ 38 23.29 +/- 0.58 0.000% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 38 20.69 +/- 0.39 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HB3 LYS+ 38 22.06 +/- 0.31 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LYS+ 38 24.02 +/- 0.54 0.000% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LYS+ 38 28.54 +/- 0.64 0.000% * 0.0789% (0.80 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 = 5.41, residual support = 213.1: * O T HG3 LYS+ 38 - HB3 LYS+ 38 2.64 +/- 0.35 97.915% * 98.2829% (1.00 10.00 5.41 213.06) = 99.996% kept T HG3 LYS+ 99 - HB3 LYS+ 38 6.05 +/- 0.39 0.869% * 0.3689% (0.38 10.00 0.02 0.02) = 0.003% QG2 THR 39 - HB3 LYS+ 38 6.40 +/- 0.10 0.613% * 0.0881% (0.90 1.00 0.02 22.95) = 0.001% QB ALA 34 - HB3 LYS+ 38 6.52 +/- 0.23 0.559% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB3 LYS+ 38 10.53 +/- 1.00 0.040% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% T QG2 ILE 56 - HB3 LYS+ 38 21.44 +/- 0.56 0.000% * 0.9297% (0.95 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB3 LYS+ 38 17.35 +/- 0.82 0.002% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HB3 LYS+ 38 21.56 +/- 0.46 0.000% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 91 - HB3 LYS+ 38 25.46 +/- 1.43 0.000% * 0.0881% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB3 LYS+ 38 22.64 +/- 1.19 0.000% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.32 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 = 213.1: * O T QD LYS+ 38 - HB3 LYS+ 38 2.54 +/- 0.43 99.961% * 98.0597% (1.00 10.00 4.63 213.06) = 100.000% kept QD LYS+ 102 - HB3 LYS+ 38 10.55 +/- 1.53 0.035% * 0.0785% (0.80 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB3 LYS+ 38 20.55 +/- 1.08 0.001% * 0.9052% (0.92 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HB3 LYS+ 38 22.03 +/- 0.86 0.000% * 0.3345% (0.34 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HB3 LYS+ 38 17.55 +/- 1.00 0.001% * 0.0879% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HB3 LYS+ 38 18.68 +/- 1.06 0.001% * 0.0555% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 83 - HB3 LYS+ 38 22.37 +/- 0.94 0.000% * 0.0946% (0.97 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB3 LYS+ 38 29.97 +/- 0.65 0.000% * 0.3027% (0.31 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LYS+ 38 28.70 +/- 0.58 0.000% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HB3 LYS+ 38 29.13 +/- 0.59 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 = 6.63, residual support = 213.1: * O T HA LYS+ 38 - HG2 LYS+ 38 2.41 +/- 0.17 96.602% * 99.3217% (1.00 10.00 6.63 213.06) = 99.995% kept T HA GLU- 100 - HG2 LYS+ 38 5.22 +/- 0.84 1.285% * 0.2211% (0.22 10.00 0.02 0.02) = 0.003% T HA GLU- 100 - HG2 LYS+ 99 4.84 +/- 0.26 1.743% * 0.0603% (0.06 10.00 0.02 38.86) = 0.001% T HA LYS+ 38 - HG2 LYS+ 99 6.28 +/- 0.39 0.369% * 0.2707% (0.27 10.00 0.02 0.02) = 0.001% HA VAL 24 - HG2 LYS+ 38 20.22 +/- 0.52 0.000% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 24 - HG2 LYS+ 99 20.69 +/- 0.74 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG2 LYS+ 38 22.16 +/- 0.58 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG2 LYS+ 99 21.05 +/- 0.67 0.000% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 LYS+ 38 28.85 +/- 0.37 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 LYS+ 99 23.84 +/- 0.67 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 366 (2.18, 1.32, 25.69 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.95, residual support = 213.1: * O T HB2 LYS+ 38 - HG2 LYS+ 38 2.92 +/- 0.12 99.322% * 99.4277% (1.00 10.00 5.95 213.06) = 99.999% kept T HB2 LYS+ 38 - HG2 LYS+ 99 7.04 +/- 0.22 0.518% * 0.2710% (0.27 10.00 0.02 0.02) = 0.001% HB VAL 70 - HG2 LYS+ 99 9.86 +/- 1.19 0.136% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG2 LYS+ 38 16.91 +/- 0.57 0.003% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG2 LYS+ 38 13.92 +/- 0.59 0.009% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HG2 LYS+ 38 15.79 +/- 0.63 0.004% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG2 LYS+ 38 18.41 +/- 1.57 0.002% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG2 LYS+ 38 21.10 +/- 0.49 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG2 LYS+ 99 20.10 +/- 0.77 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG2 LYS+ 99 17.89 +/- 1.43 0.002% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HG2 LYS+ 99 18.90 +/- 0.75 0.001% * 0.0092% (0.09 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG2 LYS+ 99 23.46 +/- 0.63 0.000% * 0.0092% (0.09 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 LYS+ 38 31.52 +/- 0.70 0.000% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 LYS+ 99 28.25 +/- 0.59 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 = 5.62, residual support = 213.1: * O T HB3 LYS+ 38 - HG2 LYS+ 38 2.83 +/- 0.09 98.332% * 98.9095% (1.00 10.00 5.63 213.06) = 99.996% kept T HB3 LYS+ 38 - HG2 LYS+ 99 5.81 +/- 0.26 1.403% * 0.2696% (0.27 10.00 0.02 0.02) = 0.004% QB LYS+ 33 - HG2 LYS+ 38 8.80 +/- 0.36 0.113% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 38 14.12 +/- 0.51 0.006% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 99 10.33 +/- 0.46 0.044% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 99 10.43 +/- 0.44 0.041% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 LYS+ 99 11.79 +/- 0.59 0.020% * 0.0111% (0.11 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 LYS+ 99 12.63 +/- 0.38 0.013% * 0.0163% (0.17 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 99 15.11 +/- 0.80 0.004% * 0.0255% (0.26 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 LYS+ 38 18.14 +/- 0.55 0.001% * 0.0600% (0.61 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 38 15.83 +/- 0.67 0.003% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 99 13.71 +/- 2.25 0.013% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 38 16.84 +/- 1.00 0.002% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 38 17.75 +/- 0.46 0.002% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 38 28.53 +/- 0.36 0.000% * 0.0955% (0.97 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 99 23.07 +/- 0.63 0.000% * 0.0260% (0.26 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG2 LYS+ 38 26.18 +/- 0.53 0.000% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 38 28.15 +/- 0.66 0.000% * 0.0640% (0.65 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 38 29.39 +/- 0.95 0.000% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 99 23.04 +/- 0.76 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 99 24.48 +/- 0.71 0.000% * 0.0225% (0.23 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG2 LYS+ 99 25.12 +/- 0.59 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 38 31.52 +/- 0.78 0.000% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 99 28.11 +/- 0.70 0.000% * 0.0131% (0.13 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 38 33.80 +/- 0.97 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 99 29.24 +/- 1.21 0.000% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.29 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 = 6.44, residual support = 209.7: * O T HG3 LYS+ 38 - HG2 LYS+ 38 1.75 +/- 0.00 49.959% * 89.3422% (1.00 10.00 6.43 213.06) = 90.721% kept O T HG3 LYS+ 99 - HG2 LYS+ 99 1.75 +/- 0.00 49.959% * 9.1383% (0.10 10.00 6.58 176.30) = 9.279% kept T HG3 LYS+ 99 - HG2 LYS+ 38 8.35 +/- 0.46 0.005% * 0.3353% (0.38 10.00 0.02 0.02) = 0.000% QB ALA 34 - HG2 LYS+ 38 6.45 +/- 0.27 0.021% * 0.0715% (0.80 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HG2 LYS+ 99 8.16 +/- 0.68 0.006% * 0.2435% (0.27 10.00 0.02 0.02) = 0.000% QG2 THR 39 - HG2 LYS+ 38 7.32 +/- 0.14 0.009% * 0.0801% (0.90 1.00 0.02 22.95) = 0.000% QG2 THR 39 - HG2 LYS+ 99 6.66 +/- 0.67 0.020% * 0.0218% (0.24 1.00 0.02 0.02) = 0.000% QB ALA 34 - HG2 LYS+ 99 6.72 +/- 0.58 0.018% * 0.0195% (0.22 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG2 LYS+ 38 10.47 +/- 0.95 0.001% * 0.0276% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG2 LYS+ 99 10.78 +/- 0.84 0.001% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HG2 LYS+ 38 22.98 +/- 1.02 0.000% * 0.3048% (0.34 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 LYS+ 38 17.16 +/- 0.75 0.000% * 0.0506% (0.57 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HG2 LYS+ 99 20.29 +/- 1.35 0.000% * 0.0831% (0.09 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HG2 LYS+ 38 22.36 +/- 0.65 0.000% * 0.0845% (0.95 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HG2 LYS+ 99 18.11 +/- 0.78 0.000% * 0.0230% (0.26 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HG2 LYS+ 38 20.63 +/- 0.52 0.000% * 0.0401% (0.45 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 LYS+ 99 17.48 +/- 1.14 0.000% * 0.0138% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG2 LYS+ 38 25.83 +/- 1.25 0.000% * 0.0801% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG2 LYS+ 99 22.42 +/- 1.54 0.000% * 0.0218% (0.24 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HG2 LYS+ 99 21.56 +/- 0.67 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 = 213.1: * O T QD LYS+ 38 - HG2 LYS+ 38 2.31 +/- 0.09 99.696% * 96.4250% (1.00 10.00 5.75 213.06) = 99.999% kept T QD LYS+ 38 - HG2 LYS+ 99 7.31 +/- 0.76 0.128% * 0.2628% (0.27 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 99 7.88 +/- 1.62 0.155% * 0.2104% (0.22 10.00 0.02 1.41) = 0.000% T QD LYS+ 102 - HG2 LYS+ 38 11.41 +/- 1.58 0.011% * 0.7721% (0.80 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 38 21.61 +/- 1.17 0.000% * 0.8901% (0.92 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 99 12.12 +/- 1.05 0.006% * 0.0236% (0.24 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 99 18.97 +/- 0.99 0.000% * 0.2426% (0.25 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG2 LYS+ 38 22.52 +/- 0.82 0.000% * 0.3289% (0.34 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 99 14.36 +/- 1.03 0.002% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG2 LYS+ 99 19.56 +/- 1.02 0.000% * 0.0896% (0.09 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 38 19.86 +/- 1.03 0.000% * 0.0865% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 38 21.88 +/- 0.91 0.000% * 0.0931% (0.97 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 38 21.17 +/- 1.01 0.000% * 0.0546% (0.57 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 99 24.66 +/- 0.81 0.000% * 0.0811% (0.08 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 99 20.65 +/- 1.30 0.000% * 0.0254% (0.26 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 38 31.71 +/- 0.71 0.000% * 0.2976% (0.31 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 38 29.63 +/- 0.54 0.000% * 0.0585% (0.61 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 99 24.68 +/- 0.60 0.000% * 0.0159% (0.17 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 38 29.97 +/- 0.59 0.000% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 99 24.93 +/- 0.77 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 = 6.34, residual support = 213.0: * O T HA LYS+ 38 - HG3 LYS+ 38 3.27 +/- 0.25 87.977% * 99.5416% (1.00 10.00 6.34 213.06) = 99.987% kept T HA GLU- 100 - HG3 LYS+ 38 5.82 +/- 0.91 3.535% * 0.2216% (0.22 10.00 0.02 0.02) = 0.009% T HA LYS+ 38 - HG3 LYS+ 99 6.53 +/- 0.54 1.751% * 0.1039% (0.10 10.00 0.02 0.02) = 0.002% T HA GLU- 100 - HG3 LYS+ 99 5.11 +/- 0.34 6.732% * 0.0231% (0.02 10.00 0.02 38.86) = 0.002% HA VAL 24 - HG3 LYS+ 38 21.38 +/- 0.58 0.001% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG3 LYS+ 38 23.27 +/- 0.52 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA VAL 24 - HG3 LYS+ 99 20.73 +/- 0.88 0.002% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG3 LYS+ 99 21.09 +/- 0.77 0.001% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG3 LYS+ 38 29.44 +/- 0.45 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG3 LYS+ 99 23.62 +/- 0.95 0.001% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.01 A, kept. Peak 372 (2.18, 1.26, 25.69 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.64, residual support = 213.1: * O T HB2 LYS+ 38 - HG3 LYS+ 38 2.61 +/- 0.30 99.640% * 99.6340% (1.00 10.00 5.64 213.06) = 100.000% kept T HB2 LYS+ 38 - HG3 LYS+ 99 7.24 +/- 0.37 0.285% * 0.1040% (0.10 10.00 0.02 0.02) = 0.000% HB VAL 70 - HG3 LYS+ 99 9.66 +/- 1.24 0.063% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG3 LYS+ 38 14.26 +/- 0.62 0.005% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG3 LYS+ 38 18.05 +/- 0.63 0.001% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HG3 LYS+ 38 16.89 +/- 0.74 0.002% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG3 LYS+ 38 18.91 +/- 1.69 0.001% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG3 LYS+ 38 22.26 +/- 0.50 0.000% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG3 LYS+ 99 20.20 +/- 0.87 0.001% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG3 LYS+ 99 17.78 +/- 1.40 0.001% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HG3 LYS+ 99 18.99 +/- 0.89 0.001% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG3 LYS+ 38 32.52 +/- 0.81 0.000% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG3 LYS+ 99 23.53 +/- 0.90 0.000% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG3 LYS+ 99 28.19 +/- 0.74 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 = 5.41, residual support = 213.1: * O T HB3 LYS+ 38 - HG3 LYS+ 38 2.64 +/- 0.35 98.916% * 98.2474% (1.00 10.00 5.41 213.06) = 99.999% kept T HB3 LYS+ 38 - HG3 LYS+ 99 6.05 +/- 0.39 0.882% * 0.1025% (0.10 10.00 0.02 0.02) = 0.001% QB LYS+ 33 - HG3 LYS+ 38 9.64 +/- 0.62 0.069% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 38 15.20 +/- 0.66 0.004% * 0.0929% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 99 10.14 +/- 0.41 0.043% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 99 10.46 +/- 0.39 0.034% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 LYS+ 99 12.55 +/- 0.38 0.012% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG3 LYS+ 99 11.88 +/- 0.84 0.016% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% T HB ILE 56 - HG3 LYS+ 38 29.19 +/- 0.41 0.000% * 0.9482% (0.97 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 LYS+ 38 18.67 +/- 0.57 0.001% * 0.0596% (0.61 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 38 16.37 +/- 0.88 0.002% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 38 16.90 +/- 1.07 0.002% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 99 15.13 +/- 0.81 0.004% * 0.0097% (0.10 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 38 18.10 +/- 0.65 0.001% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% T HB ILE 56 - HG3 LYS+ 99 22.86 +/- 0.82 0.000% * 0.0989% (0.10 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 99 13.53 +/- 2.21 0.012% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 38 27.17 +/- 0.43 0.000% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG3 LYS+ 38 28.62 +/- 0.71 0.000% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 38 30.21 +/- 0.67 0.000% * 0.0821% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG3 LYS+ 99 22.80 +/- 1.28 0.000% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 99 24.33 +/- 0.98 0.000% * 0.0086% (0.09 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 38 32.50 +/- 1.00 0.000% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 99 25.12 +/- 0.71 0.000% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 38 34.51 +/- 1.07 0.000% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 99 28.05 +/- 0.84 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 99 29.05 +/- 0.99 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.43 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 = 6.44, residual support = 209.7: * O T HG2 LYS+ 38 - HG3 LYS+ 38 1.75 +/- 0.00 49.992% * 89.3736% (1.00 10.00 6.43 213.06) = 90.721% kept O T HG2 LYS+ 99 - HG3 LYS+ 99 1.75 +/- 0.00 49.992% * 9.1415% (0.10 10.00 6.58 176.30) = 9.279% kept T HG2 LYS+ 99 - HG3 LYS+ 38 8.16 +/- 0.68 0.006% * 0.8760% (0.98 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HG3 LYS+ 99 8.35 +/- 0.46 0.005% * 0.0933% (0.10 10.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 38 13.03 +/- 0.57 0.000% * 0.0649% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 99 8.57 +/- 0.53 0.004% * 0.0014% (0.02 1.00 0.02 15.41) = 0.000% HG LEU 98 - HG3 LYS+ 38 13.82 +/- 0.60 0.000% * 0.0138% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 38 15.84 +/- 1.66 0.000% * 0.0199% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 99 11.24 +/- 1.47 0.001% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 99 13.48 +/- 0.84 0.000% * 0.0068% (0.08 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 38 20.25 +/- 0.65 0.000% * 0.0401% (0.45 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG3 LYS+ 99 23.11 +/- 0.89 0.000% * 0.0747% (0.08 10.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 99 14.62 +/- 1.05 0.000% * 0.0042% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 38 24.15 +/- 0.83 0.000% * 0.0747% (0.84 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 38 23.05 +/- 0.37 0.000% * 0.0401% (0.45 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 38 22.22 +/- 0.38 0.000% * 0.0305% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 38 24.61 +/- 0.45 0.000% * 0.0506% (0.57 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 99 17.39 +/- 0.98 0.000% * 0.0032% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 99 20.53 +/- 0.52 0.000% * 0.0078% (0.09 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG3 LYS+ 38 30.65 +/- 0.74 0.000% * 0.0716% (0.80 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 99 19.48 +/- 0.66 0.000% * 0.0042% (0.05 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 99 22.49 +/- 1.27 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 = 5.42, residual support = 213.1: * O T QD LYS+ 38 - HG3 LYS+ 38 2.46 +/- 0.08 99.693% * 97.6899% (1.00 10.00 5.42 213.06) = 100.000% kept T QD LYS+ 38 - HG3 LYS+ 99 7.53 +/- 0.70 0.147% * 0.1019% (0.10 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 99 8.07 +/- 1.39 0.132% * 0.0816% (0.08 10.00 0.02 1.41) = 0.000% QD LYS+ 102 - HG3 LYS+ 38 11.65 +/- 1.65 0.013% * 0.0782% (0.80 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 38 21.92 +/- 1.09 0.000% * 0.9018% (0.92 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 99 11.92 +/- 0.85 0.009% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 99 18.79 +/- 1.29 0.001% * 0.0941% (0.10 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 38 23.35 +/- 0.83 0.000% * 0.3332% (0.34 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 38 20.00 +/- 1.03 0.000% * 0.0876% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 99 14.10 +/- 1.07 0.003% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 99 19.43 +/- 1.03 0.000% * 0.0348% (0.04 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 38 21.11 +/- 1.07 0.000% * 0.0553% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 38 22.98 +/- 0.84 0.000% * 0.0943% (0.97 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 38 32.17 +/- 0.63 0.000% * 0.3015% (0.31 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 99 24.46 +/- 0.93 0.000% * 0.0315% (0.03 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 99 20.67 +/- 1.42 0.000% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 38 30.41 +/- 0.70 0.000% * 0.0593% (0.61 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 99 24.51 +/- 0.81 0.000% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 38 30.78 +/- 0.70 0.000% * 0.0217% (0.22 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 99 24.78 +/- 0.74 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 = 1.0, support = 5.74, residual support = 213.0: * T HA LYS+ 38 - QD LYS+ 38 3.69 +/- 0.20 88.953% * 98.6212% (1.00 10.00 5.75 213.06) = 99.974% kept T HA GLU- 100 - QD LYS+ 38 5.73 +/- 1.17 10.453% * 0.2196% (0.22 10.00 0.02 0.02) = 0.026% T HD2 PRO 58 - HD2 LYS+ 74 9.76 +/- 0.63 0.299% * 0.0334% (0.03 10.00 0.02 0.02) = 0.000% T HD2 PRO 58 - QD LYS+ 65 10.93 +/- 0.66 0.148% * 0.0278% (0.03 10.00 0.02 0.02) = 0.000% T HA VAL 83 - HD2 LYS+ 74 14.50 +/- 0.94 0.029% * 0.0428% (0.04 10.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HD2 LYS+ 74 20.35 +/- 0.82 0.004% * 0.2163% (0.22 10.00 0.02 0.02) = 0.000% HA VAL 24 - HD2 LYS+ 74 13.00 +/- 0.85 0.054% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% T HA LYS+ 38 - QD LYS+ 65 19.95 +/- 1.13 0.004% * 0.1802% (0.18 10.00 0.02 0.02) = 0.000% T HA VAL 83 - QD LYS+ 38 21.50 +/- 0.62 0.002% * 0.1952% (0.20 10.00 0.02 0.02) = 0.000% HA VAL 24 - QD LYS+ 38 19.88 +/- 0.47 0.004% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% T HA GLU- 100 - HD2 LYS+ 74 19.78 +/- 0.73 0.004% * 0.0481% (0.05 10.00 0.02 0.02) = 0.000% T HA GLU- 100 - QD LYS+ 65 20.62 +/- 1.15 0.003% * 0.0401% (0.04 10.00 0.02 0.02) = 0.000% T HD2 PRO 58 - QD LYS+ 38 26.60 +/- 0.37 0.001% * 0.1522% (0.15 10.00 0.02 0.02) = 0.000% T HA VAL 83 - QD LYS+ 65 23.56 +/- 0.95 0.001% * 0.0357% (0.04 10.00 0.02 0.02) = 0.000% HD2 PRO 58 - HD2 LYS+ 111 13.67 +/- 0.55 0.036% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HA VAL 24 - QD LYS+ 65 21.24 +/- 1.39 0.003% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HD2 LYS+ 111 29.38 +/- 0.69 0.000% * 0.0742% (0.08 10.00 0.02 0.02) = 0.000% T HA GLU- 100 - HD2 LYS+ 111 27.16 +/- 0.76 0.001% * 0.0165% (0.02 10.00 0.02 0.02) = 0.000% HA VAL 24 - HD2 LYS+ 111 27.07 +/- 0.64 0.001% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HA VAL 83 - HD2 LYS+ 111 24.07 +/- 0.81 0.001% * 0.0015% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 4.71 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 = 4.95, residual support = 213.1: * O HB2 LYS+ 38 - QD LYS+ 38 2.50 +/- 0.39 97.506% * 98.4100% (1.00 4.95 213.06) = 100.000% kept QG GLN 17 - QD LYS+ 65 6.25 +/- 2.02 2.392% * 0.0181% (0.05 0.02 0.02) = 0.000% QG GLN 17 - HD2 LYS+ 74 9.94 +/- 1.23 0.039% * 0.0218% (0.05 0.02 0.02) = 0.000% HB VAL 70 - QD LYS+ 38 12.96 +/- 0.63 0.006% * 0.0787% (0.20 0.02 0.02) = 0.000% HB VAL 70 - QD LYS+ 65 10.27 +/- 1.04 0.032% * 0.0144% (0.04 0.02 0.02) = 0.000% HG3 GLU- 29 - QD LYS+ 38 16.92 +/- 0.69 0.001% * 0.2890% (0.73 0.02 0.02) = 0.000% HB3 GLU- 29 - QD LYS+ 38 15.89 +/- 0.72 0.002% * 0.1357% (0.34 0.02 0.02) = 0.000% HB VAL 70 - HD2 LYS+ 74 12.79 +/- 0.96 0.008% * 0.0173% (0.04 0.02 0.02) = 0.000% HG3 GLU- 29 - HD2 LYS+ 74 16.57 +/- 1.25 0.002% * 0.0634% (0.16 0.02 0.02) = 0.000% QG GLN 17 - QD LYS+ 38 17.26 +/- 1.47 0.001% * 0.0992% (0.25 0.02 0.02) = 0.000% HB2 GLN 90 - HD2 LYS+ 74 16.64 +/- 1.25 0.002% * 0.0459% (0.12 0.02 0.02) = 0.000% HB3 GLU- 29 - HD2 LYS+ 74 15.53 +/- 0.99 0.003% * 0.0298% (0.07 0.02 0.02) = 0.000% HB2 GLU- 25 - QD LYS+ 38 20.68 +/- 0.54 0.000% * 0.1357% (0.34 0.02 0.02) = 0.000% HB2 GLU- 25 - HD2 LYS+ 74 16.46 +/- 0.62 0.002% * 0.0298% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 38 - QD LYS+ 65 20.04 +/- 1.10 0.001% * 0.0727% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 38 - HD2 LYS+ 74 22.12 +/- 0.86 0.000% * 0.0873% (0.22 0.02 0.02) = 0.000% HG3 GLU- 29 - QD LYS+ 65 21.37 +/- 1.86 0.000% * 0.0528% (0.13 0.02 0.02) = 0.000% HB3 GLU- 29 - QD LYS+ 65 19.79 +/- 1.85 0.001% * 0.0248% (0.06 0.02 0.02) = 0.000% HB2 GLN 90 - QD LYS+ 38 29.64 +/- 0.67 0.000% * 0.2094% (0.53 0.02 0.02) = 0.000% HB2 GLN 90 - HD2 LYS+ 111 19.71 +/- 0.82 0.001% * 0.0158% (0.04 0.02 0.02) = 0.000% HB2 GLU- 25 - QD LYS+ 65 22.80 +/- 1.53 0.000% * 0.0248% (0.06 0.02 0.02) = 0.000% HB2 GLN 90 - QD LYS+ 65 25.88 +/- 0.84 0.000% * 0.0382% (0.10 0.02 0.02) = 0.000% HB VAL 70 - HD2 LYS+ 111 21.62 +/- 0.83 0.000% * 0.0059% (0.01 0.02 0.02) = 0.000% QG GLN 17 - HD2 LYS+ 111 24.23 +/- 0.79 0.000% * 0.0075% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 38 - HD2 LYS+ 111 30.86 +/- 0.67 0.000% * 0.0299% (0.08 0.02 0.02) = 0.000% HG3 GLU- 29 - HD2 LYS+ 111 32.37 +/- 0.87 0.000% * 0.0217% (0.05 0.02 0.02) = 0.000% HB3 GLU- 29 - HD2 LYS+ 111 31.64 +/- 0.95 0.000% * 0.0102% (0.03 0.02 0.02) = 0.000% HB2 GLU- 25 - HD2 LYS+ 111 32.36 +/- 0.59 0.000% * 0.0102% (0.03 0.02 0.02) = 0.000% Distance limit 4.05 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 = 213.1: * O T HB3 LYS+ 38 - QD LYS+ 38 2.54 +/- 0.43 99.464% * 98.4611% (1.00 10.00 4.63 213.06) = 100.000% kept QB LYS+ 33 - QD LYS+ 38 9.25 +/- 0.74 0.094% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 65 8.71 +/- 0.78 0.092% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HB ILE 56 - HD2 LYS+ 74 10.03 +/- 0.86 0.041% * 0.0208% (0.21 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HD2 LYS+ 111 11.45 +/- 0.57 0.018% * 0.0449% (0.05 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HD2 LYS+ 74 14.15 +/- 0.82 0.006% * 0.0888% (0.09 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 38 14.35 +/- 0.51 0.005% * 0.0931% (0.95 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 65 9.10 +/- 1.29 0.099% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HD2 LYS+ 74 11.42 +/- 0.64 0.019% * 0.0204% (0.21 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HD2 LYS+ 74 11.39 +/- 0.59 0.021% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% HB ILE 56 - HD2 LYS+ 111 9.94 +/- 0.43 0.036% * 0.0072% (0.07 1.00 0.02 2.30) = 0.000% HB2 MET 92 - HD2 LYS+ 111 11.78 +/- 1.42 0.023% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HD2 LYS+ 74 13.16 +/- 1.11 0.008% * 0.0180% (0.18 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - QD LYS+ 65 20.55 +/- 1.08 0.001% * 0.1799% (0.18 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HD2 LYS+ 74 13.08 +/- 0.80 0.008% * 0.0131% (0.13 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 38 14.99 +/- 1.13 0.005% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - HD2 LYS+ 74 22.03 +/- 0.86 0.000% * 0.2159% (0.22 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 38 16.98 +/- 0.87 0.001% * 0.0597% (0.61 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HD2 LYS+ 74 12.23 +/- 1.57 0.013% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 65 14.76 +/- 0.82 0.004% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 38 14.88 +/- 1.19 0.003% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 38 16.27 +/- 0.76 0.002% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HD2 LYS+ 74 14.41 +/- 0.85 0.004% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 65 16.40 +/- 1.54 0.002% * 0.0170% (0.17 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 65 15.10 +/- 1.34 0.004% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 LYS+ 74 15.68 +/- 0.87 0.003% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 LYS+ 74 16.58 +/- 1.15 0.002% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HD2 LYS+ 111 15.05 +/- 0.79 0.003% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 65 17.76 +/- 0.44 0.001% * 0.0109% (0.11 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 65 15.87 +/- 0.97 0.003% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 38 26.41 +/- 0.37 0.000% * 0.0950% (0.97 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 LYS+ 111 14.42 +/- 0.79 0.004% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 38 25.79 +/- 0.68 0.000% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 38 24.92 +/- 0.51 0.000% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HD2 LYS+ 74 16.99 +/- 1.48 0.002% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 65 17.30 +/- 0.51 0.001% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HD2 LYS+ 111 15.61 +/- 1.56 0.004% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 38 27.44 +/- 0.93 0.000% * 0.0822% (0.84 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 65 21.15 +/- 0.84 0.000% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD2 LYS+ 74 18.94 +/- 0.75 0.001% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - HD2 LYS+ 111 29.97 +/- 0.65 0.000% * 0.0741% (0.08 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 LYS+ 111 19.14 +/- 0.57 0.001% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 65 22.87 +/- 0.86 0.000% * 0.0102% (0.10 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 38 29.63 +/- 0.67 0.000% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD2 LYS+ 111 19.56 +/- 1.02 0.001% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 65 22.86 +/- 0.65 0.000% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 65 25.77 +/- 0.65 0.000% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 38 31.24 +/- 0.86 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HD2 LYS+ 111 23.06 +/- 0.67 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HD2 LYS+ 111 26.69 +/- 0.84 0.000% * 0.0070% (0.07 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HD2 LYS+ 111 26.96 +/- 0.86 0.000% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HD2 LYS+ 111 25.08 +/- 2.71 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.06 A, kept. Peak 380 (1.32, 1.67, 29.90 ppm): 44 chemical-shift based assignments, quality = 0.985, support = 5.76, residual support = 214.7: * O T HG2 LYS+ 38 - QD LYS+ 38 2.31 +/- 0.09 70.829% * 91.2181% (1.00 10.00 5.75 213.06) = 98.419% kept O T HG2 LYS+ 111 - HD2 LYS+ 111 2.88 +/- 0.11 18.855% * 5.4974% (0.06 10.00 6.21 314.18) = 1.579% kept T HG2 LYS+ 99 - QD LYS+ 38 7.31 +/- 0.76 0.089% * 0.8941% (0.98 10.00 0.02 0.02) = 0.001% HB3 ASP- 44 - HD2 LYS+ 74 3.74 +/- 0.91 10.081% * 0.0068% (0.07 1.00 0.02 6.14) = 0.001% QG2 THR 77 - HD2 LYS+ 74 7.92 +/- 0.93 0.056% * 0.0090% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HD2 LYS+ 74 8.79 +/- 0.93 0.027% * 0.0090% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 65 8.46 +/- 0.35 0.031% * 0.0075% (0.08 1.00 0.02 1.58) = 0.000% HB2 LEU 31 - QD LYS+ 38 12.46 +/- 0.44 0.003% * 0.0662% (0.73 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HD2 LYS+ 74 11.05 +/- 1.24 0.007% * 0.0113% (0.12 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HD2 LYS+ 74 17.50 +/- 0.88 0.000% * 0.1602% (0.18 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - QD LYS+ 65 18.97 +/- 0.99 0.000% * 0.1633% (0.18 10.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 38 13.80 +/- 1.43 0.002% * 0.0203% (0.22 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HD2 LYS+ 74 19.56 +/- 1.02 0.000% * 0.1961% (0.21 10.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 38 12.85 +/- 0.71 0.003% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 65 21.61 +/- 1.17 0.000% * 0.1666% (0.18 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 38 27.60 +/- 0.83 0.000% * 0.7304% (0.80 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 65 21.04 +/- 0.79 0.000% * 0.1334% (0.15 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HD2 LYS+ 74 22.52 +/- 0.82 0.000% * 0.2000% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 65 12.70 +/- 0.83 0.003% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 12.49 +/- 1.32 0.004% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HD2 LYS+ 74 14.87 +/- 0.91 0.001% * 0.0145% (0.16 1.00 0.02 0.02) = 0.000% QB ALA 88 - HD2 LYS+ 74 15.75 +/- 1.03 0.001% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 38 18.37 +/- 0.54 0.000% * 0.0409% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 38 22.03 +/- 0.63 0.000% * 0.0762% (0.84 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 74 13.56 +/- 0.99 0.002% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 38 21.10 +/- 0.39 0.000% * 0.0409% (0.45 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 38 20.34 +/- 0.31 0.000% * 0.0311% (0.34 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 65 16.40 +/- 0.55 0.001% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 38 22.71 +/- 0.53 0.000% * 0.0516% (0.57 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HD2 LYS+ 111 14.60 +/- 0.53 0.001% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HD2 LYS+ 111 24.66 +/- 0.81 0.000% * 0.0673% (0.07 10.00 0.02 0.02) = 0.000% QB ALA 88 - HD2 LYS+ 111 16.51 +/- 0.77 0.001% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 65 19.87 +/- 1.37 0.000% * 0.0121% (0.13 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HD2 LYS+ 111 16.58 +/- 0.68 0.001% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HD2 LYS+ 111 16.12 +/- 1.06 0.001% * 0.0023% (0.03 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 65 20.68 +/- 1.35 0.000% * 0.0094% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 74 18.74 +/- 1.12 0.000% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 65 22.88 +/- 0.59 0.000% * 0.0139% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.03 +/- 1.08 0.000% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HD2 LYS+ 111 31.71 +/- 0.71 0.000% * 0.0687% (0.08 10.00 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 111 19.77 +/- 1.04 0.000% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HD2 LYS+ 111 23.98 +/- 1.53 0.000% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 111 19.75 +/- 0.70 0.000% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HD2 LYS+ 111 27.40 +/- 1.16 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.52 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 = 0.973, support = 5.39, residual support = 212.0: * O T HG3 LYS+ 38 - QD LYS+ 38 2.46 +/- 0.08 70.657% * 91.1914% (1.00 10.00 5.42 213.06) = 97.063% kept O T HG2 LYS+ 74 - HD2 LYS+ 74 2.87 +/- 0.12 28.569% * 6.8213% (0.07 10.00 4.54 178.04) = 2.936% kept T HG3 LYS+ 99 - QD LYS+ 38 7.53 +/- 0.70 0.104% * 0.3423% (0.38 10.00 0.02 0.02) = 0.001% QG2 THR 39 - QD LYS+ 38 7.06 +/- 0.46 0.144% * 0.0818% (0.90 1.00 0.02 22.95) = 0.000% QB ALA 34 - QD LYS+ 38 7.10 +/- 0.19 0.128% * 0.0730% (0.80 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HD2 LYS+ 74 6.60 +/- 1.27 0.270% * 0.0189% (0.21 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 38 10.77 +/- 0.93 0.012% * 0.0281% (0.31 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 65 12.86 +/- 1.48 0.005% * 0.0568% (0.06 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - HD2 LYS+ 74 9.92 +/- 0.97 0.022% * 0.0113% (0.12 1.00 0.02 8.25) = 0.000% QG2 ILE 56 - HD2 LYS+ 111 9.58 +/- 0.57 0.024% * 0.0065% (0.07 1.00 0.02 2.30) = 0.000% HG13 ILE 19 - QD LYS+ 65 11.12 +/- 1.79 0.013% * 0.0094% (0.10 1.00 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 65 11.55 +/- 0.99 0.008% * 0.0149% (0.16 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QD LYS+ 65 11.63 +/- 0.45 0.007% * 0.0158% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 91 - HD2 LYS+ 74 12.08 +/- 0.90 0.006% * 0.0179% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 34 - HD2 LYS+ 74 12.36 +/- 0.65 0.005% * 0.0160% (0.18 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HD2 LYS+ 74 13.27 +/- 0.82 0.003% * 0.0179% (0.20 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HD2 LYS+ 74 11.90 +/- 0.60 0.006% * 0.0090% (0.10 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 38 21.91 +/- 0.98 0.000% * 0.3111% (0.34 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 38 16.62 +/- 0.79 0.001% * 0.0516% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 71 - HD2 LYS+ 74 12.66 +/- 1.39 0.005% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 34 - QD LYS+ 65 13.91 +/- 0.94 0.002% * 0.0133% (0.15 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QD LYS+ 65 21.92 +/- 1.09 0.000% * 0.1666% (0.18 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 65 18.79 +/- 1.29 0.000% * 0.0625% (0.07 10.00 0.02 0.02) = 0.000% QB ALA 91 - HD2 LYS+ 111 13.31 +/- 1.71 0.004% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 74 19.43 +/- 1.03 0.000% * 0.0751% (0.08 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HD2 LYS+ 74 23.35 +/- 0.83 0.000% * 0.2000% (0.22 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - QD LYS+ 38 20.82 +/- 0.55 0.000% * 0.0863% (0.95 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 65 14.16 +/- 1.23 0.002% * 0.0051% (0.06 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QD LYS+ 38 19.91 +/- 0.62 0.000% * 0.0409% (0.45 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HD2 LYS+ 111 19.35 +/- 0.92 0.000% * 0.0234% (0.03 10.00 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 38 24.22 +/- 1.13 0.000% * 0.0818% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 65 19.42 +/- 0.48 0.000% * 0.0149% (0.16 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QD LYS+ 65 18.08 +/- 1.37 0.001% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 111 24.46 +/- 0.93 0.000% * 0.0258% (0.03 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HD2 LYS+ 111 32.17 +/- 0.63 0.000% * 0.0686% (0.08 10.00 0.02 0.02) = 0.000% QB ALA 34 - HD2 LYS+ 111 21.72 +/- 0.71 0.000% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HD2 LYS+ 111 22.11 +/- 0.50 0.000% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HD2 LYS+ 111 25.45 +/- 0.51 0.000% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HD2 LYS+ 111 27.01 +/- 0.66 0.000% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 71 - HD2 LYS+ 111 25.94 +/- 0.72 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 = 36.3: * O T HB THR 39 - HA THR 39 3.04 +/- 0.02 94.026% * 98.6574% (1.00 10.00 3.00 36.32) = 99.994% kept HB3 SER 37 - HA THR 39 4.86 +/- 0.17 5.862% * 0.0952% (0.97 1.00 0.02 3.63) = 0.006% T HB THR 39 - HA ILE 103 12.63 +/- 0.28 0.019% * 0.3259% (0.33 10.00 0.02 0.02) = 0.000% QB SER 13 - HA THR 39 15.61 +/- 2.79 0.010% * 0.0984% (1.00 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA THR 39 11.50 +/- 0.34 0.033% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HB THR 118 - HA ILE 103 11.74 +/- 0.25 0.029% * 0.0211% (0.21 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HA ILE 103 15.29 +/- 0.48 0.006% * 0.0315% (0.32 1.00 0.02 0.02) = 0.000% HB THR 118 - HA THR 39 17.52 +/- 0.46 0.003% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA ILE 103 16.00 +/- 0.72 0.005% * 0.0315% (0.32 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA ILE 103 24.10 +/- 0.93 0.000% * 0.1006% (0.10 10.00 0.02 0.02) = 0.000% HA GLN 30 - HA ILE 103 16.17 +/- 0.72 0.004% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA ILE 103 19.88 +/- 0.85 0.001% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA THR 39 24.59 +/- 0.81 0.000% * 0.0952% (0.97 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA THR 39 30.11 +/- 0.88 0.000% * 0.3045% (0.31 10.00 0.02 0.02) = 0.000% HB3 SER 82 - HA THR 39 24.23 +/- 0.72 0.000% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% QB SER 13 - HA ILE 103 23.77 +/- 2.25 0.001% * 0.0325% (0.33 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 = 36.3: * O T QG2 THR 39 - HA THR 39 2.20 +/- 0.10 97.894% * 97.0314% (0.87 10.00 3.00 36.32) = 99.998% kept QB ALA 34 - HA THR 39 4.57 +/- 0.22 1.270% * 0.0934% (0.84 1.00 0.02 10.06) = 0.001% HG3 LYS+ 99 - HA THR 39 5.86 +/- 0.91 0.444% * 0.0382% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA THR 39 6.82 +/- 0.18 0.116% * 0.1116% (1.00 1.00 0.02 22.95) = 0.000% HG LEU 71 - HA THR 39 6.93 +/- 1.01 0.194% * 0.0311% (0.28 1.00 0.02 0.02) = 0.000% T QG2 THR 39 - HA ILE 103 11.09 +/- 0.40 0.007% * 0.3206% (0.29 10.00 0.02 0.02) = 0.000% QB ALA 34 - HA ILE 103 8.79 +/- 0.39 0.026% * 0.0309% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA ILE 103 8.17 +/- 0.18 0.039% * 0.0126% (0.11 1.00 0.02 0.02) = 0.000% T QB ALA 91 - HA ILE 103 16.81 +/- 1.95 0.001% * 0.3206% (0.29 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA THR 39 13.22 +/- 0.86 0.002% * 0.0589% (0.53 1.00 0.02 0.02) = 0.000% T QG2 THR 23 - HA THR 39 19.57 +/- 0.56 0.000% * 0.5445% (0.49 10.00 0.02 0.02) = 0.000% T QB ALA 91 - HA THR 39 23.28 +/- 1.17 0.000% * 0.9703% (0.87 10.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ILE 103 14.53 +/- 0.74 0.001% * 0.0369% (0.33 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA ILE 103 14.57 +/- 0.69 0.001% * 0.0357% (0.32 1.00 0.02 0.02) = 0.000% T QG2 THR 23 - HA ILE 103 19.41 +/- 0.58 0.000% * 0.1799% (0.16 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA THR 39 18.18 +/- 0.52 0.000% * 0.1080% (0.97 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 103 13.02 +/- 0.68 0.002% * 0.0103% (0.09 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA THR 39 18.69 +/- 1.25 0.000% * 0.0345% (0.31 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA ILE 103 18.68 +/- 0.82 0.000% * 0.0194% (0.17 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ILE 103 17.34 +/- 1.11 0.000% * 0.0114% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 386 (4.27, 3.86, 70.88 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 36.3: * O T HA THR 39 - HB THR 39 3.04 +/- 0.02 99.967% * 98.7925% (1.00 10.00 3.00 36.32) = 100.000% kept T HA ILE 103 - HB THR 39 12.63 +/- 0.28 0.020% * 0.7174% (0.73 10.00 0.02 0.02) = 0.000% HA ASP- 44 - HB THR 39 14.98 +/- 0.29 0.007% * 0.0520% (0.53 1.00 0.02 0.02) = 0.000% HA MET 11 - HB THR 39 19.75 +/- 3.39 0.003% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB THR 39 19.61 +/- 0.50 0.001% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB THR 39 24.11 +/- 0.66 0.000% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HB THR 77 - HB THR 39 23.72 +/- 0.39 0.000% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% HA SER 85 - HB THR 39 24.86 +/- 0.46 0.000% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB THR 39 30.08 +/- 0.59 0.000% * 0.0968% (0.98 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 = 0.861, support = 2.92, residual support = 31.3: * O T QG2 THR 39 - HB THR 39 2.16 +/- 0.01 75.937% * 50.3520% (0.87 10.00 2.93 36.32) = 80.822% kept T QB ALA 34 - HB THR 39 2.83 +/- 0.36 18.710% * 48.4853% (0.84 10.00 2.85 10.06) = 19.176% kept HG LEU 71 - HB THR 39 4.11 +/- 1.00 5.274% * 0.0161% (0.28 1.00 0.02 0.02) = 0.002% T HG3 LYS+ 99 - HB THR 39 7.99 +/- 0.97 0.040% * 0.1980% (0.34 10.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB THR 39 7.97 +/- 0.37 0.032% * 0.0579% (1.00 1.00 0.02 22.95) = 0.000% HG13 ILE 19 - HB THR 39 10.55 +/- 0.84 0.006% * 0.0305% (0.53 1.00 0.02 0.02) = 0.000% T QG2 THR 23 - HB THR 39 17.19 +/- 0.59 0.000% * 0.2825% (0.49 10.00 0.02 0.02) = 0.000% T QB ALA 91 - HB THR 39 22.07 +/- 1.01 0.000% * 0.5035% (0.87 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HB THR 39 17.29 +/- 0.61 0.000% * 0.0560% (0.97 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB THR 39 16.63 +/- 1.14 0.000% * 0.0179% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.97 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 = 36.3: * O T HA THR 39 - QG2 THR 39 2.20 +/- 0.10 97.156% * 96.3159% (0.87 10.00 3.00 36.32) = 99.999% kept HB THR 77 - QB ALA 91 5.00 +/- 1.28 2.427% * 0.0276% (0.25 1.00 0.02 0.02) = 0.001% HA GLU- 79 - QG2 THR 23 6.12 +/- 0.95 0.293% * 0.0536% (0.48 1.00 0.02 0.02) = 0.000% T HA ILE 103 - QG2 THR 39 11.09 +/- 0.40 0.007% * 0.6994% (0.63 10.00 0.02 0.02) = 0.000% T HB THR 77 - QG2 THR 23 11.45 +/- 0.73 0.005% * 0.3278% (0.30 10.00 0.02 0.02) = 0.000% HA1 GLY 51 - QB ALA 91 9.37 +/- 1.37 0.029% * 0.0446% (0.40 1.00 0.02 0.02) = 0.000% HA SER 85 - QB ALA 91 8.42 +/- 0.41 0.034% * 0.0276% (0.25 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QB ALA 91 10.82 +/- 2.03 0.013% * 0.0451% (0.41 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QB ALA 91 10.27 +/- 0.94 0.012% * 0.0239% (0.22 1.00 0.02 0.02) = 0.000% HA MET 11 - QG2 THR 23 19.36 +/- 4.79 0.009% * 0.0263% (0.24 1.00 0.02 0.02) = 0.000% T HA ILE 103 - QB ALA 91 16.81 +/- 1.95 0.001% * 0.3303% (0.30 10.00 0.02 0.02) = 0.000% HA ASP- 44 - QG2 THR 39 12.66 +/- 0.34 0.003% * 0.0507% (0.46 1.00 0.02 0.02) = 0.000% HA ALA 57 - QB ALA 91 12.22 +/- 0.41 0.004% * 0.0348% (0.31 1.00 0.02 0.02) = 0.000% T HA THR 39 - QG2 THR 23 19.57 +/- 0.56 0.000% * 0.5405% (0.49 10.00 0.02 0.02) = 0.000% T HA ILE 103 - QG2 THR 23 19.41 +/- 0.58 0.000% * 0.3925% (0.35 10.00 0.02 0.02) = 0.000% HA SER 85 - QG2 THR 23 13.17 +/- 0.88 0.002% * 0.0328% (0.30 1.00 0.02 0.02) = 0.000% HA MET 11 - QG2 THR 39 16.21 +/- 2.73 0.001% * 0.0469% (0.42 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG2 THR 39 15.86 +/- 0.53 0.001% * 0.0736% (0.66 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QG2 THR 23 13.54 +/- 0.36 0.002% * 0.0284% (0.26 1.00 0.02 0.02) = 0.000% T HA THR 39 - QB ALA 91 23.28 +/- 1.17 0.000% * 0.4548% (0.41 10.00 0.02 0.02) = 0.000% HA ALA 57 - QG2 THR 23 16.41 +/- 0.73 0.001% * 0.0413% (0.37 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QG2 THR 39 20.99 +/- 0.61 0.000% * 0.0955% (0.86 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 THR 23 20.16 +/- 0.67 0.000% * 0.0530% (0.48 1.00 0.02 0.02) = 0.000% HB THR 77 - QG2 THR 39 20.47 +/- 0.40 0.000% * 0.0584% (0.53 1.00 0.02 0.02) = 0.000% HA SER 85 - QG2 THR 39 21.90 +/- 0.39 0.000% * 0.0584% (0.53 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 THR 39 24.91 +/- 0.63 0.000% * 0.0944% (0.85 1.00 0.02 0.02) = 0.000% HA MET 11 - QB ALA 91 30.11 +/- 3.33 0.000% * 0.0221% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.30 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 = 0.865, support = 2.92, residual support = 36.2: * O T HB THR 39 - QG2 THR 39 2.16 +/- 0.01 94.149% * 88.9065% (0.87 10.00 2.93 36.32) = 99.694% kept HB3 SER 37 - QG2 THR 39 3.98 +/- 0.13 2.423% * 5.4870% (0.84 1.00 1.28 3.63) = 0.158% HA ILE 89 - QB ALA 91 4.78 +/- 1.40 3.171% * 3.9160% (0.40 1.00 1.93 7.87) = 0.148% HB3 SER 82 - QG2 THR 23 6.98 +/- 0.93 0.120% * 0.0417% (0.41 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - QB ALA 91 7.93 +/- 1.36 0.084% * 0.0130% (0.13 1.00 0.02 0.02) = 0.000% QB SER 13 - QG2 THR 39 11.14 +/- 2.17 0.011% * 0.0887% (0.87 1.00 0.02 0.02) = 0.000% HA GLN 30 - QG2 THR 39 8.52 +/- 0.42 0.026% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% T HB THR 39 - QG2 THR 23 17.19 +/- 0.59 0.000% * 0.4989% (0.49 10.00 0.02 0.02) = 0.000% HB3 SER 82 - QB ALA 91 12.30 +/- 0.71 0.003% * 0.0351% (0.34 1.00 0.02 0.02) = 0.000% HA GLN 30 - QG2 THR 23 10.69 +/- 0.73 0.008% * 0.0124% (0.12 1.00 0.02 0.02) = 0.000% QB SER 13 - QG2 THR 23 15.87 +/- 2.59 0.001% * 0.0498% (0.49 1.00 0.02 0.02) = 0.000% HB THR 118 - QG2 THR 39 14.31 +/- 0.47 0.001% * 0.0575% (0.56 1.00 0.02 0.02) = 0.000% HA ILE 89 - QG2 THR 23 14.68 +/- 0.78 0.001% * 0.0481% (0.47 1.00 0.02 0.02) = 0.000% T HB THR 39 - QB ALA 91 22.07 +/- 1.01 0.000% * 0.4198% (0.41 10.00 0.02 0.02) = 0.000% HB THR 118 - QB ALA 91 15.20 +/- 1.64 0.001% * 0.0272% (0.26 1.00 0.02 0.02) = 0.000% HB3 SER 37 - QG2 THR 23 17.78 +/- 0.71 0.000% * 0.0481% (0.47 1.00 0.02 0.02) = 0.000% HA ILE 89 - QG2 THR 39 20.12 +/- 0.76 0.000% * 0.0858% (0.84 1.00 0.02 0.02) = 0.000% HB3 SER 82 - QG2 THR 39 19.66 +/- 0.69 0.000% * 0.0743% (0.72 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - QG2 THR 23 19.75 +/- 0.78 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB THR 118 - QG2 THR 23 22.27 +/- 0.44 0.000% * 0.0323% (0.31 1.00 0.02 0.02) = 0.000% QB SER 13 - QB ALA 91 24.17 +/- 1.45 0.000% * 0.0419% (0.41 1.00 0.02 0.02) = 0.000% HB3 SER 37 - QB ALA 91 24.32 +/- 0.83 0.000% * 0.0405% (0.40 1.00 0.02 0.02) = 0.000% HA GLN 30 - QB ALA 91 19.81 +/- 0.58 0.000% * 0.0105% (0.10 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - QG2 THR 39 23.97 +/- 0.79 0.000% * 0.0274% (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 = 5.09, residual support = 99.5: * O T HB2 LEU 40 - HA LEU 40 2.76 +/- 0.25 94.855% * 97.9662% (1.00 10.00 5.09 99.53) = 99.997% kept HB3 GLU- 14 - HA GLU- 15 4.94 +/- 0.73 4.660% * 0.0386% (0.39 1.00 0.02 1.33) = 0.002% T HB2 LEU 40 - HA ASN 35 9.51 +/- 0.46 0.062% * 0.3673% (0.37 10.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HA GLU- 15 9.49 +/- 1.88 0.179% * 0.1222% (0.12 10.00 0.02 0.02) = 0.000% T HB2 LEU 40 - HA GLU- 15 13.48 +/- 1.72 0.012% * 0.7922% (0.81 10.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HA LEU 40 10.21 +/- 1.82 0.063% * 0.1512% (0.15 10.00 0.02 0.02) = 0.000% HB VAL 18 - HA GLU- 15 8.76 +/- 0.23 0.103% * 0.0270% (0.28 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA LEU 40 11.55 +/- 0.35 0.021% * 0.0784% (0.80 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA GLU- 15 12.55 +/- 1.62 0.022% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA LEU 40 14.29 +/- 1.33 0.006% * 0.0334% (0.34 1.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HA ASN 35 15.74 +/- 0.91 0.003% * 0.0567% (0.06 10.00 0.02 0.02) = 0.000% HB3 MET 96 - HA ASN 35 15.02 +/- 0.46 0.004% * 0.0294% (0.30 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HA LEU 40 18.15 +/- 2.27 0.002% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA GLU- 15 19.05 +/- 1.09 0.001% * 0.0634% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HA ASN 35 18.33 +/- 2.77 0.003% * 0.0179% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA ASN 35 18.15 +/- 1.05 0.001% * 0.0125% (0.13 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA GLU- 15 24.54 +/- 1.01 0.000% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA LEU 40 24.19 +/- 3.16 0.000% * 0.0302% (0.31 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA LEU 40 26.39 +/- 0.58 0.000% * 0.0594% (0.61 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA ASN 35 23.40 +/- 3.80 0.000% * 0.0113% (0.12 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA ASN 35 31.32 +/- 0.61 0.000% * 0.0223% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 3.27 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 = 0.915, support = 5.33, residual support = 99.5: * O T HB3 LEU 40 - HA LEU 40 2.68 +/- 0.33 70.177% * 70.6117% (1.00 10.00 5.35 99.53) = 86.408% kept O T HG LEU 40 - HA LEU 40 3.15 +/- 0.36 29.412% * 26.5014% (0.38 10.00 5.25 99.53) = 13.592% kept T HB3 LEU 40 - HA ASN 35 9.47 +/- 0.41 0.041% * 0.2647% (0.37 10.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HA GLU- 15 13.62 +/- 1.92 0.010% * 0.5710% (0.81 10.00 0.02 0.02) = 0.000% HG LEU 67 - HA GLU- 15 10.42 +/- 3.13 0.175% * 0.0278% (0.39 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HA ASN 35 10.08 +/- 0.73 0.027% * 0.0994% (0.14 10.00 0.02 0.02) = 0.000% HG LEU 67 - HA LEU 40 10.67 +/- 1.60 0.039% * 0.0344% (0.49 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HA LEU 40 18.24 +/- 0.79 0.001% * 0.6518% (0.92 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HA GLU- 15 10.52 +/- 0.77 0.027% * 0.0159% (0.22 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA GLU- 15 10.43 +/- 1.20 0.033% * 0.0127% (0.18 1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HA LEU 40 16.49 +/- 0.60 0.001% * 0.2650% (0.38 10.00 0.02 0.02) = 0.000% QB ALA 120 - HA LEU 40 13.44 +/- 0.48 0.005% * 0.0652% (0.92 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA GLU- 15 12.25 +/- 0.95 0.010% * 0.0300% (0.43 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA LEU 40 12.74 +/- 1.82 0.019% * 0.0124% (0.18 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LEU 40 13.71 +/- 0.33 0.004% * 0.0196% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA GLU- 15 14.55 +/- 1.46 0.004% * 0.0214% (0.30 1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HA GLU- 15 20.72 +/- 0.62 0.000% * 0.2143% (0.30 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LEU 40 15.99 +/- 0.55 0.002% * 0.0372% (0.53 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA ASN 35 12.91 +/- 0.25 0.006% * 0.0074% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA GLU- 15 18.70 +/- 0.64 0.001% * 0.0527% (0.75 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HA ASN 35 24.69 +/- 1.06 0.000% * 0.2444% (0.35 10.00 0.02 0.02) = 0.000% HG LEU 67 - HA ASN 35 16.18 +/- 1.20 0.002% * 0.0129% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LEU 40 16.76 +/- 0.97 0.001% * 0.0157% (0.22 1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HA ASN 35 22.69 +/- 0.82 0.000% * 0.0994% (0.14 10.00 0.02 0.02) = 0.000% HG LEU 115 - HA GLU- 15 21.73 +/- 1.09 0.000% * 0.0527% (0.75 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA ASN 35 19.43 +/- 0.77 0.001% * 0.0244% (0.35 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA ASN 35 18.84 +/- 0.54 0.001% * 0.0139% (0.20 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA ASN 35 19.45 +/- 2.00 0.001% * 0.0046% (0.07 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA GLU- 15 23.18 +/- 1.76 0.000% * 0.0100% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA ASN 35 21.72 +/- 0.89 0.000% * 0.0059% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.15 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 = 1.0, support = 5.09, residual support = 99.5: * O T HA LEU 40 - HB2 LEU 40 2.76 +/- 0.25 92.965% * 98.0349% (1.00 10.00 5.09 99.53) = 99.998% kept HA LYS+ 99 - HB2 LEU 40 4.61 +/- 0.43 5.183% * 0.0244% (0.25 1.00 0.02 14.97) = 0.001% T HA ASN 35 - HB2 LEU 40 9.51 +/- 0.46 0.061% * 0.3679% (0.38 10.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 LEU 67 9.49 +/- 1.88 0.173% * 0.0855% (0.09 10.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 LEU 40 13.48 +/- 1.72 0.012% * 0.9274% (0.95 10.00 0.02 0.02) = 0.000% T HA LEU 40 - HB2 LEU 67 10.21 +/- 1.82 0.063% * 0.0904% (0.09 10.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 LEU 40 9.68 +/- 0.94 0.074% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB2 LEU 67 7.31 +/- 1.73 1.025% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 LEU 67 8.45 +/- 2.00 0.342% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 LEU 40 10.56 +/- 0.13 0.032% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB2 LEU 40 13.55 +/- 1.30 0.010% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 LEU 40 17.13 +/- 0.74 0.002% * 0.0946% (0.97 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 LEU 67 12.04 +/- 0.71 0.016% * 0.0087% (0.09 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 LEU 40 19.09 +/- 2.26 0.001% * 0.0927% (0.95 1.00 0.02 0.02) = 0.000% T HA ASN 35 - HB2 LEU 67 15.74 +/- 0.91 0.003% * 0.0339% (0.03 10.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 LEU 40 18.44 +/- 0.84 0.001% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 LEU 67 12.19 +/- 2.00 0.022% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 LEU 67 15.40 +/- 1.86 0.005% * 0.0085% (0.09 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 LEU 40 20.19 +/- 0.55 0.001% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 LEU 67 14.89 +/- 0.89 0.005% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 LEU 67 15.46 +/- 1.17 0.004% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 LEU 67 18.85 +/- 0.84 0.001% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.62 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 = 0.993, support = 4.24, residual support = 99.4: * O T HB3 LEU 40 - HB2 LEU 40 1.75 +/- 0.00 83.088% * 90.0723% (1.00 10.00 4.24 99.53) = 98.880% kept O HG LEU 40 - HB2 LEU 40 2.56 +/- 0.21 9.681% * 7.9932% (0.38 1.00 4.73 99.53) = 1.022% kept O HG LEU 67 - HB2 LEU 67 2.69 +/- 0.21 7.139% * 1.0384% (0.04 1.00 5.14 59.66) = 0.098% T HB3 LEU 40 - HB2 LEU 67 8.13 +/- 2.29 0.032% * 0.0830% (0.09 10.00 0.02 0.02) = 0.000% HG LEU 67 - HB2 LEU 40 8.37 +/- 1.79 0.017% * 0.0438% (0.49 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HB2 LEU 67 8.67 +/- 2.40 0.022% * 0.0312% (0.03 10.00 0.02 0.02) = 0.000% QB ALA 120 - HB2 LEU 40 11.84 +/- 0.51 0.001% * 0.0831% (0.92 1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HB2 LEU 40 15.40 +/- 0.78 0.000% * 0.3381% (0.38 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 40 11.83 +/- 1.83 0.003% * 0.0158% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 67 8.03 +/- 1.04 0.013% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HB2 LEU 67 14.82 +/- 1.61 0.000% * 0.0766% (0.09 10.00 0.02 0.02) = 0.000% QB ALA 120 - HB2 LEU 67 11.12 +/- 1.60 0.002% * 0.0077% (0.09 1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HB2 LEU 67 14.09 +/- 1.44 0.000% * 0.0312% (0.03 10.00 0.02 0.02) = 0.000% HG LEU 115 - HB2 LEU 40 16.89 +/- 0.90 0.000% * 0.0831% (0.92 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 LEU 40 15.57 +/- 0.85 0.000% * 0.0474% (0.53 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 40 14.31 +/- 0.51 0.000% * 0.0250% (0.28 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 40 14.74 +/- 1.11 0.000% * 0.0201% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 LEU 67 12.93 +/- 1.14 0.001% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 67 14.33 +/- 0.78 0.000% * 0.0023% (0.03 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 67 14.61 +/- 2.66 0.000% * 0.0015% (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 398 (4.40, 1.48, 42.31 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 5.35, residual support = 99.5: * O T HA LEU 40 - HB3 LEU 40 2.68 +/- 0.33 88.546% * 97.9684% (1.00 10.00 5.35 99.53) = 99.997% kept HA LYS+ 99 - HB3 LEU 40 4.33 +/- 1.05 7.762% * 0.0244% (0.25 1.00 0.02 14.97) = 0.002% T HA ASN 35 - HB3 LEU 40 9.47 +/- 0.41 0.057% * 0.3677% (0.38 10.00 0.02 0.02) = 0.000% HA ILE 56 - HB3 LEU 115 5.16 +/- 1.03 3.409% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB3 LEU 40 13.62 +/- 1.92 0.014% * 0.9267% (0.95 10.00 0.02 0.02) = 0.000% HA LEU 123 - HB3 LEU 40 9.91 +/- 0.97 0.049% * 0.0515% (0.53 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 LEU 115 8.92 +/- 0.54 0.087% * 0.0111% (0.11 1.00 0.02 0.02) = 0.000% HA SER 37 - HB3 LEU 40 10.78 +/- 0.17 0.026% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB3 LEU 40 13.66 +/- 1.55 0.011% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% T HA LEU 40 - HB3 LEU 115 16.49 +/- 0.60 0.002% * 0.1149% (0.12 10.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 LEU 40 17.10 +/- 1.02 0.002% * 0.0945% (0.97 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 LEU 40 19.27 +/- 2.62 0.001% * 0.0927% (0.95 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 LEU 115 11.44 +/- 0.59 0.018% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB3 LEU 115 20.72 +/- 0.62 0.001% * 0.1087% (0.11 10.00 0.02 0.02) = 0.000% HA ILE 56 - HB3 LEU 40 18.29 +/- 1.07 0.001% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB3 LEU 115 13.34 +/- 0.51 0.007% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 LEU 40 19.90 +/- 0.77 0.001% * 0.0439% (0.45 1.00 0.02 0.02) = 0.000% T HA ASN 35 - HB3 LEU 115 22.69 +/- 0.82 0.000% * 0.0431% (0.04 10.00 0.02 0.02) = 0.000% HA GLN 17 - HB3 LEU 115 16.35 +/- 0.63 0.002% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 LEU 115 16.95 +/- 0.58 0.002% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 LEU 115 26.68 +/- 1.09 0.000% * 0.0109% (0.11 1.00 0.02 0.02) = 0.000% HA SER 37 - HB3 LEU 115 25.26 +/- 0.64 0.000% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.46 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 = 4.24, residual support = 99.5: * O T HB2 LEU 40 - HB3 LEU 40 1.75 +/- 0.00 99.953% * 99.4293% (1.00 10.00 4.24 99.53) = 100.000% kept T HB2 LEU 67 - HB3 LEU 40 8.13 +/- 2.29 0.041% * 0.1534% (0.15 10.00 0.02 0.02) = 0.000% HB3 MET 96 - HB3 LEU 40 12.04 +/- 0.39 0.001% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% T HB2 LEU 40 - HB3 LEU 115 15.40 +/- 0.78 0.000% * 0.1167% (0.12 10.00 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 40 13.03 +/- 1.56 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HB3 LEU 115 10.99 +/- 0.46 0.002% * 0.0093% (0.09 1.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HB3 LEU 115 14.09 +/- 1.44 0.000% * 0.0180% (0.02 10.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HB3 LEU 40 17.55 +/- 2.46 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 115 12.43 +/- 0.83 0.001% * 0.0071% (0.07 1.00 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 115 13.44 +/- 1.05 0.001% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB3 LEU 40 23.72 +/- 3.34 0.000% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 40 25.20 +/- 1.01 0.000% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HB3 LEU 115 24.37 +/- 1.54 0.000% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB3 LEU 115 31.27 +/- 3.47 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 = 71.7: * O T HB VAL 41 - HA VAL 41 2.85 +/- 0.27 99.321% * 99.0830% (0.69 10.00 4.00 71.66) = 100.000% kept QB LYS+ 33 - HA VAL 41 7.24 +/- 0.56 0.431% * 0.0445% (0.31 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA VAL 41 9.26 +/- 0.44 0.097% * 0.1205% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA VAL 41 10.73 +/- 0.32 0.040% * 0.0593% (0.41 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA VAL 41 11.27 +/- 0.27 0.030% * 0.0702% (0.49 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA VAL 41 12.94 +/- 1.45 0.017% * 0.0759% (0.53 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA VAL 41 12.25 +/- 0.43 0.018% * 0.0702% (0.49 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA VAL 41 10.90 +/- 0.49 0.037% * 0.0253% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA VAL 41 16.02 +/- 0.99 0.004% * 0.1430% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA VAL 41 22.00 +/- 1.29 0.001% * 0.1430% (0.99 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA VAL 41 18.85 +/- 0.56 0.001% * 0.0360% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA VAL 41 19.10 +/- 0.43 0.001% * 0.0285% (0.20 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA VAL 41 23.52 +/- 0.98 0.000% * 0.0647% (0.45 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA VAL 41 22.51 +/- 0.65 0.000% * 0.0360% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.12 A, kept. Peak 403 (0.76, 4.88, 60.22 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.99, residual support = 71.7: * O T QG1 VAL 41 - HA VAL 41 2.74 +/- 0.13 90.611% * 98.7361% (1.00 10.00 3.99 71.66) = 99.992% kept QG1 VAL 43 - HA VAL 41 4.53 +/- 0.25 4.516% * 0.0934% (0.95 1.00 0.02 1.95) = 0.005% QD2 LEU 73 - HA VAL 41 4.96 +/- 0.60 3.606% * 0.0443% (0.45 1.00 0.02 0.02) = 0.002% HG LEU 31 - HA VAL 41 6.56 +/- 1.16 1.051% * 0.0599% (0.61 1.00 0.02 0.02) = 0.001% T QG2 VAL 18 - HA VAL 41 10.24 +/- 0.53 0.036% * 0.7546% (0.76 10.00 0.02 0.02) = 0.000% T QD2 LEU 104 - HA VAL 41 8.50 +/- 0.31 0.107% * 0.1954% (0.20 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA VAL 41 9.50 +/- 0.70 0.062% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HA VAL 41 13.80 +/- 0.47 0.006% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HA VAL 41 14.85 +/- 0.38 0.004% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.71 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 = 3.95, residual support = 71.7: * O T QG2 VAL 41 - HA VAL 41 2.27 +/- 0.26 98.614% * 99.7508% (1.00 10.00 3.95 71.66) = 99.999% kept QD2 LEU 98 - HA VAL 41 4.78 +/- 0.41 1.348% * 0.0944% (0.95 1.00 0.02 30.92) = 0.001% QD2 LEU 63 - HA VAL 41 9.10 +/- 0.95 0.033% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HA VAL 41 12.68 +/- 1.10 0.004% * 0.0944% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.09 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 = 71.7: * O T HA VAL 41 - HB VAL 41 2.85 +/- 0.27 99.966% * 99.8595% (0.69 10.00 4.00 71.66) = 100.000% kept HA HIS 122 - HB VAL 41 12.00 +/- 0.73 0.023% * 0.0800% (0.55 1.00 0.02 0.02) = 0.000% HA PHE 45 - HB VAL 41 13.20 +/- 0.33 0.012% * 0.0606% (0.42 1.00 0.02 0.02) = 0.000% Distance limit 3.89 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 = 3.64, residual support = 71.7: * O T QG1 VAL 41 - HB VAL 41 2.14 +/- 0.01 97.251% * 98.7361% (0.69 10.00 3.64 71.66) = 99.997% kept QG1 VAL 43 - HB VAL 41 4.11 +/- 0.31 2.120% * 0.0934% (0.65 1.00 0.02 1.95) = 0.002% HG LEU 31 - HB VAL 41 6.36 +/- 1.18 0.274% * 0.0599% (0.42 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - HB VAL 41 7.28 +/- 0.68 0.072% * 0.1954% (0.14 10.00 0.02 0.02) = 0.000% QD2 LEU 73 - HB VAL 41 6.41 +/- 0.97 0.272% * 0.0443% (0.31 1.00 0.02 0.02) = 0.000% T QG2 VAL 18 - HB VAL 41 11.95 +/- 0.53 0.003% * 0.7546% (0.52 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - HB VAL 41 11.21 +/- 1.09 0.006% * 0.0305% (0.21 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HB VAL 41 14.28 +/- 0.49 0.001% * 0.0639% (0.44 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB VAL 41 15.14 +/- 0.52 0.001% * 0.0220% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.81 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 = 3.69, residual support = 70.3: * O T QG2 VAL 41 - HB VAL 41 2.12 +/- 0.01 71.369% * 92.2236% (0.69 10.00 3.75 71.66) = 96.787% kept QD2 LEU 98 - HB VAL 41 2.71 +/- 0.73 28.622% * 7.6332% (0.65 1.00 1.75 30.92) = 3.213% kept QD2 LEU 63 - HB VAL 41 10.19 +/- 1.00 0.007% * 0.0559% (0.42 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HB VAL 41 12.68 +/- 1.17 0.002% * 0.0872% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.05 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 = 3.95, residual support = 71.7: * O T HA VAL 41 - QG2 VAL 41 2.27 +/- 0.26 99.973% * 99.8595% (1.00 10.00 3.95 71.66) = 100.000% kept HA PHE 45 - QG2 VAL 41 10.37 +/- 0.41 0.017% * 0.0606% (0.61 1.00 0.02 0.02) = 0.000% HA HIS 122 - QG2 VAL 41 11.30 +/- 0.61 0.011% * 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 = 3.75, residual support = 71.7: * O T HB VAL 41 - QG2 VAL 41 2.12 +/- 0.01 99.562% * 99.0830% (0.69 10.00 3.75 71.66) = 100.000% kept HG12 ILE 103 - QG2 VAL 41 6.55 +/- 0.70 0.152% * 0.1205% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QG2 VAL 41 6.09 +/- 0.56 0.216% * 0.0445% (0.31 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG2 VAL 41 8.50 +/- 0.49 0.026% * 0.0702% (0.49 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG2 VAL 41 9.70 +/- 0.50 0.012% * 0.0593% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QG2 VAL 41 8.71 +/- 0.69 0.024% * 0.0253% (0.18 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QG2 VAL 41 12.09 +/- 0.34 0.003% * 0.0702% (0.49 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 VAL 41 12.97 +/- 1.15 0.002% * 0.0759% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 123 - QG2 VAL 41 15.28 +/- 0.77 0.001% * 0.1430% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 VAL 41 18.46 +/- 1.24 0.000% * 0.1430% (0.99 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 VAL 41 14.54 +/- 0.46 0.001% * 0.0285% (0.20 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QG2 VAL 41 15.72 +/- 0.62 0.001% * 0.0360% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 VAL 41 17.51 +/- 0.76 0.000% * 0.0360% (0.25 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 VAL 41 20.02 +/- 0.90 0.000% * 0.0647% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.70 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 = 3.73, residual support = 70.2: * O T QG1 VAL 41 - QG2 VAL 41 2.09 +/- 0.03 72.582% * 90.2526% (1.00 10.00 3.76 71.66) = 97.873% kept QG1 VAL 43 - QG2 VAL 41 2.82 +/- 0.38 16.335% * 8.6776% (0.95 1.00 2.03 1.95) = 2.118% kept HG LEU 31 - QG2 VAL 41 3.73 +/- 0.93 9.180% * 0.0547% (0.61 1.00 0.02 0.02) = 0.008% QD2 LEU 73 - QG2 VAL 41 4.33 +/- 0.77 1.827% * 0.0405% (0.45 1.00 0.02 0.02) = 0.001% T QD2 LEU 104 - QG2 VAL 41 7.39 +/- 0.39 0.039% * 0.1786% (0.20 10.00 0.02 0.02) = 0.000% T QG2 VAL 18 - QG2 VAL 41 9.49 +/- 0.35 0.009% * 0.6897% (0.76 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - QG2 VAL 41 8.23 +/- 0.72 0.024% * 0.0279% (0.31 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QG2 VAL 41 11.31 +/- 0.50 0.003% * 0.0584% (0.65 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QG2 VAL 41 12.92 +/- 0.48 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 = 4.23, residual support = 85.2: * O T HB VAL 42 - HA VAL 42 2.96 +/- 0.09 96.017% * 97.8517% (0.87 10.00 4.23 85.23) = 99.996% kept QB LEU 98 - HA VAL 42 5.35 +/- 0.33 2.996% * 0.0862% (0.76 1.00 0.02 0.73) = 0.003% T HB2 LYS+ 112 - HA PHE 55 7.47 +/- 0.55 0.430% * 0.1824% (0.16 10.00 0.02 2.59) = 0.001% HB3 LEU 73 - HA VAL 42 8.44 +/- 0.45 0.197% * 0.0903% (0.80 1.00 0.02 3.09) = 0.000% HG3 LYS+ 106 - HA VAL 42 8.54 +/- 0.84 0.221% * 0.0639% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA VAL 42 12.09 +/- 0.69 0.023% * 0.1041% (0.92 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA VAL 42 11.40 +/- 0.63 0.032% * 0.0549% (0.49 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA VAL 42 12.63 +/- 0.95 0.018% * 0.0862% (0.76 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - HA VAL 42 18.16 +/- 0.53 0.002% * 0.7749% (0.69 10.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA VAL 42 12.38 +/- 1.11 0.024% * 0.0506% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA VAL 42 14.98 +/- 0.66 0.006% * 0.0979% (0.87 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HA PHE 55 17.79 +/- 0.87 0.002% * 0.2303% (0.20 10.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA VAL 42 14.33 +/- 0.89 0.008% * 0.0348% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA PHE 55 14.43 +/- 1.92 0.010% * 0.0230% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA VAL 42 19.50 +/- 2.14 0.002% * 0.1089% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA PHE 55 15.21 +/- 1.28 0.006% * 0.0129% (0.11 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA PHE 55 19.26 +/- 1.05 0.001% * 0.0213% (0.19 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA PHE 55 19.57 +/- 0.59 0.001% * 0.0150% (0.13 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA PHE 55 21.04 +/- 0.50 0.001% * 0.0203% (0.18 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA PHE 55 20.29 +/- 1.27 0.001% * 0.0119% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA PHE 55 25.48 +/- 2.66 0.000% * 0.0256% (0.23 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA PHE 55 21.03 +/- 1.41 0.001% * 0.0082% (0.07 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA PHE 55 27.30 +/- 1.12 0.000% * 0.0245% (0.22 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA PHE 55 29.14 +/- 0.91 0.000% * 0.0203% (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 415 (0.37, 4.44, 60.39 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 4.0, residual support = 85.2: * O T QG1 VAL 42 - HA VAL 42 2.44 +/- 0.21 99.284% * 98.1799% (0.97 10.00 4.00 85.23) = 100.000% kept T QB ALA 64 - HA VAL 42 8.22 +/- 0.48 0.079% * 0.2013% (0.20 10.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HA PHE 55 6.14 +/- 0.97 0.610% * 0.0164% (0.16 1.00 0.02 2.59) = 0.000% T QB ALA 47 - HA PHE 55 11.50 +/- 0.92 0.012% * 0.2389% (0.23 10.00 0.02 0.02) = 0.000% T QB ALA 47 - HA VAL 42 14.72 +/- 0.16 0.002% * 1.0151% (1.00 10.00 0.02 0.02) = 0.000% T QG1 VAL 42 - HA PHE 55 13.12 +/- 0.65 0.005% * 0.2311% (0.23 10.00 0.02 0.02) = 0.000% T QB ALA 64 - HA PHE 55 12.63 +/- 1.09 0.006% * 0.0474% (0.05 10.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HA VAL 42 16.77 +/- 1.31 0.001% * 0.0699% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.94 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 = 85.2: * O T QG2 VAL 42 - HA VAL 42 2.41 +/- 0.32 99.908% * 99.6660% (0.80 10.00 4.00 85.23) = 100.000% kept QG2 VAL 75 - HA VAL 42 8.27 +/- 0.49 0.086% * 0.0805% (0.65 1.00 0.02 0.02) = 0.000% T QG2 VAL 42 - HA PHE 55 14.51 +/- 0.92 0.004% * 0.2346% (0.19 10.00 0.02 0.02) = 0.000% QG2 VAL 75 - HA PHE 55 15.83 +/- 0.66 0.002% * 0.0189% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.37 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 = 4.23, residual support = 85.2: * O T HA VAL 42 - HB VAL 42 2.96 +/- 0.09 98.817% * 97.9628% (0.87 10.00 4.23 85.23) = 99.998% kept T HA PHE 55 - HB2 LYS+ 112 7.47 +/- 0.55 0.444% * 0.3914% (0.35 10.00 0.02 2.59) = 0.002% HA ALA 110 - HB2 LYS+ 112 6.87 +/- 0.18 0.647% * 0.0192% (0.17 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB VAL 42 10.61 +/- 0.73 0.054% * 0.0594% (0.53 1.00 0.02 0.02) = 0.000% T HA VAL 42 - HB2 LYS+ 112 18.16 +/- 0.53 0.002% * 0.6913% (0.61 10.00 0.02 0.02) = 0.000% T HA PHE 55 - HB VAL 42 17.79 +/- 0.87 0.002% * 0.5546% (0.49 10.00 0.02 0.02) = 0.000% HA SER 37 - HB VAL 42 13.93 +/- 0.38 0.009% * 0.0594% (0.53 1.00 0.02 0.02) = 0.000% HA THR 46 - HB VAL 42 14.30 +/- 0.51 0.008% * 0.0515% (0.46 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 LYS+ 112 14.77 +/- 0.65 0.007% * 0.0364% (0.32 1.00 0.02 0.02) = 0.000% HA ALA 110 - HB VAL 42 14.66 +/- 0.38 0.007% * 0.0272% (0.24 1.00 0.02 0.02) = 0.000% HA GLN 90 - HB VAL 42 19.72 +/- 0.83 0.001% * 0.0368% (0.33 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB2 LYS+ 112 21.15 +/- 0.72 0.001% * 0.0419% (0.37 1.00 0.02 0.02) = 0.000% HA GLN 90 - HB2 LYS+ 112 21.05 +/- 0.76 0.001% * 0.0259% (0.23 1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 LYS+ 112 31.92 +/- 0.59 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 = 4.52, residual support = 102.9: * O T QG1 VAL 42 - HB VAL 42 2.13 +/- 0.01 78.951% * 65.1690% (0.84 10.00 4.23 85.23) = 88.279% kept O T HG2 LYS+ 112 - HB2 LYS+ 112 2.69 +/- 0.20 20.869% * 32.7352% (0.42 10.00 6.74 235.75) = 11.721% kept QB ALA 64 - HB VAL 42 6.05 +/- 0.57 0.177% * 0.0134% (0.17 1.00 0.02 0.02) = 0.000% T QG1 VAL 42 - HB2 LYS+ 112 13.51 +/- 0.42 0.001% * 0.4599% (0.59 10.00 0.02 0.02) = 0.000% T QB ALA 47 - HB2 LYS+ 112 14.32 +/- 0.85 0.001% * 0.4755% (0.61 10.00 0.02 0.02) = 0.000% T QB ALA 47 - HB VAL 42 15.54 +/- 0.37 0.001% * 0.6738% (0.87 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 112 - HB VAL 42 16.80 +/- 1.20 0.000% * 0.4639% (0.60 10.00 0.02 0.02) = 0.000% QB ALA 64 - HB2 LYS+ 112 15.04 +/- 0.46 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 = 4.15, residual support = 85.2: * O T QG2 VAL 42 - HB VAL 42 2.13 +/- 0.01 99.978% * 99.1635% (0.69 10.00 4.15 85.23) = 100.000% kept QG2 VAL 75 - HB VAL 42 8.85 +/- 0.46 0.021% * 0.0801% (0.56 1.00 0.02 0.02) = 0.000% T QG2 VAL 42 - HB2 LYS+ 112 14.54 +/- 0.61 0.001% * 0.6998% (0.49 10.00 0.02 0.02) = 0.000% QG2 VAL 75 - HB2 LYS+ 112 18.13 +/- 0.55 0.000% * 0.0565% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 2.84 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 = 4.23, residual support = 85.2: * O T HB VAL 42 - QG1 VAL 42 2.13 +/- 0.01 99.598% * 96.3200% (0.84 10.00 4.23 85.23) = 100.000% kept QB LEU 98 - QG1 VAL 42 6.54 +/- 0.51 0.137% * 0.0849% (0.74 1.00 0.02 0.73) = 0.000% HB3 LEU 73 - QG1 VAL 42 6.79 +/- 0.77 0.116% * 0.0889% (0.77 1.00 0.02 3.09) = 0.000% HG3 LYS+ 106 - QG1 VAL 42 8.17 +/- 0.90 0.043% * 0.0629% (0.55 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QG1 VAL 42 8.33 +/- 0.99 0.037% * 0.0540% (0.47 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QG1 VAL 42 13.51 +/- 0.42 0.002% * 0.7627% (0.66 10.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QG1 VAL 42 10.18 +/- 0.62 0.009% * 0.0963% (0.84 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QB ALA 47 14.32 +/- 0.85 0.001% * 0.6587% (0.57 10.00 0.02 0.02) = 0.000% HB2 LEU 80 - QB ALA 47 9.15 +/- 1.19 0.022% * 0.0296% (0.26 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QG1 VAL 42 10.96 +/- 0.73 0.006% * 0.1025% (0.89 1.00 0.02 0.02) = 0.000% T HB VAL 42 - QB ALA 47 15.54 +/- 0.37 0.001% * 0.8318% (0.72 10.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QG1 VAL 42 10.21 +/- 0.85 0.010% * 0.0498% (0.43 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB ALA 47 10.21 +/- 0.57 0.009% * 0.0467% (0.41 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QG1 VAL 42 12.61 +/- 1.07 0.003% * 0.0849% (0.74 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QB ALA 47 13.48 +/- 0.45 0.002% * 0.0768% (0.67 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QG1 VAL 42 12.30 +/- 1.01 0.003% * 0.0343% (0.30 1.00 0.02 0.02) = 0.000% QB ALA 12 - QG1 VAL 42 15.66 +/- 1.82 0.001% * 0.1072% (0.93 1.00 0.02 0.02) = 0.000% QB LEU 98 - QB ALA 47 16.06 +/- 0.19 0.001% * 0.0733% (0.64 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QB ALA 47 15.63 +/- 0.56 0.001% * 0.0543% (0.47 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QB ALA 47 18.02 +/- 1.33 0.000% * 0.0832% (0.72 1.00 0.02 0.02) = 0.000% QB ALA 12 - QB ALA 47 21.78 +/- 2.56 0.000% * 0.0925% (0.80 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QB ALA 47 21.10 +/- 0.91 0.000% * 0.0885% (0.77 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QB ALA 47 20.90 +/- 0.91 0.000% * 0.0430% (0.37 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QB ALA 47 22.93 +/- 0.72 0.000% * 0.0733% (0.64 1.00 0.02 0.02) = 0.000% Distance limit 2.88 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 = 85.2: * O T QG2 VAL 42 - QG1 VAL 42 2.07 +/- 0.05 99.904% * 98.9960% (0.77 10.00 4.00 85.23) = 100.000% kept QG2 VAL 75 - QG1 VAL 42 7.11 +/- 0.62 0.071% * 0.0800% (0.62 1.00 0.02 0.02) = 0.000% QG2 VAL 75 - QB ALA 47 8.37 +/- 0.26 0.023% * 0.0691% (0.54 1.00 0.02 0.02) = 0.000% T QG2 VAL 42 - QB ALA 47 13.10 +/- 0.71 0.002% * 0.8549% (0.67 10.00 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 = 85.2: * O T HA VAL 42 - QG2 VAL 42 2.41 +/- 0.32 99.898% * 99.2010% (0.80 10.00 4.00 85.23) = 100.000% kept HA GLN 17 - QG2 VAL 42 9.66 +/- 0.91 0.060% * 0.0602% (0.49 1.00 0.02 0.02) = 0.000% T HA PHE 55 - QG2 VAL 42 14.51 +/- 0.92 0.004% * 0.5616% (0.45 10.00 0.02 0.02) = 0.000% HA THR 46 - QG2 VAL 42 12.09 +/- 0.87 0.015% * 0.0522% (0.42 1.00 0.02 0.02) = 0.000% HA SER 37 - QG2 VAL 42 12.19 +/- 0.54 0.007% * 0.0602% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 110 - QG2 VAL 42 11.59 +/- 0.58 0.014% * 0.0276% (0.22 1.00 0.02 0.02) = 0.000% HA GLN 90 - QG2 VAL 42 16.57 +/- 1.06 0.002% * 0.0372% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 3.17 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 = 4.15, residual support = 85.2: * O T HB VAL 42 - QG2 VAL 42 2.13 +/- 0.01 99.453% * 98.4381% (0.69 10.00 4.15 85.23) = 100.000% kept QB LEU 98 - QG2 VAL 42 5.67 +/- 0.73 0.366% * 0.0867% (0.61 1.00 0.02 0.73) = 0.000% HB3 LEU 73 - QG2 VAL 42 7.66 +/- 1.02 0.080% * 0.0909% (0.64 1.00 0.02 3.09) = 0.000% HG3 LYS+ 106 - QG2 VAL 42 8.16 +/- 0.81 0.039% * 0.0642% (0.45 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QG2 VAL 42 9.82 +/- 1.37 0.018% * 0.0552% (0.39 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QG2 VAL 42 9.58 +/- 1.44 0.019% * 0.0509% (0.36 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QG2 VAL 42 10.19 +/- 0.74 0.009% * 0.1048% (0.74 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QG2 VAL 42 14.54 +/- 0.61 0.001% * 0.7795% (0.55 10.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QG2 VAL 42 10.78 +/- 0.82 0.007% * 0.0984% (0.69 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QG2 VAL 42 11.41 +/- 1.22 0.005% * 0.0867% (0.61 1.00 0.02 0.02) = 0.000% QB ALA 12 - QG2 VAL 42 15.60 +/- 1.57 0.001% * 0.1095% (0.77 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QG2 VAL 42 13.49 +/- 1.01 0.002% * 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 = 85.2: * O T QG1 VAL 42 - QG2 VAL 42 2.07 +/- 0.05 99.563% * 98.8869% (0.77 10.00 4.00 85.23) = 100.000% kept QB ALA 64 - QG2 VAL 42 5.60 +/- 0.79 0.433% * 0.0203% (0.16 1.00 0.02 0.02) = 0.000% T QB ALA 47 - QG2 VAL 42 13.10 +/- 0.71 0.002% * 1.0224% (0.80 10.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - QG2 VAL 42 13.29 +/- 1.11 0.002% * 0.0704% (0.55 1.00 0.02 0.02) = 0.000% Distance limit 2.72 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 = 60.6: * O T HB VAL 43 - HA VAL 43 2.96 +/- 0.05 99.969% * 99.7401% (0.97 10.00 3.30 60.61) = 100.000% kept HB2 LYS+ 99 - HA VAL 43 12.78 +/- 0.78 0.017% * 0.1031% (1.00 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HA VAL 43 15.40 +/- 0.53 0.005% * 0.1024% (0.99 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA VAL 43 14.04 +/- 0.74 0.009% * 0.0544% (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 431 (0.76, 4.67, 60.29 ppm): 9 chemical-shift based assignments, quality = 0.883, support = 4.32, residual support = 58.6: * O T QG1 VAL 43 - HA VAL 43 2.64 +/- 0.24 52.154% * 95.4174% (0.90 10.00 4.43 60.61) = 96.151% kept QD2 LEU 73 - HA VAL 43 3.42 +/- 1.71 47.446% * 4.1982% (0.53 1.00 1.50 8.24) = 3.849% kept QG1 VAL 41 - HA VAL 43 7.50 +/- 0.25 0.090% * 0.1055% (0.99 1.00 0.02 1.95) = 0.000% HG LEU 31 - HA VAL 43 7.15 +/- 0.88 0.125% * 0.0731% (0.69 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HA VAL 43 7.69 +/- 0.65 0.079% * 0.0731% (0.69 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HA VAL 43 8.45 +/- 0.48 0.055% * 0.0602% (0.57 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA VAL 43 8.90 +/- 0.62 0.036% * 0.0265% (0.25 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HA VAL 43 11.27 +/- 0.34 0.008% * 0.0296% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HA VAL 43 11.72 +/- 0.39 0.007% * 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 = 60.6: * O T QG2 VAL 43 - HA VAL 43 2.18 +/- 0.19 97.918% * 98.9143% (0.69 10.00 3.00 60.61) = 99.979% kept T QD2 LEU 31 - HA VAL 43 5.05 +/- 0.92 1.977% * 1.0457% (0.73 10.00 0.02 0.02) = 0.021% QG2 VAL 83 - HA VAL 43 7.05 +/- 0.35 0.105% * 0.0400% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 5.23 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 = 60.6: * O T HA VAL 43 - HB VAL 43 2.96 +/- 0.05 99.919% * 99.8083% (0.97 10.00 3.30 60.61) = 100.000% kept HA HIS 22 - HB VAL 43 11.78 +/- 0.90 0.028% * 0.0799% (0.77 1.00 0.02 0.02) = 0.000% HA LEU 71 - HB VAL 43 10.57 +/- 0.31 0.049% * 0.0222% (0.21 1.00 0.02 0.02) = 0.000% HA ASN 69 - HB VAL 43 16.21 +/- 0.37 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 = 3.79, residual support = 60.6: * O T QG1 VAL 43 - HB VAL 43 2.13 +/- 0.02 98.255% * 97.7514% (0.87 10.00 3.79 60.61) = 99.998% kept QD2 LEU 73 - HB VAL 43 5.56 +/- 1.80 1.573% * 0.0573% (0.51 1.00 0.02 8.24) = 0.001% T QG1 VAL 41 - HB VAL 43 7.51 +/- 0.48 0.056% * 1.0803% (0.96 10.00 0.02 1.95) = 0.001% T QG2 VAL 18 - HB VAL 43 9.94 +/- 0.67 0.010% * 0.7487% (0.66 10.00 0.02 0.02) = 0.000% HG LEU 31 - HB VAL 43 7.31 +/- 0.73 0.072% * 0.0749% (0.66 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HB VAL 43 9.07 +/- 0.69 0.018% * 0.0617% (0.55 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - HB VAL 43 10.99 +/- 0.56 0.005% * 0.1682% (0.15 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - HB VAL 43 10.95 +/- 0.78 0.006% * 0.0272% (0.24 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB VAL 43 11.47 +/- 0.31 0.004% * 0.0303% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 2.78 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 = 60.6: * O T QG2 VAL 43 - HB VAL 43 2.13 +/- 0.01 99.217% * 98.9143% (0.66 10.00 2.89 60.61) = 99.994% kept T QD2 LEU 31 - HB VAL 43 5.45 +/- 0.69 0.514% * 1.0457% (0.70 10.00 0.02 0.02) = 0.005% QG2 VAL 83 - HB VAL 43 5.88 +/- 0.60 0.268% * 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 = 4.43, residual support = 60.6: * O T HA VAL 43 - QG1 VAL 43 2.64 +/- 0.24 99.741% * 99.8083% (0.90 10.00 4.43 60.61) = 100.000% kept HA LEU 71 - QG1 VAL 43 7.53 +/- 0.38 0.216% * 0.0222% (0.20 1.00 0.02 0.02) = 0.000% HA HIS 22 - QG1 VAL 43 10.31 +/- 0.79 0.031% * 0.0799% (0.72 1.00 0.02 0.02) = 0.000% HA ASN 69 - QG1 VAL 43 12.25 +/- 0.34 0.012% * 0.0895% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.25 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 = 3.79, residual support = 60.6: * O T HB VAL 43 - QG1 VAL 43 2.13 +/- 0.02 99.980% * 99.7401% (0.87 10.00 3.79 60.61) = 100.000% kept HB2 LYS+ 99 - QG1 VAL 43 9.22 +/- 0.61 0.016% * 0.1031% (0.89 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QG1 VAL 43 13.27 +/- 0.58 0.002% * 0.1024% (0.89 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG1 VAL 43 13.76 +/- 0.70 0.001% * 0.0544% (0.47 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 = 0.615, support = 3.91, residual support = 60.5: * O T QG2 VAL 43 - QG1 VAL 43 2.06 +/- 0.04 83.750% * 98.9143% (0.62 10.00 3.91 60.61) = 99.799% kept T QD2 LEU 31 - QG1 VAL 43 3.13 +/- 0.73 15.972% * 1.0457% (0.65 10.00 0.02 0.02) = 0.201% QG2 VAL 83 - QG1 VAL 43 5.53 +/- 0.57 0.278% * 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 = 60.6: * O T HB VAL 43 - QG2 VAL 43 2.13 +/- 0.01 99.463% * 99.3815% (0.66 10.00 2.89 60.61) = 99.998% kept T HB VAL 43 - QD2 LEU 31 5.45 +/- 0.69 0.516% * 0.2851% (0.19 10.00 0.02 0.02) = 0.001% QD LYS+ 81 - QG2 VAL 43 11.37 +/- 0.56 0.004% * 0.1021% (0.68 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QG2 VAL 43 11.62 +/- 0.64 0.004% * 0.1028% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QD2 LEU 31 10.54 +/- 1.10 0.009% * 0.0295% (0.20 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG2 VAL 43 13.30 +/- 0.81 0.002% * 0.0542% (0.36 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD2 LEU 31 13.81 +/- 0.64 0.001% * 0.0293% (0.20 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD2 LEU 31 13.47 +/- 0.94 0.002% * 0.0155% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.79 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 = 86.7: * O T QG1 VAL 43 - QG2 VAL 43 2.06 +/- 0.04 39.384% * 79.5188% (0.62 10.00 3.91 60.61) = 83.723% kept O T HG LEU 31 - QD2 LEU 31 2.12 +/- 0.01 33.098% * 17.4750% (0.14 10.00 5.89 232.50) = 15.462% kept QD2 LEU 73 - QG2 VAL 43 3.74 +/- 1.72 16.171% * 1.7494% (0.36 1.00 0.75 8.24) = 0.756% T QG1 VAL 43 - QD2 LEU 31 3.13 +/- 0.73 8.177% * 0.2282% (0.18 10.00 0.02 0.02) = 0.050% QD2 LEU 73 - QD2 LEU 31 3.89 +/- 0.96 1.813% * 0.0858% (0.10 1.00 0.13 3.29) = 0.004% T HG LEU 31 - QG2 VAL 43 5.02 +/- 0.76 0.244% * 0.6091% (0.47 10.00 0.02 0.02) = 0.004% QG1 VAL 41 - QD2 LEU 31 4.52 +/- 0.94 0.961% * 0.0252% (0.20 1.00 0.02 0.02) = 0.001% QG1 VAL 41 - QG2 VAL 43 6.60 +/- 0.31 0.036% * 0.0879% (0.68 1.00 0.02 1.95) = 0.000% QG2 THR 46 - QG2 VAL 43 6.94 +/- 0.45 0.031% * 0.0502% (0.39 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - QG2 VAL 43 7.79 +/- 0.67 0.015% * 0.0609% (0.47 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QG2 VAL 43 7.86 +/- 0.84 0.016% * 0.0221% (0.17 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD2 LEU 31 6.67 +/- 0.45 0.038% * 0.0063% (0.05 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - QD2 LEU 31 9.21 +/- 0.83 0.005% * 0.0175% (0.14 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QG2 VAL 43 10.34 +/- 0.48 0.003% * 0.0247% (0.19 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QD2 LEU 31 10.17 +/- 0.50 0.003% * 0.0144% (0.11 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - QG2 VAL 43 10.37 +/- 0.42 0.002% * 0.0137% (0.11 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - QD2 LEU 31 9.98 +/- 0.85 0.003% * 0.0039% (0.03 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QD2 LEU 31 13.55 +/- 0.69 0.000% * 0.0071% (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 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 = 35.0: * O T HB2 ASP- 44 - HA ASP- 44 2.85 +/- 0.20 99.725% * 97.1917% (1.00 10.00 2.68 35.01) = 100.000% kept HB3 PHE 72 - HA ASP- 44 8.56 +/- 0.93 0.174% * 0.0953% (0.98 1.00 0.02 0.02) = 0.000% T QG GLU- 15 - HA ASP- 44 15.88 +/- 1.34 0.004% * 0.9527% (0.98 10.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASP- 44 10.67 +/- 0.95 0.048% * 0.0629% (0.65 1.00 0.02 0.02) = 0.000% T QG GLU- 14 - HA ASP- 44 17.32 +/- 1.64 0.002% * 0.9698% (1.00 10.00 0.02 0.02) = 0.000% QG GLN 90 - HA ASP- 44 12.57 +/- 1.13 0.017% * 0.0919% (0.95 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA ASP- 44 11.86 +/- 0.93 0.026% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% T QB MET 11 - HA ASP- 44 23.82 +/- 2.57 0.000% * 0.5895% (0.61 10.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASP- 44 16.30 +/- 0.59 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 = 35.0: * O T HB3 ASP- 44 - HA ASP- 44 2.69 +/- 0.30 99.095% * 98.4998% (1.00 10.00 3.31 35.01) = 99.999% kept T QB ALA 84 - HA ASP- 44 9.54 +/- 0.23 0.058% * 0.7887% (0.80 10.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ASP- 44 6.77 +/- 0.58 0.550% * 0.0753% (0.76 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ASP- 44 8.56 +/- 0.37 0.109% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA ASP- 44 9.14 +/- 0.68 0.082% * 0.0883% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA ASP- 44 10.69 +/- 1.21 0.036% * 0.0909% (0.92 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ASP- 44 10.36 +/- 0.85 0.046% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA ASP- 44 13.21 +/- 0.80 0.008% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ASP- 44 13.61 +/- 0.49 0.007% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA ASP- 44 17.50 +/- 0.75 0.002% * 0.0951% (0.97 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ASP- 44 16.34 +/- 0.54 0.002% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ASP- 44 14.89 +/- 0.44 0.004% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ASP- 44 20.53 +/- 0.24 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.48 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 = 35.0: * O T HA ASP- 44 - HB2 ASP- 44 2.85 +/- 0.20 99.288% * 98.1053% (1.00 10.00 2.68 35.01) = 100.000% kept HA ALA 57 - HB2 ASP- 44 6.78 +/- 0.51 0.658% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% HB THR 77 - HB2 ASP- 44 11.82 +/- 0.51 0.023% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% T HA GLU- 14 - HB2 ASP- 44 17.21 +/- 1.35 0.002% * 0.3682% (0.38 10.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 ASP- 44 13.64 +/- 0.32 0.009% * 0.0928% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB2 ASP- 44 14.47 +/- 0.49 0.007% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% T HA MET 11 - HB2 ASP- 44 24.39 +/- 2.96 0.000% * 0.9789% (1.00 10.00 0.02 0.02) = 0.000% HA SER 85 - HB2 ASP- 44 16.65 +/- 0.29 0.003% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 ASP- 44 15.79 +/- 0.53 0.004% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 ASP- 44 16.02 +/- 0.71 0.003% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 ASP- 44 16.77 +/- 0.33 0.003% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 ASP- 44 22.08 +/- 2.12 0.001% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.77 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 = 2.3, residual support = 35.0: * O T HB3 ASP- 44 - HB2 ASP- 44 1.75 +/- 0.00 99.952% * 99.2040% (1.00 10.00 2.30 35.01) = 100.000% kept HB2 LEU 63 - HB2 ASP- 44 7.12 +/- 0.44 0.024% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HB2 ASP- 44 7.81 +/- 0.74 0.015% * 0.0758% (0.76 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB2 ASP- 44 10.39 +/- 0.83 0.003% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 ASP- 44 11.21 +/- 1.12 0.002% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB2 ASP- 44 10.86 +/- 0.35 0.002% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 ASP- 44 13.35 +/- 0.73 0.001% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HB2 ASP- 44 12.57 +/- 0.96 0.001% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB2 ASP- 44 15.40 +/- 0.60 0.000% * 0.0720% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB2 ASP- 44 16.99 +/- 0.71 0.000% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB2 ASP- 44 16.70 +/- 0.73 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB2 ASP- 44 15.41 +/- 0.57 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB2 ASP- 44 20.41 +/- 0.50 0.000% * 0.0338% (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 451 (4.29, 1.34, 38.87 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 35.0: * O T HA ASP- 44 - HB3 ASP- 44 2.69 +/- 0.30 99.186% * 99.3093% (1.00 10.00 3.31 35.01) = 100.000% kept HA ALA 57 - HB3 ASP- 44 6.25 +/- 0.56 0.761% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB THR 77 - HB3 ASP- 44 11.09 +/- 0.52 0.027% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 ASP- 44 14.08 +/- 0.54 0.005% * 0.0939% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB3 ASP- 44 14.15 +/- 0.95 0.007% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HA SER 85 - HB3 ASP- 44 16.25 +/- 0.40 0.003% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 ASP- 44 14.98 +/- 0.62 0.004% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HA THR 39 - HB3 ASP- 44 16.84 +/- 0.44 0.002% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB3 ASP- 44 16.66 +/- 0.31 0.002% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB3 ASP- 44 18.15 +/- 1.72 0.002% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA MET 11 - HB3 ASP- 44 25.35 +/- 3.44 0.000% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB3 ASP- 44 23.02 +/- 2.46 0.001% * 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 = 2.3, residual support = 35.0: * O T HB2 ASP- 44 - HB3 ASP- 44 1.75 +/- 0.00 99.969% * 99.4398% (1.00 10.00 2.30 35.01) = 100.000% kept HB3 PHE 72 - HB3 ASP- 44 7.46 +/- 1.01 0.026% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 ASP- 44 10.66 +/- 1.39 0.003% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB3 ASP- 44 13.59 +/- 1.10 0.001% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB3 ASP- 44 14.89 +/- 1.38 0.000% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB3 ASP- 44 15.95 +/- 1.86 0.000% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB3 ASP- 44 12.65 +/- 0.99 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 ASP- 44 16.27 +/- 0.94 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% QB MET 11 - HB3 ASP- 44 22.72 +/- 2.72 0.000% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.67 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 = 77.2: * O T HB2 PHE 45 - HA PHE 45 3.08 +/- 0.01 99.501% * 99.8680% (1.00 10.00 3.31 77.18) = 100.000% kept HB2 CYS 21 - HA PHE 45 7.70 +/- 0.80 0.493% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - HA PHE 45 15.46 +/- 0.42 0.006% * 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 = 77.2: * O T HB3 PHE 45 - HA PHE 45 2.58 +/- 0.04 99.959% * 99.6736% (1.00 10.00 4.00 77.18) = 100.000% kept HB VAL 107 - HA PHE 45 10.78 +/- 0.41 0.019% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA PHE 45 11.61 +/- 0.37 0.012% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA PHE 45 13.67 +/- 0.76 0.005% * 0.0997% (1.00 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HA PHE 45 17.30 +/- 0.74 0.001% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA PHE 45 15.19 +/- 0.49 0.002% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QG GLN 32 - HA PHE 45 17.00 +/- 1.22 0.001% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.23 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 = 77.2: * O T HA PHE 45 - HB2 PHE 45 3.08 +/- 0.01 99.985% * 99.9145% (1.00 10.00 3.31 77.18) = 100.000% kept HA VAL 41 - HB2 PHE 45 13.76 +/- 0.32 0.013% * 0.0606% (0.61 1.00 0.02 0.02) = 0.000% HA HIS 122 - HB2 PHE 45 18.56 +/- 0.77 0.002% * 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 = 77.2: * O T HB3 PHE 45 - HB2 PHE 45 1.75 +/- 0.00 99.992% * 99.6736% (1.00 10.00 3.31 77.18) = 100.000% kept HB VAL 107 - HB2 PHE 45 9.10 +/- 0.60 0.006% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HB2 PHE 45 11.11 +/- 0.30 0.002% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HB2 PHE 45 13.04 +/- 0.80 0.001% * 0.0997% (1.00 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HB2 PHE 45 19.29 +/- 0.62 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 PHE 45 15.70 +/- 0.50 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QG GLN 32 - HB2 PHE 45 18.22 +/- 1.14 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.68 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 = 77.2: * O T HA PHE 45 - HB3 PHE 45 2.58 +/- 0.04 99.996% * 99.9145% (1.00 10.00 4.00 77.18) = 100.000% kept HA VAL 41 - HB3 PHE 45 14.52 +/- 0.20 0.003% * 0.0606% (0.61 1.00 0.02 0.02) = 0.000% HA HIS 122 - HB3 PHE 45 20.05 +/- 0.72 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.54 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 = 77.2: * O T HB2 PHE 45 - HB3 PHE 45 1.75 +/- 0.00 99.996% * 99.8680% (1.00 10.00 3.31 77.18) = 100.000% kept HB2 CYS 21 - HB3 PHE 45 9.71 +/- 0.85 0.004% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - HB3 PHE 45 14.62 +/- 0.61 0.000% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 2.64 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 2.53 +/- 0.11 99.992% * 98.0423% (1.00 10.00 3.00 34.52) = 100.000% kept HA LYS+ 112 - HA THR 46 13.47 +/- 0.62 0.005% * 0.0634% (0.65 1.00 0.02 0.02) = 0.000% T HB THR 46 - HA SER 13 23.26 +/- 2.28 0.000% * 0.5934% (0.61 10.00 0.02 0.02) = 0.000% HB2 HIS 122 - HA SER 37 16.12 +/- 0.76 0.002% * 0.0871% (0.89 1.00 0.02 0.02) = 0.000% T HB THR 46 - HA SER 37 25.69 +/- 0.52 0.000% * 0.9714% (0.99 10.00 0.02 0.02) = 0.000% HB2 HIS 122 - HA THR 46 19.43 +/- 0.77 0.001% * 0.0879% (0.90 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HA SER 13 21.92 +/- 1.84 0.000% * 0.0532% (0.54 1.00 0.02 0.02) = 0.000% HA LYS+ 112 - HA SER 37 29.03 +/- 0.56 0.000% * 0.0628% (0.64 1.00 0.02 0.02) = 0.000% HA LYS+ 112 - HA SER 13 29.54 +/- 1.17 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 93.878% * 97.3989% (1.00 10.00 3.00 34.52) = 99.997% kept QD1 ILE 19 - HA SER 13 8.29 +/- 2.48 5.443% * 0.0492% (0.51 1.00 0.02 0.02) = 0.003% QG1 VAL 41 - HA SER 37 8.31 +/- 0.19 0.318% * 0.0624% (0.64 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HA THR 46 10.27 +/- 0.97 0.101% * 0.0955% (0.98 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA THR 46 10.50 +/- 0.20 0.078% * 0.0814% (0.84 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA SER 37 12.32 +/- 0.61 0.032% * 0.0806% (0.83 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HA SER 13 12.15 +/- 1.02 0.034% * 0.0578% (0.59 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA SER 37 13.05 +/- 0.31 0.021% * 0.0806% (0.83 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HA SER 37 13.07 +/- 0.42 0.021% * 0.0663% (0.68 1.00 0.02 0.02) = 0.000% T QG2 THR 46 - HA SER 13 18.90 +/- 1.77 0.002% * 0.5895% (0.61 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA THR 46 14.31 +/- 0.59 0.012% * 0.0814% (0.84 1.00 0.02 0.02) = 0.000% T QG2 THR 46 - HA SER 37 21.62 +/- 0.47 0.001% * 0.9651% (0.99 10.00 0.02 0.02) = 0.000% QG2 VAL 18 - HA SER 37 16.18 +/- 0.72 0.006% * 0.0946% (0.97 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HA THR 46 15.97 +/- 0.27 0.006% * 0.0630% (0.65 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA SER 37 13.23 +/- 0.82 0.022% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HA SER 13 16.89 +/- 2.08 0.006% * 0.0381% (0.39 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA SER 13 17.28 +/- 1.78 0.004% * 0.0492% (0.51 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HA THR 46 18.44 +/- 0.27 0.003% * 0.0669% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA THR 46 16.19 +/- 0.85 0.006% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HA SER 13 22.58 +/- 2.06 0.001% * 0.0405% (0.42 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA SER 13 19.06 +/- 3.05 0.003% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 5.47 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 2.53 +/- 0.11 99.970% * 98.0777% (1.00 10.00 3.00 34.52) = 100.000% kept HA PRO 58 - HB THR 46 10.65 +/- 0.62 0.019% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB THR 46 12.79 +/- 0.22 0.006% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB THR 46 14.98 +/- 1.03 0.003% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% T HA SER 13 - HB THR 46 23.26 +/- 2.28 0.000% * 0.6345% (0.65 10.00 0.02 0.02) = 0.000% T HA SER 37 - HB THR 46 25.69 +/- 0.52 0.000% * 0.9721% (0.99 10.00 0.02 0.02) = 0.000% HA GLU- 15 - HB THR 46 18.43 +/- 1.04 0.001% * 0.0634% (0.65 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB THR 46 19.34 +/- 0.26 0.001% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.01 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 99.945% * 99.5878% (1.00 10.00 3.00 34.52) = 100.000% kept QG2 VAL 18 - HB THR 46 8.36 +/- 0.98 0.040% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HB THR 46 10.09 +/- 0.36 0.010% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HB THR 46 12.71 +/- 0.82 0.003% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HB THR 46 15.37 +/- 0.35 0.001% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HB THR 46 18.24 +/- 0.40 0.000% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 31 - HB THR 46 15.50 +/- 1.14 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 99.776% * 98.0777% (1.00 10.00 3.00 34.52) = 100.000% kept HA PRO 58 - QG2 THR 46 9.96 +/- 0.70 0.128% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HA GLN 17 - QG2 THR 46 12.65 +/- 0.62 0.028% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 42 - QG2 THR 46 11.57 +/- 0.54 0.049% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% T HA SER 13 - QG2 THR 46 18.90 +/- 1.77 0.003% * 0.6345% (0.65 10.00 0.02 0.02) = 0.000% T HA SER 37 - QG2 THR 46 21.62 +/- 0.47 0.001% * 0.9721% (0.99 10.00 0.02 0.02) = 0.000% HA GLU- 15 - QG2 THR 46 15.20 +/- 0.54 0.009% * 0.0634% (0.65 1.00 0.02 0.02) = 0.000% HA LEU 40 - QG2 THR 46 16.91 +/- 0.50 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 13.04 +/- 0.85 0.002% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - QG2 THR 46 16.61 +/- 0.92 0.001% * 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 = 10.8: * O T QB ALA 47 - HA ALA 47 2.13 +/- 0.01 99.997% * 99.0048% (0.95 10.00 2.00 10.77) = 100.000% kept T QG1 VAL 42 - HA ALA 47 13.54 +/- 0.56 0.002% * 0.9079% (0.87 10.00 0.02 0.02) = 0.000% QB ALA 64 - HA ALA 47 15.03 +/- 0.47 0.001% * 0.0323% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HA ALA 47 17.33 +/- 1.47 0.000% * 0.0551% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 2.90 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 = 0.942, support = 1.99, residual support = 10.7: * O T HA ALA 47 - QB ALA 47 2.13 +/- 0.01 92.096% * 93.5107% (0.95 10.00 2.00 10.77) = 99.561% kept HA CYS 50 - QB ALA 47 3.80 +/- 0.73 6.981% * 5.4398% (0.42 1.00 2.60 7.20) = 0.439% HA TRP 49 - QB ALA 47 4.67 +/- 0.16 0.870% * 0.0260% (0.26 1.00 0.02 14.99) = 0.000% T HA ALA 47 - QG1 VAL 42 13.54 +/- 0.56 0.001% * 0.7162% (0.72 10.00 0.02 0.02) = 0.000% HA VAL 108 - QB ALA 47 9.66 +/- 0.38 0.011% * 0.0917% (0.93 1.00 0.02 0.02) = 0.000% HA VAL 108 - QG1 VAL 42 9.32 +/- 0.33 0.014% * 0.0702% (0.71 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QB ALA 47 9.13 +/- 0.58 0.016% * 0.0384% (0.39 1.00 0.02 0.02) = 0.000% HA CYS 21 - QG1 VAL 42 10.75 +/- 0.69 0.006% * 0.0111% (0.11 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QG1 VAL 42 12.69 +/- 0.24 0.002% * 0.0294% (0.30 1.00 0.02 0.02) = 0.000% HA CYS 50 - QG1 VAL 42 14.67 +/- 1.17 0.001% * 0.0321% (0.32 1.00 0.02 0.02) = 0.000% HA CYS 21 - QB ALA 47 12.94 +/- 0.31 0.002% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HA TRP 49 - QG1 VAL 42 17.44 +/- 0.49 0.000% * 0.0199% (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 = 1.89, residual support = 9.73: * O T QB SER 48 - HA SER 48 2.30 +/- 0.07 98.842% * 95.8018% (1.00 10.00 1.89 9.73) = 99.997% kept T QB SER 85 - HB2 SER 82 4.96 +/- 0.33 1.056% * 0.2702% (0.27 10.00 0.02 2.00) = 0.003% HA2 GLY 51 - HA SER 48 8.46 +/- 0.57 0.046% * 0.0909% (0.90 1.00 0.02 0.02) = 0.000% T QB SER 85 - HA SER 48 15.16 +/- 0.74 0.001% * 0.6146% (0.61 10.00 0.02 0.02) = 0.000% T QB SER 48 - HB2 SER 82 14.68 +/- 0.88 0.002% * 0.4456% (0.44 10.00 0.02 0.02) = 0.000% HB THR 94 - HA SER 48 13.28 +/- 0.31 0.003% * 0.0993% (0.98 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA VAL 70 10.88 +/- 1.80 0.017% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% T QB SER 117 - HA VAL 70 16.04 +/- 0.70 0.001% * 0.1494% (0.15 10.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA VAL 70 10.93 +/- 0.78 0.010% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% T QB SER 117 - HA SER 48 22.41 +/- 0.70 0.000% * 0.6556% (0.65 10.00 0.02 0.02) = 0.000% HA ALA 120 - HA VAL 70 12.94 +/- 0.86 0.004% * 0.0213% (0.21 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA VAL 70 13.17 +/- 1.03 0.003% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB THR 94 - HB2 SER 82 14.78 +/- 0.65 0.002% * 0.0437% (0.43 1.00 0.02 0.02) = 0.000% T HA2 GLY 16 - HA SER 48 24.69 +/- 0.89 0.000% * 0.6146% (0.61 10.00 0.02 0.02) = 0.000% HA PHE 60 - HA VAL 70 10.55 +/- 0.41 0.011% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% T QB SER 48 - HA VAL 70 24.12 +/- 0.44 0.000% * 0.2309% (0.23 10.00 0.02 0.02) = 0.000% T QB SER 85 - HA VAL 70 23.01 +/- 0.43 0.000% * 0.1400% (0.14 10.00 0.02 0.02) = 0.000% T QB SER 117 - HB2 SER 82 26.12 +/- 0.99 0.000% * 0.2882% (0.28 10.00 0.02 0.02) = 0.000% HA PHE 60 - HA SER 48 16.64 +/- 0.65 0.001% * 0.0156% (0.15 1.00 0.02 0.02) = 0.000% HB THR 94 - HA VAL 70 18.05 +/- 0.51 0.000% * 0.0226% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA SER 48 22.25 +/- 0.76 0.000% * 0.0533% (0.53 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA SER 48 27.00 +/- 0.85 0.000% * 0.0935% (0.92 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 SER 82 23.64 +/- 0.57 0.000% * 0.0400% (0.39 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA SER 48 28.50 +/- 0.59 0.000% * 0.0959% (0.95 1.00 0.02 0.02) = 0.000% HA PHE 60 - HB2 SER 82 21.41 +/- 0.77 0.000% * 0.0069% (0.07 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 SER 82 27.53 +/- 0.85 0.000% * 0.0270% (0.27 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 SER 82 29.88 +/- 1.19 0.000% * 0.0421% (0.42 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 SER 82 27.52 +/- 0.70 0.000% * 0.0234% (0.23 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HA VAL 70 26.97 +/- 0.74 0.000% * 0.0207% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB2 SER 82 30.66 +/- 1.10 0.000% * 0.0411% (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 = 1.0, support = 4.12, residual support = 77.6: * O T HB2 TRP 49 - HA TRP 49 2.35 +/- 0.08 99.538% * 96.9997% (1.00 10.00 4.12 77.59) = 99.996% kept T HB2 TRP 49 - HA CYS 50 5.82 +/- 0.17 0.440% * 0.9143% (0.94 10.00 0.02 3.29) = 0.004% T HA2 GLY 109 - HA CYS 50 11.32 +/- 1.17 0.010% * 0.7321% (0.75 10.00 0.02 0.02) = 0.000% T HA2 GLY 109 - HA TRP 49 15.48 +/- 1.21 0.001% * 0.7767% (0.80 10.00 0.02 0.02) = 0.000% HA ALA 84 - HA CYS 50 13.62 +/- 0.76 0.003% * 0.0865% (0.89 1.00 0.02 0.02) = 0.000% HA ALA 84 - HA TRP 49 15.35 +/- 0.49 0.001% * 0.0918% (0.95 1.00 0.02 0.02) = 0.000% HA VAL 75 - HA CYS 50 13.44 +/- 1.58 0.004% * 0.0124% (0.13 1.00 0.02 0.02) = 0.000% HA ILE 119 - HA CYS 50 19.95 +/- 1.12 0.000% * 0.0906% (0.93 1.00 0.02 0.02) = 0.000% HA VAL 75 - HA TRP 49 14.67 +/- 0.36 0.002% * 0.0131% (0.14 1.00 0.02 0.02) = 0.000% HA THR 118 - HA CYS 50 20.66 +/- 0.83 0.000% * 0.0906% (0.93 1.00 0.02 0.02) = 0.000% HA ILE 119 - HA TRP 49 23.83 +/- 0.53 0.000% * 0.0961% (0.99 1.00 0.02 0.02) = 0.000% HA THR 118 - HA TRP 49 24.87 +/- 0.61 0.000% * 0.0961% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.91 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 = 0.834, support = 4.09, residual support = 75.2: * O T HB3 TRP 49 - HA TRP 49 2.52 +/- 0.13 96.595% * 51.4295% (0.84 10.00 4.12 77.59) = 96.790% kept T HB3 TRP 49 - HA CYS 50 4.78 +/- 0.54 3.399% * 48.4748% (0.79 10.00 3.15 3.29) = 3.210% kept HB3 PHE 59 - HA CYS 50 13.40 +/- 1.10 0.005% * 0.0465% (0.75 1.00 0.02 0.02) = 0.000% HB3 PHE 59 - HA TRP 49 17.11 +/- 0.48 0.001% * 0.0493% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.83 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 = 1.0, support = 4.12, residual support = 77.6: * O T HA TRP 49 - HB2 TRP 49 2.35 +/- 0.08 99.398% * 97.9260% (1.00 10.00 4.12 77.59) = 99.996% kept T HA CYS 50 - HB2 TRP 49 5.82 +/- 0.17 0.439% * 0.9263% (0.95 10.00 0.02 3.29) = 0.004% HA ALA 47 - HB2 TRP 49 6.95 +/- 0.20 0.160% * 0.0272% (0.28 1.00 0.02 14.99) = 0.000% T HA1 GLY 109 - HB2 TRP 49 14.28 +/- 0.71 0.002% * 0.9451% (0.97 10.00 0.02 0.02) = 0.000% HA CYS 21 - HB2 TRP 49 19.87 +/- 0.44 0.000% * 0.0926% (0.95 1.00 0.02 0.02) = 0.000% HA VAL 108 - HB2 TRP 49 16.22 +/- 0.57 0.001% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - HB2 TRP 49 30.78 +/- 0.50 0.000% * 0.0633% (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 = 77.6: * O T HB3 TRP 49 - HB2 TRP 49 1.75 +/- 0.00 100.000% * 99.9042% (0.84 10.00 3.00 77.59) = 100.000% kept HB3 PHE 59 - HB2 TRP 49 18.55 +/- 0.72 0.000% * 0.0958% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.50 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 = 0.834, support = 4.09, residual support = 75.2: * O T HA TRP 49 - HB3 TRP 49 2.52 +/- 0.13 96.419% * 51.3085% (0.84 10.00 4.12 77.59) = 96.783% kept T HA CYS 50 - HB3 TRP 49 4.78 +/- 0.54 3.388% * 48.5358% (0.79 10.00 3.15 3.29) = 3.217% kept HA ALA 47 - HB3 TRP 49 7.34 +/- 0.28 0.184% * 0.0143% (0.23 1.00 0.02 14.99) = 0.000% HA1 GLY 109 - HB3 TRP 49 13.14 +/- 0.98 0.006% * 0.0495% (0.81 1.00 0.02 0.02) = 0.000% HA VAL 108 - HB3 TRP 49 15.30 +/- 0.89 0.002% * 0.0102% (0.17 1.00 0.02 0.02) = 0.000% HA CYS 21 - HB3 TRP 49 20.37 +/- 0.56 0.000% * 0.0485% (0.79 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - HB3 TRP 49 30.33 +/- 0.84 0.000% * 0.0332% (0.54 1.00 0.02 0.02) = 0.000% Distance limit 3.05 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 = 77.6: * O T HB2 TRP 49 - HB3 TRP 49 1.75 +/- 0.00 99.999% * 99.6151% (0.84 10.00 3.00 77.59) = 100.000% kept HA2 GLY 109 - HB3 TRP 49 14.63 +/- 1.25 0.000% * 0.0798% (0.67 1.00 0.02 0.02) = 0.000% HA ALA 84 - HB3 TRP 49 15.04 +/- 0.80 0.000% * 0.0942% (0.79 1.00 0.02 0.02) = 0.000% HA VAL 75 - HB3 TRP 49 15.67 +/- 0.46 0.000% * 0.0135% (0.11 1.00 0.02 0.02) = 0.000% HA ILE 119 - HB3 TRP 49 24.33 +/- 0.93 0.000% * 0.0987% (0.83 1.00 0.02 0.02) = 0.000% HA THR 118 - HB3 TRP 49 24.95 +/- 0.91 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 = 1.73, residual support = 7.06: * O T QB CYS 50 - HA CYS 50 2.31 +/- 0.15 98.109% * 47.2553% (1.00 10.00 1.70 7.14) = 97.977% kept T QB CYS 50 - HA TRP 49 4.65 +/- 0.30 1.824% * 52.4764% (0.94 10.00 3.19 3.29) = 2.023% kept QE LYS+ 74 - HA CYS 50 10.14 +/- 1.95 0.026% * 0.0556% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HA TRP 49 9.50 +/- 0.82 0.024% * 0.0179% (0.32 1.00 0.02 0.02) = 0.000% QE LYS+ 74 - HA TRP 49 12.24 +/- 1.07 0.005% * 0.0524% (0.94 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HA CYS 50 10.96 +/- 1.35 0.012% * 0.0190% (0.34 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HA CYS 50 18.66 +/- 1.98 0.000% * 0.0190% (0.34 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HA TRP 49 21.19 +/- 0.78 0.000% * 0.0179% (0.32 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HA CYS 50 29.13 +/- 1.87 0.000% * 0.0446% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HA TRP 49 32.12 +/- 0.63 0.000% * 0.0420% (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 = 0.999, support = 1.73, residual support = 7.06: * O T HA CYS 50 - QB CYS 50 2.31 +/- 0.15 96.854% * 47.2125% (1.00 10.00 1.70 7.14) = 97.973% kept T HA TRP 49 - QB CYS 50 4.65 +/- 0.30 1.797% * 52.6186% (0.95 10.00 3.19 3.29) = 2.026% kept HA ALA 47 - QB CYS 50 4.90 +/- 0.38 1.280% * 0.0249% (0.45 1.00 0.02 7.20) = 0.001% HA1 GLY 109 - QB CYS 50 9.34 +/- 1.87 0.048% * 0.0555% (1.00 1.00 0.02 0.02) = 0.000% HA VAL 108 - QB CYS 50 10.26 +/- 1.32 0.018% * 0.0190% (0.34 1.00 0.02 0.02) = 0.000% HA CYS 21 - QB CYS 50 14.75 +/- 1.25 0.002% * 0.0445% (0.80 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - QB CYS 50 23.29 +/- 0.83 0.000% * 0.0249% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.44 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 = 7.17, residual support = 205.1: * O T HA PRO 52 - HD2 PRO 52 3.98 +/- 0.00 98.224% * 99.8323% (1.00 10.00 7.17 205.08) = 99.999% kept HA ALA 91 - HD2 PRO 52 8.58 +/- 1.04 1.422% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HA LYS+ 111 - HD2 PRO 52 10.64 +/- 0.82 0.300% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 107 - HD2 PRO 52 14.24 +/- 0.71 0.049% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% HA TRP 27 - HD2 PRO 52 21.07 +/- 1.17 0.005% * 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 = 6.61, residual support = 205.1: * O T HB2 PRO 52 - HD2 PRO 52 3.99 +/- 0.08 99.971% * 99.5699% (1.00 10.00 6.61 205.08) = 100.000% kept T HG2 MET 96 - HD2 PRO 52 18.08 +/- 0.98 0.012% * 0.3737% (0.38 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - HD2 PRO 52 17.13 +/- 0.76 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 = 6.71, residual support = 205.1: * O T HB3 PRO 52 - HD2 PRO 52 3.90 +/- 0.08 76.121% * 98.1836% (1.00 10.00 6.71 205.08) = 99.990% kept HG2 PRO 93 - HD2 PRO 52 5.13 +/- 0.86 19.486% * 0.0303% (0.31 1.00 0.02 0.54) = 0.008% HG2 ARG+ 54 - HD2 PRO 52 6.69 +/- 0.73 4.254% * 0.0368% (0.38 1.00 0.02 0.02) = 0.002% T QB LYS+ 81 - HD2 PRO 52 15.43 +/- 1.01 0.023% * 0.1515% (0.15 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 PRO 52 12.14 +/- 0.94 0.097% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% T HG LEU 123 - HD2 PRO 52 23.45 +/- 0.83 0.002% * 0.9818% (1.00 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HD2 PRO 52 24.99 +/- 1.17 0.001% * 0.2448% (0.25 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 PRO 52 19.97 +/- 0.93 0.004% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 PRO 52 22.63 +/- 1.04 0.002% * 0.0881% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD2 PRO 52 22.92 +/- 0.99 0.002% * 0.0750% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 PRO 52 20.25 +/- 0.73 0.004% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD2 PRO 52 23.66 +/- 1.02 0.002% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HD2 PRO 52 26.85 +/- 1.81 0.001% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD2 PRO 52 24.97 +/- 0.84 0.001% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.04 A, kept. Peak 496 (2.32, 3.98, 51.93 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 6.57, residual support = 205.1: * O T HG2 PRO 52 - HD2 PRO 52 2.41 +/- 0.23 99.550% * 99.6094% (1.00 10.00 6.57 205.08) = 100.000% kept HG2 MET 92 - HD2 PRO 52 6.87 +/- 1.40 0.439% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HD2 PRO 52 12.57 +/- 1.00 0.005% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HD2 PRO 52 15.31 +/- 1.09 0.002% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HD2 PRO 52 14.02 +/- 0.73 0.003% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HD2 PRO 52 28.03 +/- 1.00 0.000% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HD2 PRO 52 33.40 +/- 1.13 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 = 6.57, residual support = 205.1: * O T HG3 PRO 52 - HD2 PRO 52 2.75 +/- 0.23 98.610% * 98.5427% (1.00 10.00 6.57 205.08) = 99.999% kept HB2 PRO 93 - HD2 PRO 52 5.84 +/- 0.89 1.373% * 0.0304% (0.31 1.00 0.02 0.54) = 0.000% T HG2 PRO 58 - HD2 PRO 52 12.11 +/- 0.81 0.016% * 0.9854% (1.00 10.00 0.02 0.02) = 0.000% T QB GLN 32 - HD2 PRO 52 26.19 +/- 1.24 0.000% * 0.1950% (0.20 10.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HD2 PRO 52 28.27 +/- 2.61 0.000% * 0.0977% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 24 - HD2 PRO 52 22.40 +/- 1.27 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HD2 PRO 52 27.16 +/- 1.09 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HD2 PRO 52 34.96 +/- 3.56 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 = 5.13, residual support = 205.1: * O T HB2 PRO 52 - HA PRO 52 2.41 +/- 0.19 99.998% * 99.5699% (1.00 10.00 5.13 205.08) = 100.000% kept T HG2 MET 96 - HA PRO 52 18.98 +/- 0.91 0.000% * 0.3737% (0.38 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - HA PRO 52 15.16 +/- 0.87 0.002% * 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 = 6.12, residual support = 205.1: * O T HB3 PRO 52 - HA PRO 52 2.63 +/- 0.19 93.140% * 99.2796% (1.00 10.00 6.12 205.08) = 99.997% kept HG2 ARG+ 54 - HA PRO 52 5.61 +/- 1.13 5.396% * 0.0373% (0.38 1.00 0.02 0.02) = 0.002% HG2 PRO 93 - HA PRO 52 5.49 +/- 0.77 1.458% * 0.0306% (0.31 1.00 0.02 0.54) = 0.000% T QB LYS+ 81 - HA PRO 52 18.54 +/- 0.86 0.001% * 0.1532% (0.15 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA PRO 52 18.45 +/- 1.08 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA PRO 52 15.53 +/- 1.05 0.002% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA PRO 52 21.28 +/- 1.02 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA PRO 52 19.56 +/- 0.77 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA PRO 52 23.37 +/- 0.98 0.000% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA PRO 52 23.55 +/- 0.80 0.000% * 0.0759% (0.76 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA PRO 52 24.20 +/- 0.96 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA PRO 52 25.61 +/- 1.74 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA PRO 52 25.75 +/- 0.77 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA PRO 52 25.21 +/- 0.75 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.82 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 = 205.1: * O T HG2 PRO 52 - HA PRO 52 3.95 +/- 0.04 98.636% * 99.6094% (1.00 10.00 5.98 205.08) = 99.999% kept HG2 MET 92 - HA PRO 52 9.43 +/- 1.62 0.942% * 0.0644% (0.65 1.00 0.02 0.02) = 0.001% QG GLU- 114 - HA PRO 52 11.13 +/- 0.93 0.231% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HA PRO 52 11.59 +/- 0.98 0.179% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA PRO 52 18.20 +/- 0.69 0.011% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA PRO 52 30.51 +/- 0.57 0.000% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA PRO 52 34.16 +/- 0.73 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.42 A, kept. Peak 503 (2.08, 4.51, 65.44 ppm): 8 chemical-shift based assignments, quality = 0.993, support = 0.0199, residual support = 203.6: * O T HG3 PRO 52 - HA PRO 52 3.90 +/- 0.04 95.705% * 43.4641% (1.00 10.00 0.02 205.08) = 99.285% kept T HG2 PRO 58 - HA PRO 52 9.47 +/- 1.02 0.575% * 43.4641% (1.00 10.00 0.02 0.02) = 0.596% HB2 PRO 93 - HA PRO 52 6.99 +/- 0.89 3.716% * 1.3415% (0.31 1.00 0.02 0.54) = 0.119% HB2 GLU- 14 - HA PRO 52 28.61 +/- 2.13 0.001% * 4.3079% (0.99 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA PRO 52 26.06 +/- 0.97 0.001% * 1.6313% (0.38 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HA PRO 52 35.22 +/- 3.48 0.000% * 4.2603% (0.98 1.00 0.02 0.02) = 0.000% HB VAL 24 - HA PRO 52 25.14 +/- 1.02 0.001% * 0.6706% (0.15 1.00 0.02 0.02) = 0.000% QB GLN 32 - HA PRO 52 27.47 +/- 0.80 0.001% * 0.8601% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 20 structures by 0.82 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 = 205.1: * O T HD2 PRO 52 - HA PRO 52 3.98 +/- 0.00 99.785% * 65.1229% (1.00 10.00 0.02 205.08) = 99.985% kept HA SER 48 - HA PRO 52 11.46 +/- 0.40 0.179% * 4.7289% (0.73 1.00 0.02 0.02) = 0.013% HA ALA 88 - HA PRO 52 19.67 +/- 0.90 0.007% * 6.0116% (0.92 1.00 0.02 0.02) = 0.001% QB SER 85 - HA PRO 52 20.08 +/- 0.97 0.006% * 3.1699% (0.49 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA PRO 52 20.87 +/- 0.81 0.005% * 3.6870% (0.57 1.00 0.02 0.02) = 0.000% HA VAL 18 - HA PRO 52 19.62 +/- 0.95 0.007% * 1.8107% (0.28 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA PRO 52 20.60 +/- 0.95 0.005% * 1.2888% (0.20 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA PRO 52 25.48 +/- 1.12 0.002% * 3.1699% (0.49 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HA PRO 52 24.17 +/- 0.75 0.002% * 2.2214% (0.34 1.00 0.02 0.02) = 0.000% HA GLN 32 - HA PRO 52 30.31 +/- 0.89 0.001% * 6.1604% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HA PRO 52 29.46 +/- 0.71 0.001% * 1.6239% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA PRO 52 30.87 +/- 0.75 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 = 5.13, residual support = 205.1: * O T HA PRO 52 - HB2 PRO 52 2.41 +/- 0.19 99.721% * 99.4915% (1.00 10.00 5.13 205.08) = 100.000% kept HA LYS+ 111 - HB2 PRO 52 7.23 +/- 1.06 0.169% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB2 PRO 52 10.77 +/- 1.64 0.034% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HA VAL 107 - HG2 MET 96 8.68 +/- 0.71 0.059% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB2 PRO 52 12.22 +/- 1.24 0.008% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% T HA PRO 52 - HG2 MET 96 18.98 +/- 0.91 0.000% * 0.2923% (0.29 10.00 0.02 0.02) = 0.000% HA TRP 27 - HG2 MET 96 12.50 +/- 0.75 0.006% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA LYS+ 111 - HG2 MET 96 15.72 +/- 0.66 0.002% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% HA ALA 91 - HG2 MET 96 14.66 +/- 0.71 0.002% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% HA TRP 27 - HB2 PRO 52 22.61 +/- 1.46 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 = 6.13, residual support = 205.1: * O T HB3 PRO 52 - HB2 PRO 52 1.75 +/- 0.00 97.640% * 98.7825% (1.00 10.00 6.13 205.08) = 99.999% kept HG2 PRO 93 - HB2 PRO 52 4.49 +/- 1.47 1.877% * 0.0305% (0.31 1.00 0.02 0.54) = 0.001% HG12 ILE 103 - HG2 MET 96 4.78 +/- 0.64 0.356% * 0.0260% (0.26 1.00 0.02 8.65) = 0.000% HG2 ARG+ 54 - HB2 PRO 52 7.71 +/- 1.11 0.031% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HB VAL 41 - HG2 MET 96 7.33 +/- 1.13 0.029% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 MET 96 6.40 +/- 0.55 0.050% * 0.0119% (0.12 1.00 0.02 8.65) = 0.000% HB3 ASP- 105 - HG2 MET 96 8.10 +/- 0.44 0.011% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HG2 MET 96 17.01 +/- 1.38 0.000% * 0.2902% (0.29 10.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 MET 96 9.44 +/- 0.51 0.004% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HB2 PRO 52 18.02 +/- 1.49 0.000% * 0.1524% (0.15 10.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 MET 96 15.69 +/- 0.58 0.000% * 0.0448% (0.05 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 PRO 52 14.34 +/- 1.58 0.000% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB2 PRO 52 18.78 +/- 1.09 0.000% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG2 MET 96 13.77 +/- 0.57 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% HG LEU 123 - HB2 PRO 52 21.23 +/- 0.94 0.000% * 0.0988% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG2 MET 96 15.92 +/- 0.48 0.000% * 0.0164% (0.17 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 MET 96 17.95 +/- 0.83 0.000% * 0.0290% (0.29 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 MET 96 14.50 +/- 1.08 0.000% * 0.0072% (0.07 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 PRO 52 18.53 +/- 1.16 0.000% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 PRO 52 22.08 +/- 1.55 0.000% * 0.0886% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB2 PRO 52 22.82 +/- 1.43 0.000% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 MET 96 15.79 +/- 1.08 0.000% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 MET 96 19.38 +/- 2.31 0.000% * 0.0130% (0.13 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB2 PRO 52 22.79 +/- 1.50 0.000% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 PRO 52 25.89 +/- 2.01 0.000% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 MET 96 21.01 +/- 0.77 0.000% * 0.0109% (0.11 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 PRO 52 25.64 +/- 1.30 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 PRO 52 24.13 +/- 1.21 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 = 6.08, residual support = 205.1: * O T HG2 PRO 52 - HB2 PRO 52 2.84 +/- 0.23 99.247% * 99.2053% (1.00 10.00 6.08 205.08) = 100.000% kept HG2 MET 92 - HB2 PRO 52 7.90 +/- 2.02 0.622% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HB2 PRO 52 9.95 +/- 1.01 0.074% * 0.0720% (0.73 1.00 0.02 0.02) = 0.000% T HG2 PRO 52 - HG2 MET 96 16.79 +/- 1.33 0.003% * 0.2914% (0.29 10.00 0.02 0.02) = 0.000% QG GLU- 114 - HG2 MET 96 11.62 +/- 0.90 0.026% * 0.0212% (0.21 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB2 PRO 52 12.63 +/- 0.94 0.016% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HB2 PRO 52 18.34 +/- 1.37 0.002% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG2 MET 96 14.71 +/- 1.11 0.006% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 MET 96 17.37 +/- 0.92 0.002% * 0.0233% (0.24 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 MET 96 20.29 +/- 0.82 0.001% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HG2 MET 96 19.82 +/- 1.00 0.001% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HB2 PRO 52 30.28 +/- 1.37 0.000% * 0.0938% (0.95 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HG2 MET 96 18.54 +/- 0.64 0.001% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HB2 PRO 52 33.90 +/- 1.31 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 = 6.06, residual support = 205.1: * O T HG3 PRO 52 - HB2 PRO 52 2.39 +/- 0.20 98.780% * 98.0617% (1.00 10.00 6.06 205.08) = 99.999% kept HB2 PRO 93 - HB2 PRO 52 6.61 +/- 1.69 1.192% * 0.0303% (0.31 1.00 0.02 0.54) = 0.000% T HG2 PRO 58 - HB2 PRO 52 10.40 +/- 0.98 0.017% * 0.9806% (1.00 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HG2 MET 96 17.59 +/- 1.59 0.001% * 0.2881% (0.29 10.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HG2 MET 96 17.76 +/- 0.42 0.001% * 0.2881% (0.29 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG2 MET 96 13.03 +/- 0.53 0.004% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% QB GLN 32 - HG2 MET 96 14.62 +/- 1.18 0.003% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HB VAL 24 - HG2 MET 96 15.74 +/- 1.13 0.001% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HG2 MET 96 23.36 +/- 1.79 0.000% * 0.0286% (0.29 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HG2 MET 96 19.76 +/- 1.24 0.000% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HB2 PRO 52 29.32 +/- 2.35 0.000% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HB2 PRO 52 26.40 +/- 1.21 0.000% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% HB VAL 24 - HB2 PRO 52 24.67 +/- 1.72 0.000% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% QB GLN 32 - HB2 PRO 52 27.12 +/- 1.50 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HB2 PRO 52 36.03 +/- 3.39 0.000% * 0.0961% (0.98 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HG2 MET 96 29.82 +/- 2.95 0.000% * 0.0282% (0.29 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 = 6.61, residual support = 205.1: * O T HD2 PRO 52 - HB2 PRO 52 3.99 +/- 0.08 99.466% * 99.0230% (1.00 10.00 6.61 205.08) = 100.000% kept HA SER 48 - HB2 PRO 52 12.16 +/- 0.47 0.127% * 0.0719% (0.73 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HG2 MET 96 18.08 +/- 0.98 0.012% * 0.2909% (0.29 10.00 0.02 0.02) = 0.000% HA ALA 88 - HG2 MET 96 12.91 +/- 0.74 0.095% * 0.0269% (0.27 1.00 0.02 0.02) = 0.000% HA GLN 32 - HG2 MET 96 14.80 +/- 1.31 0.046% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 PRO 52 18.24 +/- 1.66 0.012% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% QB SER 85 - HG2 MET 96 13.49 +/- 0.56 0.070% * 0.0142% (0.14 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 PRO 52 19.10 +/- 1.65 0.009% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG2 MET 96 15.50 +/- 1.21 0.033% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG2 MET 96 15.41 +/- 0.69 0.032% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 PRO 52 21.68 +/- 0.93 0.004% * 0.0561% (0.57 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 PRO 52 20.12 +/- 1.21 0.006% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HG2 MET 96 16.68 +/- 1.14 0.021% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HA SER 48 - HG2 MET 96 19.89 +/- 0.41 0.007% * 0.0211% (0.21 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB2 PRO 52 20.36 +/- 0.91 0.006% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HG2 MET 96 19.73 +/- 0.60 0.007% * 0.0165% (0.17 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG2 MET 96 16.87 +/- 0.51 0.018% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 PRO 52 23.44 +/- 1.59 0.003% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 MET 96 17.11 +/- 1.12 0.018% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 MET 96 21.68 +/- 1.38 0.005% * 0.0142% (0.14 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 PRO 52 26.25 +/- 1.31 0.001% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 32 - HB2 PRO 52 29.79 +/- 1.72 0.001% * 0.0937% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HB2 PRO 52 29.18 +/- 1.51 0.001% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB2 PRO 52 30.64 +/- 1.42 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.68 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 = 6.12, residual support = 205.1: * O T HA PRO 52 - HB3 PRO 52 2.63 +/- 0.19 99.442% * 99.6990% (1.00 10.00 6.12 205.08) = 100.000% kept HA LYS+ 111 - HB3 PRO 52 7.13 +/- 1.03 0.418% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB3 PRO 52 10.35 +/- 1.12 0.030% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB3 PRO 52 11.66 +/- 1.29 0.018% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 91 - QB LYS+ 81 9.36 +/- 1.52 0.081% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% T HA PRO 52 - QB LYS+ 81 18.54 +/- 0.86 0.001% * 0.1144% (0.11 10.00 0.02 0.02) = 0.000% HA TRP 27 - QB LYS+ 81 12.57 +/- 0.48 0.009% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HA TRP 27 - HB3 PRO 52 21.79 +/- 0.96 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 111 - QB LYS+ 81 21.45 +/- 0.66 0.000% * 0.0074% (0.07 1.00 0.02 0.02) = 0.000% HA VAL 107 - QB LYS+ 81 19.35 +/- 0.63 0.001% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.55 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 = 6.13, residual support = 205.1: * O T HB2 PRO 52 - HB3 PRO 52 1.75 +/- 0.00 99.999% * 99.4073% (1.00 10.00 6.13 205.08) = 100.000% kept T HG2 MET 96 - HB3 PRO 52 17.01 +/- 1.38 0.000% * 0.3731% (0.38 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - HB3 PRO 52 15.18 +/- 1.24 0.000% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% T HB2 PRO 52 - QB LYS+ 81 18.02 +/- 1.49 0.000% * 0.1140% (0.11 10.00 0.02 0.02) = 0.000% T HG2 MET 96 - QB LYS+ 81 15.69 +/- 0.58 0.000% * 0.0428% (0.04 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - QB LYS+ 81 23.75 +/- 0.63 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 = 6.14, residual support = 205.1: * O T HG2 PRO 52 - HB3 PRO 52 2.40 +/- 0.22 99.364% * 99.4355% (1.00 10.00 6.14 205.08) = 100.000% kept HG2 MET 92 - HB3 PRO 52 7.63 +/- 1.57 0.386% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HB3 PRO 52 9.63 +/- 1.26 0.029% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - QB LYS+ 81 6.95 +/- 0.22 0.198% * 0.0091% (0.09 1.00 0.02 1.56) = 0.000% T HG2 PRO 52 - QB LYS+ 81 15.81 +/- 1.26 0.002% * 0.1141% (0.11 10.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB3 PRO 52 12.21 +/- 1.19 0.007% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HG2 MET 92 - QB LYS+ 81 12.48 +/- 1.76 0.009% * 0.0074% (0.07 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HB3 PRO 52 17.70 +/- 0.68 0.001% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - QB LYS+ 81 13.36 +/- 0.75 0.004% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% QG GLU- 114 - QB LYS+ 81 19.60 +/- 0.84 0.000% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HB3 PRO 52 29.51 +/- 0.91 0.000% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% T HB2 PRO 58 - QB LYS+ 81 23.06 +/- 0.64 0.000% * 0.0176% (0.02 10.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HB3 PRO 52 33.08 +/- 1.24 0.000% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QB LYS+ 81 24.74 +/- 1.00 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 = 6.12, residual support = 205.1: * O T HG3 PRO 52 - HB3 PRO 52 2.75 +/- 0.19 97.916% * 98.1909% (1.00 10.00 6.12 205.08) = 99.994% kept T HB2 PRO 93 - HB3 PRO 52 5.84 +/- 1.19 1.777% * 0.3031% (0.31 10.00 0.02 0.54) = 0.006% T HG2 PRO 58 - HB3 PRO 52 10.00 +/- 1.25 0.062% * 0.9819% (1.00 10.00 0.02 0.02) = 0.001% HB VAL 24 - QB LYS+ 81 8.07 +/- 0.89 0.233% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% T HG3 PRO 52 - QB LYS+ 81 16.46 +/- 1.60 0.003% * 0.1126% (0.11 10.00 0.02 0.02) = 0.000% T HG2 PRO 58 - QB LYS+ 81 22.24 +/- 0.74 0.000% * 0.1126% (0.11 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - QB LYS+ 81 13.96 +/- 0.50 0.006% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HB3 PRO 52 28.57 +/- 2.07 0.000% * 0.0973% (0.99 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HB3 PRO 52 25.74 +/- 1.15 0.000% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% QB GLN 32 - QB LYS+ 81 16.94 +/- 0.71 0.002% * 0.0022% (0.02 1.00 0.02 0.02) = 0.000% HB VAL 24 - HB3 PRO 52 23.93 +/- 1.32 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - QB LYS+ 81 23.79 +/- 1.65 0.000% * 0.0112% (0.11 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HB3 PRO 52 35.34 +/- 3.47 0.000% * 0.0962% (0.98 1.00 0.02 0.02) = 0.000% QB GLN 32 - HB3 PRO 52 26.38 +/- 1.18 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HG2 MET 11 - QB LYS+ 81 29.09 +/- 3.44 0.000% * 0.0110% (0.11 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - QB LYS+ 81 27.69 +/- 0.74 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 = 0.997, support = 0.0199, residual support = 204.4: * O T HD2 PRO 52 - HB3 PRO 52 3.90 +/- 0.08 63.249% * 32.6192% (1.00 10.00 0.02 205.08) = 99.684% kept QB SER 85 - QB LYS+ 81 4.69 +/- 0.45 23.935% * 0.1821% (0.06 1.00 0.02 0.02) = 0.211% HB2 SER 82 - QB LYS+ 81 5.42 +/- 0.60 11.666% * 0.1276% (0.04 1.00 0.02 19.86) = 0.072% HA ALA 88 - QB LYS+ 81 8.01 +/- 0.44 0.878% * 0.3454% (0.11 1.00 0.02 0.02) = 0.015% HA SER 48 - HB3 PRO 52 11.80 +/- 0.46 0.084% * 2.3686% (0.73 1.00 0.02 0.02) = 0.010% T HD2 PRO 52 - QB LYS+ 81 15.43 +/- 1.01 0.019% * 3.7418% (0.11 10.00 0.02 0.02) = 0.003% HA SER 48 - QB LYS+ 81 11.38 +/- 0.83 0.117% * 0.2717% (0.08 1.00 0.02 0.02) = 0.002% HA ALA 88 - HB3 PRO 52 17.70 +/- 1.22 0.008% * 3.0111% (0.92 1.00 0.02 0.02) = 0.001% T HA GLN 32 - QB LYS+ 81 19.46 +/- 0.56 0.004% * 3.5396% (0.11 10.00 0.02 0.02) = 0.001% T HA GLN 32 - HB3 PRO 52 28.96 +/- 1.27 0.000% * 30.8564% (0.95 10.00 0.02 0.02) = 0.001% T HA GLU- 29 - QB LYS+ 81 16.68 +/- 0.49 0.010% * 0.9330% (0.03 10.00 0.02 0.02) = 0.000% QB SER 85 - HB3 PRO 52 18.57 +/- 1.16 0.006% * 1.5877% (0.49 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HB3 PRO 52 21.05 +/- 1.11 0.003% * 1.8467% (0.57 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB3 PRO 52 19.35 +/- 1.34 0.005% * 0.9069% (0.28 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HB3 PRO 52 28.36 +/- 0.99 0.000% * 8.1337% (0.25 10.00 0.02 0.02) = 0.000% HA ALA 120 - HB3 PRO 52 19.89 +/- 1.36 0.004% * 0.6455% (0.20 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB3 PRO 52 22.76 +/- 0.96 0.002% * 1.1127% (0.34 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HB3 PRO 52 29.81 +/- 1.25 0.000% * 5.0330% (0.15 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB3 PRO 52 25.55 +/- 1.44 0.001% * 1.5877% (0.49 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - QB LYS+ 81 21.81 +/- 0.59 0.002% * 0.5773% (0.02 10.00 0.02 0.02) = 0.000% HA VAL 18 - QB LYS+ 81 19.21 +/- 0.37 0.004% * 0.1040% (0.03 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QB LYS+ 81 25.10 +/- 0.41 0.001% * 0.2118% (0.06 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QB LYS+ 81 25.82 +/- 0.42 0.001% * 0.1821% (0.06 1.00 0.02 0.02) = 0.000% HA ALA 120 - QB LYS+ 81 28.09 +/- 0.69 0.000% * 0.0740% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 20 structures by 0.73 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 = 205.1: * O T HA PRO 52 - HG2 PRO 52 3.95 +/- 0.04 96.906% * 99.8323% (1.00 10.00 5.98 205.08) = 99.999% kept HA LYS+ 111 - HG2 PRO 52 8.76 +/- 0.96 1.028% * 0.0646% (0.65 1.00 0.02 0.02) = 0.001% HA ALA 91 - HG2 PRO 52 8.34 +/- 1.35 1.945% * 0.0308% (0.31 1.00 0.02 0.02) = 0.001% HA VAL 107 - HG2 PRO 52 12.38 +/- 1.07 0.117% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% HA TRP 27 - HG2 PRO 52 21.09 +/- 1.15 0.004% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.06 A, kept. Peak 518 (2.63, 2.32, 28.73 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.08, residual support = 205.1: * O T HB2 PRO 52 - HG2 PRO 52 2.84 +/- 0.23 99.994% * 99.5699% (1.00 10.00 6.08 205.08) = 100.000% kept T HG2 MET 96 - HG2 PRO 52 16.79 +/- 1.33 0.003% * 0.3737% (0.38 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - HG2 PRO 52 16.65 +/- 0.89 0.003% * 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 = 6.14, residual support = 205.1: * O T HB3 PRO 52 - HG2 PRO 52 2.40 +/- 0.22 87.118% * 99.2796% (1.00 10.00 6.14 205.08) = 99.995% kept HG2 PRO 93 - HG2 PRO 52 3.77 +/- 1.25 12.784% * 0.0306% (0.31 1.00 0.02 0.54) = 0.005% HG2 ARG+ 54 - HG2 PRO 52 8.12 +/- 0.71 0.083% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 PRO 52 15.81 +/- 1.26 0.002% * 0.1532% (0.15 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 PRO 52 11.88 +/- 1.38 0.011% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG2 PRO 52 21.25 +/- 1.34 0.000% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG2 PRO 52 19.46 +/- 1.06 0.000% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 PRO 52 18.68 +/- 1.09 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 PRO 52 22.36 +/- 1.06 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HB VAL 41 - HG2 PRO 52 22.02 +/- 1.29 0.000% * 0.0759% (0.76 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 PRO 52 22.11 +/- 1.34 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 PRO 52 26.34 +/- 1.97 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 PRO 52 24.79 +/- 1.21 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 PRO 52 23.68 +/- 1.11 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 = 5.98, residual support = 205.1: * O T HG3 PRO 52 - HG2 PRO 52 1.75 +/- 0.00 99.820% * 98.7160% (1.00 10.00 5.98 205.08) = 100.000% kept HB2 PRO 93 - HG2 PRO 52 5.46 +/- 1.27 0.179% * 0.0305% (0.31 1.00 0.02 0.54) = 0.000% T HG2 PRO 58 - HG2 PRO 52 11.76 +/- 0.96 0.001% * 0.9872% (1.00 10.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HG2 PRO 52 28.73 +/- 2.25 0.000% * 0.0978% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 24 - HG2 PRO 52 22.58 +/- 1.42 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HG2 PRO 52 26.75 +/- 1.02 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% QB GLN 32 - HG2 PRO 52 25.95 +/- 1.33 0.000% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HG2 PRO 52 35.52 +/- 3.36 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 = 6.57, residual support = 205.1: * O T HD2 PRO 52 - HG2 PRO 52 2.41 +/- 0.23 99.977% * 99.4673% (1.00 10.00 6.57 205.08) = 100.000% kept HA SER 48 - HG2 PRO 52 10.33 +/- 0.60 0.019% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG2 PRO 52 16.04 +/- 1.31 0.002% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% QB SER 85 - HG2 PRO 52 16.99 +/- 1.36 0.001% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG2 PRO 52 19.69 +/- 1.21 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HG2 PRO 52 22.12 +/- 0.88 0.000% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG2 PRO 52 21.18 +/- 1.27 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG2 PRO 52 21.49 +/- 0.96 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA GLN 32 - HG2 PRO 52 28.58 +/- 1.44 0.000% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 PRO 52 26.29 +/- 1.42 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HG2 PRO 52 27.71 +/- 1.18 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 PRO 52 29.67 +/- 1.29 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 = 5.95, residual support = 205.1: * O T HA PRO 52 - HG3 PRO 52 3.90 +/- 0.04 96.553% * 98.8988% (1.00 10.00 5.95 205.08) = 99.994% kept T HA PRO 52 - HG2 PRO 58 9.47 +/- 1.02 0.579% * 0.8007% (0.81 10.00 0.02 0.02) = 0.005% HA LYS+ 111 - HG3 PRO 52 8.76 +/- 1.19 1.006% * 0.0640% (0.65 1.00 0.02 0.02) = 0.001% HA ALA 91 - HG3 PRO 52 8.96 +/- 1.73 1.244% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HA LYS+ 111 - HG2 PRO 58 9.80 +/- 0.66 0.421% * 0.0518% (0.52 1.00 0.02 0.02) = 0.000% HA VAL 107 - HG3 PRO 52 12.88 +/- 1.29 0.086% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA VAL 107 - HG2 PRO 58 12.49 +/- 0.47 0.092% * 0.0158% (0.16 1.00 0.02 0.02) = 0.000% HA ALA 91 - HG2 PRO 58 17.80 +/- 0.83 0.011% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HA TRP 27 - HG3 PRO 52 22.09 +/- 1.76 0.003% * 0.0520% (0.53 1.00 0.02 0.02) = 0.000% HA TRP 27 - HG2 PRO 58 21.12 +/- 0.58 0.004% * 0.0421% (0.43 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.36 A, kept. Peak 524 (2.63, 2.08, 28.73 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.06, residual support = 205.1: * O T HB2 PRO 52 - HG3 PRO 52 2.39 +/- 0.20 99.520% * 98.4337% (1.00 10.00 6.06 205.08) = 100.000% kept HB2 ASP- 62 - HG2 PRO 58 6.21 +/- 0.39 0.461% * 0.0451% (0.46 1.00 0.02 0.02) = 0.000% T HB2 PRO 52 - HG2 PRO 58 10.40 +/- 0.98 0.017% * 0.7969% (0.81 10.00 0.02 0.02) = 0.000% T HG2 MET 96 - HG3 PRO 52 17.59 +/- 1.59 0.001% * 0.3694% (0.38 10.00 0.02 0.02) = 0.000% T HG2 MET 96 - HG2 PRO 58 17.76 +/- 0.42 0.001% * 0.2991% (0.30 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - HG3 PRO 52 17.27 +/- 1.04 0.001% * 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 = 6.12, residual support = 205.0: * O T HB3 PRO 52 - HG3 PRO 52 2.75 +/- 0.19 91.201% * 97.4419% (1.00 10.00 6.12 205.08) = 99.971% kept T HG2 PRO 93 - HG3 PRO 52 4.69 +/- 1.31 8.364% * 0.3008% (0.31 10.00 0.02 0.54) = 0.028% T HB3 PRO 52 - HG2 PRO 58 10.00 +/- 1.25 0.058% * 0.7889% (0.81 10.00 0.02 0.02) = 0.001% T HG2 PRO 93 - HG2 PRO 58 9.79 +/- 0.68 0.051% * 0.2435% (0.25 10.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 PRO 52 8.44 +/- 0.97 0.170% * 0.0366% (0.38 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 PRO 58 9.47 +/- 1.09 0.084% * 0.0296% (0.30 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG2 PRO 58 10.58 +/- 0.88 0.035% * 0.0447% (0.46 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 PRO 58 13.03 +/- 0.81 0.009% * 0.0789% (0.81 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG3 PRO 52 16.46 +/- 1.60 0.002% * 0.1503% (0.15 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 PRO 52 12.40 +/- 1.58 0.014% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 PRO 58 15.44 +/- 0.41 0.003% * 0.0269% (0.28 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 PRO 58 17.28 +/- 1.47 0.002% * 0.0354% (0.36 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 PRO 58 22.24 +/- 0.74 0.000% * 0.1217% (0.12 10.00 0.02 0.02) = 0.000% HB VAL 41 - HG2 PRO 58 19.88 +/- 0.47 0.001% * 0.0603% (0.62 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 PRO 52 20.05 +/- 1.14 0.001% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 PRO 52 21.99 +/- 1.61 0.000% * 0.0874% (0.90 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG2 PRO 58 21.43 +/- 0.77 0.000% * 0.0707% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 PRO 52 22.86 +/- 1.04 0.000% * 0.0974% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 PRO 52 19.29 +/- 1.28 0.001% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 41 - HG3 PRO 52 22.91 +/- 1.65 0.000% * 0.0745% (0.76 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 PRO 52 22.77 +/- 1.60 0.000% * 0.0401% (0.41 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 PRO 58 22.31 +/- 0.59 0.000% * 0.0324% (0.33 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 PRO 58 21.69 +/- 0.49 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 PRO 58 21.61 +/- 0.73 0.000% * 0.0156% (0.16 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 PRO 52 27.08 +/- 2.20 0.000% * 0.0437% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 PRO 58 22.15 +/- 0.31 0.000% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG3 PRO 52 25.67 +/- 1.60 0.000% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG3 PRO 52 24.31 +/- 1.37 0.000% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.12 A, kept. Peak 526 (2.32, 2.08, 28.73 ppm): 14 chemical-shift based assignments, quality = 0.985, support = 5.94, residual support = 204.0: * O T HG2 PRO 52 - HG3 PRO 52 1.75 +/- 0.00 87.180% * 86.8129% (1.00 10.00 5.98 205.08) = 98.236% kept O T HB2 PRO 58 - HG2 PRO 58 2.50 +/- 0.30 12.528% * 10.8440% (0.12 10.00 4.00 144.14) = 1.763% kept HG2 MET 92 - HG3 PRO 52 6.27 +/- 1.96 0.286% * 0.0562% (0.65 1.00 0.02 0.02) = 0.000% T HG2 PRO 52 - HG2 PRO 58 11.76 +/- 0.96 0.001% * 0.7028% (0.81 10.00 0.02 0.02) = 0.000% QG GLU- 114 - HG2 PRO 58 10.41 +/- 0.99 0.002% * 0.0510% (0.59 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG3 PRO 52 11.00 +/- 1.17 0.002% * 0.0630% (0.73 1.00 0.02 0.02) = 0.000% T HB2 PRO 58 - HG3 PRO 52 14.35 +/- 1.00 0.000% * 0.1339% (0.15 10.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG3 PRO 52 17.16 +/- 1.65 0.000% * 0.0695% (0.80 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG2 PRO 58 15.99 +/- 1.32 0.000% * 0.0455% (0.52 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 PRO 58 20.36 +/- 0.84 0.000% * 0.0563% (0.65 1.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG2 PRO 58 29.23 +/- 0.74 0.000% * 0.4547% (0.52 10.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG3 PRO 52 33.98 +/- 1.63 0.000% * 0.5616% (0.65 10.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG3 PRO 52 29.32 +/- 1.63 0.000% * 0.0821% (0.95 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 PRO 58 30.06 +/- 0.62 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 = 6.57, residual support = 205.1: * O T HD2 PRO 52 - HG3 PRO 52 2.75 +/- 0.23 99.918% * 96.1754% (1.00 10.00 6.57 205.08) = 100.000% kept T HD2 PRO 52 - HG2 PRO 58 12.11 +/- 0.81 0.016% * 0.7786% (0.81 10.00 0.02 0.02) = 0.000% HA SER 48 - HG3 PRO 52 10.98 +/- 0.85 0.026% * 0.0698% (0.73 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HG2 PRO 58 12.61 +/- 0.28 0.012% * 0.0441% (0.46 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 PRO 52 16.64 +/- 1.66 0.002% * 0.0888% (0.92 1.00 0.02 0.02) = 0.000% HA SER 48 - HG2 PRO 58 16.31 +/- 1.01 0.003% * 0.0565% (0.59 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG2 PRO 58 12.95 +/- 0.55 0.010% * 0.0154% (0.16 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG2 PRO 58 14.01 +/- 0.51 0.006% * 0.0216% (0.23 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HG2 PRO 58 26.99 +/- 0.62 0.000% * 0.7365% (0.77 10.00 0.02 0.02) = 0.000% QB SER 85 - HG3 PRO 52 17.61 +/- 1.68 0.002% * 0.0468% (0.49 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 PRO 52 29.55 +/- 1.96 0.000% * 0.9098% (0.95 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 PRO 58 18.02 +/- 0.78 0.001% * 0.0379% (0.39 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HG2 PRO 58 26.99 +/- 0.56 0.000% * 0.1941% (0.20 10.00 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 PRO 52 28.70 +/- 1.78 0.000% * 0.2398% (0.25 10.00 0.02 0.02) = 0.000% HA ALA 88 - HG2 PRO 58 23.94 +/- 0.51 0.000% * 0.0719% (0.75 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HG3 PRO 52 22.87 +/- 1.25 0.000% * 0.0545% (0.57 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HG2 PRO 58 26.35 +/- 0.39 0.000% * 0.1201% (0.12 10.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 PRO 52 20.62 +/- 1.65 0.001% * 0.0267% (0.28 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 PRO 52 22.02 +/- 1.68 0.000% * 0.0328% (0.34 1.00 0.02 0.02) = 0.000% QB SER 85 - HG2 PRO 58 23.51 +/- 0.59 0.000% * 0.0379% (0.39 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG3 PRO 52 21.95 +/- 1.07 0.000% * 0.0190% (0.20 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 PRO 52 30.65 +/- 1.75 0.000% * 0.1484% (0.15 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 PRO 52 27.12 +/- 1.62 0.000% * 0.0468% (0.49 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG2 PRO 58 26.47 +/- 0.81 0.000% * 0.0266% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.02 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 = 43.0: * O T HB2 CYS 53 - HA CYS 53 2.88 +/- 0.18 97.702% * 99.5207% (1.00 10.00 2.96 43.01) = 99.999% kept HD3 PRO 52 - HA CYS 53 6.20 +/- 0.04 1.038% * 0.0684% (0.69 1.00 0.02 50.76) = 0.001% HD2 PRO 58 - HA CYS 53 6.26 +/- 0.73 1.257% * 0.0524% (0.53 1.00 0.02 0.02) = 0.001% T HB3 SER 82 - HA CYS 53 20.17 +/- 0.95 0.001% * 0.1970% (0.20 10.00 0.02 0.02) = 0.000% HA VAL 83 - HA CYS 53 18.26 +/- 0.79 0.002% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA CYS 53 22.36 +/- 1.19 0.001% * 0.0761% (0.76 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HA CYS 53 25.70 +/- 0.69 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 = 3.23, residual support = 43.0: * O T HB3 CYS 53 - HA CYS 53 2.52 +/- 0.20 94.938% * 99.5685% (1.00 10.00 3.23 43.01) = 99.995% kept HD3 PRO 93 - HA CYS 53 4.75 +/- 0.47 2.636% * 0.0942% (0.95 1.00 0.02 0.02) = 0.003% QB PHE 55 - HA CYS 53 5.13 +/- 0.63 2.078% * 0.0864% (0.87 1.00 0.02 0.02) = 0.002% HB2 PHE 59 - HA CYS 53 7.45 +/- 1.19 0.224% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HA CYS 53 7.78 +/- 0.42 0.123% * 0.0987% (0.99 1.00 0.02 29.13) = 0.000% HD3 PRO 68 - HA CYS 53 20.36 +/- 1.29 0.000% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 3.22 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 = 43.0: * O T HA CYS 53 - HB2 CYS 53 2.88 +/- 0.18 99.992% * 98.9901% (1.00 10.00 2.96 43.01) = 100.000% kept HA ILE 19 - HB2 CYS 53 16.69 +/- 1.32 0.003% * 0.0888% (0.90 1.00 0.02 0.02) = 0.000% T HA GLU- 25 - HB2 CYS 53 23.27 +/- 0.75 0.000% * 0.6800% (0.69 10.00 0.02 0.02) = 0.000% T HA SER 82 - HB2 CYS 53 19.17 +/- 0.70 0.001% * 0.1734% (0.18 10.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 CYS 53 16.66 +/- 0.86 0.003% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA THR 26 - HB2 CYS 53 21.86 +/- 0.85 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 = 3.29, residual support = 43.0: * O T HB3 CYS 53 - HB2 CYS 53 1.75 +/- 0.00 99.277% * 99.5685% (1.00 10.00 3.29 43.01) = 99.999% kept HD3 PRO 93 - HB2 CYS 53 5.02 +/- 1.13 0.663% * 0.0942% (0.95 1.00 0.02 0.02) = 0.001% QB PHE 55 - HB2 CYS 53 6.76 +/- 0.48 0.033% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HB2 CYS 53 7.28 +/- 0.53 0.022% * 0.0987% (0.99 1.00 0.02 29.13) = 0.000% HB2 PHE 59 - HB2 CYS 53 9.69 +/- 1.37 0.005% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HB2 CYS 53 21.87 +/- 1.53 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 = 3.23, residual support = 43.0: * O T HA CYS 53 - HB3 CYS 53 2.52 +/- 0.20 99.995% * 99.7562% (1.00 10.00 3.23 43.01) = 100.000% kept HA ILE 19 - HB3 CYS 53 16.29 +/- 1.35 0.002% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB3 CYS 53 16.10 +/- 0.47 0.002% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA THR 26 - HB3 CYS 53 21.24 +/- 0.93 0.000% * 0.0486% (0.49 1.00 0.02 0.02) = 0.000% HA GLU- 25 - HB3 CYS 53 22.58 +/- 0.81 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HA SER 82 - HB3 CYS 53 18.51 +/- 0.71 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.42 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 = 3.29, residual support = 43.0: * O T HB2 CYS 53 - HB3 CYS 53 1.75 +/- 0.00 99.909% * 99.6975% (1.00 10.00 3.29 43.01) = 100.000% kept HD3 PRO 52 - HB3 CYS 53 6.08 +/- 0.70 0.073% * 0.0685% (0.69 1.00 0.02 50.76) = 0.000% HD2 PRO 58 - HB3 CYS 53 7.80 +/- 0.90 0.018% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HA VAL 83 - HB3 CYS 53 17.17 +/- 0.67 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HA GLN 30 - HB3 CYS 53 21.84 +/- 1.31 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB3 CYS 53 18.65 +/- 0.86 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HB3 CYS 53 26.15 +/- 0.83 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 = 4.87, residual support = 161.6: * O T HB2 ARG+ 54 - HA ARG+ 54 2.74 +/- 0.11 97.889% * 98.6035% (1.00 10.00 4.87 161.60) = 99.999% kept HB ILE 119 - HA LEU 115 5.69 +/- 0.55 1.626% * 0.0263% (0.27 1.00 0.02 8.09) = 0.000% HB2 PRO 93 - HA ARG+ 54 7.39 +/- 0.65 0.341% * 0.0855% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA LEU 115 8.80 +/- 0.33 0.094% * 0.0301% (0.30 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA LEU 115 14.63 +/- 0.67 0.004% * 0.3034% (0.31 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA LEU 115 10.40 +/- 0.62 0.035% * 0.0263% (0.27 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA ARG+ 54 16.07 +/- 0.78 0.003% * 0.0977% (0.99 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA ARG+ 54 15.85 +/- 0.71 0.003% * 0.0855% (0.87 1.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HA ARG+ 54 24.22 +/- 2.22 0.000% * 0.1521% (0.15 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA ARG+ 54 21.82 +/- 0.92 0.000% * 0.0855% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA LEU 115 19.35 +/- 0.73 0.001% * 0.0263% (0.27 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA ARG+ 54 22.35 +/- 1.35 0.000% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HA ARG+ 54 30.61 +/- 3.59 0.000% * 0.1727% (0.18 10.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA LEU 115 21.08 +/- 0.58 0.000% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA LEU 115 17.73 +/- 1.74 0.002% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HA LEU 115 25.16 +/- 1.30 0.000% * 0.0468% (0.05 10.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA LEU 115 21.24 +/- 1.10 0.000% * 0.0172% (0.17 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA ARG+ 54 22.69 +/- 1.18 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA ARG+ 54 30.52 +/- 0.83 0.000% * 0.0790% (0.80 1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HA LEU 115 31.66 +/- 3.25 0.000% * 0.0531% (0.05 10.00 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.16 A, kept. Peak 540 (1.86, 4.11, 59.18 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 4.74, residual support = 161.6: * O T HG2 ARG+ 54 - HA ARG+ 54 2.57 +/- 0.56 97.896% * 96.1276% (1.00 10.00 4.74 161.60) = 99.998% kept T HB3 PRO 52 - HA ARG+ 54 7.46 +/- 0.29 0.353% * 0.3608% (0.38 10.00 0.02 0.02) = 0.001% HB ILE 56 - HA ARG+ 54 6.22 +/- 0.46 0.938% * 0.0395% (0.41 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LEU 115 7.70 +/- 0.44 0.263% * 0.0295% (0.31 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA LEU 115 7.87 +/- 0.15 0.242% * 0.0247% (0.26 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LEU 115 11.31 +/- 1.40 0.034% * 0.1110% (0.12 10.00 0.02 0.02) = 0.000% HB ILE 56 - HA LEU 115 8.14 +/- 0.48 0.204% * 0.0122% (0.13 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HA LEU 115 15.26 +/- 1.23 0.008% * 0.2958% (0.31 10.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HA ARG+ 54 18.45 +/- 0.96 0.001% * 0.8338% (0.87 10.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HA LEU 115 16.88 +/- 2.77 0.003% * 0.2932% (0.30 10.00 0.02 0.02) = 0.000% HG LEU 123 - HA LEU 115 10.73 +/- 0.62 0.035% * 0.0111% (0.12 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HA ARG+ 54 22.80 +/- 1.37 0.000% * 0.9528% (0.99 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA ARG+ 54 16.79 +/- 0.57 0.002% * 0.0803% (0.84 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA ARG+ 54 17.64 +/- 1.04 0.002% * 0.0887% (0.92 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA LEU 115 14.69 +/- 0.41 0.006% * 0.0295% (0.31 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HA LEU 115 21.29 +/- 0.67 0.001% * 0.2566% (0.27 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA ARG+ 54 20.19 +/- 0.57 0.001% * 0.0959% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA ARG+ 54 23.31 +/- 0.87 0.000% * 0.0928% (0.97 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 115 14.44 +/- 0.57 0.006% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA ARG+ 54 20.29 +/- 1.00 0.001% * 0.0361% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA LEU 115 19.97 +/- 0.65 0.001% * 0.0285% (0.30 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA LEU 115 19.61 +/- 0.41 0.001% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA ARG+ 54 25.24 +/- 0.73 0.000% * 0.0959% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA ARG+ 54 21.78 +/- 0.88 0.000% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA ARG+ 54 23.98 +/- 0.95 0.000% * 0.0168% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA LEU 115 19.68 +/- 0.62 0.001% * 0.0046% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LEU 115 22.18 +/- 0.59 0.000% * 0.0082% (0.09 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ARG+ 54 30.95 +/- 0.76 0.000% * 0.0267% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 3 structures by 0.13 A, kept. Peak 541 (3.34, 4.11, 59.18 ppm): 12 chemical-shift based assignments, quality = 0.996, support = 4.5, residual support = 154.9: * T HD2 ARG+ 54 - HA ARG+ 54 3.53 +/- 0.75 72.650% * 73.7108% (1.00 10.00 4.53 161.60) = 95.322% kept HB3 CYS 53 - HA ARG+ 54 5.20 +/- 0.48 10.648% * 14.0871% (0.99 1.00 3.86 29.13) = 2.670% kept QB PHE 55 - HA ARG+ 54 5.13 +/- 0.07 9.620% * 11.7138% (0.80 1.00 3.97 2.44) = 2.006% kept HB2 PHE 59 - HA LEU 115 5.69 +/- 0.40 5.886% * 0.0119% (0.16 1.00 0.02 17.09) = 0.001% HD3 PRO 93 - HA ARG+ 54 8.73 +/- 0.72 0.535% * 0.0661% (0.90 1.00 0.02 0.02) = 0.001% HB2 PHE 59 - HA ARG+ 54 9.32 +/- 1.03 0.286% * 0.0388% (0.53 1.00 0.02 0.02) = 0.000% QB PHE 55 - HA LEU 115 9.38 +/- 0.60 0.253% * 0.0182% (0.25 1.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HA LEU 115 16.15 +/- 0.97 0.009% * 0.2268% (0.31 10.00 0.02 0.02) = 0.000% HD3 PRO 93 - HA LEU 115 12.23 +/- 0.52 0.054% * 0.0203% (0.28 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HA LEU 115 12.66 +/- 0.62 0.042% * 0.0225% (0.30 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA LEU 115 15.35 +/- 1.45 0.015% * 0.0197% (0.27 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA ARG+ 54 20.85 +/- 1.05 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 = 4.87, residual support = 161.6: * O T HA ARG+ 54 - HB2 ARG+ 54 2.74 +/- 0.11 99.972% * 98.5625% (1.00 10.00 4.87 161.60) = 100.000% kept T HA LEU 115 - HB2 ARG+ 54 14.63 +/- 0.67 0.005% * 0.5978% (0.61 10.00 0.02 0.02) = 0.000% HA ALA 34 - HB2 GLU- 14 14.25 +/- 2.11 0.009% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% T HA ARG+ 54 - HB2 GLU- 14 24.22 +/- 2.22 0.000% * 0.1449% (0.15 10.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 ARG+ 54 20.48 +/- 1.06 0.001% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 ARG+ 54 17.47 +/- 0.46 0.002% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB2 GLU- 14 17.42 +/- 2.77 0.003% * 0.0076% (0.08 1.00 0.02 0.02) = 0.000% HA ASN 28 - HB2 GLU- 14 17.31 +/- 1.81 0.002% * 0.0094% (0.10 1.00 0.02 0.02) = 0.000% T HA LEU 115 - HB2 GLU- 14 25.16 +/- 1.30 0.000% * 0.0879% (0.09 10.00 0.02 0.02) = 0.000% HA ALA 124 - HB2 ARG+ 54 27.45 +/- 1.32 0.000% * 0.0966% (0.98 1.00 0.02 0.02) = 0.000% HA ASN 28 - HB2 ARG+ 54 26.94 +/- 0.98 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG2 MET 11 20.91 +/- 4.25 0.001% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% T HA ARG+ 54 - HG2 MET 11 30.61 +/- 3.59 0.000% * 0.0953% (0.10 10.00 0.02 0.02) = 0.000% HA ALA 34 - HG2 MET 11 19.52 +/- 3.28 0.002% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG2 MET 11 23.00 +/- 3.83 0.001% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB2 GLU- 14 23.64 +/- 1.86 0.000% * 0.0142% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 34 - HB2 ARG+ 54 28.33 +/- 0.83 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% T HA LEU 115 - HG2 MET 11 31.66 +/- 3.25 0.000% * 0.0578% (0.06 10.00 0.02 0.02) = 0.000% HA ALA 124 - HG2 MET 11 28.06 +/- 4.67 0.000% * 0.0093% (0.09 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 ARG+ 54 29.74 +/- 1.70 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 GLU- 14 25.29 +/- 1.81 0.000% * 0.0094% (0.10 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 GLU- 14 22.66 +/- 2.68 0.000% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB2 ARG+ 54 34.58 +/- 0.81 0.000% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG2 MET 11 31.52 +/- 3.60 0.000% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HG2 MET 11 28.03 +/- 3.32 0.000% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 GLU- 14 29.65 +/- 1.23 0.000% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HG2 MET 11 35.91 +/- 3.46 0.000% * 0.0017% (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 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 = 1.0, support = 4.93, residual support = 161.6: * O T HD2 ARG+ 54 - HB2 ARG+ 54 2.39 +/- 0.19 95.857% * 97.3460% (1.00 10.00 4.93 161.60) = 99.996% kept QB PHE 55 - HB2 ARG+ 54 4.31 +/- 0.51 3.870% * 0.0779% (0.80 1.00 0.02 2.44) = 0.003% T HD3 PRO 93 - HB2 ARG+ 54 9.63 +/- 0.64 0.030% * 0.8730% (0.90 10.00 0.02 0.02) = 0.000% HB3 CYS 53 - HB2 ARG+ 54 6.90 +/- 0.66 0.224% * 0.0965% (0.99 1.00 0.02 29.13) = 0.000% HB2 PHE 59 - HB2 ARG+ 54 10.85 +/- 1.07 0.013% * 0.0512% (0.53 1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HG2 MET 11 20.21 +/- 3.99 0.003% * 0.0816% (0.08 10.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HB2 GLU- 14 15.19 +/- 1.14 0.002% * 0.1242% (0.13 10.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HB2 ARG+ 54 22.59 +/- 1.28 0.000% * 0.8444% (0.87 10.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HB2 GLU- 14 26.33 +/- 3.05 0.000% * 0.1432% (0.15 10.00 0.02 0.02) = 0.000% T HD3 PRO 93 - HB2 GLU- 14 27.05 +/- 2.14 0.000% * 0.1284% (0.13 10.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG2 MET 11 32.47 +/- 3.56 0.000% * 0.0941% (0.10 10.00 0.02 0.02) = 0.000% HB3 CYS 53 - HB2 GLU- 14 24.09 +/- 2.46 0.000% * 0.0142% (0.15 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HB2 GLU- 14 21.37 +/- 1.71 0.000% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% T HD3 PRO 93 - HG2 MET 11 33.86 +/- 3.23 0.000% * 0.0844% (0.09 10.00 0.02 0.02) = 0.000% QB PHE 55 - HB2 GLU- 14 24.49 +/- 1.69 0.000% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 MET 11 27.99 +/- 3.27 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% QB PHE 55 - HG2 MET 11 30.23 +/- 3.17 0.000% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HG2 MET 11 30.83 +/- 3.33 0.000% * 0.0093% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 3.91 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 = 4.53, residual support = 161.6: * T HA ARG+ 54 - HD2 ARG+ 54 3.53 +/- 0.75 99.969% * 99.0328% (1.00 10.00 4.53 161.60) = 100.000% kept T HA LEU 115 - HD2 ARG+ 54 16.15 +/- 0.97 0.018% * 0.6007% (0.61 10.00 0.02 0.02) = 0.000% HA LYS+ 81 - HD2 ARG+ 54 21.17 +/- 1.13 0.004% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HD2 ARG+ 54 19.10 +/- 0.56 0.007% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HA ALA 124 - HD2 ARG+ 54 28.34 +/- 1.81 0.001% * 0.0971% (0.98 1.00 0.02 0.02) = 0.000% HA ASN 28 - HD2 ARG+ 54 27.62 +/- 1.67 0.001% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 34 - HD2 ARG+ 54 29.00 +/- 1.57 0.000% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HD2 ARG+ 54 30.84 +/- 1.92 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HD2 ARG+ 54 35.24 +/- 1.59 0.000% * 0.0521% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.04 A, kept. Peak 551 (2.05, 3.34, 43.59 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.93, residual support = 161.6: * O T HB2 ARG+ 54 - HD2 ARG+ 54 2.39 +/- 0.19 99.981% * 97.9068% (1.00 10.00 4.93 161.60) = 100.000% kept T HB2 PRO 93 - HD2 ARG+ 54 10.37 +/- 0.67 0.017% * 0.8493% (0.87 10.00 0.02 0.02) = 0.000% HB ILE 119 - HD2 ARG+ 54 18.00 +/- 1.18 0.001% * 0.0849% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 108 - HD2 ARG+ 54 18.74 +/- 0.75 0.000% * 0.0970% (0.99 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD2 ARG+ 54 25.18 +/- 2.01 0.000% * 0.5543% (0.57 10.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HD2 ARG+ 54 26.33 +/- 3.05 0.000% * 0.1511% (0.15 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD2 ARG+ 54 24.76 +/- 1.76 0.000% * 0.0849% (0.87 1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HD2 ARG+ 54 32.47 +/- 3.56 0.000% * 0.1715% (0.18 10.00 0.02 0.02) = 0.000% HB3 PRO 68 - HD2 ARG+ 54 24.89 +/- 1.95 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD2 ARG+ 54 33.60 +/- 1.25 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 = 4.74, residual support = 161.6: * O T HG2 ARG+ 54 - HD2 ARG+ 54 2.79 +/- 0.18 99.775% * 97.2335% (1.00 10.00 4.74 161.60) = 100.000% kept T HB3 PRO 52 - HD2 ARG+ 54 9.04 +/- 0.75 0.116% * 0.3649% (0.38 10.00 0.02 0.02) = 0.000% HB ILE 56 - HD2 ARG+ 54 8.93 +/- 0.69 0.105% * 0.0400% (0.41 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HD2 ARG+ 54 20.47 +/- 1.04 0.001% * 0.8434% (0.87 10.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HD2 ARG+ 54 25.05 +/- 2.22 0.000% * 0.9637% (0.99 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 ARG+ 54 19.73 +/- 1.14 0.001% * 0.0898% (0.92 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HD2 ARG+ 54 19.37 +/- 0.65 0.001% * 0.0812% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 ARG+ 54 22.99 +/- 0.94 0.000% * 0.0970% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HD2 ARG+ 54 25.90 +/- 1.54 0.000% * 0.0938% (0.97 1.00 0.02 0.02) = 0.000% HG LEU 123 - HD2 ARG+ 54 22.29 +/- 1.49 0.000% * 0.0365% (0.38 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD2 ARG+ 54 28.27 +/- 1.07 0.000% * 0.0970% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HD2 ARG+ 54 24.74 +/- 1.71 0.000% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 ARG+ 54 27.08 +/- 1.30 0.000% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD2 ARG+ 54 33.93 +/- 1.41 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 = 3.28, residual support = 19.2: * O T QB PHE 55 - HA PHE 55 2.41 +/- 0.15 99.075% * 99.2105% (1.00 10.00 3.28 19.23) = 99.999% kept HD2 ARG+ 54 - HA PHE 55 5.74 +/- 0.44 0.683% * 0.0794% (0.80 1.00 0.02 2.44) = 0.001% HB2 PHE 59 - HA PHE 55 7.72 +/- 0.88 0.115% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HA PHE 55 8.01 +/- 0.32 0.083% * 0.0861% (0.87 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HA PHE 55 10.21 +/- 0.54 0.020% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% T QB PHE 55 - HA VAL 42 16.37 +/- 0.45 0.001% * 0.2335% (0.24 10.00 0.02 0.02) = 0.000% HB2 PHE 59 - HA VAL 42 10.90 +/- 0.47 0.013% * 0.0209% (0.21 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA VAL 42 12.69 +/- 1.27 0.007% * 0.0231% (0.23 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA PHE 55 19.58 +/- 1.36 0.000% * 0.0983% (0.99 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HA VAL 42 15.78 +/- 0.85 0.001% * 0.0203% (0.20 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HA VAL 42 16.05 +/- 0.34 0.001% * 0.0229% (0.23 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HA VAL 42 21.37 +/- 1.20 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 = 3.28, residual support = 19.2: * O T HA PHE 55 - QB PHE 55 2.41 +/- 0.15 98.570% * 99.2581% (1.00 10.00 3.28 19.23) = 99.999% kept HA ALA 110 - QB PHE 55 5.83 +/- 1.06 1.428% * 0.0861% (0.87 1.00 0.02 0.51) = 0.001% T HA VAL 42 - QB PHE 55 16.37 +/- 0.45 0.001% * 0.5620% (0.57 10.00 0.02 0.02) = 0.000% HA GLN 90 - QB PHE 55 16.33 +/- 1.01 0.001% * 0.0939% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.04 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 = 4.45, residual support = 117.6: * O T HB ILE 56 - HA ILE 56 2.76 +/- 0.10 98.824% * 98.8500% (1.00 10.00 4.45 117.61) = 99.995% kept T HB3 PRO 58 - HA ILE 56 6.02 +/- 0.23 0.944% * 0.4812% (0.49 10.00 0.02 0.02) = 0.005% HG2 ARG+ 54 - HA ILE 56 8.30 +/- 0.87 0.175% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA ILE 56 11.09 +/- 1.13 0.031% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA ILE 56 12.30 +/- 0.85 0.014% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA ILE 56 14.19 +/- 0.88 0.006% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA ILE 56 18.09 +/- 0.90 0.001% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA ILE 56 19.51 +/- 0.92 0.001% * 0.0718% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA ILE 56 19.99 +/- 0.95 0.001% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA ILE 56 18.75 +/- 1.79 0.001% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA ILE 56 21.10 +/- 0.74 0.001% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA ILE 56 20.20 +/- 1.11 0.001% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ILE 56 26.40 +/- 0.75 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 = 4.65, residual support = 117.6: * O QG2 ILE 56 - HA ILE 56 3.00 +/- 0.18 99.904% * 93.7597% (1.00 1.00 4.65 117.61) = 100.000% kept QB ALA 91 - HA ILE 56 12.23 +/- 0.55 0.024% * 0.2927% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ILE 56 10.95 +/- 1.21 0.060% * 0.0798% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 34 - HA ILE 56 17.45 +/- 0.68 0.003% * 0.3813% (0.95 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA ILE 56 17.34 +/- 0.68 0.003% * 0.2927% (0.73 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HA ILE 56 21.98 +/- 1.00 0.001% * 0.8975% (0.22 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HA ILE 56 28.37 +/- 0.77 0.000% * 3.8135% (0.95 10.00 0.02 0.02) = 0.000% QG2 THR 23 - HA ILE 56 19.54 +/- 0.80 0.001% * 0.2608% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA ILE 56 18.37 +/- 0.80 0.002% * 0.1513% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 56 19.53 +/- 1.19 0.002% * 0.0706% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.85 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 = 117.6: * O T QG1 ILE 56 - HA ILE 56 2.62 +/- 0.20 99.957% * 97.9351% (1.00 10.00 3.76 117.61) = 100.000% kept T QD LYS+ 106 - HA ILE 56 14.00 +/- 1.28 0.005% * 0.4767% (0.49 10.00 0.02 0.02) = 0.000% HB3 MET 92 - HA ILE 56 10.37 +/- 0.98 0.032% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 99 - HA ILE 56 20.61 +/- 1.25 0.000% * 0.9600% (0.98 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HA ILE 56 19.38 +/- 0.85 0.001% * 0.5153% (0.53 10.00 0.02 0.02) = 0.000% HB ILE 89 - HA ILE 56 15.95 +/- 0.99 0.002% * 0.0634% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA ILE 56 15.15 +/- 0.91 0.003% * 0.0302% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.02 A, kept. Peak 563 (4.38, 1.88, 41.57 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.45, residual support = 117.6: * O T HA ILE 56 - HB ILE 56 2.76 +/- 0.10 99.817% * 98.4172% (1.00 10.00 4.45 117.61) = 100.000% kept T HA PRO 58 - HB ILE 56 8.23 +/- 0.58 0.156% * 0.2736% (0.28 10.00 0.02 0.02) = 0.000% HA ASP- 113 - HB ILE 56 11.05 +/- 0.49 0.025% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% T HA LEU 123 - HB ILE 56 18.44 +/- 0.71 0.001% * 0.9647% (0.98 10.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB ILE 56 21.17 +/- 0.33 0.000% * 0.0931% (0.95 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB ILE 56 20.50 +/- 0.34 0.001% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB ILE 56 25.82 +/- 0.47 0.000% * 0.0982% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB ILE 56 21.73 +/- 0.63 0.000% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HA SER 13 - HB ILE 56 27.17 +/- 1.45 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 = 5.47, residual support = 117.6: * O T QG2 ILE 56 - HB ILE 56 2.11 +/- 0.02 99.984% * 98.4757% (1.00 10.00 5.47 117.61) = 100.000% kept QB ALA 91 - HB ILE 56 10.25 +/- 0.80 0.008% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB ILE 56 10.69 +/- 0.96 0.007% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 34 - HB ILE 56 17.94 +/- 0.30 0.000% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HB ILE 56 18.36 +/- 0.49 0.000% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HB ILE 56 22.86 +/- 0.82 0.000% * 0.2192% (0.22 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HB ILE 56 29.19 +/- 0.41 0.000% * 0.9315% (0.95 10.00 0.02 0.02) = 0.000% QG2 THR 23 - HB ILE 56 18.85 +/- 0.80 0.000% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB ILE 56 19.17 +/- 0.56 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB ILE 56 20.27 +/- 0.90 0.000% * 0.0172% (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 566 (1.72, 1.88, 41.57 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.49, residual support = 117.6: * O T QG1 ILE 56 - HB ILE 56 2.30 +/- 0.07 99.901% * 98.7886% (1.00 10.00 4.49 117.61) = 100.000% kept HB3 MET 92 - HB ILE 56 7.89 +/- 1.23 0.093% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - HB ILE 56 13.55 +/- 1.04 0.003% * 0.4809% (0.49 10.00 0.02 0.02) = 0.000% HB ILE 89 - HB ILE 56 14.07 +/- 1.17 0.002% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HB ILE 56 20.26 +/- 0.55 0.000% * 0.5197% (0.53 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB ILE 56 15.22 +/- 0.60 0.001% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB ILE 56 21.35 +/- 0.77 0.000% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 2.70 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 = 5.47, residual support = 117.6: * O T HB ILE 56 - QG2 ILE 56 2.11 +/- 0.02 99.667% * 98.4311% (1.00 10.00 5.47 117.61) = 100.000% kept HB2 MET 92 - QG2 ILE 56 6.95 +/- 0.89 0.109% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 ILE 56 6.60 +/- 0.51 0.127% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG2 ILE 56 7.12 +/- 0.28 0.070% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QG2 ILE 56 9.21 +/- 0.65 0.016% * 0.0752% (0.76 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 ILE 56 12.41 +/- 1.10 0.003% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG2 ILE 56 11.74 +/- 0.44 0.003% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 ILE 56 13.73 +/- 1.24 0.001% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - QG2 ILE 56 21.44 +/- 0.56 0.000% * 0.9499% (0.97 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG2 ILE 56 14.96 +/- 1.12 0.001% * 0.0822% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QG2 ILE 56 16.52 +/- 0.76 0.000% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG2 ILE 56 15.70 +/- 0.82 0.001% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 ILE 56 16.41 +/- 1.43 0.001% * 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 = 4.65, residual support = 117.6: * O T QG1 ILE 56 - QG2 ILE 56 2.12 +/- 0.10 99.811% * 98.7886% (1.00 10.00 4.65 117.61) = 100.000% kept HB3 MET 92 - QG2 ILE 56 6.44 +/- 0.87 0.169% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QG2 ILE 56 10.76 +/- 0.94 0.007% * 0.4809% (0.49 10.00 0.02 0.02) = 0.000% HB ILE 89 - QG2 ILE 56 10.54 +/- 1.22 0.007% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - QG2 ILE 56 16.05 +/- 0.55 0.001% * 0.5197% (0.53 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - QG2 ILE 56 10.87 +/- 1.12 0.006% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QG2 ILE 56 16.76 +/- 0.91 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 = 117.6: * O T HA ILE 56 - QG1 ILE 56 2.62 +/- 0.20 99.574% * 98.1263% (1.00 10.00 3.76 117.61) = 99.999% kept T HA ASP- 113 - QG1 ILE 56 8.96 +/- 0.37 0.066% * 0.6348% (0.65 10.00 0.02 0.02) = 0.000% HA PRO 58 - QG1 ILE 56 7.20 +/- 0.61 0.352% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% T HA LYS+ 99 - QG1 ILE 56 16.88 +/- 0.42 0.001% * 0.9282% (0.95 10.00 0.02 0.02) = 0.000% HA LEU 123 - QG1 ILE 56 14.72 +/- 0.50 0.003% * 0.0962% (0.98 1.00 0.02 0.02) = 0.000% HA LEU 40 - QG1 ILE 56 16.35 +/- 0.42 0.002% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HA ASN 35 - QG1 ILE 56 21.28 +/- 0.58 0.000% * 0.0979% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QG1 ILE 56 18.48 +/- 0.45 0.001% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HA SER 13 - QG1 ILE 56 23.59 +/- 1.12 0.000% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.01 A, kept. Peak 574 (1.88, 1.72, 31.79 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 4.49, residual support = 117.6: * O T HB ILE 56 - QG1 ILE 56 2.30 +/- 0.07 99.682% * 98.6066% (1.00 10.00 4.49 117.61) = 100.000% kept T QB LYS+ 106 - QG1 ILE 56 8.86 +/- 0.65 0.034% * 0.7536% (0.76 10.00 0.02 0.02) = 0.000% HB2 MET 92 - QG1 ILE 56 7.68 +/- 1.12 0.119% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG1 ILE 56 7.53 +/- 0.65 0.107% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG1 ILE 56 8.75 +/- 0.87 0.044% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG1 ILE 56 11.07 +/- 0.53 0.009% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG1 ILE 56 14.17 +/- 0.70 0.002% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QG1 ILE 56 15.99 +/- 0.64 0.001% * 0.0716% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG1 ILE 56 16.82 +/- 0.51 0.001% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG1 ILE 56 15.84 +/- 0.81 0.001% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG1 ILE 56 17.05 +/- 1.94 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QG1 ILE 56 18.10 +/- 0.46 0.000% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG1 ILE 56 22.44 +/- 0.43 0.000% * 0.0952% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.71 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 = 4.65, residual support = 117.6: * O T QG2 ILE 56 - QG1 ILE 56 2.12 +/- 0.10 99.961% * 98.4757% (1.00 10.00 4.65 117.61) = 100.000% kept QB ALA 91 - QG1 ILE 56 9.37 +/- 0.79 0.015% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - QG1 ILE 56 9.29 +/- 0.90 0.020% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 34 - QG1 ILE 56 14.61 +/- 0.39 0.001% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% QG2 THR 39 - QG1 ILE 56 14.96 +/- 0.40 0.001% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QG1 ILE 56 18.36 +/- 0.73 0.000% * 0.2192% (0.22 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QG1 ILE 56 24.18 +/- 0.46 0.000% * 0.9315% (0.95 10.00 0.02 0.02) = 0.000% QG2 THR 23 - QG1 ILE 56 16.70 +/- 0.55 0.000% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QG1 ILE 56 16.27 +/- 0.44 0.001% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 71 - QG1 ILE 56 16.62 +/- 0.82 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 = 0.924, support = 6.55, residual support = 139.5: * O T HA PRO 58 - HD2 PRO 58 3.79 +/- 0.00 44.879% * 96.8408% (0.95 10.00 6.70 144.14) = 96.773% kept HA ILE 56 - HD2 PRO 58 3.66 +/- 0.38 54.973% * 2.6365% (0.26 1.00 1.96 0.02) = 3.227% kept HA THR 46 - HD2 PRO 58 10.46 +/- 0.85 0.116% * 0.0587% (0.57 1.00 0.02 0.02) = 0.000% HA GLN 17 - HD2 PRO 58 13.87 +/- 0.74 0.020% * 0.0510% (0.50 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HD2 PRO 58 19.25 +/- 0.54 0.003% * 0.0966% (0.94 1.00 0.02 0.02) = 0.000% HA LEU 123 - HD2 PRO 58 17.25 +/- 0.59 0.005% * 0.0363% (0.36 1.00 0.02 0.02) = 0.000% HA LEU 40 - HD2 PRO 58 20.99 +/- 0.35 0.002% * 0.0935% (0.91 1.00 0.02 0.02) = 0.000% HA SER 13 - HD2 PRO 58 24.40 +/- 1.45 0.001% * 0.0966% (0.94 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HD2 PRO 58 22.16 +/- 0.34 0.001% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HA SER 37 - HD2 PRO 58 28.00 +/- 0.43 0.000% * 0.0510% (0.50 1.00 0.02 0.02) = 0.000% HA ASN 35 - HD2 PRO 58 26.51 +/- 0.40 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 = 144.1: * O T HB2 PRO 58 - HD2 PRO 58 3.95 +/- 0.27 99.343% * 99.3830% (0.95 10.00 6.62 144.14) = 100.000% kept HB2 GLN 116 - HD2 PRO 58 10.57 +/- 0.69 0.293% * 0.0563% (0.54 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HD2 PRO 58 10.45 +/- 0.81 0.345% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HD2 PRO 58 16.95 +/- 0.49 0.017% * 0.0722% (0.69 1.00 0.02 0.02) = 0.000% T HB2 GLU- 100 - HD2 PRO 58 26.98 +/- 0.59 0.001% * 0.4456% (0.42 10.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HD2 PRO 58 28.48 +/- 0.74 0.001% * 0.0276% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.08 A, kept. Peak 585 (1.89, 3.81, 50.93 ppm): 12 chemical-shift based assignments, quality = 0.79, support = 6.99, residual support = 144.1: * O T HB3 PRO 58 - HD2 PRO 58 3.71 +/- 0.27 85.150% * 97.3078% (0.79 10.00 6.99 144.14) = 99.985% kept HB ILE 56 - HD2 PRO 58 5.36 +/- 0.44 11.936% * 0.0973% (0.79 1.00 0.02 0.02) = 0.014% HG2 ARG+ 54 - HD2 PRO 58 7.10 +/- 0.98 2.831% * 0.0180% (0.15 1.00 0.02 0.02) = 0.001% HB2 MET 92 - HD2 PRO 58 13.70 +/- 1.07 0.039% * 0.1124% (0.91 1.00 0.02 0.02) = 0.000% T HB3 GLN 30 - HD2 PRO 58 20.39 +/- 0.52 0.003% * 1.1650% (0.95 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HD2 PRO 58 15.09 +/- 0.40 0.020% * 0.0479% (0.39 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - HD2 PRO 58 27.57 +/- 0.47 0.001% * 1.1020% (0.89 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 PRO 58 16.81 +/- 0.25 0.010% * 0.0204% (0.17 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HD2 PRO 58 20.44 +/- 0.77 0.003% * 0.0437% (0.36 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 PRO 58 20.04 +/- 0.75 0.004% * 0.0360% (0.29 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HD2 PRO 58 21.30 +/- 0.42 0.002% * 0.0290% (0.24 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HD2 PRO 58 28.70 +/- 3.78 0.001% * 0.0204% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 6 structures by 0.32 A, kept. Peak 586 (2.08, 3.81, 50.93 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 6.62, residual support = 144.1: * O T HG2 PRO 58 - HD2 PRO 58 2.91 +/- 0.00 99.764% * 98.7160% (0.95 10.00 6.62 144.14) = 100.000% kept T HG3 PRO 52 - HD2 PRO 58 11.01 +/- 0.94 0.039% * 0.9872% (0.95 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HD2 PRO 58 8.34 +/- 0.50 0.195% * 0.0305% (0.29 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HD2 PRO 58 22.23 +/- 1.85 0.001% * 0.0978% (0.94 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HD2 PRO 58 18.80 +/- 0.97 0.001% * 0.0370% (0.36 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HD2 PRO 58 28.64 +/- 3.60 0.000% * 0.0968% (0.93 1.00 0.02 0.02) = 0.000% QB GLN 32 - HD2 PRO 58 24.10 +/- 0.49 0.000% * 0.0195% (0.19 1.00 0.02 0.02) = 0.000% HB VAL 24 - HD2 PRO 58 24.39 +/- 1.09 0.000% * 0.0152% (0.15 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 = 144.1: * O T HB2 PRO 58 - HA PRO 58 2.60 +/- 0.20 99.971% * 99.2784% (1.00 10.00 5.98 144.14) = 100.000% kept T HB2 GLN 116 - HA PRO 58 10.89 +/- 0.84 0.021% * 0.5621% (0.57 10.00 0.02 0.02) = 0.000% HB3 PHE 97 - HA PRO 58 15.80 +/- 0.45 0.002% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA PRO 58 13.76 +/- 0.80 0.005% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HA PRO 58 25.09 +/- 0.58 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA PRO 58 27.68 +/- 0.68 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 = 6.19, residual support = 144.1: * O T HB3 PRO 58 - HA PRO 58 2.43 +/- 0.20 99.855% * 98.4544% (0.84 10.00 6.19 144.14) = 99.999% kept T HB ILE 56 - HA PRO 58 8.23 +/- 0.58 0.116% * 0.9845% (0.84 10.00 0.02 0.02) = 0.001% HG2 ARG+ 54 - HA PRO 58 10.36 +/- 1.05 0.023% * 0.0182% (0.15 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA PRO 58 16.22 +/- 0.94 0.001% * 0.1138% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA PRO 58 15.40 +/- 0.36 0.002% * 0.0485% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA PRO 58 18.79 +/- 0.58 0.001% * 0.1179% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA PRO 58 15.99 +/- 0.29 0.001% * 0.0206% (0.18 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA PRO 58 19.21 +/- 0.51 0.000% * 0.0294% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA PRO 58 25.13 +/- 0.57 0.000% * 0.1115% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA PRO 58 21.61 +/- 0.66 0.000% * 0.0442% (0.38 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA PRO 58 22.31 +/- 0.57 0.000% * 0.0364% (0.31 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA PRO 58 25.78 +/- 3.78 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 = 144.1: * O T HG2 PRO 58 - HA PRO 58 3.97 +/- 0.00 99.631% * 98.7160% (1.00 10.00 5.98 144.14) = 99.999% kept T HG3 PRO 52 - HA PRO 58 14.39 +/- 0.99 0.048% * 0.9872% (1.00 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA PRO 58 10.67 +/- 0.29 0.270% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA PRO 58 15.32 +/- 1.08 0.034% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HA PRO 58 19.35 +/- 1.73 0.009% * 0.0978% (0.99 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HA PRO 58 25.68 +/- 3.65 0.003% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% QB GLN 32 - HA PRO 58 22.50 +/- 0.48 0.003% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 24 - HA PRO 58 24.29 +/- 0.94 0.002% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.30 A, kept. Peak 592 (3.81, 4.41, 66.06 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.7, residual support = 144.1: * O T HD2 PRO 58 - HA PRO 58 3.79 +/- 0.00 99.740% * 98.5403% (0.95 10.00 6.70 144.14) = 100.000% kept HB2 CYS 53 - HA PRO 58 10.63 +/- 1.07 0.255% * 0.0355% (0.34 1.00 0.02 0.02) = 0.000% T HA GLU- 100 - HA PRO 58 23.75 +/- 0.57 0.002% * 1.0325% (0.99 10.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HA PRO 58 24.20 +/- 0.47 0.001% * 0.2896% (0.28 10.00 0.02 0.02) = 0.000% HA VAL 83 - HA PRO 58 22.74 +/- 0.60 0.002% * 0.1021% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.12 A, kept. Peak 593 (4.41, 2.35, 31.07 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 144.1: * O T HA PRO 58 - HB2 PRO 58 2.60 +/- 0.20 98.929% * 99.4356% (1.00 10.00 5.98 144.14) = 100.000% kept HA ILE 56 - HB2 PRO 58 5.76 +/- 0.33 1.049% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB2 PRO 58 12.55 +/- 0.68 0.009% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 PRO 58 13.62 +/- 0.77 0.006% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 PRO 58 14.28 +/- 1.03 0.005% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB2 PRO 58 18.12 +/- 0.53 0.001% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB2 PRO 58 19.83 +/- 0.66 0.001% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 PRO 58 23.38 +/- 1.44 0.000% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 PRO 58 21.13 +/- 0.61 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 PRO 58 26.71 +/- 0.56 0.000% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB2 PRO 58 25.84 +/- 0.61 0.000% * 0.0248% (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 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 = 4.2, residual support = 144.1: * O T HB3 PRO 58 - HB2 PRO 58 1.75 +/- 0.00 99.985% * 98.9371% (0.84 10.00 4.20 144.14) = 100.000% kept HB ILE 56 - HB2 PRO 58 8.21 +/- 0.56 0.011% * 0.0989% (0.84 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 PRO 58 10.75 +/- 1.18 0.003% * 0.0183% (0.15 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 PRO 58 16.62 +/- 1.10 0.000% * 0.1143% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 PRO 58 15.64 +/- 0.73 0.000% * 0.0487% (0.41 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HB2 PRO 58 23.06 +/- 0.64 0.000% * 0.4446% (0.38 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 PRO 58 20.83 +/- 0.60 0.000% * 0.1184% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 PRO 58 15.97 +/- 0.97 0.000% * 0.0207% (0.18 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 PRO 58 20.89 +/- 0.60 0.000% * 0.0295% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 PRO 58 26.19 +/- 0.66 0.000% * 0.1120% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 PRO 58 23.22 +/- 0.63 0.000% * 0.0366% (0.31 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB2 PRO 58 27.71 +/- 4.07 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 = 144.1: * O T HG2 PRO 58 - HB2 PRO 58 2.50 +/- 0.30 99.981% * 98.7160% (1.00 10.00 4.00 144.14) = 100.000% kept T HG3 PRO 52 - HB2 PRO 58 14.35 +/- 1.00 0.004% * 0.9872% (1.00 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB2 PRO 58 11.47 +/- 0.41 0.013% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HB2 PRO 58 16.22 +/- 1.13 0.001% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HB2 PRO 58 21.52 +/- 1.64 0.000% * 0.0978% (0.99 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HB2 PRO 58 27.59 +/- 3.96 0.000% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% QB GLN 32 - HB2 PRO 58 24.20 +/- 0.56 0.000% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 24 - HB2 PRO 58 26.27 +/- 0.94 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.04 A, kept. Peak 597 (3.81, 2.35, 31.07 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.62, residual support = 144.1: * O T HD2 PRO 58 - HB2 PRO 58 3.95 +/- 0.27 99.793% * 98.5403% (0.95 10.00 6.62 144.14) = 100.000% kept HB2 CYS 53 - HB2 PRO 58 11.47 +/- 0.82 0.202% * 0.0355% (0.34 1.00 0.02 0.02) = 0.000% T HA GLU- 100 - HB2 PRO 58 24.83 +/- 0.58 0.002% * 1.0325% (0.99 10.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HB2 PRO 58 25.43 +/- 0.57 0.002% * 0.2896% (0.28 10.00 0.02 0.02) = 0.000% HA VAL 83 - HB2 PRO 58 24.33 +/- 0.60 0.002% * 0.1021% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.17 A, kept. Peak 598 (4.41, 1.89, 31.07 ppm): 11 chemical-shift based assignments, quality = 0.835, support = 6.19, residual support = 144.1: * O T HA PRO 58 - HB3 PRO 58 2.43 +/- 0.20 99.449% * 99.1888% (0.84 10.00 6.19 144.14) = 99.998% kept T HA ILE 56 - HB3 PRO 58 6.02 +/- 0.23 0.537% * 0.2758% (0.23 10.00 0.02 0.02) = 0.002% HA GLN 17 - HB3 PRO 58 12.49 +/- 0.74 0.006% * 0.0522% (0.44 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 PRO 58 13.60 +/- 0.86 0.004% * 0.0602% (0.51 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB3 PRO 58 14.88 +/- 0.85 0.003% * 0.0372% (0.31 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB3 PRO 58 18.15 +/- 0.62 0.001% * 0.0990% (0.83 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 PRO 58 20.34 +/- 0.62 0.000% * 0.0957% (0.81 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 PRO 58 23.32 +/- 1.45 0.000% * 0.0990% (0.83 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 PRO 58 21.67 +/- 0.65 0.000% * 0.0153% (0.13 1.00 0.02 0.02) = 0.000% HA SER 37 - HB3 PRO 58 27.08 +/- 0.68 0.000% * 0.0522% (0.44 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB3 PRO 58 26.27 +/- 0.56 0.000% * 0.0247% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.16 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 = 4.2, residual support = 144.1: * O T HB2 PRO 58 - HB3 PRO 58 1.75 +/- 0.00 99.994% * 99.1367% (0.84 10.00 4.20 144.14) = 100.000% kept HB2 GLN 116 - HB3 PRO 58 9.74 +/- 1.33 0.005% * 0.0561% (0.47 1.00 0.02 0.02) = 0.000% T HB3 PHE 97 - HB3 PRO 58 16.82 +/- 0.71 0.000% * 0.7199% (0.61 10.00 0.02 0.02) = 0.000% HG2 PRO 52 - HB3 PRO 58 13.82 +/- 0.84 0.000% * 0.0153% (0.13 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HB3 PRO 58 26.50 +/- 0.83 0.000% * 0.0444% (0.37 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HB3 PRO 58 29.94 +/- 0.66 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 = 4.2, residual support = 144.1: * O T HG2 PRO 58 - HB3 PRO 58 2.76 +/- 0.30 99.966% * 97.0168% (0.84 10.00 4.20 144.14) = 100.000% kept T HG3 PRO 52 - HB3 PRO 58 14.31 +/- 0.94 0.007% * 0.9702% (0.84 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB3 PRO 58 11.54 +/- 0.44 0.023% * 0.0299% (0.26 1.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HB3 PRO 58 21.42 +/- 1.73 0.001% * 0.9616% (0.83 10.00 0.02 0.02) = 0.000% T HG2 MET 11 - HB3 PRO 58 27.57 +/- 3.82 0.000% * 0.9510% (0.82 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - HB3 PRO 58 16.52 +/- 0.97 0.003% * 0.0364% (0.31 1.00 0.02 0.02) = 0.000% QB GLN 32 - HB3 PRO 58 24.43 +/- 0.43 0.000% * 0.0192% (0.17 1.00 0.02 0.02) = 0.000% HB VAL 24 - HB3 PRO 58 26.38 +/- 0.97 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 = 6.99, residual support = 144.1: * O T HD2 PRO 58 - HB3 PRO 58 3.71 +/- 0.27 99.858% * 98.5403% (0.79 10.00 6.99 144.14) = 100.000% kept HB2 CYS 53 - HB3 PRO 58 11.31 +/- 1.06 0.139% * 0.0355% (0.28 1.00 0.02 0.02) = 0.000% T HA GLU- 100 - HB3 PRO 58 25.34 +/- 0.75 0.001% * 1.0325% (0.83 10.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HB3 PRO 58 25.89 +/- 0.64 0.001% * 0.2896% (0.23 10.00 0.02 0.02) = 0.000% HA VAL 83 - HB3 PRO 58 24.52 +/- 0.60 0.001% * 0.1021% (0.82 1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.11 A, kept. Peak 603 (4.41, 2.08, 28.60 ppm): 22 chemical-shift based assignments, quality = 0.991, support = 5.91, residual support = 142.4: * O T HA PRO 58 - HG2 PRO 58 3.97 +/- 0.00 40.697% * 97.3974% (1.00 10.00 5.98 144.14) = 98.785% kept HA ILE 56 - HG2 PRO 58 3.75 +/- 0.21 57.922% * 0.8407% (0.28 1.00 0.62 0.02) = 1.214% kept HA THR 46 - HG3 PRO 52 8.36 +/- 1.52 0.966% * 0.0478% (0.49 1.00 0.02 0.02) = 0.001% T HA PRO 58 - HG3 PRO 52 14.39 +/- 0.99 0.019% * 0.7885% (0.81 10.00 0.02 0.02) = 0.000% HA ILE 56 - HG3 PRO 52 9.23 +/- 0.99 0.303% * 0.0219% (0.23 1.00 0.02 0.02) = 0.000% HA THR 46 - HG2 PRO 58 12.41 +/- 0.83 0.047% * 0.0591% (0.61 1.00 0.02 0.02) = 0.000% HA GLN 17 - HG2 PRO 58 14.29 +/- 0.66 0.020% * 0.0512% (0.53 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG2 PRO 58 15.17 +/- 0.60 0.014% * 0.0366% (0.38 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG2 PRO 58 19.74 +/- 0.48 0.003% * 0.0972% (1.00 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG2 PRO 58 20.30 +/- 0.37 0.002% * 0.0940% (0.97 1.00 0.02 0.02) = 0.000% HA SER 13 - HG2 PRO 58 25.12 +/- 1.33 0.001% * 0.0972% (1.00 1.00 0.02 0.02) = 0.000% HA GLN 17 - HG3 PRO 52 22.79 +/- 1.59 0.001% * 0.0415% (0.43 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG3 PRO 52 25.54 +/- 1.43 0.001% * 0.0761% (0.78 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG3 PRO 52 27.16 +/- 1.64 0.000% * 0.0787% (0.81 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG2 PRO 58 21.39 +/- 0.32 0.002% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG3 PRO 52 24.62 +/- 1.24 0.001% * 0.0296% (0.30 1.00 0.02 0.02) = 0.000% HA SER 37 - HG2 PRO 58 27.72 +/- 0.43 0.000% * 0.0512% (0.53 1.00 0.02 0.02) = 0.000% HA SER 13 - HG3 PRO 52 32.25 +/- 2.20 0.000% * 0.0787% (0.81 1.00 0.02 0.02) = 0.000% HA ASN 35 - HG2 PRO 58 26.34 +/- 0.48 0.000% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG3 PRO 52 25.89 +/- 1.40 0.001% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% HA SER 37 - HG3 PRO 52 33.53 +/- 1.55 0.000% * 0.0415% (0.43 1.00 0.02 0.02) = 0.000% HA ASN 35 - HG3 PRO 52 30.15 +/- 1.70 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 604 (2.35, 2.08, 28.60 ppm): 12 chemical-shift based assignments, quality = 0.593, support = 4.92, residual support = 172.5: * O T HB2 PRO 58 - HG2 PRO 58 2.50 +/- 0.30 12.570% * 87.8577% (1.00 10.00 4.00 144.14) = 53.512% kept O T HG2 PRO 52 - HG3 PRO 52 1.75 +/- 0.00 87.417% * 10.9746% (0.12 10.00 5.98 205.08) = 46.487% kept HB2 GLN 116 - HG2 PRO 58 7.98 +/- 0.73 0.012% * 0.0497% (0.57 1.00 0.02 0.02) = 0.000% T HB2 PRO 58 - HG3 PRO 52 14.35 +/- 1.00 0.000% * 0.7113% (0.81 10.00 0.02 0.02) = 0.000% T HG2 PRO 52 - HG2 PRO 58 11.76 +/- 0.96 0.001% * 0.1356% (0.15 10.00 0.02 0.02) = 0.000% HB3 PHE 97 - HG2 PRO 58 15.93 +/- 0.45 0.000% * 0.0638% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HG3 PRO 52 15.01 +/- 1.07 0.000% * 0.0403% (0.46 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HG3 PRO 52 19.88 +/- 1.55 0.000% * 0.0516% (0.59 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HG2 PRO 58 26.21 +/- 0.55 0.000% * 0.0394% (0.45 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HG3 PRO 52 30.19 +/- 1.52 0.000% * 0.0319% (0.36 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 PRO 58 30.06 +/- 0.62 0.000% * 0.0244% (0.28 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG3 PRO 52 29.32 +/- 1.63 0.000% * 0.0198% (0.23 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 = 4.2, residual support = 144.1: * O T HB3 PRO 58 - HG2 PRO 58 2.76 +/- 0.30 93.508% * 96.9979% (0.84 10.00 4.20 144.14) = 99.994% kept HB2 MET 92 - HG3 PRO 52 6.42 +/- 2.15 4.320% * 0.0907% (0.78 1.00 0.02 0.02) = 0.004% HB ILE 56 - HG2 PRO 58 6.13 +/- 0.60 1.013% * 0.0970% (0.84 1.00 0.02 0.02) = 0.001% HB ILE 56 - HG3 PRO 52 6.88 +/- 1.49 0.825% * 0.0785% (0.68 1.00 0.02 0.02) = 0.001% T HB3 PRO 58 - HG3 PRO 52 14.31 +/- 0.94 0.006% * 0.7853% (0.68 10.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 PRO 52 8.44 +/- 0.97 0.201% * 0.0145% (0.12 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 PRO 58 9.47 +/- 1.09 0.079% * 0.0179% (0.15 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG3 PRO 52 16.46 +/- 1.60 0.003% * 0.3528% (0.30 10.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 PRO 58 14.72 +/- 1.17 0.005% * 0.1121% (0.97 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 PRO 52 12.40 +/- 1.58 0.020% * 0.0290% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 PRO 52 14.07 +/- 1.24 0.007% * 0.0387% (0.33 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 PRO 58 14.59 +/- 0.43 0.005% * 0.0477% (0.41 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 PRO 58 22.24 +/- 0.74 0.000% * 0.4358% (0.38 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 PRO 58 15.44 +/- 0.41 0.004% * 0.0203% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 PRO 58 21.31 +/- 0.55 0.001% * 0.1161% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 PRO 52 23.82 +/- 1.86 0.000% * 0.0940% (0.81 1.00 0.02 0.02) = 0.000% T HG3 MET 11 - HG2 PRO 58 29.50 +/- 3.86 0.000% * 0.2034% (0.18 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 PRO 58 21.61 +/- 0.73 0.000% * 0.0358% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 PRO 52 19.29 +/- 1.28 0.001% * 0.0165% (0.14 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 PRO 58 26.87 +/- 0.48 0.000% * 0.1099% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 PRO 58 21.69 +/- 0.49 0.000% * 0.0290% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG3 PRO 52 25.67 +/- 1.60 0.000% * 0.0234% (0.20 1.00 0.02 0.02) = 0.000% T HG3 MET 11 - HG3 PRO 52 36.47 +/- 3.92 0.000% * 0.1646% (0.14 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 PRO 52 32.25 +/- 1.44 0.000% * 0.0889% (0.77 1.00 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 = 144.1: * O T HD2 PRO 58 - HG2 PRO 58 2.91 +/- 0.00 98.523% * 98.7117% (0.95 10.00 6.62 144.14) = 99.999% kept HB2 CYS 53 - HG3 PRO 52 6.34 +/- 0.76 1.372% * 0.0288% (0.28 1.00 0.02 50.76) = 0.000% T HD2 PRO 58 - HG3 PRO 52 11.01 +/- 0.94 0.038% * 0.7991% (0.77 10.00 0.02 0.02) = 0.000% HB2 CYS 53 - HG2 PRO 58 10.05 +/- 0.80 0.065% * 0.0356% (0.34 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG3 PRO 52 19.67 +/- 1.75 0.001% * 0.0828% (0.79 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG2 PRO 58 23.58 +/- 0.66 0.000% * 0.1023% (0.98 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HG2 PRO 58 25.17 +/- 0.39 0.000% * 0.1034% (0.99 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HG3 PRO 52 29.11 +/- 1.45 0.000% * 0.0837% (0.80 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HG2 PRO 58 26.06 +/- 0.36 0.000% * 0.0290% (0.28 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HG3 PRO 52 30.92 +/- 1.50 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 = 2.98, residual support = 55.4: * O T HB2 PHE 59 - HA PHE 59 2.92 +/- 0.28 99.694% * 99.6348% (1.00 10.00 2.98 55.40) = 100.000% kept QB PHE 55 - HA PHE 59 8.56 +/- 0.62 0.208% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA PHE 59 11.60 +/- 1.06 0.034% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HA PHE 59 11.68 +/- 0.96 0.034% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HA PHE 59 13.41 +/- 0.50 0.013% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HA PHE 59 13.31 +/- 1.37 0.017% * 0.0524% (0.53 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 = 3.95, residual support = 55.4: * O T HB3 PHE 59 - HA PHE 59 2.55 +/- 0.24 99.999% * 99.9552% (1.00 10.00 3.95 55.40) = 100.000% kept HB3 TRP 49 - HA PHE 59 19.70 +/- 1.06 0.001% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.56 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 = 2.98, residual support = 55.4: * O T HA PHE 59 - HB2 PHE 59 2.92 +/- 0.28 99.944% * 99.8386% (1.00 10.00 2.98 55.40) = 100.000% kept HA ASP- 113 - HB2 PHE 59 10.36 +/- 0.96 0.052% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% HA TRP 87 - HB2 PHE 59 19.04 +/- 0.80 0.002% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 PHE 59 17.21 +/- 0.31 0.003% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB2 PHE 59 22.18 +/- 0.57 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 = 55.4: * O T HB3 PHE 59 - HB2 PHE 59 1.75 +/- 0.00 100.000% * 99.9552% (1.00 10.00 3.44 55.40) = 100.000% kept HB3 TRP 49 - HB2 PHE 59 17.21 +/- 1.36 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 = 3.95, residual support = 55.4: * O T HA PHE 59 - HB3 PHE 59 2.55 +/- 0.24 99.954% * 99.8386% (1.00 10.00 3.95 55.40) = 100.000% kept HA ASP- 113 - HB3 PHE 59 9.34 +/- 0.63 0.044% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% HA TRP 87 - HB3 PHE 59 19.50 +/- 0.42 0.001% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 PHE 59 17.39 +/- 0.29 0.001% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB3 PHE 59 22.63 +/- 0.55 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 = 55.4: * O T HB2 PHE 59 - HB3 PHE 59 1.75 +/- 0.00 99.969% * 99.6348% (1.00 10.00 3.44 55.40) = 100.000% kept QB PHE 55 - HB3 PHE 59 7.10 +/- 0.45 0.025% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HB3 PHE 59 9.86 +/- 0.70 0.003% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HB3 PHE 59 11.11 +/- 0.41 0.002% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HB3 PHE 59 12.35 +/- 0.92 0.001% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HB3 PHE 59 13.76 +/- 1.14 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 = 68.9: * O T HB2 PHE 60 - HA PHE 60 2.95 +/- 0.09 99.997% * 99.9010% (1.00 10.00 4.00 68.93) = 100.000% kept HB2 TRP 87 - HA PHE 60 16.73 +/- 0.56 0.003% * 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 = 68.9: * O T HB3 PHE 60 - HA PHE 60 2.60 +/- 0.27 99.948% * 99.7797% (1.00 10.00 4.00 68.93) = 100.000% kept HB2 PHE 97 - HA PHE 60 9.97 +/- 0.43 0.040% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA PHE 60 13.10 +/- 0.75 0.008% * 0.0944% (0.95 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HA PHE 60 14.49 +/- 0.70 0.004% * 0.0486% (0.49 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HA PHE 60 19.32 +/- 0.98 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 = 68.9: * O T HA PHE 60 - HB2 PHE 60 2.95 +/- 0.09 99.913% * 99.8400% (1.00 10.00 4.00 68.93) = 100.000% kept HB THR 94 - HB2 PHE 60 10.43 +/- 0.57 0.053% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% QB SER 117 - HB2 PHE 60 13.22 +/- 0.53 0.013% * 0.0606% (0.61 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 PHE 60 14.20 +/- 0.77 0.009% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% QB SER 48 - HB2 PHE 60 14.29 +/- 0.60 0.008% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 PHE 60 15.92 +/- 0.60 0.004% * 0.0278% (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 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 = 68.9: * O T HB3 PHE 60 - HB2 PHE 60 1.75 +/- 0.00 99.998% * 99.7797% (1.00 10.00 4.00 68.93) = 100.000% kept HB2 PHE 97 - HB2 PHE 60 11.71 +/- 0.78 0.001% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HB2 PHE 60 13.58 +/- 0.92 0.001% * 0.0944% (0.95 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HB2 PHE 60 13.84 +/- 0.78 0.000% * 0.0486% (0.49 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HB2 PHE 60 20.66 +/- 1.24 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 = 68.9: * O T HA PHE 60 - HB3 PHE 60 2.60 +/- 0.27 99.957% * 99.8400% (1.00 10.00 4.00 68.93) = 100.000% kept HB THR 94 - HB3 PHE 60 10.30 +/- 0.93 0.028% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% QB SER 117 - HB3 PHE 60 13.28 +/- 0.57 0.006% * 0.0606% (0.61 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB3 PHE 60 15.10 +/- 0.99 0.003% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HB3 PHE 60 15.57 +/- 0.50 0.002% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% QB SER 48 - HB3 PHE 60 14.68 +/- 0.55 0.004% * 0.0154% (0.15 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 = 68.9: * O T HB2 PHE 60 - HB3 PHE 60 1.75 +/- 0.00 100.000% * 99.9010% (1.00 10.00 4.00 68.93) = 100.000% kept HB2 TRP 87 - HB3 PHE 60 15.75 +/- 0.96 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 2.15 +/- 0.01 99.852% * 98.4786% (1.00 10.00 2.21 17.94) = 100.000% kept QG LYS+ 66 - HA ALA 61 7.39 +/- 0.76 0.071% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% T QB ALA 110 - HA ALA 61 12.07 +/- 0.37 0.003% * 0.9091% (0.92 10.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA ALA 61 9.89 +/- 0.71 0.012% * 0.0950% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA ALA 61 8.53 +/- 0.96 0.039% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA ALA 61 10.31 +/- 0.93 0.010% * 0.0854% (0.87 1.00 0.02 0.02) = 0.000% HG LEU 73 - HA ALA 61 10.91 +/- 0.46 0.006% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HA ALA 61 11.19 +/- 0.50 0.005% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA ALA 61 16.96 +/- 1.12 0.000% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA ALA 61 13.87 +/- 0.92 0.001% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 61 17.30 +/- 1.31 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 61 18.24 +/- 0.75 0.000% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ALA 61 23.58 +/- 1.24 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 2.15 +/- 0.01 99.339% * 98.9510% (1.00 10.00 2.21 17.94) = 100.000% kept HD3 PRO 58 - QB ALA 61 5.25 +/- 0.18 0.477% * 0.0444% (0.45 1.00 0.02 1.07) = 0.000% HD3 PRO 58 - QB ALA 110 6.31 +/- 0.40 0.166% * 0.0328% (0.33 1.00 0.02 0.02) = 0.000% T HA ALA 61 - QB ALA 110 12.07 +/- 0.37 0.003% * 0.7322% (0.74 10.00 0.02 0.02) = 0.000% HD2 PRO 68 - QB ALA 61 10.76 +/- 0.65 0.007% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% HA VAL 75 - QB ALA 61 11.33 +/- 0.52 0.005% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HA VAL 75 - QB ALA 110 12.85 +/- 0.41 0.002% * 0.0163% (0.16 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - QB ALA 110 18.47 +/- 1.31 0.000% * 0.0693% (0.70 1.00 0.02 0.02) = 0.000% HA VAL 24 - QB ALA 61 16.86 +/- 0.63 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HA VAL 24 - QB ALA 110 17.86 +/- 0.56 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 3.01 +/- 0.12 99.997% * 99.9434% (1.00 10.00 3.00 41.03) = 100.000% kept HB2 PRO 52 - HA ASP- 62 17.44 +/- 0.89 0.003% * 0.0566% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.04 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 2.66 +/- 0.11 99.998% * 99.7306% (0.98 10.00 3.00 41.03) = 100.000% kept HG3 MET 96 - HA ASP- 62 17.90 +/- 0.40 0.001% * 0.0883% (0.87 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HA ASP- 62 23.35 +/- 1.81 0.000% * 0.0658% (0.65 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HA ASP- 62 24.79 +/- 1.32 0.000% * 0.0495% (0.49 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA ASP- 62 25.83 +/- 0.41 0.000% * 0.0658% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.01 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 3.01 +/- 0.12 99.956% * 99.8236% (1.00 10.00 3.00 41.03) = 100.000% kept HA SER 117 - HB2 ASP- 62 11.04 +/- 0.46 0.043% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% HB THR 26 - HB2 ASP- 62 22.56 +/- 0.54 0.001% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HA SER 82 - HB2 ASP- 62 27.20 +/- 0.64 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 16.26 +/- 0.55 0.000% * 0.0883% (0.87 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 ASP- 62 23.86 +/- 1.73 0.000% * 0.0658% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HB2 ASP- 62 24.84 +/- 0.58 0.000% * 0.0658% (0.65 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HB2 ASP- 62 25.42 +/- 1.27 0.000% * 0.0495% (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 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 2.66 +/- 0.11 99.987% * 99.8236% (0.98 10.00 3.00 41.03) = 100.000% kept HA SER 117 - HB3 ASP- 62 12.10 +/- 0.61 0.013% * 0.0565% (0.55 1.00 0.02 0.02) = 0.000% HB THR 26 - HB3 ASP- 62 22.68 +/- 0.58 0.000% * 0.0921% (0.90 1.00 0.02 0.02) = 0.000% HA SER 82 - HB3 ASP- 62 27.39 +/- 0.51 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 15.25 +/- 0.92 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 = 243.2: * O T HB2 LEU 63 - HA LEU 63 2.97 +/- 0.04 99.794% * 99.1997% (1.00 10.00 6.28 243.17) = 100.000% kept QB ALA 124 - HA LEU 63 9.61 +/- 0.91 0.106% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LEU 63 10.60 +/- 0.89 0.057% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LEU 63 13.66 +/- 0.57 0.011% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LEU 63 13.92 +/- 0.45 0.010% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA LEU 63 14.76 +/- 0.81 0.007% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LEU 63 17.37 +/- 0.58 0.003% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA LEU 63 18.73 +/- 0.87 0.002% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LEU 63 19.03 +/- 0.43 0.001% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA LEU 63 14.96 +/- 0.45 0.006% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA LEU 63 20.92 +/- 1.01 0.001% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA LEU 63 19.91 +/- 0.61 0.001% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA LEU 63 21.27 +/- 0.36 0.001% * 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 = 243.2: * O T HB3 LEU 63 - HA LEU 63 2.63 +/- 0.11 94.681% * 99.7424% (1.00 10.00 5.98 243.17) = 99.998% kept QD1 LEU 123 - HA LEU 63 4.75 +/- 1.04 4.134% * 0.0340% (0.34 1.00 0.02 0.02) = 0.001% QG1 VAL 70 - HA LEU 63 5.91 +/- 0.59 0.989% * 0.0565% (0.57 1.00 0.02 0.02) = 0.001% QG1 VAL 18 - HA LEU 63 8.09 +/- 0.88 0.164% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA LEU 63 10.42 +/- 0.83 0.029% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HA LEU 63 15.22 +/- 0.28 0.003% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.25 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 = 243.2: * O T HG LEU 63 - HA LEU 63 2.66 +/- 0.21 99.909% * 99.8120% (1.00 10.00 5.98 243.17) = 100.000% kept QG1 VAL 107 - HA LEU 63 8.92 +/- 0.35 0.083% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HA LEU 63 13.40 +/- 0.89 0.007% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HA LEU 63 19.87 +/- 0.63 0.001% * 0.0963% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.35 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 = 0.601, support = 5.7, residual support = 243.2: T QD2 LEU 63 - HA LEU 63 2.28 +/- 0.26 94.997% * 35.7505% (0.57 10.00 5.71 243.17) = 91.863% kept * T QD1 LEU 63 - HA LEU 63 3.83 +/- 0.07 4.764% * 63.1462% (1.00 10.00 5.66 243.17) = 8.137% kept QD2 LEU 115 - HA LEU 63 6.65 +/- 0.62 0.223% * 0.0527% (0.84 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HA LEU 63 11.05 +/- 0.56 0.010% * 0.3575% (0.57 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HA LEU 63 11.91 +/- 0.54 0.005% * 0.6315% (1.00 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 63 17.51 +/- 0.84 0.001% * 0.0506% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 63 17.49 +/- 0.45 0.001% * 0.0111% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.02 A, kept. Peak 644 (0.57, 3.50, 57.67 ppm): 8 chemical-shift based assignments, quality = 0.988, support = 5.71, residual support = 243.2: * T QD2 LEU 63 - HA LEU 63 2.28 +/- 0.26 94.997% * 63.5438% (1.00 10.00 5.71 243.17) = 97.239% kept T QD1 LEU 63 - HA LEU 63 3.83 +/- 0.07 4.764% * 35.9756% (0.57 10.00 5.66 243.17) = 2.761% kept QD2 LEU 115 - HA LEU 63 6.65 +/- 0.62 0.223% * 0.0158% (0.25 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HA LEU 63 11.91 +/- 0.54 0.005% * 0.3598% (0.57 10.00 0.02 0.02) = 0.000% QG2 VAL 41 - HA LEU 63 11.82 +/- 0.43 0.006% * 0.0385% (0.61 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HA LEU 63 13.01 +/- 0.47 0.003% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HA LEU 63 17.37 +/- 1.22 0.001% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 63 17.51 +/- 0.84 0.001% * 0.0141% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.02 A, kept. Peak 645 (3.50, 1.34, 41.55 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 243.2: * O T HA LEU 63 - HB2 LEU 63 2.97 +/- 0.04 99.997% * 99.2046% (1.00 10.00 6.28 243.17) = 100.000% kept T HB2 HIS 22 - HB2 LEU 63 19.00 +/- 0.79 0.002% * 0.7581% (0.76 10.00 0.02 0.02) = 0.000% HA2 GLY 101 - HB2 LEU 63 18.48 +/- 0.55 0.002% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.41 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 = 243.2: * O T HB3 LEU 63 - HB2 LEU 63 1.75 +/- 0.00 99.818% * 99.7424% (1.00 10.00 6.31 243.17) = 100.000% kept QG1 VAL 18 - HB2 LEU 63 6.27 +/- 0.95 0.092% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - HB2 LEU 63 6.70 +/- 0.54 0.038% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 LEU 63 6.72 +/- 1.01 0.046% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 63 9.33 +/- 0.87 0.005% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB2 LEU 63 13.38 +/- 0.30 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 = 243.2: * O T HG LEU 63 - HB2 LEU 63 2.68 +/- 0.17 99.819% * 99.8120% (1.00 10.00 6.31 243.17) = 100.000% kept QG1 VAL 107 - HB2 LEU 63 7.93 +/- 0.44 0.169% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB2 LEU 63 12.63 +/- 0.91 0.011% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB2 LEU 63 17.78 +/- 0.65 0.001% * 0.0963% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.01 A, kept. Peak 649 (0.58, 1.34, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.97, support = 6.22, residual support = 243.2: * O T QD1 LEU 63 - HB2 LEU 63 2.14 +/- 0.08 88.154% * 63.1462% (1.00 10.00 6.22 243.17) = 93.054% kept O T QD2 LEU 63 - HB2 LEU 63 3.07 +/- 0.23 11.622% * 35.7505% (0.57 10.00 6.24 243.17) = 6.946% kept QD2 LEU 115 - HB2 LEU 63 6.09 +/- 0.62 0.209% * 0.0527% (0.84 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HB2 LEU 63 10.15 +/- 0.67 0.008% * 0.6315% (1.00 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB2 LEU 63 11.17 +/- 0.62 0.005% * 0.3575% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 63 15.24 +/- 0.88 0.001% * 0.0506% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 63 15.26 +/- 0.49 0.001% * 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 = 0.648, support = 6.22, residual support = 243.2: O T QD1 LEU 63 - HB2 LEU 63 2.14 +/- 0.08 88.149% * 35.9756% (0.57 10.00 6.22 243.17) = 81.111% kept * O T QD2 LEU 63 - HB2 LEU 63 3.07 +/- 0.23 11.622% * 63.5438% (1.00 10.00 6.24 243.17) = 18.889% kept QD2 LEU 115 - HB2 LEU 63 6.09 +/- 0.62 0.209% * 0.0158% (0.25 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HB2 LEU 63 10.15 +/- 0.67 0.008% * 0.3598% (0.57 10.00 0.02 0.02) = 0.000% QG2 VAL 41 - HB2 LEU 63 10.47 +/- 0.50 0.007% * 0.0385% (0.61 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HB2 LEU 63 11.56 +/- 0.53 0.004% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HB2 LEU 63 15.05 +/- 1.22 0.001% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 63 15.24 +/- 0.88 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 = 243.2: * O T HA LEU 63 - HB3 LEU 63 2.63 +/- 0.11 99.998% * 99.8862% (1.00 10.00 5.98 243.17) = 100.000% kept HA2 GLY 101 - HB3 LEU 63 17.31 +/- 0.58 0.001% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - HB3 LEU 63 19.73 +/- 0.89 0.001% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 3.27 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 = 243.2: * O T HB2 LEU 63 - HB3 LEU 63 1.75 +/- 0.00 99.985% * 99.1997% (1.00 10.00 6.31 243.17) = 100.000% kept HB3 ASP- 44 - HB3 LEU 63 8.71 +/- 1.01 0.009% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB3 LEU 63 10.62 +/- 0.98 0.002% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB3 LEU 63 11.32 +/- 0.72 0.001% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HB3 LEU 63 12.74 +/- 0.53 0.001% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 LEU 63 13.31 +/- 0.83 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 LEU 63 16.31 +/- 1.06 0.000% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LEU 63 16.76 +/- 0.76 0.000% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HB3 LEU 63 13.16 +/- 0.62 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB3 LEU 63 17.20 +/- 0.45 0.000% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LEU 63 18.63 +/- 1.02 0.000% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 LEU 63 18.31 +/- 0.69 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - HB3 LEU 63 19.46 +/- 0.42 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 = 243.2: * O T HG LEU 63 - HB3 LEU 63 2.88 +/- 0.26 99.752% * 99.8120% (1.00 10.00 6.00 243.17) = 100.000% kept QG1 VAL 107 - HB3 LEU 63 8.19 +/- 0.50 0.237% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB3 LEU 63 13.91 +/- 0.90 0.009% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB3 LEU 63 17.80 +/- 0.67 0.002% * 0.0963% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.09 A, kept. Peak 655 (0.58, 0.88, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.798, support = 5.93, residual support = 243.2: * O T QD1 LEU 63 - HB3 LEU 63 2.56 +/- 0.07 39.431% * 63.1462% (1.00 10.00 5.92 243.17) = 53.541% kept O T QD2 LEU 63 - HB3 LEU 63 2.41 +/- 0.40 60.433% * 35.7505% (0.57 10.00 5.94 243.17) = 46.458% kept T QD1 LEU 73 - HB3 LEU 63 9.95 +/- 0.84 0.013% * 0.6315% (1.00 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 63 6.91 +/- 0.68 0.110% * 0.0527% (0.84 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB3 LEU 63 10.00 +/- 0.66 0.011% * 0.3575% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 63 15.57 +/- 0.92 0.001% * 0.0506% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LEU 63 15.42 +/- 0.58 0.001% * 0.0111% (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 656 (0.57, 0.88, 41.55 ppm): 8 chemical-shift based assignments, quality = 0.883, support = 5.93, residual support = 243.2: * O T QD2 LEU 63 - HB3 LEU 63 2.41 +/- 0.40 60.429% * 63.5438% (1.00 10.00 5.94 243.17) = 73.025% kept O T QD1 LEU 63 - HB3 LEU 63 2.56 +/- 0.07 39.427% * 35.9756% (0.57 10.00 5.92 243.17) = 26.974% kept T QD1 LEU 73 - HB3 LEU 63 9.95 +/- 0.84 0.013% * 0.3598% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 63 6.91 +/- 0.68 0.110% * 0.0158% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 63 9.79 +/- 0.63 0.013% * 0.0385% (0.61 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 63 10.99 +/- 0.56 0.007% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HB3 LEU 63 15.51 +/- 1.22 0.001% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 63 15.57 +/- 0.92 0.001% * 0.0141% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.83 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 = 243.2: * O T HA LEU 63 - HG LEU 63 2.66 +/- 0.21 99.998% * 99.8862% (1.00 10.00 5.98 243.17) = 100.000% kept HA2 GLY 101 - HG LEU 63 18.69 +/- 0.84 0.001% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - HG LEU 63 21.19 +/- 0.99 0.001% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 4.01 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 = 243.2: * O T HB2 LEU 63 - HG LEU 63 2.68 +/- 0.17 99.837% * 99.1997% (1.00 10.00 6.31 243.17) = 100.000% kept HB3 ASP- 44 - HG LEU 63 9.28 +/- 1.05 0.075% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG LEU 63 10.43 +/- 0.79 0.040% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG LEU 63 12.49 +/- 0.70 0.012% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG LEU 63 12.03 +/- 0.76 0.012% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG LEU 63 14.57 +/- 1.29 0.007% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG LEU 63 15.10 +/- 0.59 0.003% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG LEU 63 13.02 +/- 0.48 0.009% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG LEU 63 18.32 +/- 1.01 0.001% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG LEU 63 17.70 +/- 0.60 0.001% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG LEU 63 19.86 +/- 1.27 0.001% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG LEU 63 20.25 +/- 1.00 0.001% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG LEU 63 19.61 +/- 0.38 0.001% * 0.0174% (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 659 (0.88, 1.06, 26.21 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 243.2: * O T HB3 LEU 63 - HG LEU 63 2.88 +/- 0.26 94.565% * 99.7424% (1.00 10.00 6.00 243.17) = 99.998% kept QD1 LEU 123 - HG LEU 63 5.08 +/- 0.99 4.002% * 0.0340% (0.34 1.00 0.02 0.02) = 0.001% QG1 VAL 70 - HG LEU 63 6.54 +/- 1.00 1.099% * 0.0565% (0.57 1.00 0.02 0.02) = 0.001% QG1 VAL 18 - HG LEU 63 8.22 +/- 1.00 0.277% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HG LEU 63 10.68 +/- 1.08 0.045% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HG LEU 63 13.31 +/- 0.37 0.011% * 0.0645% (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 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 = 0.845, support = 5.66, residual support = 243.2: * O T QD1 LEU 63 - HG LEU 63 2.10 +/- 0.02 50.291% * 63.0834% (1.00 10.00 5.64 243.17) = 64.316% kept O T QD2 LEU 63 - HG LEU 63 2.11 +/- 0.02 49.284% * 35.7149% (0.57 10.00 5.68 243.17) = 35.684% kept QD2 LEU 115 - HG LEU 63 5.04 +/- 0.94 0.418% * 0.0527% (0.84 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HG LEU 63 10.45 +/- 0.64 0.004% * 0.3571% (0.57 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HG LEU 63 11.64 +/- 0.69 0.002% * 0.6308% (1.00 10.00 0.02 0.02) = 0.000% T QG1 VAL 83 - HG LEU 63 16.57 +/- 0.63 0.000% * 0.1105% (0.18 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 63 16.79 +/- 0.99 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 = 0.841, support = 5.67, residual support = 243.2: * O T QD2 LEU 63 - HG LEU 63 2.11 +/- 0.02 49.284% * 63.5438% (1.00 10.00 5.68 243.17) = 63.382% kept O T QD1 LEU 63 - HG LEU 63 2.10 +/- 0.02 50.291% * 35.9756% (0.57 10.00 5.64 243.17) = 36.617% kept QD2 LEU 115 - HG LEU 63 5.04 +/- 0.94 0.418% * 0.0158% (0.25 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HG LEU 63 11.64 +/- 0.69 0.002% * 0.3598% (0.57 10.00 0.02 0.02) = 0.000% QG2 VAL 41 - HG LEU 63 11.34 +/- 0.71 0.002% * 0.0385% (0.61 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HG LEU 63 12.08 +/- 0.67 0.002% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HG LEU 63 16.64 +/- 1.48 0.000% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 63 16.79 +/- 0.99 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 = 5.66, residual support = 243.2: * T HA LEU 63 - QD1 LEU 63 3.83 +/- 0.07 96.912% * 98.5216% (1.00 10.00 5.66 243.17) = 99.998% kept T HA LEU 63 - QD1 LEU 73 11.91 +/- 0.54 0.110% * 0.9852% (1.00 10.00 0.02 0.02) = 0.001% T HA LEU 63 - QD1 LEU 104 11.05 +/- 0.56 0.178% * 0.2412% (0.24 10.00 0.02 0.02) = 0.000% HB2 HIS 22 - QD1 LEU 73 9.64 +/- 0.28 0.394% * 0.0753% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - QD1 LEU 104 7.80 +/- 0.96 2.144% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - QD1 LEU 73 11.10 +/- 1.41 0.207% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - QD1 LEU 63 14.37 +/- 0.45 0.036% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - QD1 LEU 63 16.44 +/- 0.80 0.016% * 0.0753% (0.76 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - QD1 LEU 104 22.14 +/- 0.59 0.003% * 0.0184% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.08 A, kept. Peak 664 (1.34, 0.58, 26.34 ppm): 39 chemical-shift based assignments, quality = 1.0, support = 6.22, residual support = 243.2: * O T HB2 LEU 63 - QD1 LEU 63 2.14 +/- 0.08 95.242% * 95.2053% (1.00 10.00 6.22 243.17) = 99.998% kept HB2 LEU 31 - QD1 LEU 73 5.00 +/- 0.38 0.690% * 0.0854% (0.90 1.00 0.02 3.29) = 0.001% HG2 LYS+ 99 - QD1 LEU 104 3.77 +/- 0.15 3.334% * 0.0132% (0.14 1.00 0.02 19.14) = 0.000% T HB3 LEU 80 - QD1 LEU 73 8.34 +/- 0.68 0.031% * 0.9332% (0.98 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD1 LEU 63 6.15 +/- 0.93 0.259% * 0.0933% (0.98 1.00 0.02 0.02) = 0.000% T HB2 LEU 63 - QD1 LEU 73 10.15 +/- 0.67 0.009% * 0.9521% (1.00 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD1 LEU 73 7.60 +/- 0.58 0.054% * 0.0933% (0.98 1.00 0.02 7.39) = 0.000% HG LEU 98 - QD1 LEU 73 7.46 +/- 0.65 0.063% * 0.0762% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 104 6.94 +/- 0.54 0.118% * 0.0187% (0.20 1.00 0.02 7.77) = 0.000% HG LEU 98 - QD1 LEU 63 8.81 +/- 0.44 0.021% * 0.0762% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 63 8.61 +/- 0.45 0.023% * 0.0616% (0.65 1.00 0.02 0.02) = 0.000% T HB2 LEU 63 - QD1 LEU 104 11.17 +/- 0.62 0.005% * 0.2330% (0.24 10.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 63 9.71 +/- 0.57 0.012% * 0.0854% (0.90 1.00 0.02 0.02) = 0.000% T HB3 LEU 80 - QD1 LEU 63 14.88 +/- 1.05 0.001% * 0.9332% (0.98 10.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 73 9.97 +/- 0.56 0.010% * 0.0654% (0.69 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 104 8.58 +/- 0.82 0.029% * 0.0209% (0.22 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 63 11.46 +/- 0.36 0.004% * 0.0795% (0.84 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 63 9.20 +/- 0.37 0.016% * 0.0147% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD1 LEU 63 11.53 +/- 0.69 0.004% * 0.0539% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD1 LEU 73 11.81 +/- 0.61 0.004% * 0.0539% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 104 7.92 +/- 0.39 0.042% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 73 12.82 +/- 0.87 0.002% * 0.0616% (0.65 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 73 12.19 +/- 0.52 0.003% * 0.0427% (0.45 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD1 LEU 63 13.91 +/- 0.82 0.001% * 0.0854% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 63 13.23 +/- 0.48 0.002% * 0.0654% (0.69 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 104 10.39 +/- 0.38 0.008% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 73 15.29 +/- 1.10 0.001% * 0.0854% (0.90 1.00 0.02 0.02) = 0.000% T HB3 LEU 80 - QD1 LEU 104 19.03 +/- 1.23 0.000% * 0.2284% (0.24 10.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD1 LEU 104 13.09 +/- 0.89 0.002% * 0.0209% (0.22 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 73 12.44 +/- 0.99 0.003% * 0.0147% (0.15 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD1 LEU 104 13.74 +/- 0.90 0.002% * 0.0228% (0.24 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 73 13.07 +/- 0.72 0.002% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 63 16.32 +/- 0.53 0.001% * 0.0427% (0.45 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 73 18.51 +/- 0.87 0.000% * 0.0795% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 63 14.73 +/- 0.30 0.001% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 104 16.31 +/- 0.64 0.001% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 104 16.62 +/- 0.67 0.000% * 0.0160% (0.17 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 104 16.39 +/- 0.48 0.000% * 0.0151% (0.16 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 104 16.18 +/- 0.53 0.001% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.60 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 = 5.92, residual support = 243.1: * O T HB3 LEU 63 - QD1 LEU 63 2.56 +/- 0.07 60.242% * 98.2083% (1.00 10.00 5.92 243.17) = 99.976% kept QD1 LEU 71 - QD1 LEU 73 3.08 +/- 1.01 36.298% * 0.0335% (0.34 1.00 0.02 0.02) = 0.021% QG1 VAL 18 - QD1 LEU 73 5.69 +/- 0.69 0.679% * 0.0675% (0.69 1.00 0.02 0.02) = 0.001% QG1 VAL 70 - QD1 LEU 63 5.66 +/- 0.59 0.709% * 0.0556% (0.57 1.00 0.02 0.02) = 0.001% QD1 LEU 123 - QD1 LEU 63 5.37 +/- 0.65 0.832% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 63 6.29 +/- 0.86 0.376% * 0.0675% (0.69 1.00 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 73 9.95 +/- 0.84 0.020% * 0.9821% (1.00 10.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 104 5.79 +/- 0.57 0.566% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 104 10.00 +/- 0.66 0.020% * 0.2404% (0.24 10.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 73 8.73 +/- 0.19 0.039% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 63 8.20 +/- 0.79 0.064% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QD1 LEU 63 9.68 +/- 0.25 0.021% * 0.0635% (0.65 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 104 7.94 +/- 0.66 0.080% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QD1 LEU 73 12.51 +/- 0.65 0.005% * 0.0635% (0.65 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 104 9.47 +/- 0.84 0.036% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 73 12.73 +/- 0.86 0.004% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 104 12.48 +/- 1.09 0.005% * 0.0165% (0.17 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QD1 LEU 104 12.78 +/- 0.28 0.004% * 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 = 5.64, residual support = 243.2: * O T HG LEU 63 - QD1 LEU 63 2.10 +/- 0.02 99.016% * 98.0591% (1.00 10.00 5.64 243.17) = 99.999% kept T QG1 VAL 107 - QD1 LEU 63 4.70 +/- 0.30 0.861% * 0.1513% (0.15 10.00 0.02 0.02) = 0.001% QG2 VAL 24 - QD1 LEU 73 7.13 +/- 0.51 0.072% * 0.0946% (0.97 1.00 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 73 11.64 +/- 0.69 0.004% * 0.9806% (1.00 10.00 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 104 10.45 +/- 0.64 0.007% * 0.2400% (0.24 10.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 63 9.61 +/- 0.77 0.012% * 0.0749% (0.76 1.00 0.02 0.02) = 0.000% T QG1 VAL 107 - QD1 LEU 104 8.56 +/- 0.22 0.022% * 0.0370% (0.04 10.00 0.02 0.02) = 0.000% T QG1 VAL 107 - QD1 LEU 73 11.59 +/- 0.45 0.004% * 0.1513% (0.15 10.00 0.02 0.02) = 0.000% QG2 VAL 24 - QD1 LEU 63 14.62 +/- 0.73 0.001% * 0.0946% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 73 18.55 +/- 0.87 0.000% * 0.0749% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - QD1 LEU 104 15.76 +/- 0.70 0.001% * 0.0232% (0.24 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 104 17.81 +/- 0.64 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 = 5.71, residual support = 243.2: * T HA LEU 63 - QD2 LEU 63 2.28 +/- 0.26 99.997% * 99.8862% (1.00 10.00 5.71 243.17) = 100.000% kept HA2 GLY 101 - QD2 LEU 63 14.71 +/- 0.97 0.002% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - QD2 LEU 63 18.32 +/- 0.73 0.001% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.02 A, kept. Peak 670 (1.34, 0.57, 23.00 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 6.24, residual support = 243.2: * O T HB2 LEU 63 - QD2 LEU 63 3.07 +/- 0.23 98.857% * 98.3391% (1.00 10.00 6.24 243.17) = 99.999% kept QB ALA 124 - QD2 LEU 63 7.88 +/- 0.72 0.483% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD2 LEU 63 8.46 +/- 0.85 0.286% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD2 LEU 63 9.80 +/- 0.91 0.127% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% T HB3 LEU 80 - QD2 LEU 63 16.98 +/- 1.06 0.004% * 0.9639% (0.98 10.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD2 LEU 63 10.83 +/- 0.55 0.053% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD2 LEU 63 11.02 +/- 0.80 0.059% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD2 LEU 63 12.85 +/- 0.42 0.019% * 0.0821% (0.84 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD2 LEU 63 10.28 +/- 0.56 0.084% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD2 LEU 63 14.97 +/- 1.07 0.009% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD2 LEU 63 15.12 +/- 0.50 0.007% * 0.0675% (0.69 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD2 LEU 63 15.96 +/- 1.04 0.006% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD2 LEU 63 16.46 +/- 0.31 0.005% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.38 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 = 5.94, residual support = 243.1: * O T HB3 LEU 63 - QD2 LEU 63 2.41 +/- 0.40 84.344% * 99.7424% (1.00 10.00 5.94 243.17) = 99.993% kept QD1 LEU 123 - QD2 LEU 63 3.55 +/- 0.68 12.563% * 0.0340% (0.34 1.00 0.02 0.02) = 0.005% QG1 VAL 70 - QD2 LEU 63 4.52 +/- 0.85 2.818% * 0.0565% (0.57 1.00 0.02 0.02) = 0.002% QG1 VAL 18 - QD2 LEU 63 7.47 +/- 0.89 0.212% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 63 8.64 +/- 0.87 0.051% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QD2 LEU 63 11.28 +/- 0.27 0.011% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.06 A, kept. Peak 672 (1.06, 0.57, 23.00 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.68, residual support = 243.2: * O T HG LEU 63 - QD2 LEU 63 2.11 +/- 0.02 99.711% * 99.6738% (1.00 10.00 5.68 243.17) = 100.000% kept T QG1 VAL 107 - QD2 LEU 63 5.68 +/- 0.35 0.280% * 0.1538% (0.15 10.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD2 LEU 63 10.61 +/- 1.16 0.008% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - QD2 LEU 63 16.07 +/- 0.76 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 = 19.6: * O T QB ALA 64 - HA ALA 64 2.13 +/- 0.02 100.000% * 99.9825% (1.00 10.00 2.00 19.61) = 100.000% kept QB ALA 47 - HA ALA 64 17.38 +/- 0.59 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 = 0.906, support = 2.08, residual support = 23.1: * O T HA ALA 64 - QB ALA 64 2.13 +/- 0.02 68.023% * 72.6945% (1.00 10.00 2.00 19.61) = 85.003% kept T HB2 PHE 72 - QB ALA 64 2.49 +/- 0.35 31.976% * 27.2831% (0.38 10.00 2.57 42.81) = 14.997% kept HB3 ASN 35 - QB ALA 64 15.33 +/- 0.49 0.000% * 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 = 6.41, residual support = 161.0: * O T QB LYS+ 65 - HA LYS+ 65 2.44 +/- 0.08 98.564% * 99.3780% (0.92 10.00 6.41 160.99) = 99.999% kept QB LYS+ 66 - HA LYS+ 65 5.43 +/- 0.09 0.821% * 0.0563% (0.52 1.00 0.02 26.94) = 0.000% HB3 GLN 17 - HA LYS+ 65 6.27 +/- 0.91 0.575% * 0.0603% (0.56 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 65 12.79 +/- 0.38 0.005% * 0.0992% (0.92 1.00 0.02 0.02) = 0.000% T QB LYS+ 65 - HA LYS+ 121 14.53 +/- 0.54 0.002% * 0.1121% (0.10 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA LYS+ 121 10.15 +/- 0.71 0.021% * 0.0063% (0.06 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA LYS+ 121 12.87 +/- 0.48 0.005% * 0.0110% (0.10 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA LYS+ 65 16.95 +/- 0.64 0.001% * 0.0373% (0.35 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 65 19.43 +/- 0.88 0.000% * 0.0830% (0.77 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA LYS+ 65 20.75 +/- 1.11 0.000% * 0.0974% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 121 16.20 +/- 0.70 0.001% * 0.0112% (0.10 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA LYS+ 121 15.26 +/- 0.88 0.002% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LYS+ 121 15.03 +/- 0.66 0.002% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LYS+ 65 21.86 +/- 0.75 0.000% * 0.0248% (0.23 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 121 19.39 +/- 0.44 0.000% * 0.0094% (0.09 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 121 21.85 +/- 0.92 0.000% * 0.0068% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.77 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 = 0.859, support = 5.44, residual support = 169.9: * O T HG2 LYS+ 65 - HA LYS+ 65 2.92 +/- 0.40 39.468% * 53.0514% (0.92 10.00 5.27 160.99) = 91.347% kept T HD2 LYS+ 121 - HA LYS+ 121 3.56 +/- 0.63 16.830% * 5.9339% (0.10 10.00 7.14 314.59) = 4.357% kept O T HB3 LYS+ 121 - HA LYS+ 121 2.85 +/- 0.06 42.732% * 1.4928% (0.03 10.00 8.28 314.59) = 2.783% kept T QD LYS+ 66 - HA LYS+ 65 5.54 +/- 0.43 0.900% * 38.5232% (0.67 10.00 5.49 26.94) = 1.513% kept T QD LYS+ 66 - HA LYS+ 121 11.80 +/- 0.76 0.009% * 0.0435% (0.08 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 65 13.08 +/- 1.01 0.005% * 0.0819% (0.14 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HA LYS+ 65 18.64 +/- 1.15 0.001% * 0.5258% (0.91 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 65 12.39 +/- 0.67 0.007% * 0.0443% (0.77 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HA LYS+ 65 16.63 +/- 0.68 0.001% * 0.1323% (0.23 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 65 15.00 +/- 0.49 0.002% * 0.0526% (0.91 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 65 13.48 +/- 1.33 0.005% * 0.0118% (0.21 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA LYS+ 121 17.62 +/- 0.72 0.001% * 0.0599% (0.10 10.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 121 10.09 +/- 0.50 0.023% * 0.0015% (0.03 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 121 11.41 +/- 0.81 0.012% * 0.0013% (0.02 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 65 18.77 +/- 1.04 0.001% * 0.0132% (0.23 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 121 20.35 +/- 0.78 0.000% * 0.0092% (0.02 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 121 14.23 +/- 0.56 0.003% * 0.0010% (0.02 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 65 20.87 +/- 0.42 0.000% * 0.0093% (0.16 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 121 20.84 +/- 0.84 0.000% * 0.0050% (0.09 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 121 21.60 +/- 0.45 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 = 0.912, support = 5.29, residual support = 162.8: * O T HG3 LYS+ 65 - HA LYS+ 65 2.98 +/- 0.75 64.616% * 94.0974% (0.92 10.00 5.27 160.99) = 98.796% kept T HD3 LYS+ 121 - HA LYS+ 121 3.57 +/- 0.58 35.248% * 2.1015% (0.02 10.00 6.65 314.59) = 1.204% kept T HG3 LYS+ 33 - HA LYS+ 65 16.64 +/- 0.99 0.003% * 0.9326% (0.91 10.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 65 11.31 +/- 0.45 0.029% * 0.0941% (0.92 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA LYS+ 121 11.82 +/- 0.52 0.022% * 0.0921% (0.09 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 65 13.53 +/- 0.60 0.010% * 0.0933% (0.91 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA LYS+ 65 20.74 +/- 0.65 0.001% * 0.8162% (0.80 10.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 65 14.51 +/- 1.72 0.008% * 0.0683% (0.67 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA LYS+ 121 15.93 +/- 1.46 0.003% * 0.1041% (0.10 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 121 - HA LYS+ 65 18.72 +/- 0.89 0.001% * 0.1862% (0.18 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 65 13.31 +/- 0.66 0.013% * 0.0209% (0.21 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA LYS+ 65 24.62 +/- 1.35 0.000% * 0.9223% (0.90 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 121 18.01 +/- 0.59 0.002% * 0.1062% (0.10 10.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 121 13.11 +/- 0.50 0.010% * 0.0106% (0.10 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 65 19.25 +/- 0.64 0.001% * 0.0890% (0.87 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 65 17.06 +/- 0.66 0.002% * 0.0422% (0.41 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 121 22.12 +/- 1.39 0.001% * 0.1052% (0.10 10.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 121 12.88 +/- 0.46 0.012% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 65 17.63 +/- 0.65 0.002% * 0.0290% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 65 17.87 +/- 1.03 0.002% * 0.0186% (0.18 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 121 15.82 +/- 0.50 0.003% * 0.0100% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 65 21.18 +/- 0.40 0.001% * 0.0262% (0.26 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 121 14.05 +/- 0.47 0.007% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 121 20.55 +/- 0.61 0.001% * 0.0105% (0.10 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 121 18.29 +/- 0.31 0.002% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 121 25.83 +/- 1.98 0.000% * 0.0077% (0.08 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 121 21.97 +/- 0.93 0.001% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 121 22.19 +/- 0.65 0.000% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 684 (1.66, 3.96, 58.29 ppm): 22 chemical-shift based assignments, quality = 0.84, support = 5.11, residual support = 176.6: * T QD LYS+ 65 - HA LYS+ 65 2.92 +/- 0.60 48.987% * 86.8789% (0.92 10.00 4.75 160.99) = 89.846% kept O T HB2 LYS+ 121 - HA LYS+ 121 2.87 +/- 0.05 49.161% * 9.7826% (0.10 10.00 8.32 314.59) = 10.153% kept T HB2 LEU 123 - HA LYS+ 121 5.09 +/- 0.47 1.807% * 0.0334% (0.04 10.00 0.02 2.36) = 0.001% T HB2 LEU 123 - HA LYS+ 65 13.60 +/- 0.83 0.005% * 0.2964% (0.31 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HA LYS+ 65 16.51 +/- 0.68 0.001% * 0.8669% (0.92 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 65 12.40 +/- 1.09 0.009% * 0.0492% (0.52 1.00 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 65 10.79 +/- 0.39 0.017% * 0.0242% (0.26 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 65 19.61 +/- 1.09 0.001% * 0.8020% (0.85 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 121 14.63 +/- 1.25 0.004% * 0.0555% (0.06 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 121 16.88 +/- 0.70 0.001% * 0.0980% (0.10 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 65 22.83 +/- 1.15 0.000% * 0.4919% (0.52 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 121 17.93 +/- 0.87 0.001% * 0.0905% (0.10 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 121 16.43 +/- 0.89 0.001% * 0.0244% (0.03 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 65 24.20 +/- 0.46 0.000% * 0.2166% (0.23 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 121 16.12 +/- 1.02 0.002% * 0.0151% (0.02 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 65 23.19 +/- 0.62 0.000% * 0.1340% (0.14 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 65 19.43 +/- 0.78 0.001% * 0.0326% (0.35 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 65 22.95 +/- 0.56 0.000% * 0.0861% (0.91 1.00 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 121 16.83 +/- 0.23 0.001% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 121 19.73 +/- 0.87 0.000% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 121 20.73 +/- 0.38 0.000% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 121 25.04 +/- 1.33 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 = 161.0: * T QE LYS+ 65 - HA LYS+ 65 4.06 +/- 0.50 99.887% * 97.2340% (0.92 10.00 4.75 160.99) = 99.999% kept T QE LYS+ 33 - HA LYS+ 65 15.05 +/- 1.85 0.060% * 0.8720% (0.83 10.00 0.02 0.02) = 0.001% T HB2 ASN 28 - HA LYS+ 65 23.25 +/- 0.70 0.003% * 0.9384% (0.89 10.00 0.02 0.02) = 0.000% T HB2 ASN 35 - HA LYS+ 65 21.65 +/- 0.77 0.005% * 0.5898% (0.56 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HA LYS+ 121 17.32 +/- 1.20 0.023% * 0.1097% (0.10 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HA LYS+ 121 21.02 +/- 1.58 0.007% * 0.0984% (0.09 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LYS+ 65 25.65 +/- 0.45 0.002% * 0.0898% (0.85 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LYS+ 65 23.62 +/- 0.61 0.003% * 0.0365% (0.35 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HA LYS+ 121 21.94 +/- 1.25 0.005% * 0.0067% (0.06 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LYS+ 121 24.64 +/- 0.74 0.002% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HA LYS+ 121 26.96 +/- 0.67 0.001% * 0.0106% (0.10 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LYS+ 121 29.23 +/- 0.57 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 = 6.41, residual support = 161.0: * O T HA LYS+ 65 - QB LYS+ 65 2.44 +/- 0.08 99.796% * 98.7802% (0.92 10.00 6.41 160.99) = 100.000% kept HA2 GLY 16 - QB LYS+ 65 7.55 +/- 0.95 0.184% * 0.1033% (0.97 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QB LYS+ 65 14.53 +/- 0.54 0.002% * 0.6058% (0.57 10.00 0.02 0.02) = 0.000% HA ALA 120 - QB LYS+ 65 11.10 +/- 0.60 0.012% * 0.1012% (0.95 1.00 0.02 0.02) = 0.000% QB SER 117 - QB LYS+ 65 14.05 +/- 0.50 0.003% * 0.0267% (0.25 1.00 0.02 0.02) = 0.000% HB THR 94 - QB LYS+ 65 17.47 +/- 0.38 0.001% * 0.0692% (0.65 1.00 0.02 0.02) = 0.000% QB SER 48 - QB LYS+ 65 19.02 +/- 0.61 0.000% * 0.0818% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QB LYS+ 65 18.84 +/- 0.88 0.000% * 0.0521% (0.49 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QB LYS+ 65 18.48 +/- 0.82 0.001% * 0.0365% (0.34 1.00 0.02 0.02) = 0.000% QB SER 85 - QB LYS+ 65 23.86 +/- 0.35 0.000% * 0.1033% (0.97 1.00 0.02 0.02) = 0.000% HA GLN 32 - QB LYS+ 65 20.67 +/- 0.36 0.000% * 0.0212% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 88 - QB LYS+ 65 25.72 +/- 0.32 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 = 0.981, support = 5.57, residual support = 151.9: * O T HG2 LYS+ 65 - QB LYS+ 65 2.37 +/- 0.13 90.863% * 57.5064% (1.00 10.00 5.59 160.99) = 93.213% kept T QD LYS+ 66 - QB LYS+ 65 3.92 +/- 0.61 9.111% * 41.7582% (0.73 10.00 5.29 26.94) = 6.787% kept T HD2 LYS+ 121 - QB LYS+ 65 16.08 +/- 0.91 0.001% * 0.5700% (0.99 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QB LYS+ 65 11.38 +/- 0.55 0.008% * 0.0480% (0.84 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QB LYS+ 65 14.43 +/- 0.44 0.002% * 0.0570% (0.99 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 65 11.44 +/- 0.86 0.009% * 0.0089% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QB LYS+ 65 13.02 +/- 0.90 0.004% * 0.0128% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QB LYS+ 65 14.27 +/- 0.49 0.002% * 0.0143% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 104 - QB LYS+ 65 17.22 +/- 0.66 0.001% * 0.0143% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 65 17.24 +/- 0.58 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 = 5.18, residual support = 161.0: * O T QD LYS+ 65 - QB LYS+ 65 2.16 +/- 0.14 99.956% * 97.4795% (1.00 10.00 5.18 160.99) = 100.000% kept QB ALA 57 - QB LYS+ 65 8.51 +/- 0.35 0.029% * 0.0271% (0.28 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QB LYS+ 65 11.03 +/- 0.88 0.007% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - QB LYS+ 65 18.91 +/- 0.75 0.000% * 0.8998% (0.92 10.00 0.02 0.02) = 0.000% T HG3 PRO 93 - QB LYS+ 65 16.18 +/- 0.69 0.001% * 0.3659% (0.38 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - QB LYS+ 65 11.43 +/- 0.71 0.006% * 0.0333% (0.34 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QB LYS+ 65 14.12 +/- 0.56 0.001% * 0.0973% (1.00 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QB LYS+ 65 20.93 +/- 0.79 0.000% * 0.5519% (0.57 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QB LYS+ 65 20.07 +/- 0.61 0.000% * 0.2431% (0.25 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QB LYS+ 65 19.09 +/- 0.71 0.000% * 0.1504% (0.15 10.00 0.02 0.02) = 0.000% HB VAL 83 - QB LYS+ 65 20.97 +/- 0.54 0.000% * 0.0966% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.68 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 = 5.18, residual support = 161.0: * T QE LYS+ 65 - QB LYS+ 65 3.00 +/- 0.59 99.985% * 98.8300% (1.00 10.00 5.18 160.99) = 100.000% kept T QE LYS+ 33 - QB LYS+ 65 15.19 +/- 1.62 0.011% * 0.8863% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - QB LYS+ 65 22.10 +/- 0.49 0.001% * 0.0954% (0.97 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QB LYS+ 65 20.88 +/- 0.63 0.001% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QB LYS+ 65 23.27 +/- 0.28 0.001% * 0.0912% (0.92 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QB LYS+ 65 20.89 +/- 0.53 0.001% * 0.0371% (0.38 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 = 161.0: * O T HA LYS+ 65 - HG2 LYS+ 65 2.92 +/- 0.40 99.139% * 97.8884% (0.92 10.00 5.27 160.99) = 99.999% kept HA2 GLY 16 - HG2 LYS+ 65 7.83 +/- 1.21 0.832% * 0.1023% (0.97 1.00 0.02 0.02) = 0.001% T HA ALA 120 - HG2 LYS+ 65 14.07 +/- 0.90 0.016% * 1.0031% (0.95 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HG2 LYS+ 65 17.62 +/- 0.72 0.003% * 0.6004% (0.57 10.00 0.02 0.02) = 0.000% HB THR 94 - HG2 LYS+ 65 18.93 +/- 0.70 0.002% * 0.0686% (0.65 1.00 0.02 0.02) = 0.000% QB SER 117 - HG2 LYS+ 65 16.73 +/- 0.58 0.004% * 0.0264% (0.25 1.00 0.02 0.02) = 0.000% QB SER 48 - HG2 LYS+ 65 19.91 +/- 0.93 0.001% * 0.0810% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HG2 LYS+ 65 20.27 +/- 1.01 0.001% * 0.0516% (0.49 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG2 LYS+ 65 19.94 +/- 1.04 0.001% * 0.0362% (0.34 1.00 0.02 0.02) = 0.000% QB SER 85 - HG2 LYS+ 65 25.59 +/- 0.92 0.000% * 0.1023% (0.97 1.00 0.02 0.02) = 0.000% HA GLN 32 - HG2 LYS+ 65 22.26 +/- 1.01 0.001% * 0.0210% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG2 LYS+ 65 27.82 +/- 0.87 0.000% * 0.0186% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.77 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 = 5.59, residual support = 161.0: * O T QB LYS+ 65 - HG2 LYS+ 65 2.37 +/- 0.13 99.138% * 99.0387% (1.00 10.00 5.59 160.99) = 99.998% kept T QB LYS+ 66 - HG2 LYS+ 65 6.51 +/- 0.54 0.305% * 0.5607% (0.57 10.00 0.02 26.94) = 0.002% HB3 GLN 17 - HG2 LYS+ 65 6.44 +/- 1.41 0.552% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG2 LYS+ 65 13.69 +/- 0.88 0.003% * 0.0988% (1.00 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG2 LYS+ 65 17.59 +/- 1.00 0.001% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% HB VAL 41 - HG2 LYS+ 65 17.56 +/- 0.99 0.001% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 LYS+ 65 21.58 +/- 1.10 0.000% * 0.0971% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG2 LYS+ 65 22.14 +/- 0.96 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 = 161.0: * O T QD LYS+ 65 - HG2 LYS+ 65 2.29 +/- 0.09 99.952% * 96.4735% (1.00 10.00 4.44 160.99) = 100.000% kept T HD2 LYS+ 74 - HG2 LYS+ 65 10.91 +/- 1.30 0.011% * 0.5462% (0.57 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG2 LYS+ 65 8.76 +/- 0.57 0.034% * 0.0268% (0.28 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HG2 LYS+ 65 16.91 +/- 0.69 0.001% * 0.9626% (1.00 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 65 21.24 +/- 1.03 0.000% * 0.8906% (0.92 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 65 14.54 +/- 0.91 0.002% * 0.0329% (0.34 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 65 23.63 +/- 1.09 0.000% * 0.5462% (0.57 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 LYS+ 65 22.93 +/- 0.57 0.000% * 0.2406% (0.25 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 65 21.86 +/- 0.64 0.000% * 0.1489% (0.15 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 65 17.46 +/- 0.89 0.001% * 0.0362% (0.38 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 65 22.14 +/- 1.21 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 = 161.0: * O T QE LYS+ 65 - HG2 LYS+ 65 2.71 +/- 0.22 99.995% * 98.8300% (1.00 10.00 4.44 160.99) = 100.000% kept T QE LYS+ 33 - HG2 LYS+ 65 16.16 +/- 2.05 0.003% * 0.8863% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG2 LYS+ 65 23.40 +/- 1.31 0.000% * 0.0954% (0.97 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG2 LYS+ 65 22.76 +/- 1.33 0.000% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG2 LYS+ 65 24.99 +/- 1.02 0.000% * 0.0912% (0.92 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG2 LYS+ 65 21.77 +/- 1.15 0.000% * 0.0371% (0.38 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 = 161.0: * T HA LYS+ 65 - QD LYS+ 65 2.92 +/- 0.60 96.489% * 96.9449% (0.92 10.00 4.75 160.99) = 99.997% kept HA2 GLY 16 - QD LYS+ 65 6.68 +/- 1.40 2.423% * 0.1014% (0.97 1.00 0.02 0.02) = 0.003% T HA LYS+ 121 - QD LYS+ 65 16.88 +/- 0.70 0.005% * 0.5946% (0.57 10.00 0.02 0.02) = 0.000% QB SER 117 - HD3 LYS+ 111 8.36 +/- 0.61 0.338% * 0.0065% (0.06 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 65 13.48 +/- 0.88 0.022% * 0.0993% (0.95 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QD LYS+ 102 14.63 +/- 1.25 0.013% * 0.1503% (0.14 10.00 0.02 0.02) = 0.000% QB SER 117 - HD2 LYS+ 111 7.99 +/- 0.65 0.381% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HD3 LYS+ 111 16.43 +/- 0.89 0.005% * 0.1472% (0.14 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HD2 LYS+ 111 16.12 +/- 1.02 0.006% * 0.0911% (0.09 10.00 0.02 0.02) = 0.000% HA GLN 32 - QD LYS+ 38 9.77 +/- 0.40 0.123% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HB THR 94 - HD3 LYS+ 111 12.87 +/- 0.48 0.023% * 0.0168% (0.16 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QD LYS+ 38 17.93 +/- 0.87 0.003% * 0.1086% (0.10 10.00 0.02 0.02) = 0.000% T HA LYS+ 65 - QD LYS+ 38 19.61 +/- 1.09 0.002% * 0.1771% (0.17 10.00 0.02 0.02) = 0.000% HB THR 94 - HD2 LYS+ 111 13.00 +/- 0.46 0.021% * 0.0104% (0.10 1.00 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 65 16.12 +/- 0.81 0.007% * 0.0262% (0.25 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - QD LYS+ 102 22.83 +/- 1.15 0.001% * 0.2450% (0.23 10.00 0.02 0.02) = 0.000% HD2 PRO 52 - HD3 LYS+ 111 13.46 +/- 1.00 0.018% * 0.0089% (0.08 1.00 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 65 19.06 +/- 0.70 0.002% * 0.0803% (0.76 1.00 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 65 18.88 +/- 0.54 0.002% * 0.0679% (0.65 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HD2 LYS+ 111 12.92 +/- 1.05 0.025% * 0.0055% (0.05 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HD3 LYS+ 111 24.20 +/- 0.46 0.001% * 0.2400% (0.23 10.00 0.02 0.02) = 0.000% HA ALA 120 - HD3 LYS+ 111 16.76 +/- 0.59 0.004% * 0.0246% (0.23 1.00 0.02 0.02) = 0.000% HA GLN 32 - QD LYS+ 102 13.47 +/- 1.38 0.020% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 65 19.42 +/- 0.98 0.002% * 0.0511% (0.49 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HD2 LYS+ 111 23.19 +/- 0.62 0.001% * 0.1485% (0.14 10.00 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 102 17.97 +/- 1.27 0.003% * 0.0251% (0.24 1.00 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 102 17.07 +/- 0.99 0.005% * 0.0172% (0.16 1.00 0.02 0.02) = 0.000% HA ALA 120 - HD2 LYS+ 111 16.05 +/- 0.77 0.005% * 0.0152% (0.14 1.00 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 102 18.47 +/- 1.31 0.003% * 0.0256% (0.24 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HD3 LYS+ 111 16.07 +/- 0.94 0.006% * 0.0127% (0.12 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 65 19.38 +/- 0.98 0.002% * 0.0358% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD LYS+ 38 17.83 +/- 2.12 0.004% * 0.0185% (0.18 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HD2 LYS+ 111 15.32 +/- 0.96 0.008% * 0.0078% (0.07 1.00 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 102 15.95 +/- 1.12 0.007% * 0.0066% (0.06 1.00 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 65 24.49 +/- 0.78 0.000% * 0.1014% (0.97 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 38 19.53 +/- 0.79 0.002% * 0.0181% (0.17 1.00 0.02 0.02) = 0.000% QB SER 48 - HD3 LYS+ 111 20.10 +/- 0.46 0.001% * 0.0199% (0.19 1.00 0.02 0.02) = 0.000% QB SER 85 - HD3 LYS+ 111 21.96 +/- 0.80 0.001% * 0.0251% (0.24 1.00 0.02 0.02) = 0.000% QB SER 48 - HD2 LYS+ 111 19.75 +/- 0.57 0.002% * 0.0123% (0.12 1.00 0.02 0.02) = 0.000% HA GLN 32 - QD LYS+ 65 21.15 +/- 1.27 0.001% * 0.0208% (0.20 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD LYS+ 102 23.42 +/- 1.74 0.001% * 0.0256% (0.24 1.00 0.02 0.02) = 0.000% QB SER 85 - HD2 LYS+ 111 22.39 +/- 0.73 0.001% * 0.0155% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 102 19.34 +/- 1.42 0.003% * 0.0046% (0.04 1.00 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 38 23.38 +/- 0.56 0.001% * 0.0185% (0.18 1.00 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 38 22.84 +/- 0.49 0.001% * 0.0124% (0.12 1.00 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 102 25.62 +/- 0.77 0.000% * 0.0203% (0.19 1.00 0.02 0.02) = 0.000% HA ALA 88 - HD3 LYS+ 111 20.26 +/- 0.89 0.001% * 0.0046% (0.04 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HD3 LYS+ 111 30.66 +/- 1.29 0.000% * 0.0515% (0.05 10.00 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 38 20.81 +/- 0.63 0.001% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 65 26.77 +/- 0.73 0.000% * 0.0184% (0.18 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 LYS+ 111 29.11 +/- 0.57 0.000% * 0.0251% (0.24 1.00 0.02 0.02) = 0.000% HA ALA 88 - HD2 LYS+ 111 20.89 +/- 0.78 0.001% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 102 26.16 +/- 1.25 0.000% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD2 LYS+ 111 28.23 +/- 0.67 0.000% * 0.0155% (0.15 1.00 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 38 28.30 +/- 0.49 0.000% * 0.0147% (0.14 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 102 29.17 +/- 0.99 0.000% * 0.0129% (0.12 1.00 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 38 26.32 +/- 0.64 0.000% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 38 30.79 +/- 0.84 0.000% * 0.0065% (0.06 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 38 33.08 +/- 0.59 0.000% * 0.0093% (0.09 1.00 0.02 0.02) = 0.000% HA GLN 32 - HD2 LYS+ 111 30.67 +/- 1.23 0.000% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.03 A, kept. Peak 708 (1.80, 1.66, 29.54 ppm): 40 chemical-shift based assignments, quality = 0.87, support = 5.1, residual support = 160.7: * O T QB LYS+ 65 - QD LYS+ 65 2.16 +/- 0.14 53.134% * 77.3143% (1.00 10.00 5.18 160.99) = 82.679% kept O T QB LYS+ 102 - QD LYS+ 102 2.27 +/- 0.35 44.927% * 19.1545% (0.25 10.00 4.75 159.55) = 17.320% kept HB3 GLN 17 - QD LYS+ 65 5.74 +/- 1.83 1.655% * 0.0469% (0.61 1.00 0.02 0.02) = 0.002% QB LYS+ 66 - QD LYS+ 65 6.53 +/- 0.30 0.072% * 0.0438% (0.57 1.00 0.02 26.94) = 0.000% T QB LYS+ 102 - QD LYS+ 38 9.58 +/- 1.94 0.012% * 0.1384% (0.18 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 102 6.36 +/- 0.88 0.170% * 0.0049% (0.06 1.00 0.02 22.45) = 0.000% T HB VAL 41 - QD LYS+ 102 9.49 +/- 0.99 0.009% * 0.0733% (0.09 10.00 0.02 0.02) = 0.000% T HG2 PRO 93 - HD2 LYS+ 111 9.90 +/- 0.56 0.006% * 0.0989% (0.13 10.00 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 38 10.88 +/- 0.46 0.003% * 0.0530% (0.07 10.00 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 65 17.46 +/- 0.93 0.000% * 0.6458% (0.84 10.00 0.02 0.02) = 0.000% HG2 PRO 93 - HD3 LYS+ 111 10.39 +/- 0.62 0.004% * 0.0160% (0.21 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 65 13.67 +/- 1.04 0.001% * 0.0771% (1.00 1.00 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 65 17.33 +/- 0.98 0.000% * 0.2902% (0.38 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - QD LYS+ 65 20.62 +/- 0.91 0.000% * 0.7578% (0.98 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 38 11.04 +/- 0.45 0.003% * 0.0141% (0.18 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 102 13.56 +/- 0.99 0.001% * 0.0195% (0.25 1.00 0.02 0.02) = 0.000% T QB LYS+ 65 - QD LYS+ 38 18.91 +/- 0.75 0.000% * 0.1412% (0.18 10.00 0.02 0.02) = 0.000% T QB LYS+ 65 - HD3 LYS+ 111 20.07 +/- 0.61 0.000% * 0.1914% (0.25 10.00 0.02 0.02) = 0.000% T QB LYS+ 65 - HD2 LYS+ 111 19.09 +/- 0.71 0.000% * 0.1184% (0.15 10.00 0.02 0.02) = 0.000% T QB LYS+ 65 - QD LYS+ 102 20.93 +/- 0.79 0.000% * 0.1954% (0.25 10.00 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 102 22.10 +/- 0.91 0.000% * 0.1632% (0.21 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HD2 LYS+ 111 20.99 +/- 1.02 0.000% * 0.1161% (0.15 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 38 14.14 +/- 0.98 0.001% * 0.0035% (0.05 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 38 16.29 +/- 0.80 0.000% * 0.0080% (0.10 1.00 0.02 0.02) = 0.000% T HB VAL 41 - HD2 LYS+ 111 22.25 +/- 1.01 0.000% * 0.0445% (0.06 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 102 17.90 +/- 1.01 0.000% * 0.0111% (0.14 1.00 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 38 27.01 +/- 0.50 0.000% * 0.1180% (0.15 10.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD3 LYS+ 111 20.64 +/- 1.12 0.000% * 0.0188% (0.24 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD3 LYS+ 111 18.82 +/- 0.71 0.000% * 0.0108% (0.14 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 LYS+ 111 17.99 +/- 0.92 0.000% * 0.0067% (0.09 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 65 21.56 +/- 0.88 0.000% * 0.0193% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD LYS+ 38 20.09 +/- 1.65 0.000% * 0.0086% (0.11 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD3 LYS+ 111 24.12 +/- 0.63 0.000% * 0.0191% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 LYS+ 111 19.43 +/- 0.91 0.000% * 0.0048% (0.06 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 LYS+ 111 23.81 +/- 0.57 0.000% * 0.0118% (0.15 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD3 LYS+ 111 22.26 +/- 1.13 0.000% * 0.0072% (0.09 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD LYS+ 102 24.35 +/- 1.06 0.000% * 0.0119% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 LYS+ 111 19.86 +/- 0.87 0.000% * 0.0030% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD3 LYS+ 111 27.60 +/- 0.69 0.000% * 0.0116% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD2 LYS+ 111 26.68 +/- 0.65 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 = 0.994, support = 4.41, residual support = 160.1: * O T HG2 LYS+ 65 - QD LYS+ 65 2.29 +/- 0.09 88.002% * 56.2251% (1.00 10.00 4.44 160.99) = 99.440% kept T QD LYS+ 66 - QD LYS+ 65 5.68 +/- 0.78 0.682% * 40.8278% (0.73 10.00 4.20 26.94) = 0.560% O HB3 LYS+ 111 - HD3 LYS+ 111 3.79 +/- 0.14 4.461% * 0.0024% (0.04 1.00 0.02 314.18) = 0.000% O HB3 LYS+ 111 - HD2 LYS+ 111 3.58 +/- 0.29 6.583% * 0.0015% (0.03 1.00 0.02 314.18) = 0.000% T HB2 LYS+ 74 - QD LYS+ 65 11.59 +/- 0.91 0.006% * 0.4696% (0.84 10.00 0.02 0.02) = 0.000% HG LEU 104 - QD LYS+ 102 6.71 +/- 0.93 0.205% * 0.0035% (0.06 1.00 0.02 0.33) = 0.000% T HD2 LYS+ 121 - QD LYS+ 102 13.04 +/- 1.73 0.004% * 0.1409% (0.25 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - QD LYS+ 65 11.90 +/- 1.30 0.006% * 0.0868% (0.15 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HD3 LYS+ 111 15.11 +/- 1.96 0.002% * 0.1380% (0.25 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 65 18.39 +/- 1.03 0.000% * 0.5573% (0.99 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD LYS+ 102 13.39 +/- 1.21 0.003% * 0.0354% (0.06 10.00 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 65 14.22 +/- 1.27 0.002% * 0.0557% (0.99 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD LYS+ 65 16.63 +/- 0.61 0.001% * 0.1402% (0.25 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 38 17.96 +/- 1.83 0.000% * 0.1018% (0.18 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HD3 LYS+ 111 14.83 +/- 0.90 0.001% * 0.0347% (0.06 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 38 9.72 +/- 0.53 0.016% * 0.0023% (0.04 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 102 11.30 +/- 1.40 0.009% * 0.0032% (0.06 1.00 0.02 0.02) = 0.000% T QD LYS+ 66 - QD LYS+ 38 18.42 +/- 0.79 0.000% * 0.0746% (0.13 10.00 0.02 0.02) = 0.000% T QD LYS+ 66 - HD3 LYS+ 111 19.63 +/- 0.87 0.000% * 0.1011% (0.18 10.00 0.02 0.02) = 0.000% T QD LYS+ 66 - QD LYS+ 102 20.23 +/- 1.16 0.000% * 0.1032% (0.18 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 65 14.55 +/- 1.31 0.002% * 0.0125% (0.22 1.00 0.02 0.02) = 0.000% HG LEU 104 - QD LYS+ 38 11.20 +/- 0.87 0.007% * 0.0026% (0.05 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HD3 LYS+ 111 21.31 +/- 0.76 0.000% * 0.1163% (0.21 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QD LYS+ 38 21.24 +/- 1.03 0.000% * 0.1027% (0.18 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD LYS+ 38 20.90 +/- 0.72 0.000% * 0.0858% (0.15 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HD2 LYS+ 111 15.03 +/- 1.92 0.002% * 0.0085% (0.15 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HD3 LYS+ 111 22.93 +/- 0.57 0.000% * 0.1392% (0.25 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD LYS+ 38 17.51 +/- 1.06 0.000% * 0.0256% (0.05 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QD LYS+ 102 23.63 +/- 1.09 0.000% * 0.1421% (0.25 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HD2 LYS+ 111 21.86 +/- 0.64 0.000% * 0.0861% (0.15 10.00 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 38 15.53 +/- 0.45 0.001% * 0.0102% (0.18 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 102 17.07 +/- 0.77 0.001% * 0.0141% (0.25 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HD3 LYS+ 111 18.97 +/- 1.00 0.000% * 0.0215% (0.04 10.00 0.02 0.02) = 0.000% HG LEU 104 - QD LYS+ 65 19.08 +/- 0.85 0.000% * 0.0140% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HD2 LYS+ 111 14.60 +/- 1.14 0.001% * 0.0021% (0.04 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - QD LYS+ 102 21.52 +/- 1.01 0.000% * 0.0219% (0.04 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 65 19.23 +/- 0.79 0.000% * 0.0098% (0.18 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HD2 LYS+ 111 18.68 +/- 1.05 0.000% * 0.0063% (0.11 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD LYS+ 102 20.93 +/- 0.71 0.000% * 0.0119% (0.21 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - QD LYS+ 38 22.59 +/- 0.74 0.000% * 0.0158% (0.03 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HD2 LYS+ 111 20.70 +/- 0.82 0.000% * 0.0072% (0.13 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HD3 LYS+ 111 23.56 +/- 0.50 0.000% * 0.0138% (0.25 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HD2 LYS+ 111 23.31 +/- 0.46 0.000% * 0.0085% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 104 - HD3 LYS+ 111 20.38 +/- 0.77 0.000% * 0.0035% (0.06 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 102 19.55 +/- 1.09 0.000% * 0.0025% (0.04 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HD2 LYS+ 111 18.32 +/- 0.98 0.000% * 0.0013% (0.02 1.00 0.02 0.02) = 0.000% HG LEU 104 - HD2 LYS+ 111 20.50 +/- 0.81 0.000% * 0.0021% (0.04 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HD3 LYS+ 111 22.74 +/- 0.77 0.000% * 0.0031% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HD2 LYS+ 111 22.48 +/- 0.78 0.000% * 0.0019% (0.03 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 38 26.06 +/- 0.69 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 = 161.0: * O T QE LYS+ 65 - QD LYS+ 65 2.11 +/- 0.03 99.920% * 97.0780% (1.00 10.00 4.00 160.99) = 100.000% kept T QE LYS+ 33 - QD LYS+ 38 9.81 +/- 1.11 0.013% * 0.1590% (0.16 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - QD LYS+ 65 15.18 +/- 2.20 0.001% * 0.8706% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 38 7.44 +/- 0.50 0.056% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - QD LYS+ 102 15.79 +/- 1.10 0.001% * 0.2201% (0.23 10.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 102 11.47 +/- 1.45 0.006% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - QD LYS+ 38 20.56 +/- 1.15 0.000% * 0.1773% (0.18 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HD3 LYS+ 111 21.72 +/- 1.13 0.000% * 0.2403% (0.25 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HD2 LYS+ 111 20.70 +/- 1.00 0.000% * 0.1487% (0.15 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 102 15.71 +/- 1.40 0.001% * 0.0227% (0.23 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - QD LYS+ 102 22.96 +/- 1.10 0.000% * 0.2454% (0.25 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - QD LYS+ 102 16.97 +/- 1.24 0.000% * 0.0237% (0.24 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - QD LYS+ 38 15.95 +/- 0.40 0.001% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - QD LYS+ 65 22.34 +/- 1.49 0.000% * 0.0937% (0.97 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 65 21.59 +/- 1.47 0.000% * 0.0589% (0.61 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 65 24.20 +/- 0.91 0.000% * 0.0896% (0.92 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 65 21.00 +/- 0.90 0.000% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HD3 LYS+ 111 28.40 +/- 1.38 0.000% * 0.2155% (0.22 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HD2 LYS+ 111 28.12 +/- 1.53 0.000% * 0.1334% (0.14 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HD3 LYS+ 111 22.34 +/- 1.00 0.000% * 0.0222% (0.23 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 38 21.15 +/- 0.63 0.000% * 0.0164% (0.17 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HD2 LYS+ 111 22.78 +/- 0.89 0.000% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HD3 LYS+ 111 22.85 +/- 0.60 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HD2 LYS+ 111 22.59 +/- 0.61 0.000% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HD3 LYS+ 111 30.39 +/- 0.87 0.000% * 0.0232% (0.24 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 102 26.17 +/- 1.02 0.000% * 0.0092% (0.09 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HD3 LYS+ 111 30.30 +/- 1.45 0.000% * 0.0146% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HD2 LYS+ 111 30.44 +/- 0.77 0.000% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HD2 LYS+ 111 30.36 +/- 1.41 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 38 29.05 +/- 0.53 0.000% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.04 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 = 0.906, support = 4.72, residual support = 157.9: * T HA LYS+ 65 - QE LYS+ 65 4.06 +/- 0.50 80.714% * 88.0388% (0.92 10.00 4.75 160.99) = 97.920% kept T HA GLN 32 - QE LYS+ 33 6.60 +/- 1.53 15.523% * 9.7024% (0.10 10.00 3.50 13.68) = 2.075% kept HA2 GLY 16 - QE LYS+ 65 7.70 +/- 1.38 3.225% * 0.0920% (0.97 1.00 0.02 0.02) = 0.004% T HA LYS+ 65 - QE LYS+ 33 15.05 +/- 1.85 0.053% * 0.4526% (0.47 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - QE LYS+ 33 12.02 +/- 2.14 0.261% * 0.0473% (0.50 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QE LYS+ 65 17.32 +/- 1.20 0.018% * 0.5399% (0.57 10.00 0.02 0.02) = 0.000% HA ALA 120 - QE LYS+ 65 13.87 +/- 1.36 0.081% * 0.0902% (0.95 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QE LYS+ 33 21.02 +/- 1.58 0.006% * 0.2776% (0.29 10.00 0.02 0.02) = 0.000% QB SER 48 - QE LYS+ 65 18.46 +/- 1.20 0.012% * 0.0729% (0.76 1.00 0.02 0.02) = 0.000% T HA GLN 32 - QE LYS+ 65 21.75 +/- 1.19 0.004% * 0.1887% (0.20 10.00 0.02 0.02) = 0.000% QB SER 117 - QE LYS+ 65 16.17 +/- 1.16 0.029% * 0.0238% (0.25 1.00 0.02 0.02) = 0.000% HB THR 94 - QE LYS+ 65 18.65 +/- 0.82 0.010% * 0.0617% (0.65 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QE LYS+ 65 18.61 +/- 1.48 0.012% * 0.0464% (0.49 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 65 18.69 +/- 1.40 0.011% * 0.0325% (0.34 1.00 0.02 0.02) = 0.000% QB SER 85 - QE LYS+ 33 19.46 +/- 1.44 0.008% * 0.0473% (0.50 1.00 0.02 0.02) = 0.000% HA ALA 120 - QE LYS+ 33 20.90 +/- 1.71 0.006% * 0.0464% (0.49 1.00 0.02 0.02) = 0.000% HB THR 94 - QE LYS+ 33 19.72 +/- 1.41 0.008% * 0.0317% (0.33 1.00 0.02 0.02) = 0.000% QB SER 85 - QE LYS+ 65 24.34 +/- 1.06 0.002% * 0.0920% (0.97 1.00 0.02 0.02) = 0.000% QB SER 48 - QE LYS+ 33 21.85 +/- 1.66 0.004% * 0.0375% (0.39 1.00 0.02 0.02) = 0.000% QB SER 117 - QE LYS+ 33 21.93 +/- 1.34 0.004% * 0.0122% (0.13 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 33 25.93 +/- 1.75 0.002% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QE LYS+ 33 27.59 +/- 1.78 0.001% * 0.0239% (0.25 1.00 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 33 23.09 +/- 1.47 0.003% * 0.0086% (0.09 1.00 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 65 26.56 +/- 0.95 0.001% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.01 A, kept. Peak 722 (1.80, 2.93, 42.22 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 5.17, residual support = 161.0: * T QB LYS+ 65 - QE LYS+ 65 3.00 +/- 0.59 88.735% * 98.8024% (1.00 10.00 5.18 160.99) = 99.993% kept HB3 GLN 17 - QE LYS+ 65 6.31 +/- 1.84 9.050% * 0.0599% (0.61 1.00 0.02 0.02) = 0.006% HB2 LEU 71 - QE LYS+ 33 7.37 +/- 1.46 1.276% * 0.0507% (0.51 1.00 0.02 0.02) = 0.001% QB LYS+ 66 - QE LYS+ 65 7.12 +/- 0.77 0.658% * 0.0559% (0.57 1.00 0.02 26.94) = 0.000% T QB LYS+ 65 - QE LYS+ 33 15.19 +/- 1.62 0.009% * 0.5079% (0.51 10.00 0.02 0.02) = 0.000% HB VAL 41 - QE LYS+ 33 10.36 +/- 1.49 0.191% * 0.0191% (0.19 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 65 14.29 +/- 0.99 0.012% * 0.0986% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 33 12.76 +/- 1.94 0.032% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QE LYS+ 33 14.63 +/- 1.11 0.010% * 0.0498% (0.50 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 65 16.95 +/- 1.10 0.004% * 0.0825% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 33 14.88 +/- 1.55 0.011% * 0.0288% (0.29 1.00 0.02 0.02) = 0.000% HB VAL 41 - QE LYS+ 65 17.82 +/- 1.04 0.003% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QE LYS+ 65 21.12 +/- 1.09 0.001% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 33 15.99 +/- 1.10 0.006% * 0.0127% (0.13 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 33 23.23 +/- 1.47 0.001% * 0.0424% (0.43 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 65 21.90 +/- 0.97 0.001% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.01 A, kept. Peak 724 (1.50, 2.93, 42.22 ppm): 20 chemical-shift based assignments, quality = 0.997, support = 4.42, residual support = 160.4: * O T HG2 LYS+ 65 - QE LYS+ 65 2.71 +/- 0.22 97.431% * 85.6202% (1.00 10.00 4.44 160.99) = 99.660% kept QD LYS+ 66 - QE LYS+ 65 6.22 +/- 1.12 2.121% * 13.4062% (0.73 1.00 4.31 26.94) = 0.340% QG2 THR 26 - QE LYS+ 33 7.92 +/- 1.52 0.317% * 0.0436% (0.51 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QE LYS+ 65 11.39 +/- 1.14 0.024% * 0.0715% (0.84 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QE LYS+ 33 16.16 +/- 2.05 0.003% * 0.4401% (0.51 10.00 0.02 0.02) = 0.000% QG2 THR 26 - QE LYS+ 65 14.32 +/- 1.37 0.006% * 0.0849% (0.99 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 65 11.57 +/- 1.71 0.031% * 0.0132% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QE LYS+ 33 11.21 +/- 1.74 0.039% * 0.0098% (0.11 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QE LYS+ 33 13.72 +/- 1.73 0.008% * 0.0368% (0.43 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QE LYS+ 65 18.80 +/- 1.44 0.001% * 0.0849% (0.99 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QE LYS+ 33 16.70 +/- 1.65 0.002% * 0.0320% (0.37 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QE LYS+ 65 15.29 +/- 1.30 0.004% * 0.0191% (0.22 1.00 0.02 0.02) = 0.000% HG LEU 104 - QE LYS+ 33 15.32 +/- 1.12 0.004% * 0.0110% (0.13 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QE LYS+ 65 17.00 +/- 1.11 0.002% * 0.0213% (0.25 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QE LYS+ 33 21.15 +/- 2.14 0.001% * 0.0436% (0.51 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 33 16.10 +/- 1.64 0.003% * 0.0068% (0.08 1.00 0.02 0.02) = 0.000% HG LEU 104 - QE LYS+ 65 19.65 +/- 1.09 0.001% * 0.0213% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 65 18.96 +/- 1.07 0.001% * 0.0150% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QE LYS+ 33 19.98 +/- 1.45 0.001% * 0.0110% (0.13 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 33 25.12 +/- 1.39 0.000% * 0.0077% (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 = 161.0: * O T QD LYS+ 65 - QE LYS+ 65 2.11 +/- 0.03 99.943% * 96.2302% (1.00 10.00 4.00 160.99) = 100.000% kept T QD LYS+ 38 - QE LYS+ 33 9.81 +/- 1.11 0.013% * 0.4567% (0.47 10.00 0.02 0.02) = 0.000% QB ALA 57 - QE LYS+ 65 8.39 +/- 0.88 0.032% * 0.0268% (0.28 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 33 15.18 +/- 2.20 0.001% * 0.4947% (0.51 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 65 11.30 +/- 1.37 0.006% * 0.0545% (0.57 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 33 15.79 +/- 1.10 0.001% * 0.2801% (0.29 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - QE LYS+ 65 20.56 +/- 1.15 0.000% * 0.8883% (0.92 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 65 14.23 +/- 1.38 0.001% * 0.0328% (0.34 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 65 16.84 +/- 1.18 0.000% * 0.0960% (1.00 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 65 22.96 +/- 1.10 0.000% * 0.5448% (0.57 10.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 33 15.81 +/- 1.56 0.001% * 0.0490% (0.51 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 33 14.95 +/- 1.65 0.001% * 0.0280% (0.29 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 65 21.72 +/- 1.13 0.000% * 0.2400% (0.25 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 65 20.70 +/- 1.00 0.000% * 0.1485% (0.15 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 65 16.74 +/- 1.06 0.000% * 0.0361% (0.38 1.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 65 21.54 +/- 1.34 0.000% * 0.0954% (0.99 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 33 20.12 +/- 1.80 0.000% * 0.0494% (0.51 1.00 0.02 0.02) = 0.000% QB ALA 57 - QE LYS+ 33 17.34 +/- 1.43 0.000% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 33 20.59 +/- 1.76 0.000% * 0.0169% (0.18 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 33 28.40 +/- 1.38 0.000% * 0.1234% (0.13 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 33 28.12 +/- 1.53 0.000% * 0.0763% (0.08 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 33 23.20 +/- 1.48 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 = 4.99, residual support = 113.7: * O T QB LYS+ 66 - HA LYS+ 66 2.41 +/- 0.06 96.095% * 98.9428% (1.00 10.00 4.99 113.74) = 99.998% kept QB LYS+ 65 - HA LYS+ 66 4.15 +/- 0.13 3.765% * 0.0560% (0.57 1.00 0.02 26.94) = 0.002% HG LEU 123 - HA LYS+ 66 8.36 +/- 1.45 0.135% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 66 13.78 +/- 0.33 0.003% * 0.0521% (0.53 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LYS+ 66 22.12 +/- 1.21 0.000% * 0.5602% (0.57 10.00 0.02 0.02) = 0.000% HB VAL 41 - HA LYS+ 66 17.25 +/- 0.33 0.001% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA LYS+ 66 19.68 +/- 0.90 0.000% * 0.0680% (0.69 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 66 20.59 +/- 0.98 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LYS+ 66 21.52 +/- 0.73 0.000% * 0.0826% (0.84 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 = 4.37, residual support = 113.7: * O T QG LYS+ 66 - HA LYS+ 66 2.58 +/- 0.25 97.543% * 98.9829% (1.00 10.00 4.37 113.74) = 99.995% kept T HG LEU 67 - HA LYS+ 66 5.98 +/- 0.99 0.996% * 0.3715% (0.38 10.00 0.02 10.46) = 0.004% HB3 LEU 67 - HA LYS+ 66 5.82 +/- 0.68 1.351% * 0.0936% (0.95 1.00 0.02 10.46) = 0.001% QB ALA 61 - HA LYS+ 66 8.46 +/- 0.38 0.091% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA LYS+ 66 12.96 +/- 0.77 0.007% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 73 - HA LYS+ 66 15.20 +/- 0.42 0.003% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 66 14.52 +/- 0.55 0.004% * 0.0521% (0.53 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HA LYS+ 66 14.64 +/- 0.63 0.003% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 66 17.12 +/- 0.48 0.001% * 0.0600% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA LYS+ 66 23.05 +/- 1.51 0.000% * 0.0859% (0.87 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 66 24.14 +/- 1.10 0.000% * 0.0640% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 66 24.79 +/- 1.08 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 = 4.42, residual support = 113.7: * T QD LYS+ 66 - HA LYS+ 66 2.33 +/- 0.37 99.534% * 98.7926% (1.00 10.00 4.42 113.74) = 100.000% kept HG2 LYS+ 65 - HA LYS+ 66 6.49 +/- 0.64 0.456% * 0.0717% (0.73 1.00 0.02 26.94) = 0.000% T HD2 LYS+ 121 - HA LYS+ 66 15.96 +/- 1.22 0.001% * 0.7911% (0.80 10.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HA LYS+ 66 14.07 +/- 0.81 0.003% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LYS+ 66 15.95 +/- 0.70 0.002% * 0.0520% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 66 17.31 +/- 0.93 0.001% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 66 15.57 +/- 0.62 0.002% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 66 17.65 +/- 0.39 0.001% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 66 20.28 +/- 0.55 0.000% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.01 A, kept. Peak 733 (2.87, 4.07, 57.65 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 113.7: * T QE LYS+ 66 - HA LYS+ 66 4.05 +/- 0.24 99.565% * 99.6609% (1.00 10.00 3.74 113.74) = 100.000% kept HB2 ASN 69 - HA LYS+ 66 10.23 +/- 0.59 0.428% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA LYS+ 66 23.20 +/- 0.58 0.003% * 0.2219% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASN 35 - HA LYS+ 66 22.48 +/- 0.64 0.004% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 4.39 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 = 4.99, residual support = 113.7: * O T HA LYS+ 66 - QB LYS+ 66 2.41 +/- 0.06 99.941% * 99.9488% (1.00 10.00 4.99 113.74) = 100.000% kept HA1 GLY 16 - QB LYS+ 66 8.52 +/- 0.84 0.058% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QB LYS+ 66 19.75 +/- 0.78 0.000% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QB LYS+ 66 24.28 +/- 0.51 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 = 0.991, support = 4.36, residual support = 112.2: * O T QG LYS+ 66 - QB LYS+ 66 2.06 +/- 0.01 95.611% * 71.9610% (1.00 10.00 4.37 113.74) = 98.532% kept T HG LEU 67 - QB LYS+ 66 4.85 +/- 1.48 3.795% * 27.0078% (0.38 10.00 4.07 10.46) = 1.468% kept HB3 LEU 67 - QB LYS+ 66 5.05 +/- 0.44 0.527% * 0.0681% (0.95 1.00 0.02 10.46) = 0.001% QB ALA 61 - QB LYS+ 66 7.32 +/- 0.46 0.050% * 0.0601% (0.84 1.00 0.02 0.02) = 0.000% HG LEU 40 - QB LYS+ 66 10.01 +/- 0.56 0.008% * 0.0350% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QB LYS+ 66 11.07 +/- 0.71 0.004% * 0.0350% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 73 - QB LYS+ 66 12.77 +/- 0.50 0.002% * 0.0681% (0.95 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - QB LYS+ 66 18.89 +/- 1.39 0.000% * 0.6242% (0.87 10.00 0.02 0.02) = 0.000% HG12 ILE 19 - QB LYS+ 66 13.18 +/- 0.42 0.001% * 0.0379% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - QB LYS+ 66 13.89 +/- 0.65 0.001% * 0.0436% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 80 - QB LYS+ 66 20.59 +/- 1.01 0.000% * 0.0466% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QB LYS+ 66 21.18 +/- 0.98 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 = 4.42, residual support = 113.7: * O T QD LYS+ 66 - QB LYS+ 66 2.35 +/- 0.16 99.674% * 98.1588% (1.00 10.00 4.42 113.74) = 99.998% kept T HG2 LYS+ 65 - QB LYS+ 66 6.51 +/- 0.54 0.290% * 0.7128% (0.73 10.00 0.02 26.94) = 0.002% T HD2 LYS+ 121 - QB LYS+ 66 12.04 +/- 1.05 0.007% * 0.7860% (0.80 10.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QB LYS+ 66 10.29 +/- 0.67 0.017% * 0.0674% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 104 - QB LYS+ 66 13.60 +/- 0.78 0.003% * 0.0674% (0.69 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 66 13.40 +/- 0.54 0.003% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QB LYS+ 66 13.28 +/- 0.55 0.003% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QB LYS+ 66 15.48 +/- 0.34 0.001% * 0.0635% (0.65 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 66 16.02 +/- 0.68 0.001% * 0.0556% (0.57 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 = 3.71, residual support = 113.7: * T QE LYS+ 66 - QB LYS+ 66 2.77 +/- 0.56 99.875% * 99.6609% (1.00 10.00 3.71 113.74) = 100.000% kept HB2 ASN 69 - QB LYS+ 66 9.09 +/- 0.79 0.122% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - QB LYS+ 66 19.99 +/- 0.53 0.001% * 0.2219% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASN 35 - QB LYS+ 66 19.32 +/- 0.81 0.001% * 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 = 4.37, residual support = 113.7: * O T HA LYS+ 66 - QG LYS+ 66 2.58 +/- 0.25 89.649% * 99.8680% (1.00 10.00 4.37 113.74) = 99.999% kept T HA LYS+ 66 - HG LEU 67 5.98 +/- 0.99 0.943% * 0.0769% (0.08 10.00 0.02 10.46) = 0.001% HA1 GLY 16 - HG LEU 67 7.51 +/- 3.12 9.343% * 0.0010% (0.01 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - QG LYS+ 66 9.06 +/- 0.74 0.063% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QG LYS+ 66 21.46 +/- 0.73 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QG LYS+ 66 24.58 +/- 0.85 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG LEU 67 18.23 +/- 1.59 0.001% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG LEU 67 26.33 +/- 0.93 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 = 4.38, residual support = 112.8: * O T QB LYS+ 66 - QG LYS+ 66 2.06 +/- 0.01 89.160% * 84.7565% (1.00 10.00 4.37 113.74) = 98.884% kept QB LYS+ 65 - QG LYS+ 66 3.33 +/- 0.43 6.359% * 13.3746% (0.57 1.00 5.57 26.94) = 1.113% kept T QB LYS+ 66 - HG LEU 67 4.85 +/- 1.48 3.644% * 0.0652% (0.08 10.00 0.02 10.46) = 0.003% HG LEU 123 - QG LYS+ 66 5.81 +/- 1.18 0.665% * 0.0480% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG LEU 67 9.41 +/- 3.51 0.117% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% T HB VAL 41 - QG LYS+ 66 15.45 +/- 0.62 0.001% * 0.8018% (0.95 10.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG LEU 67 7.76 +/- 0.86 0.041% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% T QB LYS+ 102 - QG LYS+ 66 17.38 +/- 0.56 0.000% * 0.5822% (0.69 10.00 0.02 0.02) = 0.000% T HB VAL 41 - HG LEU 67 13.21 +/- 1.20 0.001% * 0.0617% (0.07 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QG LYS+ 66 12.91 +/- 0.74 0.002% * 0.0446% (0.53 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG LEU 67 9.90 +/- 1.13 0.010% * 0.0034% (0.04 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QG LYS+ 66 16.35 +/- 1.05 0.000% * 0.0760% (0.90 1.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HG LEU 67 16.09 +/- 2.33 0.001% * 0.0448% (0.05 10.00 0.02 0.02) = 0.000% HB3 PRO 52 - QG LYS+ 66 17.54 +/- 1.05 0.000% * 0.0480% (0.57 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QG LYS+ 66 18.59 +/- 0.63 0.000% * 0.0708% (0.84 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG LEU 67 17.80 +/- 1.84 0.000% * 0.0054% (0.06 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG LEU 67 20.54 +/- 1.71 0.000% * 0.0059% (0.07 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG LEU 67 22.67 +/- 1.91 0.000% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.98 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 = 4.23, residual support = 113.7: * O T QD LYS+ 66 - QG LYS+ 66 2.08 +/- 0.03 98.508% * 98.6006% (1.00 10.00 4.23 113.74) = 99.999% kept HG2 LYS+ 65 - QG LYS+ 66 5.64 +/- 0.85 1.299% * 0.0716% (0.73 1.00 0.02 26.94) = 0.001% T QD LYS+ 66 - HG LEU 67 6.98 +/- 1.30 0.149% * 0.0759% (0.08 10.00 0.02 10.46) = 0.000% T HD2 LYS+ 121 - QG LYS+ 66 12.81 +/- 0.96 0.002% * 0.7895% (0.80 10.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QG LYS+ 66 11.06 +/- 0.53 0.005% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HG LEU 67 14.25 +/- 3.71 0.003% * 0.0608% (0.06 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG LEU 67 9.39 +/- 1.04 0.017% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QG LYS+ 66 13.31 +/- 0.83 0.002% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QG LYS+ 66 13.46 +/- 0.95 0.001% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 104 - QG LYS+ 66 15.11 +/- 0.76 0.001% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HG LEU 67 12.41 +/- 3.50 0.008% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HG LEU 67 14.37 +/- 1.50 0.001% * 0.0285% (0.03 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QG LYS+ 66 15.74 +/- 0.54 0.001% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QG LYS+ 66 16.07 +/- 0.55 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HG LEU 104 - HG LEU 67 13.57 +/- 2.67 0.003% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HG LEU 67 15.34 +/- 1.77 0.001% * 0.0049% (0.05 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG LEU 67 15.42 +/- 1.05 0.001% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG LEU 67 20.06 +/- 2.45 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 = 3.53, residual support = 113.7: * O T QE LYS+ 66 - QG LYS+ 66 2.15 +/- 0.10 99.833% * 99.5585% (1.00 10.00 3.53 113.74) = 100.000% kept T QE LYS+ 66 - HG LEU 67 7.68 +/- 1.50 0.091% * 0.0766% (0.08 10.00 0.02 10.46) = 0.000% HB2 ASN 69 - QG LYS+ 66 10.87 +/- 0.65 0.007% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HG LEU 67 7.68 +/- 0.87 0.068% * 0.0024% (0.02 1.00 0.02 3.01) = 0.000% T HB2 ASP- 76 - QG LYS+ 66 20.03 +/- 0.73 0.000% * 0.2217% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASN 35 - QG LYS+ 66 20.95 +/- 0.86 0.000% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HB3 ASN 35 - HG LEU 67 18.05 +/- 1.40 0.000% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG LEU 67 21.81 +/- 1.37 0.000% * 0.0171% (0.02 10.00 0.02 0.02) = 0.000% Distance limit 4.17 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 = 4.42, residual support = 113.7: * T HA LYS+ 66 - QD LYS+ 66 2.33 +/- 0.37 99.960% * 99.8184% (1.00 10.00 4.42 113.74) = 100.000% kept HA1 GLY 16 - QD LYS+ 66 9.35 +/- 0.73 0.037% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% T HA LYS+ 66 - HD2 LYS+ 121 15.96 +/- 1.22 0.001% * 0.1241% (0.12 10.00 0.02 0.02) = 0.000% HA GLU- 36 - QD LYS+ 66 22.13 +/- 0.62 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QD LYS+ 66 26.02 +/- 0.91 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HD2 LYS+ 121 20.87 +/- 1.90 0.000% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HD2 LYS+ 121 23.58 +/- 1.98 0.000% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HD2 LYS+ 121 27.33 +/- 0.93 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 = 0.982, support = 4.46, residual support = 110.1: * O T QB LYS+ 66 - QD LYS+ 66 2.35 +/- 0.16 92.325% * 63.5425% (1.00 10.00 4.42 113.74) = 95.766% kept T QB LYS+ 65 - QD LYS+ 66 3.92 +/- 0.61 7.210% * 35.9749% (0.57 10.00 5.29 26.94) = 4.234% kept HG LEU 123 - QD LYS+ 66 6.50 +/- 1.27 0.400% * 0.0360% (0.57 1.00 0.02 0.02) = 0.000% T QB LYS+ 66 - HD2 LYS+ 121 12.04 +/- 1.05 0.007% * 0.0790% (0.12 10.00 0.02 0.02) = 0.000% HG LEU 123 - HD2 LYS+ 121 9.41 +/- 1.09 0.032% * 0.0045% (0.07 1.00 0.02 2.36) = 0.000% HB2 LEU 71 - QD LYS+ 66 13.97 +/- 0.44 0.002% * 0.0334% (0.53 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD2 LYS+ 121 11.41 +/- 1.62 0.011% * 0.0054% (0.09 1.00 0.02 0.02) = 0.000% T QB LYS+ 65 - HD2 LYS+ 121 16.08 +/- 0.91 0.001% * 0.0447% (0.07 10.00 0.02 0.02) = 0.000% HB VAL 41 - QD LYS+ 66 16.66 +/- 0.48 0.001% * 0.0601% (0.95 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QD LYS+ 66 17.74 +/- 1.01 0.001% * 0.0570% (0.90 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 LYS+ 121 13.11 +/- 1.55 0.004% * 0.0066% (0.10 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD2 LYS+ 121 14.41 +/- 1.70 0.003% * 0.0075% (0.12 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QD LYS+ 66 18.33 +/- 0.79 0.000% * 0.0436% (0.69 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 66 18.80 +/- 1.33 0.000% * 0.0360% (0.57 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 66 19.92 +/- 0.93 0.000% * 0.0531% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 LYS+ 121 16.24 +/- 1.61 0.001% * 0.0042% (0.07 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HD2 LYS+ 121 18.53 +/- 1.11 0.000% * 0.0071% (0.11 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HD2 LYS+ 121 20.39 +/- 1.33 0.000% * 0.0045% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 4.71 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 = 4.23, residual support = 113.7: * O T QG LYS+ 66 - QD LYS+ 66 2.08 +/- 0.03 99.670% * 98.6304% (1.00 10.00 4.23 113.74) = 99.999% kept T HG LEU 67 - QD LYS+ 66 6.98 +/- 1.30 0.149% * 0.3702% (0.38 10.00 0.02 10.46) = 0.001% HB3 LEU 67 - QD LYS+ 66 7.13 +/- 0.46 0.066% * 0.0933% (0.95 1.00 0.02 10.46) = 0.000% QB ALA 61 - QD LYS+ 66 7.41 +/- 0.64 0.062% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HD2 LYS+ 121 10.60 +/- 2.03 0.031% * 0.0597% (0.06 10.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HD2 LYS+ 121 11.53 +/- 1.13 0.004% * 0.0597% (0.06 10.00 0.02 0.02) = 0.000% T QG LYS+ 66 - HD2 LYS+ 121 12.81 +/- 0.96 0.002% * 0.1226% (0.12 10.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 66 12.20 +/- 0.86 0.003% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% T HG LEU 67 - HD2 LYS+ 121 14.25 +/- 3.71 0.003% * 0.0460% (0.05 10.00 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 66 12.68 +/- 0.63 0.002% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 73 - QD LYS+ 66 15.04 +/- 0.62 0.001% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD LYS+ 66 14.53 +/- 0.72 0.001% * 0.0598% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD LYS+ 66 14.73 +/- 0.65 0.001% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HD2 LYS+ 121 14.21 +/- 2.31 0.002% * 0.0106% (0.11 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HD2 LYS+ 121 14.74 +/- 2.82 0.001% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD LYS+ 66 21.53 +/- 1.55 0.000% * 0.0856% (0.87 1.00 0.02 0.02) = 0.000% QB ALA 110 - HD2 LYS+ 121 14.87 +/- 0.85 0.001% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 61 - HD2 LYS+ 121 15.82 +/- 0.71 0.001% * 0.0102% (0.10 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD LYS+ 66 22.50 +/- 1.38 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HG LEU 73 - HD2 LYS+ 121 18.29 +/- 1.56 0.000% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD LYS+ 66 23.00 +/- 1.44 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HD2 LYS+ 121 22.84 +/- 1.50 0.000% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 80 - HD2 LYS+ 121 24.78 +/- 0.99 0.000% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HD2 LYS+ 121 25.47 +/- 1.37 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 = 3.42, residual support = 113.7: * O T QE LYS+ 66 - QD LYS+ 66 2.09 +/- 0.03 99.991% * 99.4957% (1.00 10.00 3.42 113.74) = 100.000% kept T QE LYS+ 66 - HD2 LYS+ 121 12.65 +/- 1.25 0.003% * 0.1237% (0.12 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - QD LYS+ 66 11.00 +/- 0.65 0.005% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - QD LYS+ 66 21.34 +/- 1.03 0.000% * 0.2215% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASN 35 - QD LYS+ 66 21.86 +/- 0.63 0.000% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HD2 LYS+ 121 16.38 +/- 2.20 0.001% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HB3 ASN 35 - HD2 LYS+ 121 21.93 +/- 2.00 0.000% * 0.0107% (0.11 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HD2 LYS+ 121 26.10 +/- 0.91 0.000% * 0.0275% (0.03 10.00 0.02 0.02) = 0.000% Distance limit 3.61 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 = 3.74, residual support = 113.7: * T HA LYS+ 66 - QE LYS+ 66 4.05 +/- 0.24 97.552% * 99.7309% (1.00 10.00 3.74 113.74) = 100.000% kept HA LYS+ 81 - HB2 ASP- 76 7.80 +/- 0.57 2.157% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - QE LYS+ 66 11.03 +/- 0.78 0.275% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% T HA LYS+ 66 - HB2 ASP- 76 23.20 +/- 0.58 0.003% * 0.2073% (0.21 10.00 0.02 0.02) = 0.000% HA GLU- 36 - QE LYS+ 66 22.80 +/- 1.08 0.003% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QE LYS+ 66 26.33 +/- 0.70 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HB2 ASP- 76 20.60 +/- 0.73 0.006% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB2 ASP- 76 25.12 +/- 0.61 0.002% * 0.0046% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 5.40 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 = 0.991, support = 3.68, residual support = 112.7: * T QB LYS+ 66 - QE LYS+ 66 2.77 +/- 0.56 87.926% * 87.7707% (1.00 10.00 3.71 113.74) = 99.053% kept QB LYS+ 65 - QE LYS+ 66 5.31 +/- 0.62 6.388% * 11.5039% (0.57 1.00 4.63 26.94) = 0.943% HG LEU 123 - QE LYS+ 66 5.14 +/- 1.42 5.647% * 0.0497% (0.57 1.00 0.02 0.02) = 0.004% HB2 LEU 71 - QE LYS+ 66 14.58 +/- 0.83 0.005% * 0.0462% (0.53 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 66 17.41 +/- 0.95 0.002% * 0.0787% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 41 - QE LYS+ 66 16.80 +/- 0.78 0.002% * 0.0830% (0.95 1.00 0.02 0.02) = 0.000% T QB LYS+ 66 - HB2 ASP- 76 19.99 +/- 0.53 0.001% * 0.1825% (0.21 10.00 0.02 0.02) = 0.000% HG2 PRO 93 - HB2 ASP- 76 13.48 +/- 0.70 0.010% * 0.0164% (0.19 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 66 18.39 +/- 1.25 0.002% * 0.0497% (0.57 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QE LYS+ 66 17.99 +/- 0.89 0.002% * 0.0603% (0.69 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 66 19.60 +/- 0.72 0.001% * 0.0733% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 ASP- 76 15.70 +/- 0.64 0.004% * 0.0103% (0.12 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB2 ASP- 76 17.80 +/- 0.76 0.002% * 0.0173% (0.20 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 ASP- 76 16.89 +/- 0.56 0.003% * 0.0096% (0.11 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB2 ASP- 76 17.97 +/- 0.58 0.002% * 0.0103% (0.12 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 ASP- 76 20.14 +/- 0.73 0.001% * 0.0152% (0.17 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 ASP- 76 22.69 +/- 0.53 0.000% * 0.0125% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 123 - HB2 ASP- 76 25.92 +/- 1.22 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 = 3.53, residual support = 113.7: * O T QG LYS+ 66 - QE LYS+ 66 2.15 +/- 0.10 98.947% * 98.5716% (1.00 10.00 3.53 113.74) = 100.000% kept T HG LEU 67 - QE LYS+ 66 7.68 +/- 1.50 0.090% * 0.3700% (0.38 10.00 0.02 10.46) = 0.000% HB3 LEU 67 - QE LYS+ 66 8.09 +/- 0.70 0.041% * 0.0932% (0.95 1.00 0.02 10.46) = 0.000% QB ALA 61 - QE LYS+ 66 8.05 +/- 0.71 0.044% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HG LEU 80 - HB2 ASP- 76 6.44 +/- 0.99 0.218% * 0.0133% (0.13 1.00 0.02 3.11) = 0.000% HB2 LEU 80 - HB2 ASP- 76 5.65 +/- 1.16 0.639% * 0.0036% (0.04 1.00 0.02 3.11) = 0.000% HB3 LEU 115 - QE LYS+ 66 11.46 +/- 0.69 0.005% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 66 12.62 +/- 1.03 0.003% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 66 14.10 +/- 0.67 0.001% * 0.0598% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 66 15.74 +/- 0.59 0.001% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% HG LEU 73 - HB2 ASP- 76 12.58 +/- 0.39 0.003% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 61 - HB2 ASP- 76 12.44 +/- 0.59 0.003% * 0.0171% (0.17 1.00 0.02 0.02) = 0.000% T QG LYS+ 66 - HB2 ASP- 76 20.03 +/- 0.73 0.000% * 0.2049% (0.21 10.00 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 66 16.01 +/- 0.50 0.001% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - HB2 ASP- 76 13.10 +/- 0.50 0.002% * 0.0124% (0.13 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HB2 ASP- 76 13.86 +/- 0.66 0.001% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QE LYS+ 66 21.19 +/- 1.69 0.000% * 0.0855% (0.87 1.00 0.02 0.02) = 0.000% T HG LEU 67 - HB2 ASP- 76 21.81 +/- 1.37 0.000% * 0.0769% (0.08 10.00 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 66 23.04 +/- 1.11 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HB2 ASP- 76 17.84 +/- 0.62 0.000% * 0.0100% (0.10 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HB2 ASP- 76 21.45 +/- 1.03 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 40 - HB2 ASP- 76 20.61 +/- 1.42 0.000% * 0.0100% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QE LYS+ 66 23.52 +/- 1.21 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HB2 ASP- 76 26.08 +/- 0.90 0.000% * 0.0178% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.98 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 = 3.42, residual support = 113.7: * O T QD LYS+ 66 - QE LYS+ 66 2.09 +/- 0.03 99.770% * 98.3437% (1.00 10.00 3.42 113.74) = 100.000% kept HG2 LYS+ 65 - QE LYS+ 66 7.82 +/- 0.99 0.090% * 0.0714% (0.73 1.00 0.02 26.94) = 0.000% T HD2 LYS+ 121 - QE LYS+ 66 12.65 +/- 1.25 0.003% * 0.7875% (0.80 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB2 ASP- 76 7.91 +/- 0.74 0.041% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 ASP- 76 8.11 +/- 0.54 0.032% * 0.0132% (0.13 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 ASP- 76 7.76 +/- 0.92 0.055% * 0.0077% (0.08 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QE LYS+ 66 11.05 +/- 0.92 0.005% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 104 - QE LYS+ 66 15.76 +/- 1.15 0.001% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 66 15.17 +/- 0.88 0.001% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 66 16.10 +/- 0.71 0.001% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QE LYS+ 66 15.49 +/- 0.70 0.001% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% T QD LYS+ 66 - HB2 ASP- 76 21.34 +/- 1.03 0.000% * 0.2045% (0.21 10.00 0.02 0.02) = 0.000% QG2 THR 26 - QE LYS+ 66 17.82 +/- 0.40 0.000% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HB2 ASP- 76 26.10 +/- 0.91 0.000% * 0.1637% (0.17 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 ASP- 76 18.37 +/- 1.23 0.000% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 ASP- 76 20.33 +/- 0.48 0.000% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HG LEU 104 - HB2 ASP- 76 23.40 +/- 0.72 0.000% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HB2 ASP- 76 24.52 +/- 0.58 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 = 35.6: * O T HB2 PRO 68 - HA PRO 68 2.60 +/- 0.20 99.995% * 98.6006% (0.84 10.00 2.00 35.65) = 100.000% kept HG3 GLU- 100 - HA PRO 68 15.05 +/- 0.82 0.003% * 0.1059% (0.90 1.00 0.02 0.02) = 0.000% QB GLN 32 - HA PRO 68 16.76 +/- 1.19 0.002% * 0.1157% (0.98 1.00 0.02 0.02) = 0.000% T HB VAL 24 - HA PRO 68 25.14 +/- 1.80 0.000% * 1.1778% (1.00 10.00 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 = 35.6: * O T HA PRO 68 - HB2 PRO 68 2.60 +/- 0.20 100.000% * 99.1920% (0.84 10.00 2.00 35.65) = 100.000% kept T HA PRO 68 - HB VAL 24 25.14 +/- 1.80 0.000% * 0.8080% (0.68 10.00 0.02 0.02) = 0.000% Distance limit 3.31 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 2.48 +/- 0.11 99.878% * 99.7955% (1.00 10.00 3.31 59.77) = 100.000% kept QE LYS+ 33 - HA ASN 69 9.78 +/- 2.10 0.109% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 66 - HA ASN 69 11.53 +/- 1.20 0.013% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASP- 76 - HA ASN 69 23.26 +/- 0.56 0.000% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA ASN 69 27.60 +/- 0.42 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.93 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 2.61 +/- 0.24 99.950% * 99.7714% (1.00 10.00 3.00 59.77) = 100.000% kept HB2 PHE 72 - HA ASN 69 9.61 +/- 0.71 0.047% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% QE LYS+ 74 - HA ASN 69 15.33 +/- 0.87 0.003% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% QB CYS 50 - HA ASN 69 23.33 +/- 1.02 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 2.48 +/- 0.11 99.998% * 99.8126% (1.00 10.00 3.31 59.77) = 100.000% kept HA VAL 43 - HB2 ASN 69 15.41 +/- 0.56 0.002% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HA HIS 22 - HB2 ASN 69 23.48 +/- 0.45 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 59.77) = 100.000% kept HB2 PHE 72 - HB2 ASN 69 11.41 +/- 0.71 0.001% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% QE LYS+ 74 - HB2 ASN 69 16.78 +/- 0.81 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% QB CYS 50 - HB2 ASN 69 24.61 +/- 0.99 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 2.61 +/- 0.24 99.997% * 99.8126% (1.00 10.00 3.00 59.77) = 100.000% kept HA VAL 43 - HB3 ASN 69 15.37 +/- 0.66 0.003% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HA HIS 22 - HB3 ASN 69 23.54 +/- 0.55 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 99.992% * 99.7955% (1.00 10.00 3.97 59.77) = 100.000% kept QE LYS+ 33 - HB3 ASN 69 11.37 +/- 2.30 0.006% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 66 - HB3 ASN 69 11.35 +/- 1.55 0.002% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASP- 76 - HB3 ASN 69 25.09 +/- 0.50 0.000% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HB3 ASN 69 29.30 +/- 0.56 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 = 81.7: * O T HB VAL 70 - HA VAL 70 2.98 +/- 0.15 98.132% * 97.2460% (1.00 10.00 4.31 81.66) = 99.999% kept T QG GLN 17 - HA VAL 70 11.08 +/- 1.09 0.049% * 0.9639% (0.99 10.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA SER 48 6.72 +/- 0.86 1.439% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB2 SER 82 9.84 +/- 0.83 0.092% * 0.0446% (0.46 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA VAL 70 9.58 +/- 0.76 0.106% * 0.0300% (0.31 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA VAL 70 9.34 +/- 0.45 0.109% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA VAL 70 11.78 +/- 0.51 0.027% * 0.0743% (0.76 1.00 0.02 0.02) = 0.000% T QG GLN 17 - HA SER 48 18.29 +/- 0.85 0.002% * 0.2196% (0.23 10.00 0.02 0.02) = 0.000% T QG GLN 17 - HB2 SER 82 21.37 +/- 1.03 0.001% * 0.4671% (0.48 10.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 SER 82 11.77 +/- 0.82 0.030% * 0.0118% (0.12 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HB2 SER 82 14.83 +/- 1.01 0.007% * 0.0360% (0.37 1.00 0.02 0.02) = 0.000% T HB VAL 70 - HB2 SER 82 24.03 +/- 0.92 0.000% * 0.4712% (0.48 10.00 0.02 0.02) = 0.000% T HB VAL 70 - HA SER 48 23.83 +/- 0.58 0.000% * 0.2215% (0.23 10.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA VAL 70 20.75 +/- 0.55 0.001% * 0.0920% (0.95 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA SER 48 18.35 +/- 0.38 0.002% * 0.0169% (0.17 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA SER 48 20.28 +/- 0.80 0.001% * 0.0210% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA VAL 70 21.37 +/- 0.72 0.001% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 SER 82 24.58 +/- 1.11 0.000% * 0.0145% (0.15 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB2 SER 82 26.20 +/- 0.99 0.000% * 0.0093% (0.10 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA SER 48 31.55 +/- 0.68 0.000% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA SER 48 32.70 +/- 0.40 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 = 4.93, residual support = 81.7: * O T QG1 VAL 70 - HA VAL 70 2.39 +/- 0.21 95.499% * 96.9959% (1.00 10.00 4.93 81.66) = 99.995% kept QD1 LEU 71 - HA VAL 70 5.66 +/- 0.99 4.228% * 0.0895% (0.92 1.00 0.02 32.88) = 0.004% T QG1 VAL 18 - HA VAL 70 9.41 +/- 1.09 0.041% * 0.9508% (0.98 10.00 0.02 0.02) = 0.000% QD1 LEU 123 - HA VAL 70 8.95 +/- 1.23 0.091% * 0.0895% (0.92 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HA VAL 70 7.76 +/- 0.79 0.114% * 0.0549% (0.57 1.00 0.02 0.02) = 0.000% T QG1 VAL 18 - HA SER 48 12.60 +/- 0.70 0.005% * 0.2166% (0.22 10.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA VAL 70 10.86 +/- 0.68 0.015% * 0.0588% (0.61 1.00 0.02 0.02) = 0.000% T QG1 VAL 18 - HB2 SER 82 15.72 +/- 0.69 0.002% * 0.4607% (0.47 10.00 0.02 0.02) = 0.000% T QG1 VAL 70 - HB2 SER 82 21.05 +/- 0.76 0.000% * 0.4700% (0.48 10.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 SER 82 15.02 +/- 1.47 0.002% * 0.0434% (0.45 1.00 0.02 0.02) = 0.000% T QG1 VAL 70 - HA SER 48 21.40 +/- 0.42 0.000% * 0.2210% (0.23 10.00 0.02 0.02) = 0.000% T QD1 LEU 123 - HA SER 48 21.84 +/- 1.10 0.000% * 0.2040% (0.21 10.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA SER 48 18.15 +/- 1.14 0.001% * 0.0204% (0.21 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 SER 82 24.72 +/- 1.27 0.000% * 0.0434% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HA SER 48 20.27 +/- 0.71 0.000% * 0.0125% (0.13 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 SER 82 23.40 +/- 0.87 0.000% * 0.0266% (0.27 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB2 SER 82 24.60 +/- 1.21 0.000% * 0.0285% (0.29 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA SER 48 27.41 +/- 0.59 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.81 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 = 81.7: * O T QG2 VAL 70 - HA VAL 70 2.42 +/- 0.12 99.999% * 99.2926% (0.80 10.00 4.00 81.66) = 100.000% kept T QG2 VAL 70 - HB2 SER 82 18.54 +/- 0.74 0.001% * 0.4812% (0.39 10.00 0.02 0.02) = 0.000% T QG2 VAL 70 - HA SER 48 19.22 +/- 0.30 0.000% * 0.2262% (0.18 10.00 0.02 0.02) = 0.000% Distance limit 3.05 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 = 0.998, support = 4.3, residual support = 81.5: * O T HA VAL 70 - HB VAL 70 2.98 +/- 0.15 85.756% * 95.5645% (1.00 10.00 4.31 81.66) = 99.755% kept HA VAL 18 - QG GLN 17 4.70 +/- 0.54 7.032% * 2.8510% (0.13 1.00 4.68 51.20) = 0.244% HA1 GLY 16 - QG GLN 17 4.68 +/- 0.27 6.420% * 0.0035% (0.04 1.00 0.02 18.43) = 0.000% HA VAL 18 - HB VAL 70 8.33 +/- 0.68 0.213% * 0.0656% (0.69 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HB VAL 70 8.66 +/- 1.90 0.428% * 0.0189% (0.20 1.00 0.02 0.02) = 0.000% T HA VAL 70 - QG GLN 17 11.08 +/- 1.09 0.043% * 0.1775% (0.19 10.00 0.02 0.02) = 0.000% HB2 SER 37 - HB VAL 70 10.69 +/- 0.58 0.042% * 0.0465% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB VAL 70 13.14 +/- 0.80 0.013% * 0.0956% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB VAL 70 13.39 +/- 0.56 0.011% * 0.0829% (0.87 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG GLN 17 13.76 +/- 1.67 0.013% * 0.0154% (0.16 1.00 0.02 0.02) = 0.000% T HB2 SER 82 - HB VAL 70 24.03 +/- 0.92 0.000% * 0.5796% (0.61 10.00 0.02 0.02) = 0.000% HA GLU- 29 - HB VAL 70 17.31 +/- 0.61 0.002% * 0.0694% (0.73 1.00 0.02 0.02) = 0.000% HB2 SER 37 - QG GLN 17 13.63 +/- 1.67 0.014% * 0.0086% (0.09 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QG GLN 17 15.16 +/- 1.65 0.007% * 0.0129% (0.13 1.00 0.02 0.02) = 0.000% T HA SER 48 - HB VAL 70 23.83 +/- 0.58 0.000% * 0.2383% (0.25 10.00 0.02 0.02) = 0.000% T HA SER 48 - QG GLN 17 18.29 +/- 0.85 0.002% * 0.0443% (0.05 10.00 0.02 0.02) = 0.000% T HB2 SER 82 - QG GLN 17 21.37 +/- 1.03 0.001% * 0.1077% (0.11 10.00 0.02 0.02) = 0.000% HA GLN 116 - QG GLN 17 17.42 +/- 0.88 0.002% * 0.0178% (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 = 5.38, residual support = 81.7: * O T QG1 VAL 70 - HB VAL 70 2.13 +/- 0.01 98.372% * 99.3444% (1.00 10.00 5.38 81.66) = 99.999% kept HB3 LEU 63 - HB VAL 70 5.12 +/- 0.85 0.802% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB VAL 70 6.75 +/- 0.71 0.142% * 0.0917% (0.92 1.00 0.02 32.88) = 0.000% QD1 LEU 123 - HB VAL 70 7.06 +/- 1.20 0.131% * 0.0917% (0.92 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QG GLN 17 5.42 +/- 0.50 0.429% * 0.0181% (0.18 1.00 0.02 51.20) = 0.000% QG1 VAL 18 - HB VAL 70 8.28 +/- 1.06 0.039% * 0.0974% (0.98 1.00 0.02 0.02) = 0.000% T QG1 VAL 70 - QG GLN 17 10.02 +/- 0.77 0.010% * 0.1845% (0.19 10.00 0.02 0.02) = 0.000% QD1 LEU 71 - QG GLN 17 7.93 +/- 1.34 0.058% * 0.0170% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB VAL 70 11.00 +/- 0.81 0.006% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QG GLN 17 10.45 +/- 0.57 0.008% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG GLN 17 12.68 +/- 1.15 0.003% * 0.0170% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - QG GLN 17 19.45 +/- 0.93 0.000% * 0.0112% (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 784 (0.19, 2.20, 34.17 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 4.31, residual support = 81.7: * O T QG2 VAL 70 - HB VAL 70 2.13 +/- 0.02 99.983% * 99.8146% (0.80 10.00 4.31 81.66) = 100.000% kept T QG2 VAL 70 - QG GLN 17 9.32 +/- 0.84 0.017% * 0.1854% (0.15 10.00 0.02 0.02) = 0.000% Distance limit 2.89 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 = 4.93, residual support = 81.7: * O T HA VAL 70 - QG1 VAL 70 2.39 +/- 0.21 99.736% * 98.1637% (1.00 10.00 4.93 81.66) = 99.999% kept T HA VAL 18 - QG1 VAL 70 8.80 +/- 0.57 0.069% * 0.6743% (0.69 10.00 0.02 0.02) = 0.000% HB2 SER 37 - QG1 VAL 70 8.59 +/- 0.49 0.058% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - QG1 VAL 70 8.43 +/- 1.53 0.107% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HA GLN 116 - QG1 VAL 70 11.05 +/- 0.80 0.018% * 0.0982% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG1 VAL 70 11.48 +/- 0.49 0.010% * 0.0852% (0.87 1.00 0.02 0.02) = 0.000% T HB2 SER 82 - QG1 VAL 70 21.05 +/- 0.76 0.000% * 0.5954% (0.61 10.00 0.02 0.02) = 0.000% HA GLU- 29 - QG1 VAL 70 15.25 +/- 0.47 0.002% * 0.0713% (0.73 1.00 0.02 0.02) = 0.000% T HA SER 48 - QG1 VAL 70 21.40 +/- 0.42 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 = 5.38, residual support = 81.7: * O T HB VAL 70 - QG1 VAL 70 2.13 +/- 0.01 99.942% * 98.7774% (1.00 10.00 5.38 81.66) = 100.000% kept T QG GLN 17 - QG1 VAL 70 10.02 +/- 0.77 0.010% * 0.9790% (0.99 10.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QG1 VAL 70 8.95 +/- 0.86 0.022% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB2 MET 96 - QG1 VAL 70 10.23 +/- 0.40 0.008% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - QG1 VAL 70 9.12 +/- 0.44 0.017% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - QG1 VAL 70 19.34 +/- 0.41 0.000% * 0.0934% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QG1 VAL 70 18.67 +/- 0.75 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 = 4.93, residual support = 81.7: * O T QG2 VAL 70 - QG1 VAL 70 2.07 +/- 0.04 100.000% *100.0000% (0.80 10.00 4.93 81.66) = 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 = 81.7: * O T HA VAL 70 - QG2 VAL 70 2.42 +/- 0.12 99.606% * 98.7631% (0.80 10.00 4.00 81.66) = 100.000% kept HA VAL 18 - QG2 VAL 70 7.18 +/- 0.63 0.204% * 0.0678% (0.55 1.00 0.02 0.02) = 0.000% HB2 SER 37 - QG2 VAL 70 8.77 +/- 0.41 0.048% * 0.0481% (0.39 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - QG2 VAL 70 8.71 +/- 1.47 0.106% * 0.0195% (0.16 1.00 0.02 0.02) = 0.000% HA GLN 116 - QG2 VAL 70 10.83 +/- 0.75 0.014% * 0.0988% (0.80 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG2 VAL 70 10.46 +/- 0.52 0.016% * 0.0857% (0.69 1.00 0.02 0.02) = 0.000% T HB2 SER 82 - QG2 VAL 70 18.54 +/- 0.74 0.001% * 0.5990% (0.49 10.00 0.02 0.02) = 0.000% HA GLU- 29 - QG2 VAL 70 13.39 +/- 0.51 0.004% * 0.0717% (0.58 1.00 0.02 0.02) = 0.000% T HA SER 48 - QG2 VAL 70 19.22 +/- 0.30 0.000% * 0.2463% (0.20 10.00 0.02 0.02) = 0.000% Distance limit 3.05 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 = 81.7: * O T HB VAL 70 - QG2 VAL 70 2.13 +/- 0.02 99.911% * 98.7774% (0.80 10.00 4.31 81.66) = 100.000% kept T QG GLN 17 - QG2 VAL 70 9.32 +/- 0.84 0.017% * 0.9790% (0.79 10.00 0.02 0.02) = 0.000% HB2 MET 96 - QG2 VAL 70 7.96 +/- 0.38 0.038% * 0.0755% (0.61 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QG2 VAL 70 9.00 +/- 0.78 0.021% * 0.0305% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - QG2 VAL 70 9.57 +/- 0.24 0.012% * 0.0195% (0.16 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - QG2 VAL 70 17.11 +/- 0.39 0.000% * 0.0934% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QG2 VAL 70 16.27 +/- 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 = 4.93, residual support = 81.7: * O T QG1 VAL 70 - QG2 VAL 70 2.07 +/- 0.04 97.165% * 99.6017% (0.80 10.00 4.93 81.66) = 99.998% kept HB3 LEU 63 - QG2 VAL 70 4.32 +/- 0.67 1.680% * 0.0564% (0.45 1.00 0.02 0.02) = 0.001% QD1 LEU 71 - QG2 VAL 70 4.84 +/- 0.49 0.822% * 0.0919% (0.74 1.00 0.02 32.88) = 0.001% QD1 LEU 123 - QG2 VAL 70 6.37 +/- 0.98 0.178% * 0.0919% (0.74 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QG2 VAL 70 6.79 +/- 1.05 0.118% * 0.0976% (0.78 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - QG2 VAL 70 7.73 +/- 0.48 0.038% * 0.0604% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.65 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 = 137.1: * O T HB2 LEU 71 - HA LEU 71 2.98 +/- 0.03 99.417% * 99.5520% (1.00 10.00 5.31 137.12) = 100.000% kept HB VAL 41 - HA LEU 71 8.09 +/- 0.71 0.333% * 0.0340% (0.34 1.00 0.02 3.93) = 0.000% HB3 GLN 17 - HA LEU 71 10.04 +/- 1.05 0.091% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA LEU 71 9.80 +/- 0.82 0.093% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HA LEU 71 10.72 +/- 0.27 0.047% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA LEU 71 13.90 +/- 1.13 0.011% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 71 14.40 +/- 0.52 0.008% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LEU 71 19.75 +/- 0.76 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 = 137.1: * O T HB3 LEU 71 - HA LEU 71 2.63 +/- 0.08 99.993% * 99.6783% (1.00 10.00 4.31 137.12) = 100.000% kept QG2 THR 94 - HA LEU 71 13.40 +/- 0.22 0.006% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HA LEU 71 21.40 +/- 0.92 0.000% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HA LEU 71 19.37 +/- 0.74 0.001% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HA LEU 71 21.97 +/- 0.79 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HA LEU 71 23.14 +/- 0.35 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.50 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 = 1.0, support = 3.97, residual support = 137.1: * T QD1 LEU 71 - HA LEU 71 3.04 +/- 0.39 94.858% * 99.6081% (1.00 10.00 3.97 137.12) = 99.995% kept QG1 VAL 70 - HA LEU 71 5.58 +/- 0.24 3.189% * 0.0919% (0.92 1.00 0.02 32.88) = 0.003% QG1 VAL 18 - HA LEU 71 6.71 +/- 1.02 1.469% * 0.0832% (0.84 1.00 0.02 0.02) = 0.001% HB3 LEU 63 - HA LEU 71 8.13 +/- 1.07 0.404% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HA LEU 71 11.14 +/- 1.20 0.065% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA LEU 71 13.78 +/- 0.47 0.015% * 0.0832% (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 = 137.1: * T QD2 LEU 71 - HA LEU 71 1.98 +/- 0.11 98.865% * 99.6055% (1.00 10.00 5.00 137.12) = 99.999% kept QD1 LEU 67 - HA LEU 71 6.18 +/- 1.83 1.088% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HA LEU 71 7.41 +/- 0.47 0.039% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA LEU 71 11.07 +/- 0.74 0.004% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA LEU 71 12.56 +/- 0.86 0.002% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HA LEU 71 13.38 +/- 0.63 0.001% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HA LEU 71 13.39 +/- 0.27 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 5.07 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 = 137.1: * O T HA LEU 71 - HB2 LEU 71 2.98 +/- 0.03 99.293% * 99.9402% (1.00 10.00 5.31 137.12) = 100.000% kept HA VAL 43 - HB2 LEU 71 6.90 +/- 0.28 0.675% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 20 - HB2 LEU 71 11.42 +/- 0.38 0.032% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.94 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 = 137.1: * O T HB3 LEU 71 - HB2 LEU 71 1.75 +/- 0.00 99.999% * 99.6783% (1.00 10.00 4.97 137.12) = 100.000% kept QG2 THR 94 - HB2 LEU 71 12.13 +/- 0.30 0.001% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LEU 71 17.45 +/- 0.77 0.000% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB2 LEU 71 22.02 +/- 0.78 0.000% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HB2 LEU 71 22.30 +/- 0.71 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB2 LEU 71 22.56 +/- 0.43 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 = 4.9, residual support = 137.1: * O T QD1 LEU 71 - HB2 LEU 71 2.24 +/- 0.11 99.626% * 99.6081% (1.00 10.00 4.90 137.12) = 100.000% kept QG1 VAL 70 - HB2 LEU 71 6.15 +/- 0.19 0.247% * 0.0919% (0.92 1.00 0.02 32.88) = 0.000% QG1 VAL 18 - HB2 LEU 71 7.76 +/- 1.17 0.091% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 LEU 71 9.15 +/- 0.85 0.026% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 LEU 71 11.91 +/- 1.09 0.006% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB2 LEU 71 12.29 +/- 0.49 0.004% * 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 = 137.1: * O T QD2 LEU 71 - HB2 LEU 71 3.20 +/- 0.01 96.106% * 99.6055% (1.00 10.00 5.44 137.12) = 99.998% kept QD2 LEU 40 - HB2 LEU 71 6.12 +/- 0.66 2.655% * 0.0409% (0.41 1.00 0.02 0.02) = 0.001% QD1 LEU 67 - HB2 LEU 71 7.53 +/- 1.22 1.075% * 0.0447% (0.45 1.00 0.02 0.02) = 0.001% QD1 ILE 103 - HB2 LEU 71 11.26 +/- 0.62 0.055% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 LEU 71 11.80 +/- 0.62 0.041% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 LEU 71 11.52 +/- 0.36 0.045% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 LEU 71 13.03 +/- 0.77 0.023% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.39 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 = 137.1: * O T HA LEU 71 - HB3 LEU 71 2.63 +/- 0.08 99.879% * 99.9402% (1.00 10.00 4.31 137.12) = 100.000% kept HA VAL 43 - HB3 LEU 71 8.32 +/- 0.63 0.110% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 20 - HB3 LEU 71 12.18 +/- 0.77 0.011% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.91 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 = 137.1: * O T HB2 LEU 71 - HB3 LEU 71 1.75 +/- 0.00 99.916% * 99.3538% (1.00 10.00 4.97 137.12) = 100.000% kept HB VAL 41 - HB3 LEU 71 6.33 +/- 0.82 0.079% * 0.0339% (0.34 1.00 0.02 3.93) = 0.000% T HG12 ILE 103 - HB3 LEU 71 12.83 +/- 0.57 0.001% * 0.2212% (0.22 10.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB3 LEU 71 12.16 +/- 1.44 0.001% * 0.0959% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB3 LEU 71 11.39 +/- 0.70 0.001% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB3 LEU 71 12.81 +/- 0.24 0.001% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HB3 LEU 71 12.42 +/- 1.20 0.001% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HB3 LEU 71 20.63 +/- 0.90 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 = 3.65, residual support = 137.1: * O T QD1 LEU 71 - HB3 LEU 71 3.02 +/- 0.33 97.286% * 99.6081% (1.00 10.00 3.65 137.12) = 99.998% kept QG1 VAL 70 - HB3 LEU 71 5.91 +/- 0.46 2.220% * 0.0919% (0.92 1.00 0.02 32.88) = 0.002% QG1 VAL 18 - HB3 LEU 71 8.30 +/- 1.01 0.317% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB3 LEU 71 9.66 +/- 0.90 0.122% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB3 LEU 71 12.00 +/- 1.16 0.034% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB3 LEU 71 12.81 +/- 0.69 0.020% * 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 = 137.1: * O T QD2 LEU 71 - HB3 LEU 71 2.42 +/- 0.10 99.308% * 99.6055% (1.00 10.00 4.44 137.12) = 100.000% kept QD2 LEU 40 - HB3 LEU 71 6.45 +/- 0.60 0.371% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HB3 LEU 71 7.44 +/- 1.40 0.298% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HB3 LEU 71 12.21 +/- 0.66 0.007% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB3 LEU 71 12.14 +/- 0.66 0.007% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HB3 LEU 71 12.37 +/- 0.39 0.006% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB3 LEU 71 13.99 +/- 0.83 0.003% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.26 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 = 3.97, residual support = 137.1: * T HA LEU 71 - QD1 LEU 71 3.04 +/- 0.39 97.256% * 99.9402% (1.00 10.00 3.97 137.12) = 99.999% kept HA VAL 43 - QD1 LEU 71 6.00 +/- 1.00 2.478% * 0.0223% (0.22 1.00 0.02 0.02) = 0.001% HA ALA 20 - QD1 LEU 71 8.41 +/- 1.38 0.266% * 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 = 4.9, residual support = 137.1: * O T HB2 LEU 71 - QD1 LEU 71 2.24 +/- 0.11 98.764% * 99.5520% (1.00 10.00 4.90 137.12) = 100.000% kept HB VAL 41 - QD1 LEU 71 5.71 +/- 0.92 1.184% * 0.0340% (0.34 1.00 0.02 3.93) = 0.000% HB3 GLN 17 - QD1 LEU 71 9.79 +/- 0.99 0.017% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QD1 LEU 71 10.95 +/- 0.68 0.008% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QD1 LEU 71 11.26 +/- 1.15 0.008% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD1 LEU 71 10.41 +/- 0.84 0.012% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD1 LEU 71 11.17 +/- 0.69 0.007% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QD1 LEU 71 16.63 +/- 0.95 0.001% * 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 = 3.65, residual support = 137.1: * O T HB3 LEU 71 - QD1 LEU 71 3.02 +/- 0.33 99.924% * 99.6783% (1.00 10.00 3.65 137.12) = 100.000% kept QG2 THR 94 - QD1 LEU 71 10.78 +/- 0.68 0.061% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD1 LEU 71 14.78 +/- 1.24 0.009% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD1 LEU 71 19.25 +/- 1.01 0.002% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - QD1 LEU 71 19.61 +/- 0.80 0.002% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QD1 LEU 71 19.83 +/- 0.75 0.002% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.12 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 = 4.09, residual support = 137.1: * O T QD2 LEU 71 - QD1 LEU 71 2.04 +/- 0.06 99.460% * 99.6055% (1.00 10.00 4.09 137.12) = 100.000% kept QD1 LEU 67 - QD1 LEU 71 6.99 +/- 1.75 0.380% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - QD1 LEU 71 6.72 +/- 0.81 0.138% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - QD1 LEU 71 10.41 +/- 0.63 0.006% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - QD1 LEU 71 10.33 +/- 1.54 0.008% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - QD1 LEU 71 10.91 +/- 0.79 0.005% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QD1 LEU 71 10.89 +/- 0.46 0.004% * 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 813 (4.65, 0.96, 23.45 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 137.1: * T HA LEU 71 - QD2 LEU 71 1.98 +/- 0.11 99.961% * 99.9402% (1.00 10.00 5.00 137.12) = 100.000% kept HA VAL 43 - QD2 LEU 71 7.89 +/- 0.42 0.028% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 20 - QD2 LEU 71 9.23 +/- 0.43 0.011% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.07 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 = 137.1: * O T HB2 LEU 71 - QD2 LEU 71 3.20 +/- 0.01 98.350% * 99.3538% (1.00 10.00 5.44 137.12) = 99.999% kept HB VAL 41 - QD2 LEU 71 7.36 +/- 0.79 1.013% * 0.0339% (0.34 1.00 0.02 3.93) = 0.000% HB3 GLN 17 - QD2 LEU 71 8.75 +/- 1.05 0.330% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QD2 LEU 71 10.26 +/- 0.35 0.093% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD2 LEU 71 9.73 +/- 0.81 0.147% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% T HG12 ILE 103 - QD2 LEU 71 12.86 +/- 0.52 0.024% * 0.2212% (0.22 10.00 0.02 0.02) = 0.000% QB LYS+ 102 - QD2 LEU 71 12.16 +/- 1.14 0.038% * 0.0959% (0.97 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QD2 LEU 71 18.02 +/- 0.62 0.003% * 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 = 137.1: * O T HB3 LEU 71 - QD2 LEU 71 2.42 +/- 0.10 99.992% * 99.2790% (1.00 10.00 4.44 137.12) = 100.000% kept QG2 THR 94 - QD2 LEU 71 12.32 +/- 0.30 0.006% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD2 LEU 71 21.11 +/- 0.32 0.000% * 0.4451% (0.45 10.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD2 LEU 71 19.79 +/- 0.78 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD2 LEU 71 16.91 +/- 0.84 0.001% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - QD2 LEU 71 20.29 +/- 0.65 0.000% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.56 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 = 4.09, residual support = 137.1: * O T QD1 LEU 71 - QD2 LEU 71 2.04 +/- 0.06 99.625% * 99.6081% (1.00 10.00 4.09 137.12) = 100.000% kept QG1 VAL 70 - QD2 LEU 71 5.87 +/- 0.35 0.205% * 0.0919% (0.92 1.00 0.02 32.88) = 0.000% QG1 VAL 18 - QD2 LEU 71 6.35 +/- 0.79 0.142% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 71 8.76 +/- 0.91 0.020% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD2 LEU 71 10.84 +/- 1.07 0.006% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - QD2 LEU 71 12.88 +/- 0.42 0.002% * 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 = 4.07, residual support = 86.1: * O T HB2 PHE 72 - HA PHE 72 2.81 +/- 0.27 98.566% * 99.8683% (0.64 10.00 4.07 86.12) = 99.999% kept HA ALA 64 - HA PHE 72 5.83 +/- 0.28 1.408% * 0.0868% (0.55 1.00 0.02 42.81) = 0.001% HB3 ASN 69 - HA PHE 72 11.39 +/- 0.47 0.025% * 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 = 4.61, residual support = 86.1: * O T HB3 PHE 72 - HA PHE 72 2.81 +/- 0.26 98.191% * 99.4196% (0.66 10.00 4.61 86.12) = 99.998% kept HB2 ASP- 44 - HA PHE 72 5.80 +/- 0.44 1.647% * 0.1084% (0.72 1.00 0.02 0.02) = 0.002% QG GLU- 15 - HA PHE 72 9.72 +/- 1.39 0.095% * 0.1136% (0.76 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA PHE 72 12.28 +/- 1.53 0.028% * 0.1058% (0.71 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA PHE 72 11.55 +/- 1.02 0.023% * 0.0514% (0.34 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA PHE 72 13.11 +/- 0.61 0.012% * 0.0177% (0.12 1.00 0.02 0.02) = 0.000% QB MET 11 - HA PHE 72 18.65 +/- 2.12 0.002% * 0.0918% (0.61 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA PHE 72 18.34 +/- 1.20 0.002% * 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 = 4.07, residual support = 86.1: * O T HA PHE 72 - HB2 PHE 72 2.81 +/- 0.27 100.000% *100.0000% (0.64 10.00 4.07 86.12) = 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 = 4.23, residual support = 86.1: * O T HB3 PHE 72 - HB2 PHE 72 1.75 +/- 0.00 99.914% * 99.4196% (0.72 10.00 4.23 86.12) = 100.000% kept HB2 ASP- 44 - HB2 PHE 72 6.35 +/- 0.92 0.068% * 0.1084% (0.79 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB2 PHE 72 8.68 +/- 1.44 0.013% * 0.1136% (0.83 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB2 PHE 72 10.92 +/- 1.27 0.002% * 0.1058% (0.77 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 PHE 72 11.55 +/- 0.91 0.001% * 0.0514% (0.37 1.00 0.02 0.02) = 0.000% QB MET 11 - HB2 PHE 72 17.55 +/- 2.01 0.000% * 0.0918% (0.67 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 PHE 72 14.19 +/- 0.56 0.000% * 0.0177% (0.13 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 PHE 72 19.52 +/- 1.38 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 = 4.61, residual support = 86.1: * O T HA PHE 72 - HB3 PHE 72 2.81 +/- 0.26 100.000% *100.0000% (0.66 10.00 4.61 86.12) = 100.000% kept Distance limit 3.51 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 = 4.23, residual support = 86.1: * O T HB2 PHE 72 - HB3 PHE 72 1.75 +/- 0.00 99.300% * 99.8683% (0.72 10.00 4.23 86.12) = 99.999% kept HA ALA 64 - HB3 PHE 72 4.16 +/- 0.51 0.699% * 0.0868% (0.63 1.00 0.02 42.81) = 0.001% HB3 ASN 69 - HB3 PHE 72 11.35 +/- 0.91 0.002% * 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 = 166.4: * O T HB2 LEU 73 - HA LEU 73 2.87 +/- 0.11 99.959% * 99.4108% (1.00 10.00 5.00 166.36) = 100.000% kept QD LYS+ 106 - HA LEU 73 15.25 +/- 1.34 0.006% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - HA LEU 73 12.33 +/- 0.44 0.017% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HA LEU 73 15.56 +/- 0.64 0.004% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LEU 73 15.31 +/- 0.85 0.005% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LEU 73 17.41 +/- 0.53 0.002% * 0.0959% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA LEU 73 16.02 +/- 0.81 0.004% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA LEU 73 19.12 +/- 0.70 0.001% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA LEU 73 18.50 +/- 0.76 0.002% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LEU 73 22.53 +/- 0.47 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 = 166.4: * O T HB3 LEU 73 - HA LEU 73 2.26 +/- 0.07 98.464% * 99.1728% (1.00 10.00 5.00 166.36) = 100.000% kept HB3 LYS+ 74 - HA LEU 73 4.72 +/- 0.32 1.353% * 0.0174% (0.18 1.00 0.02 41.69) = 0.000% HB VAL 42 - HA LEU 73 7.05 +/- 0.68 0.143% * 0.0983% (0.99 1.00 0.02 3.09) = 0.000% HG3 LYS+ 33 - HA LEU 73 10.66 +/- 0.75 0.010% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA LEU 73 11.92 +/- 0.97 0.005% * 0.0983% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LEU 73 14.73 +/- 2.31 0.005% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LEU 73 11.67 +/- 0.63 0.006% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LEU 73 11.47 +/- 0.84 0.007% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LEU 73 12.81 +/- 0.26 0.003% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LEU 73 13.39 +/- 0.86 0.002% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA LEU 73 16.19 +/- 1.10 0.001% * 0.0915% (0.92 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA LEU 73 19.94 +/- 1.20 0.000% * 0.0990% (1.00 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LEU 73 20.71 +/- 0.58 0.000% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LEU 73 17.50 +/- 1.28 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA LEU 73 19.68 +/- 0.97 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.10 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 = 166.3: * T QD1 LEU 73 - HA LEU 73 3.96 +/- 0.18 96.993% * 98.2281% (1.00 10.00 5.00 166.36) = 99.988% kept T QD1 LEU 63 - HA LEU 73 8.58 +/- 0.67 1.061% * 0.9823% (1.00 10.00 0.02 0.02) = 0.011% QD2 LEU 80 - HA LEU 73 8.82 +/- 0.84 0.941% * 0.0787% (0.80 1.00 0.02 0.02) = 0.001% T QD1 LEU 104 - HA LEU 73 14.15 +/- 0.66 0.050% * 0.5561% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - HA LEU 73 10.01 +/- 0.63 0.406% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 73 9.73 +/- 0.44 0.456% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HA LEU 73 12.76 +/- 0.62 0.092% * 0.0820% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.18 A, kept. Peak 831 (0.78, 5.57, 52.40 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 166.4: * T QD2 LEU 73 - HA LEU 73 2.67 +/- 0.65 98.852% * 99.4036% (1.00 10.00 6.21 166.36) = 100.000% kept QG1 VAL 43 - HA LEU 73 6.48 +/- 0.70 0.898% * 0.0276% (0.28 1.00 0.02 8.24) = 0.000% HG LEU 31 - HA LEU 73 8.89 +/- 0.64 0.162% * 0.0959% (0.97 1.00 0.02 3.29) = 0.000% QG1 VAL 41 - HA LEU 73 9.74 +/- 0.55 0.074% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HA LEU 73 12.93 +/- 0.40 0.013% * 0.0891% (0.90 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HA LEU 73 19.82 +/- 0.91 0.001% * 0.3391% (0.34 10.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.22 A, kept. Peak 832 (5.57, 1.70, 46.21 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 5.0, residual support = 166.4: * O T HA LEU 73 - HB2 LEU 73 2.87 +/- 0.11 100.000% *100.0000% (1.00 10.00 5.00 166.36) = 100.000% kept Distance limit 4.04 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 = 166.4: * O T HB3 LEU 73 - HB2 LEU 73 1.75 +/- 0.00 99.857% * 95.5463% (1.00 10.00 5.00 166.36) = 100.000% kept HB VAL 42 - HB2 LEU 73 7.09 +/- 0.94 0.036% * 0.0947% (0.99 1.00 0.02 3.09) = 0.000% T HG3 LYS+ 33 - HB2 LEU 73 10.38 +/- 0.91 0.003% * 0.9221% (0.97 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HB2 LEU 73 5.70 +/- 0.42 0.093% * 0.0167% (0.18 1.00 0.02 41.69) = 0.000% T HG3 LYS+ 106 - HB2 LEU 73 14.77 +/- 1.50 0.000% * 0.8820% (0.92 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HB2 LEU 73 14.47 +/- 0.88 0.000% * 0.9470% (0.99 10.00 0.02 0.02) = 0.000% T HB3 PRO 93 - HB2 LEU 73 13.16 +/- 0.75 0.001% * 0.3586% (0.38 10.00 0.02 0.02) = 0.000% QB LEU 98 - HB2 LEU 73 10.20 +/- 0.96 0.003% * 0.0359% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB2 LEU 73 9.78 +/- 1.07 0.004% * 0.0238% (0.25 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB2 LEU 73 18.31 +/- 1.45 0.000% * 0.9533% (1.00 10.00 0.02 0.02) = 0.000% QB ALA 12 - HB2 LEU 73 16.11 +/- 2.75 0.001% * 0.0618% (0.65 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB2 LEU 73 11.11 +/- 0.27 0.002% * 0.0326% (0.34 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB2 LEU 73 21.22 +/- 0.58 0.000% * 0.0937% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB2 LEU 73 18.36 +/- 1.30 0.000% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HB2 LEU 73 19.47 +/- 1.29 0.000% * 0.0147% (0.15 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 = 166.4: * O T QD1 LEU 73 - HB2 LEU 73 2.35 +/- 0.14 99.665% * 98.2281% (1.00 10.00 5.00 166.36) = 99.999% kept T QD1 LEU 63 - HB2 LEU 73 9.21 +/- 0.76 0.037% * 0.9823% (1.00 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 73 7.08 +/- 0.71 0.172% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB2 LEU 73 13.63 +/- 0.90 0.003% * 0.5561% (0.57 10.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 73 7.55 +/- 0.36 0.107% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 LEU 73 10.83 +/- 0.71 0.013% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 LEU 73 13.37 +/- 0.61 0.003% * 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 = 1.0, support = 6.21, residual support = 166.4: * O T QD2 LEU 73 - HB2 LEU 73 2.88 +/- 0.31 84.856% * 98.6124% (1.00 10.00 6.21 166.36) = 99.994% kept QG1 VAL 43 - HB2 LEU 73 4.64 +/- 0.98 14.217% * 0.0274% (0.28 1.00 0.02 8.24) = 0.005% HG LEU 31 - HB2 LEU 73 6.67 +/- 0.60 0.765% * 0.0952% (0.97 1.00 0.02 3.29) = 0.001% T QD1 ILE 56 - HB2 LEU 73 13.29 +/- 0.45 0.010% * 0.8844% (0.90 10.00 0.02 0.02) = 0.000% QG1 VAL 41 - HB2 LEU 73 8.65 +/- 0.77 0.151% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HB2 LEU 73 19.63 +/- 1.26 0.001% * 0.3364% (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 = 166.4: * O T HA LEU 73 - HB3 LEU 73 2.26 +/- 0.07 100.000% *100.0000% (1.00 10.00 5.00 166.36) = 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 = 166.4: * O T HB2 LEU 73 - HB3 LEU 73 1.75 +/- 0.00 99.998% * 98.2609% (1.00 10.00 5.00 166.36) = 100.000% kept T QD LYS+ 102 - HB3 LEU 73 17.76 +/- 0.85 0.000% * 0.4040% (0.41 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - HB3 LEU 73 15.12 +/- 1.58 0.000% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HB3 LEU 73 15.53 +/- 0.61 0.000% * 0.0907% (0.92 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB3 LEU 73 23.56 +/- 0.49 0.000% * 0.8812% (0.90 10.00 0.02 0.02) = 0.000% QG1 ILE 56 - HB3 LEU 73 13.49 +/- 0.53 0.000% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LEU 73 16.27 +/- 0.77 0.000% * 0.0596% (0.61 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HB3 LEU 73 17.87 +/- 0.70 0.000% * 0.0948% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB3 LEU 73 15.80 +/- 0.74 0.000% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HB3 LEU 73 20.44 +/- 0.66 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 = 4.98, residual support = 166.4: * O T QD1 LEU 73 - HB3 LEU 73 2.36 +/- 0.14 99.789% * 97.5376% (1.00 10.00 4.98 166.36) = 99.999% kept T QD2 LEU 80 - HB3 LEU 73 7.53 +/- 0.92 0.121% * 0.7810% (0.80 10.00 0.02 0.02) = 0.001% T QD1 LEU 63 - HB3 LEU 73 9.79 +/- 0.64 0.021% * 0.9754% (1.00 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB3 LEU 73 14.20 +/- 0.60 0.002% * 0.5522% (0.57 10.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LEU 73 8.32 +/- 0.64 0.056% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 LEU 73 11.22 +/- 0.63 0.009% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 73 14.06 +/- 0.56 0.002% * 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 = 6.21, residual support = 166.3: * O T QD2 LEU 73 - HB3 LEU 73 2.86 +/- 0.34 96.250% * 99.1570% (1.00 10.00 6.21 166.36) = 99.991% kept T QG1 VAL 43 - HB3 LEU 73 5.70 +/- 0.87 2.857% * 0.2757% (0.28 10.00 0.02 8.24) = 0.008% HG LEU 31 - HB3 LEU 73 7.06 +/- 0.69 0.758% * 0.0957% (0.97 1.00 0.02 3.29) = 0.001% QG1 VAL 41 - HB3 LEU 73 9.01 +/- 0.56 0.127% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB3 LEU 73 14.12 +/- 0.44 0.007% * 0.0889% (0.90 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HB3 LEU 73 20.54 +/- 0.96 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 = 166.3: * T HA LEU 73 - QD1 LEU 73 3.96 +/- 0.18 98.867% * 98.7705% (1.00 10.00 5.00 166.36) = 99.989% kept T HA LEU 73 - QD1 LEU 63 8.58 +/- 0.67 1.082% * 0.9877% (1.00 10.00 0.02 0.02) = 0.011% T HA LEU 73 - QD1 LEU 104 14.15 +/- 0.66 0.051% * 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 = 0.883, support = 4.57, residual support = 146.6: * O T HB2 LEU 73 - QD1 LEU 73 2.35 +/- 0.14 15.981% * 91.4321% (1.00 10.00 5.00 166.36) = 86.597% kept T HB3 LYS+ 99 - QD1 LEU 104 2.23 +/- 0.34 28.616% * 4.4509% (0.05 10.00 1.79 19.14) = 7.548% kept QD LYS+ 99 - QD1 LEU 104 1.93 +/- 0.25 55.244% * 1.7881% (0.23 1.00 1.73 19.14) = 5.854% kept T HB2 LEU 73 - QD1 LEU 63 9.21 +/- 0.76 0.005% * 0.9143% (1.00 10.00 0.02 0.02) = 0.000% QG1 ILE 56 - QD1 LEU 63 5.86 +/- 0.33 0.067% * 0.0282% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD1 LEU 63 8.32 +/- 0.43 0.008% * 0.0591% (0.65 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 104 6.57 +/- 0.96 0.046% * 0.0092% (0.10 1.00 0.02 0.33) = 0.000% QD LYS+ 106 - QD1 LEU 63 9.18 +/- 0.43 0.005% * 0.0865% (0.95 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 LEU 63 9.94 +/- 0.54 0.003% * 0.0844% (0.92 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 104 8.34 +/- 0.51 0.010% * 0.0212% (0.23 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 73 11.72 +/- 1.35 0.001% * 0.0865% (0.95 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - QD1 LEU 104 13.63 +/- 0.90 0.001% * 0.2238% (0.24 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 63 10.71 +/- 0.54 0.002% * 0.0555% (0.61 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 LEU 73 11.77 +/- 0.48 0.001% * 0.0844% (0.92 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 63 12.06 +/- 0.63 0.001% * 0.0820% (0.90 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 63 12.53 +/- 0.67 0.001% * 0.0882% (0.97 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD1 LEU 104 9.57 +/- 0.53 0.004% * 0.0145% (0.16 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 LEU 63 10.46 +/- 0.78 0.002% * 0.0204% (0.22 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QD1 LEU 73 12.06 +/- 0.48 0.001% * 0.0282% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 LEU 73 11.70 +/- 0.54 0.001% * 0.0204% (0.22 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 73 13.06 +/- 0.63 0.001% * 0.0376% (0.41 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 73 15.40 +/- 0.78 0.000% * 0.0882% (0.97 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 73 14.57 +/- 0.84 0.000% * 0.0555% (0.61 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 63 13.71 +/- 0.60 0.000% * 0.0376% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD1 LEU 73 17.14 +/- 0.67 0.000% * 0.0591% (0.65 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 73 20.02 +/- 0.79 0.000% * 0.0820% (0.90 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QD1 LEU 104 13.51 +/- 0.50 0.000% * 0.0069% (0.08 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 104 17.31 +/- 0.73 0.000% * 0.0201% (0.22 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 104 18.77 +/- 0.74 0.000% * 0.0216% (0.24 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 104 18.70 +/- 0.48 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 = 4.98, residual support = 166.4: * O T HB3 LEU 73 - QD1 LEU 73 2.36 +/- 0.14 94.491% * 96.9771% (1.00 10.00 4.98 166.36) = 99.997% kept HB VAL 42 - QD1 LEU 63 5.08 +/- 0.63 1.363% * 0.0961% (0.99 1.00 0.02 0.02) = 0.001% HB VAL 42 - QD1 LEU 73 6.09 +/- 0.31 0.344% * 0.0961% (0.99 1.00 0.02 3.09) = 0.000% HG3 LYS+ 33 - QD1 LEU 73 6.63 +/- 0.89 0.265% * 0.0936% (0.97 1.00 0.02 0.02) = 0.000% T HB3 LEU 73 - QD1 LEU 63 9.79 +/- 0.64 0.020% * 0.9698% (1.00 10.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD1 LEU 104 6.68 +/- 1.01 0.313% * 0.0237% (0.24 1.00 0.02 0.33) = 0.000% QB LEU 98 - QD1 LEU 104 5.56 +/- 0.39 0.704% * 0.0089% (0.09 1.00 0.02 7.77) = 0.000% HD3 LYS+ 121 - QD1 LEU 104 6.17 +/- 1.58 1.373% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 63 8.78 +/- 0.45 0.040% * 0.0961% (0.99 1.00 0.02 1.58) = 0.000% QB LEU 98 - QD1 LEU 73 7.51 +/- 0.50 0.104% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 73 6.80 +/- 0.17 0.177% * 0.0170% (0.18 1.00 0.02 41.69) = 0.000% HG LEU 98 - QD1 LEU 73 7.46 +/- 0.65 0.123% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 63 9.20 +/- 0.37 0.028% * 0.0895% (0.92 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 63 8.61 +/- 0.45 0.045% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 104 7.92 +/- 0.39 0.073% * 0.0219% (0.23 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD1 LEU 63 10.34 +/- 0.52 0.015% * 0.0951% (0.98 1.00 0.02 0.02) = 0.000% HB VAL 42 - QD1 LEU 104 8.37 +/- 0.65 0.056% * 0.0235% (0.24 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 104 6.94 +/- 0.54 0.197% * 0.0059% (0.06 1.00 0.02 7.77) = 0.000% QB LEU 98 - QD1 LEU 63 9.16 +/- 0.39 0.029% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 73 13.11 +/- 2.40 0.015% * 0.0627% (0.65 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 63 8.81 +/- 0.44 0.038% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 73 9.97 +/- 0.56 0.020% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 63 8.98 +/- 0.70 0.038% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% T HB3 LEU 73 - QD1 LEU 104 14.20 +/- 0.60 0.002% * 0.2374% (0.24 10.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 73 12.44 +/- 0.99 0.005% * 0.0895% (0.92 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 63 9.71 +/- 0.57 0.021% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 63 9.84 +/- 0.90 0.021% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 73 13.30 +/- 0.76 0.003% * 0.0961% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD1 LEU 73 13.99 +/- 1.06 0.003% * 0.0968% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 63 14.05 +/- 0.82 0.002% * 0.0936% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 104 8.58 +/- 0.82 0.051% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD1 LEU 63 14.81 +/- 0.83 0.002% * 0.0968% (1.00 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 73 12.82 +/- 0.87 0.005% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 63 13.23 +/- 0.48 0.003% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 104 13.47 +/- 1.14 0.003% * 0.0229% (0.24 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 63 16.91 +/- 1.42 0.001% * 0.0627% (0.65 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD1 LEU 73 19.35 +/- 0.58 0.000% * 0.0951% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 73 15.29 +/- 1.10 0.001% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 104 16.64 +/- 0.65 0.001% * 0.0235% (0.24 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 73 16.42 +/- 1.07 0.001% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD1 LEU 104 17.80 +/- 0.55 0.001% * 0.0233% (0.24 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 104 16.39 +/- 0.48 0.001% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 104 16.62 +/- 0.67 0.001% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 104 19.61 +/- 2.17 0.000% * 0.0154% (0.16 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 104 17.05 +/- 0.87 0.001% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.60 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 = 6.21, residual support = 166.3: * O T QD2 LEU 73 - QD1 LEU 73 2.00 +/- 0.06 84.933% * 96.6209% (1.00 10.00 6.21 166.36) = 99.989% kept HG LEU 31 - QD1 LEU 73 3.64 +/- 0.58 4.774% * 0.0932% (0.97 1.00 0.02 3.29) = 0.005% QG1 VAL 43 - QD1 LEU 73 3.46 +/- 0.85 9.472% * 0.0269% (0.28 1.00 0.02 8.24) = 0.003% T QG1 VAL 41 - QD1 LEU 73 5.86 +/- 0.52 0.156% * 0.4332% (0.45 10.00 0.02 0.02) = 0.001% T QD2 LEU 73 - QD1 LEU 63 6.90 +/- 0.76 0.062% * 0.9662% (1.00 10.00 0.02 0.02) = 0.001% T QG1 VAL 41 - QD1 LEU 104 5.78 +/- 0.55 0.235% * 0.1060% (0.11 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - QD1 LEU 63 5.87 +/- 0.35 0.146% * 0.0867% (0.90 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD1 LEU 104 6.50 +/- 0.94 0.127% * 0.0807% (0.08 10.00 0.02 0.02) = 0.000% T QG1 VAL 41 - QD1 LEU 63 8.85 +/- 0.43 0.012% * 0.4332% (0.45 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD1 LEU 63 8.88 +/- 0.55 0.012% * 0.3296% (0.34 10.00 0.02 0.02) = 0.000% T QD2 LEU 73 - QD1 LEU 104 10.14 +/- 0.69 0.006% * 0.2365% (0.24 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 63 7.17 +/- 0.42 0.042% * 0.0269% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 31 - QD1 LEU 63 12.35 +/- 0.95 0.002% * 0.0932% (0.97 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QD1 LEU 73 12.54 +/- 0.33 0.001% * 0.0867% (0.90 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 104 8.50 +/- 0.62 0.017% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD1 LEU 73 16.60 +/- 0.89 0.000% * 0.3296% (0.34 10.00 0.02 0.02) = 0.000% HG LEU 31 - QD1 LEU 104 12.49 +/- 1.00 0.002% * 0.0228% (0.24 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QD1 LEU 104 13.02 +/- 0.36 0.001% * 0.0212% (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 847 (5.57, 0.78, 24.39 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 166.4: * T HA LEU 73 - QD2 LEU 73 2.67 +/- 0.65 99.999% * 99.6602% (1.00 10.00 6.21 166.36) = 100.000% kept T HA LEU 73 - HG3 LYS+ 121 19.82 +/- 0.91 0.001% * 0.3398% (0.34 10.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.13 A, kept. Peak 848 (1.70, 0.78, 24.39 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 166.4: * O T HB2 LEU 73 - QD2 LEU 73 2.88 +/- 0.31 99.049% * 98.3218% (1.00 10.00 6.21 166.36) = 99.999% kept T HB2 LEU 123 - HG3 LYS+ 121 7.97 +/- 0.75 0.299% * 0.2169% (0.22 10.00 0.02 2.36) = 0.001% T QG1 ILE 56 - QD2 LEU 73 10.74 +/- 0.99 0.038% * 0.3035% (0.31 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 121 9.27 +/- 1.15 0.187% * 0.0310% (0.31 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 121 9.72 +/- 1.45 0.167% * 0.0317% (0.32 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD2 LEU 73 11.14 +/- 0.66 0.033% * 0.0908% (0.92 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD2 LEU 73 11.47 +/- 1.50 0.031% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 121 13.49 +/- 0.76 0.012% * 0.1035% (0.11 10.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD2 LEU 73 11.21 +/- 0.80 0.032% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG3 LYS+ 121 10.48 +/- 1.29 0.092% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD2 LEU 73 13.63 +/- 1.41 0.009% * 0.0596% (0.61 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD2 LEU 73 14.93 +/- 1.42 0.005% * 0.0949% (0.97 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 121 19.63 +/- 1.26 0.001% * 0.3353% (0.34 10.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD2 LEU 73 13.38 +/- 0.77 0.011% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD2 LEU 73 15.13 +/- 0.73 0.005% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HG3 LYS+ 121 13.10 +/- 1.38 0.017% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HG3 LYS+ 121 14.91 +/- 1.39 0.007% * 0.0301% (0.31 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD2 LEU 73 18.72 +/- 1.48 0.001% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 121 20.22 +/- 0.99 0.001% * 0.0324% (0.33 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 121 19.97 +/- 0.79 0.001% * 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 = 0.915, support = 6.14, residual support = 176.8: * O T HB3 LEU 73 - QD2 LEU 73 2.86 +/- 0.34 35.436% * 87.2713% (1.00 10.00 6.21 166.36) = 91.110% kept O T HD3 LYS+ 121 - HG3 LYS+ 121 2.58 +/- 0.27 59.277% * 4.5918% (0.05 10.00 5.98 314.59) = 8.019% kept HB VAL 42 - QD2 LEU 73 4.37 +/- 0.66 4.321% * 6.8331% (0.99 1.00 1.58 3.09) = 0.870% HG3 LYS+ 33 - QD2 LEU 73 7.39 +/- 1.05 0.133% * 0.0842% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD2 LEU 73 6.07 +/- 0.28 0.365% * 0.0153% (0.18 1.00 0.02 41.69) = 0.000% HG LEU 98 - QD2 LEU 73 7.52 +/- 1.37 0.215% * 0.0218% (0.25 1.00 0.02 0.02) = 0.000% QB LEU 98 - QD2 LEU 73 7.72 +/- 0.83 0.116% * 0.0328% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD2 LEU 73 11.01 +/- 0.83 0.010% * 0.0865% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG3 LYS+ 121 9.60 +/- 0.88 0.027% * 0.0275% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD2 LEU 73 12.01 +/- 1.46 0.009% * 0.0806% (0.92 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD2 LEU 73 12.81 +/- 2.26 0.012% * 0.0565% (0.65 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD2 LEU 73 10.83 +/- 1.00 0.015% * 0.0298% (0.34 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD2 LEU 73 11.78 +/- 1.50 0.011% * 0.0328% (0.38 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 121 - QD2 LEU 73 15.06 +/- 1.28 0.002% * 0.1347% (0.15 10.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD2 LEU 73 14.30 +/- 1.12 0.002% * 0.0871% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 121 9.75 +/- 1.01 0.024% * 0.0052% (0.06 1.00 0.02 0.02) = 0.000% HB VAL 42 - HG3 LYS+ 121 13.27 +/- 0.81 0.003% * 0.0295% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HG3 LYS+ 121 14.40 +/- 1.60 0.003% * 0.0297% (0.34 1.00 0.02 0.02) = 0.000% QB LEU 98 - HG3 LYS+ 121 11.83 +/- 0.92 0.007% * 0.0112% (0.13 1.00 0.02 0.02) = 0.000% T HB3 LEU 73 - HG3 LYS+ 121 20.54 +/- 0.96 0.000% * 0.2976% (0.34 10.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD2 LEU 73 17.63 +/- 1.10 0.001% * 0.0855% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD2 LEU 73 13.75 +/- 1.02 0.003% * 0.0153% (0.18 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HG3 LYS+ 121 15.63 +/- 1.00 0.001% * 0.0292% (0.33 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 121 12.92 +/- 1.00 0.004% * 0.0074% (0.09 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HG3 LYS+ 121 19.68 +/- 0.60 0.000% * 0.0295% (0.34 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 LYS+ 121 17.52 +/- 0.80 0.001% * 0.0112% (0.13 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HG3 LYS+ 121 22.40 +/- 1.55 0.000% * 0.0287% (0.33 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 121 20.98 +/- 1.05 0.000% * 0.0102% (0.12 1.00 0.02 0.02) = 0.000% QB ALA 12 - HG3 LYS+ 121 26.93 +/- 1.98 0.000% * 0.0193% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG3 LYS+ 121 22.02 +/- 1.01 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 = 6.21, residual support = 166.4: * O T QD1 LEU 73 - QD2 LEU 73 2.00 +/- 0.06 99.595% * 97.3141% (1.00 10.00 6.21 166.36) = 99.999% kept T QD1 LEU 63 - QD2 LEU 73 6.90 +/- 0.76 0.080% * 0.9731% (1.00 10.00 0.02 0.02) = 0.001% T QD1 LEU 104 - HG3 LYS+ 121 6.50 +/- 0.94 0.150% * 0.1879% (0.19 10.00 0.02 0.02) = 0.000% T QD1 LEU 63 - HG3 LYS+ 121 8.88 +/- 0.55 0.015% * 0.3318% (0.34 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - QD2 LEU 73 10.14 +/- 0.69 0.007% * 0.5509% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - QD2 LEU 73 7.58 +/- 0.65 0.042% * 0.0779% (0.80 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - QD2 LEU 73 7.94 +/- 0.81 0.032% * 0.0551% (0.57 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QD2 LEU 73 7.74 +/- 0.81 0.040% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HG3 LYS+ 121 8.30 +/- 0.73 0.024% * 0.0188% (0.19 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - QD2 LEU 73 10.74 +/- 0.73 0.005% * 0.0813% (0.84 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HG3 LYS+ 121 9.47 +/- 0.64 0.010% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HG3 LYS+ 121 16.60 +/- 0.89 0.000% * 0.3318% (0.34 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG3 LYS+ 121 21.48 +/- 0.93 0.000% * 0.0266% (0.27 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG3 LYS+ 121 19.93 +/- 0.83 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 = 178.0: * O T HB2 LYS+ 74 - HA LYS+ 74 2.62 +/- 0.12 99.754% * 99.4757% (0.64 10.00 6.31 178.04) = 100.000% kept QG2 THR 26 - HA LYS+ 74 7.44 +/- 0.29 0.203% * 0.0654% (0.42 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LYS+ 74 12.40 +/- 1.13 0.011% * 0.0557% (0.36 1.00 0.02 0.02) = 0.000% HG LEU 115 - HA LYS+ 74 14.37 +/- 1.41 0.006% * 0.0853% (0.55 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 74 14.41 +/- 0.87 0.004% * 0.1114% (0.72 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HA LYS+ 74 12.50 +/- 0.63 0.010% * 0.0218% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA LYS+ 74 13.53 +/- 1.23 0.007% * 0.0218% (0.14 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA LYS+ 74 16.69 +/- 0.53 0.002% * 0.0853% (0.55 1.00 0.02 0.02) = 0.000% HG LEU 67 - HA LYS+ 74 14.60 +/- 0.99 0.004% * 0.0310% (0.20 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA LYS+ 74 19.47 +/- 1.14 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 = 178.0: * O T HG2 LYS+ 74 - HA LYS+ 74 2.49 +/- 0.32 99.719% * 99.1206% (0.80 10.00 6.28 178.04) = 100.000% kept HG13 ILE 19 - HA LYS+ 74 9.19 +/- 0.24 0.051% * 0.0915% (0.74 1.00 0.02 8.25) = 0.000% QG2 ILE 56 - HA LYS+ 74 7.71 +/- 1.17 0.178% * 0.0196% (0.16 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA LYS+ 74 11.17 +/- 0.92 0.022% * 0.0989% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA LYS+ 74 11.86 +/- 0.26 0.011% * 0.0601% (0.49 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA LYS+ 74 12.44 +/- 0.51 0.008% * 0.0601% (0.49 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HA LYS+ 74 12.30 +/- 0.90 0.009% * 0.0444% (0.36 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HA LYS+ 74 17.58 +/- 0.46 0.001% * 0.3720% (0.30 10.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA LYS+ 74 18.17 +/- 1.04 0.001% * 0.0989% (0.80 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA LYS+ 74 21.75 +/- 0.47 0.000% * 0.0338% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.01 A, kept. Peak 855 (0.98, 4.94, 55.14 ppm): 8 chemical-shift based assignments, quality = 0.788, support = 5.56, residual support = 174.5: * O T HG3 LYS+ 74 - HA LYS+ 74 3.55 +/- 0.11 76.430% * 92.2587% (0.80 10.00 5.57 178.04) = 97.653% kept HB VAL 75 - HA LYS+ 74 4.47 +/- 0.56 23.112% * 7.3327% (0.25 1.00 5.15 27.66) = 2.347% kept QD2 LEU 71 - HA LYS+ 74 9.58 +/- 0.36 0.204% * 0.0634% (0.55 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA LYS+ 74 11.15 +/- 0.92 0.100% * 0.0852% (0.74 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HA LYS+ 74 12.09 +/- 0.65 0.052% * 0.0827% (0.72 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HA LYS+ 74 13.74 +/- 0.49 0.023% * 0.0904% (0.78 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HA LYS+ 74 12.95 +/- 0.84 0.035% * 0.0522% (0.45 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA LYS+ 74 12.45 +/- 0.55 0.043% * 0.0346% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 1 structures by 0.43 A, kept. Peak 856 (1.64, 4.94, 55.14 ppm): 9 chemical-shift based assignments, quality = 0.801, support = 5.57, residual support = 178.0: * T HD2 LYS+ 74 - HA LYS+ 74 2.76 +/- 0.73 99.553% * 99.2156% (0.80 10.00 5.57 178.04) = 100.000% kept QB ALA 57 - HA LYS+ 74 8.23 +/- 0.49 0.307% * 0.0861% (0.69 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 74 10.02 +/- 0.38 0.090% * 0.0483% (0.39 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - HA LYS+ 74 12.91 +/- 0.94 0.022% * 0.0562% (0.45 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HA LYS+ 74 13.29 +/- 0.90 0.021% * 0.0562% (0.45 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 74 20.03 +/- 0.42 0.001% * 0.3384% (0.27 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 74 17.63 +/- 0.67 0.003% * 0.0602% (0.49 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA LYS+ 74 19.99 +/- 0.46 0.001% * 0.0829% (0.67 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA LYS+ 74 20.32 +/- 1.05 0.001% * 0.0562% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.23 A, kept. Peak 857 (2.80, 4.94, 55.14 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 4.93, residual support = 178.0: * T QE LYS+ 74 - HA LYS+ 74 2.98 +/- 0.46 98.868% * 99.7560% (0.80 10.00 4.93 178.04) = 100.000% kept HB2 PHE 72 - HA LYS+ 74 7.04 +/- 0.58 1.013% * 0.0308% (0.25 1.00 0.02 0.02) = 0.000% QB CYS 50 - HA LYS+ 74 10.28 +/- 1.07 0.082% * 0.0995% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HA LYS+ 74 11.91 +/- 0.42 0.034% * 0.0374% (0.30 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HA LYS+ 74 17.94 +/- 0.45 0.003% * 0.0762% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 5 structures by 0.32 A, kept. Peak 858 (4.94, 1.48, 36.69 ppm): 3 chemical-shift based assignments, quality = 0.641, support = 6.31, residual support = 178.0: * O T HA LYS+ 74 - HB2 LYS+ 74 2.62 +/- 0.12 99.982% * 99.8966% (0.64 10.00 6.31 178.04) = 100.000% kept HA THR 94 - HB2 LYS+ 74 11.93 +/- 0.73 0.012% * 0.0757% (0.49 1.00 0.02 0.02) = 0.000% HA MET 92 - HB2 LYS+ 74 13.77 +/- 0.80 0.005% * 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 = 178.0: * O T HG2 LYS+ 74 - HB2 LYS+ 74 2.99 +/- 0.05 99.326% * 99.1206% (0.80 10.00 5.85 178.04) = 100.000% kept HG13 ILE 19 - HB2 LYS+ 74 8.26 +/- 0.91 0.282% * 0.0915% (0.74 1.00 0.02 8.25) = 0.000% QG2 ILE 56 - HB2 LYS+ 74 8.20 +/- 1.29 0.313% * 0.0196% (0.16 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB2 LYS+ 74 11.76 +/- 1.20 0.036% * 0.0989% (0.80 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HB2 LYS+ 74 12.83 +/- 0.72 0.017% * 0.0601% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 91 - HB2 LYS+ 74 13.06 +/- 0.66 0.015% * 0.0601% (0.49 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HB2 LYS+ 74 18.84 +/- 0.78 0.002% * 0.3720% (0.30 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LYS+ 74 14.55 +/- 1.06 0.008% * 0.0444% (0.36 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB2 LYS+ 74 19.53 +/- 1.01 0.001% * 0.0989% (0.80 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB2 LYS+ 74 22.76 +/- 0.54 0.001% * 0.0338% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.09 A, kept. Peak 861 (0.98, 1.48, 36.69 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 5.27, residual support = 178.0: * O T HG3 LYS+ 74 - HB2 LYS+ 74 2.67 +/- 0.18 99.282% * 97.9320% (0.80 10.00 5.27 178.04) = 99.999% kept T QD1 LEU 67 - HB2 LYS+ 74 11.09 +/- 1.40 0.029% * 0.9040% (0.74 10.00 0.02 0.02) = 0.000% HB VAL 75 - HB2 LYS+ 74 6.58 +/- 0.61 0.615% * 0.0302% (0.25 1.00 0.02 27.66) = 0.000% T QD2 LEU 40 - HB2 LYS+ 74 13.28 +/- 0.74 0.008% * 0.8783% (0.72 10.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB2 LYS+ 74 9.68 +/- 0.64 0.049% * 0.0673% (0.55 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 LYS+ 74 12.69 +/- 0.57 0.009% * 0.0368% (0.30 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 LYS+ 74 15.57 +/- 0.53 0.003% * 0.0960% (0.78 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 LYS+ 74 14.91 +/- 0.87 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 = 178.0: * O T HD2 LYS+ 74 - HB2 LYS+ 74 2.26 +/- 0.37 99.812% * 97.4681% (0.80 10.00 5.27 178.04) = 100.000% kept QB ALA 57 - HB2 LYS+ 74 7.53 +/- 0.72 0.167% * 0.0845% (0.69 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB2 LYS+ 74 11.59 +/- 0.91 0.009% * 0.5518% (0.45 10.00 0.02 0.02) = 0.000% HB VAL 83 - HB2 LYS+ 74 11.92 +/- 0.53 0.008% * 0.0474% (0.39 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HB2 LYS+ 74 18.86 +/- 0.94 0.000% * 0.5912% (0.49 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HB2 LYS+ 74 21.31 +/- 0.76 0.000% * 0.8141% (0.67 10.00 0.02 0.02) = 0.000% QD LYS+ 33 - HB2 LYS+ 74 13.42 +/- 1.13 0.003% * 0.0552% (0.45 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HB2 LYS+ 74 20.90 +/- 0.72 0.000% * 0.3325% (0.27 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HB2 LYS+ 74 20.67 +/- 1.00 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 = 178.0: * T QE LYS+ 74 - HB2 LYS+ 74 3.24 +/- 0.42 98.001% * 99.7560% (0.80 10.00 4.62 178.04) = 99.999% kept HB2 PHE 72 - HB2 LYS+ 74 6.87 +/- 0.99 1.804% * 0.0308% (0.25 1.00 0.02 0.02) = 0.001% QB CYS 50 - HB2 LYS+ 74 10.49 +/- 1.56 0.146% * 0.0995% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HB2 LYS+ 74 12.14 +/- 0.85 0.044% * 0.0374% (0.30 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HB2 LYS+ 74 18.04 +/- 0.73 0.004% * 0.0762% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 4.46 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 = 178.0: * O T HA LYS+ 74 - HG2 LYS+ 74 2.49 +/- 0.32 99.846% * 99.7790% (0.80 10.00 6.28 178.04) = 100.000% kept HA THR 94 - HG2 LYS+ 74 10.44 +/- 0.83 0.021% * 0.0756% (0.61 1.00 0.02 0.02) = 0.000% HA THR 94 - HG3 LYS+ 111 8.45 +/- 0.47 0.095% * 0.0081% (0.06 1.00 0.02 0.02) = 0.000% HA MET 92 - HG2 LYS+ 74 11.75 +/- 0.93 0.013% * 0.0277% (0.22 1.00 0.02 0.02) = 0.000% T HA LYS+ 74 - HG3 LYS+ 111 17.58 +/- 0.46 0.001% * 0.1066% (0.09 10.00 0.02 0.02) = 0.000% HA MET 92 - HG3 LYS+ 111 10.58 +/- 0.77 0.023% * 0.0030% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 4.09 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 = 178.0: * O T HB2 LYS+ 74 - HG2 LYS+ 74 2.99 +/- 0.05 98.919% * 99.3145% (0.80 10.00 5.85 178.04) = 100.000% kept QG2 THR 26 - HG2 LYS+ 74 8.38 +/- 0.46 0.219% * 0.0653% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 111 8.00 +/- 0.93 0.400% * 0.0091% (0.07 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG2 LYS+ 74 12.41 +/- 1.78 0.030% * 0.0556% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG2 LYS+ 74 14.33 +/- 1.87 0.017% * 0.0852% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 111 7.76 +/- 0.41 0.343% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HG2 LYS+ 74 16.29 +/- 1.44 0.004% * 0.1112% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG2 LYS+ 74 12.67 +/- 1.24 0.022% * 0.0217% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG2 LYS+ 74 17.27 +/- 1.25 0.003% * 0.0852% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG2 LYS+ 74 15.69 +/- 1.49 0.006% * 0.0309% (0.25 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HG3 LYS+ 111 18.84 +/- 0.78 0.002% * 0.1061% (0.09 10.00 0.02 0.02) = 0.000% HG LEU 40 - HG2 LYS+ 74 15.40 +/- 1.88 0.007% * 0.0217% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 111 12.87 +/- 0.73 0.017% * 0.0091% (0.07 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HG2 LYS+ 74 20.66 +/- 1.73 0.001% * 0.0465% (0.38 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HG3 LYS+ 111 15.52 +/- 1.55 0.006% * 0.0050% (0.04 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HG3 LYS+ 111 21.80 +/- 0.52 0.001% * 0.0119% (0.10 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG3 LYS+ 111 21.04 +/- 0.54 0.001% * 0.0059% (0.05 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HG3 LYS+ 111 21.65 +/- 0.46 0.001% * 0.0070% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 111 20.15 +/- 0.55 0.001% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 111 22.21 +/- 2.43 0.001% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.22 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 = 178.0: * O T HG3 LYS+ 74 - HG2 LYS+ 74 1.75 +/- 0.00 99.854% * 99.3075% (1.00 10.00 4.54 178.04) = 100.000% kept HB VAL 75 - HG2 LYS+ 74 5.57 +/- 0.77 0.139% * 0.0307% (0.31 1.00 0.02 27.66) = 0.000% QD2 LEU 71 - HG2 LYS+ 74 11.09 +/- 0.88 0.002% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HG2 LYS+ 74 12.08 +/- 1.25 0.001% * 0.0917% (0.92 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HG2 LYS+ 74 13.67 +/- 1.21 0.001% * 0.0891% (0.90 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HG2 LYS+ 74 12.94 +/- 1.26 0.001% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG2 LYS+ 74 15.09 +/- 0.90 0.000% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HG2 LYS+ 74 14.37 +/- 1.11 0.000% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 74 - HG3 LYS+ 111 18.06 +/- 0.99 0.000% * 0.1061% (0.11 10.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG3 LYS+ 111 13.68 +/- 0.70 0.000% * 0.0104% (0.10 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HG3 LYS+ 111 12.51 +/- 0.62 0.001% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% T QD2 LEU 71 - HG3 LYS+ 111 21.11 +/- 0.32 0.000% * 0.0729% (0.07 10.00 0.02 0.02) = 0.000% QD1 ILE 103 - HG3 LYS+ 111 14.63 +/- 0.85 0.000% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HG3 LYS+ 111 17.29 +/- 2.22 0.000% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HG3 LYS+ 111 16.68 +/- 0.67 0.000% * 0.0095% (0.10 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG3 LYS+ 111 17.84 +/- 0.57 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 = 0.931, support = 4.6, residual support = 188.4: * O T HD2 LYS+ 74 - HG2 LYS+ 74 2.87 +/- 0.12 51.919% * 89.4618% (1.00 10.00 4.54 178.04) = 92.413% kept O T HD3 LYS+ 111 - HG3 LYS+ 111 2.92 +/- 0.09 47.748% * 7.9861% (0.09 10.00 5.40 314.18) = 7.587% kept QB ALA 57 - HG2 LYS+ 74 7.10 +/- 0.74 0.283% * 0.0776% (0.87 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 74 12.86 +/- 1.48 0.009% * 0.5065% (0.57 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 LYS+ 74 14.82 +/- 1.15 0.003% * 0.5065% (0.57 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 74 11.01 +/- 0.89 0.019% * 0.0435% (0.49 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 LYS+ 74 19.90 +/- 0.88 0.000% * 0.7472% (0.84 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 111 16.92 +/- 0.84 0.001% * 0.0956% (0.11 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 111 11.82 +/- 0.42 0.011% * 0.0083% (0.09 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 74 21.91 +/- 0.98 0.000% * 0.3052% (0.34 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 74 18.76 +/- 1.35 0.001% * 0.0543% (0.61 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 111 20.41 +/- 0.80 0.000% * 0.0541% (0.06 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG2 LYS+ 74 21.22 +/- 1.92 0.000% * 0.0506% (0.57 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 111 14.63 +/- 0.90 0.003% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 111 26.63 +/- 1.04 0.000% * 0.0541% (0.06 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 111 19.72 +/- 1.04 0.001% * 0.0054% (0.06 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 LYS+ 111 28.26 +/- 0.71 0.000% * 0.0326% (0.04 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 111 21.03 +/- 1.13 0.000% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.09 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 = 178.0: * O T QE LYS+ 74 - HG2 LYS+ 74 2.48 +/- 0.61 99.550% * 99.6238% (1.00 10.00 4.54 178.04) = 100.000% kept QB CYS 50 - HG2 LYS+ 74 8.91 +/- 1.55 0.159% * 0.0994% (1.00 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HG2 LYS+ 74 8.34 +/- 1.16 0.198% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HG2 LYS+ 74 10.71 +/- 1.42 0.050% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% T QE LYS+ 74 - HG3 LYS+ 111 13.95 +/- 0.85 0.006% * 0.1065% (0.11 10.00 0.02 0.02) = 0.000% QB CYS 50 - HG3 LYS+ 111 11.74 +/- 1.68 0.035% * 0.0106% (0.11 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HG2 LYS+ 74 19.49 +/- 1.30 0.001% * 0.0761% (0.76 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HG3 LYS+ 111 19.78 +/- 0.74 0.001% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HG3 LYS+ 111 21.55 +/- 1.01 0.001% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HG3 LYS+ 111 26.60 +/- 0.92 0.000% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 4.45 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 = 178.0: * O T HA LYS+ 74 - HG3 LYS+ 74 3.55 +/- 0.11 99.846% * 99.8966% (0.80 10.00 5.57 178.04) = 100.000% kept HA THR 94 - HG3 LYS+ 74 11.59 +/- 0.85 0.094% * 0.0757% (0.61 1.00 0.02 0.02) = 0.000% HA MET 92 - HG3 LYS+ 74 12.59 +/- 1.06 0.060% * 0.0278% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.90 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 = 178.0: * O T HB2 LYS+ 74 - HG3 LYS+ 74 2.67 +/- 0.18 99.849% * 98.5261% (0.80 10.00 5.27 178.04) = 100.000% kept QG2 THR 26 - HG3 LYS+ 74 8.66 +/- 0.50 0.101% * 0.0647% (0.53 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HG3 LYS+ 74 14.68 +/- 1.96 0.007% * 0.8452% (0.69 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG3 LYS+ 74 11.62 +/- 1.75 0.026% * 0.0552% (0.45 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HG3 LYS+ 74 16.21 +/- 1.67 0.003% * 0.2155% (0.18 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HG3 LYS+ 74 16.97 +/- 1.05 0.002% * 0.1103% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 74 13.23 +/- 1.21 0.008% * 0.0215% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 74 17.58 +/- 1.17 0.001% * 0.0845% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 74 15.68 +/- 1.58 0.003% * 0.0307% (0.25 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HG3 LYS+ 74 21.47 +/- 1.33 0.000% * 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 = 178.0: * O T HG2 LYS+ 74 - HG3 LYS+ 74 1.75 +/- 0.00 99.965% * 99.1206% (1.00 10.00 4.54 178.04) = 100.000% kept QG2 ILE 56 - HG3 LYS+ 74 7.45 +/- 1.30 0.029% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG3 LYS+ 74 10.01 +/- 0.73 0.003% * 0.0915% (0.92 1.00 0.02 8.25) = 0.000% QB ALA 91 - HG3 LYS+ 74 12.21 +/- 0.93 0.001% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG3 LYS+ 74 13.69 +/- 1.09 0.001% * 0.0989% (1.00 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HG3 LYS+ 74 18.06 +/- 0.99 0.000% * 0.3720% (0.38 10.00 0.02 0.02) = 0.000% QG2 THR 39 - HG3 LYS+ 74 14.33 +/- 0.96 0.000% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG3 LYS+ 74 14.45 +/- 1.16 0.000% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG3 LYS+ 74 21.04 +/- 1.51 0.000% * 0.0989% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG3 LYS+ 74 24.57 +/- 0.94 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 = 178.0: * O T HD2 LYS+ 74 - HG3 LYS+ 74 2.87 +/- 0.07 98.762% * 99.2156% (1.00 10.00 4.00 178.04) = 99.999% kept QB ALA 57 - HG3 LYS+ 74 6.54 +/- 0.85 1.185% * 0.0861% (0.87 1.00 0.02 0.02) = 0.001% QD LYS+ 65 - HG3 LYS+ 74 12.04 +/- 1.44 0.026% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 74 12.30 +/- 0.84 0.018% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HG3 LYS+ 74 15.08 +/- 1.11 0.005% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 LYS+ 74 22.54 +/- 0.79 0.000% * 0.3384% (0.34 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 74 19.50 +/- 1.03 0.001% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG3 LYS+ 74 20.66 +/- 0.99 0.001% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 74 21.44 +/- 1.84 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 = 178.0: * O T QE LYS+ 74 - HG3 LYS+ 74 2.84 +/- 0.46 99.268% * 99.7560% (1.00 10.00 4.00 178.04) = 100.000% kept QB CYS 50 - HG3 LYS+ 74 9.00 +/- 1.86 0.363% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HG3 LYS+ 74 8.41 +/- 0.99 0.313% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HG3 LYS+ 74 11.00 +/- 1.26 0.055% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HG3 LYS+ 74 19.63 +/- 1.15 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 = 178.0: * T HA LYS+ 74 - HD2 LYS+ 74 2.76 +/- 0.73 99.907% * 99.6012% (0.80 10.00 5.57 178.04) = 100.000% kept HA THR 94 - HD2 LYS+ 74 10.26 +/- 0.97 0.066% * 0.0754% (0.61 1.00 0.02 0.02) = 0.000% HA MET 92 - HD2 LYS+ 74 12.27 +/- 1.01 0.025% * 0.0277% (0.22 1.00 0.02 0.02) = 0.000% T HA LYS+ 74 - QD LYS+ 38 20.03 +/- 0.42 0.001% * 0.2184% (0.18 10.00 0.02 0.02) = 0.000% T HA MET 92 - QD LYS+ 38 28.34 +/- 0.43 0.000% * 0.0607% (0.05 10.00 0.02 0.02) = 0.000% HA THR 94 - QD LYS+ 38 22.87 +/- 0.47 0.001% * 0.0165% (0.13 1.00 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 = 178.0: * O T HB2 LYS+ 74 - HD2 LYS+ 74 2.26 +/- 0.37 99.876% * 98.0482% (0.80 10.00 5.27 178.04) = 100.000% kept T HG2 LYS+ 65 - HD2 LYS+ 74 10.91 +/- 1.30 0.011% * 0.5490% (0.45 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HD2 LYS+ 74 9.02 +/- 0.49 0.042% * 0.0644% (0.53 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 38 9.72 +/- 0.53 0.025% * 0.0241% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 115 - HD2 LYS+ 74 13.25 +/- 1.38 0.007% * 0.0841% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HD2 LYS+ 74 11.66 +/- 0.77 0.011% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HD2 LYS+ 74 15.35 +/- 1.19 0.002% * 0.1098% (0.90 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HD2 LYS+ 74 19.65 +/- 1.26 0.000% * 0.4596% (0.38 10.00 0.02 0.02) = 0.000% QB ALA 120 - HD2 LYS+ 74 16.15 +/- 0.63 0.001% * 0.0841% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 67 - HD2 LYS+ 74 14.38 +/- 1.29 0.003% * 0.0305% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 40 - HD2 LYS+ 74 14.51 +/- 1.12 0.003% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 38 10.81 +/- 0.55 0.013% * 0.0047% (0.04 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 38 17.96 +/- 1.83 0.001% * 0.1008% (0.08 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD LYS+ 38 20.90 +/- 0.72 0.000% * 0.2150% (0.18 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QD LYS+ 38 21.24 +/- 1.03 0.000% * 0.1204% (0.10 10.00 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 38 15.53 +/- 0.45 0.001% * 0.0141% (0.12 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD LYS+ 38 15.19 +/- 1.30 0.002% * 0.0067% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 120 - QD LYS+ 38 17.62 +/- 0.65 0.001% * 0.0184% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 115 - QD LYS+ 38 24.40 +/- 0.76 0.000% * 0.0184% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 38 22.92 +/- 0.64 0.000% * 0.0047% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 1 structures by 0.11 A, kept. Peak 878 (1.24, 1.64, 30.09 ppm): 20 chemical-shift based assignments, quality = 0.856, support = 4.68, residual support = 183.5: * O T HG2 LYS+ 74 - HD2 LYS+ 74 2.87 +/- 0.12 28.627% * 90.7641% (1.00 10.00 4.54 178.04) = 84.387% kept O T HG3 LYS+ 38 - QD LYS+ 38 2.46 +/- 0.08 70.800% * 6.7893% (0.07 10.00 5.42 213.06) = 15.612% kept T HG3 LYS+ 99 - QD LYS+ 38 7.53 +/- 0.70 0.105% * 0.1986% (0.22 10.00 0.02 0.02) = 0.001% QG2 ILE 56 - HD2 LYS+ 74 6.60 +/- 1.27 0.271% * 0.0180% (0.20 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HD2 LYS+ 74 9.92 +/- 0.97 0.022% * 0.0838% (0.92 1.00 0.02 8.25) = 0.000% QG2 THR 39 - QD LYS+ 38 7.06 +/- 0.46 0.145% * 0.0121% (0.13 1.00 0.02 22.95) = 0.000% HG LEU 71 - HD2 LYS+ 74 12.66 +/- 1.39 0.005% * 0.0906% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 91 - HD2 LYS+ 74 12.08 +/- 0.90 0.006% * 0.0551% (0.61 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 74 19.43 +/- 1.03 0.000% * 0.9056% (1.00 10.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 38 10.77 +/- 0.93 0.012% * 0.0199% (0.22 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HD2 LYS+ 74 16.92 +/- 0.84 0.001% * 0.3406% (0.38 10.00 0.02 0.02) = 0.000% QG2 THR 39 - HD2 LYS+ 74 13.27 +/- 0.82 0.003% * 0.0551% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HD2 LYS+ 74 13.85 +/- 1.27 0.003% * 0.0407% (0.45 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HD2 LYS+ 74 23.35 +/- 0.83 0.000% * 0.3096% (0.34 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 38 21.91 +/- 0.98 0.000% * 0.1990% (0.22 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 38 16.62 +/- 0.79 0.001% * 0.0184% (0.20 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 38 28.26 +/- 0.71 0.000% * 0.0747% (0.08 10.00 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 38 24.22 +/- 1.13 0.000% * 0.0121% (0.13 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 38 23.41 +/- 0.62 0.000% * 0.0089% (0.10 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QD LYS+ 38 20.82 +/- 0.55 0.000% * 0.0039% (0.04 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 = 178.0: * O T HG3 LYS+ 74 - HD2 LYS+ 74 2.87 +/- 0.07 98.207% * 99.2094% (1.00 10.00 4.00 178.04) = 99.999% kept HB VAL 75 - HD2 LYS+ 74 6.60 +/- 0.95 1.385% * 0.0306% (0.31 1.00 0.02 27.66) = 0.000% QD1 LEU 67 - HD2 LYS+ 74 11.04 +/- 1.31 0.045% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HD2 LYS+ 74 10.53 +/- 0.82 0.047% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - QD LYS+ 38 8.67 +/- 0.52 0.140% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - QD LYS+ 38 9.46 +/- 0.63 0.087% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HD2 LYS+ 74 13.00 +/- 0.80 0.013% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HD2 LYS+ 74 11.71 +/- 0.64 0.023% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HD2 LYS+ 74 14.86 +/- 0.67 0.006% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HD2 LYS+ 74 14.36 +/- 0.82 0.007% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - QD LYS+ 38 12.62 +/- 0.98 0.015% * 0.0201% (0.20 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QD LYS+ 38 13.34 +/- 0.85 0.011% * 0.0213% (0.21 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - QD LYS+ 38 13.40 +/- 0.90 0.011% * 0.0123% (0.12 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 74 - QD LYS+ 38 22.54 +/- 0.79 0.000% * 0.2176% (0.22 10.00 0.02 0.02) = 0.000% QG2 ILE 119 - QD LYS+ 38 16.48 +/- 0.62 0.003% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% HB VAL 75 - QD LYS+ 38 20.59 +/- 0.69 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 = 178.0: * O T QE LYS+ 74 - HD2 LYS+ 74 2.24 +/- 0.10 99.795% * 99.4851% (1.00 10.00 4.00 178.04) = 100.000% kept HB2 PHE 72 - HD2 LYS+ 74 7.15 +/- 1.32 0.153% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% QB CYS 50 - HD2 LYS+ 74 9.29 +/- 1.46 0.035% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - QD LYS+ 38 10.63 +/- 1.05 0.011% * 0.0167% (0.17 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HD2 LYS+ 74 12.26 +/- 0.98 0.004% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% T QE LYS+ 74 - QD LYS+ 38 19.40 +/- 0.66 0.000% * 0.2182% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASN 69 - HD2 LYS+ 74 18.32 +/- 0.92 0.000% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - QD LYS+ 38 16.31 +/- 0.68 0.001% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% QB CYS 50 - QD LYS+ 38 26.15 +/- 0.75 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - QD LYS+ 38 29.16 +/- 0.53 0.000% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 4.09 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 = 178.0: * T HA LYS+ 74 - QE LYS+ 74 2.98 +/- 0.46 99.610% * 99.8966% (0.80 10.00 4.93 178.04) = 100.000% kept HA THR 94 - QE LYS+ 74 8.12 +/- 1.11 0.300% * 0.0757% (0.61 1.00 0.02 0.02) = 0.000% HA MET 92 - QE LYS+ 74 9.97 +/- 1.28 0.089% * 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 = 178.0: * T HB2 LYS+ 74 - QE LYS+ 74 3.24 +/- 0.42 99.041% * 99.4757% (0.80 10.00 4.62 178.04) = 99.999% kept QG2 THR 26 - QE LYS+ 74 8.79 +/- 0.41 0.298% * 0.0654% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QE LYS+ 74 9.95 +/- 1.64 0.209% * 0.0557% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 74 10.90 +/- 1.09 0.101% * 0.0853% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 74 9.44 +/- 0.87 0.230% * 0.0218% (0.18 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QE LYS+ 74 13.80 +/- 0.87 0.022% * 0.1114% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 74 13.89 +/- 0.76 0.020% * 0.0853% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 74 12.95 +/- 1.30 0.035% * 0.0310% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 74 12.94 +/- 1.27 0.036% * 0.0218% (0.18 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QE LYS+ 74 16.92 +/- 1.24 0.007% * 0.0466% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.26 A, kept. Peak 884 (1.24, 2.80, 41.81 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.54, residual support = 178.0: * O T HG2 LYS+ 74 - QE LYS+ 74 2.48 +/- 0.61 95.909% * 99.1206% (1.00 10.00 4.54 178.04) = 99.999% kept QG2 ILE 56 - QE LYS+ 74 5.06 +/- 1.11 3.919% * 0.0196% (0.20 1.00 0.02 0.02) = 0.001% HG13 ILE 19 - QE LYS+ 74 9.87 +/- 0.68 0.065% * 0.0915% (0.92 1.00 0.02 8.25) = 0.000% HG LEU 71 - QE LYS+ 74 11.93 +/- 1.04 0.024% * 0.0989% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 74 10.08 +/- 1.05 0.040% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QE LYS+ 74 13.95 +/- 0.85 0.005% * 0.3720% (0.38 10.00 0.02 0.02) = 0.000% QG2 THR 39 - QE LYS+ 74 12.20 +/- 0.78 0.015% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QE LYS+ 74 11.74 +/- 1.63 0.020% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - QE LYS+ 74 17.32 +/- 1.18 0.002% * 0.0989% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QE LYS+ 74 21.19 +/- 0.56 0.000% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.01 A, kept. Peak 885 (0.98, 2.80, 41.81 ppm): 8 chemical-shift based assignments, quality = 0.997, support = 3.99, residual support = 177.5: * O T HG3 LYS+ 74 - QE LYS+ 74 2.84 +/- 0.46 95.183% * 93.7788% (1.00 10.00 4.00 178.04) = 99.707% kept HB VAL 75 - QE LYS+ 74 5.83 +/- 1.18 4.509% * 5.8059% (0.31 1.00 4.01 27.66) = 0.292% QD1 LEU 67 - QE LYS+ 74 9.85 +/- 1.20 0.092% * 0.0866% (0.92 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - QE LYS+ 74 10.00 +/- 0.68 0.069% * 0.0644% (0.69 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - QE LYS+ 74 11.50 +/- 0.86 0.035% * 0.0841% (0.90 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - QE LYS+ 74 10.05 +/- 0.85 0.067% * 0.0352% (0.38 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QE LYS+ 74 12.78 +/- 0.90 0.019% * 0.0919% (0.98 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - QE LYS+ 74 12.41 +/- 1.16 0.027% * 0.0531% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 886 (1.64, 2.80, 41.81 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 178.0: * O T HD2 LYS+ 74 - QE LYS+ 74 2.24 +/- 0.10 99.151% * 99.2156% (1.00 10.00 4.00 178.04) = 99.999% kept QB ALA 57 - QE LYS+ 74 5.25 +/- 0.70 0.821% * 0.0861% (0.87 1.00 0.02 0.02) = 0.001% QD LYS+ 65 - QE LYS+ 74 10.57 +/- 1.35 0.013% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 74 10.83 +/- 1.32 0.011% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - QE LYS+ 74 13.82 +/- 0.96 0.002% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - QE LYS+ 74 19.40 +/- 0.66 0.000% * 0.3384% (0.34 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 74 15.15 +/- 0.90 0.001% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QE LYS+ 74 16.19 +/- 0.84 0.001% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 74 17.28 +/- 1.42 0.001% * 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 = 83.2: * O T HB VAL 75 - HA VAL 75 2.91 +/- 0.13 97.847% * 99.3939% (1.00 10.00 3.44 83.25) = 99.999% kept HG3 LYS+ 74 - HA VAL 75 5.79 +/- 0.66 2.123% * 0.0307% (0.31 1.00 0.02 27.66) = 0.001% T QD1 ILE 119 - HA VAL 75 14.17 +/- 0.68 0.008% * 0.4086% (0.41 10.00 0.02 0.02) = 0.000% QD2 LEU 40 - HA VAL 75 14.45 +/- 0.59 0.007% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA VAL 75 14.42 +/- 1.04 0.008% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HA VAL 75 15.10 +/- 0.47 0.005% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HA VAL 75 18.65 +/- 0.44 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.72 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 = 83.2: * O T QG1 VAL 75 - HA VAL 75 2.74 +/- 0.23 99.994% * 99.9055% (1.00 10.00 4.00 83.25) = 100.000% kept QD1 LEU 115 - HA VAL 75 14.41 +/- 1.00 0.006% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.01 A, kept. Peak 891 (0.13, 3.71, 61.73 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.2: * O T QG2 VAL 75 - HA VAL 75 2.19 +/- 0.11 99.991% * 99.9036% (1.00 10.00 4.00 83.25) = 100.000% kept QG2 VAL 42 - HA VAL 75 10.83 +/- 1.10 0.009% * 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 = 83.2: * O T HA VAL 75 - HB VAL 75 2.91 +/- 0.13 99.970% * 99.7003% (1.00 10.00 3.44 83.25) = 100.000% kept HD3 PRO 58 - HB VAL 75 14.32 +/- 0.73 0.008% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% T HA ILE 119 - HB VAL 75 16.65 +/- 0.93 0.003% * 0.1746% (0.18 10.00 0.02 0.02) = 0.000% HA ALA 61 - HB VAL 75 12.98 +/- 0.69 0.015% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HB VAL 75 15.56 +/- 0.41 0.004% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.82 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 = 83.2: * O T QG1 VAL 75 - HB VAL 75 2.12 +/- 0.02 99.998% * 99.9055% (1.00 10.00 3.44 83.25) = 100.000% kept QD1 LEU 115 - HB VAL 75 13.29 +/- 0.94 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 = 83.2: * O T QG2 VAL 75 - HB VAL 75 2.13 +/- 0.01 99.982% * 99.0442% (1.00 10.00 3.31 83.25) = 100.000% kept T QG2 VAL 42 - HB VAL 75 9.57 +/- 1.14 0.018% * 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 = 83.2: * O T HA VAL 75 - QG1 VAL 75 2.74 +/- 0.23 99.941% * 99.6578% (1.00 10.00 4.00 83.25) = 100.000% kept T HA ALA 61 - QG1 VAL 75 11.93 +/- 0.96 0.026% * 0.2219% (0.22 10.00 0.02 0.02) = 0.000% HD3 PRO 58 - QG1 VAL 75 12.73 +/- 0.96 0.016% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QG1 VAL 75 12.51 +/- 0.46 0.012% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HA ILE 119 - QG1 VAL 75 14.92 +/- 1.13 0.006% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.01 A, kept. Peak 897 (1.00, 0.44, 21.81 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 83.2: * O T HB VAL 75 - QG1 VAL 75 2.12 +/- 0.02 99.843% * 99.7607% (1.00 10.00 3.44 83.25) = 100.000% kept HG3 LYS+ 74 - QG1 VAL 75 6.57 +/- 0.67 0.139% * 0.0308% (0.31 1.00 0.02 27.66) = 0.000% QD2 LEU 40 - QG1 VAL 75 11.58 +/- 0.86 0.004% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QG1 VAL 75 11.11 +/- 0.74 0.005% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - QG1 VAL 75 12.58 +/- 1.32 0.003% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QG1 VAL 75 11.83 +/- 1.02 0.004% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - QG1 VAL 75 14.52 +/- 1.00 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.98 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 = 83.2: * O T QG2 VAL 75 - QG1 VAL 75 2.06 +/- 0.05 99.972% * 99.9036% (1.00 10.00 4.00 83.25) = 100.000% kept QG2 VAL 42 - QG1 VAL 75 8.88 +/- 1.15 0.028% * 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 = 83.2: * O T HA VAL 75 - QG2 VAL 75 2.19 +/- 0.11 99.989% * 99.8572% (1.00 10.00 4.00 83.25) = 100.000% kept HD3 PRO 58 - QG2 VAL 75 13.36 +/- 0.58 0.002% * 0.0896% (0.90 1.00 0.02 0.02) = 0.000% HA ALA 61 - QG2 VAL 75 11.29 +/- 0.60 0.006% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA ILE 119 - QG2 VAL 75 14.70 +/- 0.66 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QG2 VAL 75 14.46 +/- 0.28 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 = 83.2: * O T HB VAL 75 - QG2 VAL 75 2.13 +/- 0.01 99.825% * 99.7607% (1.00 10.00 3.31 83.25) = 100.000% kept HG3 LYS+ 74 - QG2 VAL 75 6.33 +/- 0.36 0.154% * 0.0308% (0.31 1.00 0.02 27.66) = 0.000% QD2 LEU 40 - QG2 VAL 75 10.75 +/- 0.53 0.006% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - QG2 VAL 75 11.58 +/- 0.90 0.005% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QG2 VAL 75 11.18 +/- 0.45 0.005% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QG2 VAL 75 11.83 +/- 0.69 0.004% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - QG2 VAL 75 14.01 +/- 0.52 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 = 83.2: * O T QG1 VAL 75 - QG2 VAL 75 2.06 +/- 0.05 99.998% * 99.9055% (1.00 10.00 4.00 83.25) = 100.000% kept QD1 LEU 115 - QG2 VAL 75 12.37 +/- 0.86 0.002% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 2.62 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 = 2.81, residual support = 35.8: * O T HB2 ASP- 76 - HA ASP- 76 2.92 +/- 0.10 94.670% * 99.1090% (1.00 10.00 2.81 35.81) = 99.997% kept HB2 ASP- 78 - HA ASP- 76 5.09 +/- 0.29 3.651% * 0.0720% (0.73 1.00 0.02 3.25) = 0.003% T QE LYS+ 66 - HA LEU 67 7.15 +/- 0.57 0.515% * 0.0362% (0.04 10.00 0.02 10.46) = 0.000% HB2 ASN 69 - HA LEU 67 6.38 +/- 0.67 1.137% * 0.0159% (0.16 1.00 0.02 3.01) = 0.000% T QE LYS+ 33 - HA LEU 67 13.15 +/- 2.00 0.019% * 0.0362% (0.04 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HA ASP- 76 18.05 +/- 1.68 0.002% * 0.2207% (0.22 10.00 0.02 0.02) = 0.000% T QE LYS+ 66 - HA ASP- 76 20.56 +/- 0.75 0.001% * 0.2207% (0.22 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA LEU 67 22.04 +/- 1.44 0.001% * 0.1626% (0.16 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - HA ASP- 76 16.09 +/- 0.30 0.004% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HA ASP- 76 24.35 +/- 0.33 0.000% * 0.0971% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LEU 67 25.92 +/- 1.28 0.000% * 0.0118% (0.12 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HA LEU 67 21.80 +/- 1.26 0.001% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.07 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 = 35.8: * O T HB3 ASP- 76 - HA ASP- 76 2.72 +/- 0.24 99.853% * 99.2676% (0.87 10.00 3.00 35.81) = 100.000% kept HG3 MET 92 - HA ASP- 76 11.63 +/- 1.15 0.021% * 0.0993% (0.87 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA ASP- 76 9.68 +/- 1.00 0.072% * 0.0155% (0.14 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA ASP- 76 12.45 +/- 0.43 0.012% * 0.0390% (0.34 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASP- 76 16.24 +/- 0.76 0.003% * 0.0875% (0.76 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA LEU 67 11.55 +/- 0.64 0.022% * 0.0070% (0.06 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA ASP- 76 19.19 +/- 0.50 0.001% * 0.1134% (0.99 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA LEU 67 14.85 +/- 0.83 0.005% * 0.0186% (0.16 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA LEU 67 15.01 +/- 0.86 0.004% * 0.0150% (0.13 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASP- 76 17.91 +/- 0.95 0.001% * 0.0430% (0.38 1.00 0.02 0.02) = 0.000% T HB3 ASP- 76 - HA LEU 67 22.60 +/- 1.45 0.000% * 0.1629% (0.14 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HA LEU 67 15.30 +/- 0.83 0.004% * 0.0064% (0.06 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA ASP- 76 25.21 +/- 0.54 0.000% * 0.0916% (0.80 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA LEU 67 19.82 +/- 1.38 0.001% * 0.0143% (0.13 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA LEU 67 25.32 +/- 1.20 0.000% * 0.0163% (0.14 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA LEU 67 25.64 +/- 1.22 0.000% * 0.0025% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.02 A, kept. Peak 907 (5.02, 2.90, 42.19 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.81, residual support = 35.8: * O T HA ASP- 76 - HB2 ASP- 76 2.92 +/- 0.10 99.434% * 99.3094% (1.00 10.00 2.81 35.81) = 100.000% kept T HA LEU 67 - QE LYS+ 66 7.15 +/- 0.57 0.542% * 0.0515% (0.05 10.00 0.02 10.46) = 0.000% T HA LEU 67 - QE LYS+ 33 13.15 +/- 2.00 0.020% * 0.0369% (0.04 10.00 0.02 0.02) = 0.000% T HA ASP- 76 - QE LYS+ 33 18.05 +/- 1.68 0.002% * 0.1481% (0.15 10.00 0.02 0.02) = 0.000% T HA ASP- 76 - QE LYS+ 66 20.56 +/- 0.75 0.001% * 0.2065% (0.21 10.00 0.02 0.02) = 0.000% T HA LEU 67 - HB2 ASP- 76 22.04 +/- 1.44 0.001% * 0.2476% (0.25 10.00 0.02 0.02) = 0.000% Distance limit 3.40 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 = 2.81, residual support = 35.8: * O T HB3 ASP- 76 - HB2 ASP- 76 1.75 +/- 0.00 99.909% * 98.9845% (0.87 10.00 2.81 35.81) = 100.000% kept HB2 GLU- 29 - QE LYS+ 33 7.10 +/- 1.81 0.074% * 0.0130% (0.11 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - QE LYS+ 66 8.07 +/- 0.50 0.011% * 0.0089% (0.08 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB2 ASP- 76 14.20 +/- 1.24 0.000% * 0.0990% (0.87 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 ASP- 76 10.93 +/- 0.99 0.002% * 0.0154% (0.14 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 ASP- 76 15.03 +/- 0.93 0.000% * 0.0872% (0.76 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QE LYS+ 33 11.60 +/- 0.99 0.001% * 0.0136% (0.12 1.00 0.02 0.02) = 0.000% T HB3 ASP- 76 - QE LYS+ 33 18.46 +/- 1.88 0.000% * 0.1476% (0.13 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HB2 ASP- 76 14.22 +/- 0.42 0.000% * 0.0389% (0.34 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QE LYS+ 66 13.81 +/- 0.67 0.000% * 0.0235% (0.21 1.00 0.02 0.02) = 0.000% T HB3 ASP- 76 - QE LYS+ 66 22.21 +/- 1.22 0.000% * 0.2058% (0.18 10.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 ASP- 76 21.52 +/- 0.46 0.000% * 0.1131% (0.99 1.00 0.02 0.02) = 0.000% HB2 MET 96 - QE LYS+ 33 14.28 +/- 1.24 0.000% * 0.0058% (0.05 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 ASP- 76 20.19 +/- 0.97 0.000% * 0.0428% (0.38 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QE LYS+ 66 18.97 +/- 1.32 0.000% * 0.0190% (0.17 1.00 0.02 0.02) = 0.000% HB2 MET 96 - QE LYS+ 66 16.73 +/- 0.52 0.000% * 0.0081% (0.07 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QE LYS+ 33 19.36 +/- 1.32 0.000% * 0.0169% (0.15 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 ASP- 76 26.04 +/- 0.69 0.000% * 0.0914% (0.80 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QE LYS+ 66 22.06 +/- 1.30 0.000% * 0.0206% (0.18 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - QE LYS+ 33 19.88 +/- 1.80 0.000% * 0.0064% (0.06 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QE LYS+ 66 23.51 +/- 0.71 0.000% * 0.0181% (0.16 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QE LYS+ 33 25.50 +/- 1.94 0.000% * 0.0148% (0.13 1.00 0.02 0.02) = 0.000% QG GLN 90 - QE LYS+ 33 21.73 +/- 1.81 0.000% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% QG GLN 90 - QE LYS+ 66 24.12 +/- 0.77 0.000% * 0.0032% (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 910 (5.02, 2.24, 42.19 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 3.0, residual support = 35.8: * O T HA ASP- 76 - HB3 ASP- 76 2.72 +/- 0.24 100.000% * 99.7513% (0.87 10.00 3.00 35.81) = 100.000% kept T HA LEU 67 - HB3 ASP- 76 22.60 +/- 1.45 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 = 2.81, residual support = 35.8: * O T HB2 ASP- 76 - HB3 ASP- 76 1.75 +/- 0.00 98.342% * 99.3726% (0.87 10.00 2.81 35.81) = 99.999% kept HB2 ASP- 78 - HB3 ASP- 76 3.96 +/- 0.85 1.658% * 0.0722% (0.63 1.00 0.02 3.25) = 0.001% T QE LYS+ 33 - HB3 ASP- 76 18.46 +/- 1.88 0.000% * 0.2212% (0.19 10.00 0.02 0.02) = 0.000% T QE LYS+ 66 - HB3 ASP- 76 22.21 +/- 1.22 0.000% * 0.2212% (0.19 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - HB3 ASP- 76 16.15 +/- 0.41 0.000% * 0.0153% (0.13 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HB3 ASP- 76 25.79 +/- 0.83 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 = 37.8: * O T HB THR 77 - HA THR 77 2.51 +/- 0.03 99.501% * 99.3000% (1.00 10.00 3.00 37.78) = 100.000% kept HA GLU- 79 - HA THR 77 6.39 +/- 0.12 0.373% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HA SER 85 - HA THR 77 8.38 +/- 0.30 0.074% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HA THR 77 9.80 +/- 0.21 0.029% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HA THR 77 10.86 +/- 0.35 0.016% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HA THR 77 14.86 +/- 0.78 0.002% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 57 - HA THR 77 13.64 +/- 0.63 0.004% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HA ILE 103 - HA THR 77 18.76 +/- 0.56 0.001% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HA MET 11 - HA THR 77 30.05 +/- 4.54 0.000% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HA THR 39 - HA THR 77 23.98 +/- 0.37 0.000% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HA THR 77 24.07 +/- 1.54 0.000% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 12 - HA THR 77 28.12 +/- 3.20 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.81 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 = 37.8: * O T QG2 THR 77 - HA THR 77 2.43 +/- 0.07 99.933% * 99.7982% (1.00 10.00 3.00 37.78) = 100.000% kept QB ALA 88 - HA THR 77 9.16 +/- 0.22 0.035% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HA THR 77 9.49 +/- 0.71 0.031% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA THR 77 18.43 +/- 0.76 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA THR 77 24.23 +/- 0.52 0.000% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA THR 77 26.60 +/- 0.49 0.000% * 0.0447% (0.45 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 = 37.8: * O T HA THR 77 - HB THR 77 2.51 +/- 0.03 99.947% * 99.9104% (1.00 10.00 3.00 37.78) = 100.000% kept HD2 PRO 93 - HB THR 77 9.29 +/- 0.85 0.047% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB2 TRP 27 - HB THR 77 12.79 +/- 0.43 0.006% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.92 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 = 2.8, residual support = 37.8: * O T QG2 THR 77 - HB THR 77 2.15 +/- 0.01 99.966% * 99.5496% (1.00 10.00 2.80 37.78) = 100.000% kept QB ALA 88 - HB THR 77 8.42 +/- 0.28 0.029% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% T QG2 THR 23 - HB THR 77 11.45 +/- 0.73 0.005% * 0.2768% (0.28 10.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB THR 77 17.13 +/- 0.83 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB THR 77 25.48 +/- 0.58 0.000% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB THR 77 28.39 +/- 0.50 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 = 37.8: * O T HA THR 77 - QG2 THR 77 2.43 +/- 0.07 99.649% * 99.9104% (1.00 10.00 3.00 37.78) = 100.000% kept HD2 PRO 93 - QG2 THR 77 6.45 +/- 0.58 0.330% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB2 TRP 27 - QG2 THR 77 10.01 +/- 0.35 0.021% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.88 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 = 2.8, residual support = 37.8: * O T HB THR 77 - QG2 THR 77 2.15 +/- 0.01 99.758% * 99.3000% (1.00 10.00 2.80 37.78) = 100.000% kept HA ASP- 44 - QG2 THR 77 6.79 +/- 0.22 0.103% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HA SER 85 - QG2 THR 77 7.74 +/- 0.35 0.049% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QG2 THR 77 7.50 +/- 0.09 0.056% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 THR 77 10.37 +/- 0.63 0.009% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG2 THR 77 9.89 +/- 0.34 0.011% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG2 THR 77 9.60 +/- 0.54 0.014% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG2 THR 77 14.77 +/- 0.38 0.001% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HA THR 39 - QG2 THR 77 19.64 +/- 0.31 0.000% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HA MET 11 - QG2 THR 77 25.58 +/- 3.50 0.000% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QG2 THR 77 20.29 +/- 1.26 0.000% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 12 - QG2 THR 77 23.89 +/- 2.48 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 = 2.95, residual support = 37.6: * O T HB2 ASP- 78 - HA ASP- 78 2.79 +/- 0.15 98.982% * 99.6931% (1.00 10.00 2.95 37.58) = 99.999% kept HB2 ASP- 76 - HA ASP- 78 6.22 +/- 0.57 1.004% * 0.0724% (0.73 1.00 0.02 3.25) = 0.001% HB2 ASP- 86 - HA ASP- 78 12.76 +/- 0.42 0.012% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HA ASP- 78 18.39 +/- 0.47 0.001% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA ASP- 78 22.20 +/- 1.69 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASP- 78 22.36 +/- 1.40 0.000% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HA ASP- 78 30.32 +/- 0.35 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 = 37.6: * O T HB3 ASP- 78 - HA ASP- 78 2.93 +/- 0.11 99.856% * 99.8720% (1.00 10.00 2.31 37.58) = 100.000% kept QB CYS 50 - HA ASP- 78 9.26 +/- 0.44 0.107% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% QE LYS+ 74 - HA ASP- 78 11.56 +/- 1.29 0.036% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HA ASP- 78 26.34 +/- 0.78 0.000% * 0.0411% (0.41 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HA ASP- 78 26.73 +/- 0.99 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.72 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 = 2.95, residual support = 37.6: * O T HA ASP- 78 - HB2 ASP- 78 2.79 +/- 0.15 99.793% * 99.8154% (1.00 10.00 2.95 37.58) = 100.000% kept HA LEU 80 - HB2 ASP- 78 8.37 +/- 0.37 0.162% * 0.0486% (0.49 1.00 0.02 2.09) = 0.000% HA THR 23 - HB2 ASP- 78 10.89 +/- 0.81 0.035% * 0.0866% (0.87 1.00 0.02 0.02) = 0.000% HB THR 23 - HB2 ASP- 78 13.41 +/- 0.78 0.010% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HA ASP- 105 - HB2 ASP- 78 24.42 +/- 0.43 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 = 2.42, residual support = 37.6: * O T HB3 ASP- 78 - HB2 ASP- 78 1.75 +/- 0.00 99.981% * 99.8720% (1.00 10.00 2.42 37.58) = 100.000% kept QB CYS 50 - HB2 ASP- 78 7.80 +/- 0.69 0.015% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% QE LYS+ 74 - HB2 ASP- 78 10.19 +/- 1.15 0.004% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 ASP- 78 25.46 +/- 0.79 0.000% * 0.0411% (0.41 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 ASP- 78 26.37 +/- 0.95 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 = 37.6: * O T HA ASP- 78 - HB3 ASP- 78 2.93 +/- 0.11 99.626% * 99.8154% (1.00 10.00 2.31 37.58) = 100.000% kept HA LEU 80 - HB3 ASP- 78 7.82 +/- 0.22 0.287% * 0.0486% (0.49 1.00 0.02 2.09) = 0.000% HA THR 23 - HB3 ASP- 78 10.10 +/- 0.79 0.069% * 0.0866% (0.87 1.00 0.02 0.02) = 0.000% HB THR 23 - HB3 ASP- 78 12.55 +/- 0.84 0.018% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HA ASP- 105 - HB3 ASP- 78 25.35 +/- 0.64 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.26 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 = 2.42, residual support = 37.6: * O T HB2 ASP- 78 - HB3 ASP- 78 1.75 +/- 0.00 99.570% * 99.6931% (1.00 10.00 2.42 37.58) = 100.000% kept HB2 ASP- 76 - HB3 ASP- 78 4.79 +/- 0.74 0.430% * 0.0724% (0.73 1.00 0.02 3.25) = 0.000% HB2 ASP- 86 - HB3 ASP- 78 14.62 +/- 0.38 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HB3 ASP- 78 18.61 +/- 0.52 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 ASP- 78 21.61 +/- 1.78 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HB3 ASP- 78 20.92 +/- 1.52 0.000% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HB3 ASP- 78 29.68 +/- 0.57 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 = 4.14, residual support = 53.6: * O T HB2 GLU- 79 - HA GLU- 79 2.80 +/- 0.19 99.985% * 98.4729% (1.00 10.00 4.14 53.63) = 100.000% kept HG2 MET 92 - HA GLU- 79 15.36 +/- 1.42 0.004% * 0.0950% (0.97 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA GLU- 79 14.10 +/- 0.81 0.007% * 0.0597% (0.61 1.00 0.02 0.02) = 0.000% T QB MET 11 - HA GLU- 79 25.55 +/- 3.95 0.001% * 0.2455% (0.25 10.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 79 17.28 +/- 1.13 0.002% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HA GLU- 79 26.40 +/- 0.86 0.000% * 0.9503% (0.97 10.00 0.02 0.02) = 0.000% QG GLU- 114 - HA GLU- 79 22.33 +/- 0.98 0.000% * 0.0976% (0.99 1.00 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 = 3.49, residual support = 53.6: * O T QG GLU- 79 - HA GLU- 79 2.63 +/- 0.18 99.998% * 99.7507% (1.00 10.00 3.49 53.63) = 100.000% kept QG GLN 32 - HA GLU- 79 19.09 +/- 1.10 0.001% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA GLU- 79 20.95 +/- 0.54 0.000% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HA GLU- 79 23.46 +/- 0.66 0.000% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HA GLU- 79 28.54 +/- 0.73 0.000% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA GLU- 79 27.56 +/- 0.79 0.000% * 0.0447% (0.45 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 = 4.14, residual support = 53.6: * O T HA GLU- 79 - HB2 GLU- 79 2.80 +/- 0.19 99.718% * 99.4064% (1.00 10.00 4.14 53.63) = 100.000% kept HB THR 77 - HB2 GLU- 79 7.90 +/- 0.37 0.243% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLU- 79 12.53 +/- 0.79 0.016% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 79 13.13 +/- 0.52 0.011% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLU- 79 14.62 +/- 0.86 0.006% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLU- 79 17.21 +/- 1.03 0.002% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HA MET 11 - HB2 GLU- 79 26.43 +/- 5.00 0.002% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLU- 79 22.21 +/- 1.00 0.000% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 GLU- 79 24.60 +/- 0.84 0.000% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.53 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 = 53.6: * O T QG GLU- 79 - HB2 GLU- 79 2.34 +/- 0.08 99.999% * 99.7507% (1.00 10.00 3.30 53.63) = 100.000% kept QG GLN 32 - HB2 GLU- 79 18.03 +/- 1.27 0.001% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 107 - HB2 GLU- 79 19.16 +/- 0.78 0.000% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HB2 GLU- 79 21.60 +/- 0.97 0.000% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HB2 GLU- 79 25.56 +/- 0.92 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HB2 GLU- 79 26.96 +/- 0.98 0.000% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 937 (4.27, 2.38, 37.37 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.49, residual support = 53.6: * O T HA GLU- 79 - QG GLU- 79 2.63 +/- 0.18 99.877% * 99.4064% (1.00 10.00 3.49 53.63) = 100.000% kept HB THR 77 - QG GLU- 79 8.72 +/- 0.44 0.092% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QG GLU- 79 12.50 +/- 0.73 0.011% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 79 12.62 +/- 0.44 0.009% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG GLU- 79 14.34 +/- 1.14 0.005% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA MET 11 - QG GLU- 79 22.82 +/- 4.58 0.004% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG GLU- 79 16.94 +/- 1.55 0.002% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 79 20.74 +/- 0.87 0.000% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HA THR 39 - QG GLU- 79 22.24 +/- 0.82 0.000% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.19 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 = 53.6: * O T HB2 GLU- 79 - QG GLU- 79 2.34 +/- 0.08 99.986% * 99.5443% (1.00 10.00 3.30 53.63) = 100.000% kept HG3 GLU- 25 - QG GLU- 79 11.33 +/- 1.26 0.010% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HG2 MET 92 - QG GLU- 79 15.02 +/- 1.18 0.002% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - QG GLU- 79 16.22 +/- 1.19 0.001% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% QG GLU- 114 - QG GLU- 79 20.13 +/- 1.14 0.000% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% QB MET 11 - QG GLU- 79 20.60 +/- 3.54 0.001% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QG GLU- 79 21.76 +/- 1.03 0.000% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 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 = 5.48, residual support = 80.5: * T QD1 LEU 80 - HA LEU 80 2.62 +/- 0.56 99.919% * 98.6414% (0.65 10.00 5.48 80.49) = 100.000% kept T QD2 LEU 98 - HA LEU 80 13.26 +/- 0.86 0.011% * 0.9864% (0.65 10.00 0.02 0.02) = 0.000% QD1 LEU 73 - HA LEU 80 9.89 +/- 0.80 0.054% * 0.0520% (0.34 1.00 0.02 0.02) = 0.000% QG2 VAL 41 - HA LEU 80 13.11 +/- 0.74 0.012% * 0.1274% (0.84 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HA LEU 80 18.91 +/- 0.84 0.001% * 0.1408% (0.92 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HA LEU 80 16.82 +/- 0.81 0.003% * 0.0520% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.02 A, kept. Peak 943 (4.81, 1.41, 40.36 ppm): 5 chemical-shift based assignments, quality = 0.995, support = 4.93, residual support = 78.8: * O HA LEU 80 - HB2 LEU 80 2.72 +/- 0.24 90.055% * 80.6384% (1.00 5.01 80.49) = 97.660% kept HA THR 23 - HB2 LEU 80 4.80 +/- 1.34 9.324% * 18.6482% (0.80 1.45 7.20) = 2.338% kept HB THR 23 - HB2 LEU 80 7.20 +/- 1.28 0.330% * 0.3107% (0.97 0.02 7.20) = 0.001% HA ASP- 78 - HB2 LEU 80 7.75 +/- 0.72 0.290% * 0.1567% (0.49 0.02 2.09) = 0.001% HA ASP- 105 - HB2 LEU 80 20.89 +/- 1.21 0.001% * 0.2460% (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 = 4.26, residual support = 80.5: * O T QD1 LEU 80 - HB2 LEU 80 2.49 +/- 0.31 99.882% * 97.5236% (0.65 10.00 4.26 80.49) = 100.000% kept T QG2 VAL 41 - HB2 LEU 80 11.55 +/- 0.66 0.012% * 1.2592% (0.84 10.00 0.02 0.02) = 0.000% T QD2 LEU 98 - HB2 LEU 80 11.76 +/- 0.88 0.011% * 0.9752% (0.65 10.00 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 LEU 80 8.31 +/- 0.73 0.091% * 0.0514% (0.34 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 LEU 80 16.98 +/- 1.08 0.001% * 0.1392% (0.92 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HB2 LEU 80 14.87 +/- 1.06 0.003% * 0.0514% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.03 A, kept. Peak 946 (4.81, 0.56, 25.66 ppm): 10 chemical-shift based assignments, quality = 0.639, support = 5.27, residual support = 76.1: * T HA LEU 80 - QD1 LEU 80 2.62 +/- 0.56 55.245% * 91.4732% (0.65 10.00 5.48 80.49) = 93.968% kept HA THR 23 - QD1 LEU 80 2.85 +/- 0.95 42.427% * 7.6416% (0.52 1.00 2.09 7.20) = 6.029% kept HB THR 23 - QD1 LEU 80 4.83 +/- 0.91 1.588% * 0.0883% (0.62 1.00 0.02 7.20) = 0.003% HA ASP- 78 - QD1 LEU 80 7.10 +/- 0.86 0.624% * 0.0445% (0.31 1.00 0.02 2.09) = 0.001% HA ASP- 105 - QD2 LEU 98 8.44 +/- 0.23 0.097% * 0.0401% (0.28 1.00 0.02 5.86) = 0.000% T HA LEU 80 - QD2 LEU 98 13.26 +/- 0.86 0.006% * 0.5243% (0.37 10.00 0.02 0.02) = 0.000% HB THR 23 - QD2 LEU 98 13.94 +/- 0.55 0.005% * 0.0506% (0.36 1.00 0.02 0.02) = 0.000% HA THR 23 - QD2 LEU 98 13.45 +/- 0.66 0.005% * 0.0420% (0.30 1.00 0.02 0.02) = 0.000% HA ASP- 105 - QD1 LEU 80 17.98 +/- 1.13 0.001% * 0.0699% (0.49 1.00 0.02 0.02) = 0.000% HA ASP- 78 - QD2 LEU 98 16.67 +/- 0.47 0.002% * 0.0255% (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 = 104.5: * O T QB LYS+ 81 - HA LYS+ 81 2.37 +/- 0.06 99.894% * 97.5498% (1.00 10.00 4.97 104.46) = 100.000% kept HB3 GLN 90 - HA LYS+ 81 7.74 +/- 0.51 0.092% * 0.0967% (0.99 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HA LYS+ 81 19.06 +/- 1.42 0.000% * 0.8462% (0.87 10.00 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 81 12.35 +/- 1.96 0.009% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA LYS+ 81 15.60 +/- 0.69 0.001% * 0.0973% (1.00 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LYS+ 81 17.60 +/- 1.05 0.001% * 0.1505% (0.15 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA LYS+ 81 15.65 +/- 0.65 0.001% * 0.0366% (0.38 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 81 17.71 +/- 1.26 0.001% * 0.0708% (0.73 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA LYS+ 81 19.29 +/- 0.71 0.000% * 0.0941% (0.97 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HA LYS+ 81 29.08 +/- 1.45 0.000% * 0.7811% (0.80 10.00 0.02 0.02) = 0.000% HB ILE 103 - HA LYS+ 81 20.59 +/- 0.85 0.000% * 0.0815% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LYS+ 81 22.37 +/- 0.67 0.000% * 0.0875% (0.90 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LYS+ 81 28.06 +/- 0.49 0.000% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA LYS+ 81 23.57 +/- 0.82 0.000% * 0.0132% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA LYS+ 81 29.55 +/- 1.21 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 = 5.1, residual support = 104.5: * O T QG LYS+ 81 - HA LYS+ 81 2.39 +/- 0.09 99.996% * 98.1658% (1.00 10.00 5.10 104.46) = 100.000% kept T HG2 LYS+ 106 - HA LYS+ 81 18.50 +/- 1.31 0.001% * 0.9730% (0.99 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - HA LYS+ 81 21.52 +/- 0.83 0.000% * 0.8199% (0.84 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LYS+ 81 13.74 +/- 1.16 0.003% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 81 21.01 +/- 0.81 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 = 104.5: * T QD LYS+ 81 - HA LYS+ 81 3.76 +/- 0.59 99.904% * 99.7569% (1.00 10.00 3.44 104.46) = 100.000% kept HB VAL 43 - HA LYS+ 81 12.70 +/- 0.62 0.092% * 0.0989% (0.99 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HA LYS+ 81 24.81 +/- 0.71 0.002% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 81 23.91 +/- 0.70 0.002% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.03 A, kept. Peak 953 (3.11, 4.10, 60.05 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 104.5: * T QE LYS+ 81 - HA LYS+ 81 3.51 +/- 0.53 99.967% * 99.9825% (1.00 10.00 3.44 104.46) = 100.000% kept HB3 TRP 49 - HA LYS+ 81 14.04 +/- 0.53 0.033% * 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 = 104.5: * O T HA LYS+ 81 - QB LYS+ 81 2.37 +/- 0.06 99.877% * 98.7606% (1.00 10.00 4.97 104.46) = 100.000% kept T HA ARG+ 54 - HB3 PRO 52 7.46 +/- 0.29 0.108% * 0.0733% (0.07 10.00 0.02 0.02) = 0.000% T HA ARG+ 54 - QB LYS+ 81 18.45 +/- 0.96 0.000% * 0.6389% (0.65 10.00 0.02 0.02) = 0.000% T HA LEU 115 - HB3 PRO 52 11.31 +/- 1.40 0.011% * 0.0175% (0.02 10.00 0.02 0.02) = 0.000% T HA LYS+ 81 - HB3 PRO 52 17.60 +/- 1.05 0.001% * 0.1133% (0.11 10.00 0.02 0.02) = 0.000% HA ASN 28 - QB LYS+ 81 14.04 +/- 0.58 0.002% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% T HA LEU 115 - QB LYS+ 81 21.29 +/- 0.67 0.000% * 0.1524% (0.15 10.00 0.02 0.02) = 0.000% HA GLU- 36 - QB LYS+ 81 24.75 +/- 0.53 0.000% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% T HA LYS+ 66 - HB3 PRO 52 22.12 +/- 1.21 0.000% * 0.0175% (0.02 10.00 0.02 0.02) = 0.000% HA ALA 124 - QB LYS+ 81 31.42 +/- 0.98 0.000% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QB LYS+ 81 27.51 +/- 0.37 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB3 PRO 52 26.58 +/- 1.40 0.000% * 0.0087% (0.09 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB3 PRO 52 33.02 +/- 1.23 0.000% * 0.0111% (0.11 1.00 0.02 0.02) = 0.000% HA ASN 28 - HB3 PRO 52 24.83 +/- 1.05 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 = 5.13, residual support = 104.5: * O T QG LYS+ 81 - QB LYS+ 81 2.10 +/- 0.03 99.971% * 97.8497% (1.00 10.00 5.13 104.46) = 100.000% kept T HG2 LYS+ 106 - QB LYS+ 81 18.57 +/- 1.13 0.000% * 0.9698% (0.99 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QB LYS+ 81 20.59 +/- 0.73 0.000% * 0.8173% (0.84 10.00 0.02 0.02) = 0.000% T QG LYS+ 81 - HB3 PRO 52 16.22 +/- 1.00 0.001% * 0.1122% (0.11 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB3 PRO 52 8.84 +/- 1.11 0.023% * 0.0022% (0.02 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 106 - HB3 PRO 52 16.65 +/- 1.28 0.000% * 0.1113% (0.11 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 81 14.22 +/- 0.95 0.001% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB3 PRO 52 12.39 +/- 1.01 0.003% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 81 20.85 +/- 0.75 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - HB3 PRO 52 27.30 +/- 1.52 0.000% * 0.0938% (0.10 10.00 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 = 104.5: * O T QD LYS+ 81 - QB LYS+ 81 2.32 +/- 0.10 99.995% * 99.6151% (1.00 10.00 3.74 104.46) = 100.000% kept HB VAL 43 - QB LYS+ 81 13.47 +/- 0.54 0.003% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% T QD LYS+ 81 - HB3 PRO 52 16.73 +/- 1.38 0.001% * 0.1143% (0.11 10.00 0.02 0.02) = 0.000% HB VAL 43 - HB3 PRO 52 16.23 +/- 1.35 0.001% * 0.0113% (0.11 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QB LYS+ 81 24.11 +/- 0.62 0.000% * 0.0994% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QB LYS+ 81 22.96 +/- 0.54 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB3 PRO 52 24.81 +/- 1.64 0.000% * 0.0114% (0.11 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HB3 PRO 52 22.67 +/- 1.42 0.000% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 958 (3.11, 1.87, 32.96 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 104.5: * QE LYS+ 81 - QB LYS+ 81 2.25 +/- 0.50 99.950% * 99.8347% (1.00 3.74 104.46) = 100.000% kept HB3 TRP 49 - QB LYS+ 81 13.45 +/- 0.53 0.005% * 0.0934% (0.18 0.02 0.02) = 0.000% HB3 TRP 49 - HB3 PRO 52 9.77 +/- 1.19 0.042% * 0.0107% (0.02 0.02 1.89) = 0.000% QE LYS+ 81 - HB3 PRO 52 16.28 +/- 1.66 0.002% * 0.0612% (0.11 0.02 0.02) = 0.000% Distance limit 4.73 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 = 5.1, residual support = 104.5: * O T HA LYS+ 81 - QG LYS+ 81 2.39 +/- 0.09 99.865% * 98.8267% (1.00 10.00 5.10 104.46) = 100.000% kept HA GLU- 36 - HG2 LYS+ 33 8.23 +/- 0.58 0.072% * 0.0464% (0.47 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG2 LYS+ 33 9.13 +/- 0.39 0.033% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% T HA LYS+ 81 - HG2 LYS+ 106 18.50 +/- 1.31 0.001% * 0.2174% (0.22 10.00 0.02 0.02) = 0.000% T HA LYS+ 81 - HG2 LYS+ 33 21.52 +/- 0.83 0.000% * 0.4732% (0.48 10.00 0.02 0.02) = 0.000% HA LEU 115 - HG2 LYS+ 106 9.89 +/- 0.66 0.022% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QG LYS+ 81 16.66 +/- 0.96 0.001% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HA ASN 28 - QG LYS+ 81 14.34 +/- 0.49 0.002% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG2 LYS+ 33 20.48 +/- 2.19 0.000% * 0.0362% (0.37 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QG LYS+ 81 24.93 +/- 0.42 0.000% * 0.0969% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG2 LYS+ 106 19.10 +/- 1.09 0.000% * 0.0166% (0.17 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HG2 LYS+ 33 17.56 +/- 1.16 0.001% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG2 LYS+ 106 21.87 +/- 1.41 0.000% * 0.0213% (0.22 1.00 0.02 0.02) = 0.000% HA LEU 115 - QG LYS+ 81 20.43 +/- 0.79 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HG2 LYS+ 106 20.36 +/- 0.90 0.000% * 0.0141% (0.14 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG2 LYS+ 106 16.82 +/- 1.48 0.001% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HG2 LYS+ 33 25.39 +/- 1.41 0.000% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 124 - QG LYS+ 81 30.74 +/- 1.02 0.000% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HA LEU 115 - HG2 LYS+ 33 21.81 +/- 1.38 0.000% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QG LYS+ 81 26.29 +/- 0.40 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HG2 LYS+ 106 20.72 +/- 1.08 0.000% * 0.0034% (0.03 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 = 0.813, support = 5.26, residual support = 118.2: * O T QB LYS+ 81 - QG LYS+ 81 2.10 +/- 0.03 44.016% * 57.8388% (1.00 10.00 5.13 104.46) = 69.365% kept O T QB LYS+ 33 - HG2 LYS+ 33 2.25 +/- 0.07 29.751% * 26.7248% (0.46 10.00 5.67 155.75) = 21.663% kept O T QB LYS+ 106 - HG2 LYS+ 106 2.30 +/- 0.10 25.930% * 12.6979% (0.22 10.00 5.33 133.97) = 8.971% kept HB3 GLN 90 - QG LYS+ 81 7.75 +/- 0.76 0.022% * 0.0573% (0.99 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 106 6.02 +/- 0.84 0.111% * 0.0106% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 33 6.10 +/- 0.61 0.089% * 0.0104% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 106 6.31 +/- 0.49 0.071% * 0.0114% (0.20 1.00 0.02 19.49) = 0.000% T QB LYS+ 106 - QG LYS+ 81 15.72 +/- 0.67 0.000% * 0.5771% (1.00 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - QG LYS+ 81 18.18 +/- 0.64 0.000% * 0.5582% (0.97 10.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HG2 LYS+ 33 17.62 +/- 1.35 0.000% * 0.2763% (0.48 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 33 11.28 +/- 1.24 0.002% * 0.0157% (0.27 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QG LYS+ 81 12.12 +/- 1.81 0.002% * 0.0144% (0.25 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - QG LYS+ 81 16.22 +/- 1.00 0.000% * 0.0892% (0.15 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG2 LYS+ 106 17.94 +/- 1.36 0.000% * 0.1228% (0.21 10.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 33 20.59 +/- 0.73 0.000% * 0.2769% (0.48 10.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 106 18.57 +/- 1.13 0.000% * 0.1273% (0.22 10.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG LYS+ 81 16.80 +/- 1.36 0.000% * 0.0502% (0.87 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 33 14.75 +/- 1.20 0.000% * 0.0222% (0.38 1.00 0.02 0.02) = 0.000% HB ILE 56 - QG LYS+ 81 16.49 +/- 1.22 0.000% * 0.0420% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG LYS+ 81 15.01 +/- 0.54 0.000% * 0.0217% (0.38 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HG2 LYS+ 106 16.65 +/- 1.28 0.000% * 0.0196% (0.03 10.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 106 14.77 +/- 0.74 0.000% * 0.0092% (0.16 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 33 18.45 +/- 1.61 0.000% * 0.0248% (0.43 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 106 13.07 +/- 0.87 0.001% * 0.0032% (0.05 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 33 18.35 +/- 1.36 0.000% * 0.0231% (0.40 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG LYS+ 81 20.62 +/- 0.79 0.000% * 0.0483% (0.84 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 106 17.31 +/- 1.05 0.000% * 0.0126% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG LYS+ 81 21.83 +/- 0.68 0.000% * 0.0519% (0.90 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 106 17.33 +/- 1.45 0.000% * 0.0048% (0.08 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 106 20.51 +/- 2.66 0.000% * 0.0102% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 106 18.51 +/- 1.02 0.000% * 0.0072% (0.12 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG LYS+ 81 27.00 +/- 1.12 0.000% * 0.0463% (0.80 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 33 23.60 +/- 1.13 0.000% * 0.0201% (0.35 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 106 21.72 +/- 0.98 0.000% * 0.0110% (0.19 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HG2 LYS+ 33 27.30 +/- 1.52 0.000% * 0.0427% (0.07 10.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 LYS+ 106 16.89 +/- 0.78 0.000% * 0.0020% (0.03 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG LYS+ 81 26.75 +/- 0.41 0.000% * 0.0327% (0.57 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG LYS+ 81 21.49 +/- 0.78 0.000% * 0.0078% (0.14 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 33 26.73 +/- 0.75 0.000% * 0.0274% (0.47 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 33 27.14 +/- 1.71 0.000% * 0.0240% (0.42 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 LYS+ 33 21.35 +/- 1.68 0.000% * 0.0043% (0.07 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 106 19.29 +/- 0.87 0.000% * 0.0017% (0.03 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 33 25.10 +/- 1.48 0.000% * 0.0069% (0.12 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 33 22.84 +/- 1.09 0.000% * 0.0037% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 123 - QG LYS+ 81 27.67 +/- 1.14 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 = 3.96, residual support = 104.5: * O T QD LYS+ 81 - QG LYS+ 81 2.05 +/- 0.03 99.957% * 98.8994% (1.00 10.00 3.96 104.46) = 100.000% kept HB VAL 43 - HG2 LYS+ 106 9.15 +/- 1.64 0.033% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HB VAL 43 - QG LYS+ 81 13.10 +/- 0.61 0.002% * 0.0980% (0.99 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HG2 LYS+ 106 11.20 +/- 0.78 0.004% * 0.0217% (0.22 1.00 0.02 0.02) = 0.000% HB VAL 43 - HG2 LYS+ 33 13.12 +/- 1.18 0.002% * 0.0469% (0.47 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HG2 LYS+ 33 14.35 +/- 1.65 0.001% * 0.0472% (0.48 1.00 0.02 0.02) = 0.000% T QD LYS+ 81 - HG2 LYS+ 33 21.87 +/- 0.82 0.000% * 0.4735% (0.48 10.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG2 LYS+ 33 13.58 +/- 1.28 0.001% * 0.0212% (0.21 1.00 0.02 0.02) = 0.000% T QD LYS+ 81 - HG2 LYS+ 106 19.82 +/- 1.35 0.000% * 0.2176% (0.22 10.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QG LYS+ 81 24.07 +/- 0.69 0.000% * 0.0987% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG LYS+ 81 21.55 +/- 0.58 0.000% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG2 LYS+ 106 23.51 +/- 1.36 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 = 3.96, residual support = 104.5: * O QE LYS+ 81 - QG LYS+ 81 2.29 +/- 0.08 99.994% * 99.4996% (1.00 3.96 104.46) = 100.000% kept HB3 TRP 49 - QG LYS+ 81 11.93 +/- 0.57 0.005% * 0.0880% (0.18 0.02 0.02) = 0.000% QE LYS+ 81 - HG2 LYS+ 106 19.18 +/- 1.28 0.000% * 0.1105% (0.22 0.02 0.02) = 0.000% QE LYS+ 81 - HG2 LYS+ 33 22.06 +/- 1.00 0.000% * 0.2404% (0.48 0.02 0.02) = 0.000% HB3 TRP 49 - HG2 LYS+ 106 22.52 +/- 0.98 0.000% * 0.0194% (0.04 0.02 0.02) = 0.000% HB3 TRP 49 - HG2 LYS+ 33 29.76 +/- 1.06 0.000% * 0.0421% (0.08 0.02 0.02) = 0.000% Distance limit 3.89 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 = 104.5: * T HA LYS+ 81 - QD LYS+ 81 3.76 +/- 0.59 99.957% * 99.7133% (1.00 10.00 3.44 104.46) = 100.000% kept HA ARG+ 54 - QD LYS+ 81 17.29 +/- 1.01 0.015% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA ASN 28 - QD LYS+ 81 15.91 +/- 0.66 0.023% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QD LYS+ 81 26.52 +/- 0.64 0.001% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% HA LEU 115 - QD LYS+ 81 21.60 +/- 0.97 0.003% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 124 - QD LYS+ 81 32.22 +/- 0.99 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QD LYS+ 81 27.72 +/- 0.60 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.01 A, kept. Peak 965 (1.87, 1.77, 29.62 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 104.5: * O T QB LYS+ 81 - QD LYS+ 81 2.32 +/- 0.10 99.866% * 98.9997% (1.00 10.00 3.74 104.46) = 100.000% kept HB3 GLN 90 - QD LYS+ 81 7.83 +/- 1.08 0.122% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 81 12.76 +/- 1.81 0.007% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - QD LYS+ 81 16.73 +/- 1.38 0.001% * 0.1528% (0.15 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 81 16.82 +/- 0.97 0.001% * 0.0988% (1.00 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 81 17.28 +/- 1.58 0.001% * 0.0859% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 81 17.36 +/- 1.30 0.001% * 0.0719% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 81 16.66 +/- 0.71 0.001% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 81 19.64 +/- 0.73 0.000% * 0.0955% (0.97 1.00 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 81 21.94 +/- 1.07 0.000% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 81 23.20 +/- 0.87 0.000% * 0.0888% (0.90 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 81 28.54 +/- 1.38 0.000% * 0.0793% (0.80 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD LYS+ 81 28.36 +/- 0.64 0.000% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 81 22.53 +/- 0.89 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 123 - QD LYS+ 81 29.03 +/- 0.94 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.01 A, kept. Peak 966 (1.56, 1.77, 29.62 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.96, residual support = 104.5: * O T QG LYS+ 81 - QD LYS+ 81 2.05 +/- 0.03 99.999% * 98.1658% (1.00 10.00 3.96 104.46) = 100.000% kept T HG2 LYS+ 106 - QD LYS+ 81 19.82 +/- 1.35 0.000% * 0.9730% (0.99 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QD LYS+ 81 21.87 +/- 0.82 0.000% * 0.8199% (0.84 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD LYS+ 81 13.95 +/- 1.00 0.001% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 81 20.98 +/- 1.16 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 = 104.5: * O QE LYS+ 81 - QD LYS+ 81 2.10 +/- 0.02 99.996% * 99.8834% (1.00 3.00 104.46) = 100.000% kept HB3 TRP 49 - QD LYS+ 81 11.69 +/- 0.70 0.004% * 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 = 104.5: * T HA LYS+ 81 - QE LYS+ 81 3.51 +/- 0.53 99.971% * 99.7133% (1.00 10.00 3.44 104.46) = 100.000% kept HA ARG+ 54 - QE LYS+ 81 17.21 +/- 1.37 0.008% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA ASN 28 - QE LYS+ 81 15.95 +/- 0.80 0.016% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QE LYS+ 81 26.56 +/- 0.86 0.001% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% HA LEU 115 - QE LYS+ 81 21.11 +/- 0.95 0.003% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 124 - QE LYS+ 81 31.95 +/- 1.02 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QE LYS+ 81 27.68 +/- 0.96 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.05 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 = 34.8: * O T HB2 SER 82 - HA SER 82 2.73 +/- 0.11 98.556% * 97.1708% (0.95 10.00 2.96 34.75) = 99.999% kept HA GLU- 29 - HA GLU- 25 5.83 +/- 0.30 1.128% * 0.0289% (0.28 1.00 0.02 0.23) = 0.000% T HB2 SER 82 - HA GLU- 25 9.04 +/- 0.83 0.096% * 0.3148% (0.31 10.00 0.02 0.02) = 0.000% HA ALA 88 - HA SER 82 7.96 +/- 0.17 0.164% * 0.0785% (0.76 1.00 0.02 0.02) = 0.000% T HA SER 48 - HA SER 82 16.26 +/- 0.79 0.002% * 0.9717% (0.95 10.00 0.02 0.02) = 0.000% HA GLN 32 - HA GLU- 25 10.42 +/- 0.41 0.034% * 0.0242% (0.24 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA GLU- 25 12.80 +/- 0.48 0.010% * 0.0242% (0.24 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HA SER 82 16.41 +/- 0.62 0.002% * 0.0891% (0.87 1.00 0.02 0.02) = 0.000% T HA SER 48 - HA GLU- 25 21.13 +/- 0.87 0.000% * 0.3148% (0.31 10.00 0.02 0.02) = 0.000% T HA VAL 70 - HA GLU- 25 19.49 +/- 0.43 0.001% * 0.1368% (0.13 10.00 0.02 0.02) = 0.000% T HA VAL 70 - HA SER 82 24.89 +/- 0.55 0.000% * 0.4223% (0.41 10.00 0.02 0.02) = 0.000% HA GLN 32 - HA SER 82 18.98 +/- 0.66 0.001% * 0.0746% (0.73 1.00 0.02 0.02) = 0.000% HA VAL 18 - HA GLU- 25 17.08 +/- 0.44 0.002% * 0.0298% (0.29 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HA SER 82 19.90 +/- 1.04 0.001% * 0.0540% (0.53 1.00 0.02 0.02) = 0.000% HA VAL 18 - HA SER 82 21.65 +/- 0.39 0.000% * 0.0921% (0.90 1.00 0.02 0.02) = 0.000% HA ALA 88 - HA GLU- 25 17.60 +/- 0.56 0.001% * 0.0254% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA SER 82 22.21 +/- 0.71 0.000% * 0.0746% (0.73 1.00 0.02 0.02) = 0.000% HA GLN 116 - HA SER 82 28.07 +/- 0.69 0.000% * 0.0422% (0.41 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HA GLU- 25 25.70 +/- 1.01 0.000% * 0.0175% (0.17 1.00 0.02 0.02) = 0.000% HA GLN 116 - HA GLU- 25 28.79 +/- 0.66 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 = 34.8: * O T HB3 SER 82 - HA SER 82 2.95 +/- 0.14 99.634% * 98.8194% (1.00 10.00 2.00 34.75) = 99.999% kept T HB3 SER 82 - HA GLU- 25 8.80 +/- 0.75 0.169% * 0.3201% (0.32 10.00 0.02 0.02) = 0.001% HA ILE 89 - HA SER 82 10.33 +/- 0.30 0.056% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA GLU- 25 9.06 +/- 0.25 0.124% * 0.0181% (0.18 1.00 0.02 0.02) = 0.000% T HB2 CYS 53 - HA SER 82 19.17 +/- 0.70 0.001% * 0.1956% (0.20 10.00 0.02 0.02) = 0.000% HA GLN 30 - HA SER 82 18.09 +/- 0.73 0.002% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% HB THR 39 - HA GLU- 25 16.72 +/- 0.45 0.003% * 0.0267% (0.27 1.00 0.02 0.02) = 0.000% QB SER 13 - HA GLU- 25 19.10 +/- 3.13 0.003% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HA GLU- 25 16.90 +/- 0.41 0.003% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HA SER 82 21.10 +/- 1.21 0.001% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA GLU- 25 18.29 +/- 0.53 0.002% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB THR 39 - HA SER 82 23.76 +/- 0.58 0.000% * 0.0825% (0.84 1.00 0.02 0.02) = 0.000% T HB2 CYS 53 - HA GLU- 25 23.27 +/- 0.75 0.000% * 0.0634% (0.06 10.00 0.02 0.02) = 0.000% QB SER 13 - HA SER 82 26.66 +/- 2.57 0.000% * 0.0857% (0.87 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HA SER 82 25.25 +/- 0.52 0.000% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 82 24.76 +/- 0.70 0.000% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HA GLU- 25 27.28 +/- 1.02 0.000% * 0.0207% (0.21 1.00 0.02 0.02) = 0.000% HB THR 118 - HA GLU- 25 25.96 +/- 0.53 0.000% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 3.21 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 = 34.8: * O T HA SER 82 - HB2 SER 82 2.73 +/- 0.11 99.804% * 97.8439% (0.95 10.00 2.96 34.75) = 99.999% kept T HA GLU- 25 - HB2 SER 82 9.04 +/- 0.83 0.098% * 0.5935% (0.57 10.00 0.02 0.02) = 0.001% T HA SER 82 - HA SER 48 16.26 +/- 0.79 0.002% * 0.5372% (0.52 10.00 0.02 0.02) = 0.000% HA CYS 53 - HA SER 48 9.59 +/- 0.95 0.069% * 0.0094% (0.09 1.00 0.02 0.02) = 0.000% T HA GLU- 25 - HA SER 48 21.13 +/- 0.87 0.000% * 0.3259% (0.32 10.00 0.02 0.02) = 0.000% T HA GLU- 25 - HA VAL 70 19.49 +/- 0.43 0.001% * 0.2061% (0.20 10.00 0.02 0.02) = 0.000% HA ILE 19 - HA VAL 70 12.52 +/- 0.47 0.011% * 0.0128% (0.12 1.00 0.02 0.02) = 0.000% HA ASP- 62 - HA VAL 70 12.89 +/- 0.41 0.009% * 0.0094% (0.09 1.00 0.02 0.02) = 0.000% T HA SER 82 - HA VAL 70 24.89 +/- 0.55 0.000% * 0.3397% (0.33 10.00 0.02 0.02) = 0.000% HA ILE 19 - HB2 SER 82 18.57 +/- 0.65 0.001% * 0.0367% (0.36 1.00 0.02 0.02) = 0.000% HA ILE 19 - HA SER 48 17.06 +/- 0.71 0.002% * 0.0202% (0.19 1.00 0.02 0.02) = 0.000% HA ASP- 62 - HA SER 48 20.02 +/- 0.81 0.001% * 0.0149% (0.14 1.00 0.02 0.02) = 0.000% HA CYS 53 - HB2 SER 82 20.73 +/- 0.85 0.001% * 0.0171% (0.17 1.00 0.02 0.02) = 0.000% HA CYS 53 - HA VAL 70 20.56 +/- 0.90 0.001% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% HA ASP- 62 - HB2 SER 82 27.26 +/- 0.76 0.000% * 0.0272% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 2.91 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 = 34.8: * O T HB3 SER 82 - HB2 SER 82 1.75 +/- 0.00 99.653% * 96.7159% (0.95 10.00 2.38 34.75) = 100.000% kept HB THR 39 - HA VAL 70 4.74 +/- 0.41 0.294% * 0.0281% (0.27 1.00 0.02 0.02) = 0.000% T HB3 SER 37 - HA VAL 70 7.77 +/- 0.53 0.014% * 0.2307% (0.23 10.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA SER 48 9.68 +/- 0.59 0.004% * 0.3435% (0.34 10.00 0.02 0.02) = 0.000% HB2 CYS 53 - HA SER 48 7.11 +/- 0.94 0.031% * 0.0105% (0.10 1.00 0.02 0.02) = 0.000% T QB SER 13 - HA VAL 70 14.46 +/- 2.36 0.001% * 0.2913% (0.28 10.00 0.02 0.02) = 0.000% T HB3 SER 82 - HA SER 48 16.33 +/- 0.87 0.000% * 0.5310% (0.52 10.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 SER 82 11.87 +/- 0.30 0.001% * 0.0664% (0.65 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA VAL 70 11.54 +/- 0.55 0.001% * 0.0190% (0.19 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 48 13.74 +/- 0.31 0.000% * 0.0365% (0.36 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HB2 SER 82 22.44 +/- 1.07 0.000% * 0.6257% (0.61 10.00 0.02 0.02) = 0.000% HA GLN 30 - HB2 SER 82 15.98 +/- 0.95 0.000% * 0.0548% (0.54 1.00 0.02 0.02) = 0.000% T HB3 SER 82 - HA VAL 70 23.32 +/- 0.71 0.000% * 0.3358% (0.33 10.00 0.02 0.02) = 0.000% HB THR 118 - HA VAL 70 14.30 +/- 0.76 0.000% * 0.0104% (0.10 1.00 0.02 0.02) = 0.000% HB THR 39 - HB2 SER 82 22.04 +/- 0.98 0.000% * 0.0808% (0.79 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA VAL 70 26.33 +/- 0.90 0.000% * 0.2172% (0.21 10.00 0.02 0.02) = 0.000% QB SER 13 - HB2 SER 82 25.03 +/- 2.69 0.000% * 0.0839% (0.82 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB2 SER 82 23.29 +/- 0.86 0.000% * 0.0664% (0.65 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 SER 82 19.97 +/- 0.80 0.000% * 0.0191% (0.19 1.00 0.02 0.02) = 0.000% QB SER 13 - HA SER 48 24.61 +/- 2.05 0.000% * 0.0461% (0.45 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA SER 48 22.60 +/- 0.89 0.000% * 0.0301% (0.29 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA VAL 70 22.52 +/- 0.85 0.000% * 0.0231% (0.23 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 48 21.63 +/- 0.65 0.000% * 0.0164% (0.16 1.00 0.02 0.02) = 0.000% HB THR 118 - HB2 SER 82 24.83 +/- 0.98 0.000% * 0.0299% (0.29 1.00 0.02 0.02) = 0.000% HB THR 39 - HA SER 48 26.68 +/- 0.43 0.000% * 0.0444% (0.43 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HA VAL 70 21.95 +/- 1.01 0.000% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HA SER 48 29.05 +/- 0.62 0.000% * 0.0365% (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 980 (4.20, 3.85, 61.93 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 34.8: * O T HA SER 82 - HB3 SER 82 2.95 +/- 0.14 99.827% * 99.1601% (1.00 10.00 2.00 34.75) = 99.999% kept T HA GLU- 25 - HB3 SER 82 8.80 +/- 0.75 0.169% * 0.6014% (0.61 10.00 0.02 0.02) = 0.001% T HA CYS 53 - HB3 SER 82 20.17 +/- 0.95 0.001% * 0.1737% (0.18 10.00 0.02 0.02) = 0.000% HA ILE 19 - HB3 SER 82 17.85 +/- 0.71 0.002% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 62 - HB3 SER 82 26.70 +/- 0.82 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.14 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 = 34.8: * O T HB2 SER 82 - HB3 SER 82 1.75 +/- 0.00 99.997% * 97.6038% (0.95 10.00 2.38 34.75) = 100.000% kept HA ALA 88 - HB3 SER 82 10.24 +/- 0.25 0.003% * 0.0789% (0.76 1.00 0.02 0.02) = 0.000% T HA SER 48 - HB3 SER 82 16.33 +/- 0.87 0.000% * 0.9760% (0.95 10.00 0.02 0.02) = 0.000% HA GLU- 29 - HB3 SER 82 13.87 +/- 0.81 0.000% * 0.0895% (0.87 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HB3 SER 82 20.61 +/- 1.16 0.000% * 0.5429% (0.53 10.00 0.02 0.02) = 0.000% HA GLN 32 - HB3 SER 82 16.91 +/- 0.74 0.000% * 0.0749% (0.73 1.00 0.02 0.02) = 0.000% T HA VAL 70 - HB3 SER 82 23.32 +/- 0.71 0.000% * 0.4242% (0.41 10.00 0.02 0.02) = 0.000% HA VAL 18 - HB3 SER 82 19.86 +/- 0.65 0.000% * 0.0925% (0.90 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB3 SER 82 19.92 +/- 0.88 0.000% * 0.0749% (0.73 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB3 SER 82 27.83 +/- 0.90 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 = 87.0: * O T HB VAL 83 - HA VAL 83 2.75 +/- 0.25 99.984% * 96.5761% (0.90 10.00 3.97 87.00) = 100.000% kept T HD2 LYS+ 74 - HA VAL 83 14.50 +/- 0.94 0.006% * 0.8230% (0.76 10.00 0.02 0.02) = 0.000% T QB ALA 57 - HA VAL 83 17.10 +/- 0.64 0.002% * 0.4828% (0.45 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA VAL 83 21.50 +/- 0.62 0.001% * 0.8230% (0.76 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA VAL 83 23.56 +/- 0.95 0.000% * 1.0187% (0.95 10.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA VAL 83 17.32 +/- 1.35 0.002% * 0.0404% (0.38 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HA VAL 83 16.80 +/- 0.98 0.002% * 0.0213% (0.20 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA VAL 83 17.01 +/- 0.37 0.002% * 0.0240% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA VAL 83 23.39 +/- 0.93 0.000% * 0.1039% (0.97 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA VAL 83 23.77 +/- 0.90 0.000% * 0.0443% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA VAL 83 27.93 +/- 0.93 0.000% * 0.0213% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA VAL 83 28.71 +/- 1.08 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 = 4.15, residual support = 87.0: * O T QG1 VAL 83 - HA VAL 83 2.24 +/- 0.18 98.602% * 99.5865% (0.87 10.00 4.15 87.00) = 99.999% kept QD2 LEU 80 - HA VAL 83 4.80 +/- 0.78 1.285% * 0.0919% (0.80 1.00 0.02 0.02) = 0.001% QG2 ILE 89 - HA VAL 83 7.30 +/- 0.16 0.089% * 0.0286% (0.25 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HA VAL 83 9.50 +/- 0.68 0.022% * 0.0472% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HA VAL 83 17.80 +/- 0.88 0.001% * 0.1108% (0.97 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HA VAL 83 15.89 +/- 0.62 0.001% * 0.0472% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HA VAL 83 18.65 +/- 0.42 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 = 4.48, residual support = 87.0: * O T QG2 VAL 83 - HA VAL 83 2.90 +/- 0.27 99.049% * 99.8380% (1.00 10.00 4.48 87.00) = 99.999% kept QD1 ILE 89 - HA VAL 83 6.75 +/- 0.51 0.774% * 0.0895% (0.90 1.00 0.02 0.02) = 0.001% QD2 LEU 31 - HA VAL 83 8.75 +/- 0.91 0.177% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.07 A, kept. Peak 987 (3.81, 1.66, 32.03 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 3.97, residual support = 87.0: * O T HA VAL 83 - HB VAL 83 2.75 +/- 0.25 99.994% * 97.8171% (0.90 10.00 3.97 87.00) = 100.000% kept T HA GLU- 100 - HB VAL 83 18.68 +/- 1.16 0.001% * 0.9760% (0.89 10.00 0.02 0.02) = 0.000% T HD2 PRO 58 - HB VAL 83 20.26 +/- 0.91 0.001% * 0.9695% (0.89 10.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB VAL 83 16.13 +/- 0.84 0.003% * 0.0439% (0.40 1.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HB VAL 83 20.18 +/- 0.88 0.001% * 0.1936% (0.18 10.00 0.02 0.02) = 0.000% Distance limit 3.79 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 = 0.771, support = 4.22, residual support = 86.3: * O T QG1 VAL 83 - HB VAL 83 2.13 +/- 0.01 73.093% * 97.4496% (0.78 10.00 4.25 87.00) = 99.166% kept QD2 LEU 80 - HB VAL 83 3.21 +/- 1.25 26.791% * 2.2357% (0.72 1.00 0.50 0.02) = 0.834% QG2 ILE 89 - HB VAL 83 6.68 +/- 0.32 0.083% * 0.0280% (0.22 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HB VAL 83 8.12 +/- 0.76 0.031% * 0.0462% (0.37 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HB VAL 83 14.58 +/- 0.91 0.001% * 0.0462% (0.37 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HB VAL 83 17.46 +/- 1.44 0.000% * 0.1084% (0.87 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB VAL 83 17.39 +/- 0.71 0.000% * 0.0859% (0.69 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 = 4.54, residual support = 87.0: * O T QG2 VAL 83 - HB VAL 83 2.13 +/- 0.01 99.801% * 99.8380% (0.90 10.00 4.54 87.00) = 100.000% kept QD1 ILE 89 - HB VAL 83 6.61 +/- 0.70 0.153% * 0.0895% (0.80 1.00 0.02 0.02) = 0.000% QD2 LEU 31 - HB VAL 83 7.94 +/- 0.82 0.046% * 0.0725% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.97 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 = 4.15, residual support = 87.0: * O T HA VAL 83 - QG1 VAL 83 2.24 +/- 0.18 99.996% * 99.7372% (0.87 10.00 4.15 87.00) = 100.000% kept HA GLU- 100 - QG1 VAL 83 14.62 +/- 0.58 0.001% * 0.0995% (0.87 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - QG1 VAL 83 14.59 +/- 0.69 0.002% * 0.0447% (0.39 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - QG1 VAL 83 17.69 +/- 0.59 0.000% * 0.0989% (0.86 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - QG1 VAL 83 15.77 +/- 0.49 0.001% * 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 = 4.25, residual support = 87.0: * O T HB VAL 83 - QG1 VAL 83 2.13 +/- 0.01 99.984% * 99.3915% (0.78 10.00 4.25 87.00) = 100.000% kept HD2 LYS+ 74 - QG1 VAL 83 10.60 +/- 0.80 0.007% * 0.0847% (0.66 1.00 0.02 0.02) = 0.000% QB ALA 57 - QG1 VAL 83 13.42 +/- 0.57 0.002% * 0.0497% (0.39 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - QG1 VAL 83 12.16 +/- 0.75 0.003% * 0.0219% (0.17 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QG1 VAL 83 14.29 +/- 1.08 0.001% * 0.0416% (0.33 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QG1 VAL 83 16.74 +/- 0.51 0.000% * 0.0847% (0.66 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QG1 VAL 83 14.10 +/- 0.43 0.001% * 0.0247% (0.19 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - QG1 VAL 83 18.08 +/- 0.87 0.000% * 0.1048% (0.82 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QG1 VAL 83 18.91 +/- 0.61 0.000% * 0.1070% (0.84 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QG1 VAL 83 20.22 +/- 0.61 0.000% * 0.0456% (0.36 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QG1 VAL 83 22.29 +/- 0.67 0.000% * 0.0219% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - QG1 VAL 83 22.88 +/- 0.86 0.000% * 0.0219% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 2.86 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 = 4.74, residual support = 87.0: * O T QG2 VAL 83 - QG1 VAL 83 2.06 +/- 0.04 99.499% * 99.0399% (0.87 10.00 4.74 87.00) = 99.998% kept T QD1 ILE 89 - QG1 VAL 83 6.28 +/- 0.81 0.167% * 0.8882% (0.78 10.00 0.02 0.02) = 0.002% QD2 LEU 31 - QG1 VAL 83 5.75 +/- 0.72 0.335% * 0.0719% (0.63 1.00 0.02 0.02) = 0.000% Distance limit 2.52 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 = 4.48, residual support = 87.0: * O T HA VAL 83 - QG2 VAL 83 2.90 +/- 0.27 99.966% * 99.7372% (1.00 10.00 4.48 87.00) = 100.000% kept HB2 CYS 53 - QG2 VAL 83 12.45 +/- 0.68 0.021% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HA GLU- 100 - QG2 VAL 83 15.21 +/- 0.72 0.005% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - QG2 VAL 83 15.82 +/- 0.53 0.004% * 0.0989% (0.99 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - QG2 VAL 83 16.51 +/- 0.67 0.003% * 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 = 4.54, residual support = 87.0: * O T HB VAL 83 - QG2 VAL 83 2.13 +/- 0.01 99.971% * 99.3915% (0.90 10.00 4.54 87.00) = 100.000% kept HD2 LYS+ 74 - QG2 VAL 83 9.30 +/- 0.82 0.018% * 0.0847% (0.76 1.00 0.02 0.02) = 0.000% QB ALA 57 - QG2 VAL 83 11.92 +/- 0.49 0.003% * 0.0497% (0.45 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QG2 VAL 83 11.79 +/- 0.51 0.004% * 0.0247% (0.22 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QG2 VAL 83 14.43 +/- 1.20 0.001% * 0.0416% (0.38 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - QG2 VAL 83 13.07 +/- 0.73 0.002% * 0.0219% (0.20 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - QG2 VAL 83 17.29 +/- 0.73 0.000% * 0.1048% (0.95 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QG2 VAL 83 17.70 +/- 0.73 0.000% * 0.1070% (0.97 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QG2 VAL 83 17.48 +/- 0.73 0.000% * 0.0847% (0.76 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QG2 VAL 83 18.03 +/- 0.63 0.000% * 0.0456% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QG2 VAL 83 21.20 +/- 0.79 0.000% * 0.0219% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - QG2 VAL 83 21.82 +/- 0.96 0.000% * 0.0219% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.00 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 = 0.865, support = 4.73, residual support = 86.8: * O T QG1 VAL 83 - QG2 VAL 83 2.06 +/- 0.04 86.287% * 97.6637% (0.87 10.00 4.74 87.00) = 99.730% kept QD2 LEU 80 - QG2 VAL 83 3.15 +/- 0.62 12.795% * 1.7682% (0.80 1.00 0.39 0.02) = 0.268% T QG2 ILE 89 - QG2 VAL 83 4.57 +/- 0.38 0.789% * 0.2807% (0.25 10.00 0.02 0.02) = 0.003% QD1 LEU 73 - QG2 VAL 83 6.39 +/- 0.59 0.123% * 0.0463% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - QG2 VAL 83 11.24 +/- 0.55 0.004% * 0.0463% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - QG2 VAL 83 13.86 +/- 0.68 0.001% * 0.1087% (0.97 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - QG2 VAL 83 13.50 +/- 0.38 0.001% * 0.0860% (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 = 3.06, residual support = 18.8: * O T QB ALA 84 - HA ALA 84 2.12 +/- 0.01 99.691% * 99.1332% (0.93 10.00 3.06 18.81) = 100.000% kept HB3 LEU 80 - HA ALA 84 6.29 +/- 1.33 0.296% * 0.0746% (0.70 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ALA 84 11.62 +/- 0.38 0.004% * 0.0948% (0.89 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 84 12.12 +/- 0.24 0.003% * 0.0972% (0.91 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA ALA 84 13.80 +/- 0.54 0.001% * 0.1025% (0.96 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA ALA 84 14.42 +/- 0.56 0.001% * 0.0582% (0.55 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 84 14.54 +/- 0.98 0.001% * 0.0422% (0.40 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 84 13.55 +/- 0.69 0.002% * 0.0229% (0.21 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 84 18.63 +/- 0.37 0.000% * 0.0858% (0.81 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 84 17.76 +/- 0.90 0.000% * 0.0500% (0.47 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA ALA 84 16.03 +/- 0.34 0.001% * 0.0180% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA ALA 84 25.21 +/- 0.83 0.000% * 0.1018% (0.96 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 84 20.74 +/- 1.13 0.000% * 0.0256% (0.24 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 84 21.70 +/- 0.60 0.000% * 0.0317% (0.30 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 84 22.29 +/- 0.54 0.000% * 0.0256% (0.24 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA ALA 84 24.11 +/- 1.02 0.000% * 0.0180% (0.17 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ALA 84 24.84 +/- 0.50 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 = 3.06, residual support = 18.8: * O T HA ALA 84 - QB ALA 84 2.12 +/- 0.01 99.993% * 99.6067% (0.93 10.00 3.06 18.81) = 100.000% kept HB2 TRP 49 - QB ALA 84 11.18 +/- 0.41 0.005% * 0.1030% (0.96 1.00 0.02 0.02) = 0.000% HA2 GLY 109 - QB ALA 84 12.81 +/- 0.67 0.002% * 0.0862% (0.81 1.00 0.02 0.02) = 0.000% HA THR 118 - QB ALA 84 18.70 +/- 0.65 0.000% * 0.1030% (0.96 1.00 0.02 0.02) = 0.000% HA ILE 119 - QB ALA 84 18.68 +/- 0.61 0.000% * 0.1012% (0.95 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 = 2.28, residual support = 18.1: * O T QB SER 85 - HA SER 85 2.35 +/- 0.07 54.344% * 98.0072% (1.00 10.00 2.28 18.07) = 99.977% kept HA ALA 88 - HA SER 85 2.42 +/- 0.08 45.649% * 0.0272% (0.28 1.00 0.02 0.02) = 0.023% T QB SER 48 - HA SER 85 14.05 +/- 0.69 0.001% * 0.5944% (0.61 10.00 0.02 0.02) = 0.000% HB THR 94 - HA SER 85 11.28 +/- 0.37 0.005% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HA SER 85 17.72 +/- 1.05 0.000% * 0.4771% (0.49 10.00 0.02 0.02) = 0.000% T HA2 GLY 51 - HA SER 85 20.82 +/- 0.57 0.000% * 0.3343% (0.34 10.00 0.02 0.02) = 0.000% T QB SER 117 - HA SER 85 23.18 +/- 0.66 0.000% * 0.1512% (0.15 10.00 0.02 0.02) = 0.000% HA SER 48 - HA SER 85 16.51 +/- 0.62 0.000% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% HA GLN 32 - HA SER 85 21.16 +/- 0.65 0.000% * 0.0302% (0.31 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA SER 85 29.09 +/- 0.41 0.000% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA SER 85 29.32 +/- 0.55 0.000% * 0.0819% (0.84 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA SER 85 30.49 +/- 0.65 0.000% * 0.0980% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA SER 85 28.11 +/- 0.68 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 = 2.28, residual support = 18.0: * O T HA SER 85 - QB SER 85 2.35 +/- 0.07 96.320% * 91.5907% (1.00 10.00 2.28 18.07) = 99.818% kept HA ASP- 86 - QB SER 85 4.17 +/- 0.15 3.349% * 4.7866% (0.38 1.00 2.78 13.31) = 0.181% HB THR 77 - QB SER 85 8.13 +/- 0.51 0.061% * 0.0916% (1.00 1.00 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 48 9.38 +/- 0.77 0.027% * 0.1087% (0.12 10.00 0.02 0.02) = 0.000% HB THR 77 - QB SER 48 7.28 +/- 0.44 0.117% * 0.0223% (0.24 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QB SER 48 7.77 +/- 0.78 0.087% * 0.0153% (0.17 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QB SER 85 10.13 +/- 0.37 0.015% * 0.0629% (0.69 1.00 0.02 0.02) = 0.000% T HA ILE 103 - QB SER 85 17.53 +/- 0.59 0.001% * 0.8978% (0.98 10.00 0.02 0.02) = 0.000% T HA SER 85 - QB SER 48 14.05 +/- 0.69 0.002% * 0.2233% (0.24 10.00 0.02 0.02) = 0.000% T HA ILE 103 - QB SER 117 13.53 +/- 0.46 0.003% * 0.1385% (0.15 10.00 0.02 0.02) = 0.000% HA ASP- 44 - QB SER 85 14.10 +/- 0.15 0.002% * 0.0908% (0.99 1.00 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 85 19.49 +/- 0.98 0.000% * 0.4458% (0.49 10.00 0.02 0.02) = 0.000% HA ASP- 44 - QB SER 48 13.53 +/- 0.30 0.003% * 0.0221% (0.24 1.00 0.02 0.02) = 0.000% T HA THR 39 - QB SER 85 23.92 +/- 0.38 0.000% * 0.5555% (0.61 10.00 0.02 0.02) = 0.000% HA ASP- 44 - QB SER 117 13.61 +/- 0.45 0.003% * 0.0140% (0.15 1.00 0.02 0.02) = 0.000% T HA THR 39 - QB SER 117 18.73 +/- 0.44 0.000% * 0.0857% (0.09 10.00 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 117 18.72 +/- 0.73 0.000% * 0.0688% (0.08 10.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 48 12.39 +/- 0.67 0.005% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% T HA ILE 103 - QB SER 48 23.43 +/- 0.41 0.000% * 0.2189% (0.24 10.00 0.02 0.02) = 0.000% T HA SER 85 - QB SER 117 23.18 +/- 0.66 0.000% * 0.1413% (0.15 10.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 117 14.15 +/- 0.34 0.002% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 85 19.35 +/- 0.60 0.000% * 0.0204% (0.22 1.00 0.02 0.02) = 0.000% T HA THR 39 - QB SER 48 27.00 +/- 0.50 0.000% * 0.1355% (0.15 10.00 0.02 0.02) = 0.000% HA ASP- 86 - QB SER 48 17.23 +/- 0.67 0.001% * 0.0084% (0.09 1.00 0.02 0.02) = 0.000% HA MET 11 - QB SER 85 31.25 +/- 4.38 0.000% * 0.0898% (0.98 1.00 0.02 0.02) = 0.000% HB THR 77 - QB SER 117 20.67 +/- 0.66 0.000% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% HA MET 11 - QB SER 48 28.69 +/- 3.93 0.000% * 0.0219% (0.24 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QB SER 85 26.67 +/- 1.35 0.000% * 0.0283% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 12 - QB SER 85 29.75 +/- 3.04 0.000% * 0.0377% (0.41 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QB SER 48 23.45 +/- 1.48 0.000% * 0.0069% (0.08 1.00 0.02 0.02) = 0.000% HA ALA 12 - QB SER 48 27.00 +/- 2.94 0.000% * 0.0092% (0.10 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QB SER 117 23.16 +/- 0.75 0.000% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QB SER 117 26.02 +/- 0.56 0.000% * 0.0097% (0.11 1.00 0.02 0.02) = 0.000% HA MET 11 - QB SER 117 32.06 +/- 2.67 0.000% * 0.0139% (0.15 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QB SER 117 26.10 +/- 0.88 0.000% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HA ALA 12 - QB SER 117 30.19 +/- 1.84 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 = 3.46, residual support = 41.6: * O T HB2 ASP- 86 - HA ASP- 86 3.04 +/- 0.03 99.978% * 99.6568% (1.00 10.00 3.46 41.60) = 100.000% kept HB2 ASN 28 - HA ASP- 86 13.38 +/- 0.47 0.014% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HA ASP- 86 18.60 +/- 0.88 0.002% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA ASP- 86 19.94 +/- 1.47 0.001% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA ASP- 86 15.96 +/- 0.36 0.005% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASP- 86 26.85 +/- 1.07 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 = 41.6: * O T HB3 ASP- 86 - HA ASP- 86 2.60 +/- 0.08 99.978% * 98.9853% (1.00 10.00 2.00 41.60) = 100.000% kept HB3 PHE 45 - HA ASP- 86 11.74 +/- 0.31 0.012% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HA ASP- 86 12.85 +/- 0.54 0.007% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HA ASP- 86 17.71 +/- 0.71 0.001% * 0.0955% (0.97 1.00 0.02 0.02) = 0.000% T HB3 ASP- 62 - HA ASP- 86 27.08 +/- 0.37 0.000% * 0.7565% (0.76 10.00 0.02 0.02) = 0.000% HB VAL 107 - HA ASP- 86 18.46 +/- 0.52 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA ASP- 86 23.50 +/- 0.73 0.000% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HA ASP- 86 23.25 +/- 0.60 0.000% * 0.0173% (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 1010 (4.30, 2.94, 40.49 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.46, residual support = 41.6: * O T HA ASP- 86 - HB2 ASP- 86 3.04 +/- 0.03 97.744% * 99.5343% (1.00 10.00 3.46 41.60) = 99.999% kept HA SER 85 - HB2 ASP- 86 5.75 +/- 0.13 2.137% * 0.0374% (0.38 1.00 0.02 13.31) = 0.001% HB THR 77 - HB2 ASP- 86 10.07 +/- 0.54 0.078% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 ASP- 86 11.96 +/- 0.25 0.027% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 ASP- 86 13.93 +/- 0.68 0.011% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HA LEU 104 - HB2 ASP- 86 18.08 +/- 0.71 0.002% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB2 ASP- 86 26.36 +/- 1.63 0.000% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 ASP- 86 29.97 +/- 3.34 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HA MET 11 - HB2 ASP- 86 31.77 +/- 4.69 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 = 2.83, residual support = 41.6: * O T HB3 ASP- 86 - HB2 ASP- 86 1.75 +/- 0.00 99.993% * 99.6638% (1.00 10.00 2.83 41.60) = 100.000% kept HB3 PHE 45 - HB2 ASP- 86 9.37 +/- 0.32 0.004% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HB2 ASP- 86 10.58 +/- 0.65 0.002% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HB2 ASP- 86 15.85 +/- 0.67 0.000% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% HB VAL 107 - HB2 ASP- 86 16.16 +/- 0.56 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HB2 ASP- 86 21.36 +/- 0.72 0.000% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 ASP- 86 24.26 +/- 0.35 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 ASP- 86 21.14 +/- 0.51 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 = 41.6: * O T HA ASP- 86 - HB3 ASP- 86 2.60 +/- 0.08 99.262% * 99.5343% (1.00 10.00 2.00 41.60) = 100.000% kept HA SER 85 - HB3 ASP- 86 6.03 +/- 0.41 0.707% * 0.0374% (0.38 1.00 0.02 13.31) = 0.000% HB THR 77 - HB3 ASP- 86 10.98 +/- 0.72 0.020% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB3 ASP- 86 13.11 +/- 0.32 0.006% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 ASP- 86 14.55 +/- 1.19 0.004% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HA LEU 104 - HB3 ASP- 86 18.74 +/- 1.26 0.001% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB3 ASP- 86 26.84 +/- 1.48 0.000% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB3 ASP- 86 30.37 +/- 3.31 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HA MET 11 - HB3 ASP- 86 32.12 +/- 4.63 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 = 2.83, residual support = 41.6: * O T HB2 ASP- 86 - HB3 ASP- 86 1.75 +/- 0.00 99.998% * 99.6568% (1.00 10.00 2.83 41.60) = 100.000% kept HB2 ASN 28 - HB3 ASP- 86 11.35 +/- 0.49 0.001% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HB3 ASP- 86 16.68 +/- 0.92 0.000% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 ASP- 86 17.91 +/- 1.49 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HB3 ASP- 86 15.10 +/- 0.77 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HB3 ASP- 86 25.03 +/- 1.12 0.000% * 0.0920% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 2.48 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 = 69.7: * O T HB2 TRP 87 - HA TRP 87 2.24 +/- 0.01 100.000% * 99.9010% (1.00 10.00 4.31 69.75) = 100.000% kept HB2 PHE 60 - HA TRP 87 18.28 +/- 0.64 0.000% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.09 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 = 69.7: * O T HB3 TRP 87 - HA TRP 87 2.93 +/- 0.02 99.998% * 99.8563% (1.00 10.00 4.26 69.75) = 100.000% kept HG2 GLU- 25 - HA TRP 87 17.74 +/- 0.64 0.002% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HA TRP 87 24.52 +/- 0.69 0.000% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.05 A, kept. Peak 1019 (4.34, 3.41, 28.05 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 69.7: * O T HA TRP 87 - HB2 TRP 87 2.24 +/- 0.01 99.999% * 99.8808% (1.00 10.00 4.31 69.75) = 100.000% kept HA LEU 104 - HB2 TRP 87 14.97 +/- 0.62 0.001% * 0.0411% (0.41 1.00 0.02 0.02) = 0.000% HA PHE 59 - HB2 TRP 87 19.07 +/- 0.52 0.000% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB2 TRP 87 27.64 +/- 1.77 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.27 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 = 69.7: * O T HB3 TRP 87 - HB2 TRP 87 1.75 +/- 0.00 100.000% * 99.8563% (1.00 10.00 3.97 69.75) = 100.000% kept HG2 GLU- 25 - HB2 TRP 87 17.82 +/- 0.63 0.000% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 TRP 87 22.42 +/- 0.68 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 = 69.7: * O T HA TRP 87 - HB3 TRP 87 2.93 +/- 0.02 99.995% * 99.3033% (1.00 10.00 4.26 69.75) = 100.000% kept T HA PHE 59 - HB3 TRP 87 18.63 +/- 0.45 0.002% * 0.6424% (0.65 10.00 0.02 0.02) = 0.000% HA LEU 104 - HB3 TRP 87 16.14 +/- 0.57 0.004% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB3 TRP 87 27.23 +/- 1.74 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 = 69.7: * O T HB2 TRP 87 - HB3 TRP 87 1.75 +/- 0.00 100.000% * 99.9010% (1.00 10.00 3.97 69.75) = 100.000% kept HB2 PHE 60 - HB3 TRP 87 15.54 +/- 0.62 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 = 2.0, residual support = 11.0: * O T QB ALA 88 - HA ALA 88 2.11 +/- 0.01 99.945% * 99.6403% (1.00 10.00 2.00 10.95) = 100.000% kept QG2 THR 77 - HA ALA 88 7.60 +/- 0.38 0.048% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA ALA 88 10.92 +/- 1.18 0.006% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 88 18.31 +/- 0.94 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA ALA 88 17.98 +/- 0.58 0.000% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 88 24.91 +/- 0.43 0.000% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ALA 88 27.80 +/- 0.58 0.000% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 88 22.57 +/- 0.34 0.000% * 0.0175% (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 = 2.0, residual support = 11.0: * O T HA ALA 88 - QB ALA 88 2.11 +/- 0.01 99.589% * 97.3461% (1.00 10.00 2.00 10.95) = 100.000% kept QB SER 85 - QB ALA 88 5.30 +/- 0.11 0.400% * 0.0271% (0.28 1.00 0.02 0.02) = 0.000% T HB2 SER 82 - QB ALA 88 10.06 +/- 0.34 0.009% * 0.5511% (0.57 10.00 0.02 0.02) = 0.000% T HD2 PRO 52 - QB ALA 88 14.30 +/- 0.73 0.001% * 0.8986% (0.92 10.00 0.02 0.02) = 0.000% T HA SER 48 - QB ALA 88 15.20 +/- 0.36 0.001% * 0.8986% (0.92 10.00 0.02 0.02) = 0.000% HA GLN 32 - QB ALA 88 19.03 +/- 0.66 0.000% * 0.0971% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QB ALA 88 18.81 +/- 0.36 0.000% * 0.0436% (0.45 1.00 0.02 0.02) = 0.000% HA VAL 18 - QB ALA 88 20.21 +/- 0.56 0.000% * 0.0474% (0.49 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QB ALA 88 21.91 +/- 0.51 0.000% * 0.0300% (0.31 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QB ALA 88 24.68 +/- 0.46 0.000% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QB ALA 88 26.40 +/- 0.80 0.000% * 0.0271% (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 = 214.9: * O T HB ILE 89 - HA ILE 89 3.01 +/- 0.01 99.808% * 99.6008% (0.80 10.00 5.44 214.89) = 100.000% kept T HB VAL 43 - HA ILE 89 10.68 +/- 1.02 0.060% * 0.2769% (0.22 10.00 0.02 0.02) = 0.000% QD LYS+ 81 - HA ILE 89 10.00 +/- 1.06 0.102% * 0.0218% (0.18 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - HA ILE 89 11.80 +/- 0.63 0.029% * 0.0346% (0.28 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA ILE 89 21.27 +/- 0.72 0.001% * 0.0467% (0.38 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HA ILE 89 21.28 +/- 0.78 0.001% * 0.0192% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.69 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 = 6.26, residual support = 214.9: * O T QG2 ILE 89 - HA ILE 89 2.31 +/- 0.06 99.963% * 99.9320% (1.00 10.00 6.26 214.89) = 100.000% kept QG1 VAL 83 - HA ILE 89 8.73 +/- 0.44 0.037% * 0.0526% (0.53 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HA ILE 89 18.03 +/- 0.66 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 = 5.9, residual support = 214.9: * O T HG12 ILE 89 - HA ILE 89 2.93 +/- 0.13 99.976% * 99.3078% (1.00 10.00 5.90 214.89) = 100.000% kept HG3 LYS+ 111 - HA ILE 89 14.43 +/- 0.87 0.007% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ILE 89 13.35 +/- 1.08 0.013% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HA ILE 89 23.07 +/- 0.90 0.000% * 0.4083% (0.41 10.00 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 89 20.61 +/- 1.25 0.001% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA ILE 89 20.73 +/- 0.96 0.001% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HA ILE 89 20.81 +/- 0.88 0.001% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA ILE 89 21.54 +/- 0.70 0.001% * 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 = 214.9: * O T HA ILE 89 - HB ILE 89 3.01 +/- 0.01 99.717% * 99.2091% (0.80 10.00 5.44 214.89) = 100.000% kept T HA ILE 89 - HB VAL 43 10.68 +/- 1.02 0.060% * 0.2167% (0.17 10.00 0.02 0.02) = 0.000% HB3 SER 82 - HB ILE 89 9.37 +/- 0.23 0.111% * 0.0681% (0.55 1.00 0.02 0.02) = 0.000% HB THR 39 - HB VAL 43 12.66 +/- 0.38 0.018% * 0.0209% (0.17 1.00 0.02 0.02) = 0.000% HB THR 118 - HB VAL 43 12.52 +/- 0.47 0.020% * 0.0173% (0.14 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB VAL 43 13.03 +/- 0.69 0.016% * 0.0149% (0.12 1.00 0.02 0.02) = 0.000% HB THR 118 - HB ILE 89 17.54 +/- 0.76 0.003% * 0.0794% (0.64 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB ILE 89 14.16 +/- 1.09 0.010% * 0.0196% (0.16 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB VAL 43 15.40 +/- 0.52 0.006% * 0.0217% (0.17 1.00 0.02 0.02) = 0.000% HA GLN 30 - HB VAL 43 11.65 +/- 0.88 0.033% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HB THR 39 - HB ILE 89 21.81 +/- 0.53 0.001% * 0.0957% (0.77 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB ILE 89 24.23 +/- 0.46 0.000% * 0.0992% (0.80 1.00 0.02 0.02) = 0.000% QB SER 13 - HB VAL 43 19.80 +/- 1.85 0.002% * 0.0205% (0.17 1.00 0.02 0.02) = 0.000% HA GLN 30 - HB ILE 89 18.54 +/- 0.70 0.002% * 0.0153% (0.12 1.00 0.02 0.02) = 0.000% QB SER 13 - HB ILE 89 25.96 +/- 2.11 0.000% * 0.0938% (0.76 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB VAL 43 18.07 +/- 1.00 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 = 5.73, residual support = 214.9: * O T QG2 ILE 89 - HB ILE 89 2.12 +/- 0.01 99.733% * 99.5317% (0.80 10.00 5.73 214.89) = 100.000% kept T QG2 ILE 89 - HB VAL 43 7.43 +/- 0.53 0.059% * 0.2174% (0.17 10.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB ILE 89 6.72 +/- 0.20 0.102% * 0.0524% (0.42 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB VAL 43 6.86 +/- 0.53 0.099% * 0.0114% (0.09 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB VAL 43 11.16 +/- 0.99 0.007% * 0.0335% (0.03 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB ILE 89 17.99 +/- 0.82 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 = 5.21, residual support = 214.9: * O T HG12 ILE 89 - HB ILE 89 2.65 +/- 0.11 99.734% * 98.9436% (0.80 10.00 5.21 214.89) = 100.000% kept T HG12 ILE 89 - HB VAL 43 9.01 +/- 0.81 0.072% * 0.2161% (0.17 10.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB VAL 43 8.80 +/- 0.72 0.084% * 0.0097% (0.08 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB ILE 89 11.55 +/- 0.98 0.018% * 0.0444% (0.36 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HB VAL 43 13.76 +/- 0.85 0.006% * 0.0888% (0.07 10.00 0.02 0.02) = 0.000% HG LEU 71 - HB VAL 43 10.21 +/- 0.69 0.034% * 0.0105% (0.09 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB VAL 43 10.16 +/- 0.58 0.035% * 0.0081% (0.07 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB ILE 89 16.09 +/- 0.89 0.002% * 0.0981% (0.79 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HB ILE 89 22.55 +/- 0.72 0.000% * 0.4068% (0.33 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB VAL 43 12.63 +/- 0.64 0.009% * 0.0054% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB ILE 89 18.90 +/- 0.92 0.001% * 0.0482% (0.39 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB VAL 43 16.61 +/- 0.45 0.002% * 0.0214% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB ILE 89 19.23 +/- 0.59 0.001% * 0.0371% (0.30 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB ILE 89 19.40 +/- 0.39 0.001% * 0.0247% (0.20 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB ILE 89 21.48 +/- 0.97 0.000% * 0.0305% (0.25 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB VAL 43 19.10 +/- 0.64 0.001% * 0.0067% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.11 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 = 6.26, residual support = 214.9: * O T HA ILE 89 - QG2 ILE 89 2.31 +/- 0.06 99.959% * 99.5272% (1.00 10.00 6.26 214.89) = 100.000% kept HB3 SER 82 - QG2 ILE 89 9.56 +/- 0.29 0.020% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - QG2 ILE 89 10.14 +/- 0.90 0.016% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB THR 118 - QG2 ILE 89 12.99 +/- 0.51 0.003% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% HB THR 39 - QG2 ILE 89 17.96 +/- 0.44 0.000% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HB3 SER 37 - QG2 ILE 89 20.17 +/- 0.41 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QB SER 13 - QG2 ILE 89 21.40 +/- 1.74 0.000% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% HA GLN 30 - QG2 ILE 89 15.79 +/- 0.67 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 = 5.73, residual support = 214.9: * O T HB ILE 89 - QG2 ILE 89 2.12 +/- 0.01 99.861% * 99.0138% (0.80 10.00 5.73 214.89) = 100.000% kept T HB VAL 43 - QG2 ILE 89 7.43 +/- 0.53 0.059% * 0.2753% (0.22 10.00 0.02 0.02) = 0.000% QD LYS+ 81 - QG2 ILE 89 7.87 +/- 0.83 0.051% * 0.0217% (0.18 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QG2 ILE 89 8.41 +/- 0.54 0.028% * 0.0344% (0.28 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 99 - QG2 ILE 89 16.96 +/- 0.40 0.000% * 0.4641% (0.38 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - QG2 ILE 89 16.97 +/- 0.43 0.000% * 0.1908% (0.15 10.00 0.02 0.02) = 0.000% Distance limit 2.91 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 = 6.22, residual support = 214.9: * O T HG12 ILE 89 - QG2 ILE 89 3.16 +/- 0.09 99.640% * 99.3078% (1.00 10.00 6.22 214.89) = 100.000% kept HG2 LYS+ 74 - QG2 ILE 89 8.81 +/- 0.96 0.282% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QG2 ILE 89 11.47 +/- 0.77 0.048% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QG2 ILE 89 18.35 +/- 0.50 0.003% * 0.4083% (0.41 10.00 0.02 0.02) = 0.000% HG LEU 71 - QG2 ILE 89 15.60 +/- 0.87 0.008% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - QG2 ILE 89 15.71 +/- 0.57 0.007% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QG2 ILE 89 15.96 +/- 0.79 0.006% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QG2 ILE 89 15.92 +/- 0.52 0.006% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.06 A, kept. Peak 1041 (3.87, 1.22, 26.04 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 5.9, residual support = 214.9: * O T HA ILE 89 - HG12 ILE 89 2.93 +/- 0.13 99.480% * 98.5945% (1.00 10.00 5.90 214.89) = 99.999% kept T HB THR 39 - HG3 LYS+ 99 7.99 +/- 0.97 0.351% * 0.3859% (0.39 10.00 0.02 0.02) = 0.001% HB3 SER 82 - HG12 ILE 89 10.05 +/- 0.58 0.071% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HG3 LYS+ 99 10.08 +/- 0.82 0.074% * 0.0400% (0.41 1.00 0.02 0.02) = 0.000% HB THR 118 - HG12 ILE 89 16.96 +/- 0.58 0.003% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% HB THR 118 - HG3 LYS+ 99 15.06 +/- 0.60 0.006% * 0.0320% (0.32 1.00 0.02 0.02) = 0.000% T HA ILE 89 - HG3 LYS+ 99 23.07 +/- 0.90 0.000% * 0.3999% (0.41 10.00 0.02 0.02) = 0.000% HD3 PRO 52 - HG12 ILE 89 15.73 +/- 1.12 0.005% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HB THR 39 - HG12 ILE 89 21.24 +/- 0.74 0.001% * 0.0952% (0.97 1.00 0.02 0.02) = 0.000% QB SER 13 - HG3 LYS+ 99 20.40 +/- 2.80 0.001% * 0.0378% (0.38 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HG12 ILE 89 23.67 +/- 0.68 0.000% * 0.0986% (1.00 1.00 0.02 0.02) = 0.000% HA GLN 30 - HG3 LYS+ 99 15.17 +/- 0.90 0.006% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HA GLN 30 - HG12 ILE 89 18.56 +/- 0.88 0.002% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB SER 13 - HG12 ILE 89 26.60 +/- 2.33 0.000% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HG3 LYS+ 99 24.73 +/- 1.03 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HG3 LYS+ 99 29.47 +/- 1.24 0.000% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.93 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 = 0.714, support = 5.33, residual support = 210.3: * O T HB ILE 89 - HG12 ILE 89 2.65 +/- 0.11 34.327% * 87.6269% (0.80 10.00 5.21 214.89) = 88.030% kept O T HB2 LYS+ 99 - HG3 LYS+ 99 2.51 +/- 0.17 48.860% * 6.8478% (0.06 10.00 6.44 176.30) = 9.792% kept O HB3 LYS+ 99 - HG3 LYS+ 99 3.00 +/- 0.14 16.770% * 4.4368% (0.15 1.00 5.33 176.30) = 2.178% kept T HB VAL 43 - HG12 ILE 89 9.01 +/- 0.81 0.025% * 0.2436% (0.22 10.00 0.02 0.02) = 0.000% QD LYS+ 81 - HG12 ILE 89 10.13 +/- 0.89 0.013% * 0.0192% (0.18 1.00 0.02 0.02) = 0.000% T HB VAL 43 - HG3 LYS+ 99 13.76 +/- 0.85 0.002% * 0.0988% (0.09 10.00 0.02 0.02) = 0.000% QG1 ILE 56 - HG12 ILE 89 12.68 +/- 0.62 0.003% * 0.0304% (0.28 1.00 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 99 18.36 +/- 0.73 0.000% * 0.1234% (0.11 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - HG12 ILE 89 19.58 +/- 0.46 0.000% * 0.1688% (0.15 10.00 0.02 0.02) = 0.000% T HB ILE 89 - HG3 LYS+ 99 22.55 +/- 0.72 0.000% * 0.3554% (0.32 10.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG12 ILE 89 19.57 +/- 0.48 0.000% * 0.0411% (0.38 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HG3 LYS+ 99 26.62 +/- 0.94 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 = 6.2, residual support = 214.2: * O T QG2 ILE 89 - HG12 ILE 89 3.16 +/- 0.09 65.810% * 98.8617% (1.00 10.00 6.22 214.89) = 99.669% kept QD1 LEU 104 - HG3 LYS+ 99 3.56 +/- 0.22 33.178% * 0.6490% (0.06 1.00 2.10 19.14) = 0.330% QG1 VAL 83 - HG12 ILE 89 6.76 +/- 0.84 1.004% * 0.0520% (0.53 1.00 0.02 0.02) = 0.001% T QG2 ILE 89 - HG3 LYS+ 99 18.35 +/- 0.50 0.002% * 0.4009% (0.41 10.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG3 LYS+ 99 16.54 +/- 0.74 0.003% * 0.0211% (0.21 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HG12 ILE 89 16.85 +/- 0.64 0.003% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.39 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 = 95.4: * O T HB2 GLN 90 - HA GLN 90 2.53 +/- 0.27 99.979% * 98.5005% (0.78 10.00 3.96 95.39) = 100.000% kept T HB3 GLU- 79 - HA GLN 90 10.84 +/- 0.68 0.020% * 1.1636% (0.93 10.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLN 90 21.58 +/- 0.97 0.000% * 0.1164% (0.93 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLN 90 21.18 +/- 0.51 0.000% * 0.0746% (0.59 1.00 0.02 0.02) = 0.000% QB GLU- 36 - HA GLN 90 25.48 +/- 0.68 0.000% * 0.1206% (0.96 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLN 90 30.58 +/- 0.50 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 = 3.96, residual support = 95.4: * O T HB3 GLN 90 - HA GLN 90 2.88 +/- 0.18 98.310% * 99.0333% (0.82 10.00 3.96 95.39) = 99.998% kept QB LYS+ 81 - HA GLN 90 6.14 +/- 0.79 1.389% * 0.1063% (0.88 1.00 0.02 0.02) = 0.002% HB2 MET 92 - HA GLN 90 7.95 +/- 1.01 0.279% * 0.0577% (0.48 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLN 90 13.90 +/- 0.47 0.008% * 0.1094% (0.90 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA GLN 90 15.03 +/- 1.05 0.006% * 0.1122% (0.93 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLN 90 16.87 +/- 1.42 0.003% * 0.0719% (0.59 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLN 90 19.01 +/- 0.78 0.001% * 0.0767% (0.63 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA GLN 90 20.04 +/- 0.61 0.001% * 0.0671% (0.55 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLN 90 21.11 +/- 0.51 0.001% * 0.0767% (0.63 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA GLN 90 22.17 +/- 0.76 0.001% * 0.0906% (0.75 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLN 90 22.21 +/- 0.91 0.001% * 0.0366% (0.30 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA GLN 90 29.82 +/- 0.53 0.000% * 0.0990% (0.82 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLN 90 29.86 +/- 1.58 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 = 3.6, residual support = 95.4: * O T QG GLN 90 - HA GLN 90 2.63 +/- 0.34 99.744% * 99.3855% (0.88 10.00 3.60 95.39) = 100.000% kept HG3 MET 92 - HA GLN 90 8.34 +/- 1.27 0.250% * 0.0171% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLN 90 14.38 +/- 0.92 0.005% * 0.1098% (0.97 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA GLN 90 20.36 +/- 1.11 0.001% * 0.1048% (0.93 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLN 90 21.68 +/- 0.83 0.000% * 0.0627% (0.55 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA GLN 90 25.25 +/- 2.01 0.000% * 0.1086% (0.96 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HA GLN 90 25.39 +/- 1.31 0.000% * 0.1106% (0.98 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLN 90 21.42 +/- 0.92 0.000% * 0.0247% (0.22 1.00 0.02 0.02) = 0.000% QB MET 11 - HA GLN 90 31.46 +/- 3.69 0.000% * 0.0761% (0.67 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.02 A, kept. Peak 1049 (4.46, 2.15, 31.73 ppm): 10 chemical-shift based assignments, quality = 0.785, support = 3.96, residual support = 95.4: * O T HA GLN 90 - HB2 GLN 90 2.53 +/- 0.27 99.971% * 98.8405% (0.78 10.00 3.96 95.39) = 100.000% kept T HA GLN 90 - HB3 GLU- 79 10.84 +/- 0.68 0.020% * 0.7153% (0.57 10.00 0.02 0.02) = 0.000% HA ALA 110 - HB2 GLN 90 15.28 +/- 0.59 0.003% * 0.0931% (0.74 1.00 0.02 0.02) = 0.000% HA ALA 110 - HB3 GLU- 79 18.57 +/- 0.76 0.001% * 0.0674% (0.53 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB3 GLU- 79 16.86 +/- 0.78 0.001% * 0.0355% (0.28 1.00 0.02 0.02) = 0.000% HA PHE 55 - HB2 GLN 90 20.27 +/- 0.81 0.001% * 0.0999% (0.79 1.00 0.02 0.02) = 0.000% HA PHE 55 - HB3 GLU- 79 20.49 +/- 0.90 0.000% * 0.0723% (0.57 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB2 GLN 90 19.64 +/- 0.60 0.001% * 0.0491% (0.39 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB2 GLN 90 17.29 +/- 0.65 0.001% * 0.0156% (0.12 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB3 GLU- 79 20.83 +/- 0.81 0.000% * 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 = 95.4: * O T HB3 GLN 90 - HB2 GLN 90 1.75 +/- 0.00 99.913% * 96.7995% (0.67 10.00 3.99 95.39) = 100.000% kept QB LYS+ 81 - HB2 GLN 90 7.10 +/- 0.87 0.031% * 0.1039% (0.72 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB3 GLU- 79 6.73 +/- 0.25 0.032% * 0.0752% (0.52 1.00 0.02 1.56) = 0.000% HB2 MET 92 - HB2 GLN 90 8.45 +/- 1.86 0.021% * 0.0564% (0.39 1.00 0.02 0.02) = 0.000% T HB3 GLN 90 - HB3 GLU- 79 13.12 +/- 0.55 0.001% * 0.7005% (0.48 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB3 GLU- 79 12.83 +/- 0.66 0.001% * 0.0543% (0.37 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 GLN 90 14.67 +/- 0.57 0.000% * 0.1070% (0.74 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 GLN 90 16.10 +/- 1.17 0.000% * 0.1096% (0.76 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB3 GLU- 79 15.25 +/- 1.39 0.000% * 0.0408% (0.28 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB3 GLU- 79 16.68 +/- 0.84 0.000% * 0.0641% (0.44 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB3 GLU- 79 17.38 +/- 0.95 0.000% * 0.0793% (0.55 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB3 GLU- 79 17.57 +/- 0.76 0.000% * 0.0774% (0.53 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 GLN 90 17.84 +/- 1.10 0.000% * 0.0703% (0.49 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB3 GLU- 79 17.41 +/- 1.65 0.000% * 0.0509% (0.35 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - HB2 GLN 90 31.43 +/- 0.67 0.000% * 0.9680% (0.67 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 GLN 90 20.99 +/- 0.91 0.000% * 0.0750% (0.52 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB2 GLN 90 20.95 +/- 0.79 0.000% * 0.0656% (0.45 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 GLN 90 22.23 +/- 0.56 0.000% * 0.0750% (0.52 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 GLN 90 23.92 +/- 0.85 0.000% * 0.0886% (0.61 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB3 GLU- 79 23.11 +/- 0.81 0.000% * 0.0543% (0.37 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB3 GLU- 79 22.83 +/- 1.00 0.000% * 0.0475% (0.33 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB3 GLU- 79 21.13 +/- 0.85 0.000% * 0.0259% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 GLN 90 23.60 +/- 0.55 0.000% * 0.0358% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB3 GLU- 79 27.02 +/- 0.83 0.000% * 0.0701% (0.48 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB3 GLU- 79 26.09 +/- 1.08 0.000% * 0.0441% (0.30 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 GLN 90 31.61 +/- 1.68 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 = 3.93, residual support = 95.4: * O T QG GLN 90 - HB2 GLN 90 2.37 +/- 0.12 99.747% * 96.7466% (0.72 10.00 3.93 95.39) = 100.000% kept T QG GLN 90 - HB3 GLU- 79 10.99 +/- 1.29 0.015% * 0.7002% (0.52 10.00 0.02 0.02) = 0.000% HG3 MET 92 - HB2 GLN 90 8.45 +/- 2.26 0.224% * 0.0166% (0.12 1.00 0.02 0.02) = 0.000% T HB2 GLU- 29 - HB3 GLU- 79 13.79 +/- 1.00 0.003% * 0.1738% (0.13 10.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB3 GLU- 79 12.23 +/- 0.72 0.006% * 0.0774% (0.57 1.00 0.02 0.02) = 0.000% T QB MET 11 - HB3 GLU- 79 23.53 +/- 3.70 0.000% * 0.5363% (0.40 10.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 GLN 90 16.24 +/- 0.57 0.001% * 0.1069% (0.79 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 GLU- 79 15.94 +/- 0.75 0.001% * 0.0739% (0.55 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB3 GLU- 79 17.56 +/- 1.60 0.001% * 0.0765% (0.57 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB3 GLU- 79 19.08 +/- 1.05 0.000% * 0.0779% (0.58 1.00 0.02 0.02) = 0.000% T HB2 GLU- 29 - HB2 GLN 90 23.37 +/- 1.07 0.000% * 0.2402% (0.18 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 GLN 90 22.29 +/- 0.97 0.000% * 0.1020% (0.76 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB3 GLU- 79 16.09 +/- 1.52 0.001% * 0.0120% (0.09 1.00 0.02 0.02) = 0.000% T QB MET 11 - HB2 GLN 90 33.23 +/- 3.78 0.000% * 0.7410% (0.55 10.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 GLN 90 22.95 +/- 0.87 0.000% * 0.0611% (0.45 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 GLU- 79 22.60 +/- 1.05 0.000% * 0.0442% (0.33 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB2 GLN 90 27.09 +/- 2.05 0.000% * 0.1057% (0.78 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB2 GLN 90 27.21 +/- 1.28 0.000% * 0.1076% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.04 A, kept. Peak 1053 (4.46, 1.87, 31.73 ppm): 5 chemical-shift based assignments, quality = 0.819, support = 3.96, residual support = 95.4: * O T HA GLN 90 - HB3 GLN 90 2.88 +/- 0.18 99.989% * 99.7400% (0.82 10.00 3.96 95.39) = 100.000% kept HA ALA 110 - HB3 GLN 90 14.82 +/- 0.47 0.006% * 0.0939% (0.77 1.00 0.02 0.02) = 0.000% HA PHE 55 - HB3 GLN 90 19.92 +/- 0.84 0.001% * 0.1009% (0.83 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB3 GLN 90 19.50 +/- 0.62 0.001% * 0.0495% (0.41 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB3 GLN 90 16.86 +/- 0.46 0.003% * 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 = 95.4: * O T HB2 GLN 90 - HB3 GLN 90 1.75 +/- 0.00 99.999% * 98.2851% (0.67 10.00 3.99 95.39) = 100.000% kept T HB3 GLU- 79 - HB3 GLN 90 13.12 +/- 0.55 0.001% * 1.1611% (0.79 10.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HB3 GLN 90 23.81 +/- 1.08 0.000% * 0.1161% (0.79 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HB3 GLN 90 23.37 +/- 0.59 0.000% * 0.0744% (0.51 1.00 0.02 0.02) = 0.000% QB GLU- 36 - HB3 GLN 90 27.22 +/- 0.79 0.000% * 0.1203% (0.82 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 38 - HB3 GLN 90 32.23 +/- 0.71 0.000% * 0.2429% (0.17 10.00 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 = 3.93, residual support = 95.4: * O T QG GLN 90 - HB3 GLN 90 2.40 +/- 0.13 99.642% * 99.3855% (0.75 10.00 3.93 95.39) = 100.000% kept HG3 MET 92 - HB3 GLN 90 8.00 +/- 2.19 0.356% * 0.0171% (0.13 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB3 GLN 90 16.11 +/- 0.52 0.001% * 0.1098% (0.83 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 GLN 90 22.22 +/- 0.95 0.000% * 0.1048% (0.79 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 GLN 90 22.58 +/- 0.67 0.000% * 0.0627% (0.47 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB3 GLN 90 27.26 +/- 1.84 0.000% * 0.1086% (0.82 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB3 GLN 90 27.27 +/- 1.24 0.000% * 0.1106% (0.83 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 GLN 90 23.65 +/- 0.88 0.000% * 0.0247% (0.19 1.00 0.02 0.02) = 0.000% QB MET 11 - HB3 GLN 90 33.36 +/- 3.58 0.000% * 0.0761% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.93 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 = 3.6, residual support = 95.4: * O T HA GLN 90 - QG GLN 90 2.63 +/- 0.34 99.981% * 99.7400% (0.88 10.00 3.60 95.39) = 100.000% kept HA ALA 110 - QG GLN 90 13.90 +/- 1.08 0.011% * 0.0939% (0.83 1.00 0.02 0.02) = 0.000% HA PHE 55 - QG GLN 90 18.50 +/- 1.13 0.002% * 0.1009% (0.89 1.00 0.02 0.02) = 0.000% HA VAL 42 - QG GLN 90 16.99 +/- 1.22 0.002% * 0.0495% (0.44 1.00 0.02 0.02) = 0.000% HA VAL 107 - QG GLN 90 15.34 +/- 1.08 0.005% * 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 = 3.93, residual support = 95.4: * O T HB2 GLN 90 - QG GLN 90 2.37 +/- 0.12 99.984% * 97.8434% (0.72 10.00 3.93 95.39) = 100.000% kept T HB3 GLU- 79 - QG GLN 90 10.99 +/- 1.29 0.015% * 1.1559% (0.85 10.00 0.02 0.02) = 0.000% T HG3 GLU- 29 - QG GLN 90 19.75 +/- 1.36 0.000% * 0.7411% (0.54 10.00 0.02 0.02) = 0.000% HB3 GLU- 29 - QG GLN 90 20.19 +/- 1.63 0.000% * 0.1156% (0.85 1.00 0.02 0.02) = 0.000% QB GLU- 36 - QG GLN 90 23.41 +/- 1.27 0.000% * 0.1198% (0.88 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - QG GLN 90 28.01 +/- 1.33 0.000% * 0.0242% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.01 A, kept. Peak 1059 (1.87, 2.27, 34.07 ppm): 13 chemical-shift based assignments, quality = 0.749, support = 3.93, residual support = 95.4: * O T HB3 GLN 90 - QG GLN 90 2.40 +/- 0.13 98.070% * 98.5216% (0.75 10.00 3.93 95.39) = 99.993% kept T HB2 MET 92 - QG GLN 90 8.02 +/- 2.09 1.104% * 0.5741% (0.44 10.00 0.02 0.02) = 0.007% QB LYS+ 81 - QG GLN 90 5.85 +/- 0.97 0.815% * 0.1058% (0.80 1.00 0.02 0.02) = 0.001% QB LYS+ 106 - QG GLN 90 12.76 +/- 1.00 0.005% * 0.1089% (0.83 1.00 0.02 0.02) = 0.000% HB ILE 56 - QG GLN 90 14.67 +/- 1.23 0.002% * 0.1116% (0.85 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG GLN 90 16.47 +/- 1.26 0.001% * 0.0715% (0.54 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG GLN 90 18.01 +/- 1.39 0.001% * 0.0763% (0.58 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG GLN 90 18.04 +/- 1.26 0.001% * 0.0668% (0.51 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG GLN 90 19.46 +/- 1.02 0.000% * 0.0763% (0.58 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QG GLN 90 20.66 +/- 1.24 0.000% * 0.0901% (0.69 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLN 90 21.21 +/- 0.94 0.000% * 0.0364% (0.28 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG GLN 90 27.26 +/- 1.36 0.000% * 0.0985% (0.75 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG GLN 90 27.84 +/- 1.67 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 = 2.24, residual support = 14.1: * O T QB ALA 91 - HA ALA 91 2.13 +/- 0.02 99.978% * 98.3255% (1.00 10.00 2.24 14.14) = 100.000% kept QG2 ILE 56 - HA ALA 91 9.28 +/- 1.08 0.017% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% T QG2 THR 23 - HA ALA 91 15.06 +/- 1.63 0.001% * 0.2189% (0.22 10.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ALA 91 12.71 +/- 1.65 0.003% * 0.0596% (0.61 1.00 0.02 0.02) = 0.000% T QG2 THR 39 - HA ALA 91 22.13 +/- 0.74 0.000% * 0.9833% (1.00 10.00 0.02 0.02) = 0.000% QB ALA 34 - HA ALA 91 19.52 +/- 0.76 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA ALA 91 22.30 +/- 1.40 0.000% * 0.0821% (0.84 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA ALA 91 22.93 +/- 1.24 0.000% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA ALA 91 26.55 +/- 0.71 0.000% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ALA 91 31.47 +/- 0.60 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 = 2.24, residual support = 14.1: * O T HA ALA 91 - QB ALA 91 2.13 +/- 0.02 99.890% * 99.0540% (1.00 10.00 2.24 14.14) = 100.000% kept HA TRP 27 - QG2 THR 23 7.42 +/- 0.55 0.070% * 0.0096% (0.10 1.00 0.02 2.14) = 0.000% HA VAL 107 - QB ALA 91 11.90 +/- 2.01 0.006% * 0.0956% (0.97 1.00 0.02 0.02) = 0.000% HA PRO 52 - QB ALA 91 10.03 +/- 0.99 0.012% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 110 - QB ALA 91 9.54 +/- 1.05 0.016% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA TRP 27 - QG2 THR 39 11.48 +/- 0.58 0.004% * 0.0432% (0.44 1.00 0.02 0.02) = 0.000% T HA ALA 91 - QG2 THR 23 15.06 +/- 1.63 0.001% * 0.1041% (0.11 10.00 0.02 0.02) = 0.000% HA TRP 27 - QB ALA 91 15.34 +/- 0.38 0.001% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% T HA ALA 91 - QG2 THR 39 22.13 +/- 0.74 0.000% * 0.4678% (0.47 10.00 0.02 0.02) = 0.000% HA VAL 107 - QG2 THR 39 16.02 +/- 0.42 0.001% * 0.0451% (0.46 1.00 0.02 0.02) = 0.000% HA ALA 110 - QG2 THR 39 18.52 +/- 0.42 0.000% * 0.0093% (0.09 1.00 0.02 0.02) = 0.000% HA VAL 107 - QG2 THR 23 20.80 +/- 0.46 0.000% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HA PRO 52 - QG2 THR 39 22.63 +/- 0.71 0.000% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HA PRO 52 - QG2 THR 23 20.68 +/- 0.47 0.000% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% HA ALA 110 - QG2 THR 23 19.81 +/- 0.56 0.000% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.66 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 = 129.8: * O T HA PRO 93 - HD2 PRO 93 3.98 +/- 0.00 100.000% *100.0000% (0.73 10.00 5.31 129.77) = 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 = 129.7: * O T HB2 PRO 93 - HD2 PRO 93 4.04 +/- 0.00 48.710% * 99.2584% (0.73 10.00 5.40 129.77) = 99.966% kept HG3 PRO 52 - HD2 PRO 93 4.29 +/- 1.49 50.167% * 0.0306% (0.22 1.00 0.02 0.54) = 0.032% HB VAL 108 - HD2 PRO 93 8.08 +/- 0.62 0.854% * 0.0795% (0.58 1.00 0.02 0.02) = 0.001% HB2 ARG+ 54 - HD2 PRO 93 10.33 +/- 0.70 0.180% * 0.0861% (0.63 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HD2 PRO 93 12.01 +/- 0.69 0.070% * 0.0306% (0.22 1.00 0.02 0.02) = 0.000% HB ILE 119 - HD2 PRO 93 16.01 +/- 0.77 0.013% * 0.0562% (0.41 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD2 PRO 93 22.19 +/- 1.32 0.002% * 0.2760% (0.20 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD2 PRO 93 21.06 +/- 0.83 0.002% * 0.0562% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD2 PRO 93 27.17 +/- 0.40 0.001% * 0.0483% (0.35 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HD2 PRO 93 27.59 +/- 2.08 0.000% * 0.0373% (0.27 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HD2 PRO 93 34.44 +/- 3.14 0.000% * 0.0408% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 4.07 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 = 129.8: * O T HG2 PRO 93 - HD2 PRO 93 2.30 +/- 0.00 95.862% * 99.4388% (0.73 10.00 4.00 129.77) = 99.999% kept HB3 PRO 52 - HD2 PRO 93 4.43 +/- 1.18 4.136% * 0.0307% (0.22 1.00 0.02 0.54) = 0.001% QB LYS+ 65 - HD2 PRO 93 17.98 +/- 0.65 0.000% * 0.0831% (0.61 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 PRO 93 18.51 +/- 0.92 0.000% * 0.0892% (0.65 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 PRO 93 18.18 +/- 0.62 0.000% * 0.0563% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD2 PRO 93 19.29 +/- 0.60 0.000% * 0.0722% (0.53 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 PRO 93 20.30 +/- 0.39 0.000% * 0.0796% (0.58 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD2 PRO 93 21.05 +/- 0.54 0.000% * 0.0918% (0.67 1.00 0.02 0.02) = 0.000% HG LEU 123 - HD2 PRO 93 21.15 +/- 0.62 0.000% * 0.0307% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD2 PRO 93 22.48 +/- 1.11 0.000% * 0.0276% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.15 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 = 129.8: * O T HD3 PRO 93 - HD2 PRO 93 1.75 +/- 0.00 99.809% * 98.6805% (0.65 10.00 4.00 129.77) = 100.000% kept HB3 CYS 53 - HD2 PRO 93 5.67 +/- 1.01 0.169% * 0.1091% (0.72 1.00 0.02 0.02) = 0.000% QB PHE 55 - HD2 PRO 93 7.84 +/- 1.02 0.018% * 0.0881% (0.58 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HD2 PRO 93 10.25 +/- 0.88 0.003% * 0.0579% (0.38 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HD2 PRO 93 11.91 +/- 0.88 0.001% * 0.1100% (0.73 1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HD2 PRO 93 23.26 +/- 1.07 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 = 129.8: * O T HA PRO 93 - HD3 PRO 93 3.79 +/- 0.00 99.996% * 99.8223% (0.90 10.00 5.31 129.77) = 100.000% kept T HA PRO 93 - HD3 PRO 68 20.74 +/- 1.17 0.004% * 0.1777% (0.16 10.00 0.02 0.02) = 0.000% Distance limit 3.94 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 = 0.887, support = 5.34, residual support = 127.8: * O T HB2 PRO 93 - HD3 PRO 93 3.53 +/- 0.00 57.241% * 95.3563% (0.90 10.00 5.40 129.77) = 98.478% kept HG3 PRO 52 - HD3 PRO 93 4.09 +/- 1.69 42.270% * 1.9923% (0.28 1.00 1.35 0.54) = 1.519% kept T HB2 ARG+ 54 - HD3 PRO 93 9.63 +/- 0.64 0.160% * 0.8271% (0.78 10.00 0.02 0.02) = 0.002% HB VAL 108 - HD3 PRO 93 9.50 +/- 0.70 0.153% * 0.0764% (0.72 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HD3 PRO 93 12.23 +/- 0.56 0.033% * 0.0294% (0.28 1.00 0.02 0.02) = 0.000% HB ILE 119 - HD3 PRO 68 11.33 +/- 1.46 0.082% * 0.0096% (0.09 1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HD3 PRO 68 20.21 +/- 3.99 0.011% * 0.0698% (0.07 10.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HD3 PRO 68 15.19 +/- 1.14 0.011% * 0.0637% (0.06 10.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD3 PRO 93 21.80 +/- 1.34 0.001% * 0.2651% (0.25 10.00 0.02 0.02) = 0.000% T HB2 PRO 93 - HD3 PRO 68 20.29 +/- 1.07 0.002% * 0.1697% (0.16 10.00 0.02 0.02) = 0.000% HB ILE 119 - HD3 PRO 93 16.94 +/- 0.64 0.005% * 0.0540% (0.51 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD3 PRO 68 16.74 +/- 0.84 0.005% * 0.0472% (0.04 10.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HD3 PRO 68 22.59 +/- 1.28 0.001% * 0.1472% (0.14 10.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HD3 PRO 93 27.05 +/- 2.14 0.000% * 0.3579% (0.34 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 PRO 68 15.38 +/- 0.61 0.009% * 0.0096% (0.09 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 PRO 93 20.85 +/- 0.83 0.001% * 0.0540% (0.51 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HD3 PRO 68 15.28 +/- 0.86 0.009% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HD3 PRO 93 33.86 +/- 3.23 0.000% * 0.3920% (0.37 10.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 PRO 68 17.84 +/- 1.25 0.004% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% HB VAL 108 - HD3 PRO 68 21.86 +/- 1.32 0.001% * 0.0136% (0.13 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 PRO 93 27.85 +/- 0.38 0.000% * 0.0464% (0.44 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HD3 PRO 68 25.29 +/- 1.53 0.000% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.03 A, kept. Peak 1072 (1.81, 3.34, 50.24 ppm): 20 chemical-shift based assignments, quality = 0.89, support = 3.97, residual support = 128.4: * O T HG2 PRO 93 - HD3 PRO 93 2.91 +/- 0.00 58.516% * 89.9772% (0.90 10.00 4.00 129.77) = 98.969% kept T HB3 PRO 52 - HD3 PRO 93 4.67 +/- 1.09 5.877% * 9.2478% (0.28 10.00 0.67 0.54) = 1.022% kept QB LYS+ 66 - HD3 PRO 68 3.76 +/- 1.33 34.791% * 0.0144% (0.14 1.00 0.02 0.02) = 0.009% QB LYS+ 65 - HD3 PRO 68 6.32 +/- 0.54 0.618% * 0.0134% (0.13 1.00 0.02 0.02) = 0.000% HG LEU 123 - HD3 PRO 68 9.13 +/- 1.65 0.127% * 0.0049% (0.05 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD3 PRO 68 10.55 +/- 1.38 0.047% * 0.0045% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD3 PRO 68 11.28 +/- 0.86 0.014% * 0.0128% (0.13 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HD3 PRO 93 17.98 +/- 0.57 0.001% * 0.0752% (0.75 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD3 PRO 93 18.88 +/- 0.80 0.001% * 0.0807% (0.80 1.00 0.02 0.02) = 0.000% T HG2 PRO 93 - HD3 PRO 68 21.46 +/- 1.09 0.000% * 0.1601% (0.16 10.00 0.02 0.02) = 0.000% HB VAL 41 - HD3 PRO 93 19.77 +/- 0.55 0.001% * 0.0653% (0.65 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 PRO 93 19.08 +/- 0.58 0.001% * 0.0509% (0.51 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD3 PRO 93 20.48 +/- 0.37 0.000% * 0.0720% (0.72 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD3 PRO 68 14.84 +/- 1.06 0.003% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD3 PRO 93 21.94 +/- 0.48 0.000% * 0.0831% (0.83 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD3 PRO 68 17.43 +/- 0.96 0.001% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HD3 PRO 68 23.42 +/- 1.46 0.000% * 0.0494% (0.05 10.00 0.02 0.02) = 0.000% HG LEU 123 - HD3 PRO 93 22.02 +/- 0.58 0.000% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD3 PRO 93 22.01 +/- 1.11 0.000% * 0.0250% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 PRO 68 19.54 +/- 1.51 0.001% * 0.0091% (0.09 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 = 129.8: * O T HD2 PRO 93 - HD3 PRO 93 1.75 +/- 0.00 99.997% * 99.5607% (0.65 10.00 4.00 129.77) = 100.000% kept HA THR 77 - HD3 PRO 93 9.92 +/- 0.67 0.003% * 0.1230% (0.80 1.00 0.02 0.02) = 0.000% HB2 TRP 27 - HD3 PRO 93 18.35 +/- 0.51 0.000% * 0.0996% (0.65 1.00 0.02 0.02) = 0.000% T HD2 PRO 93 - HD3 PRO 68 23.26 +/- 1.07 0.000% * 0.1772% (0.12 10.00 0.02 0.02) = 0.000% HB2 TRP 27 - HD3 PRO 68 21.62 +/- 0.84 0.000% * 0.0177% (0.12 1.00 0.02 0.02) = 0.000% HA THR 77 - HD3 PRO 68 24.85 +/- 1.07 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 = 129.8: * O T HB2 PRO 93 - HA PRO 93 2.30 +/- 0.00 99.690% * 99.2584% (1.00 10.00 5.98 129.77) = 100.000% kept HG3 PRO 52 - HA PRO 93 7.38 +/- 1.66 0.218% * 0.0306% (0.31 1.00 0.02 0.54) = 0.000% HB VAL 108 - HA PRO 93 8.02 +/- 0.97 0.075% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA PRO 93 11.19 +/- 0.60 0.008% * 0.0861% (0.87 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA PRO 93 11.63 +/- 0.59 0.006% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HA PRO 93 18.33 +/- 1.34 0.000% * 0.2760% (0.28 10.00 0.02 0.02) = 0.000% HB ILE 119 - HA PRO 93 15.12 +/- 0.57 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA PRO 93 17.25 +/- 0.85 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA PRO 93 24.30 +/- 0.36 0.000% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HA PRO 93 24.04 +/- 1.95 0.000% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HA PRO 93 30.92 +/- 3.06 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 = 129.8: * O T HG2 PRO 93 - HA PRO 93 3.97 +/- 0.00 96.361% * 99.4388% (1.00 10.00 5.31 129.77) = 99.999% kept HB3 PRO 52 - HA PRO 93 7.18 +/- 1.16 3.515% * 0.0307% (0.31 1.00 0.02 0.54) = 0.001% QB LYS+ 65 - HA PRO 93 16.04 +/- 0.43 0.023% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA PRO 93 16.67 +/- 0.52 0.018% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA PRO 93 16.12 +/- 0.54 0.022% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA PRO 93 16.81 +/- 0.33 0.017% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA PRO 93 15.94 +/- 0.57 0.024% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA PRO 93 19.13 +/- 0.38 0.008% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA PRO 93 19.39 +/- 0.88 0.007% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA PRO 93 19.93 +/- 0.75 0.006% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 4.48 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 = 129.8: * O T HD2 PRO 93 - HA PRO 93 3.98 +/- 0.00 98.628% * 99.7770% (0.73 10.00 5.31 129.77) = 99.998% kept HA THR 77 - HA PRO 93 8.23 +/- 0.47 1.339% * 0.1232% (0.90 1.00 0.02 0.02) = 0.002% HB2 TRP 27 - HA PRO 93 15.14 +/- 0.48 0.033% * 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 = 0.891, support = 5.28, residual support = 129.0: * O T HD3 PRO 93 - HA PRO 93 3.79 +/- 0.00 82.526% * 95.7345% (0.90 10.00 5.31 129.77) = 99.368% kept HB3 CYS 53 - HA PRO 93 5.14 +/- 0.65 16.213% * 3.0911% (0.99 1.00 0.58 0.02) = 0.630% QB PHE 55 - HA PRO 93 9.14 +/- 1.09 0.603% * 0.0855% (0.80 1.00 0.02 0.02) = 0.001% HB2 PHE 59 - HA PRO 93 8.88 +/- 0.91 0.586% * 0.0562% (0.53 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HA PRO 93 12.52 +/- 0.67 0.068% * 0.1067% (1.00 1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HA PRO 93 20.74 +/- 1.17 0.003% * 0.9260% (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 = 129.8: * O T HG2 PRO 93 - HB2 PRO 93 2.96 +/- 0.00 97.116% * 99.0260% (1.00 10.00 5.40 129.77) = 99.992% kept T HB3 PRO 52 - HB2 PRO 93 5.84 +/- 1.19 2.484% * 0.3056% (0.31 10.00 0.02 0.54) = 0.008% HB2 LEU 71 - HG3 GLN 30 7.97 +/- 0.67 0.298% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB2 PRO 93 15.04 +/- 0.48 0.006% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% T HB3 GLN 17 - HG3 GLN 30 12.68 +/- 0.99 0.018% * 0.0215% (0.02 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB2 PRO 93 16.06 +/- 0.64 0.004% * 0.0888% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 41 - HG3 GLN 30 11.00 +/- 1.13 0.049% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 PRO 93 17.50 +/- 0.57 0.002% * 0.0793% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB2 PRO 93 17.37 +/- 0.64 0.002% * 0.0719% (0.73 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 PRO 93 17.62 +/- 0.65 0.002% * 0.0561% (0.57 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 PRO 93 20.41 +/- 0.40 0.001% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% T HG2 PRO 93 - HG3 GLN 30 21.57 +/- 1.39 0.001% * 0.0772% (0.08 10.00 0.02 0.02) = 0.000% HB3 GLN 17 - HB2 PRO 93 18.66 +/- 1.11 0.002% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 123 - HB2 PRO 93 19.42 +/- 0.68 0.001% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 GLN 30 15.91 +/- 0.86 0.004% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 GLN 30 16.50 +/- 0.87 0.003% * 0.0069% (0.07 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG3 GLN 30 17.22 +/- 0.77 0.003% * 0.0071% (0.07 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 GLN 30 16.84 +/- 1.13 0.003% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 GLN 30 22.85 +/- 1.33 0.000% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 GLN 30 24.57 +/- 1.66 0.000% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.07 A, kept. Peak 1083 (3.58, 2.06, 34.10 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 5.4, residual support = 129.8: * O T HD2 PRO 93 - HB2 PRO 93 4.04 +/- 0.00 96.501% * 99.6822% (0.73 10.00 5.40 129.77) = 99.999% kept HA THR 77 - HB2 PRO 93 9.67 +/- 0.54 0.542% * 0.1231% (0.90 1.00 0.02 0.02) = 0.001% HB2 TRP 27 - HG3 GLN 30 7.61 +/- 0.85 2.904% * 0.0078% (0.06 1.00 0.02 0.02) = 0.000% HB2 TRP 27 - HB2 PRO 93 16.51 +/- 0.69 0.021% * 0.0997% (0.73 1.00 0.02 0.02) = 0.000% T HD2 PRO 93 - HG3 GLN 30 22.19 +/- 1.32 0.004% * 0.0777% (0.06 10.00 0.02 0.02) = 0.000% HA THR 77 - HG3 GLN 30 16.02 +/- 1.23 0.028% * 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 = 0.895, support = 5.39, residual support = 129.6: * O T HD3 PRO 93 - HB2 PRO 93 3.53 +/- 0.00 39.947% * 97.4649% (0.90 10.00 5.40 129.77) = 99.833% kept HB3 CYS 53 - HB2 PRO 93 3.38 +/- 0.76 58.215% * 0.1077% (0.99 1.00 0.02 0.02) = 0.161% QB PHE 55 - HB2 PRO 93 7.41 +/- 1.15 1.331% * 0.0870% (0.80 1.00 0.02 0.02) = 0.003% T HD2 ARG+ 54 - HB2 PRO 93 10.37 +/- 0.67 0.077% * 1.0868% (1.00 10.00 0.02 0.02) = 0.002% HB2 PHE 59 - HB2 PRO 93 7.85 +/- 0.93 0.419% * 0.0572% (0.53 1.00 0.02 0.02) = 0.001% T HD3 PRO 68 - HB2 PRO 93 20.29 +/- 1.07 0.001% * 0.9427% (0.87 10.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HG3 GLN 30 16.74 +/- 0.84 0.004% * 0.0735% (0.07 10.00 0.02 0.02) = 0.000% T HD3 PRO 93 - HG3 GLN 30 21.80 +/- 1.34 0.001% * 0.0759% (0.07 10.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG3 GLN 30 25.18 +/- 2.01 0.000% * 0.0847% (0.08 10.00 0.02 0.02) = 0.000% HB3 CYS 53 - HG3 GLN 30 20.15 +/- 1.72 0.001% * 0.0084% (0.08 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 GLN 30 18.62 +/- 1.45 0.002% * 0.0045% (0.04 1.00 0.02 0.02) = 0.000% QB PHE 55 - HG3 GLN 30 22.41 +/- 0.96 0.001% * 0.0068% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 4.10 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 = 129.8: * O T HA PRO 93 - HG2 PRO 93 3.97 +/- 0.00 100.000% *100.0000% (1.00 10.00 5.31 129.77) = 100.000% kept Distance limit 4.81 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 = 129.7: * O T HB2 PRO 93 - HG2 PRO 93 2.96 +/- 0.00 88.557% * 98.7141% (1.00 10.00 5.40 129.77) = 99.961% kept T HG3 PRO 52 - HG2 PRO 93 4.69 +/- 1.31 11.058% * 0.3047% (0.31 10.00 0.02 0.54) = 0.039% T HG2 PRO 58 - HG2 PRO 93 9.79 +/- 0.68 0.073% * 0.3047% (0.31 10.00 0.02 0.02) = 0.000% HB VAL 108 - HG2 PRO 93 8.60 +/- 0.69 0.166% * 0.0790% (0.80 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG2 PRO 93 8.86 +/- 0.59 0.136% * 0.0856% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG2 PRO 93 14.23 +/- 0.72 0.008% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HG2 PRO 93 21.57 +/- 1.39 0.001% * 0.2745% (0.28 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 PRO 93 20.42 +/- 0.97 0.001% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HG2 PRO 93 26.32 +/- 2.28 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 PRO 93 26.66 +/- 0.56 0.000% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HG2 PRO 93 33.14 +/- 3.22 0.000% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.45 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 = 129.8: * O T HD2 PRO 93 - HG2 PRO 93 2.30 +/- 0.00 99.994% * 99.7770% (0.73 10.00 4.00 129.77) = 100.000% kept HA THR 77 - HG2 PRO 93 11.75 +/- 0.53 0.006% * 0.1232% (0.90 1.00 0.02 0.02) = 0.000% HB2 TRP 27 - HG2 PRO 93 18.93 +/- 0.51 0.000% * 0.0998% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.57 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 = 0.894, support = 3.99, residual support = 129.3: * O T HD3 PRO 93 - HG2 PRO 93 2.91 +/- 0.00 89.048% * 95.7350% (0.90 10.00 4.00 129.77) = 99.672% kept HB3 CYS 53 - HG2 PRO 93 4.76 +/- 0.98 9.029% * 3.0906% (0.99 1.00 0.58 0.02) = 0.326% QB PHE 55 - HG2 PRO 93 6.22 +/- 0.99 1.652% * 0.0855% (0.80 1.00 0.02 0.02) = 0.002% HB2 PHE 59 - HG2 PRO 93 8.24 +/- 0.96 0.224% * 0.0562% (0.53 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG2 PRO 93 10.49 +/- 0.78 0.046% * 0.1067% (1.00 1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HG2 PRO 93 21.46 +/- 1.09 0.001% * 0.9260% (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 3.02 +/- 0.02 99.840% * 99.2375% (0.84 10.00 2.43 25.30) = 100.000% kept HD2 PRO 52 - HA THR 94 10.10 +/- 0.79 0.079% * 0.0235% (0.20 1.00 0.02 0.02) = 0.000% QB SER 117 - HA THR 94 11.30 +/- 0.47 0.038% * 0.0488% (0.41 1.00 0.02 0.02) = 0.000% QB SER 48 - HA THR 94 13.86 +/- 0.32 0.011% * 0.1097% (0.92 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HA THR 94 13.52 +/- 0.50 0.013% * 0.0816% (0.69 1.00 0.02 0.02) = 0.000% QB SER 85 - HA THR 94 14.42 +/- 0.36 0.009% * 0.0992% (0.84 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA THR 94 16.29 +/- 0.40 0.004% * 0.1188% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA THR 94 16.12 +/- 0.39 0.004% * 0.0908% (0.76 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA THR 94 18.63 +/- 0.43 0.002% * 0.0908% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA THR 94 22.22 +/- 0.73 0.001% * 0.0992% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.89 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 2.62 +/- 0.08 99.965% * 99.7175% (1.00 10.00 2.96 25.30) = 100.000% kept HB3 LYS+ 112 - HA THR 94 12.16 +/- 0.47 0.010% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HA THR 94 12.96 +/- 0.81 0.008% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HA THR 94 11.41 +/- 0.50 0.015% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA THR 94 16.92 +/- 0.47 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 3.02 +/- 0.02 99.901% * 99.9751% (0.84 10.00 2.43 25.30) = 100.000% kept HA LYS+ 74 - HB THR 94 9.64 +/- 0.45 0.099% * 0.0249% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.78 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 = 2.43, residual support = 25.3: * O T QG2 THR 94 - HB THR 94 2.17 +/- 0.01 99.992% * 99.7175% (0.84 10.00 2.43 25.30) = 100.000% kept HG13 ILE 103 - HB THR 94 11.07 +/- 0.44 0.006% * 0.0308% (0.26 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HB THR 94 15.06 +/- 0.45 0.001% * 0.0995% (0.83 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB THR 94 15.81 +/- 0.81 0.001% * 0.0798% (0.67 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB THR 94 17.01 +/- 0.53 0.000% * 0.0724% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.92 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 2.62 +/- 0.08 99.914% * 99.9751% (1.00 10.00 2.96 25.30) = 100.000% kept HA LYS+ 74 - QG2 THR 94 8.62 +/- 0.43 0.086% * 0.0249% (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 1097 (3.95, 1.19, 21.81 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 2.43, residual support = 25.3: * O T HB THR 94 - QG2 THR 94 2.17 +/- 0.01 99.967% * 99.2375% (0.84 10.00 2.43 25.30) = 100.000% kept QB SER 85 - QG2 THR 94 10.43 +/- 0.32 0.008% * 0.0992% (0.84 1.00 0.02 0.02) = 0.000% QB SER 117 - QG2 THR 94 10.27 +/- 0.48 0.009% * 0.0488% (0.41 1.00 0.02 0.02) = 0.000% QB SER 48 - QG2 THR 94 12.43 +/- 0.26 0.003% * 0.1097% (0.92 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QG2 THR 94 10.56 +/- 0.68 0.008% * 0.0235% (0.20 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - QG2 THR 94 13.64 +/- 0.41 0.002% * 0.0908% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QG2 THR 94 13.51 +/- 0.38 0.002% * 0.0816% (0.69 1.00 0.02 0.02) = 0.000% HA ALA 120 - QG2 THR 94 14.41 +/- 0.41 0.001% * 0.1188% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QG2 THR 94 16.57 +/- 0.34 0.001% * 0.0908% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QG2 THR 94 19.05 +/- 0.70 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 3.08 +/- 0.01 100.000% *100.0000% (1.00 10.00 3.44 73.52) = 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 2.56 +/- 0.05 99.994% * 99.8670% (1.00 10.00 4.00 73.52) = 100.000% kept HG2 GLN 116 - HA PHE 95 13.19 +/- 0.47 0.006% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% HG2 GLU- 25 - HA PHE 95 20.26 +/- 0.47 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 3.08 +/- 0.01 100.000% *100.0000% (1.00 10.00 3.44 73.52) = 100.000% kept Distance limit 3.73 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 99.998% * 99.8670% (1.00 10.00 3.31 73.52) = 100.000% kept HG2 GLN 116 - HB2 PHE 95 10.66 +/- 0.41 0.002% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% HG2 GLU- 25 - HB2 PHE 95 23.21 +/- 0.49 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 2.56 +/- 0.05 100.000% *100.0000% (1.00 10.00 4.00 73.52) = 100.000% kept Distance limit 3.39 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 73.52) = 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 3.06 +/- 0.01 98.618% * 99.6213% (0.98 10.00 5.00 115.52) = 99.999% kept HB2 ASP- 105 - HA MET 96 6.28 +/- 0.20 1.340% * 0.0410% (0.40 1.00 0.02 0.02) = 0.001% HB VAL 70 - HA MET 96 12.12 +/- 0.50 0.026% * 0.0761% (0.75 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA MET 96 15.31 +/- 0.69 0.007% * 0.0723% (0.71 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA MET 96 16.27 +/- 0.52 0.004% * 0.0644% (0.63 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA MET 96 17.16 +/- 0.66 0.003% * 0.0684% (0.67 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA MET 96 20.15 +/- 0.40 0.001% * 0.0564% (0.55 1.00 0.02 0.02) = 0.000% Distance limit 3.42 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 2.63 +/- 0.04 99.982% * 99.7402% (0.98 10.00 5.00 115.52) = 100.000% kept HB2 LEU 40 - HA MET 96 11.32 +/- 0.49 0.017% * 0.0799% (0.78 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HA MET 96 22.82 +/- 1.88 0.000% * 0.0865% (0.85 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA MET 96 19.06 +/- 0.46 0.001% * 0.0249% (0.24 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA MET 96 29.79 +/- 2.95 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 2.76 +/- 0.37 99.996% * 99.6261% (0.98 10.00 4.44 115.52) = 100.000% kept T HB2 PRO 52 - HA MET 96 16.00 +/- 1.41 0.004% * 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 2.66 +/- 0.23 99.917% * 99.7437% (0.59 10.00 4.44 115.52) = 100.000% kept HB3 TRP 87 - HA MET 96 8.98 +/- 0.38 0.077% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HA MET 96 15.56 +/- 0.59 0.003% * 0.0457% (0.27 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA MET 96 15.25 +/- 0.40 0.003% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HA MET 96 19.53 +/- 0.79 0.001% * 0.1374% (0.82 1.00 0.02 0.02) = 0.000% Distance limit 4.11 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 3.06 +/- 0.01 99.691% * 99.9773% (0.98 10.00 5.00 115.52) = 100.000% kept HA PHE 72 - HB2 MET 96 8.07 +/- 0.39 0.309% * 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 5.00 115.52) = 100.000% kept HB2 LEU 40 - HB2 MET 96 10.87 +/- 0.58 0.002% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HB2 MET 96 20.74 +/- 1.95 0.000% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB2 MET 96 19.65 +/- 0.50 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB2 MET 96 27.74 +/- 2.91 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 2.90 +/- 0.28 99.997% * 99.6261% (1.00 10.00 4.44 115.52) = 100.000% kept T HB2 PRO 52 - HB2 MET 96 17.21 +/- 1.46 0.003% * 0.3739% (0.38 10.00 0.02 0.02) = 0.000% Distance limit 3.88 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 2.66 +/- 0.16 99.878% * 99.7437% (0.61 10.00 4.44 115.52) = 100.000% kept HB3 TRP 87 - HB2 MET 96 8.32 +/- 0.38 0.117% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 MET 96 17.31 +/- 0.79 0.001% * 0.1374% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 MET 96 15.87 +/- 0.38 0.002% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 MET 96 17.70 +/- 0.47 0.001% * 0.0457% (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 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 2.63 +/- 0.04 99.949% * 99.9773% (0.98 10.00 5.00 115.52) = 100.000% kept HA PHE 72 - HB3 MET 96 9.38 +/- 0.34 0.051% * 0.0227% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.63 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 5.00 115.52) = 100.000% kept HB2 ASP- 105 - HB3 MET 96 8.90 +/- 0.22 0.006% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 70 - HB3 MET 96 13.05 +/- 0.49 0.001% * 0.0761% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 MET 96 14.19 +/- 0.45 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 MET 96 15.97 +/- 0.66 0.000% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% QG GLN 17 - HB3 MET 96 16.76 +/- 0.76 0.000% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 MET 96 17.83 +/- 0.45 0.000% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.46 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 2.54 +/- 0.22 99.998% * 99.6261% (1.00 10.00 4.44 115.52) = 100.000% kept T HB2 PRO 52 - HB3 MET 96 16.03 +/- 1.49 0.002% * 0.3739% (0.38 10.00 0.02 0.02) = 0.000% Distance limit 3.73 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 2.99 +/- 0.13 99.353% * 99.7437% (0.61 10.00 4.44 115.52) = 100.000% kept HB3 TRP 87 - HB3 MET 96 7.01 +/- 0.33 0.639% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB3 MET 96 18.98 +/- 0.75 0.002% * 0.1374% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB3 MET 96 16.20 +/- 0.39 0.004% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB3 MET 96 17.39 +/- 0.47 0.003% * 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 2.76 +/- 0.37 99.934% * 99.6779% (0.98 10.00 4.44 115.52) = 100.000% kept HA PHE 72 - HG2 MET 96 10.66 +/- 0.59 0.061% * 0.0226% (0.22 1.00 0.02 0.02) = 0.000% T HA MET 96 - HB2 PRO 52 16.00 +/- 1.41 0.004% * 0.2928% (0.29 10.00 0.02 0.02) = 0.000% HA PHE 72 - HB2 PRO 52 19.16 +/- 1.19 0.001% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 4.24 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 2.90 +/- 0.28 99.714% * 99.2205% (1.00 10.00 4.44 115.52) = 100.000% kept HB2 ASP- 105 - HG2 MET 96 8.21 +/- 0.53 0.251% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% T HB2 MET 96 - HB2 PRO 52 17.21 +/- 1.46 0.003% * 0.2915% (0.29 10.00 0.02 0.02) = 0.000% HB VAL 70 - HG2 MET 96 13.52 +/- 0.75 0.010% * 0.0758% (0.76 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG2 MET 96 14.77 +/- 1.10 0.006% * 0.0720% (0.73 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HG2 MET 96 16.43 +/- 0.50 0.003% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG2 MET 96 18.16 +/- 0.86 0.002% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 PRO 52 15.69 +/- 1.39 0.005% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG2 MET 96 18.89 +/- 0.75 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 PRO 52 17.38 +/- 1.21 0.002% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% QG GLN 17 - HB2 PRO 52 21.19 +/- 1.30 0.001% * 0.0200% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 70 - HB2 PRO 52 22.26 +/- 1.13 0.001% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB2 PRO 52 27.95 +/- 1.35 0.000% * 0.0165% (0.17 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 PRO 52 30.50 +/- 1.33 0.000% * 0.0212% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.18 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 2.54 +/- 0.22 99.511% * 99.3732% (1.00 10.00 4.44 115.52) = 100.000% kept HB3 ARG+ 54 - HB2 PRO 52 6.57 +/- 0.82 0.474% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HG2 MET 96 12.06 +/- 0.64 0.012% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% T HB3 MET 96 - HB2 PRO 52 16.03 +/- 1.49 0.002% * 0.2919% (0.29 10.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HG2 MET 96 23.35 +/- 2.23 0.000% * 0.0862% (0.87 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG2 MET 96 20.95 +/- 0.65 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HG2 MET 96 30.14 +/- 3.10 0.000% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HB2 PRO 52 24.41 +/- 1.27 0.000% * 0.0234% (0.24 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HB2 PRO 52 29.26 +/- 2.35 0.000% * 0.0253% (0.25 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB2 PRO 52 36.10 +/- 3.64 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 99.981% * 99.2819% (0.61 10.00 4.00 115.52) = 100.000% kept HB3 TRP 87 - HG2 MET 96 7.63 +/- 0.72 0.018% * 0.0364% (0.22 1.00 0.02 0.02) = 0.000% T HB3 ASP- 62 - HB2 PRO 52 15.25 +/- 0.92 0.000% * 0.1071% (0.07 10.00 0.02 0.02) = 0.000% T HG3 MET 96 - HB2 PRO 52 18.34 +/- 1.52 0.000% * 0.2916% (0.18 10.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HG2 MET 96 18.74 +/- 0.90 0.000% * 0.1367% (0.84 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 PRO 52 13.63 +/- 0.77 0.000% * 0.0134% (0.08 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HG2 MET 96 18.19 +/- 0.77 0.000% * 0.0455% (0.28 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HG2 MET 96 17.68 +/- 0.41 0.000% * 0.0364% (0.22 1.00 0.02 0.02) = 0.000% HB3 TRP 87 - HB2 PRO 52 16.60 +/- 1.76 0.000% * 0.0107% (0.07 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 PRO 52 32.88 +/- 1.66 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 2.66 +/- 0.23 99.959% * 99.9773% (0.59 10.00 4.44 115.52) = 100.000% kept HA PHE 72 - HG3 MET 96 10.01 +/- 0.50 0.041% * 0.0227% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 4.18 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 2.66 +/- 0.16 99.792% * 99.6213% (0.61 10.00 4.44 115.52) = 100.000% kept HB2 ASP- 105 - HG3 MET 96 7.72 +/- 0.31 0.188% * 0.0410% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG3 MET 96 12.53 +/- 0.64 0.010% * 0.0761% (0.46 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG3 MET 96 13.66 +/- 0.67 0.006% * 0.0723% (0.44 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HG3 MET 96 16.93 +/- 0.44 0.002% * 0.0644% (0.39 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG3 MET 96 17.66 +/- 0.92 0.001% * 0.0684% (0.42 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG3 MET 96 18.97 +/- 0.48 0.001% * 0.0564% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.01 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 2.99 +/- 0.13 99.949% * 99.7402% (0.61 10.00 4.44 115.52) = 100.000% kept HB2 LEU 40 - HG3 MET 96 10.89 +/- 0.75 0.049% * 0.0799% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HG3 MET 96 22.71 +/- 1.90 0.001% * 0.0865% (0.53 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG3 MET 96 21.35 +/- 0.47 0.001% * 0.0249% (0.15 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HG3 MET 96 29.55 +/- 2.93 0.000% * 0.0685% (0.42 1.00 0.02 0.02) = 0.000% Distance limit 3.14 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 4.00 115.52) = 100.000% kept T HB2 PRO 52 - HG3 MET 96 18.34 +/- 1.52 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 = 62.5: * O T HB2 PHE 97 - HA PHE 97 3.00 +/- 0.06 99.053% * 99.7149% (1.00 10.00 2.89 62.53) = 99.999% kept QE LYS+ 106 - HA PHE 97 8.12 +/- 0.87 0.334% * 0.0724% (0.73 1.00 0.02 11.25) = 0.000% QE LYS+ 99 - HA PHE 97 7.37 +/- 0.57 0.505% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA PHE 97 9.89 +/- 0.85 0.089% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HA PHE 97 13.25 +/- 0.48 0.014% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HA PHE 97 15.16 +/- 0.34 0.006% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.85 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 = 62.5: * O T HB3 PHE 97 - HA PHE 97 2.76 +/- 0.14 99.966% * 99.7224% (0.95 10.00 3.44 62.53) = 100.000% kept HB2 GLU- 100 - HA PHE 97 11.16 +/- 0.40 0.025% * 0.0766% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA PHE 97 14.77 +/- 0.41 0.005% * 0.0881% (0.84 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HA PHE 97 15.89 +/- 0.65 0.003% * 0.0945% (0.90 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HA PHE 97 18.11 +/- 0.75 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 = 62.5: * O T HA PHE 97 - HB2 PHE 97 3.00 +/- 0.06 100.000% *100.0000% (1.00 10.00 2.89 62.53) = 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 = 62.5: * O T HB3 PHE 97 - HB2 PHE 97 1.75 +/- 0.00 99.998% * 99.7224% (0.95 10.00 3.31 62.53) = 100.000% kept HB2 GLU- 100 - HB2 PHE 97 12.19 +/- 0.84 0.001% * 0.0766% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HB2 PHE 97 13.07 +/- 0.37 0.001% * 0.0881% (0.84 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB2 PHE 97 15.85 +/- 0.93 0.000% * 0.0945% (0.90 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HB2 PHE 97 19.92 +/- 0.70 0.000% * 0.0185% (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 1139 (5.36, 2.36, 40.60 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 3.44, residual support = 62.5: * O T HA PHE 97 - HB3 PHE 97 2.76 +/- 0.14 100.000% *100.0000% (0.95 10.00 3.44 62.53) = 100.000% kept Distance limit 3.42 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 = 62.5: * O T HB2 PHE 97 - HB3 PHE 97 1.75 +/- 0.00 99.933% * 99.7149% (0.95 10.00 3.31 62.53) = 100.000% kept QE LYS+ 106 - HB3 PHE 97 7.69 +/- 0.95 0.025% * 0.0724% (0.69 1.00 0.02 11.25) = 0.000% QE LYS+ 99 - HB3 PHE 97 6.72 +/- 0.81 0.040% * 0.0410% (0.39 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HB3 PHE 97 11.35 +/- 0.99 0.002% * 0.0525% (0.50 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HB3 PHE 97 15.90 +/- 0.45 0.000% * 0.0995% (0.94 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HB3 PHE 97 15.58 +/- 0.47 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 = 80.2: * O T QB LEU 98 - HA LEU 98 2.18 +/- 0.05 99.943% * 99.2568% (0.87 10.00 4.97 80.18) = 100.000% kept HD3 LYS+ 121 - HA LEU 98 10.61 +/- 1.49 0.012% * 0.1144% (1.00 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA LEU 98 8.20 +/- 0.40 0.038% * 0.0226% (0.20 1.00 0.02 0.73) = 0.000% HB3 LEU 67 - HA LEU 98 14.07 +/- 2.38 0.002% * 0.0226% (0.20 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LEU 98 17.30 +/- 0.68 0.000% * 0.1142% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA LEU 98 14.19 +/- 0.73 0.001% * 0.0285% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA LEU 98 16.10 +/- 0.32 0.001% * 0.0602% (0.53 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA LEU 98 18.29 +/- 1.02 0.000% * 0.1104% (0.97 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LEU 98 13.70 +/- 0.55 0.002% * 0.0177% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LEU 98 17.32 +/- 0.92 0.000% * 0.0694% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA LEU 98 17.26 +/- 1.00 0.000% * 0.0557% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 61 - HA LEU 98 16.04 +/- 0.36 0.001% * 0.0353% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LEU 98 22.87 +/- 2.45 0.000% * 0.0694% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA LEU 98 20.13 +/- 0.67 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 = 0.992, support = 4.46, residual support = 79.4: * T QD1 LEU 98 - HA LEU 98 2.73 +/- 0.24 82.051% * 95.0152% (1.00 10.00 4.47 80.18) = 98.878% kept QD2 LEU 104 - HA LEU 98 3.59 +/- 0.36 17.940% * 4.9303% (0.31 1.00 3.36 7.77) = 1.122% kept QG2 ILE 19 - HA LEU 98 13.77 +/- 0.96 0.006% * 0.0357% (0.38 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA LEU 98 14.96 +/- 0.68 0.003% * 0.0188% (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 = 0.999, support = 4.32, residual support = 79.3: * T QD2 LEU 98 - HA LEU 98 4.03 +/- 0.08 86.286% * 88.3377% (1.00 10.00 4.35 80.18) = 98.168% kept QG2 VAL 41 - HA LEU 98 5.58 +/- 0.33 13.241% * 10.7426% (0.95 1.00 2.57 30.92) = 1.832% kept T QD1 LEU 80 - HA LEU 98 15.51 +/- 1.13 0.030% * 0.8834% (1.00 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - HA LEU 98 9.91 +/- 0.88 0.442% * 0.0363% (0.41 1.00 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 = 80.2: * O T HA LEU 98 - QB LEU 98 2.18 +/- 0.05 100.000% *100.0000% (0.87 10.00 4.97 80.18) = 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 = 3.5, residual support = 80.2: * O T QD1 LEU 98 - QB LEU 98 2.20 +/- 0.12 98.606% * 99.3996% (0.87 10.00 3.50 80.18) = 100.000% kept QD2 LEU 104 - QB LEU 98 4.63 +/- 0.35 1.384% * 0.0307% (0.27 1.00 0.02 7.77) = 0.000% T QG2 ILE 19 - QB LEU 98 11.21 +/- 0.95 0.007% * 0.3731% (0.33 10.00 0.02 0.02) = 0.000% T QD1 ILE 19 - QB LEU 98 12.25 +/- 0.73 0.004% * 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 = 0.865, support = 3.38, residual support = 77.5: * O T QD2 LEU 98 - QB LEU 98 2.05 +/- 0.05 94.336% * 51.1151% (0.87 10.00 3.41 80.18) = 94.635% kept T QG2 VAL 41 - QB LEU 98 3.30 +/- 0.12 5.653% * 48.3528% (0.82 10.00 2.91 30.92) = 5.364% kept T QD1 LEU 80 - QB LEU 98 12.64 +/- 1.04 0.002% * 0.5112% (0.87 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - QB LEU 98 9.77 +/- 0.81 0.009% * 0.0210% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.01 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 = 4.47, residual support = 80.2: * T HA LEU 98 - QD1 LEU 98 2.73 +/- 0.24 100.000% *100.0000% (1.00 10.00 4.47 80.18) = 100.000% kept Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 1151 (1.41, 0.71, 25.69 ppm): 14 chemical-shift based assignments, quality = 0.867, support = 3.5, residual support = 80.2: * O T QB LEU 98 - QD1 LEU 98 2.20 +/- 0.12 99.780% * 98.1517% (0.87 10.00 3.50 80.18) = 100.000% kept HB VAL 42 - QD1 LEU 98 6.74 +/- 0.62 0.164% * 0.0224% (0.20 1.00 0.02 0.73) = 0.000% T HG LEU 80 - QD1 LEU 98 11.91 +/- 0.91 0.005% * 0.5508% (0.49 10.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 98 10.31 +/- 1.04 0.013% * 0.1132% (1.00 1.00 0.02 0.02) = 0.000% T HG12 ILE 19 - QD1 LEU 98 13.89 +/- 1.02 0.002% * 0.6863% (0.61 10.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD1 LEU 98 12.70 +/- 0.96 0.003% * 0.1092% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 98 12.78 +/- 0.65 0.003% * 0.1129% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD1 LEU 98 12.04 +/- 0.39 0.004% * 0.0595% (0.53 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QD1 LEU 98 10.13 +/- 0.79 0.013% * 0.0175% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 98 12.08 +/- 0.79 0.004% * 0.0282% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 61 - QD1 LEU 98 12.83 +/- 0.54 0.003% * 0.0349% (0.31 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 LEU 98 12.76 +/- 1.70 0.004% * 0.0224% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 98 19.15 +/- 1.97 0.000% * 0.0686% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 98 16.83 +/- 0.78 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 = 2.76, residual support = 80.2: * O T QD2 LEU 98 - QD1 LEU 98 2.01 +/- 0.06 97.379% * 98.8770% (1.00 10.00 2.76 80.18) = 99.997% kept QG2 VAL 41 - QD1 LEU 98 4.16 +/- 0.68 2.598% * 0.0935% (0.95 1.00 0.02 30.92) = 0.003% T QD1 LEU 80 - QD1 LEU 98 10.92 +/- 0.92 0.005% * 0.9888% (1.00 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - QD1 LEU 98 8.66 +/- 0.77 0.018% * 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 = 4.35, residual support = 80.2: * T HA LEU 98 - QD2 LEU 98 4.03 +/- 0.08 99.965% * 99.4301% (1.00 10.00 4.35 80.18) = 100.000% kept T HA LEU 98 - QD1 LEU 80 15.51 +/- 1.13 0.035% * 0.5699% (0.57 10.00 0.02 0.02) = 0.000% Distance limit 4.33 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 = 0.785, support = 3.58, residual support = 80.2: * O T QB LEU 98 - QD2 LEU 98 2.05 +/- 0.05 45.269% * 57.9339% (0.87 10.00 3.41 80.18) = 77.338% kept O T HB2 LEU 80 - QD1 LEU 80 2.49 +/- 0.31 17.171% * 36.9460% (0.55 10.00 4.26 80.49) = 18.708% kept O HG LEU 80 - QD1 LEU 80 2.12 +/- 0.01 37.442% * 3.5811% (0.28 1.00 3.84 80.49) = 3.954% kept HB3 LYS+ 74 - QD1 LEU 80 7.49 +/- 1.13 0.026% * 0.0382% (0.57 1.00 0.02 0.02) = 0.000% T HB2 LEU 80 - QD2 LEU 98 11.76 +/- 0.88 0.001% * 0.6446% (0.97 10.00 0.02 0.02) = 0.000% HB VAL 42 - QD2 LEU 98 6.74 +/- 0.58 0.040% * 0.0132% (0.20 1.00 0.02 0.73) = 0.000% T QB LEU 98 - QD1 LEU 80 12.64 +/- 1.04 0.001% * 0.3321% (0.50 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - QD1 LEU 80 7.68 +/- 1.03 0.024% * 0.0059% (0.09 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QD2 LEU 98 8.95 +/- 0.70 0.007% * 0.0103% (0.15 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD2 LEU 98 12.34 +/- 1.06 0.001% * 0.0668% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD2 LEU 98 10.83 +/- 0.84 0.002% * 0.0325% (0.49 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD2 LEU 98 12.26 +/- 0.68 0.001% * 0.0666% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD2 LEU 98 10.20 +/- 0.57 0.003% * 0.0167% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD1 LEU 80 11.28 +/- 1.00 0.002% * 0.0232% (0.35 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD2 LEU 98 12.70 +/- 0.75 0.001% * 0.0405% (0.61 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 80 16.66 +/- 2.92 0.001% * 0.0232% (0.35 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD2 LEU 98 13.22 +/- 0.37 0.001% * 0.0351% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD1 LEU 80 13.02 +/- 1.06 0.001% * 0.0201% (0.30 1.00 0.02 0.02) = 0.000% QB ALA 61 - QD2 LEU 98 13.20 +/- 0.55 0.001% * 0.0206% (0.31 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD2 LEU 98 12.93 +/- 1.70 0.001% * 0.0132% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 61 - QD1 LEU 80 12.55 +/- 1.00 0.001% * 0.0118% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 42 - QD1 LEU 80 12.66 +/- 1.08 0.001% * 0.0076% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD2 LEU 98 18.08 +/- 2.32 0.000% * 0.0405% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 80 13.71 +/- 1.48 0.001% * 0.0095% (0.14 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD2 LEU 98 17.06 +/- 0.92 0.000% * 0.0132% (0.20 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 80 21.66 +/- 1.19 0.000% * 0.0383% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 80 17.80 +/- 1.41 0.000% * 0.0076% (0.11 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 LEU 80 18.10 +/- 1.26 0.000% * 0.0076% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.61 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 = 2.76, residual support = 80.2: * O T QD1 LEU 98 - QD2 LEU 98 2.01 +/- 0.06 99.750% * 98.8641% (1.00 10.00 2.76 80.18) = 100.000% kept T QD2 LEU 104 - QD2 LEU 98 6.16 +/- 0.32 0.134% * 0.3051% (0.31 10.00 0.02 7.77) = 0.000% T QD1 LEU 98 - QD1 LEU 80 10.92 +/- 0.92 0.005% * 0.5667% (0.57 10.00 0.02 0.02) = 0.000% QG2 ILE 19 - QD1 LEU 80 7.09 +/- 0.85 0.075% * 0.0213% (0.22 1.00 0.02 0.02) = 0.000% QG2 ILE 19 - QD2 LEU 98 9.49 +/- 0.82 0.011% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 LEU 80 8.71 +/- 0.92 0.021% * 0.0112% (0.11 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD2 LEU 98 10.67 +/- 0.65 0.005% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - QD1 LEU 80 15.99 +/- 0.95 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 = 176.3: * O T HG3 LYS+ 99 - HA LYS+ 99 2.80 +/- 0.47 98.625% * 98.7502% (1.00 10.00 6.44 176.30) = 99.999% kept QG2 THR 39 - HA LYS+ 99 6.31 +/- 0.34 1.100% * 0.0639% (0.65 1.00 0.02 0.02) = 0.001% T HG3 LYS+ 38 - HA LYS+ 99 8.98 +/- 0.59 0.144% * 0.3706% (0.38 10.00 0.02 0.02) = 0.001% HG LEU 71 - HA LYS+ 99 9.09 +/- 0.86 0.117% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - HA LYS+ 99 18.80 +/- 0.41 0.002% * 0.4060% (0.41 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA LYS+ 99 15.74 +/- 0.98 0.005% * 0.0934% (0.95 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA LYS+ 99 17.95 +/- 1.28 0.002% * 0.0985% (1.00 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA LYS+ 99 16.43 +/- 0.59 0.004% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA LYS+ 99 20.42 +/- 1.52 0.001% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HA LYS+ 99 22.56 +/- 0.48 0.001% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.06 A, kept. Peak 1161 (1.70, 4.38, 58.15 ppm): 10 chemical-shift based assignments, quality = 0.541, support = 6.07, residual support = 176.3: O T HB3 LYS+ 99 - HA LYS+ 99 2.77 +/- 0.27 89.250% * 28.6795% (0.41 10.00 6.14 176.30) = 77.915% kept * T QD LYS+ 99 - HA LYS+ 99 4.02 +/- 0.09 10.400% * 69.7607% (1.00 10.00 5.82 176.30) = 22.085% kept T QD LYS+ 106 - HA LYS+ 99 11.09 +/- 0.83 0.027% * 0.6961% (1.00 10.00 0.02 0.02) = 0.001% QD LYS+ 102 - HA LYS+ 99 7.76 +/- 0.91 0.306% * 0.0155% (0.22 1.00 0.02 1.41) = 0.000% T HB2 LEU 123 - HA LYS+ 99 14.68 +/- 0.87 0.005% * 0.2868% (0.41 10.00 0.02 0.02) = 0.000% T QG1 ILE 56 - HA LYS+ 99 16.88 +/- 0.42 0.002% * 0.3670% (0.53 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 99 13.21 +/- 0.91 0.009% * 0.0644% (0.92 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 99 22.71 +/- 0.62 0.000% * 0.0559% (0.80 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LYS+ 99 23.30 +/- 0.69 0.000% * 0.0479% (0.69 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 99 22.53 +/- 0.35 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 = 7.04, residual support = 176.3: * O T HG2 LYS+ 99 - HA LYS+ 99 2.73 +/- 0.41 98.646% * 98.5233% (1.00 10.00 7.04 176.30) = 99.998% kept T HG2 LYS+ 38 - HA LYS+ 99 8.56 +/- 0.30 0.152% * 0.9657% (0.98 10.00 0.02 0.02) = 0.002% HG LEU 98 - HA LYS+ 99 6.09 +/- 0.31 1.127% * 0.0219% (0.22 1.00 0.02 15.41) = 0.000% HB2 LEU 31 - HA LYS+ 99 11.18 +/- 0.68 0.032% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 99 12.40 +/- 1.26 0.021% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA LYS+ 99 13.42 +/- 0.42 0.010% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 99 15.26 +/- 0.52 0.005% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA LYS+ 99 18.60 +/- 0.45 0.001% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA LYS+ 99 17.44 +/- 0.35 0.002% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA LYS+ 99 19.89 +/- 0.97 0.001% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LYS+ 99 21.78 +/- 0.63 0.001% * 0.0884% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 99 18.28 +/- 0.40 0.002% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.05 A, kept. Peak 1163 (3.01, 4.38, 58.15 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.59, residual support = 176.3: * T QE LYS+ 99 - HA LYS+ 99 3.67 +/- 0.36 97.634% * 98.3577% (1.00 10.00 5.59 176.30) = 99.990% kept T QE LYS+ 102 - HA LYS+ 99 8.30 +/- 0.72 0.879% * 0.6756% (0.69 10.00 0.02 1.41) = 0.006% T QE LYS+ 38 - HA LYS+ 99 9.51 +/- 0.37 0.392% * 0.8821% (0.90 10.00 0.02 0.02) = 0.004% HB2 PHE 97 - HA LYS+ 99 8.02 +/- 0.53 1.077% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HA LYS+ 99 15.83 +/- 0.58 0.018% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 4.13 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 = 176.3: * O T HA LYS+ 99 - HB2 LYS+ 99 2.76 +/- 0.27 93.932% * 99.5483% (1.00 10.00 7.00 176.30) = 99.998% kept HA LEU 40 - HB2 LYS+ 99 4.46 +/- 0.65 5.979% * 0.0248% (0.25 1.00 0.02 14.97) = 0.002% HA ASN 35 - HB2 LYS+ 99 9.58 +/- 0.73 0.070% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 LYS+ 99 12.30 +/- 1.28 0.013% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 LYS+ 99 20.61 +/- 0.96 0.001% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HB2 LYS+ 99 20.63 +/- 0.67 0.001% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HA PHE 59 - HB2 LYS+ 99 17.06 +/- 0.89 0.002% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB2 LYS+ 99 18.75 +/- 1.78 0.001% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 LYS+ 99 20.77 +/- 1.00 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 LYS+ 99 24.09 +/- 2.52 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 = 176.3: * O T HG3 LYS+ 99 - HB2 LYS+ 99 2.51 +/- 0.17 99.827% * 98.7502% (1.00 10.00 6.44 176.30) = 100.000% kept QG2 THR 39 - HB2 LYS+ 99 7.89 +/- 0.64 0.133% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HB2 LYS+ 99 10.47 +/- 0.69 0.021% * 0.3706% (0.38 10.00 0.02 0.02) = 0.000% HG LEU 71 - HB2 LYS+ 99 11.53 +/- 1.14 0.015% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - HB2 LYS+ 99 19.58 +/- 0.46 0.000% * 0.4060% (0.41 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB2 LYS+ 99 17.92 +/- 1.27 0.001% * 0.0934% (0.95 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB2 LYS+ 99 19.39 +/- 1.59 0.001% * 0.0985% (1.00 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HB2 LYS+ 99 16.76 +/- 0.67 0.001% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 91 - HB2 LYS+ 99 20.88 +/- 1.77 0.000% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB2 LYS+ 99 21.90 +/- 0.78 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 = 0.566, support = 5.07, residual support = 176.3: O HB3 LYS+ 99 - HB2 LYS+ 99 1.75 +/- 0.00 88.813% * 25.6170% (0.41 4.85 176.30) = 73.631% kept * O QD LYS+ 99 - HB2 LYS+ 99 2.51 +/- 0.17 11.144% * 73.1135% (1.00 5.69 176.30) = 26.369% kept QD LYS+ 102 - HB2 LYS+ 99 7.02 +/- 1.15 0.040% * 0.0572% (0.22 0.02 1.41) = 0.000% QD LYS+ 106 - HB2 LYS+ 99 10.47 +/- 0.59 0.002% * 0.2562% (1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB2 LYS+ 99 15.19 +/- 1.07 0.000% * 0.2371% (0.92 0.02 0.02) = 0.000% HB2 LEU 123 - HB2 LYS+ 99 13.55 +/- 1.04 0.000% * 0.1056% (0.41 0.02 0.02) = 0.000% QG1 ILE 56 - HB2 LYS+ 99 16.97 +/- 0.67 0.000% * 0.1351% (0.53 0.02 0.02) = 0.000% HB3 MET 92 - HB2 LYS+ 99 22.92 +/- 0.79 0.000% * 0.2056% (0.80 0.02 0.02) = 0.000% HD2 LYS+ 111 - HB2 LYS+ 99 22.41 +/- 0.84 0.000% * 0.1764% (0.69 0.02 0.02) = 0.000% HG3 PRO 93 - HB2 LYS+ 99 22.91 +/- 0.71 0.000% * 0.0964% (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 = 7.04, residual support = 176.3: * O HG2 LYS+ 99 - HB2 LYS+ 99 3.02 +/- 0.09 99.250% * 98.2774% (1.00 7.04 176.30) = 99.999% kept HG LEU 98 - HB2 LYS+ 99 7.14 +/- 0.33 0.605% * 0.0622% (0.22 0.02 15.41) = 0.000% HG2 LYS+ 38 - HB2 LYS+ 99 10.27 +/- 0.40 0.066% * 0.2738% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HB2 LYS+ 99 11.57 +/- 1.34 0.044% * 0.0862% (0.31 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 LYS+ 99 13.57 +/- 0.73 0.013% * 0.2333% (0.84 0.02 0.02) = 0.000% HB2 LEU 63 - HB2 LYS+ 99 13.96 +/- 1.00 0.011% * 0.1582% (0.57 0.02 0.02) = 0.000% HB3 ASP- 44 - HB2 LYS+ 99 16.32 +/- 0.99 0.004% * 0.1252% (0.45 0.02 0.02) = 0.000% QB ALA 88 - HB2 LYS+ 99 18.98 +/- 0.48 0.002% * 0.2029% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB2 LYS+ 99 20.99 +/- 0.83 0.001% * 0.2505% (0.90 0.02 0.02) = 0.000% QG2 THR 77 - HB2 LYS+ 99 18.29 +/- 0.61 0.002% * 0.0953% (0.34 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 LYS+ 99 21.61 +/- 1.23 0.001% * 0.1919% (0.69 0.02 0.02) = 0.000% QB ALA 84 - HB2 LYS+ 99 19.25 +/- 0.55 0.002% * 0.0431% (0.15 0.02 0.02) = 0.000% Distance limit 3.10 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 = 5.29, residual support = 176.3: * QE LYS+ 99 - HB2 LYS+ 99 3.35 +/- 0.60 96.788% * 99.0846% (1.00 5.29 176.30) = 99.993% kept QE LYS+ 102 - HB2 LYS+ 99 7.57 +/- 1.17 1.865% * 0.2574% (0.69 0.02 1.41) = 0.005% HB2 PHE 97 - HB2 LYS+ 99 7.48 +/- 0.72 1.181% * 0.1540% (0.41 0.02 0.02) = 0.002% QE LYS+ 38 - HB2 LYS+ 99 10.59 +/- 0.53 0.160% * 0.3360% (0.90 0.02 0.02) = 0.001% HB3 TRP 27 - HB2 LYS+ 99 17.93 +/- 0.73 0.006% * 0.1680% (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 = 176.3: * O T HA LYS+ 99 - HG3 LYS+ 99 2.80 +/- 0.47 77.824% * 97.9094% (1.00 10.00 6.44 176.30) = 99.993% kept HA LEU 40 - HG3 LYS+ 99 3.79 +/- 1.00 18.302% * 0.0244% (0.25 1.00 0.02 14.97) = 0.006% HA ASN 35 - HG3 LYS+ 38 5.33 +/- 0.43 3.444% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HA ASN 35 - HG3 LYS+ 99 8.35 +/- 0.80 0.162% * 0.0945% (0.97 1.00 0.02 0.02) = 0.000% T HA LYS+ 99 - HG3 LYS+ 38 8.98 +/- 0.59 0.120% * 0.1022% (0.10 10.00 0.02 0.02) = 0.000% HA LEU 123 - HG3 LYS+ 99 12.48 +/- 1.30 0.014% * 0.0849% (0.87 1.00 0.02 0.02) = 0.000% T HA LYS+ 99 - HG12 ILE 89 18.80 +/- 0.41 0.001% * 0.3971% (0.41 10.00 0.02 0.02) = 0.000% T HA ILE 56 - HG3 LYS+ 99 21.98 +/- 1.00 0.000% * 0.9262% (0.95 10.00 0.02 0.02) = 0.000% HA LEU 40 - HG3 LYS+ 38 8.96 +/- 0.32 0.115% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG12 ILE 89 16.80 +/- 0.88 0.003% * 0.0376% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG3 LYS+ 99 22.39 +/- 0.76 0.000% * 0.0818% (0.84 1.00 0.02 0.02) = 0.000% HA PHE 59 - HG3 LYS+ 99 18.11 +/- 0.93 0.001% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% HA ASN 35 - HG12 ILE 89 20.79 +/- 0.68 0.001% * 0.0383% (0.39 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG3 LYS+ 99 17.77 +/- 1.95 0.002% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG12 ILE 89 21.62 +/- 0.72 0.001% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HA PHE 59 - HG12 ILE 89 18.86 +/- 0.38 0.001% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG3 LYS+ 38 18.93 +/- 1.20 0.001% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG12 ILE 89 19.16 +/- 0.49 0.001% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% T HA ILE 56 - HG3 LYS+ 38 28.37 +/- 0.77 0.000% * 0.0966% (0.10 10.00 0.02 0.02) = 0.000% HA LEU 123 - HG12 ILE 89 25.17 +/- 0.61 0.000% * 0.0344% (0.35 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG3 LYS+ 99 21.54 +/- 1.04 0.000% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% HA SER 13 - HG3 LYS+ 99 22.83 +/- 2.70 0.000% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG12 ILE 89 20.37 +/- 0.34 0.001% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG3 LYS+ 38 17.79 +/- 1.97 0.002% * 0.0014% (0.01 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG12 ILE 89 24.55 +/- 1.26 0.000% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HA SER 13 - HG3 LYS+ 38 21.02 +/- 3.11 0.001% * 0.0014% (0.01 1.00 0.02 0.02) = 0.000% HA SER 13 - HG12 ILE 89 29.42 +/- 2.71 0.000% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HA PHE 59 - HG3 LYS+ 38 24.49 +/- 0.50 0.000% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG3 LYS+ 38 30.26 +/- 0.65 0.000% * 0.0085% (0.09 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG3 LYS+ 38 26.98 +/- 0.53 0.000% * 0.0016% (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 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 = 0.897, support = 4.79, residual support = 180.5: * O T QE LYS+ 99 - HG3 LYS+ 99 2.61 +/- 0.57 42.109% * 89.0505% (1.00 10.00 4.85 176.30) = 88.621% kept O T QE LYS+ 38 - HG3 LYS+ 38 2.36 +/- 0.27 57.768% * 8.3338% (0.09 10.00 4.26 213.06) = 11.378% kept T QE LYS+ 102 - HG3 LYS+ 99 8.68 +/- 1.33 0.048% * 0.6117% (0.69 10.00 0.02 1.41) = 0.001% T QE LYS+ 38 - HG3 LYS+ 99 8.80 +/- 0.48 0.024% * 0.7986% (0.90 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 38 8.84 +/- 0.80 0.025% * 0.0929% (0.10 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - HG3 LYS+ 99 9.50 +/- 0.67 0.014% * 0.0366% (0.41 1.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 38 12.29 +/- 1.70 0.004% * 0.0638% (0.07 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HG12 ILE 89 16.67 +/- 1.09 0.001% * 0.2481% (0.28 10.00 0.02 0.02) = 0.000% HB3 TRP 27 - HG12 ILE 89 11.57 +/- 0.90 0.005% * 0.0162% (0.18 1.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HG12 ILE 89 19.42 +/- 0.66 0.000% * 0.3611% (0.41 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - HG12 ILE 89 14.51 +/- 0.67 0.001% * 0.0148% (0.17 1.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HG12 ILE 89 24.20 +/- 0.75 0.000% * 0.3239% (0.36 10.00 0.02 0.02) = 0.000% HB3 TRP 27 - HG3 LYS+ 99 18.36 +/- 0.90 0.000% * 0.0399% (0.45 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HG3 LYS+ 38 16.93 +/- 0.72 0.000% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HG3 LYS+ 38 19.56 +/- 0.60 0.000% * 0.0042% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.59 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 = 5.82, residual support = 176.3: * T HA LYS+ 99 - QD LYS+ 99 4.02 +/- 0.09 73.287% * 95.6295% (1.00 10.00 5.82 176.30) = 99.983% kept HA LEU 40 - QD LYS+ 99 4.85 +/- 0.39 25.233% * 0.0238% (0.25 1.00 0.02 14.97) = 0.009% T HA LEU 123 - QD LYS+ 99 9.97 +/- 0.96 0.385% * 0.8295% (0.87 10.00 0.02 0.02) = 0.005% T HA LYS+ 99 - QD LYS+ 106 11.09 +/- 0.83 0.189% * 0.7700% (0.81 10.00 0.02 0.02) = 0.002% HA ASN 35 - QD LYS+ 99 9.41 +/- 0.65 0.505% * 0.0923% (0.97 1.00 0.02 0.02) = 0.001% T HA ILE 56 - QD LYS+ 106 14.00 +/- 1.28 0.047% * 0.7283% (0.76 10.00 0.02 0.02) = 0.000% T HA LEU 123 - QD LYS+ 106 15.49 +/- 0.86 0.024% * 0.6679% (0.70 10.00 0.02 0.02) = 0.000% T HA ILE 56 - QD LYS+ 99 19.38 +/- 0.85 0.006% * 0.9046% (0.95 10.00 0.02 0.02) = 0.000% HA ASP- 113 - QD LYS+ 106 13.54 +/- 1.56 0.065% * 0.0643% (0.67 1.00 0.02 0.02) = 0.000% HA LEU 40 - QD LYS+ 106 12.07 +/- 0.82 0.113% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% HA ASN 35 - QD LYS+ 106 15.85 +/- 1.33 0.024% * 0.0743% (0.78 1.00 0.02 0.02) = 0.000% HA PHE 59 - QD LYS+ 106 13.62 +/- 0.80 0.052% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QD LYS+ 99 18.89 +/- 0.60 0.007% * 0.0799% (0.84 1.00 0.02 0.02) = 0.000% HA PHE 59 - QD LYS+ 99 15.78 +/- 0.62 0.020% * 0.0238% (0.25 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QD LYS+ 99 16.89 +/- 1.44 0.015% * 0.0129% (0.14 1.00 0.02 0.02) = 0.000% HA PRO 58 - QD LYS+ 106 17.05 +/- 0.73 0.013% * 0.0119% (0.12 1.00 0.02 0.02) = 0.000% HA PRO 58 - QD LYS+ 99 19.11 +/- 0.67 0.006% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% HA SER 13 - QD LYS+ 99 21.49 +/- 2.21 0.004% * 0.0129% (0.14 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QD LYS+ 106 21.53 +/- 1.51 0.004% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% HA SER 13 - QD LYS+ 106 26.69 +/- 2.09 0.001% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.10 A, kept. Peak 1179 (1.33, 1.70, 30.22 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.83, residual support = 176.3: * O HG2 LYS+ 99 - QD LYS+ 99 2.34 +/- 0.16 99.463% * 91.6617% (1.00 1.00 5.83 176.30) = 99.999% kept T HG2 LYS+ 111 - QD LYS+ 106 10.46 +/- 1.46 0.020% * 2.2714% (0.72 10.00 0.02 0.02) = 0.001% HG LEU 98 - QD LYS+ 106 7.41 +/- 1.61 0.296% * 0.0564% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD LYS+ 99 9.02 +/- 0.40 0.033% * 0.3083% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 99 8.91 +/- 1.13 0.073% * 0.0971% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 106 10.09 +/- 1.02 0.020% * 0.1839% (0.58 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 99 8.57 +/- 0.27 0.046% * 0.0700% (0.22 1.00 0.02 15.41) = 0.000% HG2 LYS+ 99 - QD LYS+ 106 12.58 +/- 0.69 0.005% * 0.2533% (0.81 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 106 11.76 +/- 1.12 0.008% * 0.1136% (0.36 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 106 11.22 +/- 0.88 0.010% * 0.0864% (0.27 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 99 19.98 +/- 0.63 0.000% * 2.8212% (0.90 10.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 99 13.01 +/- 0.72 0.004% * 0.1781% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 99 13.87 +/- 0.61 0.003% * 0.2628% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 106 13.18 +/- 0.61 0.004% * 0.1434% (0.46 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 106 14.71 +/- 1.70 0.002% * 0.2116% (0.67 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 106 12.03 +/- 1.11 0.007% * 0.0391% (0.12 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 106 15.83 +/- 1.96 0.001% * 0.1740% (0.55 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 99 16.05 +/- 0.69 0.001% * 0.1410% (0.45 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD LYS+ 106 18.10 +/- 1.04 0.001% * 0.2483% (0.79 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 106 15.43 +/- 0.83 0.001% * 0.0782% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 99 18.85 +/- 0.38 0.000% * 0.2284% (0.73 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 99 17.98 +/- 0.41 0.001% * 0.1073% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 99 21.34 +/- 0.96 0.000% * 0.2161% (0.69 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 99 19.01 +/- 0.43 0.000% * 0.0485% (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 = 176.3: * O T HG3 LYS+ 99 - QD LYS+ 99 2.38 +/- 0.17 99.637% * 94.6730% (1.00 10.00 5.27 176.30) = 99.999% kept T HG3 LYS+ 38 - QD LYS+ 99 8.92 +/- 0.65 0.046% * 0.3553% (0.38 10.00 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 99 6.87 +/- 0.46 0.225% * 0.0612% (0.65 1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - QD LYS+ 106 10.38 +/- 1.35 0.022% * 0.3134% (0.33 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 106 12.49 +/- 0.58 0.005% * 0.7623% (0.81 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 106 11.57 +/- 1.31 0.011% * 0.2600% (0.27 10.00 0.02 0.02) = 0.000% T QG2 ILE 56 - QD LYS+ 106 10.76 +/- 0.94 0.014% * 0.1697% (0.18 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 106 14.99 +/- 1.34 0.002% * 0.7606% (0.80 10.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 99 11.18 +/- 0.82 0.012% * 0.0938% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 106 11.92 +/- 2.29 0.015% * 0.0493% (0.52 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 99 18.78 +/- 1.24 0.001% * 0.9446% (1.00 10.00 0.02 0.02) = 0.000% T QG2 ILE 56 - QD LYS+ 99 16.05 +/- 0.55 0.001% * 0.2108% (0.22 10.00 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 106 13.56 +/- 0.73 0.003% * 0.0493% (0.52 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QD LYS+ 106 18.62 +/- 1.39 0.001% * 0.2861% (0.30 10.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 106 15.43 +/- 1.60 0.002% * 0.0756% (0.80 1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - QD LYS+ 99 19.72 +/- 0.36 0.000% * 0.3892% (0.41 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 99 16.80 +/- 0.93 0.001% * 0.0896% (0.95 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 99 20.76 +/- 0.54 0.000% * 0.3229% (0.34 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 106 19.09 +/- 1.09 0.000% * 0.0721% (0.76 1.00 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 99 20.31 +/- 1.51 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 = 4.53, residual support = 176.3: * O T QE LYS+ 99 - QD LYS+ 99 2.10 +/- 0.03 99.640% * 96.3213% (1.00 10.00 4.53 176.30) = 99.999% kept T QE LYS+ 102 - QD LYS+ 99 8.09 +/- 1.14 0.042% * 0.6616% (0.69 10.00 0.02 1.41) = 0.000% T QE LYS+ 38 - QD LYS+ 99 8.91 +/- 0.54 0.019% * 0.8638% (0.90 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - QD LYS+ 106 9.12 +/- 1.33 0.024% * 0.5327% (0.55 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - QD LYS+ 106 5.87 +/- 0.49 0.233% * 0.0319% (0.33 1.00 0.02 11.25) = 0.000% T QE LYS+ 99 - QD LYS+ 106 11.28 +/- 0.76 0.004% * 0.7755% (0.81 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - QD LYS+ 99 8.12 +/- 0.65 0.036% * 0.0396% (0.41 1.00 0.02 0.02) = 0.000% T QE LYS+ 38 - QD LYS+ 106 17.74 +/- 0.81 0.000% * 0.6955% (0.72 10.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 106 15.24 +/- 1.57 0.001% * 0.0348% (0.36 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 99 17.89 +/- 0.61 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 = 0.978, support = 5.49, residual support = 171.5: * T HA LYS+ 99 - QE LYS+ 99 3.67 +/- 0.36 42.647% * 95.9213% (1.00 10.00 5.59 176.30) = 97.023% kept HA LEU 40 - QE LYS+ 99 3.50 +/- 0.44 53.461% * 2.3402% (0.25 1.00 1.96 14.97) = 2.967% kept T HA LYS+ 99 - QE LYS+ 102 8.30 +/- 0.72 0.375% * 0.6542% (0.68 10.00 0.02 1.41) = 0.006% HA ASN 35 - QE LYS+ 38 6.05 +/- 0.51 2.409% * 0.0250% (0.26 1.00 0.02 0.02) = 0.001% T HA LYS+ 99 - QE LYS+ 38 9.51 +/- 0.37 0.143% * 0.2588% (0.27 10.00 0.02 0.02) = 0.001% HA LEU 123 - QE LYS+ 99 8.79 +/- 0.95 0.328% * 0.0832% (0.87 1.00 0.02 0.02) = 0.001% HA ASN 35 - QE LYS+ 99 8.98 +/- 0.75 0.224% * 0.0926% (0.97 1.00 0.02 0.02) = 0.000% HA ASN 35 - QE LYS+ 102 10.92 +/- 1.39 0.120% * 0.0631% (0.66 1.00 0.02 0.02) = 0.000% HA LEU 40 - QE LYS+ 102 10.25 +/- 0.84 0.110% * 0.0163% (0.17 1.00 0.02 0.02) = 0.000% HA LEU 40 - QE LYS+ 38 9.67 +/- 0.29 0.128% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HA PHE 59 - QE LYS+ 99 14.48 +/- 0.54 0.011% * 0.0239% (0.25 1.00 0.02 0.02) = 0.000% HA ILE 56 - QE LYS+ 99 18.27 +/- 0.74 0.003% * 0.0907% (0.95 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QE LYS+ 99 18.40 +/- 0.80 0.003% * 0.0801% (0.84 1.00 0.02 0.02) = 0.000% HA LEU 123 - QE LYS+ 102 17.77 +/- 1.13 0.003% * 0.0567% (0.59 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QE LYS+ 99 14.98 +/- 1.47 0.011% * 0.0130% (0.14 1.00 0.02 0.02) = 0.000% HA LEU 123 - QE LYS+ 38 18.19 +/- 1.32 0.003% * 0.0224% (0.23 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QE LYS+ 102 21.85 +/- 1.25 0.001% * 0.0546% (0.57 1.00 0.02 0.02) = 0.000% HA ILE 56 - QE LYS+ 102 22.44 +/- 0.99 0.001% * 0.0619% (0.65 1.00 0.02 0.02) = 0.000% HA PRO 58 - QE LYS+ 99 17.59 +/- 0.61 0.003% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% HA SER 13 - QE LYS+ 99 19.68 +/- 2.23 0.002% * 0.0130% (0.14 1.00 0.02 0.02) = 0.000% HA PHE 59 - QE LYS+ 102 20.50 +/- 0.61 0.001% * 0.0163% (0.17 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QE LYS+ 38 17.42 +/- 1.89 0.005% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HA SER 13 - QE LYS+ 38 20.00 +/- 3.17 0.004% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QE LYS+ 102 22.59 +/- 1.76 0.001% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% HA ILE 56 - QE LYS+ 38 27.02 +/- 0.75 0.000% * 0.0245% (0.26 1.00 0.02 0.02) = 0.000% HA PRO 58 - QE LYS+ 102 23.88 +/- 0.41 0.001% * 0.0101% (0.11 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QE LYS+ 38 28.46 +/- 0.75 0.000% * 0.0216% (0.23 1.00 0.02 0.02) = 0.000% HA PHE 59 - QE LYS+ 38 23.54 +/- 0.59 0.001% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HA SER 13 - QE LYS+ 102 27.02 +/- 2.40 0.000% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% HA PRO 58 - QE LYS+ 38 25.81 +/- 0.58 0.000% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.01 A, kept. Peak 1189 (1.72, 3.01, 42.52 ppm): 18 chemical-shift based assignments, quality = 0.461, support = 4.6, residual support = 176.3: O T QD LYS+ 99 - QE LYS+ 99 2.10 +/- 0.03 87.351% * 59.3751% (0.41 10.00 4.53 176.30) = 91.549% kept HB3 LYS+ 99 - QE LYS+ 99 3.30 +/- 0.65 12.496% * 38.3099% (1.00 1.00 5.31 176.30) = 8.450% kept T QD LYS+ 99 - QE LYS+ 102 8.09 +/- 1.14 0.036% * 0.4049% (0.28 10.00 0.02 1.41) = 0.000% T QD LYS+ 106 - QE LYS+ 102 9.12 +/- 1.33 0.021% * 0.3697% (0.26 10.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QE LYS+ 102 7.52 +/- 1.19 0.067% * 0.0985% (0.68 1.00 0.02 1.41) = 0.000% T QD LYS+ 99 - QE LYS+ 38 8.91 +/- 0.54 0.016% * 0.1602% (0.11 10.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 99 11.28 +/- 0.76 0.004% * 0.5420% (0.38 10.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QE LYS+ 38 10.58 +/- 0.57 0.006% * 0.0390% (0.27 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 99 15.37 +/- 0.52 0.001% * 0.1416% (0.98 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 99 13.78 +/- 0.81 0.001% * 0.0322% (0.22 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 38 17.74 +/- 0.81 0.000% * 0.1462% (0.10 10.00 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 102 18.22 +/- 0.80 0.000% * 0.0965% (0.67 1.00 0.02 0.02) = 0.000% HB ILE 89 - QE LYS+ 102 18.54 +/- 1.13 0.000% * 0.0753% (0.52 1.00 0.02 0.02) = 0.000% HB ILE 89 - QE LYS+ 99 20.41 +/- 0.72 0.000% * 0.1104% (0.76 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 102 17.08 +/- 1.15 0.000% * 0.0219% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 38 17.74 +/- 0.58 0.000% * 0.0087% (0.06 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 38 23.07 +/- 0.50 0.000% * 0.0382% (0.26 1.00 0.02 0.02) = 0.000% HB ILE 89 - QE LYS+ 38 25.29 +/- 0.43 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 = 0.89, support = 4.78, residual support = 180.8: * O T HG3 LYS+ 99 - QE LYS+ 99 2.61 +/- 0.57 41.862% * 88.1476% (1.00 10.00 4.85 176.30) = 87.813% kept O T HG3 LYS+ 38 - QE LYS+ 38 2.36 +/- 0.27 57.370% * 8.9252% (0.10 10.00 4.26 213.06) = 12.185% kept QG2 THR 39 - QE LYS+ 99 5.32 +/- 0.62 0.602% * 0.0570% (0.65 1.00 0.02 0.02) = 0.001% T HG3 LYS+ 99 - QE LYS+ 102 8.68 +/- 1.33 0.048% * 0.6011% (0.68 10.00 0.02 1.41) = 0.001% T HG3 LYS+ 38 - QE LYS+ 99 8.84 +/- 0.80 0.025% * 0.3308% (0.38 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QE LYS+ 38 8.80 +/- 0.48 0.024% * 0.2378% (0.27 10.00 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 99 9.60 +/- 0.83 0.017% * 0.0874% (0.99 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QE LYS+ 102 12.29 +/- 1.70 0.004% * 0.2256% (0.26 10.00 0.02 0.02) = 0.000% QG2 THR 39 - QE LYS+ 38 8.20 +/- 0.36 0.035% * 0.0154% (0.17 1.00 0.02 22.95) = 0.000% T HG12 ILE 89 - QE LYS+ 102 16.67 +/- 1.09 0.001% * 0.2471% (0.28 10.00 0.02 0.02) = 0.000% QG2 THR 39 - QE LYS+ 102 12.34 +/- 0.80 0.003% * 0.0389% (0.44 1.00 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 38 11.83 +/- 0.83 0.004% * 0.0236% (0.27 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 99 15.03 +/- 0.96 0.001% * 0.0834% (0.95 1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - QE LYS+ 99 19.42 +/- 0.66 0.000% * 0.3624% (0.41 10.00 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 102 15.10 +/- 1.37 0.001% * 0.0596% (0.68 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - QE LYS+ 99 17.41 +/- 1.24 0.000% * 0.0880% (1.00 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QE LYS+ 99 15.16 +/- 0.59 0.001% * 0.0196% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 102 18.82 +/- 1.96 0.000% * 0.0389% (0.44 1.00 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 99 19.86 +/- 1.41 0.000% * 0.0570% (0.65 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - QE LYS+ 102 20.90 +/- 1.21 0.000% * 0.0600% (0.68 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 38 17.67 +/- 0.71 0.000% * 0.0225% (0.26 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 102 20.93 +/- 1.19 0.000% * 0.0569% (0.65 1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - QE LYS+ 38 24.20 +/- 0.75 0.000% * 0.0978% (0.11 10.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QE LYS+ 99 20.37 +/- 0.86 0.000% * 0.0301% (0.34 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QE LYS+ 102 17.82 +/- 0.77 0.000% * 0.0134% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QE LYS+ 102 21.39 +/- 1.40 0.000% * 0.0205% (0.23 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - QE LYS+ 38 23.03 +/- 0.95 0.000% * 0.0237% (0.27 1.00 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 38 24.99 +/- 1.28 0.000% * 0.0154% (0.17 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QE LYS+ 38 21.91 +/- 0.61 0.000% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QE LYS+ 38 29.51 +/- 0.60 0.000% * 0.0081% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 2.97 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 = 75.3: * O T HB2 GLU- 100 - HA GLU- 100 2.99 +/- 0.08 95.443% * 99.1823% (1.00 10.00 4.26 75.27) = 99.997% kept T HB2 GLU- 100 - HA LYS+ 38 5.22 +/- 0.66 4.235% * 0.0599% (0.06 10.00 0.02 0.02) = 0.003% HB3 PHE 97 - HA GLU- 100 10.90 +/- 0.48 0.042% * 0.0889% (0.90 1.00 0.02 0.02) = 0.000% QG GLN 32 - HA GLU- 100 9.71 +/- 0.79 0.100% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% QG GLN 32 - HA LYS+ 38 8.85 +/- 0.71 0.163% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% T HB2 PRO 58 - HA GLU- 100 24.83 +/- 0.58 0.000% * 0.4447% (0.45 10.00 0.02 0.02) = 0.000% HB3 PHE 97 - HA LYS+ 38 13.06 +/- 0.46 0.014% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA GLU- 100 24.09 +/- 0.44 0.000% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HA GLU- 100 22.39 +/- 0.99 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% T HB2 PRO 58 - HA LYS+ 38 25.43 +/- 0.57 0.000% * 0.0269% (0.03 10.00 0.02 0.02) = 0.000% QG GLU- 79 - HA LYS+ 38 22.87 +/- 0.83 0.001% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA LYS+ 38 25.58 +/- 0.59 0.000% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.06 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 = 75.3: * O T HB3 GLU- 100 - HA GLU- 100 2.49 +/- 0.17 93.399% * 99.2716% (1.00 10.00 4.26 75.27) = 99.996% kept T HB3 GLU- 100 - HA LYS+ 38 4.15 +/- 0.71 6.561% * 0.0600% (0.06 10.00 0.02 0.02) = 0.004% HB2 GLN 30 - HA GLU- 100 12.18 +/- 0.71 0.008% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 100 14.42 +/- 0.81 0.003% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLU- 100 16.92 +/- 1.02 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA GLU- 100 15.70 +/- 2.41 0.003% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA LYS+ 38 11.68 +/- 0.56 0.010% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA GLU- 100 19.74 +/- 0.56 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA GLU- 100 20.19 +/- 0.47 0.000% * 0.0861% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA LYS+ 38 13.63 +/- 0.62 0.004% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA LYS+ 38 13.84 +/- 2.43 0.007% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLU- 100 20.90 +/- 1.16 0.000% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA GLU- 100 23.71 +/- 0.39 0.000% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA LYS+ 38 15.65 +/- 0.89 0.002% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLU- 100 24.99 +/- 0.65 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA GLU- 100 30.79 +/- 0.66 0.000% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA LYS+ 38 20.85 +/- 0.63 0.000% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA LYS+ 38 22.76 +/- 0.65 0.000% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA LYS+ 38 19.93 +/- 1.12 0.000% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA LYS+ 38 25.24 +/- 0.52 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA LYS+ 38 31.82 +/- 0.76 0.000% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA LYS+ 38 27.16 +/- 0.65 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 = 0.988, support = 4.64, residual support = 74.3: * O T HG2 GLU- 100 - HA GLU- 100 3.01 +/- 0.35 54.133% * 98.1157% (1.00 10.00 4.69 75.27) = 98.765% kept T HG2 GLU- 100 - HA LYS+ 38 3.21 +/- 0.78 45.814% * 1.4494% (0.06 10.00 0.49 0.02) = 1.235% kept HB2 MET 96 - HA GLU- 100 12.35 +/- 0.30 0.010% * 0.0712% (0.73 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA GLU- 100 12.05 +/- 0.72 0.011% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLU- 100 14.81 +/- 0.26 0.003% * 0.0851% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLU- 100 15.77 +/- 0.70 0.002% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA GLU- 100 18.11 +/- 1.51 0.001% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA LYS+ 38 11.81 +/- 0.55 0.013% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA LYS+ 38 14.45 +/- 0.34 0.004% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLU- 100 24.58 +/- 0.72 0.000% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA GLU- 100 20.28 +/- 0.64 0.000% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA LYS+ 38 15.02 +/- 0.48 0.003% * 0.0022% (0.02 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA LYS+ 38 17.17 +/- 0.36 0.001% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 100 26.90 +/- 1.07 0.000% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA LYS+ 38 16.99 +/- 1.54 0.002% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA LYS+ 38 25.43 +/- 0.75 0.000% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA LYS+ 38 20.17 +/- 0.42 0.001% * 0.0010% (0.01 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA LYS+ 38 29.01 +/- 1.18 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.01 A, kept. Peak 1198 (3.81, 2.37, 29.04 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 75.3: * O T HA GLU- 100 - HB2 GLU- 100 2.99 +/- 0.08 95.750% * 98.6741% (1.00 10.00 4.26 75.27) = 99.990% kept T HA LYS+ 38 - HB2 GLU- 100 5.22 +/- 0.66 4.249% * 0.2197% (0.22 10.00 0.02 0.02) = 0.010% T HD2 PRO 58 - HB2 GLU- 100 26.98 +/- 0.59 0.000% * 0.9672% (0.98 10.00 0.02 0.02) = 0.000% HA VAL 83 - HB2 GLU- 100 20.63 +/- 0.68 0.001% * 0.0985% (1.00 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 GLU- 100 28.50 +/- 0.69 0.000% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.32 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 = 75.3: * O T HB3 GLU- 100 - HB2 GLU- 100 1.75 +/- 0.00 99.999% * 99.3690% (1.00 10.00 2.00 75.27) = 100.000% kept HB2 GLN 30 - HB2 GLU- 100 14.85 +/- 0.57 0.000% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HB2 GLU- 100 17.12 +/- 0.65 0.000% * 0.0917% (0.92 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HB2 GLU- 100 18.03 +/- 1.32 0.000% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HB ILE 119 - HB2 GLU- 100 20.04 +/- 0.74 0.000% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HB2 GLU- 100 17.55 +/- 2.44 0.000% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HB VAL 108 - HB2 GLU- 100 20.71 +/- 0.76 0.000% * 0.0862% (0.87 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB2 GLU- 100 25.07 +/- 0.52 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HB2 GLU- 100 22.98 +/- 1.07 0.000% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB2 GLU- 100 25.18 +/- 0.75 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HB2 GLU- 100 32.12 +/- 0.73 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 = 3.22, residual support = 75.3: * O T HG2 GLU- 100 - HB2 GLU- 100 2.96 +/- 0.12 99.965% * 99.5837% (1.00 10.00 3.22 75.27) = 100.000% kept HB2 MET 96 - HB2 GLU- 100 13.66 +/- 0.37 0.011% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 GLU- 100 14.64 +/- 0.69 0.007% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 70 - HB2 GLU- 100 13.32 +/- 0.69 0.012% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 GLU- 100 18.43 +/- 0.68 0.002% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% QG GLN 17 - HB2 GLU- 100 20.02 +/- 1.40 0.001% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 GLU- 100 26.70 +/- 0.62 0.000% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB2 GLU- 100 22.81 +/- 0.54 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB2 GLU- 100 27.94 +/- 1.23 0.000% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.33 A, kept. Peak 1202 (3.81, 2.04, 29.04 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 75.3: * O T HA GLU- 100 - HB3 GLU- 100 2.49 +/- 0.17 93.436% * 99.5406% (1.00 10.00 4.26 75.27) = 99.984% kept T HA LYS+ 38 - HB3 GLU- 100 4.15 +/- 0.71 6.564% * 0.2216% (0.22 10.00 0.02 0.02) = 0.016% HA VAL 83 - HB3 GLU- 100 20.61 +/- 0.67 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HB3 GLU- 100 27.41 +/- 0.54 0.000% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB3 GLU- 100 28.88 +/- 0.84 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 = 75.3: * O T HB2 GLU- 100 - HB3 GLU- 100 1.75 +/- 0.00 99.997% * 99.6840% (1.00 10.00 2.00 75.27) = 100.000% kept HB3 PHE 97 - HB3 GLU- 100 12.05 +/- 0.59 0.001% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% QG GLN 32 - HB3 GLU- 100 10.93 +/- 1.04 0.002% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HB3 GLU- 100 25.18 +/- 0.73 0.000% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HB3 GLU- 100 24.25 +/- 0.89 0.000% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB3 GLU- 100 26.40 +/- 0.73 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 = 3.22, residual support = 75.3: * O T HG2 GLU- 100 - HB3 GLU- 100 2.38 +/- 0.11 99.991% * 99.0882% (1.00 10.00 3.22 75.27) = 100.000% kept T HB VAL 70 - HB3 GLU- 100 13.45 +/- 1.15 0.004% * 0.3058% (0.31 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HB3 GLU- 100 14.11 +/- 0.33 0.002% * 0.0720% (0.73 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 GLU- 100 15.70 +/- 0.54 0.001% * 0.0860% (0.87 1.00 0.02 0.02) = 0.000% T QG GLN 17 - HB3 GLU- 100 19.70 +/- 1.51 0.000% * 0.2471% (0.25 10.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 GLU- 100 17.61 +/- 0.94 0.001% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 GLU- 100 26.65 +/- 0.74 0.000% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 GLU- 100 22.14 +/- 0.76 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB3 GLU- 100 28.54 +/- 1.06 0.000% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.03 A, kept. Peak 1206 (3.81, 2.23, 38.95 ppm): 5 chemical-shift based assignments, quality = 0.966, support = 4.51, residual support = 72.0: * O T HA GLU- 100 - HG2 GLU- 100 3.01 +/- 0.35 54.165% * 94.6237% (1.00 10.00 4.69 75.27) = 95.597% kept T HA LYS+ 38 - HG2 GLU- 100 3.21 +/- 0.78 45.834% * 5.1502% (0.22 10.00 0.49 0.02) = 4.403% kept HA VAL 83 - HG2 GLU- 100 21.49 +/- 0.59 0.000% * 0.0944% (1.00 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 GLU- 100 26.78 +/- 0.72 0.000% * 0.0928% (0.98 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HG2 GLU- 100 28.71 +/- 1.09 0.000% * 0.0389% (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 = 3.22, residual support = 75.3: * O T HB2 GLU- 100 - HG2 GLU- 100 2.96 +/- 0.12 99.933% * 99.6840% (1.00 10.00 3.22 75.27) = 100.000% kept HB3 PHE 97 - HG2 GLU- 100 11.94 +/- 0.87 0.027% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% QG GLN 32 - HG2 GLU- 100 11.17 +/- 1.02 0.039% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HG2 GLU- 100 24.62 +/- 0.73 0.000% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HG2 GLU- 100 24.37 +/- 0.74 0.000% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HG2 GLU- 100 25.54 +/- 1.11 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.21 A, kept. Peak 1208 (2.04, 2.23, 38.95 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 3.22, residual support = 75.3: * O T HB3 GLU- 100 - HG2 GLU- 100 2.38 +/- 0.11 99.992% * 98.4783% (1.00 10.00 3.22 75.27) = 100.000% kept T HB3 PRO 68 - HG2 GLU- 100 16.32 +/- 1.28 0.001% * 0.5575% (0.57 10.00 0.02 0.02) = 0.000% T QB GLU- 15 - HG2 GLU- 100 15.72 +/- 2.49 0.002% * 0.2192% (0.22 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 GLU- 100 13.88 +/- 0.69 0.003% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HG2 GLU- 100 16.01 +/- 0.78 0.001% * 0.0909% (0.92 1.00 0.02 0.02) = 0.000% T HB2 GLN 17 - HG2 GLU- 100 21.56 +/- 1.27 0.000% * 0.2192% (0.22 10.00 0.02 0.02) = 0.000% HB ILE 119 - HG2 GLU- 100 20.01 +/- 0.77 0.000% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG2 GLU- 100 22.02 +/- 0.80 0.000% * 0.0854% (0.87 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG2 GLU- 100 25.48 +/- 0.80 0.000% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG2 GLU- 100 26.12 +/- 1.10 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG2 GLU- 100 32.14 +/- 0.93 0.000% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.78 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 18.49 +/- 1.19 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 99.994% * 99.5312% (1.00 10.00 2.00 15.44) = 100.000% kept HA ALA 34 - HA2 GLY 101 9.68 +/- 1.30 0.005% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% HA ASN 28 - HA2 GLY 101 12.02 +/- 2.07 0.001% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% HA THR 26 - HA2 GLY 101 17.76 +/- 1.97 0.000% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HA LEU 115 - HA2 GLY 101 19.81 +/- 0.41 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HA2 GLY 101 21.68 +/- 0.82 0.000% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HA ALA 124 - HA2 GLY 101 19.40 +/- 1.70 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HA2 GLY 101 28.93 +/- 0.99 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 = 159.5: * O T QB LYS+ 102 - HA LYS+ 102 2.37 +/- 0.08 97.678% * 99.0531% (1.00 10.00 6.31 159.55) = 99.999% kept HG12 ILE 103 - HA LYS+ 102 4.50 +/- 0.24 2.224% * 0.0338% (0.34 1.00 0.02 22.45) = 0.001% T HB VAL 41 - HA LYS+ 102 7.84 +/- 0.99 0.092% * 0.4821% (0.49 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 102 12.70 +/- 0.83 0.005% * 0.0956% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA LYS+ 102 18.48 +/- 0.44 0.000% * 0.0680% (0.69 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HA LYS+ 102 21.58 +/- 0.33 0.000% * 0.0971% (0.98 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 102 22.42 +/- 0.35 0.000% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA LYS+ 102 20.00 +/- 0.76 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 102 24.90 +/- 0.93 0.000% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA LYS+ 102 25.52 +/- 1.33 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 = 159.5: * O T HG2 LYS+ 102 - HA LYS+ 102 3.22 +/- 0.48 99.784% * 99.3298% (1.00 10.00 5.75 159.55) = 100.000% kept HG LEU 40 - HA LYS+ 102 9.98 +/- 0.75 0.167% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 73 - HA LYS+ 102 14.81 +/- 0.82 0.015% * 0.0974% (0.98 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA LYS+ 102 18.39 +/- 2.31 0.005% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 67 - HA LYS+ 102 18.58 +/- 2.00 0.005% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HA LYS+ 102 18.94 +/- 0.48 0.003% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HA LYS+ 102 19.97 +/- 0.47 0.002% * 0.0862% (0.87 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA LYS+ 102 16.49 +/- 0.31 0.007% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 61 - HA LYS+ 102 20.05 +/- 0.40 0.002% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 102 19.34 +/- 1.16 0.003% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 102 19.28 +/- 0.29 0.003% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 102 20.85 +/- 1.13 0.002% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 115 - HA LYS+ 102 21.06 +/- 0.62 0.002% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.97 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 = 159.5: * O T HG3 LYS+ 102 - HA LYS+ 102 3.05 +/- 0.67 78.125% * 96.7067% (1.00 10.00 5.05 159.55) = 99.989% kept QB LEU 98 - HA LYS+ 102 4.04 +/- 0.19 20.496% * 0.0330% (0.34 1.00 0.02 1.32) = 0.009% T HG3 LYS+ 106 - HA LYS+ 102 9.18 +/- 0.31 0.154% * 0.9148% (0.95 10.00 0.02 0.02) = 0.002% HG LEU 98 - HA LYS+ 102 6.89 +/- 0.74 1.186% * 0.0269% (0.28 1.00 0.02 1.32) = 0.000% T HG3 LYS+ 33 - HA LYS+ 102 16.02 +/- 0.84 0.005% * 0.9148% (0.95 10.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 102 12.76 +/- 0.47 0.020% * 0.0948% (0.98 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 102 24.88 +/- 0.78 0.000% * 0.9479% (0.98 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 102 17.09 +/- 0.77 0.004% * 0.0965% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 102 17.20 +/- 0.58 0.003% * 0.0363% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 102 16.79 +/- 1.10 0.004% * 0.0191% (0.20 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 102 20.85 +/- 0.38 0.001% * 0.0398% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 102 25.19 +/- 0.45 0.000% * 0.0959% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 102 25.29 +/- 2.78 0.000% * 0.0587% (0.61 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 102 21.15 +/- 0.70 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 = 159.5: * T QD LYS+ 102 - HA LYS+ 102 2.87 +/- 0.73 99.109% * 98.2489% (1.00 10.00 5.05 159.55) = 100.000% kept QD LYS+ 99 - HA LYS+ 102 7.86 +/- 0.56 0.561% * 0.0219% (0.22 1.00 0.02 1.41) = 0.000% QD LYS+ 106 - HA LYS+ 102 9.00 +/- 1.09 0.234% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HA LYS+ 102 11.47 +/- 1.41 0.065% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 102 14.26 +/- 0.76 0.013% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 102 23.33 +/- 0.89 0.001% * 0.6749% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 102 23.22 +/- 0.78 0.001% * 0.5562% (0.57 10.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 102 17.33 +/- 1.39 0.006% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 102 16.17 +/- 1.06 0.007% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 102 19.10 +/- 0.72 0.002% * 0.0907% (0.92 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 102 23.43 +/- 0.33 0.001% * 0.0929% (0.95 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 102 22.23 +/- 0.86 0.001% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.05 A, kept. Peak 1219 (3.02, 4.60, 54.68 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 159.5: * T QE LYS+ 102 - HA LYS+ 102 3.12 +/- 0.21 99.749% * 98.4155% (1.00 10.00 5.05 159.55) = 99.998% kept T QE LYS+ 99 - HA LYS+ 102 8.93 +/- 0.67 0.216% * 0.6760% (0.69 10.00 0.02 1.41) = 0.001% T QE LYS+ 38 - HA LYS+ 102 12.11 +/- 0.88 0.035% * 0.9085% (0.92 10.00 0.02 0.02) = 0.000% 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 = 159.5: * O T HA LYS+ 102 - QB LYS+ 102 2.37 +/- 0.08 99.899% * 99.1785% (1.00 10.00 6.31 159.55) = 100.000% kept T HA LYS+ 102 - HB VAL 41 7.84 +/- 0.99 0.094% * 0.4456% (0.45 10.00 0.02 0.02) = 0.000% HA CYS 21 - HB VAL 41 13.89 +/- 0.90 0.003% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HA CYS 21 - QB LYS+ 102 20.00 +/- 0.69 0.000% * 0.0828% (0.84 1.00 0.02 0.02) = 0.000% HA ALA 20 - HB VAL 41 14.29 +/- 0.76 0.002% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QB LYS+ 102 19.73 +/- 0.64 0.000% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HB VAL 41 19.46 +/- 0.73 0.000% * 0.0217% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 20 - QB LYS+ 102 20.35 +/- 0.62 0.000% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA CYS 50 - QB LYS+ 102 25.08 +/- 0.93 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HA CYS 50 - HB VAL 41 22.63 +/- 1.27 0.000% * 0.0200% (0.20 1.00 0.02 0.02) = 0.000% HA TRP 49 - QB LYS+ 102 28.33 +/- 0.58 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HA TRP 49 - HB VAL 41 25.72 +/- 0.35 0.000% * 0.0288% (0.29 1.00 0.02 0.02) = 0.000% Distance limit 3.03 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 = 159.5: * O T HG2 LYS+ 102 - QB LYS+ 102 2.32 +/- 0.14 98.911% * 96.6607% (1.00 10.00 5.31 159.55) = 99.999% kept HG LEU 40 - HB VAL 41 5.72 +/- 0.98 0.797% * 0.0348% (0.36 1.00 0.02 19.09) = 0.000% T HG2 LYS+ 102 - HB VAL 41 9.43 +/- 1.19 0.030% * 0.4343% (0.45 10.00 0.02 0.02) = 0.000% HG LEU 73 - HB VAL 41 7.19 +/- 0.96 0.179% * 0.0426% (0.44 1.00 0.02 0.02) = 0.000% HG LEU 40 - QB LYS+ 102 8.55 +/- 0.97 0.051% * 0.0774% (0.80 1.00 0.02 0.02) = 0.000% T HG LEU 67 - HB VAL 41 13.21 +/- 1.20 0.004% * 0.2983% (0.31 10.00 0.02 0.02) = 0.000% T HG LEU 67 - QB LYS+ 102 16.09 +/- 2.33 0.001% * 0.6640% (0.69 10.00 0.02 0.02) = 0.000% T QG LYS+ 66 - QB LYS+ 102 17.38 +/- 0.56 0.001% * 0.8385% (0.87 10.00 0.02 0.02) = 0.000% T QG LYS+ 66 - HB VAL 41 15.45 +/- 0.62 0.001% * 0.3767% (0.39 10.00 0.02 0.02) = 0.000% HG LEU 73 - QB LYS+ 102 14.15 +/- 0.95 0.002% * 0.0947% (0.98 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HB VAL 41 12.77 +/- 1.74 0.005% * 0.0298% (0.31 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QB LYS+ 102 15.94 +/- 2.51 0.001% * 0.0664% (0.69 1.00 0.02 0.02) = 0.000% QB ALA 120 - QB LYS+ 102 13.93 +/- 0.39 0.002% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QB LYS+ 102 17.11 +/- 0.47 0.001% * 0.0774% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HB VAL 41 15.66 +/- 0.90 0.001% * 0.0348% (0.36 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HB VAL 41 13.16 +/- 1.15 0.004% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 61 - HB VAL 41 14.71 +/- 0.44 0.002% * 0.0229% (0.24 1.00 0.02 0.02) = 0.000% HG LEU 80 - HB VAL 41 14.05 +/- 1.06 0.002% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 61 - QB LYS+ 102 18.14 +/- 0.56 0.000% * 0.0509% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - QB LYS+ 102 17.77 +/- 0.39 0.001% * 0.0298% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 120 - HB VAL 41 15.19 +/- 0.63 0.001% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HG LEU 80 - QB LYS+ 102 18.99 +/- 1.00 0.000% * 0.0330% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 110 - HB VAL 41 16.58 +/- 0.58 0.001% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 115 - QB LYS+ 102 18.83 +/- 0.61 0.000% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QB LYS+ 102 19.27 +/- 1.15 0.000% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 115 - HB VAL 41 17.85 +/- 1.12 0.001% * 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 = 0.823, support = 4.52, residual support = 132.7: * O T HG3 LYS+ 102 - QB LYS+ 102 2.38 +/- 0.19 31.802% * 81.1240% (1.00 10.00 4.75 159.55) = 79.127% kept T QB LEU 98 - HB VAL 41 2.45 +/- 1.17 54.718% * 12.4339% (0.15 10.00 3.67 30.92) = 20.867% kept HG LEU 98 - HB VAL 41 3.17 +/- 0.92 12.734% * 0.0101% (0.12 1.00 0.02 30.92) = 0.004% T HB VAL 42 - HB VAL 41 6.09 +/- 0.21 0.107% * 0.3573% (0.44 10.00 0.02 19.94) = 0.001% QB LEU 98 - QB LYS+ 102 4.74 +/- 0.26 0.524% * 0.0277% (0.34 1.00 0.02 1.32) = 0.000% T HG3 LYS+ 106 - QB LYS+ 102 8.72 +/- 0.67 0.015% * 0.7674% (0.95 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HB VAL 41 9.80 +/- 1.38 0.024% * 0.3448% (0.43 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB VAL 41 9.76 +/- 1.35 0.006% * 0.3645% (0.45 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HB VAL 41 10.05 +/- 1.48 0.005% * 0.3448% (0.43 10.00 0.02 0.02) = 0.000% T HB VAL 42 - QB LYS+ 102 11.76 +/- 0.78 0.002% * 0.7952% (0.98 10.00 0.02 0.02) = 0.000% HG LEU 98 - QB LYS+ 102 7.29 +/- 0.64 0.041% * 0.0226% (0.28 1.00 0.02 1.32) = 0.000% HB3 LEU 73 - HB VAL 41 9.62 +/- 0.89 0.016% * 0.0364% (0.45 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QB LYS+ 102 14.82 +/- 1.20 0.001% * 0.7674% (0.95 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HB VAL 41 18.34 +/- 0.81 0.000% * 0.3573% (0.44 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QB LYS+ 102 22.16 +/- 1.04 0.000% * 0.7952% (0.98 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QB LYS+ 102 22.54 +/- 0.58 0.000% * 0.8041% (0.99 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - QB LYS+ 102 16.32 +/- 0.81 0.000% * 0.0809% (1.00 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - HB VAL 41 22.51 +/- 0.78 0.000% * 0.3613% (0.45 10.00 0.02 0.02) = 0.000% QB ALA 124 - QB LYS+ 102 13.80 +/- 1.15 0.001% * 0.0161% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB VAL 41 14.47 +/- 0.55 0.001% * 0.0137% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 84 - QB LYS+ 102 16.84 +/- 0.60 0.000% * 0.0304% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HB VAL 41 14.12 +/- 0.78 0.001% * 0.0056% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB VAL 41 15.08 +/- 1.03 0.001% * 0.0072% (0.09 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QB LYS+ 102 19.47 +/- 0.45 0.000% * 0.0334% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HB VAL 41 16.77 +/- 0.72 0.000% * 0.0150% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 12 - HB VAL 41 19.51 +/- 2.54 0.000% * 0.0221% (0.27 1.00 0.02 0.02) = 0.000% QB ALA 12 - QB LYS+ 102 22.77 +/- 2.74 0.000% * 0.0492% (0.61 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB LYS+ 102 19.92 +/- 0.75 0.000% * 0.0125% (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 = 159.5: * O T QD LYS+ 102 - QB LYS+ 102 2.27 +/- 0.35 98.810% * 94.6216% (1.00 10.00 4.75 159.55) = 99.999% kept T QD LYS+ 38 - QB LYS+ 102 9.58 +/- 1.94 0.044% * 0.7577% (0.80 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - QB LYS+ 102 5.60 +/- 1.19 0.861% * 0.0211% (0.22 1.00 0.02 1.41) = 0.000% T QD LYS+ 102 - HB VAL 41 9.49 +/- 0.99 0.035% * 0.4252% (0.45 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HB VAL 41 10.88 +/- 0.46 0.012% * 0.3404% (0.36 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - QB LYS+ 102 8.63 +/- 0.95 0.071% * 0.0236% (0.25 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB VAL 41 8.91 +/- 1.07 0.048% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HB VAL 41 8.26 +/- 0.61 0.066% * 0.0095% (0.10 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QB LYS+ 102 11.91 +/- 0.74 0.008% * 0.0498% (0.53 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HB VAL 41 10.06 +/- 1.79 0.033% * 0.0106% (0.11 1.00 0.02 0.02) = 0.000% T HB2 LEU 123 - HB VAL 41 16.95 +/- 0.85 0.001% * 0.3925% (0.41 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QB LYS+ 102 20.99 +/- 1.02 0.000% * 0.6500% (0.69 10.00 0.02 0.02) = 0.000% T HG3 PRO 93 - QB LYS+ 102 21.82 +/- 0.45 0.000% * 0.8951% (0.95 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB VAL 41 17.33 +/- 0.98 0.001% * 0.2407% (0.25 10.00 0.02 0.02) = 0.000% T HG3 PRO 93 - HB VAL 41 19.40 +/- 0.65 0.000% * 0.4022% (0.43 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QB LYS+ 102 20.62 +/- 0.91 0.000% * 0.5357% (0.57 10.00 0.02 0.02) = 0.000% HB VAL 83 - HB VAL 41 13.23 +/- 1.12 0.004% * 0.0275% (0.29 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QB LYS+ 102 15.95 +/- 0.74 0.001% * 0.0873% (0.92 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HB VAL 41 13.56 +/- 1.07 0.004% * 0.0224% (0.24 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QB LYS+ 102 15.57 +/- 1.09 0.001% * 0.0389% (0.41 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB VAL 41 22.25 +/- 1.01 0.000% * 0.2920% (0.31 10.00 0.02 0.02) = 0.000% HB VAL 83 - QB LYS+ 102 17.33 +/- 1.21 0.001% * 0.0612% (0.65 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QB LYS+ 102 20.93 +/- 0.88 0.000% * 0.0536% (0.57 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HB VAL 41 19.48 +/- 0.88 0.000% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.04 A, kept. Peak 1225 (3.02, 1.81, 34.65 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 159.5: * T QE LYS+ 102 - QB LYS+ 102 2.67 +/- 0.46 98.747% * 97.2926% (1.00 10.00 4.75 159.55) = 99.992% kept T QE LYS+ 99 - QB LYS+ 102 6.88 +/- 1.28 0.819% * 0.6683% (0.69 10.00 0.02 1.41) = 0.006% T QE LYS+ 99 - HB VAL 41 7.55 +/- 0.47 0.258% * 0.3003% (0.31 10.00 0.02 0.02) = 0.001% T QE LYS+ 38 - QB LYS+ 102 10.24 +/- 1.43 0.061% * 0.8981% (0.92 10.00 0.02 0.02) = 0.001% T QE LYS+ 102 - HB VAL 41 9.74 +/- 1.07 0.098% * 0.4372% (0.45 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HB VAL 41 11.88 +/- 0.42 0.017% * 0.4036% (0.41 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 = 159.5: * O T HA LYS+ 102 - HG2 LYS+ 102 3.22 +/- 0.48 99.997% * 99.7392% (1.00 10.00 5.75 159.55) = 100.000% kept HA CYS 21 - HG2 LYS+ 102 22.80 +/- 1.01 0.001% * 0.0833% (0.84 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HG2 LYS+ 102 23.41 +/- 1.06 0.001% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 20 - HG2 LYS+ 102 23.44 +/- 0.90 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA CYS 50 - HG2 LYS+ 102 29.21 +/- 1.14 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HA TRP 49 - HG2 LYS+ 102 32.77 +/- 0.89 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 = 159.5: * O T QB LYS+ 102 - HG2 LYS+ 102 2.32 +/- 0.14 99.816% * 98.4503% (1.00 10.00 5.31 159.55) = 100.000% kept T HB VAL 41 - HG2 LYS+ 102 9.43 +/- 1.19 0.030% * 0.4792% (0.49 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG2 LYS+ 102 7.29 +/- 0.69 0.150% * 0.0336% (0.34 1.00 0.02 22.45) = 0.000% T QB LYS+ 66 - HG2 LYS+ 102 18.89 +/- 1.39 0.000% * 0.6763% (0.69 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG2 LYS+ 102 13.74 +/- 1.40 0.003% * 0.0950% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG2 LYS+ 102 22.30 +/- 1.17 0.000% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG2 LYS+ 102 24.59 +/- 0.98 0.000% * 0.0909% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 LYS+ 102 20.20 +/- 1.87 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG2 LYS+ 102 25.85 +/- 1.33 0.000% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG2 LYS+ 102 27.64 +/- 1.87 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 = 4.41, residual support = 159.5: * O T HG3 LYS+ 102 - HG2 LYS+ 102 1.75 +/- 0.00 99.916% * 96.7067% (1.00 10.00 4.41 159.55) = 100.000% kept QB LEU 98 - HG2 LYS+ 102 5.99 +/- 0.56 0.074% * 0.0330% (0.34 1.00 0.02 1.32) = 0.000% T HG3 LYS+ 106 - HG2 LYS+ 102 11.15 +/- 1.12 0.002% * 0.9148% (0.95 10.00 0.02 0.02) = 0.000% HG LEU 98 - HG2 LYS+ 102 9.00 +/- 0.85 0.007% * 0.0269% (0.28 1.00 0.02 1.32) = 0.000% T HG3 LYS+ 33 - HG2 LYS+ 102 16.62 +/- 1.57 0.000% * 0.9148% (0.95 10.00 0.02 0.02) = 0.000% HB VAL 42 - HG2 LYS+ 102 14.08 +/- 1.23 0.000% * 0.0948% (0.98 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HG2 LYS+ 102 25.82 +/- 1.61 0.000% * 0.9479% (0.98 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HG2 LYS+ 102 18.80 +/- 1.12 0.000% * 0.0965% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG2 LYS+ 102 16.25 +/- 1.87 0.000% * 0.0191% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG2 LYS+ 102 19.37 +/- 0.83 0.000% * 0.0363% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 12 - HG2 LYS+ 102 25.62 +/- 3.28 0.000% * 0.0587% (0.61 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HG2 LYS+ 102 26.71 +/- 1.54 0.000% * 0.0959% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG2 LYS+ 102 23.00 +/- 0.96 0.000% * 0.0398% (0.41 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG2 LYS+ 102 23.07 +/- 1.01 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 = 4.41, residual support = 159.5: * O T QD LYS+ 102 - HG2 LYS+ 102 2.21 +/- 0.08 99.785% * 98.2489% (1.00 10.00 4.41 159.55) = 100.000% kept QD LYS+ 99 - HG2 LYS+ 102 7.11 +/- 1.45 0.183% * 0.0219% (0.22 1.00 0.02 1.41) = 0.000% QD LYS+ 38 - HG2 LYS+ 102 10.37 +/- 2.02 0.019% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG2 LYS+ 102 10.88 +/- 1.45 0.010% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 102 14.75 +/- 1.86 0.002% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 102 23.94 +/- 1.17 0.000% * 0.5562% (0.57 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 102 24.97 +/- 1.80 0.000% * 0.6749% (0.69 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 102 19.10 +/- 1.85 0.000% * 0.0907% (0.92 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 102 19.80 +/- 1.46 0.000% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 102 18.03 +/- 1.38 0.000% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 102 25.64 +/- 0.94 0.000% * 0.0929% (0.95 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 102 24.61 +/- 1.29 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 = 4.41, residual support = 159.5: * O T QE LYS+ 102 - HG2 LYS+ 102 3.17 +/- 0.27 99.425% * 98.4155% (1.00 10.00 4.41 159.55) = 99.996% kept T QE LYS+ 99 - HG2 LYS+ 102 8.53 +/- 1.49 0.483% * 0.6760% (0.69 10.00 0.02 1.41) = 0.003% T QE LYS+ 38 - HG2 LYS+ 102 10.89 +/- 1.60 0.092% * 0.9085% (0.92 10.00 0.02 0.02) = 0.001% Distance limit 4.59 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 = 159.5: * O T HA LYS+ 102 - HG3 LYS+ 102 3.05 +/- 0.67 99.573% * 97.9004% (1.00 10.00 5.05 159.55) = 99.999% kept T HA LYS+ 102 - HG3 LYS+ 106 9.18 +/- 0.31 0.242% * 0.1784% (0.18 10.00 0.02 0.02) = 0.000% T HA LYS+ 102 - HG3 LYS+ 33 16.02 +/- 0.84 0.008% * 0.4863% (0.50 10.00 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 33 12.15 +/- 1.42 0.066% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% T HA LYS+ 102 - HG3 LYS+ 65 24.88 +/- 0.78 0.001% * 0.7967% (0.81 10.00 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 65 13.14 +/- 1.25 0.025% * 0.0158% (0.16 1.00 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 65 16.97 +/- 1.19 0.005% * 0.0665% (0.68 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 106 12.54 +/- 0.25 0.038% * 0.0087% (0.09 1.00 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 33 13.62 +/- 1.01 0.026% * 0.0096% (0.10 1.00 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 65 20.65 +/- 2.43 0.002% * 0.0357% (0.36 1.00 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 102 23.08 +/- 1.24 0.001% * 0.0818% (0.84 1.00 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 65 22.81 +/- 1.62 0.001% * 0.0515% (0.53 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 65 22.13 +/- 0.98 0.001% * 0.0388% (0.40 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 102 23.29 +/- 0.98 0.001% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 106 20.00 +/- 0.99 0.002% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 106 19.62 +/- 0.78 0.003% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 102 23.74 +/- 1.09 0.001% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 106 19.22 +/- 0.92 0.003% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 106 23.60 +/- 0.77 0.001% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 102 29.21 +/- 1.16 0.000% * 0.0439% (0.45 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 33 27.12 +/- 0.70 0.000% * 0.0237% (0.24 1.00 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 33 27.47 +/- 2.01 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 33 29.52 +/- 1.15 0.000% * 0.0315% (0.32 1.00 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 102 32.79 +/- 0.87 0.000% * 0.0633% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.05 A, kept. Peak 1233 (1.81, 1.38, 25.01 ppm): 40 chemical-shift based assignments, quality = 0.96, support = 4.93, residual support = 159.8: * O T QB LYS+ 102 - HG3 LYS+ 102 2.38 +/- 0.19 47.667% * 79.0432% (1.00 10.00 4.75 159.55) = 80.325% kept O QB LYS+ 65 - HG3 LYS+ 65 2.35 +/- 0.18 51.393% * 17.9564% (0.80 1.00 5.70 160.99) = 19.674% kept HB3 GLN 17 - HG3 LYS+ 65 6.82 +/- 1.51 0.271% * 0.0313% (0.40 1.00 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 102 9.76 +/- 1.35 0.014% * 0.3847% (0.49 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 65 6.70 +/- 0.41 0.108% * 0.0442% (0.56 1.00 0.02 26.94) = 0.000% HB2 LEU 71 - HG3 LYS+ 33 6.79 +/- 0.91 0.126% * 0.0379% (0.48 1.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 LYS+ 106 8.72 +/- 0.67 0.022% * 0.1440% (0.18 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 LYS+ 102 7.15 +/- 0.87 0.116% * 0.0270% (0.34 1.00 0.02 22.45) = 0.000% T HB VAL 41 - HG3 LYS+ 33 9.80 +/- 1.38 0.016% * 0.1911% (0.24 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 LYS+ 106 5.86 +/- 0.42 0.241% * 0.0049% (0.06 1.00 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 106 10.05 +/- 1.48 0.012% * 0.0701% (0.09 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 LYS+ 33 14.82 +/- 1.20 0.001% * 0.3926% (0.50 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 LYS+ 102 14.19 +/- 1.47 0.001% * 0.0763% (0.97 1.00 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 65 18.34 +/- 0.81 0.000% * 0.3131% (0.40 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 LYS+ 65 14.40 +/- 0.72 0.001% * 0.0621% (0.79 1.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 LYS+ 65 22.16 +/- 1.04 0.000% * 0.6432% (0.81 10.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 33 14.54 +/- 1.36 0.001% * 0.0191% (0.24 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 65 13.03 +/- 1.20 0.002% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 LYS+ 106 13.89 +/- 1.05 0.001% * 0.0139% (0.18 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 LYS+ 33 16.73 +/- 0.77 0.000% * 0.0385% (0.49 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 33 16.02 +/- 1.02 0.001% * 0.0270% (0.34 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 65 18.16 +/- 1.24 0.000% * 0.0594% (0.75 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 106 14.41 +/- 0.47 0.001% * 0.0133% (0.17 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 102 19.26 +/- 1.15 0.000% * 0.0543% (0.69 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 LYS+ 33 16.16 +/- 0.83 0.000% * 0.0134% (0.17 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 106 15.67 +/- 0.49 0.001% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 LYS+ 102 22.65 +/- 0.96 0.000% * 0.0775% (0.98 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 LYS+ 106 18.28 +/- 0.48 0.000% * 0.0141% (0.18 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 102 24.60 +/- 0.90 0.000% * 0.0730% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 102 20.53 +/- 1.52 0.000% * 0.0122% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 65 19.48 +/- 1.44 0.000% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 LYS+ 65 22.89 +/- 0.83 0.000% * 0.0219% (0.28 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 33 24.98 +/- 0.86 0.000% * 0.0362% (0.46 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 106 16.02 +/- 0.51 0.001% * 0.0022% (0.03 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 102 26.32 +/- 1.40 0.000% * 0.0385% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 106 17.19 +/- 1.36 0.000% * 0.0022% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 33 21.76 +/- 1.57 0.000% * 0.0061% (0.08 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 106 23.11 +/- 0.91 0.000% * 0.0070% (0.09 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 102 27.62 +/- 1.66 0.000% * 0.0122% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 33 28.04 +/- 1.34 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 = 4.41, residual support = 159.5: * O T HG2 LYS+ 102 - HG3 LYS+ 102 1.75 +/- 0.00 98.639% * 96.9231% (1.00 10.00 4.41 159.55) = 99.999% kept QB ALA 61 - HG3 LYS+ 65 4.40 +/- 1.09 1.176% * 0.0415% (0.43 1.00 0.02 0.02) = 0.001% QG LYS+ 66 - HG3 LYS+ 65 5.70 +/- 0.66 0.134% * 0.0684% (0.71 1.00 0.02 26.94) = 0.000% HG LEU 73 - HG3 LYS+ 33 8.32 +/- 0.75 0.011% * 0.0472% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 65 9.26 +/- 1.19 0.007% * 0.0542% (0.56 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HG3 LYS+ 106 11.15 +/- 1.12 0.002% * 0.1766% (0.18 10.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 65 9.74 +/- 1.22 0.005% * 0.0542% (0.56 1.00 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 102 11.03 +/- 1.18 0.002% * 0.0776% (0.80 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 33 9.13 +/- 1.53 0.009% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HG3 LYS+ 33 16.62 +/- 1.57 0.000% * 0.4815% (0.50 10.00 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 33 11.85 +/- 1.01 0.001% * 0.0386% (0.40 1.00 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 106 10.46 +/- 0.82 0.003% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 65 14.02 +/- 0.91 0.000% * 0.0773% (0.80 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 65 11.92 +/- 1.51 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 33 14.19 +/- 2.38 0.001% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 106 11.07 +/- 0.45 0.002% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 65 14.42 +/- 1.08 0.000% * 0.0632% (0.65 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 33 13.50 +/- 1.32 0.001% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 65 15.59 +/- 1.01 0.000% * 0.0632% (0.65 1.00 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 102 16.76 +/- 1.33 0.000% * 0.0950% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 65 13.40 +/- 0.65 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HG3 LYS+ 65 25.82 +/- 1.61 0.000% * 0.7888% (0.81 10.00 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 65 14.34 +/- 1.34 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 106 14.40 +/- 1.32 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 65 15.39 +/- 0.96 0.000% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 102 19.27 +/- 2.62 0.000% * 0.0666% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 102 19.44 +/- 2.53 0.000% * 0.0666% (0.69 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 106 12.25 +/- 0.36 0.001% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HG3 LYS+ 33 17.46 +/- 0.97 0.000% * 0.0418% (0.43 1.00 0.02 0.02) = 0.000% QB ALA 61 - HG3 LYS+ 33 16.21 +/- 0.50 0.000% * 0.0253% (0.26 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 106 12.14 +/- 0.42 0.001% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 33 15.99 +/- 1.76 0.000% * 0.0164% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 102 16.92 +/- 1.16 0.000% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 102 20.64 +/- 1.34 0.000% * 0.0776% (0.80 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HG3 LYS+ 102 20.82 +/- 1.15 0.000% * 0.0841% (0.87 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 106 13.24 +/- 0.49 0.001% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HG3 LYS+ 106 16.54 +/- 0.45 0.000% * 0.0153% (0.16 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 106 17.23 +/- 2.50 0.000% * 0.0121% (0.13 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 106 17.28 +/- 2.48 0.000% * 0.0121% (0.13 1.00 0.02 0.02) = 0.000% QB ALA 61 - HG3 LYS+ 106 15.84 +/- 0.53 0.000% * 0.0093% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 61 - HG3 LYS+ 102 21.47 +/- 0.89 0.000% * 0.0510% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 102 20.99 +/- 0.82 0.000% * 0.0299% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 102 21.77 +/- 1.51 0.000% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 65 21.26 +/- 1.52 0.000% * 0.0269% (0.28 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 33 22.45 +/- 0.73 0.000% * 0.0386% (0.40 1.00 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 106 17.59 +/- 1.34 0.000% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 102 22.59 +/- 1.45 0.000% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 102 22.50 +/- 1.60 0.000% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 33 20.28 +/- 1.00 0.000% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 33 22.01 +/- 0.54 0.000% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 106 20.54 +/- 1.28 0.000% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 33 24.28 +/- 1.18 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 = 0.802, support = 4.1, residual support = 159.7: * O T QD LYS+ 102 - HG3 LYS+ 102 2.49 +/- 0.10 25.209% * 65.1393% (1.00 10.00 4.00 159.55) = 64.245% kept O T QD LYS+ 65 - HG3 LYS+ 65 2.44 +/- 0.16 29.417% * 30.0118% (0.46 10.00 4.28 160.99) = 34.542% kept O QD LYS+ 106 - HG3 LYS+ 106 2.26 +/- 0.13 45.264% * 0.6848% (0.05 1.00 4.63 133.97) = 1.213% kept T QD LYS+ 102 - HG3 LYS+ 106 9.80 +/- 0.90 0.008% * 0.1187% (0.18 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 102 7.54 +/- 1.29 0.052% * 0.0145% (0.22 1.00 0.02 1.41) = 0.000% T HB2 LEU 73 - HG3 LYS+ 33 10.38 +/- 0.91 0.006% * 0.1330% (0.20 10.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 102 10.85 +/- 1.98 0.007% * 0.0522% (0.80 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 33 9.99 +/- 1.29 0.008% * 0.0259% (0.40 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 65 14.47 +/- 0.88 0.001% * 0.2179% (0.33 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 33 16.14 +/- 1.21 0.000% * 0.3236% (0.50 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 102 10.68 +/- 1.40 0.006% * 0.0162% (0.25 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 106 14.30 +/- 0.89 0.001% * 0.0815% (0.13 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 106 9.40 +/- 0.60 0.009% * 0.0062% (0.10 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 33 16.91 +/- 1.57 0.000% * 0.1832% (0.28 10.00 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 102 18.31 +/- 1.45 0.000% * 0.2678% (0.41 10.00 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 106 14.77 +/- 1.50 0.001% * 0.0488% (0.07 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 65 14.75 +/- 0.77 0.001% * 0.0489% (0.75 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 102 14.90 +/- 1.63 0.001% * 0.0343% (0.53 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 65 22.30 +/- 1.26 0.000% * 0.3641% (0.56 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 65 24.23 +/- 1.11 0.000% * 0.5301% (0.81 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 102 24.88 +/- 1.79 0.000% * 0.4474% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 102 24.31 +/- 1.06 0.000% * 0.3688% (0.57 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 106 10.78 +/- 0.32 0.004% * 0.0026% (0.04 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 65 18.02 +/- 1.22 0.000% * 0.0501% (0.77 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 33 13.32 +/- 1.35 0.001% * 0.0072% (0.11 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 102 19.42 +/- 1.58 0.000% * 0.0601% (0.92 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 33 16.78 +/- 1.51 0.000% * 0.0209% (0.32 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 65 17.40 +/- 0.71 0.000% * 0.0279% (0.43 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 106 20.25 +/- 0.69 0.000% * 0.0672% (0.10 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 102 19.82 +/- 1.62 0.000% * 0.0421% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 106 15.60 +/- 0.77 0.000% * 0.0110% (0.17 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 106 14.43 +/- 0.81 0.001% * 0.0067% (0.10 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 106 15.73 +/- 0.50 0.000% * 0.0112% (0.17 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 106 15.67 +/- 1.62 0.001% * 0.0077% (0.12 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 65 21.66 +/- 1.23 0.000% * 0.0424% (0.65 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 65 18.14 +/- 0.88 0.000% * 0.0118% (0.18 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 106 17.67 +/- 0.74 0.000% * 0.0095% (0.15 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 33 30.19 +/- 0.88 0.000% * 0.2223% (0.34 10.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 65 21.88 +/- 1.15 0.000% * 0.0300% (0.46 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 33 21.93 +/- 1.48 0.000% * 0.0299% (0.46 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 65 22.92 +/- 1.07 0.000% * 0.0343% (0.53 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 102 25.67 +/- 0.87 0.000% * 0.0616% (0.95 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 33 18.48 +/- 1.15 0.000% * 0.0081% (0.12 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 33 21.05 +/- 1.49 0.000% * 0.0170% (0.26 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 65 20.05 +/- 0.81 0.000% * 0.0132% (0.20 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 102 24.54 +/- 1.47 0.000% * 0.0369% (0.57 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 33 25.04 +/- 0.92 0.000% * 0.0306% (0.47 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 33 26.18 +/- 1.04 0.000% * 0.0183% (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 = 159.5: * O T QE LYS+ 102 - HG3 LYS+ 102 2.22 +/- 0.21 99.900% * 94.7812% (1.00 10.00 4.00 159.55) = 99.999% kept T QE LYS+ 99 - HG3 LYS+ 102 9.01 +/- 1.35 0.038% * 0.6511% (0.69 10.00 0.02 1.41) = 0.000% T QE LYS+ 38 - HG3 LYS+ 102 11.35 +/- 1.59 0.010% * 0.8749% (0.92 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HG3 LYS+ 33 10.70 +/- 1.13 0.014% * 0.4346% (0.46 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 106 9.62 +/- 0.94 0.020% * 0.1727% (0.18 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 33 11.96 +/- 1.50 0.007% * 0.3234% (0.34 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 106 11.09 +/- 0.80 0.009% * 0.1186% (0.13 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 33 16.56 +/- 1.32 0.001% * 0.4708% (0.50 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 65 16.30 +/- 0.87 0.001% * 0.5298% (0.56 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HG3 LYS+ 65 23.10 +/- 1.05 0.000% * 0.7120% (0.75 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 65 24.54 +/- 0.81 0.000% * 0.7713% (0.81 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HG3 LYS+ 106 18.72 +/- 0.51 0.000% * 0.1594% (0.17 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 = 159.5: * T HA LYS+ 102 - QD LYS+ 102 2.87 +/- 0.73 99.109% * 99.0980% (1.00 10.00 5.05 159.55) = 100.000% kept HA1 GLY 109 - HD2 LYS+ 111 7.23 +/- 0.47 0.812% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% HA ALA 20 - QD LYS+ 65 12.52 +/- 1.43 0.046% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HA CYS 21 - QD LYS+ 65 15.90 +/- 1.49 0.010% * 0.0209% (0.21 1.00 0.02 0.02) = 0.000% T HA LYS+ 102 - QD LYS+ 65 23.22 +/- 0.78 0.001% * 0.2505% (0.25 10.00 0.02 0.02) = 0.000% T HA LYS+ 102 - HD2 LYS+ 111 23.33 +/- 0.89 0.001% * 0.2591% (0.26 10.00 0.02 0.02) = 0.000% HA CYS 50 - HD2 LYS+ 111 14.90 +/- 0.96 0.010% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HA CYS 21 - QD LYS+ 102 21.19 +/- 0.84 0.001% * 0.0828% (0.84 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QD LYS+ 102 20.70 +/- 1.00 0.001% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HA TRP 49 - HD2 LYS+ 111 19.02 +/- 1.00 0.002% * 0.0168% (0.17 1.00 0.02 0.02) = 0.000% HA CYS 50 - QD LYS+ 65 19.56 +/- 1.97 0.002% * 0.0112% (0.11 1.00 0.02 0.02) = 0.000% HA TRP 49 - QD LYS+ 65 21.36 +/- 0.96 0.001% * 0.0162% (0.16 1.00 0.02 0.02) = 0.000% HA ALA 20 - QD LYS+ 102 21.81 +/- 0.67 0.001% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QD LYS+ 65 21.02 +/- 0.58 0.001% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% HA CYS 50 - QD LYS+ 102 26.23 +/- 1.18 0.000% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HA TRP 49 - QD LYS+ 102 29.43 +/- 1.08 0.000% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HA CYS 21 - HD2 LYS+ 111 26.47 +/- 0.36 0.000% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 20 - HD2 LYS+ 111 23.81 +/- 0.46 0.001% * 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 = 0.83, support = 4.84, residual support = 159.9: * O T QB LYS+ 102 - QD LYS+ 102 2.27 +/- 0.35 44.932% * 77.3438% (1.00 10.00 4.75 159.55) = 77.338% kept O T QB LYS+ 65 - QD LYS+ 65 2.16 +/- 0.14 53.142% * 19.1619% (0.25 10.00 5.18 160.99) = 22.661% kept HB3 GLN 17 - QD LYS+ 65 5.74 +/- 1.83 1.655% * 0.0095% (0.12 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 102 6.36 +/- 0.88 0.170% * 0.0264% (0.34 1.00 0.02 22.45) = 0.000% T HB VAL 41 - QD LYS+ 102 9.49 +/- 0.99 0.009% * 0.3765% (0.49 10.00 0.02 0.02) = 0.000% T HG2 PRO 93 - HD2 LYS+ 111 9.90 +/- 0.56 0.006% * 0.1867% (0.24 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 65 6.53 +/- 0.30 0.072% * 0.0134% (0.17 1.00 0.02 26.94) = 0.000% T HG LEU 123 - QD LYS+ 65 12.19 +/- 1.32 0.002% * 0.0302% (0.04 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 102 13.56 +/- 0.99 0.001% * 0.0746% (0.97 1.00 0.02 0.02) = 0.000% T QB LYS+ 65 - QD LYS+ 102 20.93 +/- 0.79 0.000% * 0.7581% (0.98 10.00 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 65 17.46 +/- 0.93 0.000% * 0.1805% (0.23 10.00 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 102 22.10 +/- 0.91 0.000% * 0.7140% (0.92 10.00 0.02 0.02) = 0.000% HB3 PRO 52 - HD2 LYS+ 111 9.53 +/- 1.05 0.009% * 0.0031% (0.04 1.00 0.02 0.02) = 0.000% T QB LYS+ 65 - HD2 LYS+ 111 19.09 +/- 0.71 0.000% * 0.1982% (0.26 10.00 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 65 17.33 +/- 0.98 0.000% * 0.0952% (0.12 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 65 13.67 +/- 1.04 0.001% * 0.0189% (0.24 1.00 0.02 0.02) = 0.000% T HG LEU 123 - QD LYS+ 102 18.92 +/- 1.43 0.000% * 0.1193% (0.15 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HD2 LYS+ 111 20.99 +/- 1.02 0.000% * 0.2022% (0.26 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - QD LYS+ 65 20.62 +/- 0.91 0.000% * 0.1955% (0.25 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 102 17.90 +/- 1.01 0.000% * 0.0531% (0.69 1.00 0.02 0.02) = 0.000% T HG LEU 123 - HD2 LYS+ 111 17.60 +/- 0.98 0.000% * 0.0312% (0.04 10.00 0.02 0.02) = 0.000% T HB VAL 41 - HD2 LYS+ 111 22.25 +/- 1.01 0.000% * 0.0984% (0.13 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 LYS+ 111 17.99 +/- 0.92 0.000% * 0.0139% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD LYS+ 102 24.35 +/- 1.06 0.000% * 0.0376% (0.49 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 LYS+ 111 19.86 +/- 0.87 0.000% * 0.0069% (0.09 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 LYS+ 111 23.81 +/- 0.57 0.000% * 0.0195% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 65 18.58 +/- 0.97 0.000% * 0.0030% (0.04 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 65 21.56 +/- 0.88 0.000% * 0.0067% (0.09 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 102 24.79 +/- 1.65 0.000% * 0.0119% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD2 LYS+ 111 26.68 +/- 0.65 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 = 4.41, residual support = 159.5: * O T HG2 LYS+ 102 - QD LYS+ 102 2.21 +/- 0.08 98.072% * 98.4875% (1.00 10.00 4.41 159.55) = 100.000% kept QB ALA 61 - QD LYS+ 65 4.91 +/- 0.53 1.048% * 0.0131% (0.13 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QD LYS+ 65 5.48 +/- 0.55 0.521% * 0.0216% (0.22 1.00 0.02 26.94) = 0.000% QB ALA 110 - HD2 LYS+ 111 6.41 +/- 0.20 0.174% * 0.0079% (0.08 1.00 0.02 9.12) = 0.000% HG LEU 40 - QD LYS+ 102 10.72 +/- 1.08 0.011% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HD2 LYS+ 111 8.55 +/- 0.54 0.032% * 0.0206% (0.21 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD LYS+ 65 8.81 +/- 0.85 0.031% * 0.0171% (0.17 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD LYS+ 65 9.34 +/- 1.13 0.028% * 0.0171% (0.17 1.00 0.02 0.02) = 0.000% HG LEU 115 - HD2 LYS+ 111 8.25 +/- 0.84 0.045% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD LYS+ 65 11.04 +/- 1.93 0.016% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 73 - QD LYS+ 102 15.68 +/- 0.87 0.001% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 73 - QD LYS+ 65 13.44 +/- 1.12 0.002% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD LYS+ 102 18.03 +/- 2.44 0.001% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 65 14.13 +/- 0.81 0.002% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD LYS+ 102 18.15 +/- 2.15 0.000% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 65 14.82 +/- 0.95 0.001% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 120 - HD2 LYS+ 111 12.14 +/- 0.72 0.004% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 120 - QD LYS+ 102 15.45 +/- 0.98 0.001% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 102 18.72 +/- 0.96 0.000% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 120 - QD LYS+ 65 12.54 +/- 0.88 0.003% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QD LYS+ 102 19.26 +/- 0.97 0.000% * 0.0854% (0.87 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - QD LYS+ 65 23.94 +/- 1.17 0.000% * 0.2489% (0.25 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HD2 LYS+ 111 24.97 +/- 1.80 0.000% * 0.2575% (0.26 10.00 0.02 0.02) = 0.000% QB ALA 61 - HD2 LYS+ 111 15.31 +/- 0.44 0.001% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 115 - QD LYS+ 65 13.93 +/- 1.06 0.002% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 61 - QD LYS+ 102 19.71 +/- 0.58 0.000% * 0.0518% (0.53 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HD2 LYS+ 111 17.47 +/- 0.70 0.000% * 0.0223% (0.23 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD LYS+ 65 14.75 +/- 0.59 0.001% * 0.0077% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD LYS+ 102 18.84 +/- 0.77 0.000% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD LYS+ 102 19.74 +/- 1.34 0.000% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 115 - QD LYS+ 102 20.48 +/- 1.05 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD LYS+ 102 20.91 +/- 1.00 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 40 - HD2 LYS+ 111 20.84 +/- 0.52 0.000% * 0.0206% (0.21 1.00 0.02 0.02) = 0.000% HG LEU 73 - HD2 LYS+ 111 22.97 +/- 0.60 0.000% * 0.0252% (0.26 1.00 0.02 0.02) = 0.000% HG LEU 67 - HD2 LYS+ 111 22.72 +/- 2.63 0.000% * 0.0177% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD LYS+ 65 20.01 +/- 1.59 0.000% * 0.0085% (0.09 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HD2 LYS+ 111 23.10 +/- 1.94 0.000% * 0.0177% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 80 - HD2 LYS+ 111 24.24 +/- 0.94 0.000% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HD2 LYS+ 111 27.08 +/- 0.51 0.000% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 1241 (1.38, 1.68, 29.29 ppm): 42 chemical-shift based assignments, quality = 0.837, support = 4.06, residual support = 159.9: * O T HG3 LYS+ 102 - QD LYS+ 102 2.49 +/- 0.10 46.958% * 76.0877% (1.00 10.00 4.00 159.55) = 78.348% kept O T HG3 LYS+ 65 - QD LYS+ 65 2.44 +/- 0.16 52.380% * 18.8507% (0.25 10.00 4.28 160.99) = 21.652% kept T HG3 LYS+ 106 - QD LYS+ 102 9.80 +/- 0.90 0.015% * 0.7198% (0.95 10.00 0.02 0.02) = 0.000% QB LEU 98 - QD LYS+ 102 6.01 +/- 0.56 0.276% * 0.0260% (0.34 1.00 0.02 1.32) = 0.000% HB2 LYS+ 112 - HD2 LYS+ 111 5.88 +/- 0.51 0.302% * 0.0197% (0.26 1.00 0.02 24.84) = 0.000% HG LEU 98 - QD LYS+ 102 8.70 +/- 0.91 0.034% * 0.0212% (0.28 1.00 0.02 1.32) = 0.000% T HB3 PRO 93 - HD2 LYS+ 111 10.96 +/- 0.72 0.007% * 0.0818% (0.11 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QD LYS+ 102 16.14 +/- 1.21 0.001% * 0.7198% (0.95 10.00 0.02 0.02) = 0.000% T HB3 LEU 73 - QD LYS+ 102 17.76 +/- 0.85 0.000% * 0.7592% (1.00 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HD2 LYS+ 111 14.30 +/- 0.89 0.001% * 0.1882% (0.25 10.00 0.02 0.02) = 0.000% HB VAL 42 - QD LYS+ 102 13.65 +/- 0.80 0.002% * 0.0746% (0.98 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QD LYS+ 65 16.91 +/- 1.57 0.001% * 0.1819% (0.24 10.00 0.02 0.02) = 0.000% HB VAL 42 - QD LYS+ 65 12.22 +/- 0.86 0.004% * 0.0189% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QD LYS+ 65 13.41 +/- 1.28 0.002% * 0.0192% (0.25 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QD LYS+ 102 24.23 +/- 1.11 0.000% * 0.7458% (0.98 10.00 0.02 0.02) = 0.000% QB ALA 12 - QD LYS+ 65 13.35 +/- 1.98 0.003% * 0.0117% (0.15 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QD LYS+ 65 20.25 +/- 0.69 0.000% * 0.1819% (0.24 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HD2 LYS+ 111 22.30 +/- 1.26 0.000% * 0.1950% (0.26 10.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 12.49 +/- 1.32 0.004% * 0.0038% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 102 15.40 +/- 1.64 0.001% * 0.0151% (0.20 1.00 0.02 0.02) = 0.000% T HB3 LEU 73 - HD2 LYS+ 111 23.56 +/- 0.49 0.000% * 0.1985% (0.26 10.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 102 17.24 +/- 1.04 0.000% * 0.0286% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD LYS+ 65 12.32 +/- 1.29 0.004% * 0.0030% (0.04 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HD2 LYS+ 111 24.88 +/- 1.79 0.000% * 0.1989% (0.26 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QD LYS+ 65 24.31 +/- 1.06 0.000% * 0.1923% (0.25 10.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD LYS+ 65 17.06 +/- 1.18 0.001% * 0.0191% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 65 16.02 +/- 0.71 0.001% * 0.0079% (0.10 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD LYS+ 102 24.05 +/- 1.03 0.000% * 0.0754% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 102 20.79 +/- 0.87 0.000% * 0.0313% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 42 - HD2 LYS+ 111 19.56 +/- 0.54 0.000% * 0.0195% (0.26 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD LYS+ 102 24.01 +/- 2.72 0.000% * 0.0461% (0.61 1.00 0.02 0.02) = 0.000% QB LEU 98 - QD LYS+ 65 17.21 +/- 0.78 0.000% * 0.0066% (0.09 1.00 0.02 0.02) = 0.000% QB ALA 84 - HD2 LYS+ 111 17.63 +/- 0.63 0.000% * 0.0075% (0.10 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HD2 LYS+ 111 30.19 +/- 0.88 0.000% * 0.1882% (0.25 10.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.03 +/- 1.08 0.000% * 0.0053% (0.07 1.00 0.02 0.02) = 0.000% QB LEU 98 - HD2 LYS+ 111 19.16 +/- 0.67 0.000% * 0.0068% (0.09 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 65 19.50 +/- 0.68 0.000% * 0.0072% (0.09 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD LYS+ 102 21.39 +/- 0.71 0.000% * 0.0117% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 111 19.75 +/- 0.70 0.000% * 0.0055% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 111 19.77 +/- 1.04 0.000% * 0.0039% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD2 LYS+ 111 21.57 +/- 0.78 0.000% * 0.0031% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 12 - HD2 LYS+ 111 31.56 +/- 2.06 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 = 159.5: * O T QE LYS+ 102 - QD LYS+ 102 2.11 +/- 0.02 99.961% * 97.1326% (1.00 10.00 4.00 159.55) = 100.000% kept T QE LYS+ 99 - QD LYS+ 102 8.84 +/- 1.37 0.029% * 0.6672% (0.69 10.00 0.02 1.41) = 0.000% T QE LYS+ 38 - QD LYS+ 102 10.87 +/- 1.54 0.009% * 0.8966% (0.92 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - QD LYS+ 65 15.18 +/- 0.84 0.001% * 0.1686% (0.17 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - QD LYS+ 65 21.00 +/- 1.07 0.000% * 0.2266% (0.23 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HD2 LYS+ 111 21.95 +/- 1.67 0.000% * 0.2539% (0.26 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HD2 LYS+ 111 20.71 +/- 0.80 0.000% * 0.1744% (0.18 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - QD LYS+ 65 22.75 +/- 0.79 0.000% * 0.2455% (0.25 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HD2 LYS+ 111 30.17 +/- 0.80 0.000% * 0.2344% (0.24 10.00 0.02 0.02) = 0.000% Distance limit 3.02 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 = 159.5: * T HA LYS+ 102 - QE LYS+ 102 3.12 +/- 0.21 99.735% * 98.6090% (1.00 10.00 5.05 159.55) = 99.998% kept T HA LYS+ 102 - QE LYS+ 99 8.93 +/- 0.67 0.216% * 0.6725% (0.68 10.00 0.02 1.41) = 0.001% T HA LYS+ 102 - QE LYS+ 38 12.11 +/- 0.88 0.035% * 0.2257% (0.23 10.00 0.02 0.02) = 0.000% HA CYS 21 - QE LYS+ 99 18.44 +/- 0.53 0.003% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HA CYS 21 - QE LYS+ 102 21.26 +/- 1.06 0.001% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QE LYS+ 102 20.39 +/- 0.95 0.001% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QE LYS+ 99 20.51 +/- 0.70 0.001% * 0.0327% (0.33 1.00 0.02 0.02) = 0.000% HA ALA 20 - QE LYS+ 99 17.79 +/- 0.58 0.003% * 0.0133% (0.13 1.00 0.02 0.02) = 0.000% HA CYS 21 - QE LYS+ 38 20.74 +/- 0.32 0.001% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% HA ALA 20 - QE LYS+ 102 21.92 +/- 0.87 0.001% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HA CYS 50 - QE LYS+ 102 26.00 +/- 1.15 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HA CYS 50 - QE LYS+ 99 24.61 +/- 1.16 0.000% * 0.0301% (0.31 1.00 0.02 0.02) = 0.000% HA TRP 49 - QE LYS+ 102 29.20 +/- 0.97 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HA TRP 49 - QE LYS+ 99 27.80 +/- 0.47 0.000% * 0.0435% (0.44 1.00 0.02 0.02) = 0.000% HA ALA 20 - QE LYS+ 38 21.77 +/- 0.40 0.001% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QE LYS+ 38 28.71 +/- 0.42 0.000% * 0.0110% (0.11 1.00 0.02 0.02) = 0.000% HA CYS 50 - QE LYS+ 38 31.75 +/- 1.23 0.000% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HA TRP 49 - QE LYS+ 38 34.35 +/- 0.39 0.000% * 0.0146% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.03 A, kept. Peak 1245 (1.81, 3.02, 42.50 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 159.5: * T QB LYS+ 102 - QE LYS+ 102 2.67 +/- 0.46 97.411% * 97.3354% (1.00 10.00 4.75 159.55) = 99.992% kept T QB LYS+ 102 - QE LYS+ 99 6.88 +/- 1.28 0.802% * 0.6638% (0.68 10.00 0.02 1.41) = 0.006% T HB VAL 41 - QE LYS+ 99 7.55 +/- 0.47 0.253% * 0.3231% (0.33 10.00 0.02 0.02) = 0.001% T HB VAL 41 - QE LYS+ 102 9.74 +/- 1.07 0.095% * 0.4738% (0.49 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 102 6.19 +/- 0.47 1.013% * 0.0332% (0.34 1.00 0.02 22.45) = 0.000% T QB LYS+ 102 - QE LYS+ 38 10.24 +/- 1.43 0.060% * 0.2228% (0.23 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 99 8.25 +/- 0.48 0.165% * 0.0641% (0.66 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 99 10.21 +/- 0.64 0.047% * 0.0456% (0.47 1.00 0.02 0.02) = 0.000% T HB VAL 41 - QE LYS+ 38 11.88 +/- 0.42 0.017% * 0.1085% (0.11 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 99 10.02 +/- 0.53 0.049% * 0.0226% (0.23 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 102 13.92 +/- 1.05 0.010% * 0.0939% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QE LYS+ 99 13.68 +/- 0.66 0.008% * 0.0651% (0.67 1.00 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 99 11.18 +/- 1.02 0.037% * 0.0102% (0.11 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 38 12.22 +/- 0.36 0.016% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 102 18.28 +/- 0.67 0.001% * 0.0669% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 99 16.92 +/- 1.15 0.003% * 0.0323% (0.33 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QE LYS+ 102 21.24 +/- 0.45 0.001% * 0.0954% (0.98 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 99 20.23 +/- 0.69 0.001% * 0.0613% (0.63 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 102 21.91 +/- 0.74 0.000% * 0.0899% (0.92 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 38 14.96 +/- 0.60 0.005% * 0.0076% (0.08 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 38 17.62 +/- 1.05 0.002% * 0.0153% (0.16 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QE LYS+ 38 20.21 +/- 0.71 0.001% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 102 19.31 +/- 1.03 0.001% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 102 24.71 +/- 1.07 0.000% * 0.0474% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 38 21.33 +/- 1.56 0.001% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 99 22.69 +/- 1.29 0.000% * 0.0102% (0.11 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 102 24.58 +/- 1.47 0.000% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 38 20.87 +/- 1.29 0.001% * 0.0034% (0.04 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 38 28.26 +/- 0.52 0.000% * 0.0206% (0.21 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 38 31.03 +/- 1.27 0.000% * 0.0034% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.04 A, kept. Peak 1246 (1.45, 3.02, 42.50 ppm): 39 chemical-shift based assignments, quality = 0.989, support = 4.35, residual support = 156.2: * O T HG2 LYS+ 102 - QE LYS+ 102 3.17 +/- 0.27 67.886% * 93.1391% (1.00 10.00 4.41 159.55) = 97.667% kept HG LEU 40 - QE LYS+ 99 3.87 +/- 0.77 31.004% * 4.8626% (0.55 1.00 1.91 14.97) = 2.329% kept T HG2 LYS+ 102 - QE LYS+ 99 8.53 +/- 1.49 0.344% * 0.6352% (0.68 10.00 0.02 1.41) = 0.003% T HG2 LYS+ 102 - QE LYS+ 38 10.89 +/- 1.60 0.065% * 0.2132% (0.23 10.00 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 99 9.44 +/- 2.16 0.227% * 0.0436% (0.47 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QE LYS+ 99 9.25 +/- 2.20 0.224% * 0.0436% (0.47 1.00 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 102 11.16 +/- 0.83 0.037% * 0.0746% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 99 11.77 +/- 0.60 0.027% * 0.0623% (0.67 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QE LYS+ 99 11.78 +/- 0.71 0.028% * 0.0551% (0.59 1.00 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 99 10.34 +/- 0.66 0.065% * 0.0158% (0.17 1.00 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 102 15.89 +/- 0.98 0.004% * 0.0913% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 38 12.20 +/- 0.64 0.021% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 99 14.95 +/- 0.81 0.007% * 0.0509% (0.55 1.00 0.02 0.02) = 0.000% QB ALA 61 - QE LYS+ 99 14.38 +/- 0.57 0.008% * 0.0334% (0.36 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 102 18.71 +/- 0.91 0.002% * 0.0746% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QE LYS+ 102 18.58 +/- 2.21 0.002% * 0.0640% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 102 18.73 +/- 2.07 0.002% * 0.0640% (0.69 1.00 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 102 15.67 +/- 0.95 0.005% * 0.0232% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 38 15.58 +/- 0.40 0.005% * 0.0209% (0.22 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QE LYS+ 102 19.61 +/- 0.71 0.001% * 0.0808% (0.87 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 99 15.32 +/- 1.10 0.005% * 0.0158% (0.17 1.00 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 99 16.21 +/- 0.91 0.004% * 0.0158% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QE LYS+ 38 16.14 +/- 1.10 0.004% * 0.0146% (0.16 1.00 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 99 17.13 +/- 0.61 0.003% * 0.0196% (0.21 1.00 0.02 0.02) = 0.000% QB ALA 61 - QE LYS+ 102 19.86 +/- 0.34 0.001% * 0.0490% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 38 16.60 +/- 1.13 0.004% * 0.0146% (0.16 1.00 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 102 18.68 +/- 0.62 0.002% * 0.0287% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 102 19.60 +/- 1.42 0.001% * 0.0318% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 99 19.62 +/- 0.84 0.001% * 0.0217% (0.23 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QE LYS+ 38 19.30 +/- 1.02 0.001% * 0.0185% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 102 20.50 +/- 0.96 0.001% * 0.0232% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 102 21.20 +/- 1.22 0.001% * 0.0232% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 38 17.98 +/- 1.35 0.002% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 61 - QE LYS+ 38 20.53 +/- 0.53 0.001% * 0.0112% (0.12 1.00 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 38 18.81 +/- 0.79 0.002% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 38 24.28 +/- 0.68 0.000% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 38 22.41 +/- 0.75 0.001% * 0.0073% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 38 24.22 +/- 0.41 0.000% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 38 25.80 +/- 0.87 0.000% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.94 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 = 159.5: * O T HG3 LYS+ 102 - QE LYS+ 102 2.22 +/- 0.21 99.141% * 93.0940% (1.00 10.00 4.00 159.55) = 99.999% kept T HG3 LYS+ 102 - QE LYS+ 99 9.01 +/- 1.35 0.037% * 0.6349% (0.68 10.00 0.02 1.41) = 0.000% T HG3 LYS+ 106 - QE LYS+ 102 9.62 +/- 0.94 0.020% * 0.8806% (0.95 10.00 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 102 6.19 +/- 0.32 0.353% * 0.0318% (0.34 1.00 0.02 1.32) = 0.000% T HG3 LYS+ 106 - QE LYS+ 99 11.09 +/- 0.80 0.009% * 0.6006% (0.65 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QE LYS+ 99 11.96 +/- 1.50 0.007% * 0.6006% (0.65 10.00 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 99 6.66 +/- 0.43 0.176% * 0.0217% (0.23 1.00 0.02 15.41) = 0.000% HB VAL 42 - QE LYS+ 99 8.15 +/- 0.51 0.050% * 0.0622% (0.67 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QE LYS+ 38 10.70 +/- 1.13 0.014% * 0.2016% (0.22 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 38 11.35 +/- 1.59 0.010% * 0.2131% (0.23 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QE LYS+ 102 16.56 +/- 1.32 0.001% * 0.8806% (0.95 10.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 102 8.84 +/- 0.77 0.039% * 0.0259% (0.28 1.00 0.02 1.32) = 0.000% QB ALA 124 - QE LYS+ 99 8.18 +/- 1.18 0.070% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 99 8.25 +/- 0.47 0.048% * 0.0177% (0.19 1.00 0.02 15.41) = 0.000% T HG3 LYS+ 65 - QE LYS+ 99 16.30 +/- 0.87 0.001% * 0.6223% (0.67 10.00 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 102 13.95 +/- 0.55 0.002% * 0.0913% (0.98 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 99 14.08 +/- 0.56 0.002% * 0.0633% (0.68 1.00 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 38 10.81 +/- 0.46 0.010% * 0.0073% (0.08 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 38 18.72 +/- 0.51 0.000% * 0.2016% (0.22 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 102 24.54 +/- 0.81 0.000% * 0.9125% (0.98 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 102 17.92 +/- 0.94 0.001% * 0.0929% (1.00 1.00 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 38 14.99 +/- 0.42 0.001% * 0.0209% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 102 16.93 +/- 1.03 0.001% * 0.0349% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 99 18.52 +/- 2.25 0.001% * 0.0385% (0.41 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 38 23.10 +/- 1.05 0.000% * 0.2089% (0.22 10.00 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 102 15.88 +/- 1.24 0.001% * 0.0184% (0.20 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 99 20.49 +/- 0.78 0.000% * 0.0629% (0.68 1.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 38 13.87 +/- 0.55 0.002% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 38 18.16 +/- 3.42 0.001% * 0.0129% (0.14 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 38 17.57 +/- 0.39 0.000% * 0.0213% (0.23 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 99 18.54 +/- 0.55 0.000% * 0.0238% (0.26 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 99 18.59 +/- 0.65 0.000% * 0.0261% (0.28 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 102 23.97 +/- 1.15 0.000% * 0.0923% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 102 20.65 +/- 0.67 0.000% * 0.0383% (0.41 1.00 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 38 14.98 +/- 1.45 0.001% * 0.0042% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 102 24.43 +/- 2.75 0.000% * 0.0565% (0.61 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 99 17.54 +/- 0.73 0.001% * 0.0098% (0.11 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 102 21.47 +/- 0.88 0.000% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 38 21.95 +/- 0.39 0.000% * 0.0080% (0.09 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 38 30.18 +/- 0.69 0.000% * 0.0211% (0.23 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 38 22.41 +/- 0.54 0.000% * 0.0033% (0.04 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 38 26.42 +/- 0.55 0.000% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.02 A, kept. Peak 1248 (1.68, 3.02, 42.50 ppm): 36 chemical-shift based assignments, quality = 0.862, support = 4.06, residual support = 163.4: * O T QD LYS+ 102 - QE LYS+ 102 2.11 +/- 0.02 32.132% * 80.9241% (1.00 10.00 4.00 159.55) = 83.603% kept O T QD LYS+ 99 - QE LYS+ 99 2.10 +/- 0.03 33.832% * 12.2869% (0.15 10.00 4.53 176.30) = 13.365% kept O QD LYS+ 38 - QE LYS+ 38 2.10 +/- 0.03 33.963% * 2.7766% (0.18 1.00 3.74 213.06) = 3.032% kept T QD LYS+ 102 - QE LYS+ 99 8.84 +/- 1.37 0.009% * 0.5519% (0.68 10.00 0.02 1.41) = 0.000% T QD LYS+ 99 - QE LYS+ 102 8.09 +/- 1.14 0.014% * 0.1802% (0.22 10.00 0.02 1.41) = 0.000% T QD LYS+ 106 - QE LYS+ 102 9.12 +/- 1.33 0.008% * 0.2018% (0.25 10.00 0.02 0.02) = 0.000% QD LYS+ 38 - QE LYS+ 99 7.82 +/- 0.78 0.016% * 0.0442% (0.55 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 38 10.87 +/- 1.54 0.003% * 0.1852% (0.23 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - QE LYS+ 38 8.91 +/- 0.54 0.006% * 0.0412% (0.05 10.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 99 11.28 +/- 0.76 0.002% * 0.1376% (0.17 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 99 8.94 +/- 1.00 0.007% * 0.0290% (0.36 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QE LYS+ 102 11.08 +/- 1.91 0.003% * 0.0648% (0.80 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 99 10.30 +/- 0.90 0.003% * 0.0509% (0.63 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 99 15.18 +/- 0.84 0.000% * 0.3125% (0.39 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 102 13.90 +/- 1.29 0.000% * 0.0426% (0.53 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 102 21.95 +/- 1.67 0.000% * 0.5559% (0.69 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 99 20.71 +/- 0.80 0.000% * 0.3791% (0.47 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 99 13.78 +/- 0.81 0.000% * 0.0227% (0.28 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 102 22.75 +/- 0.79 0.000% * 0.4582% (0.57 10.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 102 17.63 +/- 1.72 0.000% * 0.0524% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 102 18.32 +/- 1.23 0.000% * 0.0747% (0.92 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 38 17.74 +/- 0.81 0.000% * 0.0462% (0.06 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 102 17.08 +/- 1.15 0.000% * 0.0333% (0.41 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 38 21.00 +/- 1.07 0.000% * 0.1049% (0.13 10.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 99 19.06 +/- 1.04 0.000% * 0.0357% (0.44 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 99 21.06 +/- 0.65 0.000% * 0.0522% (0.65 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 102 22.90 +/- 0.71 0.000% * 0.0766% (0.95 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 102 21.57 +/- 1.24 0.000% * 0.0458% (0.57 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 99 21.66 +/- 0.79 0.000% * 0.0312% (0.39 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 38 20.09 +/- 1.18 0.000% * 0.0171% (0.21 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 38 17.74 +/- 0.58 0.000% * 0.0076% (0.09 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 38 19.16 +/- 0.96 0.000% * 0.0097% (0.12 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 38 30.17 +/- 0.80 0.000% * 0.1272% (0.16 10.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 38 21.91 +/- 0.76 0.000% * 0.0120% (0.15 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 38 28.81 +/- 0.51 0.000% * 0.0175% (0.22 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 38 29.07 +/- 0.48 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 = 0.726, support = 5.77, residual support = 135.8: * O T HB ILE 103 - HA ILE 103 2.96 +/- 0.02 27.162% * 82.5223% (1.00 10.00 5.66 135.78) = 65.898% kept O T HG12 ILE 103 - HA ILE 103 2.50 +/- 0.22 71.024% * 16.3310% (0.20 10.00 5.98 135.78) = 34.100% kept QB LYS+ 106 - HA ILE 103 6.09 +/- 0.31 0.365% * 0.0661% (0.80 1.00 0.02 0.02) = 0.001% HB3 ASP- 105 - HA ILE 103 6.67 +/- 0.18 0.206% * 0.0818% (0.99 1.00 0.02 4.46) = 0.000% HB3 LYS+ 38 - HA THR 39 5.03 +/- 0.06 1.127% * 0.0068% (0.08 1.00 0.02 22.95) = 0.000% QB LYS+ 33 - HA THR 39 7.94 +/- 0.60 0.082% * 0.0258% (0.31 1.00 0.02 0.02) = 0.000% T HB ILE 103 - HA THR 39 14.82 +/- 0.43 0.002% * 0.2726% (0.33 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA THR 39 10.68 +/- 1.06 0.015% * 0.0272% (0.33 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA ILE 103 14.29 +/- 0.58 0.002% * 0.0781% (0.95 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ILE 103 12.75 +/- 0.38 0.004% * 0.0206% (0.25 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA THR 39 13.64 +/- 0.43 0.003% * 0.0270% (0.33 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA ILE 103 18.16 +/- 2.42 0.001% * 0.0823% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA THR 39 15.41 +/- 0.48 0.001% * 0.0218% (0.26 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA ILE 103 16.86 +/- 0.67 0.001% * 0.0339% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA ILE 103 20.16 +/- 0.63 0.000% * 0.0689% (0.84 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA ILE 103 21.12 +/- 0.78 0.000% * 0.0740% (0.90 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA THR 39 13.57 +/- 0.58 0.003% * 0.0054% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA THR 39 15.85 +/- 1.17 0.001% * 0.0112% (0.14 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA ILE 103 18.72 +/- 0.46 0.000% * 0.0310% (0.38 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA ILE 103 21.40 +/- 1.32 0.000% * 0.0339% (0.41 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA ILE 103 25.38 +/- 0.79 0.000% * 0.0823% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA THR 39 24.88 +/- 0.45 0.000% * 0.0228% (0.28 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA THR 39 23.40 +/- 0.43 0.000% * 0.0102% (0.12 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA THR 39 28.58 +/- 0.93 0.000% * 0.0272% (0.33 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA THR 39 29.17 +/- 0.62 0.000% * 0.0245% (0.30 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA THR 39 27.45 +/- 1.38 0.000% * 0.0112% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.24 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 = 0.951, support = 5.3, residual support = 135.8: * O T QG2 ILE 103 - HA ILE 103 2.71 +/- 0.05 79.255% * 68.5552% (1.00 10.00 5.34 135.78) = 91.124% kept T QD1 ILE 103 - HA ILE 103 3.59 +/- 0.39 17.215% * 30.7355% (0.45 10.00 4.92 135.78) = 8.874% kept QD2 LEU 40 - HA ILE 103 5.35 +/- 0.33 1.455% * 0.0662% (0.97 1.00 0.02 0.02) = 0.002% QD2 LEU 40 - HA THR 39 5.65 +/- 0.23 0.979% * 0.0219% (0.32 1.00 0.02 23.42) = 0.000% QD2 LEU 71 - HA THR 39 5.90 +/- 0.62 0.937% * 0.0128% (0.19 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA THR 39 8.60 +/- 1.00 0.103% * 0.0222% (0.32 1.00 0.02 0.02) = 0.000% T QG2 ILE 103 - HA THR 39 12.68 +/- 0.33 0.008% * 0.2265% (0.33 10.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA ILE 103 12.35 +/- 1.97 0.014% * 0.0672% (0.98 1.00 0.02 0.02) = 0.000% T QD1 ILE 103 - HA THR 39 13.10 +/- 0.67 0.006% * 0.1015% (0.15 10.00 0.02 0.02) = 0.000% QD2 LEU 71 - HA ILE 103 12.31 +/- 0.45 0.009% * 0.0388% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA ILE 103 12.96 +/- 0.40 0.007% * 0.0191% (0.28 1.00 0.02 0.02) = 0.000% HB VAL 75 - HA ILE 103 14.79 +/- 0.77 0.003% * 0.0282% (0.41 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA ILE 103 18.63 +/- 0.78 0.001% * 0.0672% (0.98 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA THR 39 13.09 +/- 0.69 0.007% * 0.0063% (0.09 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA THR 39 19.26 +/- 1.05 0.001% * 0.0222% (0.32 1.00 0.02 0.02) = 0.000% HB VAL 75 - HA THR 39 18.27 +/- 0.77 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 = 0.55, support = 5.15, residual support = 135.8: O T QG2 ILE 103 - HA ILE 103 2.71 +/- 0.05 79.259% * 21.1374% (0.25 10.00 5.34 135.78) = 55.428% kept * T QD1 ILE 103 - HA ILE 103 3.59 +/- 0.39 17.216% * 78.2519% (0.92 10.00 4.92 135.78) = 44.570% kept QD2 LEU 71 - HA THR 39 5.90 +/- 0.62 0.938% * 0.0234% (0.28 1.00 0.02 0.02) = 0.001% QD2 LEU 40 - HA ILE 103 5.35 +/- 0.33 1.455% * 0.0131% (0.15 1.00 0.02 0.02) = 0.001% QD2 LEU 40 - HA THR 39 5.65 +/- 0.23 0.979% * 0.0043% (0.05 1.00 0.02 23.42) = 0.000% T QD1 ILE 103 - HA THR 39 13.10 +/- 0.67 0.006% * 0.2585% (0.30 10.00 0.02 0.02) = 0.000% QD2 LEU 71 - HA ILE 103 12.31 +/- 0.45 0.009% * 0.0708% (0.84 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA ILE 103 12.96 +/- 0.40 0.007% * 0.0846% (1.00 1.00 0.02 0.02) = 0.000% T QG2 ILE 103 - HA THR 39 12.68 +/- 0.33 0.008% * 0.0698% (0.08 10.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA THR 39 8.60 +/- 1.00 0.103% * 0.0049% (0.06 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA ILE 103 12.35 +/- 1.97 0.014% * 0.0148% (0.18 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA THR 39 13.09 +/- 0.69 0.007% * 0.0279% (0.33 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA ILE 103 18.63 +/- 0.78 0.001% * 0.0289% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA THR 39 19.26 +/- 1.05 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 = 135.8: * O T HA ILE 103 - HB ILE 103 2.96 +/- 0.02 99.971% * 98.6567% (1.00 10.00 5.66 135.78) = 100.000% kept T HA THR 39 - HB ILE 103 14.82 +/- 0.43 0.006% * 0.7164% (0.73 10.00 0.02 0.02) = 0.000% HA ASP- 44 - HB ILE 103 13.59 +/- 0.45 0.011% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% HA SER 85 - HB ILE 103 17.77 +/- 0.76 0.002% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB ILE 103 14.94 +/- 0.86 0.006% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HB THR 77 - HB ILE 103 19.85 +/- 0.81 0.001% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB ILE 103 20.82 +/- 0.53 0.001% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB ILE 103 24.45 +/- 0.82 0.000% * 0.0790% (0.80 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB ILE 103 26.79 +/- 0.79 0.000% * 0.0598% (0.61 1.00 0.02 0.02) = 0.000% HA MET 11 - HB ILE 103 33.26 +/- 3.38 0.000% * 0.0911% (0.92 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB ILE 103 27.53 +/- 1.66 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB ILE 103 31.36 +/- 2.39 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 = 0.876, support = 4.15, residual support = 135.8: * O T QG2 ILE 103 - HB ILE 103 2.12 +/- 0.01 60.628% * 68.8462% (1.00 10.00 3.99 135.78) = 77.464% kept O T QD1 ILE 103 - HB ILE 103 2.31 +/- 0.24 39.343% * 30.8659% (0.45 10.00 4.72 135.78) = 22.536% kept QD2 LEU 40 - HB ILE 103 7.75 +/- 0.32 0.027% * 0.0664% (0.97 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HB ILE 103 14.67 +/- 2.02 0.001% * 0.0675% (0.98 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB ILE 103 14.54 +/- 0.47 0.001% * 0.0390% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB ILE 103 14.87 +/- 0.38 0.001% * 0.0191% (0.28 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB ILE 103 16.06 +/- 0.85 0.000% * 0.0283% (0.41 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB ILE 103 20.51 +/- 0.80 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 = 0.725, support = 4.5, residual support = 135.8: * O T QD1 ILE 103 - HB ILE 103 2.31 +/- 0.24 39.343% * 78.5650% (0.92 10.00 4.72 135.78) = 70.608% kept O T QG2 ILE 103 - HB ILE 103 2.12 +/- 0.01 60.629% * 21.2220% (0.25 10.00 3.99 135.78) = 29.392% kept QD2 LEU 40 - HB ILE 103 7.75 +/- 0.32 0.027% * 0.0131% (0.15 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB ILE 103 14.87 +/- 0.38 0.001% * 0.0849% (1.00 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB ILE 103 14.54 +/- 0.47 0.001% * 0.0711% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HB ILE 103 14.67 +/- 2.02 0.001% * 0.0149% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB ILE 103 20.51 +/- 0.80 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 = 5.34, residual support = 135.8: * O T HA ILE 103 - QG2 ILE 103 2.71 +/- 0.05 99.935% * 98.6567% (1.00 10.00 5.34 135.78) = 100.000% kept T HA THR 39 - QG2 ILE 103 12.68 +/- 0.33 0.010% * 0.7164% (0.73 10.00 0.02 0.02) = 0.000% HA ASP- 44 - QG2 ILE 103 10.24 +/- 0.41 0.036% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% HA SER 85 - QG2 ILE 103 14.75 +/- 0.63 0.004% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% HB THR 77 - QG2 ILE 103 15.84 +/- 0.61 0.003% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG2 ILE 103 12.89 +/- 0.69 0.009% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG2 ILE 103 15.93 +/- 0.49 0.002% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QG2 ILE 103 20.10 +/- 0.60 0.001% * 0.0790% (0.80 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 ILE 103 20.79 +/- 0.65 0.000% * 0.0598% (0.61 1.00 0.02 0.02) = 0.000% HA MET 11 - QG2 ILE 103 27.80 +/- 2.67 0.000% * 0.0911% (0.92 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QG2 ILE 103 22.77 +/- 1.28 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 12 - QG2 ILE 103 26.15 +/- 1.84 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 = 0.985, support = 4.01, residual support = 135.7: * O T HB ILE 103 - QG2 ILE 103 2.12 +/- 0.01 86.459% * 82.2749% (1.00 10.00 3.99 135.78) = 98.123% kept O T HG12 ILE 103 - QG2 ILE 103 3.17 +/- 0.14 8.091% * 16.2821% (0.20 10.00 5.37 135.78) = 1.817% kept QB LYS+ 106 - QG2 ILE 103 3.57 +/- 0.39 5.025% * 0.8579% (0.80 1.00 0.26 0.02) = 0.059% HB3 ASP- 105 - QG2 ILE 103 5.20 +/- 0.28 0.419% * 0.0815% (0.99 1.00 0.02 4.46) = 0.000% QB LYS+ 33 - QG2 ILE 103 14.14 +/- 0.57 0.001% * 0.0778% (0.95 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 ILE 103 16.81 +/- 2.24 0.001% * 0.0821% (1.00 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG2 ILE 103 13.20 +/- 0.32 0.002% * 0.0205% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 123 - QG2 ILE 103 14.48 +/- 0.49 0.001% * 0.0338% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 ILE 103 16.55 +/- 0.69 0.000% * 0.0738% (0.90 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 ILE 103 16.76 +/- 0.58 0.000% * 0.0687% (0.84 1.00 0.02 0.02) = 0.000% HB ILE 56 - QG2 ILE 103 14.95 +/- 0.61 0.001% * 0.0309% (0.38 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 ILE 103 16.75 +/- 1.23 0.000% * 0.0338% (0.41 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 ILE 103 20.72 +/- 0.79 0.000% * 0.0821% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 2.64 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 = 135.8: * T HA ILE 103 - QD1 ILE 103 3.59 +/- 0.39 99.340% * 98.6567% (0.92 10.00 4.92 135.78) = 99.999% kept T HA THR 39 - QD1 ILE 103 13.10 +/- 0.67 0.045% * 0.7164% (0.67 10.00 0.02 0.02) = 0.000% HA ASP- 44 - QD1 ILE 103 9.79 +/- 0.72 0.272% * 0.0933% (0.87 1.00 0.02 0.02) = 0.000% HA SER 85 - QD1 ILE 103 12.55 +/- 0.66 0.066% * 0.0967% (0.90 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QD1 ILE 103 10.33 +/- 0.72 0.223% * 0.0274% (0.26 1.00 0.02 0.02) = 0.000% HB THR 77 - QD1 ILE 103 14.32 +/- 0.69 0.028% * 0.0967% (0.90 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QD1 ILE 103 18.25 +/- 0.78 0.007% * 0.0790% (0.74 1.00 0.02 0.02) = 0.000% HA ALA 57 - QD1 ILE 103 16.13 +/- 0.77 0.013% * 0.0305% (0.28 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QD1 ILE 103 20.64 +/- 0.79 0.003% * 0.0598% (0.56 1.00 0.02 0.02) = 0.000% HA MET 11 - QD1 ILE 103 27.28 +/- 3.12 0.001% * 0.0911% (0.85 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QD1 ILE 103 22.44 +/- 1.62 0.002% * 0.0220% (0.21 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 ILE 103 25.70 +/- 2.09 0.001% * 0.0305% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.87 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 = 0.754, support = 4.69, residual support = 135.8: * O T HB ILE 103 - QD1 ILE 103 2.31 +/- 0.24 39.193% * 82.9317% (0.92 10.00 4.72 135.78) = 77.128% kept O T HG12 ILE 103 - QD1 ILE 103 2.13 +/- 0.01 58.723% * 16.4121% (0.18 10.00 4.61 135.78) = 22.869% kept QB LYS+ 106 - QD1 ILE 103 4.18 +/- 0.63 2.029% * 0.0664% (0.74 1.00 0.02 0.02) = 0.003% HB3 ASP- 105 - QD1 ILE 103 7.53 +/- 0.69 0.051% * 0.0822% (0.91 1.00 0.02 4.46) = 0.000% QB LYS+ 33 - QD1 ILE 103 13.33 +/- 0.93 0.001% * 0.0785% (0.87 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD1 ILE 103 15.03 +/- 0.78 0.001% * 0.0744% (0.83 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD1 ILE 103 14.84 +/- 0.64 0.001% * 0.0693% (0.77 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD1 ILE 103 13.44 +/- 0.58 0.001% * 0.0207% (0.23 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD1 ILE 103 18.01 +/- 1.99 0.000% * 0.0827% (0.92 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD1 ILE 103 15.36 +/- 0.75 0.000% * 0.0311% (0.35 1.00 0.02 0.02) = 0.000% HG LEU 123 - QD1 ILE 103 16.57 +/- 0.92 0.000% * 0.0341% (0.38 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD1 ILE 103 16.96 +/- 1.31 0.000% * 0.0341% (0.38 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD1 ILE 103 20.77 +/- 0.88 0.000% * 0.0827% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 2.76 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 = 215.4: * O T HB2 LEU 104 - HA LEU 104 3.02 +/- 0.00 99.912% * 99.7433% (0.87 10.00 5.98 215.37) = 100.000% kept QG2 VAL 108 - HA LEU 104 10.68 +/- 0.26 0.051% * 0.1110% (0.96 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - HA LEU 104 12.38 +/- 0.95 0.025% * 0.0651% (0.56 1.00 0.02 0.02) = 0.000% HG LEU 63 - HA LEU 104 13.97 +/- 0.51 0.010% * 0.0201% (0.17 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HA LEU 104 20.80 +/- 0.65 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 = 215.4: * O T HB3 LEU 104 - HA LEU 104 2.50 +/- 0.05 99.947% * 99.4463% (0.76 10.00 5.31 215.37) = 100.000% kept QG1 VAL 70 - HA LEU 104 9.79 +/- 0.56 0.030% * 0.1256% (0.96 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HA LEU 104 11.42 +/- 0.61 0.012% * 0.1290% (0.99 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA LEU 104 12.96 +/- 0.59 0.005% * 0.1290% (0.99 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HA LEU 104 13.80 +/- 0.56 0.004% * 0.0535% (0.41 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HA LEU 104 16.06 +/- 1.27 0.002% * 0.1167% (0.89 1.00 0.02 0.02) = 0.000% Distance limit 2.86 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 = 5.81, residual support = 215.4: * O T HG LEU 104 - HA LEU 104 3.37 +/- 0.26 97.769% * 99.5259% (1.00 10.00 5.81 215.37) = 99.999% kept HB3 LYS+ 121 - HA LEU 104 7.97 +/- 0.76 0.768% * 0.0995% (1.00 1.00 0.02 0.02) = 0.001% HD2 LYS+ 121 - HA LEU 104 7.73 +/- 1.62 1.436% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LEU 104 15.98 +/- 0.51 0.009% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HA LEU 104 17.54 +/- 0.76 0.006% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LEU 104 20.27 +/- 0.88 0.002% * 0.0960% (0.96 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HA LEU 104 18.52 +/- 1.48 0.004% * 0.0374% (0.37 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LEU 104 18.66 +/- 0.42 0.004% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LEU 104 21.53 +/- 0.72 0.002% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.27 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 = 215.4: * T QD1 LEU 104 - HA LEU 104 3.53 +/- 0.11 99.755% * 98.8828% (0.96 10.00 5.31 215.37) = 99.999% kept T QD1 LEU 63 - HA LEU 104 10.54 +/- 0.23 0.144% * 0.4212% (0.41 10.00 0.02 0.02) = 0.001% T QD1 LEU 73 - HA LEU 104 13.69 +/- 0.41 0.031% * 0.4212% (0.41 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HA LEU 104 13.13 +/- 0.33 0.039% * 0.0783% (0.76 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 104 16.17 +/- 0.58 0.011% * 0.0889% (0.87 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 104 18.31 +/- 0.62 0.005% * 0.0820% (0.80 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - HA LEU 104 15.56 +/- 0.44 0.014% * 0.0255% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.16 A, kept. Peak 1271 (0.73, 4.32, 55.17 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 5.66, residual support = 215.4: * T QD2 LEU 104 - HA LEU 104 1.98 +/- 0.31 99.774% * 98.7440% (1.00 10.00 5.66 215.37) = 99.999% kept T QD1 LEU 98 - HA LEU 104 5.86 +/- 0.41 0.182% * 0.3048% (0.31 10.00 0.02 7.77) = 0.001% T QG1 VAL 41 - HA LEU 104 8.08 +/- 0.25 0.033% * 0.1954% (0.20 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA LEU 104 9.97 +/- 0.49 0.009% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% T QG2 VAL 18 - HA LEU 104 16.72 +/- 0.68 0.000% * 0.5590% (0.56 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA LEU 104 18.55 +/- 0.60 0.000% * 0.0953% (0.96 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HA LEU 104 18.66 +/- 0.55 0.000% * 0.0678% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.02 A, kept. Peak 1272 (4.32, 1.04, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.866, support = 5.98, residual support = 215.4: * O T HA LEU 104 - HB2 LEU 104 3.02 +/- 0.00 99.994% * 99.7454% (0.87 10.00 5.98 215.37) = 100.000% kept HA TRP 87 - HB2 LEU 104 16.68 +/- 0.68 0.004% * 0.0448% (0.39 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 LEU 104 19.73 +/- 0.63 0.001% * 0.0687% (0.60 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB2 LEU 104 23.83 +/- 1.48 0.000% * 0.0764% (0.66 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 LEU 104 27.87 +/- 2.29 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 = 5.42, residual support = 215.4: * O T HB3 LEU 104 - HB2 LEU 104 1.75 +/- 0.00 99.973% * 99.4463% (0.66 10.00 5.42 215.37) = 100.000% kept QG1 VAL 70 - HB2 LEU 104 7.44 +/- 0.52 0.019% * 0.1256% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 LEU 104 9.52 +/- 0.66 0.004% * 0.1290% (0.86 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 104 10.88 +/- 0.54 0.002% * 0.1290% (0.86 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 LEU 104 10.92 +/- 0.56 0.002% * 0.0535% (0.36 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HB2 LEU 104 13.74 +/- 1.34 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 = 6.0, residual support = 215.4: * O T HG LEU 104 - HB2 LEU 104 2.33 +/- 0.20 99.406% * 99.5259% (0.87 10.00 6.00 215.37) = 100.000% kept HB3 LYS+ 121 - HB2 LEU 104 6.73 +/- 0.87 0.221% * 0.0995% (0.87 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 104 7.27 +/- 1.66 0.367% * 0.0307% (0.27 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 LEU 104 15.26 +/- 0.56 0.001% * 0.0976% (0.85 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HB2 LEU 104 15.18 +/- 0.69 0.002% * 0.0684% (0.60 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB2 LEU 104 17.86 +/- 0.90 0.001% * 0.0960% (0.84 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HB2 LEU 104 16.31 +/- 1.54 0.001% * 0.0374% (0.33 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 104 16.88 +/- 0.43 0.001% * 0.0197% (0.17 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 104 18.61 +/- 0.75 0.000% * 0.0248% (0.22 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 = 5.42, residual support = 215.4: * O T QD1 LEU 104 - HB2 LEU 104 2.66 +/- 0.17 99.844% * 98.8828% (0.84 10.00 5.42 215.37) = 99.999% kept T QD1 LEU 63 - HB2 LEU 104 8.32 +/- 0.26 0.117% * 0.4212% (0.36 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HB2 LEU 104 11.83 +/- 0.38 0.014% * 0.4212% (0.36 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 LEU 104 11.49 +/- 0.37 0.016% * 0.0783% (0.66 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 104 15.20 +/- 0.60 0.003% * 0.0889% (0.75 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 104 17.01 +/- 0.69 0.002% * 0.0820% (0.69 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - HB2 LEU 104 14.76 +/- 0.48 0.004% * 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 = 5.92, residual support = 215.4: * O T QD2 LEU 104 - HB2 LEU 104 3.07 +/- 0.18 93.397% * 99.0156% (0.87 10.00 5.92 215.37) = 99.996% kept T QG1 VAL 41 - HB2 LEU 104 6.70 +/- 0.25 0.940% * 0.1960% (0.17 10.00 0.02 0.02) = 0.002% QD1 LEU 98 - HB2 LEU 104 5.11 +/- 0.50 5.394% * 0.0306% (0.27 1.00 0.02 7.77) = 0.002% QG1 VAL 43 - HB2 LEU 104 8.43 +/- 0.60 0.251% * 0.0338% (0.30 1.00 0.02 0.02) = 0.000% T QG2 VAL 18 - HB2 LEU 104 14.34 +/- 0.74 0.010% * 0.5606% (0.49 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - HB2 LEU 104 16.40 +/- 0.59 0.004% * 0.0956% (0.84 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HB2 LEU 104 16.95 +/- 0.63 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 = 215.4: * O T HA LEU 104 - HB3 LEU 104 2.50 +/- 0.05 99.999% * 99.7454% (0.76 10.00 5.31 215.37) = 100.000% kept HA TRP 87 - HB3 LEU 104 17.94 +/- 0.67 0.001% * 0.0448% (0.34 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB3 LEU 104 21.11 +/- 0.63 0.000% * 0.0687% (0.52 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB3 LEU 104 25.07 +/- 1.51 0.000% * 0.0764% (0.58 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB3 LEU 104 29.04 +/- 2.38 0.000% * 0.0647% (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 1279 (1.04, 0.86, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.663, support = 5.42, residual support = 215.4: * O T HB2 LEU 104 - HB3 LEU 104 1.75 +/- 0.00 99.995% * 99.7433% (0.66 10.00 5.42 215.37) = 100.000% kept QG2 VAL 108 - HB3 LEU 104 11.08 +/- 0.19 0.002% * 0.1110% (0.74 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - HB3 LEU 104 10.83 +/- 0.85 0.002% * 0.0651% (0.43 1.00 0.02 0.02) = 0.000% HG LEU 63 - HB3 LEU 104 11.98 +/- 0.64 0.001% * 0.0201% (0.13 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB3 LEU 104 19.58 +/- 0.77 0.000% * 0.0605% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 2.47 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 = 5.26, residual support = 215.4: * O T HG LEU 104 - HB3 LEU 104 2.93 +/- 0.10 94.713% * 99.5259% (0.76 10.00 5.26 215.37) = 99.997% kept HB3 LYS+ 121 - HB3 LEU 104 6.09 +/- 0.90 1.824% * 0.0995% (0.76 1.00 0.02 0.02) = 0.002% HD2 LYS+ 121 - HB3 LEU 104 6.24 +/- 1.66 3.447% * 0.0307% (0.24 1.00 0.02 0.02) = 0.001% HB3 LYS+ 111 - HB3 LEU 104 15.57 +/- 0.52 0.004% * 0.0976% (0.75 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HB3 LEU 104 15.43 +/- 0.85 0.005% * 0.0684% (0.52 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB3 LEU 104 19.30 +/- 0.95 0.001% * 0.0960% (0.74 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HB3 LEU 104 17.71 +/- 1.57 0.002% * 0.0374% (0.29 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB3 LEU 104 18.29 +/- 0.43 0.002% * 0.0197% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB3 LEU 104 19.50 +/- 0.81 0.001% * 0.0248% (0.19 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 = 215.4: * O T QD1 LEU 104 - HB3 LEU 104 2.11 +/- 0.21 99.975% * 98.8828% (0.74 10.00 5.00 215.37) = 100.000% kept T QD1 LEU 63 - HB3 LEU 104 9.08 +/- 0.37 0.018% * 0.4212% (0.31 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HB3 LEU 104 13.25 +/- 0.37 0.002% * 0.4212% (0.31 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 104 11.84 +/- 0.43 0.004% * 0.0783% (0.58 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LEU 104 16.59 +/- 0.58 0.001% * 0.0889% (0.66 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 104 18.44 +/- 0.67 0.000% * 0.0820% (0.61 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - HB3 LEU 104 15.89 +/- 0.48 0.001% * 0.0255% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.18 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 = 5.35, residual support = 215.4: * O T QD2 LEU 104 - HB3 LEU 104 2.77 +/- 0.19 99.025% * 99.0156% (0.76 10.00 5.35 215.37) = 99.999% kept T QG1 VAL 41 - HB3 LEU 104 7.91 +/- 0.29 0.190% * 0.1960% (0.15 10.00 0.02 0.02) = 0.000% QD1 LEU 98 - HB3 LEU 104 6.42 +/- 0.45 0.724% * 0.0306% (0.24 1.00 0.02 7.77) = 0.000% T QG2 VAL 18 - HB3 LEU 104 15.42 +/- 0.79 0.004% * 0.5606% (0.43 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - HB3 LEU 104 9.88 +/- 0.59 0.054% * 0.0338% (0.26 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HB3 LEU 104 17.68 +/- 0.61 0.002% * 0.0956% (0.74 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HB3 LEU 104 18.17 +/- 0.67 0.001% * 0.0680% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 3.26 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 = 5.81, residual support = 215.4: * O T HA LEU 104 - HG LEU 104 3.37 +/- 0.26 99.990% * 99.7454% (1.00 10.00 5.81 215.37) = 100.000% kept HA TRP 87 - HG LEU 104 17.26 +/- 0.68 0.006% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HG LEU 104 19.94 +/- 0.70 0.003% * 0.0687% (0.69 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HG LEU 104 23.75 +/- 1.72 0.001% * 0.0764% (0.76 1.00 0.02 0.02) = 0.000% HA ALA 12 - HG LEU 104 27.55 +/- 2.56 0.000% * 0.0647% (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 1285 (1.04, 1.53, 26.82 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 6.0, residual support = 215.4: * O T HB2 LEU 104 - HG LEU 104 2.33 +/- 0.20 99.982% * 99.7433% (0.87 10.00 6.00 215.37) = 100.000% kept QG2 VAL 108 - HG LEU 104 11.88 +/- 0.18 0.006% * 0.1110% (0.97 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - HG LEU 104 12.01 +/- 0.79 0.008% * 0.0651% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 63 - HG LEU 104 12.89 +/- 0.85 0.004% * 0.0201% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HG LEU 104 21.41 +/- 0.73 0.000% * 0.0605% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.13 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 = 5.26, residual support = 215.4: * O T HB3 LEU 104 - HG LEU 104 2.93 +/- 0.10 99.467% * 99.4463% (0.76 10.00 5.26 215.37) = 99.999% kept QG1 VAL 70 - HG LEU 104 7.61 +/- 0.86 0.405% * 0.1256% (0.97 1.00 0.02 0.02) = 0.001% QD1 LEU 71 - HG LEU 104 10.63 +/- 0.80 0.050% * 0.1290% (0.99 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HG LEU 104 10.64 +/- 0.74 0.048% * 0.1290% (0.99 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HG LEU 104 12.21 +/- 0.80 0.021% * 0.0535% (0.41 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HG LEU 104 14.44 +/- 1.56 0.009% * 0.1167% (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 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 = 5.26, residual support = 215.4: * O T QD1 LEU 104 - HG LEU 104 2.11 +/- 0.02 99.983% * 98.8828% (0.97 10.00 5.26 215.37) = 100.000% kept T QD1 LEU 63 - HG LEU 104 9.75 +/- 0.47 0.011% * 0.4212% (0.41 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HG LEU 104 11.82 +/- 0.59 0.003% * 0.4212% (0.41 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HG LEU 104 13.26 +/- 0.43 0.002% * 0.0783% (0.76 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG LEU 104 15.34 +/- 0.68 0.001% * 0.0889% (0.87 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 104 17.24 +/- 0.77 0.000% * 0.0820% (0.80 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - HG LEU 104 15.80 +/- 0.57 0.001% * 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 = 5.68, residual support = 215.4: * O T QD2 LEU 104 - HG LEU 104 2.13 +/- 0.00 99.237% * 99.0156% (1.00 10.00 5.68 215.37) = 99.999% kept T QG1 VAL 41 - HG LEU 104 5.72 +/- 0.65 0.304% * 0.1960% (0.20 10.00 0.02 0.02) = 0.001% QD1 LEU 98 - HG LEU 104 5.38 +/- 0.54 0.434% * 0.0306% (0.31 1.00 0.02 7.77) = 0.000% QG1 VAL 43 - HG LEU 104 8.74 +/- 0.69 0.023% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% T QG2 VAL 18 - HG LEU 104 15.15 +/- 0.91 0.001% * 0.5606% (0.57 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - HG LEU 104 16.35 +/- 0.79 0.001% * 0.0956% (0.97 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 104 18.01 +/- 0.68 0.000% * 0.0680% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.08 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 = 215.4: * T HA LEU 104 - QD1 LEU 104 3.53 +/- 0.11 99.500% * 99.2875% (0.96 10.00 5.31 215.37) = 100.000% kept T HA LEU 104 - QD1 LEU 63 10.54 +/- 0.23 0.144% * 0.1829% (0.18 10.00 0.02 0.02) = 0.000% T HA LEU 104 - QD1 LEU 73 13.69 +/- 0.41 0.030% * 0.1829% (0.18 10.00 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 73 11.84 +/- 1.50 0.110% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QD1 LEU 73 12.73 +/- 0.74 0.049% * 0.0126% (0.12 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 73 15.25 +/- 2.45 0.051% * 0.0119% (0.11 1.00 0.02 0.02) = 0.000% HA TRP 87 - QD1 LEU 104 16.18 +/- 0.65 0.012% * 0.0446% (0.43 1.00 0.02 0.02) = 0.000% HA TRP 87 - QD1 LEU 73 12.59 +/- 0.91 0.054% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QD1 LEU 104 18.48 +/- 0.71 0.005% * 0.0684% (0.66 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 104 19.92 +/- 1.53 0.004% * 0.0760% (0.74 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 63 15.70 +/- 0.81 0.014% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% HA TRP 87 - QD1 LEU 63 15.50 +/- 0.35 0.014% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 104 23.05 +/- 2.26 0.002% * 0.0644% (0.62 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QD1 LEU 63 17.92 +/- 0.35 0.006% * 0.0126% (0.12 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 63 19.77 +/- 1.53 0.004% * 0.0119% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.90 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 = 0.655, support = 4.92, residual support = 190.7: * O T HB2 LEU 104 - QD1 LEU 104 2.66 +/- 0.17 14.714% * 87.8487% (0.84 10.00 5.42 215.37) = 76.284% kept T QD1 ILE 119 - QD1 LEU 63 2.43 +/- 0.37 29.399% * 7.4654% (0.10 10.00 1.41 2.17) = 12.952% kept O T HG LEU 63 - QD1 LEU 63 2.10 +/- 0.02 55.830% * 3.2667% (0.03 10.00 5.64 243.17) = 10.763% kept T QD1 ILE 119 - QD1 LEU 104 9.75 +/- 0.64 0.005% * 0.5734% (0.55 10.00 0.02 0.02) = 0.000% T HB2 LEU 104 - QD1 LEU 63 8.32 +/- 0.26 0.015% * 0.1618% (0.15 10.00 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 104 10.45 +/- 0.64 0.004% * 0.1774% (0.17 10.00 0.02 0.02) = 0.000% QG2 VAL 108 - QD1 LEU 104 10.83 +/- 0.25 0.003% * 0.0977% (0.93 1.00 0.02 0.02) = 0.000% T HB2 LEU 104 - QD1 LEU 73 11.83 +/- 0.38 0.002% * 0.1618% (0.15 10.00 0.02 0.02) = 0.000% QG2 VAL 108 - QD1 LEU 63 8.43 +/- 0.40 0.014% * 0.0180% (0.17 1.00 0.02 0.02) = 0.000% T QD1 ILE 119 - QD1 LEU 73 11.27 +/- 0.63 0.002% * 0.1056% (0.10 10.00 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 73 11.64 +/- 0.69 0.002% * 0.0327% (0.03 10.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 63 9.61 +/- 0.77 0.007% * 0.0098% (0.09 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QD1 LEU 73 11.39 +/- 0.82 0.002% * 0.0180% (0.17 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 104 17.81 +/- 0.64 0.000% * 0.0533% (0.51 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 73 18.55 +/- 0.87 0.000% * 0.0098% (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 = 0.717, support = 5.03, residual support = 216.2: * O T HB3 LEU 104 - QD1 LEU 104 2.11 +/- 0.21 64.199% * 89.6045% (0.74 10.00 5.00 215.37) = 96.860% kept O T HB3 LEU 63 - QD1 LEU 63 2.56 +/- 0.07 20.970% * 8.8779% (0.07 10.00 5.92 243.17) = 3.135% kept QD1 LEU 71 - QD1 LEU 73 3.08 +/- 1.01 13.686% * 0.0214% (0.18 1.00 0.02 0.02) = 0.005% QG1 VAL 70 - QD1 LEU 104 5.79 +/- 0.57 0.167% * 0.1132% (0.93 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 63 5.37 +/- 0.65 0.279% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 63 5.66 +/- 0.59 0.250% * 0.0208% (0.17 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 73 5.69 +/- 0.69 0.208% * 0.0194% (0.16 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 104 7.94 +/- 0.66 0.029% * 0.1162% (0.96 1.00 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 104 10.00 +/- 0.66 0.006% * 0.4820% (0.40 10.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 63 6.29 +/- 0.86 0.131% * 0.0194% (0.16 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 104 9.47 +/- 0.84 0.016% * 0.1162% (0.96 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QD1 LEU 63 9.08 +/- 0.37 0.010% * 0.1650% (0.14 10.00 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 73 9.95 +/- 0.84 0.007% * 0.0888% (0.07 10.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 63 8.20 +/- 0.79 0.023% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 73 8.73 +/- 0.19 0.013% * 0.0208% (0.17 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QD1 LEU 73 13.25 +/- 0.37 0.001% * 0.1650% (0.14 10.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 104 12.48 +/- 1.09 0.002% * 0.1052% (0.87 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 73 12.73 +/- 0.86 0.002% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.92 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 = 5.26, residual support = 215.4: * O T HG LEU 104 - QD1 LEU 104 2.11 +/- 0.02 96.678% * 98.9901% (0.97 10.00 5.26 215.37) = 100.000% kept HB3 LYS+ 121 - QD1 LEU 104 6.24 +/- 0.85 0.200% * 0.0990% (0.97 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD1 LEU 104 6.44 +/- 1.52 0.348% * 0.0306% (0.30 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 73 4.00 +/- 0.24 2.219% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD1 LEU 73 6.06 +/- 0.90 0.274% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% T HG LEU 104 - QD1 LEU 63 9.75 +/- 0.47 0.010% * 0.1823% (0.18 10.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QD1 LEU 63 7.09 +/- 0.56 0.077% * 0.0182% (0.18 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QD1 LEU 63 7.45 +/- 0.64 0.061% * 0.0125% (0.12 1.00 0.02 5.50) = 0.000% T HG LEU 104 - QD1 LEU 73 11.82 +/- 0.59 0.003% * 0.1823% (0.18 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD1 LEU 63 8.40 +/- 0.71 0.028% * 0.0176% (0.17 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD1 LEU 73 8.74 +/- 0.69 0.022% * 0.0176% (0.17 1.00 0.02 41.69) = 0.000% HB3 LYS+ 111 - QD1 LEU 63 9.66 +/- 0.40 0.011% * 0.0179% (0.17 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QD1 LEU 104 12.72 +/- 0.72 0.002% * 0.0680% (0.66 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 63 8.20 +/- 0.33 0.029% * 0.0045% (0.04 1.00 0.02 1.58) = 0.000% HD2 LYS+ 121 - QD1 LEU 63 8.86 +/- 0.89 0.022% * 0.0056% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD1 LEU 104 14.93 +/- 0.52 0.001% * 0.0970% (0.95 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD1 LEU 104 13.55 +/- 1.48 0.002% * 0.0372% (0.36 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD1 LEU 104 16.72 +/- 0.82 0.000% * 0.0955% (0.93 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 104 15.04 +/- 0.57 0.001% * 0.0196% (0.19 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QD1 LEU 73 14.15 +/- 0.52 0.001% * 0.0125% (0.12 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QD1 LEU 73 15.19 +/- 0.77 0.001% * 0.0182% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 104 16.15 +/- 0.82 0.000% * 0.0247% (0.24 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD1 LEU 63 13.52 +/- 1.35 0.002% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 63 11.98 +/- 0.52 0.003% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 73 12.67 +/- 0.94 0.002% * 0.0045% (0.04 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD1 LEU 73 17.18 +/- 0.81 0.000% * 0.0179% (0.17 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD1 LEU 73 16.44 +/- 1.20 0.000% * 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 = 5.43, residual support = 215.4: * O T QD2 LEU 104 - QD1 LEU 104 2.10 +/- 0.02 85.815% * 98.3006% (0.97 10.00 5.43 215.37) = 99.998% kept QG1 VAL 43 - QD1 LEU 73 3.46 +/- 0.85 11.660% * 0.0062% (0.06 1.00 0.02 8.24) = 0.001% T QG1 VAL 41 - QD1 LEU 104 5.78 +/- 0.55 0.284% * 0.1945% (0.19 10.00 0.02 0.02) = 0.001% QD1 ILE 19 - QD1 LEU 73 4.67 +/- 0.73 1.407% * 0.0175% (0.17 1.00 0.02 4.47) = 0.000% T QG2 VAL 18 - QD1 LEU 63 6.12 +/- 0.47 0.156% * 0.1025% (0.10 10.00 0.02 0.02) = 0.000% T QG1 VAL 41 - QD1 LEU 73 5.86 +/- 0.52 0.205% * 0.0358% (0.04 10.00 0.02 0.02) = 0.000% T QG2 VAL 18 - QD1 LEU 73 7.17 +/- 0.34 0.057% * 0.1025% (0.10 10.00 0.02 0.02) = 0.000% QD1 LEU 98 - QD1 LEU 104 6.00 +/- 0.34 0.167% * 0.0303% (0.30 1.00 0.02 7.77) = 0.000% T QD2 LEU 104 - QD1 LEU 63 9.40 +/- 0.25 0.011% * 0.1810% (0.18 10.00 0.02 0.02) = 0.000% T QG2 VAL 18 - QD1 LEU 104 12.89 +/- 0.80 0.002% * 0.5565% (0.55 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 104 8.50 +/- 0.62 0.022% * 0.0335% (0.33 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - QD1 LEU 73 11.10 +/- 0.44 0.004% * 0.1810% (0.18 10.00 0.02 0.02) = 0.000% T QG1 VAL 41 - QD1 LEU 63 8.85 +/- 0.43 0.015% * 0.0358% (0.04 10.00 0.02 0.02) = 0.000% QD1 LEU 98 - QD1 LEU 73 7.16 +/- 0.78 0.064% * 0.0056% (0.05 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 63 7.17 +/- 0.42 0.056% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QD1 LEU 73 8.61 +/- 0.46 0.019% * 0.0124% (0.12 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - QD1 LEU 63 7.73 +/- 0.54 0.036% * 0.0056% (0.05 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QD1 LEU 63 9.34 +/- 0.60 0.012% * 0.0124% (0.12 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 LEU 104 14.21 +/- 0.70 0.001% * 0.0949% (0.93 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 LEU 63 10.82 +/- 0.60 0.005% * 0.0175% (0.17 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QD1 LEU 104 15.87 +/- 0.59 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 = 5.66, residual support = 215.4: * T HA LEU 104 - QD2 LEU 104 1.98 +/- 0.31 99.944% * 99.4871% (1.00 10.00 5.66 215.37) = 100.000% kept T HA LEU 104 - QG1 VAL 41 8.08 +/- 0.25 0.033% * 0.0534% (0.05 10.00 0.02 0.02) = 0.000% HA GLU- 14 - QG2 VAL 18 9.81 +/- 0.94 0.015% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% T HA LEU 104 - QG2 VAL 18 16.72 +/- 0.68 0.000% * 0.1529% (0.15 10.00 0.02 0.02) = 0.000% HA TRP 87 - QD2 LEU 104 14.71 +/- 0.59 0.001% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QD2 LEU 104 17.02 +/- 0.54 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HA ALA 12 - QG2 VAL 18 14.16 +/- 1.59 0.001% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QD2 LEU 104 21.44 +/- 1.52 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD2 LEU 104 24.48 +/- 2.24 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG1 VAL 41 14.22 +/- 0.42 0.001% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HA TRP 87 - QG1 VAL 41 13.24 +/- 0.52 0.002% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QG1 VAL 41 15.80 +/- 1.56 0.001% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG2 VAL 18 18.97 +/- 0.59 0.000% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HA TRP 87 - QG2 VAL 18 17.82 +/- 0.71 0.000% * 0.0069% (0.07 1.00 0.02 0.02) = 0.000% HA ALA 12 - QG1 VAL 41 18.76 +/- 2.21 0.000% * 0.0035% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.01 A, kept. Peak 1297 (1.04, 0.73, 22.45 ppm): 15 chemical-shift based assignments, quality = 0.867, support = 5.92, residual support = 215.4: * O T HB2 LEU 104 - QD2 LEU 104 3.07 +/- 0.18 97.631% * 99.4846% (0.87 10.00 5.92 215.37) = 99.999% kept T HB2 LEU 104 - QG1 VAL 41 6.70 +/- 0.25 0.987% * 0.0534% (0.05 10.00 0.02 0.02) = 0.001% QG2 VAL 108 - QD2 LEU 104 10.28 +/- 0.25 0.072% * 0.1107% (0.97 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QG2 VAL 18 7.55 +/- 0.58 0.524% * 0.0100% (0.09 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QD2 LEU 104 11.10 +/- 0.85 0.047% * 0.0649% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 63 - QG2 VAL 18 7.59 +/- 0.70 0.544% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% T HB2 LEU 104 - QG2 VAL 18 14.34 +/- 0.74 0.011% * 0.1529% (0.13 10.00 0.02 0.02) = 0.000% HG LEU 63 - QD2 LEU 104 12.26 +/- 0.49 0.026% * 0.0201% (0.18 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QG2 VAL 18 12.52 +/- 0.59 0.023% * 0.0170% (0.15 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QG1 VAL 41 11.24 +/- 0.44 0.042% * 0.0059% (0.05 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QG1 VAL 41 11.43 +/- 0.83 0.041% * 0.0035% (0.03 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG2 VAL 18 13.59 +/- 0.94 0.014% * 0.0093% (0.08 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD2 LEU 104 18.82 +/- 0.58 0.002% * 0.0603% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 63 - QG1 VAL 41 11.78 +/- 0.71 0.035% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG1 VAL 41 19.84 +/- 0.70 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 = 0.44, support = 4.65, residual support = 144.6: O T QG1 VAL 18 - QG2 VAL 18 2.03 +/- 0.07 84.608% * 15.0261% (0.14 10.00 4.00 78.49) = 51.734% kept * O T HB3 LEU 104 - QD2 LEU 104 2.77 +/- 0.19 14.234% * 83.3286% (0.76 10.00 5.35 215.37) = 48.266% kept QD1 LEU 71 - QG1 VAL 41 4.82 +/- 0.70 0.767% * 0.0058% (0.05 1.00 0.02 3.93) = 0.000% QG1 VAL 70 - QD2 LEU 104 7.64 +/- 0.45 0.032% * 0.1052% (0.97 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QG1 VAL 41 7.91 +/- 0.29 0.025% * 0.0448% (0.04 10.00 0.02 0.02) = 0.000% T QG1 VAL 18 - QD2 LEU 104 13.47 +/- 1.04 0.001% * 0.9779% (0.90 10.00 0.02 0.02) = 0.000% QD1 LEU 71 - QG2 VAL 18 7.15 +/- 0.89 0.060% * 0.0166% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QG2 VAL 18 6.39 +/- 0.76 0.122% * 0.0069% (0.06 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD2 LEU 104 9.84 +/- 0.73 0.007% * 0.1081% (0.99 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 104 10.14 +/- 0.77 0.006% * 0.1081% (0.99 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QG1 VAL 41 6.43 +/- 0.31 0.089% * 0.0057% (0.05 1.00 0.02 2.72) = 0.000% T QG1 VAL 18 - QG1 VAL 41 9.80 +/- 1.02 0.008% * 0.0525% (0.05 10.00 0.02 0.02) = 0.000% QG1 VAL 70 - QG2 VAL 18 8.40 +/- 0.72 0.021% * 0.0162% (0.15 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG2 VAL 18 9.86 +/- 0.98 0.008% * 0.0166% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 104 11.81 +/- 0.53 0.002% * 0.0448% (0.41 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QG2 VAL 18 15.42 +/- 0.79 0.000% * 0.1280% (0.12 10.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG1 VAL 41 11.09 +/- 0.85 0.003% * 0.0058% (0.05 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QG1 VAL 41 10.31 +/- 0.49 0.005% * 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 = 5.68, residual support = 215.4: * O T HG LEU 104 - QD2 LEU 104 2.13 +/- 0.00 94.405% * 99.1829% (1.00 10.00 5.68 215.37) = 99.998% kept HG2 LYS+ 65 - QG2 VAL 18 4.72 +/- 1.53 3.944% * 0.0448% (0.04 1.00 0.24 0.02) = 0.002% HD3 LYS+ 74 - QG2 VAL 18 5.20 +/- 0.93 1.056% * 0.0147% (0.15 1.00 0.02 0.99) = 0.000% T HG LEU 104 - QG1 VAL 41 5.72 +/- 0.65 0.290% * 0.0533% (0.05 10.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QD2 LEU 104 7.74 +/- 0.70 0.048% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD2 LEU 104 7.59 +/- 1.45 0.089% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QG2 VAL 18 8.73 +/- 1.02 0.028% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QG1 VAL 41 7.44 +/- 1.21 0.081% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% T HG LEU 104 - QG2 VAL 18 15.15 +/- 0.91 0.001% * 0.1524% (0.15 10.00 0.02 0.02) = 0.000% QG2 THR 26 - QG2 VAL 18 8.49 +/- 0.51 0.026% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD2 LEU 104 15.14 +/- 0.41 0.001% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QD2 LEU 104 14.75 +/- 0.63 0.001% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD2 LEU 104 14.27 +/- 1.35 0.001% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD2 LEU 104 17.49 +/- 0.74 0.000% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QG2 VAL 18 11.47 +/- 0.74 0.004% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QG1 VAL 41 11.68 +/- 0.80 0.004% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QG2 VAL 18 14.47 +/- 0.86 0.001% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD2 LEU 104 15.26 +/- 0.45 0.001% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QG1 VAL 41 9.81 +/- 0.44 0.010% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QG2 VAL 18 15.31 +/- 0.44 0.001% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QG1 VAL 41 13.92 +/- 0.74 0.001% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 104 18.07 +/- 0.79 0.000% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QG1 VAL 41 12.46 +/- 1.47 0.003% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QG1 VAL 41 14.27 +/- 0.35 0.001% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QG2 VAL 18 16.18 +/- 1.15 0.001% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QG1 VAL 41 17.18 +/- 0.48 0.000% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QG1 VAL 41 15.38 +/- 0.81 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 = 5.43, residual support = 215.4: * O T QD1 LEU 104 - QD2 LEU 104 2.10 +/- 0.02 99.086% * 98.4528% (0.97 10.00 5.43 215.37) = 100.000% kept T QD1 LEU 104 - QG1 VAL 41 5.78 +/- 0.55 0.315% * 0.0529% (0.05 10.00 0.02 0.02) = 0.000% T QD1 LEU 63 - QG2 VAL 18 6.12 +/- 0.47 0.181% * 0.0644% (0.06 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - QG1 VAL 41 5.86 +/- 0.52 0.254% * 0.0225% (0.02 10.00 0.02 0.02) = 0.000% T QD1 LEU 63 - QD2 LEU 104 9.40 +/- 0.25 0.012% * 0.4194% (0.41 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - QG2 VAL 18 7.17 +/- 0.34 0.065% * 0.0644% (0.06 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - QD2 LEU 104 11.10 +/- 0.44 0.005% * 0.4194% (0.41 10.00 0.02 0.02) = 0.000% T QD1 LEU 63 - QG1 VAL 41 8.85 +/- 0.43 0.018% * 0.0225% (0.02 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - QG2 VAL 18 12.89 +/- 0.80 0.002% * 0.1513% (0.15 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - QG2 VAL 18 8.74 +/- 0.57 0.020% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - QD2 LEU 104 12.00 +/- 0.33 0.003% * 0.0780% (0.76 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QD2 LEU 104 13.60 +/- 0.53 0.001% * 0.0885% (0.87 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QG2 VAL 18 10.65 +/- 0.93 0.007% * 0.0126% (0.12 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QG1 VAL 41 9.57 +/- 0.47 0.012% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QD2 LEU 104 15.36 +/- 0.60 0.001% * 0.0817% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QG2 VAL 18 11.60 +/- 0.56 0.004% * 0.0136% (0.13 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - QD2 LEU 104 13.89 +/- 0.31 0.001% * 0.0254% (0.25 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QG1 VAL 41 10.87 +/- 0.56 0.005% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - QG2 VAL 18 11.54 +/- 0.58 0.004% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - QG1 VAL 41 12.73 +/- 0.31 0.002% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - QG1 VAL 41 12.24 +/- 0.31 0.003% * 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 = 39.6: * O T HB2 ASP- 105 - HA ASP- 105 2.64 +/- 0.05 99.902% * 99.5527% (0.95 10.00 3.00 39.64) = 100.000% kept HB2 MET 96 - HA ASP- 105 9.05 +/- 0.24 0.063% * 0.0638% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASP- 105 10.79 +/- 0.55 0.023% * 0.0184% (0.18 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA ASP- 105 14.92 +/- 0.80 0.003% * 0.1032% (0.98 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA ASP- 105 13.55 +/- 0.73 0.006% * 0.0234% (0.22 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA ASP- 105 17.84 +/- 0.91 0.001% * 0.0638% (0.61 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA ASP- 105 22.58 +/- 0.59 0.000% * 0.1050% (1.00 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASP- 105 23.47 +/- 0.62 0.000% * 0.0512% (0.49 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA ASP- 105 20.69 +/- 0.67 0.000% * 0.0184% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.58 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 = 39.6: * O T HA ASP- 105 - HB2 ASP- 105 2.64 +/- 0.05 99.999% * 99.7814% (0.95 10.00 3.00 39.64) = 100.000% kept HA LEU 80 - HB2 ASP- 105 22.73 +/- 0.97 0.000% * 0.0763% (0.72 1.00 0.02 0.02) = 0.000% HB THR 23 - HB2 ASP- 105 25.15 +/- 0.54 0.000% * 0.0895% (0.85 1.00 0.02 0.02) = 0.000% HA THR 23 - HB2 ASP- 105 23.86 +/- 0.65 0.000% * 0.0374% (0.36 1.00 0.02 0.02) = 0.000% HA ASP- 78 - HB2 ASP- 105 23.79 +/- 0.57 0.000% * 0.0154% (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 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 = 134.0: * O T QB LYS+ 106 - HA LYS+ 106 2.24 +/- 0.14 98.596% * 99.1664% (1.00 10.00 6.31 133.97) = 99.999% kept HB3 ASP- 105 - HA LYS+ 106 4.64 +/- 0.12 1.338% * 0.0860% (0.87 1.00 0.02 19.49) = 0.001% HB ILE 103 - HA LYS+ 106 7.93 +/- 0.47 0.053% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 106 12.24 +/- 0.49 0.004% * 0.0758% (0.76 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 106 12.18 +/- 0.59 0.004% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA LYS+ 106 16.86 +/- 0.60 0.001% * 0.0938% (0.95 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA LYS+ 106 17.99 +/- 2.62 0.001% * 0.0758% (0.76 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA LYS+ 106 17.30 +/- 0.56 0.001% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA LYS+ 106 18.41 +/- 0.61 0.000% * 0.0989% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA LYS+ 106 16.08 +/- 0.67 0.001% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LYS+ 106 18.07 +/- 0.37 0.000% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA LYS+ 106 19.26 +/- 0.80 0.000% * 0.0828% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA LYS+ 106 16.16 +/- 0.48 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 = 5.05, residual support = 134.0: * O T HG2 LYS+ 106 - HA LYS+ 106 3.53 +/- 0.72 99.479% * 98.2431% (1.00 10.00 5.05 133.97) = 100.000% kept T QG LYS+ 81 - HA LYS+ 106 18.11 +/- 0.71 0.008% * 0.9737% (0.99 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 106 9.36 +/- 0.48 0.461% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - HA LYS+ 106 18.58 +/- 1.36 0.009% * 0.7508% (0.76 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LYS+ 106 13.84 +/- 0.99 0.043% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.13 A, kept. Peak 1310 (1.70, 5.63, 56.31 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.8, residual support = 134.0: * T QD LYS+ 106 - HA LYS+ 106 3.93 +/- 0.28 98.170% * 98.5750% (1.00 10.00 4.80 133.97) = 99.997% kept T QD LYS+ 99 - HA LYS+ 106 11.32 +/- 0.37 0.184% * 0.9836% (1.00 10.00 0.02 0.02) = 0.002% QG1 ILE 56 - HA LYS+ 106 8.89 +/- 0.64 0.814% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA LYS+ 106 10.82 +/- 0.49 0.247% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 106 12.55 +/- 0.69 0.110% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 106 13.00 +/- 0.83 0.083% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LYS+ 106 12.72 +/- 0.63 0.098% * 0.0716% (0.73 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA LYS+ 106 11.83 +/- 0.85 0.173% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 106 13.19 +/- 0.25 0.074% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 106 14.30 +/- 0.66 0.047% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 4.22 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 = 0.935, support = 4.51, residual support = 104.8: * T QE LYS+ 106 - HA LYS+ 106 4.36 +/- 0.36 29.493% * 88.3227% (1.00 10.00 4.80 133.97) = 76.268% kept HB2 PHE 97 - HA LYS+ 106 3.70 +/- 0.36 70.354% * 11.5211% (0.73 1.00 3.59 11.25) = 23.732% kept HB3 PHE 60 - HA LYS+ 106 10.89 +/- 1.00 0.135% * 0.0835% (0.95 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HA LYS+ 106 15.60 +/- 0.53 0.013% * 0.0607% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HA LYS+ 106 17.86 +/- 1.16 0.006% * 0.0120% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 5.47 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 = 134.0: * O T HA LYS+ 106 - QB LYS+ 106 2.24 +/- 0.14 100.000% *100.0000% (1.00 10.00 6.31 133.97) = 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 = 5.33, residual support = 134.0: * O T HG2 LYS+ 106 - QB LYS+ 106 2.30 +/- 0.10 99.953% * 98.2431% (1.00 10.00 5.33 133.97) = 100.000% kept T QG LYS+ 81 - QB LYS+ 106 15.72 +/- 0.67 0.001% * 0.9737% (0.99 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 106 8.56 +/- 0.46 0.042% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QB LYS+ 106 17.62 +/- 1.35 0.001% * 0.7508% (0.76 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 106 13.44 +/- 0.92 0.003% * 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 = 134.0: * O T QD LYS+ 106 - QB LYS+ 106 2.39 +/- 0.19 99.866% * 97.1433% (1.00 10.00 5.06 133.97) = 100.000% kept T QG1 ILE 56 - QB LYS+ 106 8.86 +/- 0.65 0.049% * 0.4728% (0.49 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - QB LYS+ 106 11.07 +/- 0.32 0.011% * 0.9693% (1.00 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QB LYS+ 106 11.45 +/- 0.57 0.010% * 0.7054% (0.73 10.00 0.02 0.02) = 0.000% HB3 MET 92 - QB LYS+ 106 10.74 +/- 0.71 0.014% * 0.0811% (0.84 1.00 0.02 0.02) = 0.000% T HB2 LEU 123 - QB LYS+ 106 14.69 +/- 0.59 0.002% * 0.4355% (0.45 10.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QB LYS+ 106 10.53 +/- 0.42 0.015% * 0.0365% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QB LYS+ 106 12.52 +/- 0.83 0.006% * 0.0919% (0.95 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QB LYS+ 106 10.20 +/- 0.89 0.020% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QB LYS+ 106 12.09 +/- 0.30 0.007% * 0.0399% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.66 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 = 0.997, support = 5.02, residual support = 132.5: * T QE LYS+ 106 - QB LYS+ 106 2.34 +/- 0.50 97.657% * 65.9607% (1.00 10.00 5.06 133.97) = 98.795% kept T HB2 PHE 97 - QB LYS+ 106 4.92 +/- 0.29 2.316% * 33.9227% (0.73 10.00 1.42 11.25) = 1.205% kept HB3 PHE 60 - QB LYS+ 106 11.33 +/- 1.02 0.020% * 0.0624% (0.95 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QB LYS+ 106 14.16 +/- 0.66 0.005% * 0.0453% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QB LYS+ 106 16.33 +/- 1.15 0.002% * 0.0089% (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 = 5.05, residual support = 134.0: * O T HA LYS+ 106 - HG2 LYS+ 106 3.53 +/- 0.72 99.983% * 99.1803% (1.00 10.00 5.05 133.97) = 100.000% kept T HA LYS+ 106 - HG2 LYS+ 33 18.58 +/- 1.36 0.009% * 0.6015% (0.61 10.00 0.02 0.02) = 0.000% T HA LYS+ 106 - QG LYS+ 81 18.11 +/- 0.71 0.008% * 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 = 0.719, support = 5.41, residual support = 135.6: * O T QB LYS+ 106 - HG2 LYS+ 106 2.30 +/- 0.10 25.930% * 54.3218% (1.00 10.00 5.33 133.97) = 49.239% kept O T QB LYS+ 33 - HG2 LYS+ 33 2.25 +/- 0.07 29.751% * 31.1646% (0.57 10.00 5.67 155.75) = 32.411% kept O T QB LYS+ 81 - QG LYS+ 81 2.10 +/- 0.03 44.017% * 11.9258% (0.22 10.00 5.13 104.46) = 18.350% kept HB ILE 103 - HG2 LYS+ 106 6.02 +/- 0.84 0.111% * 0.0435% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 106 6.31 +/- 0.49 0.071% * 0.0471% (0.87 1.00 0.02 19.49) = 0.000% HB3 GLN 30 - HG2 LYS+ 33 6.10 +/- 0.61 0.089% * 0.0135% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG LYS+ 81 7.75 +/- 0.76 0.022% * 0.0117% (0.22 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG2 LYS+ 106 17.94 +/- 1.36 0.000% * 0.5139% (0.95 10.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 106 18.57 +/- 1.13 0.000% * 0.5420% (1.00 10.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HG2 LYS+ 33 17.62 +/- 1.35 0.000% * 0.3294% (0.61 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 33 11.28 +/- 1.24 0.002% * 0.0200% (0.37 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - QG LYS+ 81 15.72 +/- 0.67 0.000% * 0.1195% (0.22 10.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 33 20.59 +/- 0.73 0.000% * 0.3287% (0.61 10.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 106 14.77 +/- 0.74 0.000% * 0.0415% (0.76 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 106 13.07 +/- 0.87 0.001% * 0.0151% (0.28 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - QG LYS+ 81 18.18 +/- 0.64 0.000% * 0.1131% (0.21 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 33 14.75 +/- 1.20 0.000% * 0.0252% (0.46 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 106 17.31 +/- 1.05 0.000% * 0.0532% (0.98 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QG LYS+ 81 12.12 +/- 1.81 0.002% * 0.0033% (0.06 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 106 17.33 +/- 1.45 0.000% * 0.0223% (0.41 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 106 18.51 +/- 1.02 0.000% * 0.0329% (0.61 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 106 20.51 +/- 2.66 0.000% * 0.0415% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 33 18.45 +/- 1.61 0.000% * 0.0286% (0.53 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 33 18.35 +/- 1.36 0.000% * 0.0264% (0.49 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG LYS+ 81 16.80 +/- 1.36 0.000% * 0.0100% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 56 - QG LYS+ 81 16.49 +/- 1.22 0.000% * 0.0091% (0.17 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 106 21.72 +/- 0.98 0.000% * 0.0454% (0.84 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG LYS+ 81 15.01 +/- 0.54 0.000% * 0.0049% (0.09 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 106 19.29 +/- 0.87 0.000% * 0.0084% (0.15 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 33 23.60 +/- 1.13 0.000% * 0.0252% (0.46 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG LYS+ 81 20.62 +/- 0.79 0.000% * 0.0096% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG LYS+ 81 21.83 +/- 0.68 0.000% * 0.0104% (0.19 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 33 26.73 +/- 0.75 0.000% * 0.0323% (0.59 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 33 27.14 +/- 1.71 0.000% * 0.0275% (0.51 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 33 25.10 +/- 1.48 0.000% * 0.0092% (0.17 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 33 22.84 +/- 1.09 0.000% * 0.0051% (0.09 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG LYS+ 81 27.00 +/- 1.12 0.000% * 0.0091% (0.17 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG LYS+ 81 26.75 +/- 0.41 0.000% * 0.0072% (0.13 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG LYS+ 81 21.49 +/- 0.78 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 = 4.13, residual support = 134.0: * O T QD LYS+ 106 - HG2 LYS+ 106 2.39 +/- 0.10 99.888% * 96.6493% (1.00 10.00 4.13 133.97) = 100.000% kept T QD LYS+ 99 - HG2 LYS+ 106 11.87 +/- 0.61 0.007% * 0.9643% (1.00 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 33 13.53 +/- 1.54 0.004% * 0.5849% (0.61 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 33 9.58 +/- 0.82 0.029% * 0.0554% (0.57 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - HG2 LYS+ 106 11.27 +/- 0.70 0.010% * 0.0470% (0.49 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HG2 LYS+ 106 10.40 +/- 0.92 0.018% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG2 LYS+ 106 11.22 +/- 0.69 0.010% * 0.0363% (0.38 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - HG2 LYS+ 33 18.35 +/- 1.07 0.001% * 0.5862% (0.61 10.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 106 13.61 +/- 0.94 0.003% * 0.0807% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 106 14.83 +/- 1.84 0.002% * 0.0914% (0.95 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HG2 LYS+ 106 13.99 +/- 1.08 0.003% * 0.0702% (0.73 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QG LYS+ 81 16.83 +/- 1.38 0.001% * 0.2127% (0.22 10.00 0.02 0.02) = 0.000% HB3 MET 92 - QG LYS+ 81 12.69 +/- 1.27 0.006% * 0.0178% (0.18 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QG LYS+ 81 13.17 +/- 0.35 0.004% * 0.0201% (0.21 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG2 LYS+ 33 14.31 +/- 1.73 0.003% * 0.0220% (0.23 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 106 15.18 +/- 0.78 0.002% * 0.0397% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 106 16.56 +/- 0.74 0.001% * 0.0433% (0.45 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QG LYS+ 81 13.51 +/- 0.74 0.003% * 0.0087% (0.09 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - QG LYS+ 81 23.36 +/- 0.56 0.000% * 0.2122% (0.22 10.00 0.02 0.02) = 0.000% QG1 ILE 56 - QG LYS+ 81 14.92 +/- 0.75 0.002% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HG2 LYS+ 33 16.53 +/- 1.50 0.001% * 0.0146% (0.15 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - HG2 LYS+ 33 19.72 +/- 1.11 0.000% * 0.0285% (0.30 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 33 21.61 +/- 1.64 0.000% * 0.0263% (0.27 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 33 25.56 +/- 1.12 0.000% * 0.0490% (0.51 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QG LYS+ 81 22.30 +/- 0.81 0.000% * 0.0154% (0.16 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 33 24.28 +/- 1.01 0.000% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HG2 LYS+ 33 29.67 +/- 1.48 0.000% * 0.0426% (0.44 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QG LYS+ 81 21.96 +/- 1.10 0.000% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QG LYS+ 81 24.06 +/- 0.62 0.000% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QG LYS+ 81 28.43 +/- 0.76 0.000% * 0.0095% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.54 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 = 4.13, residual support = 134.0: * O T QE LYS+ 106 - HG2 LYS+ 106 2.49 +/- 0.30 97.649% * 98.7341% (1.00 10.00 4.13 133.97) = 99.998% kept HB2 PHE 97 - HG2 LYS+ 106 5.67 +/- 0.87 2.162% * 0.0717% (0.73 1.00 0.02 11.25) = 0.002% HB2 ASN 35 - HG2 LYS+ 33 8.08 +/- 0.97 0.131% * 0.0081% (0.08 1.00 0.02 0.70) = 0.000% HB3 TRP 27 - HG2 LYS+ 33 11.34 +/- 0.54 0.014% * 0.0411% (0.42 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HG2 LYS+ 106 13.89 +/- 1.45 0.006% * 0.0934% (0.95 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QG LYS+ 81 10.31 +/- 0.46 0.027% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% T QE LYS+ 106 - HG2 LYS+ 33 19.11 +/- 1.23 0.001% * 0.5988% (0.61 10.00 0.02 0.02) = 0.000% T QE LYS+ 106 - QG LYS+ 81 16.30 +/- 1.55 0.002% * 0.2172% (0.22 10.00 0.02 0.02) = 0.000% HB3 PHE 60 - HG2 LYS+ 33 15.76 +/- 1.26 0.002% * 0.0566% (0.57 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HG2 LYS+ 106 16.55 +/- 1.38 0.002% * 0.0678% (0.69 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HG2 LYS+ 33 16.40 +/- 1.49 0.002% * 0.0435% (0.44 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - QG LYS+ 81 16.15 +/- 0.69 0.002% * 0.0206% (0.21 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG2 LYS+ 106 17.99 +/- 1.77 0.001% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - QG LYS+ 81 19.96 +/- 0.73 0.000% * 0.0158% (0.16 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QG LYS+ 81 21.61 +/- 0.95 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.81 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 = 134.0: * T HA LYS+ 106 - QD LYS+ 106 3.93 +/- 0.28 99.812% * 99.1942% (0.99 10.00 4.80 133.97) = 99.998% kept T HA LYS+ 106 - QD LYS+ 99 11.32 +/- 0.37 0.188% * 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 = 134.0: * O T QB LYS+ 106 - QD LYS+ 106 2.39 +/- 0.19 97.657% * 96.5416% (0.99 10.00 5.06 133.97) = 99.998% kept HB ILE 103 - QD LYS+ 106 5.49 +/- 1.08 1.426% * 0.0773% (0.79 1.00 0.02 0.02) = 0.001% HB3 ASP- 105 - QD LYS+ 106 6.22 +/- 0.65 0.533% * 0.0837% (0.86 1.00 0.02 19.49) = 0.000% HB3 LYS+ 38 - QD LYS+ 99 6.72 +/- 0.34 0.231% * 0.0476% (0.49 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - QD LYS+ 99 11.07 +/- 0.32 0.011% * 0.7842% (0.81 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 99 8.16 +/- 0.43 0.073% * 0.0680% (0.70 1.00 0.02 0.02) = 0.000% T HB ILE 56 - QD LYS+ 106 13.55 +/- 1.04 0.004% * 0.7378% (0.76 10.00 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 99 9.51 +/- 0.40 0.027% * 0.0628% (0.64 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 99 11.91 +/- 2.23 0.015% * 0.0599% (0.62 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 99 12.18 +/- 0.50 0.006% * 0.0742% (0.76 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 106 11.86 +/- 0.83 0.007% * 0.0268% (0.28 1.00 0.02 0.02) = 0.000% T HB ILE 56 - QD LYS+ 99 20.26 +/- 0.55 0.000% * 0.5993% (0.62 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 106 15.46 +/- 1.25 0.002% * 0.0946% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 106 16.56 +/- 1.32 0.001% * 0.0913% (0.94 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 106 16.76 +/- 1.30 0.001% * 0.0963% (0.99 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 99 15.17 +/- 0.53 0.002% * 0.0322% (0.33 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 106 18.90 +/- 2.45 0.001% * 0.0738% (0.76 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD LYS+ 106 16.96 +/- 0.95 0.001% * 0.0586% (0.60 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 106 16.05 +/- 1.44 0.001% * 0.0397% (0.41 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 106 19.72 +/- 1.01 0.000% * 0.0806% (0.83 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 106 17.71 +/- 0.97 0.001% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 99 23.46 +/- 0.53 0.000% * 0.0782% (0.80 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 99 25.65 +/- 0.57 0.000% * 0.0769% (0.79 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 99 25.99 +/- 0.92 0.000% * 0.0655% (0.67 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 99 21.89 +/- 0.63 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 99 20.05 +/- 0.80 0.000% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.00 A, kept. Peak 1333 (1.56, 1.70, 30.09 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 4.13, residual support = 134.0: * O T HG2 LYS+ 106 - QD LYS+ 106 2.39 +/- 0.10 99.950% * 96.1045% (0.99 10.00 4.13 133.97) = 100.000% kept T HG2 LYS+ 106 - QD LYS+ 99 11.87 +/- 0.61 0.007% * 0.7807% (0.81 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QD LYS+ 99 13.53 +/- 1.54 0.004% * 0.5966% (0.62 10.00 0.02 0.02) = 0.000% T QG LYS+ 81 - QD LYS+ 106 16.83 +/- 1.38 0.001% * 0.9525% (0.98 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 106 9.73 +/- 1.35 0.034% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QD LYS+ 106 18.35 +/- 1.07 0.001% * 0.7345% (0.76 10.00 0.02 0.02) = 0.000% T QG LYS+ 81 - QD LYS+ 99 23.36 +/- 0.56 0.000% * 0.7738% (0.80 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD LYS+ 106 15.18 +/- 1.40 0.002% * 0.0168% (0.17 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 99 18.43 +/- 0.56 0.000% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD LYS+ 99 19.03 +/- 0.79 0.000% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.03 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 = 134.0: * O T QE LYS+ 106 - QD LYS+ 106 2.09 +/- 0.03 99.718% * 98.7514% (0.99 10.00 3.00 133.97) = 100.000% kept HB2 PHE 97 - QD LYS+ 106 5.87 +/- 0.49 0.235% * 0.0717% (0.72 1.00 0.02 11.25) = 0.000% T QE LYS+ 106 - QD LYS+ 99 12.01 +/- 0.87 0.003% * 0.8022% (0.81 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - QD LYS+ 99 8.12 +/- 0.65 0.035% * 0.0583% (0.58 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - QD LYS+ 106 13.04 +/- 1.08 0.002% * 0.0934% (0.94 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 106 15.24 +/- 1.57 0.001% * 0.0678% (0.68 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - QD LYS+ 99 15.59 +/- 0.86 0.001% * 0.0759% (0.76 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 99 11.50 +/- 0.79 0.004% * 0.0109% (0.11 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 99 17.89 +/- 0.61 0.000% * 0.0551% (0.55 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 106 16.46 +/- 1.56 0.001% * 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 = 134.0: * T HA LYS+ 106 - QE LYS+ 106 4.36 +/- 0.36 100.000% *100.0000% (1.00 10.00 4.80 133.97) = 100.000% kept Distance limit 5.44 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 = 0.998, support = 5.04, residual support = 132.4: * T QB LYS+ 106 - QE LYS+ 106 2.34 +/- 0.50 97.341% * 53.3343% (1.00 10.00 5.06 133.97) = 98.586% kept T HB3 ASP- 105 - QE LYS+ 106 7.10 +/- 0.90 1.609% * 46.2637% (0.87 10.00 3.43 19.49) = 1.413% kept HB ILE 103 - QE LYS+ 106 6.41 +/- 0.79 1.022% * 0.0427% (0.80 1.00 0.02 0.02) = 0.001% HB ILE 56 - QE LYS+ 106 13.17 +/- 0.94 0.005% * 0.0408% (0.76 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QE LYS+ 106 10.93 +/- 1.14 0.012% * 0.0148% (0.28 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QE LYS+ 106 14.50 +/- 1.69 0.002% * 0.0523% (0.98 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QE LYS+ 106 16.22 +/- 1.47 0.001% * 0.0532% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QE LYS+ 106 17.21 +/- 1.36 0.001% * 0.0505% (0.95 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QE LYS+ 106 19.76 +/- 2.46 0.001% * 0.0408% (0.76 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QE LYS+ 106 18.08 +/- 1.10 0.001% * 0.0323% (0.61 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QE LYS+ 106 16.49 +/- 1.46 0.002% * 0.0219% (0.41 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QE LYS+ 106 19.25 +/- 0.83 0.001% * 0.0445% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QE LYS+ 106 17.77 +/- 0.78 0.001% * 0.0082% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.02 A, kept. Peak 1339 (1.56, 2.98, 42.19 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.13, residual support = 134.0: * O T HG2 LYS+ 106 - QE LYS+ 106 2.49 +/- 0.30 99.919% * 98.2431% (1.00 10.00 4.13 133.97) = 100.000% kept T QG LYS+ 81 - QE LYS+ 106 16.30 +/- 1.55 0.002% * 0.9737% (0.99 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 106 9.25 +/- 1.24 0.076% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QE LYS+ 106 19.11 +/- 1.23 0.001% * 0.7508% (0.76 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 106 15.10 +/- 1.57 0.003% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.01 A, kept. Peak 1340 (1.70, 2.98, 42.19 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.0, residual support = 134.0: * O T QD LYS+ 106 - QE LYS+ 106 2.09 +/- 0.03 99.962% * 98.5861% (0.99 10.00 3.00 133.97) = 100.000% kept T QD LYS+ 99 - QE LYS+ 106 12.01 +/- 0.87 0.003% * 0.9925% (1.00 10.00 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 106 10.14 +/- 0.81 0.009% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 106 11.44 +/- 1.13 0.005% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QE LYS+ 106 11.86 +/- 1.49 0.004% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QE LYS+ 106 10.26 +/- 1.11 0.009% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QE LYS+ 106 11.61 +/- 0.92 0.004% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 106 14.15 +/- 1.63 0.001% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 106 13.20 +/- 0.84 0.002% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 106 16.00 +/- 1.10 0.001% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.68 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 2.98 +/- 0.02 99.785% * 99.6302% (0.73 10.00 3.31 55.05) = 100.000% kept QE LYS+ 112 - HA VAL 107 9.74 +/- 0.52 0.089% * 0.0423% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA VAL 107 9.49 +/- 0.13 0.096% * 0.0186% (0.14 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA VAL 107 11.85 +/- 0.60 0.027% * 0.0423% (0.31 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HA VAL 107 20.00 +/- 0.82 0.001% * 0.1049% (0.76 1.00 0.02 0.02) = 0.000% QG GLN 32 - HA VAL 107 21.90 +/- 0.97 0.001% * 0.1345% (0.98 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HA VAL 107 19.26 +/- 0.63 0.001% * 0.0272% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.47 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 2.98 +/- 0.02 98.960% * 99.7511% (0.73 10.00 3.31 55.05) = 100.000% kept HA ALA 110 - HB VAL 107 6.47 +/- 0.37 1.012% * 0.0308% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB VAL 107 14.47 +/- 0.28 0.008% * 0.0963% (0.70 1.00 0.02 0.02) = 0.000% HA PRO 52 - HB VAL 107 13.13 +/- 0.75 0.014% * 0.0197% (0.14 1.00 0.02 0.02) = 0.000% HA TRP 27 - HB VAL 107 16.98 +/- 0.41 0.003% * 0.0799% (0.58 1.00 0.02 0.02) = 0.000% HA GLN 90 - HB VAL 107 16.50 +/- 0.59 0.004% * 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 2.63 +/- 0.37 99.687% * 99.4465% (1.00 10.00 3.30 60.33) = 100.000% kept HB2 PRO 93 - HA VAL 108 7.25 +/- 0.41 0.296% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA VAL 108 12.91 +/- 0.61 0.010% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA VAL 108 14.70 +/- 0.37 0.004% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA VAL 108 19.05 +/- 0.89 0.001% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA VAL 108 20.76 +/- 1.27 0.001% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA VAL 108 22.21 +/- 0.35 0.000% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA VAL 108 22.72 +/- 1.07 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HA VAL 108 33.71 +/- 2.89 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 2.59 +/- 0.05 99.978% * 99.8607% (1.00 10.00 3.97 60.33) = 100.000% kept QD1 LEU 40 - HA VAL 108 12.37 +/- 0.34 0.008% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HA VAL 108 13.67 +/- 0.36 0.005% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HA VAL 108 12.98 +/- 0.69 0.007% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 67 - HA VAL 108 16.46 +/- 1.52 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 2.67 +/- 0.48 99.904% * 99.7938% (1.00 10.00 3.30 60.33) = 100.000% kept QD1 ILE 119 - HA VAL 108 9.79 +/- 0.56 0.061% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HA VAL 108 11.50 +/- 0.53 0.026% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HA VAL 108 13.60 +/- 0.20 0.009% * 0.0963% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.16 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 2.63 +/- 0.37 98.603% * 99.8175% (1.00 10.00 3.30 60.33) = 100.000% kept HA1 GLY 109 - HB VAL 108 5.67 +/- 0.16 1.385% * 0.0308% (0.31 1.00 0.02 7.74) = 0.000% HA ALA 47 - HB VAL 108 14.17 +/- 1.06 0.004% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% HA CYS 50 - HB VAL 108 13.47 +/- 0.91 0.006% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HA TRP 49 - HB VAL 108 17.53 +/- 0.94 0.001% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.41 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 2.13 +/- 0.01 99.995% * 99.8607% (1.00 10.00 3.44 60.33) = 100.000% kept QD1 LEU 40 - HB VAL 108 12.67 +/- 0.45 0.002% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB VAL 108 15.03 +/- 0.54 0.001% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HB VAL 108 14.33 +/- 1.03 0.001% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 67 - HB VAL 108 17.35 +/- 1.63 0.000% * 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 +/- 0.02 99.991% * 99.1471% (1.00 10.00 3.00 60.33) = 100.000% kept T QD1 ILE 119 - HB VAL 108 11.19 +/- 0.67 0.005% * 0.7200% (0.73 10.00 0.02 0.02) = 0.000% HB2 LEU 104 - HB VAL 108 13.12 +/- 0.12 0.002% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB VAL 108 13.55 +/- 0.41 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 = 0.992, support = 3.96, residual support = 59.7: * O T HA VAL 108 - QG1 VAL 108 2.59 +/- 0.05 81.180% * 95.2157% (1.00 10.00 3.97 60.33) = 98.885% kept HA1 GLY 109 - QG1 VAL 108 3.31 +/- 0.09 18.778% * 4.6396% (0.31 1.00 3.16 7.74) = 1.115% kept HA ALA 47 - QG1 VAL 108 11.06 +/- 0.45 0.014% * 0.0933% (0.98 1.00 0.02 0.02) = 0.000% HA CYS 50 - QG1 VAL 108 10.16 +/- 0.64 0.024% * 0.0325% (0.34 1.00 0.02 0.02) = 0.000% HA TRP 49 - QG1 VAL 108 13.49 +/- 0.71 0.004% * 0.0188% (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 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 2.13 +/- 0.01 99.940% * 99.4465% (1.00 10.00 3.44 60.33) = 100.000% kept HB2 PRO 93 - QG1 VAL 108 7.50 +/- 0.42 0.056% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB ILE 119 - QG1 VAL 108 13.16 +/- 0.51 0.002% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - QG1 VAL 108 13.74 +/- 0.42 0.001% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QG1 VAL 108 17.48 +/- 0.87 0.000% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG1 VAL 108 18.88 +/- 1.16 0.000% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QG1 VAL 108 19.64 +/- 0.36 0.000% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG1 VAL 108 21.39 +/- 0.92 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG2 MET 11 - QG1 VAL 108 30.18 +/- 2.44 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 2.08 +/- 0.05 99.987% * 99.7938% (1.00 10.00 3.44 60.33) = 100.000% kept QD1 ILE 119 - QG1 VAL 108 10.31 +/- 0.49 0.007% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - QG1 VAL 108 12.77 +/- 0.10 0.002% * 0.0963% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG1 VAL 108 11.40 +/- 0.41 0.004% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.25 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 2.67 +/- 0.48 97.565% * 99.8175% (1.00 10.00 3.30 60.33) = 99.999% kept HA1 GLY 109 - QG2 VAL 108 5.34 +/- 0.10 2.401% * 0.0308% (0.31 1.00 0.02 7.74) = 0.001% HA ALA 47 - QG2 VAL 108 12.08 +/- 0.97 0.013% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% HA CYS 50 - QG2 VAL 108 11.72 +/- 0.84 0.017% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HA TRP 49 - QG2 VAL 108 15.06 +/- 0.99 0.004% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.06 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 +/- 0.02 99.959% * 98.6316% (1.00 10.00 3.00 60.33) = 100.000% kept T HB ILE 119 - QG2 VAL 108 11.83 +/- 0.50 0.004% * 0.9105% (0.92 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - QG2 VAL 108 8.27 +/- 0.82 0.035% * 0.0790% (0.80 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - QG2 VAL 108 14.70 +/- 0.45 0.001% * 0.0978% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QG2 VAL 108 16.06 +/- 1.12 0.001% * 0.0910% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QG2 VAL 108 17.39 +/- 0.49 0.000% * 0.0856% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG2 VAL 108 17.62 +/- 1.41 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG2 VAL 108 19.72 +/- 1.09 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HG2 MET 11 - QG2 VAL 108 28.94 +/- 2.59 0.000% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.81 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 2.08 +/- 0.05 99.986% * 99.8607% (1.00 10.00 3.44 60.33) = 100.000% kept QD1 LEU 40 - QG2 VAL 108 10.23 +/- 0.47 0.007% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QG2 VAL 108 12.41 +/- 0.56 0.002% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QG2 VAL 108 11.94 +/- 0.94 0.003% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 67 - QG2 VAL 108 14.33 +/- 1.35 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 = 9.29: * O T HA2 GLY 109 - HA1 GLY 109 1.75 +/- 0.00 99.999% * 98.9563% (1.00 10.00 2.00 9.29) = 100.000% kept T HB2 TRP 49 - HA1 GLY 109 14.28 +/- 0.71 0.000% * 0.7924% (0.80 10.00 0.02 0.02) = 0.000% HA ALA 84 - HA1 GLY 109 13.49 +/- 0.74 0.001% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% HA THR 118 - HA1 GLY 109 14.07 +/- 0.29 0.000% * 0.0858% (0.87 1.00 0.02 0.02) = 0.000% HA ILE 119 - HA1 GLY 109 15.55 +/- 0.33 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 = 9.29: * O T HA1 GLY 109 - HA2 GLY 109 1.75 +/- 0.00 99.627% * 97.8789% (1.00 10.00 2.00 9.29) = 100.000% kept HA VAL 108 - HA2 GLY 109 4.45 +/- 0.02 0.371% * 0.0302% (0.31 1.00 0.02 7.74) = 0.000% T HA CYS 50 - HA2 GLY 109 11.32 +/- 1.17 0.002% * 0.9766% (1.00 10.00 0.02 0.02) = 0.000% T HA TRP 49 - HA2 GLY 109 15.48 +/- 1.21 0.000% * 0.9446% (0.97 10.00 0.02 0.02) = 0.000% HA ALA 47 - HA2 GLY 109 14.15 +/- 0.64 0.000% * 0.0402% (0.41 1.00 0.02 0.02) = 0.000% HA CYS 21 - HA2 GLY 109 22.48 +/- 0.32 0.000% * 0.0818% (0.84 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - HA2 GLY 109 20.75 +/- 0.35 0.000% * 0.0476% (0.49 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 2.13 +/- 0.01 99.989% * 97.7122% (1.00 10.00 1.31 9.58) = 100.000% kept T QB ALA 61 - HA ALA 110 10.61 +/- 0.30 0.007% * 1.3807% (0.92 10.00 0.02 0.02) = 0.000% QG LYS+ 66 - HA ALA 110 14.66 +/- 0.60 0.001% * 0.0907% (0.61 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA ALA 110 14.61 +/- 0.73 0.001% * 0.0728% (0.49 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 110 15.72 +/- 1.23 0.001% * 0.0787% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA ALA 110 17.80 +/- 0.97 0.000% * 0.1492% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 110 17.66 +/- 1.45 0.000% * 0.1027% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA ALA 110 19.04 +/- 1.70 0.000% * 0.1198% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 73 - HA ALA 110 17.03 +/- 0.48 0.000% * 0.0615% (0.41 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA ALA 110 16.09 +/- 0.32 0.001% * 0.0373% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA ALA 110 20.76 +/- 0.43 0.000% * 0.1482% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ALA 110 23.03 +/- 1.25 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 2.13 +/- 0.01 99.600% * 98.1992% (1.00 10.00 1.31 9.58) = 99.999% kept HA PHE 55 - QB ALA 110 6.06 +/- 0.71 0.261% * 0.1304% (0.87 1.00 0.02 0.51) = 0.000% T HA ALA 110 - QB ALA 61 10.61 +/- 0.30 0.007% * 1.1123% (0.74 10.00 0.02 0.02) = 0.000% HA PHE 55 - QB ALA 61 8.02 +/- 1.09 0.045% * 0.0965% (0.64 1.00 0.02 0.02) = 0.000% HA VAL 107 - QB ALA 110 7.56 +/- 0.20 0.051% * 0.0464% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 91 - QB ALA 110 8.62 +/- 0.37 0.024% * 0.0297% (0.20 1.00 0.02 0.02) = 0.000% HA GLN 90 - QB ALA 110 11.46 +/- 0.65 0.004% * 0.1473% (0.98 1.00 0.02 0.02) = 0.000% HA VAL 42 - QB ALA 61 11.33 +/- 0.33 0.004% * 0.0309% (0.21 1.00 0.02 0.02) = 0.000% HA VAL 42 - QB ALA 110 13.10 +/- 0.41 0.002% * 0.0418% (0.28 1.00 0.02 0.02) = 0.000% HA VAL 107 - QB ALA 61 13.11 +/- 0.23 0.002% * 0.0343% (0.23 1.00 0.02 0.02) = 0.000% HA GLN 90 - QB ALA 61 17.51 +/- 0.90 0.000% * 0.1090% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 91 - QB ALA 61 15.84 +/- 1.03 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 = 314.2: * O T HB2 LYS+ 111 - HA LYS+ 111 2.63 +/- 0.06 97.171% * 98.9314% (1.00 10.00 7.98 314.18) = 99.998% kept QB GLU- 114 - HA LYS+ 111 5.07 +/- 0.74 2.813% * 0.0560% (0.57 1.00 0.02 2.55) = 0.002% HB ILE 119 - HA LYS+ 111 11.50 +/- 0.46 0.014% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HA LYS+ 111 26.19 +/- 1.16 0.000% * 0.4816% (0.49 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA LYS+ 111 22.93 +/- 0.77 0.000% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA LYS+ 111 24.04 +/- 1.52 0.000% * 0.0858% (0.87 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA LYS+ 111 25.19 +/- 0.82 0.000% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA LYS+ 111 22.99 +/- 2.24 0.000% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA LYS+ 111 22.77 +/- 0.48 0.000% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LYS+ 111 30.62 +/- 0.54 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA LYS+ 111 24.58 +/- 0.72 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA LYS+ 111 27.47 +/- 0.46 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.41 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 = 314.2: * O T HG2 LYS+ 111 - HA LYS+ 111 3.56 +/- 0.06 99.166% * 99.2615% (1.00 10.00 7.31 314.18) = 100.000% kept HB3 PRO 93 - HA LYS+ 111 8.36 +/- 0.68 0.692% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 111 13.64 +/- 0.99 0.035% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA LYS+ 111 14.38 +/- 0.40 0.024% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA LYS+ 111 12.86 +/- 0.49 0.047% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA LYS+ 111 15.98 +/- 0.63 0.013% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 111 16.24 +/- 0.58 0.011% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 111 19.15 +/- 0.59 0.004% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 111 18.58 +/- 0.47 0.005% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA LYS+ 111 21.89 +/- 1.46 0.002% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA LYS+ 111 23.83 +/- 0.50 0.001% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA LYS+ 111 25.72 +/- 0.93 0.001% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA LYS+ 111 30.54 +/- 0.45 0.000% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.12 A, kept. Peak 1373 (1.22, 4.53, 54.74 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 314.2: * O T HG3 LYS+ 111 - HA LYS+ 111 2.30 +/- 0.11 99.869% * 99.3524% (1.00 10.00 7.31 314.18) = 100.000% kept HD2 LYS+ 112 - HA LYS+ 111 7.28 +/- 0.58 0.129% * 0.0373% (0.38 1.00 0.02 24.84) = 0.000% T HG2 LYS+ 74 - HA LYS+ 111 16.69 +/- 0.92 0.001% * 0.3729% (0.38 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HA LYS+ 111 17.03 +/- 0.84 0.001% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA LYS+ 111 23.09 +/- 0.48 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA LYS+ 111 24.03 +/- 0.74 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA LYS+ 111 23.62 +/- 0.73 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA LYS+ 111 24.56 +/- 0.44 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.23 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 = 314.2: * T HD2 LYS+ 111 - HA LYS+ 111 3.03 +/- 0.30 99.599% * 98.3525% (1.00 10.00 6.21 314.18) = 100.000% kept HG3 PRO 93 - HA LYS+ 111 8.87 +/- 0.57 0.210% * 0.0853% (0.87 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 111 9.50 +/- 0.97 0.149% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HA LYS+ 111 12.25 +/- 1.24 0.032% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 111 22.03 +/- 1.05 0.001% * 0.6756% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 111 18.84 +/- 0.87 0.002% * 0.1518% (0.15 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 111 17.41 +/- 0.53 0.003% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 111 20.05 +/- 0.49 0.001% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HA LYS+ 111 20.45 +/- 0.50 0.001% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 111 27.96 +/- 0.55 0.000% * 0.3036% (0.31 10.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 111 21.47 +/- 1.01 0.001% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.01 A, kept. Peak 1375 (1.64, 4.53, 54.74 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 314.2: * T HD3 LYS+ 111 - HA LYS+ 111 4.12 +/- 0.07 99.508% * 98.5544% (1.00 10.00 6.21 314.18) = 100.000% kept QB ALA 57 - HA LYS+ 111 10.59 +/- 0.40 0.361% * 0.0983% (1.00 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 111 18.84 +/- 0.87 0.012% * 0.2457% (0.25 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 111 16.08 +/- 0.76 0.030% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 111 13.97 +/- 0.81 0.070% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HA LYS+ 111 26.10 +/- 1.08 0.002% * 0.8839% (0.90 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA LYS+ 111 18.38 +/- 0.77 0.013% * 0.0884% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 111 21.47 +/- 1.01 0.005% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.17 A, kept. Peak 1376 (3.06, 4.53, 54.74 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 314.2: * T QE LYS+ 111 - HA LYS+ 111 2.77 +/- 0.37 99.988% * 99.8490% (1.00 10.00 5.62 314.18) = 100.000% kept HB2 PHE 45 - HA LYS+ 111 13.13 +/- 0.50 0.011% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HA LYS+ 111 21.89 +/- 0.66 0.001% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.52 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 = 314.2: * O T HA LYS+ 111 - HB2 LYS+ 111 2.63 +/- 0.06 99.978% * 99.7221% (1.00 10.00 7.98 314.18) = 100.000% kept HA PRO 52 - HB2 LYS+ 111 10.95 +/- 0.88 0.021% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% T HA LYS+ 111 - HG3 GLN 30 26.19 +/- 1.16 0.000% * 0.2004% (0.20 10.00 0.02 0.02) = 0.000% HA PRO 52 - HG3 GLN 30 25.35 +/- 1.39 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 = 314.2: * O T HG2 LYS+ 111 - HB2 LYS+ 111 2.75 +/- 0.03 99.573% * 98.9173% (1.00 10.00 7.31 314.18) = 100.000% kept HB2 LEU 31 - HG3 GLN 30 7.34 +/- 0.23 0.283% * 0.0197% (0.20 1.00 0.02 51.17) = 0.000% HB3 PRO 93 - HB2 LYS+ 111 9.76 +/- 0.74 0.057% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB2 LYS+ 111 14.31 +/- 1.11 0.006% * 0.0718% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB2 LYS+ 111 14.51 +/- 0.32 0.005% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 GLN 30 12.35 +/- 1.15 0.015% * 0.0184% (0.19 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 GLN 30 12.93 +/- 1.33 0.013% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 88 - HB2 LYS+ 111 15.91 +/- 0.79 0.003% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HB2 LYS+ 111 13.74 +/- 0.62 0.007% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 GLN 30 13.19 +/- 0.87 0.009% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB2 LYS+ 111 18.19 +/- 0.80 0.001% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 GLN 30 15.13 +/- 1.22 0.004% * 0.0166% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB2 LYS+ 111 16.80 +/- 0.74 0.002% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB2 LYS+ 111 17.65 +/- 0.64 0.001% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG3 GLN 30 14.95 +/- 0.58 0.004% * 0.0159% (0.16 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG3 GLN 30 16.62 +/- 0.83 0.002% * 0.0178% (0.18 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 LYS+ 111 22.57 +/- 1.58 0.000% * 0.0913% (0.92 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 GLN 30 14.68 +/- 1.02 0.005% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB2 LYS+ 111 22.47 +/- 0.73 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG3 GLN 30 26.72 +/- 1.32 0.000% * 0.1988% (0.20 10.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 GLN 30 14.11 +/- 1.08 0.006% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 LYS+ 111 25.38 +/- 1.11 0.000% * 0.0980% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 GLN 30 18.97 +/- 0.98 0.001% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 GLN 30 20.06 +/- 1.06 0.001% * 0.0113% (0.11 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 GLN 30 19.39 +/- 1.43 0.001% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB2 LYS+ 111 29.49 +/- 0.67 0.000% * 0.0792% (0.80 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 = 314.2: * O T HG3 LYS+ 111 - HB2 LYS+ 111 2.99 +/- 0.02 95.262% * 98.4912% (1.00 10.00 7.29 314.18) = 100.000% kept HG13 ILE 19 - HG3 GLN 30 5.73 +/- 0.82 2.940% * 0.0039% (0.04 1.00 0.02 14.95) = 0.000% HG LEU 71 - HG3 GLN 30 6.51 +/- 0.77 1.251% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB2 LYS+ 111 8.46 +/- 0.62 0.211% * 0.0370% (0.38 1.00 0.02 24.84) = 0.000% HB3 LEU 71 - HG3 GLN 30 8.23 +/- 0.84 0.292% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HG3 GLN 30 11.82 +/- 1.06 0.031% * 0.0743% (0.08 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HB2 LYS+ 111 17.76 +/- 0.93 0.002% * 0.3696% (0.38 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LYS+ 111 17.15 +/- 1.03 0.003% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% T HG LEU 71 - HB2 LYS+ 111 23.76 +/- 0.75 0.000% * 0.4049% (0.41 10.00 0.02 0.02) = 0.000% T HG13 ILE 19 - HB2 LYS+ 111 25.02 +/- 0.57 0.000% * 0.1949% (0.20 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG3 GLN 30 18.02 +/- 1.32 0.002% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HG3 GLN 30 26.68 +/- 1.28 0.000% * 0.1980% (0.20 10.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG3 GLN 30 16.65 +/- 0.92 0.003% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 LYS+ 111 22.70 +/- 0.63 0.001% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB2 LYS+ 111 22.26 +/- 0.85 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG3 GLN 30 26.39 +/- 1.12 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 = 6.62, residual support = 314.2: * O T HD2 LYS+ 111 - HB2 LYS+ 111 2.34 +/- 0.54 98.751% * 97.6852% (1.00 10.00 6.62 314.18) = 100.000% kept HB2 LEU 73 - HG3 GLN 30 6.39 +/- 1.36 1.144% * 0.0176% (0.18 1.00 0.02 4.87) = 0.000% HB3 MET 92 - HB2 LYS+ 111 10.77 +/- 0.80 0.025% * 0.0958% (0.98 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HB2 LYS+ 111 10.74 +/- 0.65 0.028% * 0.0847% (0.87 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HB2 LYS+ 111 10.87 +/- 1.48 0.027% * 0.0709% (0.73 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HB2 LYS+ 111 20.49 +/- 1.21 0.000% * 0.6710% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 GLN 30 15.02 +/- 0.68 0.005% * 0.0606% (0.06 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HB2 LYS+ 111 16.27 +/- 0.71 0.002% * 0.0876% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 GLN 30 18.47 +/- 0.84 0.001% * 0.1349% (0.14 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB2 LYS+ 111 19.51 +/- 0.92 0.001% * 0.1507% (0.15 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 GLN 30 15.78 +/- 1.80 0.002% * 0.0303% (0.03 10.00 0.02 0.02) = 0.000% T HG3 PRO 93 - HG3 GLN 30 21.27 +/- 1.41 0.000% * 0.1703% (0.17 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HB2 LYS+ 111 19.09 +/- 0.68 0.001% * 0.0671% (0.69 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB2 LYS+ 111 20.38 +/- 0.56 0.001% * 0.0876% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 GLN 30 12.70 +/- 1.20 0.009% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HB2 LYS+ 111 26.93 +/- 0.72 0.000% * 0.3015% (0.31 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 GLN 30 16.49 +/- 0.58 0.002% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 GLN 30 18.22 +/- 1.44 0.001% * 0.0143% (0.15 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 GLN 30 28.42 +/- 1.32 0.000% * 0.1963% (0.20 10.00 0.02 0.02) = 0.000% HB VAL 83 - HB2 LYS+ 111 21.81 +/- 1.24 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 GLN 30 22.62 +/- 1.38 0.000% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 GLN 30 23.45 +/- 0.63 0.000% * 0.0176% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.06 A, kept. Peak 1382 (1.64, 2.02, 33.52 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 6.61, residual support = 314.1: * O T HD3 LYS+ 111 - HB2 LYS+ 111 3.03 +/- 0.16 94.269% * 98.0752% (1.00 10.00 6.62 314.18) = 99.989% kept T QD LYS+ 33 - HG3 GLN 30 5.64 +/- 0.99 5.601% * 0.1768% (0.18 10.00 0.02 0.02) = 0.011% QB ALA 57 - HB2 LYS+ 111 12.12 +/- 0.36 0.023% * 0.0979% (1.00 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HB2 LYS+ 111 12.27 +/- 1.08 0.025% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 GLN 30 12.02 +/- 1.37 0.038% * 0.0165% (0.17 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB2 LYS+ 111 19.51 +/- 0.92 0.001% * 0.2446% (0.25 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 GLN 30 15.78 +/- 1.80 0.006% * 0.0492% (0.05 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HB2 LYS+ 111 17.09 +/- 0.78 0.003% * 0.0819% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HB2 LYS+ 111 17.32 +/- 0.90 0.003% * 0.0880% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HB2 LYS+ 111 25.97 +/- 1.17 0.000% * 0.8796% (0.90 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 GLN 30 15.90 +/- 0.92 0.005% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 GLN 30 12.70 +/- 1.20 0.023% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 GLN 30 28.75 +/- 1.29 0.000% * 0.1971% (0.20 10.00 0.02 0.02) = 0.000% HB VAL 83 - HB2 LYS+ 111 21.81 +/- 1.24 0.001% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 GLN 30 23.66 +/- 0.77 0.000% * 0.0177% (0.18 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 GLN 30 22.10 +/- 0.95 0.001% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 1 structures by 0.14 A, kept. Peak 1383 (3.06, 2.02, 33.52 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.06, residual support = 314.2: * T QE LYS+ 111 - HB2 LYS+ 111 3.30 +/- 0.72 92.319% * 99.6189% (1.00 10.00 6.06 314.18) = 99.999% kept HB2 CYS 21 - HG3 GLN 30 6.29 +/- 1.27 7.637% * 0.0113% (0.11 1.00 0.02 0.02) = 0.001% HB2 PHE 45 - HB2 LYS+ 111 13.77 +/- 0.66 0.028% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - HG3 GLN 30 15.68 +/- 1.30 0.015% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% T QE LYS+ 111 - HG3 GLN 30 25.57 +/- 1.07 0.001% * 0.2002% (0.20 10.00 0.02 0.02) = 0.000% HB2 CYS 21 - HB2 LYS+ 111 22.46 +/- 0.74 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 = 314.2: * O T HA LYS+ 111 - HG2 LYS+ 111 3.56 +/- 0.06 99.852% * 99.9354% (1.00 10.00 7.31 314.18) = 100.000% kept HA PRO 52 - HG2 LYS+ 111 10.83 +/- 0.97 0.148% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.18 A, kept. Peak 1385 (2.02, 1.33, 24.92 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 314.2: * O T HB2 LYS+ 111 - HG2 LYS+ 111 2.75 +/- 0.03 86.216% * 98.9314% (1.00 10.00 7.31 314.18) = 99.991% kept QB GLU- 114 - HG2 LYS+ 111 4.27 +/- 0.93 13.775% * 0.0560% (0.57 1.00 0.02 2.55) = 0.009% HB ILE 119 - HG2 LYS+ 111 13.02 +/- 0.81 0.008% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HG2 LYS+ 111 26.72 +/- 1.32 0.000% * 0.4816% (0.49 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 LYS+ 111 24.90 +/- 0.75 0.000% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 LYS+ 111 25.53 +/- 1.62 0.000% * 0.0858% (0.87 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG2 LYS+ 111 26.46 +/- 0.86 0.000% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG2 LYS+ 111 23.83 +/- 0.57 0.000% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 LYS+ 111 24.49 +/- 2.39 0.000% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG2 LYS+ 111 30.63 +/- 0.60 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 LYS+ 111 24.96 +/- 1.03 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 LYS+ 111 26.67 +/- 0.72 0.000% * 0.0275% (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 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 = 314.2: * O T HG3 LYS+ 111 - HG2 LYS+ 111 1.75 +/- 0.00 99.997% * 98.1828% (1.00 10.00 6.98 314.18) = 100.000% kept T HG12 ILE 89 - HG2 LYS+ 111 15.74 +/- 1.15 0.000% * 0.9731% (0.99 10.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG2 LYS+ 111 10.50 +/- 0.66 0.002% * 0.0368% (0.38 1.00 0.02 24.84) = 0.000% T HG2 LYS+ 74 - HG2 LYS+ 111 17.90 +/- 0.86 0.000% * 0.3685% (0.38 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HG2 LYS+ 111 23.11 +/- 0.89 0.000% * 0.3349% (0.34 10.00 0.02 0.02) = 0.000% HB3 LEU 71 - HG2 LYS+ 111 23.50 +/- 0.61 0.000% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG2 LYS+ 111 24.44 +/- 0.72 0.000% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 LYS+ 111 25.75 +/- 0.54 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 = 314.2: * O T HD2 LYS+ 111 - HG2 LYS+ 111 2.88 +/- 0.11 99.763% * 97.1375% (1.00 10.00 6.21 314.18) = 99.999% kept T QD LYS+ 106 - HG2 LYS+ 111 10.46 +/- 1.46 0.071% * 0.7054% (0.73 10.00 0.02 0.02) = 0.001% HB3 MET 92 - HG2 LYS+ 111 9.33 +/- 0.90 0.104% * 0.0952% (0.98 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 111 10.28 +/- 0.80 0.055% * 0.0843% (0.87 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 111 19.98 +/- 0.63 0.001% * 0.6672% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 111 20.50 +/- 1.17 0.001% * 0.6672% (0.69 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 111 18.38 +/- 0.99 0.002% * 0.0871% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 111 21.04 +/- 0.79 0.001% * 0.1499% (0.15 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 111 20.60 +/- 0.55 0.001% * 0.0871% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 111 27.60 +/- 0.83 0.000% * 0.2998% (0.31 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 111 20.93 +/- 1.21 0.001% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.08 A, kept. Peak 1389 (1.64, 1.33, 24.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 314.2: * O T HD3 LYS+ 111 - HG2 LYS+ 111 2.29 +/- 0.04 99.993% * 97.8296% (1.00 10.00 6.21 314.18) = 100.000% kept T HD2 LYS+ 74 - HG2 LYS+ 111 17.50 +/- 0.88 0.001% * 0.8171% (0.84 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG2 LYS+ 111 12.83 +/- 0.41 0.003% * 0.0976% (1.00 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 111 13.87 +/- 1.00 0.002% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 111 21.04 +/- 0.79 0.000% * 0.2439% (0.25 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 LYS+ 111 26.51 +/- 1.09 0.000% * 0.8774% (0.90 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG2 LYS+ 111 19.47 +/- 1.02 0.000% * 0.0877% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 111 20.93 +/- 1.21 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 = 314.2: * O T QE LYS+ 111 - HG2 LYS+ 111 3.01 +/- 0.16 99.983% * 99.8490% (1.00 10.00 5.62 314.18) = 100.000% kept HB2 PHE 45 - HG2 LYS+ 111 13.08 +/- 0.64 0.016% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HG2 LYS+ 111 22.45 +/- 0.84 0.001% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.46 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 = 314.2: * O T HA LYS+ 111 - HG3 LYS+ 111 2.30 +/- 0.11 99.967% * 99.8218% (1.00 10.00 7.31 314.18) = 100.000% kept HA PRO 52 - HG3 LYS+ 111 9.23 +/- 0.98 0.030% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% T HA LYS+ 111 - HG2 LYS+ 74 16.69 +/- 0.92 0.001% * 0.1067% (0.11 10.00 0.02 0.02) = 0.000% HA PRO 52 - HG2 LYS+ 74 14.01 +/- 0.82 0.002% * 0.0069% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.40 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 = 314.2: * O T HB2 LYS+ 111 - HG3 LYS+ 111 2.99 +/- 0.02 92.940% * 98.2440% (1.00 10.00 7.29 314.18) = 99.996% kept QB GLU- 114 - HG3 LYS+ 111 5.13 +/- 0.89 6.718% * 0.0556% (0.57 1.00 0.02 2.55) = 0.004% T HB ILE 19 - HG2 LYS+ 74 8.58 +/- 0.64 0.189% * 0.0511% (0.05 10.00 0.02 8.25) = 0.000% T HG3 GLN 30 - HG2 LYS+ 74 11.82 +/- 1.06 0.031% * 0.0511% (0.05 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 LYS+ 74 10.86 +/- 0.97 0.046% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG3 LYS+ 111 13.00 +/- 0.87 0.015% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG2 LYS+ 74 17.76 +/- 0.93 0.002% * 0.1050% (0.11 10.00 0.02 0.02) = 0.000% T HB ILE 19 - HG3 LYS+ 111 23.59 +/- 0.49 0.000% * 0.4782% (0.49 10.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HG3 LYS+ 111 26.68 +/- 1.28 0.000% * 0.4782% (0.49 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 LYS+ 74 11.42 +/- 0.59 0.031% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG2 LYS+ 74 14.78 +/- 0.82 0.007% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG2 LYS+ 74 15.91 +/- 0.56 0.004% * 0.0094% (0.10 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 LYS+ 111 24.29 +/- 0.79 0.000% * 0.0974% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG2 LYS+ 74 15.48 +/- 0.80 0.005% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 LYS+ 74 18.15 +/- 2.08 0.003% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 LYS+ 111 25.45 +/- 1.50 0.000% * 0.0852% (0.87 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG3 LYS+ 111 26.25 +/- 0.84 0.000% * 0.0974% (0.99 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG3 LYS+ 111 24.41 +/- 2.25 0.000% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG2 LYS+ 74 16.11 +/- 1.59 0.005% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 LYS+ 74 18.15 +/- 1.27 0.002% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG3 LYS+ 111 30.63 +/- 0.54 0.000% * 0.0881% (0.90 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 LYS+ 111 25.04 +/- 0.91 0.000% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 LYS+ 111 27.56 +/- 0.56 0.000% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 LYS+ 74 22.25 +/- 1.17 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 = 314.2: * O T HG2 LYS+ 111 - HG3 LYS+ 111 1.75 +/- 0.00 96.509% * 98.9181% (1.00 10.00 6.98 314.18) = 100.000% kept HB3 ASP- 44 - HG2 LYS+ 74 4.37 +/- 1.64 3.424% * 0.0077% (0.08 1.00 0.02 6.14) = 0.000% HB3 PRO 93 - HG3 LYS+ 111 8.77 +/- 0.79 0.007% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG2 LYS+ 74 6.95 +/- 1.01 0.037% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG2 LYS+ 74 9.58 +/- 1.24 0.005% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG2 LYS+ 74 10.29 +/- 1.36 0.004% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 111 14.29 +/- 1.03 0.000% * 0.0718% (0.73 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG2 LYS+ 74 9.00 +/- 1.11 0.007% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 111 15.69 +/- 0.67 0.000% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 111 14.78 +/- 0.88 0.000% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 111 12.57 +/- 0.63 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG2 LYS+ 74 10.13 +/- 0.87 0.003% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG2 LYS+ 74 17.90 +/- 0.86 0.000% * 0.1057% (0.11 10.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 111 15.62 +/- 0.75 0.000% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HG2 LYS+ 74 20.29 +/- 1.35 0.000% * 0.0948% (0.10 10.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG2 LYS+ 74 14.59 +/- 0.69 0.000% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 111 18.53 +/- 0.59 0.000% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 111 21.66 +/- 1.44 0.000% * 0.0913% (0.92 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 111 20.17 +/- 0.79 0.000% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG2 LYS+ 74 13.85 +/- 1.33 0.000% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HG2 LYS+ 74 22.98 +/- 1.02 0.000% * 0.0847% (0.09 10.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG3 LYS+ 111 24.13 +/- 0.55 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG2 LYS+ 74 15.00 +/- 0.81 0.000% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 111 25.73 +/- 1.09 0.000% * 0.0980% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG2 LYS+ 74 19.91 +/- 1.71 0.000% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG3 LYS+ 111 30.83 +/- 0.56 0.000% * 0.0792% (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 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 = 314.2: * O T HD2 LYS+ 111 - HG3 LYS+ 111 2.75 +/- 0.20 98.958% * 96.7411% (1.00 10.00 5.40 314.18) = 99.999% kept T QD LYS+ 106 - HG3 LYS+ 111 11.57 +/- 1.31 0.027% * 0.7025% (0.73 10.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 111 8.76 +/- 1.14 0.133% * 0.0948% (0.98 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 111 9.19 +/- 0.82 0.090% * 0.0839% (0.87 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 74 6.51 +/- 0.42 0.672% * 0.0093% (0.10 1.00 0.02 41.69) = 0.000% HG3 PRO 93 - HG2 LYS+ 74 10.27 +/- 1.10 0.050% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG3 LYS+ 111 20.76 +/- 0.54 0.001% * 0.6645% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 106 - HG2 LYS+ 74 14.99 +/- 1.34 0.005% * 0.0751% (0.08 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 111 21.61 +/- 1.09 0.000% * 0.6645% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 74 12.86 +/- 1.48 0.015% * 0.0160% (0.02 10.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 74 12.76 +/- 0.94 0.012% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 111 18.69 +/- 0.98 0.001% * 0.0868% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 111 20.41 +/- 0.80 0.001% * 0.1493% (0.15 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 74 19.35 +/- 0.92 0.001% * 0.1034% (0.11 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 74 18.78 +/- 1.24 0.001% * 0.0710% (0.07 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 74 11.01 +/- 0.89 0.030% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG3 LYS+ 111 20.51 +/- 0.49 0.001% * 0.0868% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 74 20.85 +/- 0.97 0.001% * 0.0710% (0.07 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 LYS+ 111 28.26 +/- 0.71 0.000% * 0.2986% (0.31 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 74 21.91 +/- 0.98 0.000% * 0.0319% (0.03 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 111 21.03 +/- 1.13 0.001% * 0.0191% (0.20 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 74 20.74 +/- 1.64 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 = 0.919, support = 5.32, residual support = 302.1: * O T HD3 LYS+ 111 - HG3 LYS+ 111 2.92 +/- 0.09 47.748% * 89.7666% (1.00 10.00 5.40 314.18) = 91.152% kept O T HD2 LYS+ 74 - HG2 LYS+ 74 2.87 +/- 0.12 51.919% * 8.0133% (0.09 10.00 4.54 178.04) = 8.848% kept QB ALA 57 - HG2 LYS+ 74 7.10 +/- 0.74 0.283% * 0.0096% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 111 11.82 +/- 0.42 0.011% * 0.0896% (1.00 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 111 16.92 +/- 0.84 0.001% * 0.7498% (0.84 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 LYS+ 74 14.82 +/- 1.15 0.003% * 0.0860% (0.10 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 74 12.86 +/- 1.48 0.009% * 0.0239% (0.03 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 111 20.41 +/- 0.80 0.000% * 0.2238% (0.25 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 111 14.63 +/- 0.90 0.003% * 0.0250% (0.28 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 111 26.63 +/- 1.04 0.000% * 0.8051% (0.90 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 LYS+ 74 19.90 +/- 0.88 0.000% * 0.0959% (0.11 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 111 19.72 +/- 1.04 0.001% * 0.0805% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 74 11.01 +/- 0.89 0.019% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 111 21.03 +/- 1.13 0.000% * 0.0178% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG2 LYS+ 74 21.22 +/- 1.92 0.000% * 0.0086% (0.10 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 74 18.76 +/- 1.35 0.001% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.98 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 = 314.2: * O T QE LYS+ 111 - HG3 LYS+ 111 2.15 +/- 0.36 99.689% * 99.7265% (1.00 10.00 5.44 314.18) = 100.000% kept HB2 CYS 21 - HG2 LYS+ 74 6.71 +/- 0.81 0.193% * 0.0060% (0.06 1.00 0.02 10.07) = 0.000% HB2 PHE 45 - HG2 LYS+ 74 7.48 +/- 0.94 0.113% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - HG3 LYS+ 111 12.92 +/- 0.63 0.004% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% T QE LYS+ 111 - HG2 LYS+ 74 17.13 +/- 0.76 0.001% * 0.1066% (0.11 10.00 0.02 0.02) = 0.000% HB2 CYS 21 - HG3 LYS+ 111 22.24 +/- 0.78 0.000% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.52 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 = 314.2: * T HA LYS+ 111 - HD2 LYS+ 111 3.03 +/- 0.30 99.922% * 99.4172% (1.00 10.00 6.21 314.18) = 100.000% kept HA PRO 52 - HD2 LYS+ 111 10.89 +/- 1.00 0.071% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 65 18.84 +/- 0.87 0.002% * 0.1523% (0.15 10.00 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 102 22.03 +/- 1.05 0.001% * 0.2599% (0.26 10.00 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 65 18.11 +/- 0.73 0.003% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 38 27.96 +/- 0.55 0.000% * 0.0748% (0.08 10.00 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 102 26.55 +/- 1.20 0.000% * 0.0168% (0.17 1.00 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 38 30.97 +/- 0.70 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 = 6.62, residual support = 314.2: * O T HB2 LYS+ 111 - HD2 LYS+ 111 2.34 +/- 0.54 91.580% * 97.9440% (1.00 10.00 6.62 314.18) = 99.998% kept QB GLU- 114 - HD2 LYS+ 111 4.96 +/- 0.85 2.179% * 0.0555% (0.57 1.00 0.02 2.55) = 0.001% HB2 GLN 17 - QD LYS+ 65 5.91 +/- 1.91 3.038% * 0.0149% (0.15 1.00 0.02 0.02) = 0.001% HB3 GLU- 100 - QD LYS+ 38 4.84 +/- 1.20 2.396% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 102 7.22 +/- 1.59 0.447% * 0.0071% (0.07 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 65 8.30 +/- 1.96 0.117% * 0.0130% (0.13 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 65 9.26 +/- 1.35 0.057% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 65 8.27 +/- 1.62 0.110% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 65 15.78 +/- 1.80 0.002% * 0.0730% (0.07 10.00 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 38 15.02 +/- 0.68 0.004% * 0.0359% (0.04 10.00 0.02 0.02) = 0.000% HB ILE 119 - HD2 LYS+ 111 12.79 +/- 0.74 0.005% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 65 19.51 +/- 0.92 0.001% * 0.1500% (0.15 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 102 20.49 +/- 1.21 0.000% * 0.2561% (0.26 10.00 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 102 18.47 +/- 0.84 0.001% * 0.1246% (0.13 10.00 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 65 11.45 +/- 1.51 0.012% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 38 13.88 +/- 2.34 0.007% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 65 12.19 +/- 0.91 0.013% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 102 15.48 +/- 1.18 0.002% * 0.0145% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 38 15.37 +/- 1.24 0.004% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD2 LYS+ 111 28.42 +/- 1.32 0.000% * 0.4767% (0.49 10.00 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 102 19.94 +/- 2.08 0.001% * 0.0254% (0.26 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 65 16.91 +/- 0.78 0.002% * 0.0085% (0.09 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 102 20.38 +/- 1.66 0.001% * 0.0222% (0.23 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 38 15.83 +/- 1.51 0.004% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HD2 LYS+ 111 25.58 +/- 0.69 0.000% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 38 13.50 +/- 0.53 0.006% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 102 16.39 +/- 0.82 0.002% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HD2 LYS+ 111 25.88 +/- 1.83 0.000% * 0.0850% (0.87 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 102 21.80 +/- 1.15 0.000% * 0.0230% (0.23 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 38 16.45 +/- 0.79 0.002% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 102 19.33 +/- 0.79 0.001% * 0.0125% (0.13 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 65 15.37 +/- 1.48 0.002% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HD2 LYS+ 111 27.23 +/- 0.92 0.000% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 102 20.10 +/- 1.96 0.001% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HD2 LYS+ 111 24.76 +/- 2.46 0.000% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 38 26.93 +/- 0.72 0.000% * 0.0737% (0.08 10.00 0.02 0.02) = 0.000% HB ILE 19 - HD2 LYS+ 111 25.20 +/- 0.68 0.000% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 102 18.52 +/- 1.06 0.001% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 102 23.91 +/- 0.91 0.000% * 0.0254% (0.26 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 38 20.29 +/- 1.30 0.001% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 38 20.17 +/- 0.66 0.001% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 65 22.98 +/- 1.55 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HD2 LYS+ 111 32.73 +/- 0.59 0.000% * 0.0878% (0.90 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD2 LYS+ 111 26.68 +/- 0.98 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD2 LYS+ 111 28.31 +/- 0.70 0.000% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 38 21.39 +/- 0.67 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 65 22.00 +/- 1.12 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 38 20.88 +/- 0.65 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.08 A, kept. Peak 1400 (1.33, 1.69, 29.56 ppm): 52 chemical-shift based assignments, quality = 0.829, support = 6.12, residual support = 295.7: * O T HG2 LYS+ 111 - HD2 LYS+ 111 2.88 +/- 0.11 21.192% * 90.8110% (1.00 10.00 6.21 314.18) = 81.755% kept O T HG2 LYS+ 38 - QD LYS+ 38 2.31 +/- 0.09 78.469% * 5.4729% (0.06 10.00 5.75 213.06) = 18.244% kept T HG2 LYS+ 99 - QD LYS+ 102 7.88 +/- 1.62 0.122% * 0.2129% (0.23 10.00 0.02 1.41) = 0.001% T HG2 LYS+ 99 - QD LYS+ 38 7.31 +/- 0.76 0.100% * 0.0613% (0.07 10.00 0.02 0.02) = 0.000% T HB3 PRO 93 - HD2 LYS+ 111 10.96 +/- 0.72 0.007% * 0.2803% (0.31 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 102 11.41 +/- 1.58 0.008% * 0.1901% (0.21 10.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 65 8.46 +/- 0.35 0.034% * 0.0116% (0.13 1.00 0.02 1.58) = 0.000% HG LEU 98 - QD LYS+ 102 8.70 +/- 0.91 0.035% * 0.0106% (0.12 1.00 0.02 1.32) = 0.000% HB2 LEU 31 - QD LYS+ 102 13.33 +/- 1.10 0.002% * 0.0235% (0.26 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HD2 LYS+ 111 16.12 +/- 1.06 0.001% * 0.0659% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HD2 LYS+ 111 16.58 +/- 0.68 0.001% * 0.0759% (0.84 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HD2 LYS+ 111 24.66 +/- 0.81 0.000% * 0.8144% (0.90 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 102 20.50 +/- 1.17 0.000% * 0.2374% (0.26 10.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 12.49 +/- 1.32 0.005% * 0.0079% (0.09 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - QD LYS+ 65 18.97 +/- 0.99 0.000% * 0.1248% (0.14 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 65 12.70 +/- 0.83 0.003% * 0.0101% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 88 - HD2 LYS+ 111 16.51 +/- 0.77 0.001% * 0.0407% (0.45 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 38 12.46 +/- 0.44 0.003% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 65 21.04 +/- 0.79 0.000% * 0.1391% (0.15 10.00 0.02 0.02) = 0.000% QG2 THR 77 - HD2 LYS+ 111 14.60 +/- 0.53 0.001% * 0.0140% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 102 15.40 +/- 1.64 0.001% * 0.0134% (0.15 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 65 21.61 +/- 1.17 0.000% * 0.1114% (0.12 10.00 0.02 0.02) = 0.000% QB ALA 84 - HD2 LYS+ 111 17.63 +/- 0.63 0.000% * 0.0310% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 111 19.77 +/- 1.04 0.000% * 0.0514% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 102 15.48 +/- 1.23 0.001% * 0.0106% (0.12 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 38 12.85 +/- 0.71 0.003% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HD2 LYS+ 111 31.71 +/- 0.71 0.000% * 0.7272% (0.80 10.00 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 111 19.75 +/- 0.70 0.000% * 0.0407% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 38 13.80 +/- 1.43 0.002% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 102 18.08 +/- 0.78 0.000% * 0.0198% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 102 18.23 +/- 0.70 0.000% * 0.0172% (0.19 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HD2 LYS+ 111 23.98 +/- 1.53 0.000% * 0.0838% (0.92 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 102 20.31 +/- 1.39 0.000% * 0.0219% (0.24 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 102 17.24 +/- 1.04 0.000% * 0.0081% (0.09 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 65 16.02 +/- 0.71 0.001% * 0.0043% (0.05 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 65 19.87 +/- 1.37 0.000% * 0.0138% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HD2 LYS+ 111 27.40 +/- 1.16 0.000% * 0.0900% (0.99 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.03 +/- 1.08 0.000% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 65 20.68 +/- 1.35 0.000% * 0.0128% (0.14 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 38 27.60 +/- 0.83 0.000% * 0.0683% (0.08 10.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 38 18.37 +/- 0.54 0.000% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 102 17.48 +/- 0.82 0.000% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 65 16.40 +/- 0.55 0.001% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 102 20.79 +/- 0.87 0.000% * 0.0073% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 65 19.50 +/- 0.68 0.000% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 38 20.34 +/- 0.31 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 38 22.71 +/- 0.53 0.000% * 0.0063% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 65 22.88 +/- 0.59 0.000% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 38 22.03 +/- 0.63 0.000% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 38 21.33 +/- 0.46 0.000% * 0.0023% (0.03 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 38 21.10 +/- 0.39 0.000% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 38 25.19 +/- 0.51 0.000% * 0.0021% (0.02 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 = 314.2: * O T HG3 LYS+ 111 - HD2 LYS+ 111 2.75 +/- 0.20 99.093% * 98.1177% (1.00 10.00 5.40 314.18) = 100.000% kept T HG3 LYS+ 99 - QD LYS+ 102 8.07 +/- 1.39 0.307% * 0.0875% (0.09 10.00 0.02 1.41) = 0.000% T HG3 LYS+ 99 - QD LYS+ 38 7.53 +/- 0.70 0.319% * 0.0252% (0.03 10.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HD2 LYS+ 111 9.11 +/- 0.81 0.103% * 0.0368% (0.38 1.00 0.02 24.84) = 0.000% T HG2 LYS+ 74 - QD LYS+ 65 12.86 +/- 1.48 0.015% * 0.0564% (0.06 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HD2 LYS+ 111 19.35 +/- 0.92 0.001% * 0.3682% (0.38 10.00 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 38 10.31 +/- 0.92 0.040% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HD2 LYS+ 111 18.30 +/- 1.00 0.001% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 65 11.12 +/- 1.79 0.044% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 102 21.61 +/- 1.09 0.000% * 0.2565% (0.26 10.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 38 10.77 +/- 0.93 0.033% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 65 20.41 +/- 0.80 0.001% * 0.1503% (0.15 10.00 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 102 13.96 +/- 1.19 0.007% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 111 24.46 +/- 0.93 0.000% * 0.3347% (0.34 10.00 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 65 13.60 +/- 1.08 0.009% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 65 18.79 +/- 1.29 0.001% * 0.0513% (0.05 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 102 20.85 +/- 0.97 0.001% * 0.0963% (0.10 10.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 102 14.72 +/- 1.27 0.005% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 102 17.10 +/- 1.27 0.002% * 0.0254% (0.26 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 65 14.16 +/- 1.23 0.007% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 65 14.66 +/- 1.46 0.006% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 38 21.91 +/- 0.98 0.000% * 0.0277% (0.03 10.00 0.02 0.02) = 0.000% HB3 LEU 71 - HD2 LYS+ 111 24.92 +/- 0.65 0.000% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 38 28.26 +/- 0.71 0.000% * 0.0738% (0.08 10.00 0.02 0.02) = 0.000% HG LEU 71 - HD2 LYS+ 111 25.94 +/- 0.72 0.000% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 65 23.04 +/- 0.81 0.000% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 38 16.62 +/- 0.79 0.002% * 0.0015% (0.01 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 102 20.63 +/- 1.09 0.001% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HD2 LYS+ 111 27.01 +/- 0.66 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 38 23.41 +/- 0.62 0.000% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 102 24.69 +/- 0.96 0.000% * 0.0096% (0.10 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 38 28.23 +/- 0.88 0.000% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.19 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 = 314.2: * O T QE LYS+ 111 - HD2 LYS+ 111 2.26 +/- 0.12 99.995% * 99.2899% (1.00 10.00 4.97 314.18) = 100.000% kept HB2 PHE 45 - HD2 LYS+ 111 15.19 +/- 0.57 0.001% * 0.0939% (0.95 1.00 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 65 18.91 +/- 1.02 0.000% * 0.1521% (0.15 10.00 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 102 20.61 +/- 1.10 0.000% * 0.2596% (0.26 10.00 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 102 18.04 +/- 0.91 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 65 15.56 +/- 1.39 0.001% * 0.0086% (0.09 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 65 17.67 +/- 0.67 0.000% * 0.0144% (0.14 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 102 19.12 +/- 0.82 0.000% * 0.0147% (0.15 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HD2 LYS+ 111 24.25 +/- 0.77 0.000% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 38 26.53 +/- 0.83 0.000% * 0.0747% (0.08 10.00 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 38 18.78 +/- 0.64 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 38 22.55 +/- 0.45 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 = 314.2: * T HA LYS+ 111 - HD3 LYS+ 111 4.12 +/- 0.07 99.754% * 98.7339% (1.00 10.00 6.21 314.18) = 100.000% kept HA PRO 52 - HD3 LYS+ 111 11.77 +/- 0.99 0.216% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 65 18.84 +/- 0.87 0.012% * 0.2444% (0.25 10.00 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 33 26.10 +/- 1.08 0.002% * 0.8848% (0.90 10.00 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 65 18.11 +/- 0.73 0.014% * 0.0158% (0.16 1.00 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 33 26.37 +/- 1.07 0.002% * 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 = 314.1: * O T HB2 LYS+ 111 - HD3 LYS+ 111 3.03 +/- 0.16 73.569% * 96.6565% (1.00 10.00 6.62 314.18) = 99.962% kept T HG3 GLN 30 - QD LYS+ 33 5.64 +/- 0.99 4.303% * 0.4216% (0.44 10.00 0.02 0.02) = 0.025% QB GLU- 114 - HD3 LYS+ 111 5.01 +/- 0.90 5.826% * 0.0547% (0.57 1.00 0.02 2.55) = 0.004% QB GLU- 15 - QD LYS+ 33 7.47 +/- 2.38 3.027% * 0.0858% (0.89 1.00 0.02 0.02) = 0.004% HB2 GLN 17 - QD LYS+ 65 5.91 +/- 1.91 9.247% * 0.0237% (0.25 1.00 0.02 0.02) = 0.003% HB2 GLN 30 - QD LYS+ 33 5.52 +/- 0.64 2.527% * 0.0193% (0.20 1.00 0.02 0.02) = 0.001% HB ILE 19 - QD LYS+ 33 7.78 +/- 1.11 0.363% * 0.0422% (0.44 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 65 8.30 +/- 1.96 0.502% * 0.0208% (0.21 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 65 8.27 +/- 1.62 0.325% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 65 9.26 +/- 1.35 0.133% * 0.0237% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 33 11.78 +/- 1.44 0.032% * 0.0777% (0.80 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 33 12.38 +/- 1.78 0.021% * 0.0858% (0.89 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 33 13.18 +/- 2.41 0.020% * 0.0751% (0.78 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 65 15.78 +/- 1.80 0.004% * 0.1165% (0.12 10.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 33 12.27 +/- 0.72 0.018% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 65 11.45 +/- 1.51 0.032% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 33 14.13 +/- 1.99 0.010% * 0.0356% (0.37 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 65 19.51 +/- 0.92 0.001% * 0.2393% (0.25 10.00 0.02 0.02) = 0.000% HB ILE 119 - HD3 LYS+ 111 13.67 +/- 0.66 0.009% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 33 25.97 +/- 1.17 0.000% * 0.8662% (0.90 10.00 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 65 12.19 +/- 0.91 0.021% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD3 LYS+ 111 28.75 +/- 1.29 0.000% * 0.4705% (0.49 10.00 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 65 16.91 +/- 0.78 0.003% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 33 21.34 +/- 1.04 0.001% * 0.0490% (0.51 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 65 15.37 +/- 1.48 0.005% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 33 20.29 +/- 1.53 0.001% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HD3 LYS+ 111 26.49 +/- 0.75 0.000% * 0.0958% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HD3 LYS+ 111 26.67 +/- 1.83 0.000% * 0.0838% (0.87 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HD3 LYS+ 111 27.88 +/- 0.82 0.000% * 0.0958% (0.99 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HD3 LYS+ 111 25.56 +/- 2.56 0.000% * 0.0397% (0.41 1.00 0.02 0.02) = 0.000% HB ILE 19 - HD3 LYS+ 111 25.74 +/- 0.57 0.000% * 0.0470% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 65 22.98 +/- 1.55 0.000% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HD3 LYS+ 111 32.81 +/- 0.59 0.000% * 0.0867% (0.90 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 LYS+ 111 26.97 +/- 1.00 0.000% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 65 22.00 +/- 1.12 0.001% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 LYS+ 111 28.17 +/- 0.89 0.000% * 0.0269% (0.28 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 = 314.2: * O T HG2 LYS+ 111 - HD3 LYS+ 111 2.29 +/- 0.04 99.831% * 96.9774% (1.00 10.00 6.21 314.18) = 100.000% kept HB2 LEU 31 - QD LYS+ 33 8.03 +/- 0.83 0.071% * 0.0861% (0.89 1.00 0.02 0.57) = 0.000% HG2 LYS+ 38 - QD LYS+ 33 9.65 +/- 0.34 0.018% * 0.0696% (0.72 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 65 8.46 +/- 0.35 0.041% * 0.0201% (0.21 1.00 0.02 1.58) = 0.000% HG2 LYS+ 99 - QD LYS+ 33 12.91 +/- 1.09 0.004% * 0.0779% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HD3 LYS+ 111 11.46 +/- 0.74 0.007% * 0.0299% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 33 12.80 +/- 0.98 0.004% * 0.0390% (0.40 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 33 14.94 +/- 1.48 0.002% * 0.0726% (0.75 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 33 15.11 +/- 1.15 0.001% * 0.0631% (0.65 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 33 15.88 +/- 0.78 0.001% * 0.0802% (0.83 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 12.49 +/- 1.32 0.005% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - QD LYS+ 65 18.97 +/- 0.99 0.000% * 0.2153% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 65 12.70 +/- 0.83 0.004% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HD3 LYS+ 111 16.62 +/- 1.08 0.001% * 0.0704% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 33 16.44 +/- 1.73 0.001% * 0.0492% (0.51 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HD3 LYS+ 111 17.38 +/- 0.46 0.001% * 0.0810% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 88 - HD3 LYS+ 111 15.86 +/- 0.86 0.001% * 0.0435% (0.45 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 65 21.04 +/- 0.79 0.000% * 0.2401% (0.25 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 33 26.51 +/- 1.09 0.000% * 0.8690% (0.90 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 65 21.61 +/- 1.17 0.000% * 0.1922% (0.20 10.00 0.02 0.02) = 0.000% QG2 THR 77 - HD3 LYS+ 111 14.64 +/- 0.52 0.002% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 33 16.93 +/- 0.69 0.001% * 0.0296% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 84 - HD3 LYS+ 111 17.43 +/- 0.68 0.001% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 124 - HD3 LYS+ 111 20.28 +/- 0.87 0.000% * 0.0549% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD3 LYS+ 111 19.63 +/- 0.80 0.000% * 0.0435% (0.45 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 33 16.46 +/- 0.66 0.001% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 33 19.99 +/- 0.66 0.000% * 0.0390% (0.40 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HD3 LYS+ 111 23.99 +/- 1.49 0.000% * 0.0895% (0.92 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 65 16.02 +/- 0.71 0.001% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 65 19.87 +/- 1.37 0.000% * 0.0238% (0.25 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HD3 LYS+ 111 24.66 +/- 0.81 0.000% * 0.0870% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.03 +/- 1.08 0.000% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 33 20.97 +/- 0.98 0.000% * 0.0268% (0.28 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 65 20.68 +/- 1.35 0.000% * 0.0222% (0.23 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HD3 LYS+ 111 27.37 +/- 1.23 0.000% * 0.0961% (0.99 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 65 16.40 +/- 0.55 0.001% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 65 19.50 +/- 0.68 0.000% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HD3 LYS+ 111 31.73 +/- 0.80 0.000% * 0.0777% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 65 22.88 +/- 0.59 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 = 314.2: * O T HG3 LYS+ 111 - HD3 LYS+ 111 2.92 +/- 0.09 87.298% * 97.4498% (1.00 10.00 5.40 314.18) = 99.995% kept HG LEU 71 - QD LYS+ 33 5.14 +/- 1.55 10.250% * 0.0359% (0.37 1.00 0.02 0.02) = 0.004% HB3 LEU 71 - QD LYS+ 33 6.36 +/- 1.30 1.658% * 0.0392% (0.40 1.00 0.02 0.02) = 0.001% HG13 ILE 19 - QD LYS+ 33 7.29 +/- 1.31 0.634% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 33 14.82 +/- 1.15 0.006% * 0.3277% (0.34 10.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HD3 LYS+ 111 10.51 +/- 0.56 0.043% * 0.0366% (0.38 1.00 0.02 24.84) = 0.000% T HG2 LYS+ 74 - QD LYS+ 65 12.86 +/- 1.48 0.017% * 0.0905% (0.09 10.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - QD LYS+ 33 12.97 +/- 1.17 0.013% * 0.0298% (0.31 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HD3 LYS+ 111 19.90 +/- 0.88 0.001% * 0.3657% (0.38 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 65 11.12 +/- 1.79 0.050% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 65 20.41 +/- 0.80 0.001% * 0.2412% (0.25 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HD3 LYS+ 111 17.85 +/- 1.12 0.002% * 0.0966% (0.99 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 33 26.63 +/- 1.04 0.000% * 0.8733% (0.90 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 65 18.79 +/- 1.29 0.001% * 0.0823% (0.08 10.00 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 65 13.60 +/- 1.08 0.010% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 65 14.16 +/- 1.23 0.008% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 33 19.97 +/- 0.85 0.001% * 0.0866% (0.89 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 65 14.66 +/- 1.46 0.007% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HD3 LYS+ 111 25.26 +/- 0.67 0.000% * 0.0437% (0.45 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 65 23.04 +/- 0.81 0.000% * 0.0239% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HD3 LYS+ 111 24.47 +/- 0.94 0.000% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 71 - HD3 LYS+ 111 26.27 +/- 0.78 0.000% * 0.0401% (0.41 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 33 25.78 +/- 1.56 0.000% * 0.0328% (0.34 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HD3 LYS+ 111 27.62 +/- 0.53 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.09 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 = 314.2: * O T QE LYS+ 111 - HD3 LYS+ 111 2.51 +/- 0.11 99.973% * 98.5534% (1.00 10.00 4.97 314.18) = 100.000% kept HB2 CYS 21 - QD LYS+ 33 10.67 +/- 0.92 0.020% * 0.0500% (0.51 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - HD3 LYS+ 111 15.27 +/- 0.57 0.002% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 65 18.91 +/- 1.02 0.001% * 0.2440% (0.25 10.00 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 33 25.27 +/- 0.98 0.000% * 0.8831% (0.90 10.00 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 33 18.03 +/- 0.79 0.001% * 0.0835% (0.85 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 65 15.56 +/- 1.39 0.002% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 65 17.67 +/- 0.67 0.001% * 0.0231% (0.23 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HD3 LYS+ 111 24.56 +/- 0.79 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 = 314.2: * T HA LYS+ 111 - QE LYS+ 111 2.77 +/- 0.37 99.830% * 99.9354% (1.00 10.00 5.62 314.18) = 100.000% kept HA PRO 52 - QE LYS+ 111 8.80 +/- 1.05 0.170% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.01 A, kept. Peak 1413 (2.02, 3.06, 42.92 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.05, residual support = 314.2: * T HB2 LYS+ 111 - QE LYS+ 111 3.30 +/- 0.72 93.608% * 98.9314% (1.00 10.00 6.06 314.18) = 99.996% kept QB GLU- 114 - QE LYS+ 111 5.47 +/- 1.08 6.335% * 0.0560% (0.57 1.00 0.02 2.55) = 0.004% HB ILE 119 - QE LYS+ 111 12.18 +/- 1.04 0.049% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - QE LYS+ 111 25.57 +/- 1.07 0.001% * 0.4816% (0.49 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - QE LYS+ 111 22.91 +/- 0.90 0.001% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QE LYS+ 111 23.66 +/- 1.63 0.001% * 0.0858% (0.87 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QE LYS+ 111 24.61 +/- 0.89 0.001% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% HB ILE 19 - QE LYS+ 111 22.68 +/- 0.47 0.001% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QE LYS+ 111 22.69 +/- 2.25 0.001% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QE LYS+ 111 29.23 +/- 0.47 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QE LYS+ 111 24.12 +/- 0.77 0.001% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QE LYS+ 111 26.11 +/- 1.05 0.001% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.15 A, kept. Peak 1414 (1.33, 3.06, 42.92 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 314.2: * O T HG2 LYS+ 111 - QE LYS+ 111 3.01 +/- 0.16 99.825% * 99.2615% (1.00 10.00 5.62 314.18) = 100.000% kept HB3 PRO 93 - QE LYS+ 111 9.50 +/- 0.73 0.119% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QE LYS+ 111 14.48 +/- 0.92 0.009% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QE LYS+ 111 15.22 +/- 0.69 0.007% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 88 - QE LYS+ 111 14.60 +/- 0.91 0.008% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QE LYS+ 111 12.70 +/- 0.62 0.019% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 111 15.47 +/- 0.75 0.006% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 111 18.42 +/- 0.88 0.002% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 111 18.30 +/- 0.76 0.002% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QE LYS+ 111 21.21 +/- 1.28 0.001% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QE LYS+ 111 22.92 +/- 0.99 0.001% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QE LYS+ 111 24.84 +/- 0.94 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QE LYS+ 111 29.07 +/- 0.96 0.000% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.04 A, kept. Peak 1415 (1.22, 3.06, 42.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 314.2: * O T HG3 LYS+ 111 - QE LYS+ 111 2.15 +/- 0.36 99.921% * 99.3524% (1.00 10.00 5.44 314.18) = 100.000% kept HD2 LYS+ 112 - QE LYS+ 111 8.03 +/- 0.70 0.077% * 0.0373% (0.38 1.00 0.02 24.84) = 0.000% T HG2 LYS+ 74 - QE LYS+ 111 17.13 +/- 0.76 0.001% * 0.3729% (0.38 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - QE LYS+ 111 16.24 +/- 1.07 0.001% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - QE LYS+ 111 22.78 +/- 0.78 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - QE LYS+ 111 22.74 +/- 1.15 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 111 23.64 +/- 0.91 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 111 24.30 +/- 0.41 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.89 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 = 314.2: * O T HD2 LYS+ 111 - QE LYS+ 111 2.26 +/- 0.12 99.947% * 98.3525% (1.00 10.00 4.97 314.18) = 100.000% kept HB3 MET 92 - QE LYS+ 111 9.38 +/- 1.09 0.024% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 111 9.60 +/- 0.83 0.020% * 0.0853% (0.87 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QE LYS+ 111 11.80 +/- 1.27 0.007% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 111 20.61 +/- 1.10 0.000% * 0.6756% (0.69 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 111 17.10 +/- 1.06 0.001% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 111 18.91 +/- 1.02 0.000% * 0.1518% (0.15 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 111 20.11 +/- 0.52 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QE LYS+ 111 19.64 +/- 0.96 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - QE LYS+ 111 26.53 +/- 0.83 0.000% * 0.3036% (0.31 10.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 111 20.73 +/- 1.01 0.000% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.59 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 = 314.2: * O T HD3 LYS+ 111 - QE LYS+ 111 2.51 +/- 0.11 99.980% * 98.5544% (1.00 10.00 4.97 314.18) = 100.000% kept QB ALA 57 - QE LYS+ 111 11.35 +/- 0.44 0.012% * 0.0983% (1.00 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 111 18.91 +/- 1.02 0.001% * 0.2457% (0.25 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 111 13.85 +/- 1.42 0.004% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 111 16.67 +/- 0.70 0.001% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - QE LYS+ 111 25.27 +/- 0.98 0.000% * 0.8839% (0.90 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 111 18.00 +/- 1.22 0.001% * 0.0884% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 111 20.73 +/- 1.01 0.000% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.72 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 = 235.8: * O T HB2 LYS+ 112 - HA LYS+ 112 2.92 +/- 0.05 99.816% * 98.3538% (1.00 10.00 6.00 235.75) = 100.000% kept HB3 PRO 93 - HA LYS+ 112 8.88 +/- 0.51 0.137% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HA LYS+ 112 15.59 +/- 0.53 0.004% * 0.9304% (0.95 10.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA LYS+ 112 14.28 +/- 0.44 0.008% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA LYS+ 112 16.06 +/- 1.11 0.004% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 112 12.43 +/- 1.12 0.020% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 112 19.69 +/- 0.52 0.001% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 112 17.52 +/- 0.59 0.002% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 112 16.26 +/- 0.60 0.003% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 112 17.82 +/- 0.60 0.002% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 112 17.60 +/- 0.40 0.002% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA LYS+ 112 24.12 +/- 1.33 0.000% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA LYS+ 112 26.32 +/- 0.67 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 112 27.05 +/- 1.95 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.16 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 = 235.8: * O T HG2 LYS+ 112 - HA LYS+ 112 2.49 +/- 0.67 99.958% * 99.8441% (1.00 10.00 6.08 235.75) = 100.000% kept QG1 VAL 42 - HA LYS+ 112 11.15 +/- 0.42 0.033% * 0.0834% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 47 - HA LYS+ 112 13.74 +/- 0.77 0.009% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 1 structures by 0.05 A, kept. Peak 1422 (1.05, 3.46, 61.33 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 235.7: * O T HG3 LYS+ 112 - HA LYS+ 112 3.16 +/- 0.54 99.685% * 99.8009% (1.00 10.00 5.76 235.75) = 100.000% kept HG LEU 63 - HA LYS+ 112 10.07 +/- 0.83 0.145% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HA LYS+ 112 9.75 +/- 0.30 0.161% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HA LYS+ 112 16.42 +/- 0.62 0.007% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HA LYS+ 112 22.55 +/- 0.84 0.001% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 1 structures by 0.06 A, kept. Peak 1423 (1.20, 3.46, 61.33 ppm): 6 chemical-shift based assignments, quality = 0.807, support = 6.12, residual support = 235.7: O T HB3 LYS+ 112 - HA LYS+ 112 2.72 +/- 0.17 85.086% * 43.2573% (0.76 10.00 6.29 235.75) = 82.043% kept * T HD2 LYS+ 112 - HA LYS+ 112 4.00 +/- 0.54 14.232% * 56.6026% (1.00 10.00 5.37 235.75) = 17.956% kept HG3 LYS+ 111 - HA LYS+ 112 6.46 +/- 0.43 0.647% * 0.0212% (0.38 1.00 0.02 24.84) = 0.000% QG2 THR 94 - HA LYS+ 112 10.23 +/- 0.55 0.034% * 0.0453% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA LYS+ 112 20.88 +/- 0.59 0.000% * 0.0561% (0.99 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HA LYS+ 112 18.74 +/- 0.66 0.001% * 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 = 235.7: * O T HA LYS+ 112 - HB2 LYS+ 112 2.92 +/- 0.05 99.628% * 98.8850% (1.00 10.00 6.00 235.75) = 100.000% kept HB2 HIS 122 - HB VAL 42 7.75 +/- 0.74 0.346% * 0.0748% (0.76 1.00 0.02 0.02) = 0.000% T HA LYS+ 112 - HB VAL 42 15.59 +/- 0.53 0.004% * 0.8336% (0.84 10.00 0.02 0.02) = 0.000% HB THR 46 - HB VAL 42 13.06 +/- 0.53 0.013% * 0.0539% (0.55 1.00 0.02 0.02) = 0.000% HB THR 46 - HB2 LYS+ 112 14.91 +/- 1.07 0.006% * 0.0640% (0.65 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HB2 LYS+ 112 17.40 +/- 0.65 0.002% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.52 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 = 0.785, support = 4.91, residual support = 126.3: O T QG1 VAL 42 - HB VAL 42 2.13 +/- 0.01 79.093% * 40.6012% (0.70 10.00 4.23 85.23) = 72.709% kept * O T HG2 LYS+ 112 - HB2 LYS+ 112 2.69 +/- 0.20 20.904% * 57.6594% (1.00 10.00 6.74 235.75) = 27.291% kept T QG1 VAL 42 - HB2 LYS+ 112 13.51 +/- 0.42 0.001% * 0.4816% (0.84 10.00 0.02 0.02) = 0.000% T QB ALA 47 - HB2 LYS+ 112 14.32 +/- 0.85 0.001% * 0.4187% (0.73 10.00 0.02 0.02) = 0.000% T QB ALA 47 - HB VAL 42 15.54 +/- 0.37 0.001% * 0.3530% (0.61 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 112 - HB VAL 42 16.80 +/- 1.20 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 = 235.7: * O T HG3 LYS+ 112 - HB2 LYS+ 112 2.40 +/- 0.23 99.731% * 98.8037% (1.00 10.00 5.76 235.75) = 100.000% kept HG LEU 63 - HB VAL 42 7.58 +/- 0.88 0.189% * 0.0637% (0.64 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HB VAL 42 8.77 +/- 0.53 0.048% * 0.0208% (0.21 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 112 - HB VAL 42 17.62 +/- 0.96 0.001% * 0.8329% (0.84 10.00 0.02 0.02) = 0.000% QG2 VAL 108 - HB2 LYS+ 112 11.18 +/- 0.38 0.012% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 63 - HB2 LYS+ 112 12.78 +/- 0.91 0.005% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HB VAL 42 11.51 +/- 0.65 0.011% * 0.0313% (0.32 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB VAL 42 13.85 +/- 0.57 0.003% * 0.0505% (0.51 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HB2 LYS+ 112 19.15 +/- 0.57 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB2 LYS+ 112 24.38 +/- 0.83 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 = 0.768, support = 6.96, residual support = 235.7: O T HB3 LYS+ 112 - HB2 LYS+ 112 1.75 +/- 0.00 98.479% * 42.8460% (0.76 10.00 6.98 235.75) = 98.240% kept * O T HD2 LYS+ 112 - HB2 LYS+ 112 3.63 +/- 0.23 1.348% * 56.0644% (1.00 10.00 6.08 235.75) = 1.760% kept HB3 LEU 71 - HB VAL 42 5.49 +/- 0.30 0.110% * 0.0468% (0.84 1.00 0.02 4.30) = 0.000% HG3 LYS+ 111 - HB2 LYS+ 112 6.31 +/- 0.42 0.057% * 0.0210% (0.38 1.00 0.02 24.84) = 0.000% QG2 THR 94 - HB VAL 42 9.50 +/- 0.21 0.004% * 0.0378% (0.68 1.00 0.02 0.02) = 0.000% QG2 THR 94 - HB2 LYS+ 112 11.94 +/- 0.53 0.001% * 0.0449% (0.80 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 112 - HB VAL 42 17.78 +/- 0.82 0.000% * 0.4726% (0.84 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 112 - HB VAL 42 17.97 +/- 0.65 0.000% * 0.3612% (0.64 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB VAL 42 15.73 +/- 0.57 0.000% * 0.0146% (0.26 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB VAL 42 18.39 +/- 0.37 0.000% * 0.0177% (0.32 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 LYS+ 112 23.72 +/- 0.62 0.000% * 0.0556% (0.99 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LYS+ 112 20.38 +/- 0.71 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 = 235.8: * O T HA LYS+ 112 - HG2 LYS+ 112 2.49 +/- 0.67 99.990% * 99.8459% (1.00 10.00 6.08 235.75) = 100.000% kept HB THR 46 - HG2 LYS+ 112 13.45 +/- 1.47 0.007% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HG2 LYS+ 112 16.12 +/- 1.07 0.003% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.02 A, kept. Peak 1430 (1.37, 0.36, 25.56 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.74, residual support = 235.8: * O T HB2 LYS+ 112 - HG2 LYS+ 112 2.69 +/- 0.20 99.869% * 98.3538% (1.00 10.00 6.74 235.75) = 100.000% kept HB3 PRO 93 - HG2 LYS+ 112 9.26 +/- 1.42 0.105% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HG2 LYS+ 112 16.80 +/- 1.20 0.002% * 0.9304% (0.95 10.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HG2 LYS+ 112 15.78 +/- 1.45 0.003% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG2 LYS+ 112 16.31 +/- 1.03 0.003% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG2 LYS+ 112 13.07 +/- 1.75 0.013% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HG2 LYS+ 112 20.38 +/- 1.25 0.001% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG2 LYS+ 112 18.09 +/- 1.25 0.001% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG2 LYS+ 112 17.22 +/- 0.69 0.002% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG2 LYS+ 112 19.48 +/- 1.36 0.001% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QB LEU 98 - HG2 LYS+ 112 19.16 +/- 1.10 0.001% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HG2 LYS+ 112 26.12 +/- 1.78 0.000% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HG2 LYS+ 112 27.34 +/- 1.19 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 12 - HG2 LYS+ 112 27.17 +/- 2.16 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.53 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 = 235.8: * O T HG3 LYS+ 112 - HG2 LYS+ 112 1.75 +/- 0.00 99.996% * 99.8009% (1.00 10.00 6.98 235.75) = 100.000% kept HG LEU 63 - HG2 LYS+ 112 11.03 +/- 1.37 0.002% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HG2 LYS+ 112 11.20 +/- 0.86 0.002% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HG2 LYS+ 112 18.36 +/- 1.25 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HG2 LYS+ 112 23.32 +/- 1.45 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 = 0.895, support = 6.55, residual support = 235.8: * O T HD2 LYS+ 112 - HG2 LYS+ 112 2.90 +/- 0.22 48.642% * 56.6026% (1.00 10.00 6.41 235.75) = 55.446% kept O T HB3 LYS+ 112 - HG2 LYS+ 112 2.88 +/- 0.16 51.146% * 43.2573% (0.76 10.00 6.73 235.75) = 44.554% kept HG3 LYS+ 111 - HG2 LYS+ 112 7.58 +/- 0.56 0.194% * 0.0212% (0.38 1.00 0.02 24.84) = 0.000% QG2 THR 94 - HG2 LYS+ 112 11.46 +/- 1.25 0.018% * 0.0453% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HG2 LYS+ 112 22.00 +/- 1.22 0.000% * 0.0561% (0.99 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG2 LYS+ 112 19.86 +/- 1.52 0.001% * 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 = 235.8: * O T HA LYS+ 112 - HG3 LYS+ 112 3.16 +/- 0.54 99.975% * 99.8459% (1.00 10.00 5.76 235.75) = 100.000% kept HB THR 46 - HG3 LYS+ 112 13.84 +/- 1.25 0.020% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HG3 LYS+ 112 16.93 +/- 1.03 0.005% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.02 A, kept. Peak 1435 (1.37, 1.05, 25.56 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 235.8: * O T HB2 LYS+ 112 - HG3 LYS+ 112 2.40 +/- 0.23 99.962% * 98.3538% (1.00 10.00 5.76 235.75) = 100.000% kept HB3 PRO 93 - HG3 LYS+ 112 9.68 +/- 0.88 0.028% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HG3 LYS+ 112 17.62 +/- 0.96 0.001% * 0.9304% (0.95 10.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HG3 LYS+ 112 16.21 +/- 1.53 0.002% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG3 LYS+ 112 17.10 +/- 0.69 0.001% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 112 13.73 +/- 1.34 0.004% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HG3 LYS+ 112 21.05 +/- 0.97 0.000% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 112 18.46 +/- 0.80 0.001% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 112 17.77 +/- 1.01 0.001% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 112 20.32 +/- 0.82 0.000% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QB LEU 98 - HG3 LYS+ 112 19.92 +/- 0.62 0.000% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HG3 LYS+ 112 26.97 +/- 1.27 0.000% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HG3 LYS+ 112 28.11 +/- 1.04 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 12 - HG3 LYS+ 112 27.59 +/- 2.14 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 1436 (0.36, 1.05, 25.56 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.98, residual support = 235.8: * O T HG2 LYS+ 112 - HG3 LYS+ 112 1.75 +/- 0.00 99.999% * 99.8441% (1.00 10.00 6.98 235.75) = 100.000% kept QG1 VAL 42 - HG3 LYS+ 112 12.87 +/- 0.73 0.001% * 0.0834% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 47 - HG3 LYS+ 112 13.82 +/- 1.15 0.000% * 0.0725% (0.73 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 = 0.976, support = 5.57, residual support = 235.8: * O T HD2 LYS+ 112 - HG3 LYS+ 112 2.45 +/- 0.17 69.676% * 79.3259% (1.00 10.00 5.44 235.75) = 89.924% kept O HB3 LYS+ 112 - HG3 LYS+ 112 2.82 +/- 0.12 30.242% * 20.4777% (0.76 1.00 6.76 235.75) = 10.076% kept HG3 LYS+ 111 - HG3 LYS+ 112 7.74 +/- 0.35 0.075% * 0.0298% (0.38 1.00 0.02 24.84) = 0.000% QG2 THR 94 - HG3 LYS+ 112 12.02 +/- 0.70 0.006% * 0.0635% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HG3 LYS+ 112 22.80 +/- 1.00 0.000% * 0.0786% (0.99 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG3 LYS+ 112 20.39 +/- 0.94 0.000% * 0.0245% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.01 A, kept. Peak 1439 (3.46, 1.20, 29.98 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.37, residual support = 235.8: * T HA LYS+ 112 - HD2 LYS+ 112 4.00 +/- 0.54 99.929% * 99.8459% (1.00 10.00 5.37 235.75) = 100.000% kept HB THR 46 - HD2 LYS+ 112 15.11 +/- 1.14 0.047% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HD2 LYS+ 112 16.42 +/- 1.20 0.024% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 4.81 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 = 6.08, residual support = 235.7: * O T HB2 LYS+ 112 - HD2 LYS+ 112 3.63 +/- 0.23 99.787% * 98.3538% (1.00 10.00 6.08 235.75) = 100.000% kept T HB VAL 42 - HD2 LYS+ 112 17.78 +/- 0.82 0.008% * 0.9304% (0.95 10.00 0.02 0.02) = 0.000% HB3 PRO 93 - HD2 LYS+ 112 11.29 +/- 0.85 0.123% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HD2 LYS+ 112 15.43 +/- 1.49 0.021% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HD2 LYS+ 112 17.86 +/- 0.77 0.007% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HD2 LYS+ 112 14.58 +/- 1.21 0.027% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 112 16.78 +/- 1.13 0.012% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HD2 LYS+ 112 21.57 +/- 0.75 0.002% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 84 - HD2 LYS+ 112 19.83 +/- 0.85 0.004% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 112 20.89 +/- 0.78 0.003% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QB LEU 98 - HD2 LYS+ 112 20.33 +/- 0.59 0.003% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HD2 LYS+ 112 27.32 +/- 1.24 0.001% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HD2 LYS+ 112 28.23 +/- 0.93 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 12 - HD2 LYS+ 112 27.27 +/- 2.13 0.001% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 4.61 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 = 6.41, residual support = 235.8: * O T HG2 LYS+ 112 - HD2 LYS+ 112 2.90 +/- 0.22 99.981% * 99.8441% (1.00 10.00 6.41 235.75) = 100.000% kept QG1 VAL 42 - HD2 LYS+ 112 13.10 +/- 0.63 0.014% * 0.0834% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 47 - HD2 LYS+ 112 15.27 +/- 1.27 0.006% * 0.0725% (0.73 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 = 5.44, residual support = 235.8: * O T HG3 LYS+ 112 - HD2 LYS+ 112 2.45 +/- 0.17 99.978% * 99.8009% (1.00 10.00 5.44 235.75) = 100.000% kept HG LEU 63 - HD2 LYS+ 112 11.34 +/- 1.26 0.015% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HD2 LYS+ 112 12.88 +/- 0.59 0.006% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HD2 LYS+ 112 19.35 +/- 0.72 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HD2 LYS+ 112 24.80 +/- 0.96 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 = 13.6: * O T QB ASP- 113 - HA ASP- 113 2.48 +/- 0.09 100.000% *100.0000% (1.00 10.00 2.00 13.58) = 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 = 13.6: * O T HA ASP- 113 - QB ASP- 113 2.48 +/- 0.09 99.955% * 99.1713% (1.00 10.00 2.00 13.58) = 100.000% kept T HA PHE 59 - QB ASP- 113 10.74 +/- 0.38 0.016% * 0.5615% (0.57 10.00 0.02 0.02) = 0.000% HA ILE 56 - QB ASP- 113 9.83 +/- 0.36 0.027% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HA LEU 123 - QB ASP- 113 15.38 +/- 0.46 0.002% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QB ASP- 113 19.98 +/- 0.38 0.000% * 0.0828% (0.84 1.00 0.02 0.02) = 0.000% HA ASN 35 - QB ASP- 113 25.86 +/- 0.71 0.000% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.99 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 = 0.93, support = 3.12, residual support = 44.1: * O T QB GLU- 114 - HA GLU- 114 2.26 +/- 0.11 71.575% * 63.8790% (0.97 10.00 3.00 38.59) = 95.437% kept O T HB2 LEU 115 - HA LEU 115 2.71 +/- 0.10 24.351% * 6.0284% (0.09 10.00 6.19 230.54) = 3.064% kept T QB GLU- 114 - HA LEU 115 4.09 +/- 0.35 2.440% * 29.3979% (0.44 10.00 4.64 15.61) = 1.497% kept HB2 LYS+ 111 - HA GLU- 114 4.71 +/- 0.49 1.157% * 0.0481% (0.73 1.00 0.02 2.55) = 0.001% T HB2 LEU 115 - HA GLU- 114 5.64 +/- 0.24 0.308% * 0.1310% (0.20 10.00 0.02 15.61) = 0.001% HB2 LYS+ 111 - HA LEU 115 6.32 +/- 0.29 0.158% * 0.0221% (0.33 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA LEU 115 10.39 +/- 0.53 0.008% * 0.0068% (0.10 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA GLU- 114 13.71 +/- 0.55 0.002% * 0.0147% (0.22 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA LEU 115 16.66 +/- 2.52 0.001% * 0.0264% (0.40 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 114 19.90 +/- 2.80 0.000% * 0.0574% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA LEU 115 17.87 +/- 0.64 0.000% * 0.0281% (0.42 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA LEU 115 18.46 +/- 0.57 0.000% * 0.0244% (0.37 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA LEU 115 17.73 +/- 1.74 0.000% * 0.0125% (0.19 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA GLU- 114 22.46 +/- 0.66 0.000% * 0.0611% (0.92 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA LEU 115 20.01 +/- 0.94 0.000% * 0.0244% (0.37 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLU- 114 21.09 +/- 2.23 0.000% * 0.0272% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLU- 114 23.09 +/- 0.55 0.000% * 0.0530% (0.80 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA GLU- 114 23.78 +/- 1.07 0.000% * 0.0530% (0.80 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LEU 115 27.02 +/- 0.53 0.000% * 0.0288% (0.44 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA GLU- 114 31.06 +/- 0.54 0.000% * 0.0626% (0.95 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA LEU 115 21.24 +/- 1.10 0.000% * 0.0041% (0.06 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 114 25.57 +/- 1.17 0.000% * 0.0090% (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 = 0.928, support = 3.57, residual support = 35.6: * O T QG GLU- 114 - HA GLU- 114 3.02 +/- 0.26 75.679% * 68.1764% (1.00 10.00 3.46 38.59) = 87.132% kept T QG GLU- 114 - HA LEU 115 4.42 +/- 1.14 24.286% * 31.3756% (0.46 10.00 4.35 15.61) = 12.868% kept HG2 PRO 52 - HA LEU 115 12.67 +/- 1.05 0.016% * 0.0216% (0.32 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 114 14.74 +/- 0.85 0.006% * 0.0469% (0.69 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HA GLU- 114 16.20 +/- 1.29 0.004% * 0.0682% (1.00 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HA LEU 115 14.43 +/- 1.17 0.008% * 0.0314% (0.46 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA LEU 115 21.41 +/- 0.83 0.001% * 0.0308% (0.45 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA GLU- 114 25.46 +/- 0.82 0.000% * 0.0670% (0.98 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 114 29.91 +/- 0.73 0.000% * 0.0682% (1.00 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA LEU 115 26.51 +/- 0.73 0.000% * 0.0314% (0.46 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA GLU- 114 32.73 +/- 0.55 0.000% * 0.0333% (0.49 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA LEU 115 28.79 +/- 0.50 0.000% * 0.0153% (0.22 1.00 0.02 0.02) = 0.000% QB MET 11 - HA GLU- 114 32.29 +/- 2.77 0.000% * 0.0233% (0.34 1.00 0.02 0.02) = 0.000% QB MET 11 - HA LEU 115 28.52 +/- 2.58 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 = 0.958, support = 3.04, residual support = 38.0: * O T HA GLU- 114 - QB GLU- 114 2.26 +/- 0.11 96.561% * 59.0968% (0.97 10.00 3.00 38.59) = 97.619% kept T HA LEU 115 - QB GLU- 114 4.09 +/- 0.35 3.429% * 40.5940% (0.66 10.00 4.64 15.61) = 2.381% kept T HA ARG+ 54 - QB GLU- 114 14.41 +/- 0.63 0.002% * 0.1035% (0.17 10.00 0.02 0.02) = 0.000% HA CYS 53 - QB GLU- 114 11.25 +/- 0.68 0.008% * 0.0117% (0.19 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QB GLU- 114 17.94 +/- 0.88 0.000% * 0.0570% (0.93 1.00 0.02 0.02) = 0.000% HA ALA 34 - QB GLU- 114 20.41 +/- 0.82 0.000% * 0.0494% (0.81 1.00 0.02 0.02) = 0.000% HA ASN 28 - QB GLU- 114 21.20 +/- 0.84 0.000% * 0.0382% (0.62 1.00 0.02 0.02) = 0.000% HA THR 26 - QB GLU- 114 24.20 +/- 0.69 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 = 3.49, residual support = 38.6: * O T QG GLU- 114 - QB GLU- 114 2.10 +/- 0.04 99.993% * 99.1187% (0.96 10.00 3.49 38.59) = 100.000% kept HG2 MET 92 - QB GLU- 114 12.51 +/- 1.25 0.003% * 0.0991% (0.96 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - QB GLU- 114 11.57 +/- 0.75 0.004% * 0.0682% (0.66 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - QB GLU- 114 21.14 +/- 0.90 0.000% * 0.0974% (0.95 1.00 0.02 0.02) = 0.000% T HG3 GLU- 25 - QB GLU- 114 27.83 +/- 0.68 0.000% * 0.4835% (0.47 10.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QB GLU- 114 26.27 +/- 0.76 0.000% * 0.0991% (0.96 1.00 0.02 0.02) = 0.000% QB MET 11 - QB GLU- 114 28.67 +/- 2.38 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 = 0.941, support = 3.62, residual support = 34.4: * O T HA GLU- 114 - QG GLU- 114 3.02 +/- 0.26 75.668% * 59.1519% (1.00 10.00 3.46 38.59) = 81.942% kept T HA LEU 115 - QG GLU- 114 4.42 +/- 1.14 24.276% * 40.6319% (0.69 10.00 4.35 15.61) = 18.058% kept HA CYS 53 - QG GLU- 114 10.67 +/- 0.95 0.044% * 0.0117% (0.20 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QG GLU- 114 13.72 +/- 1.11 0.010% * 0.0104% (0.17 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QG GLU- 114 18.86 +/- 0.81 0.001% * 0.0571% (0.96 1.00 0.02 0.02) = 0.000% HA ALA 34 - QG GLU- 114 21.22 +/- 0.86 0.001% * 0.0494% (0.83 1.00 0.02 0.02) = 0.000% HA ASN 28 - QG GLU- 114 21.71 +/- 0.95 0.001% * 0.0383% (0.65 1.00 0.02 0.02) = 0.000% HA THR 26 - QG GLU- 114 24.54 +/- 1.05 0.000% * 0.0494% (0.83 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.05 A, kept. Peak 1455 (2.00, 2.31, 37.32 ppm): 11 chemical-shift based assignments, quality = 0.948, support = 3.38, residual support = 36.6: * O T QB GLU- 114 - QG GLU- 114 2.10 +/- 0.04 49.386% * 89.4007% (0.96 10.00 3.49 38.59) = 94.642% kept HB2 LYS+ 111 - QG GLU- 114 2.27 +/- 0.59 47.112% * 4.9815% (0.72 1.00 1.48 2.55) = 5.031% kept HB2 LEU 115 - QG GLU- 114 4.24 +/- 1.13 3.499% * 4.3560% (0.20 1.00 4.75 15.61) = 0.327% HG3 PRO 58 - QG GLU- 114 11.77 +/- 0.98 0.002% * 0.0206% (0.22 1.00 0.02 0.02) = 0.000% T HB3 GLU- 25 - QG GLU- 114 26.66 +/- 1.10 0.000% * 0.8763% (0.94 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - QG GLU- 114 19.08 +/- 2.30 0.000% * 0.0804% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 19 - QG GLU- 114 19.72 +/- 1.28 0.000% * 0.0855% (0.92 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QG GLU- 114 20.59 +/- 1.34 0.000% * 0.0742% (0.80 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QG GLU- 114 21.66 +/- 1.39 0.000% * 0.0742% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG GLU- 114 20.05 +/- 1.78 0.000% * 0.0381% (0.41 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG GLU- 114 22.39 +/- 1.30 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 = 0.661, support = 5.51, residual support = 187.6: * O T HB2 LEU 115 - HA LEU 115 2.71 +/- 0.10 20.728% * 69.1361% (0.84 10.00 6.19 230.54) = 76.505% kept O T QB GLU- 114 - HA GLU- 114 2.26 +/- 0.11 60.657% * 5.8384% (0.07 10.00 3.00 38.59) = 18.906% kept T QB GLU- 114 - HA LEU 115 4.09 +/- 0.35 2.084% * 21.3387% (0.26 10.00 4.64 15.61) = 2.374% kept O HB3 ARG+ 54 - HA ARG+ 54 2.86 +/- 0.23 16.143% * 2.5667% (0.13 1.00 4.76 161.60) = 2.212% kept T HB2 LEU 115 - HA GLU- 114 5.64 +/- 0.24 0.261% * 0.1892% (0.23 10.00 0.02 15.61) = 0.003% HG3 PRO 58 - HA ARG+ 54 6.77 +/- 0.75 0.107% * 0.0387% (0.47 1.00 0.02 0.02) = 0.000% T HB2 LEU 115 - HA ARG+ 54 11.71 +/- 0.60 0.003% * 0.3876% (0.47 10.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA LEU 115 10.39 +/- 0.53 0.007% * 0.0690% (0.83 1.00 0.02 0.02) = 0.000% T QB GLU- 114 - HA ARG+ 54 14.41 +/- 0.63 0.001% * 0.1196% (0.14 10.00 0.02 0.02) = 0.000% HB2 LEU 67 - HA LEU 115 14.00 +/- 1.58 0.001% * 0.0554% (0.67 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA LEU 115 14.47 +/- 1.03 0.001% * 0.0364% (0.44 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA ARG+ 54 13.89 +/- 1.02 0.001% * 0.0204% (0.25 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA GLU- 114 13.71 +/- 0.55 0.001% * 0.0189% (0.23 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA LEU 115 16.66 +/- 2.52 0.001% * 0.0310% (0.37 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA LEU 115 14.56 +/- 0.81 0.001% * 0.0192% (0.23 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA LEU 115 17.87 +/- 0.64 0.000% * 0.0259% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 67 - HA ARG+ 54 19.40 +/- 1.26 0.000% * 0.0310% (0.37 1.00 0.02 0.02) = 0.000% HB2 LEU 67 - HA GLU- 114 17.76 +/- 1.81 0.000% * 0.0151% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA ARG+ 54 18.21 +/- 1.00 0.000% * 0.0145% (0.18 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 114 19.90 +/- 2.80 0.000% * 0.0085% (0.10 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA GLU- 114 19.18 +/- 1.03 0.000% * 0.0100% (0.12 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA GLU- 114 17.34 +/- 0.63 0.000% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA ARG+ 54 22.14 +/- 1.11 0.000% * 0.0174% (0.21 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA GLU- 114 22.46 +/- 0.66 0.000% * 0.0071% (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 = 0.31, support = 6.28, residual support = 230.5: O T HB3 LEU 115 - HA LEU 115 2.23 +/- 0.04 95.107% * 25.2077% (0.26 10.00 6.29 230.54) = 88.826% kept * O T HG LEU 115 - HA LEU 115 3.82 +/- 0.25 4.256% * 70.8443% (0.72 10.00 6.25 230.54) = 11.171% kept T HG LEU 115 - HA GLU- 114 6.50 +/- 0.76 0.213% * 0.1938% (0.20 10.00 0.02 15.61) = 0.002% T HB3 LEU 115 - HA GLU- 114 6.44 +/- 0.16 0.168% * 0.0690% (0.07 10.00 0.02 15.61) = 0.000% QB ALA 120 - HA LEU 115 7.47 +/- 0.28 0.070% * 0.0708% (0.72 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HA ARG+ 54 11.47 +/- 1.00 0.006% * 0.3972% (0.41 10.00 0.02 0.02) = 0.000% QB ALA 120 - HA GLU- 114 7.32 +/- 0.26 0.078% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HA LEU 115 14.30 +/- 0.58 0.001% * 0.8095% (0.83 10.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HA ARG+ 54 11.51 +/- 0.70 0.005% * 0.1413% (0.14 10.00 0.02 0.02) = 0.000% T HG LEU 40 - HA LEU 115 12.80 +/- 0.51 0.003% * 0.2521% (0.26 10.00 0.02 0.02) = 0.000% T HG LEU 67 - HA LEU 115 14.47 +/- 2.47 0.002% * 0.3358% (0.34 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA LEU 115 9.47 +/- 1.18 0.025% * 0.0182% (0.19 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA GLU- 114 8.71 +/- 1.62 0.055% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA ARG+ 54 12.10 +/- 1.28 0.005% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HA GLU- 114 17.17 +/- 0.60 0.000% * 0.2215% (0.23 10.00 0.02 0.02) = 0.000% T QG2 THR 26 - HA LEU 115 18.12 +/- 0.42 0.000% * 0.2786% (0.28 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LEU 115 14.75 +/- 0.77 0.001% * 0.0495% (0.51 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HA GLU- 114 15.65 +/- 0.44 0.001% * 0.0690% (0.07 10.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HA ARG+ 54 23.15 +/- 1.07 0.000% * 0.4539% (0.46 10.00 0.02 0.02) = 0.000% T HG LEU 67 - HA ARG+ 54 20.53 +/- 1.09 0.000% * 0.1883% (0.19 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LEU 115 14.88 +/- 0.46 0.001% * 0.0227% (0.23 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA ARG+ 54 16.97 +/- 0.54 0.000% * 0.0397% (0.41 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA ARG+ 54 14.52 +/- 0.92 0.001% * 0.0127% (0.13 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HA ARG+ 54 22.05 +/- 1.09 0.000% * 0.1413% (0.14 10.00 0.02 0.02) = 0.000% T QG2 THR 26 - HA GLU- 114 21.79 +/- 0.46 0.000% * 0.0762% (0.08 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HA ARG+ 54 17.18 +/- 0.76 0.000% * 0.0156% (0.16 1.00 0.02 0.02) = 0.000% HG LEU 67 - HA GLU- 114 17.89 +/- 2.90 0.001% * 0.0092% (0.09 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA GLU- 114 19.44 +/- 0.75 0.000% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA GLU- 114 19.11 +/- 0.55 0.000% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA ARG+ 54 22.69 +/- 1.13 0.000% * 0.0102% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.98 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 = 0.823, support = 6.15, residual support = 226.1: * T QD1 LEU 115 - HA LEU 115 3.97 +/- 0.20 91.506% * 78.0672% (0.84 10.00 6.19 230.54) = 97.936% kept T QD1 LEU 115 - HA GLU- 114 6.24 +/- 0.75 7.021% * 21.3596% (0.23 10.00 4.38 15.61) = 2.056% kept T QD1 LEU 115 - HA ARG+ 54 8.43 +/- 0.74 1.289% * 0.4377% (0.47 10.00 0.02 0.02) = 0.008% QG1 VAL 75 - HA LEU 115 13.39 +/- 1.01 0.074% * 0.0738% (0.79 1.00 0.02 0.02) = 0.000% QG1 VAL 75 - HA ARG+ 54 12.80 +/- 0.84 0.092% * 0.0414% (0.44 1.00 0.02 0.02) = 0.000% QG1 VAL 75 - HA GLU- 114 16.63 +/- 0.93 0.019% * 0.0202% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.22 A, kept. Peak 1461 (0.59, 4.12, 59.41 ppm): 21 chemical-shift based assignments, quality = 0.806, support = 7.43, residual support = 230.5: * T QD2 LEU 115 - HA LEU 115 2.99 +/- 0.29 91.681% * 98.3778% (0.81 10.00 7.43 230.54) = 99.988% kept T QD2 LEU 115 - HA GLU- 114 5.98 +/- 0.29 1.924% * 0.2692% (0.22 10.00 0.02 15.61) = 0.006% QD1 LEU 63 - HA LEU 115 5.08 +/- 0.36 4.581% * 0.0964% (0.79 1.00 0.02 0.02) = 0.005% QD2 LEU 63 - HA LEU 115 6.24 +/- 0.40 1.315% * 0.0383% (0.31 1.00 0.02 0.02) = 0.001% T QD2 LEU 115 - HA ARG+ 54 9.74 +/- 0.32 0.088% * 0.5516% (0.45 10.00 0.02 0.02) = 0.001% QD1 LEU 63 - HA GLU- 114 8.76 +/- 0.39 0.164% * 0.0264% (0.22 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HA LEU 115 11.42 +/- 0.57 0.039% * 0.0779% (0.64 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HA ARG+ 54 11.59 +/- 0.54 0.028% * 0.0541% (0.44 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HA GLU- 114 9.32 +/- 0.36 0.112% * 0.0105% (0.09 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HA LEU 115 14.22 +/- 0.58 0.010% * 0.0964% (0.79 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HA GLU- 114 12.39 +/- 0.45 0.021% * 0.0213% (0.17 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HA ARG+ 54 13.32 +/- 1.07 0.014% * 0.0215% (0.18 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 115 17.43 +/- 0.71 0.003% * 0.0964% (0.79 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA ARG+ 54 16.45 +/- 1.13 0.004% * 0.0541% (0.44 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HA ARG+ 54 16.26 +/- 0.52 0.004% * 0.0541% (0.44 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 115 16.59 +/- 0.49 0.004% * 0.0315% (0.26 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HA GLU- 114 17.69 +/- 0.66 0.003% * 0.0264% (0.22 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA ARG+ 54 17.47 +/- 0.86 0.003% * 0.0176% (0.14 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HA ARG+ 54 21.20 +/- 0.57 0.001% * 0.0437% (0.36 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA GLU- 114 20.67 +/- 0.67 0.001% * 0.0264% (0.22 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA GLU- 114 19.46 +/- 0.52 0.001% * 0.0086% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 1 structures by 0.13 A, kept. Peak 1462 (4.12, 1.98, 42.01 ppm): 9 chemical-shift based assignments, quality = 0.835, support = 6.18, residual support = 230.5: * O T HA LEU 115 - HB2 LEU 115 2.71 +/- 0.10 98.679% * 98.0930% (0.84 10.00 6.19 230.54) = 99.994% kept T HA GLU- 114 - HB2 LEU 115 5.64 +/- 0.24 1.302% * 0.4006% (0.34 10.00 0.02 15.61) = 0.005% T HA ARG+ 54 - HB2 LEU 115 11.71 +/- 0.60 0.017% * 1.0841% (0.92 10.00 0.02 0.02) = 0.000% HA ALA 124 - HB2 LEU 115 18.04 +/- 0.63 0.001% * 0.0981% (0.84 1.00 0.02 0.02) = 0.000% HA ALA 34 - HB2 LEU 115 21.83 +/- 0.88 0.000% * 0.0807% (0.69 1.00 0.02 0.02) = 0.000% HA ASN 28 - HB2 LEU 115 22.77 +/- 0.89 0.000% * 0.1019% (0.87 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 LEU 115 21.03 +/- 1.34 0.000% * 0.0572% (0.49 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 LEU 115 21.06 +/- 0.78 0.000% * 0.0483% (0.41 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB2 LEU 115 28.05 +/- 0.99 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 = 0.441, support = 6.12, residual support = 230.5: O T HB3 LEU 115 - HB2 LEU 115 1.75 +/- 0.00 90.068% * 25.8976% (0.31 10.00 6.11 230.54) = 76.356% kept * O T HG LEU 115 - HB2 LEU 115 2.56 +/- 0.19 9.924% * 72.7830% (0.87 10.00 6.17 230.54) = 23.644% kept QB ALA 120 - HB2 LEU 115 8.82 +/- 0.36 0.006% * 0.0728% (0.87 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HB2 LEU 115 16.57 +/- 0.88 0.000% * 0.8316% (0.99 10.00 0.02 0.02) = 0.000% T HG LEU 40 - HB2 LEU 115 15.09 +/- 0.93 0.000% * 0.2590% (0.31 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 115 11.88 +/- 1.23 0.001% * 0.0187% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 LEU 115 14.76 +/- 0.73 0.000% * 0.0509% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 67 - HB2 LEU 115 16.04 +/- 2.24 0.000% * 0.0345% (0.41 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 115 15.14 +/- 0.65 0.000% * 0.0233% (0.28 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 115 18.63 +/- 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 = 230.5: * O T QD1 LEU 115 - HB2 LEU 115 2.31 +/- 0.13 99.996% * 99.9055% (1.00 10.00 6.00 230.54) = 100.000% kept QG1 VAL 75 - HB2 LEU 115 13.51 +/- 1.01 0.004% * 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 = 230.5: * O T QD2 LEU 115 - HB2 LEU 115 3.07 +/- 0.34 98.016% * 99.5578% (0.97 10.00 7.24 230.54) = 99.998% kept QD1 LEU 63 - HB2 LEU 115 6.30 +/- 0.59 1.474% * 0.0976% (0.95 1.00 0.02 0.02) = 0.001% QD2 LEU 63 - HB2 LEU 115 7.65 +/- 0.71 0.481% * 0.0387% (0.38 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 LEU 115 13.60 +/- 0.72 0.014% * 0.0788% (0.76 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 LEU 115 15.16 +/- 0.87 0.007% * 0.0976% (0.95 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 115 17.72 +/- 0.81 0.003% * 0.0976% (0.95 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 115 17.11 +/- 0.68 0.004% * 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 = 0.716, support = 6.2, residual support = 226.2: * O T HA LEU 115 - HG LEU 115 3.82 +/- 0.25 92.955% * 69.7478% (0.72 10.00 6.25 230.54) = 97.988% kept T HA GLU- 114 - HG LEU 115 6.50 +/- 0.76 4.667% * 28.4836% (0.30 10.00 3.80 15.61) = 2.009% kept T HA ARG+ 54 - HG LEU 115 11.47 +/- 1.00 0.192% * 0.7708% (0.80 10.00 0.02 0.02) = 0.002% HA ALA 34 - HG LEU 40 8.20 +/- 0.62 1.093% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% T HA LEU 115 - HG LEU 40 12.80 +/- 0.51 0.070% * 0.2369% (0.25 10.00 0.02 0.02) = 0.000% HA1 GLY 101 - HG LEU 40 9.26 +/- 1.32 0.671% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG LEU 40 11.51 +/- 1.42 0.220% * 0.0237% (0.25 1.00 0.02 0.02) = 0.000% T HA GLU- 114 - HG LEU 40 15.65 +/- 0.44 0.021% * 0.0967% (0.10 10.00 0.02 0.02) = 0.000% HA ASN 28 - HG LEU 40 14.23 +/- 1.15 0.041% * 0.0246% (0.26 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG LEU 115 17.28 +/- 0.58 0.011% * 0.0697% (0.72 1.00 0.02 0.02) = 0.000% T HA ARG+ 54 - HG LEU 40 22.05 +/- 1.09 0.003% * 0.2618% (0.27 10.00 0.02 0.02) = 0.000% HA GLU- 36 - HG LEU 40 13.92 +/- 0.55 0.043% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HA ALA 34 - HG LEU 115 22.17 +/- 0.97 0.003% * 0.0574% (0.60 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG LEU 115 23.78 +/- 1.26 0.002% * 0.0724% (0.75 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HG LEU 115 22.07 +/- 1.41 0.003% * 0.0406% (0.42 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG LEU 115 22.52 +/- 1.18 0.003% * 0.0343% (0.36 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG LEU 40 22.66 +/- 1.29 0.002% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG LEU 115 28.53 +/- 0.99 0.001% * 0.0258% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.08 A, kept. Peak 1468 (1.98, 1.48, 26.92 ppm): 16 chemical-shift based assignments, quality = 0.867, support = 6.17, residual support = 230.5: * O T HB2 LEU 115 - HG LEU 115 2.56 +/- 0.19 98.389% * 98.2266% (0.87 10.00 6.17 230.54) = 99.999% kept T HB2 LEU 67 - HG LEU 40 8.67 +/- 2.40 0.258% * 0.2671% (0.24 10.00 0.02 0.02) = 0.001% QB GLU- 114 - HG LEU 115 5.99 +/- 0.59 1.030% * 0.0303% (0.27 1.00 0.02 15.61) = 0.000% HG3 PRO 58 - HG LEU 115 7.44 +/- 1.01 0.247% * 0.0980% (0.87 1.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HG LEU 115 14.82 +/- 1.61 0.004% * 0.7865% (0.69 10.00 0.02 0.02) = 0.000% T HB2 LEU 115 - HG LEU 40 15.09 +/- 0.93 0.003% * 0.3336% (0.29 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 40 11.29 +/- 2.06 0.027% * 0.0150% (0.13 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG LEU 115 12.14 +/- 1.13 0.010% * 0.0273% (0.24 1.00 0.02 0.02) = 0.000% HB VAL 18 - HG LEU 115 14.47 +/- 1.16 0.004% * 0.0517% (0.46 1.00 0.02 0.02) = 0.000% HB VAL 18 - HG LEU 40 12.89 +/- 1.91 0.009% * 0.0176% (0.16 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG LEU 40 12.54 +/- 1.14 0.011% * 0.0125% (0.11 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 115 17.14 +/- 2.05 0.002% * 0.0440% (0.39 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 40 13.88 +/- 0.62 0.004% * 0.0103% (0.09 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG LEU 115 18.79 +/- 1.39 0.001% * 0.0369% (0.33 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 40 18.99 +/- 0.54 0.001% * 0.0333% (0.29 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG LEU 40 24.01 +/- 0.91 0.000% * 0.0093% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 2.80 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 = 6.07, residual support = 230.5: * O T QD1 LEU 115 - HG LEU 115 2.11 +/- 0.02 99.995% * 99.5358% (0.87 10.00 6.07 230.54) = 100.000% kept T QD1 LEU 115 - HG LEU 40 13.44 +/- 0.57 0.002% * 0.3381% (0.29 10.00 0.02 0.02) = 0.000% QG1 VAL 75 - HG LEU 115 14.51 +/- 1.38 0.001% * 0.0942% (0.82 1.00 0.02 0.02) = 0.000% QG1 VAL 75 - HG LEU 40 13.47 +/- 1.62 0.002% * 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 = 7.27, residual support = 230.5: * O T QD2 LEU 115 - HG LEU 115 2.09 +/- 0.01 97.096% * 99.0740% (0.84 10.00 7.27 230.54) = 99.999% kept QD1 LEU 104 - HG LEU 40 4.57 +/- 0.89 2.297% * 0.0266% (0.23 1.00 0.02 0.02) = 0.001% QD1 LEU 63 - HG LEU 115 6.12 +/- 0.82 0.281% * 0.0971% (0.82 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HG LEU 115 7.18 +/- 0.99 0.127% * 0.0385% (0.33 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HG LEU 40 7.16 +/- 0.58 0.069% * 0.0330% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HG LEU 40 6.92 +/- 1.03 0.102% * 0.0131% (0.11 1.00 0.02 0.02) = 0.000% T QD2 LEU 115 - HG LEU 40 11.70 +/- 0.55 0.003% * 0.3365% (0.28 10.00 0.02 0.02) = 0.000% QD1 LEU 73 - HG LEU 40 9.03 +/- 1.04 0.019% * 0.0330% (0.28 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HG LEU 115 14.04 +/- 0.73 0.001% * 0.0785% (0.66 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HG LEU 115 15.70 +/- 1.02 0.001% * 0.0971% (0.82 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 40 15.53 +/- 1.12 0.001% * 0.0330% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 115 18.65 +/- 1.24 0.000% * 0.0971% (0.82 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG LEU 40 14.36 +/- 1.17 0.001% * 0.0108% (0.09 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG LEU 115 18.25 +/- 0.95 0.000% * 0.0317% (0.27 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 = 0.82, support = 6.13, residual support = 224.0: * T HA LEU 115 - QD1 LEU 115 3.97 +/- 0.20 91.615% * 70.2377% (0.84 10.00 6.19 230.54) = 96.948% kept T HA GLU- 114 - QD1 LEU 115 6.24 +/- 0.75 7.028% * 28.6837% (0.34 10.00 4.38 15.61) = 3.037% kept T HA ARG+ 54 - QD1 LEU 115 8.43 +/- 0.74 1.291% * 0.7762% (0.92 10.00 0.02 0.02) = 0.015% HA ALA 124 - QD1 LEU 115 15.25 +/- 0.62 0.029% * 0.0702% (0.84 1.00 0.02 0.02) = 0.000% HA ALA 34 - QD1 LEU 115 18.83 +/- 0.58 0.009% * 0.0578% (0.69 1.00 0.02 0.02) = 0.000% HA ASN 28 - QD1 LEU 115 19.80 +/- 0.73 0.006% * 0.0729% (0.87 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QD1 LEU 115 18.18 +/- 1.01 0.012% * 0.0346% (0.41 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QD1 LEU 115 18.89 +/- 1.21 0.009% * 0.0409% (0.49 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QD1 LEU 115 24.14 +/- 0.62 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 = 230.5: * O T HB2 LEU 115 - QD1 LEU 115 2.31 +/- 0.13 97.968% * 99.6279% (1.00 10.00 6.00 230.54) = 99.999% kept HG3 PRO 58 - QD1 LEU 115 5.30 +/- 0.77 0.946% * 0.0994% (1.00 1.00 0.02 0.02) = 0.001% QB GLU- 114 - QD1 LEU 115 5.47 +/- 0.74 1.040% * 0.0307% (0.31 1.00 0.02 15.61) = 0.000% HB3 ARG+ 54 - QD1 LEU 115 8.96 +/- 0.61 0.032% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB VAL 18 - QD1 LEU 115 11.79 +/- 1.02 0.007% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HB2 LEU 67 - QD1 LEU 115 12.71 +/- 1.16 0.004% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD1 LEU 115 14.74 +/- 1.63 0.002% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD1 LEU 115 15.49 +/- 0.84 0.001% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.60 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 = 0.805, support = 6.07, residual support = 230.5: * O T HG LEU 115 - QD1 LEU 115 2.11 +/- 0.02 73.869% * 72.7830% (0.87 10.00 6.07 230.54) = 88.845% kept O T HB3 LEU 115 - QD1 LEU 115 2.60 +/- 0.35 26.065% * 25.8976% (0.31 10.00 6.11 230.54) = 11.155% kept QB ALA 120 - QD1 LEU 115 7.58 +/- 0.85 0.051% * 0.0728% (0.87 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - QD1 LEU 115 14.55 +/- 0.55 0.001% * 0.8316% (0.99 10.00 0.02 0.02) = 0.000% T HG LEU 40 - QD1 LEU 115 13.44 +/- 0.57 0.001% * 0.2590% (0.31 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD1 LEU 115 12.01 +/- 0.98 0.002% * 0.0509% (0.61 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD1 LEU 115 11.17 +/- 1.29 0.005% * 0.0187% (0.22 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 115 11.43 +/- 0.62 0.003% * 0.0233% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD1 LEU 115 13.20 +/- 1.98 0.002% * 0.0345% (0.41 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 115 15.68 +/- 0.83 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 = 230.5: * O T QD2 LEU 115 - QD1 LEU 115 2.01 +/- 0.06 99.470% * 99.5578% (0.97 10.00 7.24 230.54) = 100.000% kept QD1 LEU 63 - QD1 LEU 115 5.42 +/- 0.55 0.361% * 0.0976% (0.95 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - QD1 LEU 115 6.45 +/- 0.82 0.164% * 0.0387% (0.38 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - QD1 LEU 115 13.03 +/- 0.78 0.002% * 0.0976% (0.95 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - QD1 LEU 115 12.42 +/- 0.50 0.002% * 0.0788% (0.76 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QD1 LEU 115 15.20 +/- 0.92 0.001% * 0.0976% (0.95 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QD1 LEU 115 14.97 +/- 0.80 0.001% * 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 = 7.43, residual support = 230.5: * T HA LEU 115 - QD2 LEU 115 2.99 +/- 0.29 97.759% * 98.0930% (0.81 10.00 7.43 230.54) = 99.990% kept T HA GLU- 114 - QD2 LEU 115 5.98 +/- 0.29 2.120% * 0.4006% (0.33 10.00 0.02 15.61) = 0.009% T HA ARG+ 54 - QD2 LEU 115 9.74 +/- 0.32 0.096% * 1.0841% (0.89 10.00 0.02 0.02) = 0.001% HA ALA 124 - QD2 LEU 115 13.07 +/- 0.62 0.015% * 0.0981% (0.81 1.00 0.02 0.02) = 0.000% HA ALA 34 - QD2 LEU 115 17.29 +/- 0.55 0.003% * 0.0807% (0.66 1.00 0.02 0.02) = 0.000% HA ASN 28 - QD2 LEU 115 19.12 +/- 0.63 0.002% * 0.1019% (0.84 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QD2 LEU 115 17.66 +/- 0.87 0.003% * 0.0572% (0.47 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QD2 LEU 115 18.91 +/- 0.47 0.002% * 0.0483% (0.40 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QD2 LEU 115 22.64 +/- 0.55 0.001% * 0.0362% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 1 structures by 0.14 A, kept. Peak 1478 (1.98, 0.59, 23.43 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 7.24, residual support = 230.5: * O T HB2 LEU 115 - QD2 LEU 115 3.07 +/- 0.34 94.490% * 99.6279% (0.97 10.00 7.24 230.54) = 99.996% kept HG3 PRO 58 - QD2 LEU 115 5.80 +/- 0.40 2.635% * 0.0994% (0.96 1.00 0.02 0.02) = 0.003% QB GLU- 114 - QD2 LEU 115 5.67 +/- 0.43 2.622% * 0.0307% (0.30 1.00 0.02 15.61) = 0.001% HB2 LEU 67 - QD2 LEU 115 10.82 +/- 1.26 0.078% * 0.0798% (0.77 1.00 0.02 0.02) = 0.000% HB VAL 18 - QD2 LEU 115 10.88 +/- 0.82 0.064% * 0.0524% (0.51 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD2 LEU 115 10.62 +/- 0.36 0.064% * 0.0277% (0.27 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD2 LEU 115 12.76 +/- 1.88 0.037% * 0.0447% (0.43 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD2 LEU 115 14.58 +/- 0.66 0.010% * 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 = 0.772, support = 7.28, residual support = 230.5: * O T HG LEU 115 - QD2 LEU 115 2.09 +/- 0.01 72.056% * 72.7830% (0.84 10.00 7.27 230.54) = 87.942% kept O T HB3 LEU 115 - QD2 LEU 115 2.50 +/- 0.29 27.767% * 25.8976% (0.30 10.00 7.31 230.54) = 12.058% kept QB ALA 120 - QD2 LEU 115 5.95 +/- 0.46 0.150% * 0.0728% (0.84 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - QD2 LEU 115 12.72 +/- 0.69 0.001% * 0.8316% (0.96 10.00 0.02 0.02) = 0.000% T HG LEU 40 - QD2 LEU 115 11.70 +/- 0.55 0.002% * 0.2590% (0.30 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD2 LEU 115 9.50 +/- 0.91 0.010% * 0.0187% (0.21 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD2 LEU 115 11.24 +/- 1.94 0.005% * 0.0345% (0.40 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 115 10.22 +/- 0.62 0.006% * 0.0233% (0.27 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD2 LEU 115 11.80 +/- 0.71 0.002% * 0.0509% (0.59 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD2 LEU 115 15.31 +/- 0.34 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 = 230.5: * O T QD1 LEU 115 - QD2 LEU 115 2.01 +/- 0.06 99.997% * 99.9055% (0.97 10.00 7.24 230.54) = 100.000% kept QG1 VAL 75 - QD2 LEU 115 11.92 +/- 0.86 0.003% * 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 = 122.7: * O T HB2 GLN 116 - HA GLN 116 2.84 +/- 0.09 99.727% * 98.6426% (1.00 10.00 5.31 122.71) = 100.000% kept HB2 PRO 58 - HA GLN 116 8.18 +/- 1.03 0.250% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HA GLN 116 11.67 +/- 0.58 0.022% * 0.0952% (0.97 1.00 0.02 0.02) = 0.000% T HB2 GLU- 100 - HA GLN 116 22.08 +/- 0.83 0.000% * 0.9669% (0.98 10.00 0.02 0.02) = 0.000% T QG GLN 32 - HA GLN 116 24.76 +/- 0.68 0.000% * 0.1952% (0.20 10.00 0.02 0.02) = 0.000% QG GLU- 79 - HA GLN 116 23.13 +/- 1.01 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.06 A, kept. Peak 1484 (2.54, 4.01, 60.31 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.18, residual support = 122.7: * O T HG2 GLN 116 - HA GLN 116 2.39 +/- 0.61 99.897% * 99.8732% (1.00 10.00 5.18 122.71) = 100.000% kept HB3 PHE 95 - HA GLN 116 9.20 +/- 0.38 0.103% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% HG2 GLU- 25 - HA GLN 116 30.84 +/- 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 0.07 A, kept. Peak 1485 (4.01, 2.37, 29.51 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 122.7: * O T HA GLN 116 - HB2 GLN 116 2.84 +/- 0.09 99.996% * 98.1197% (1.00 10.00 5.31 122.71) = 100.000% kept HA VAL 70 - HB2 GLN 116 18.40 +/- 0.87 0.001% * 0.0981% (1.00 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 GLN 116 18.42 +/- 0.92 0.001% * 0.0674% (0.69 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HB2 GLN 116 28.08 +/- 0.63 0.000% * 0.8511% (0.87 10.00 0.02 0.02) = 0.000% T HA GLU- 29 - HB2 GLN 116 29.72 +/- 0.61 0.000% * 0.7125% (0.73 10.00 0.02 0.02) = 0.000% HA1 GLY 16 - HB2 GLN 116 20.89 +/- 1.01 0.001% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 GLN 116 22.23 +/- 1.06 0.000% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HB2 GLN 116 26.25 +/- 0.80 0.000% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 GLN 116 29.36 +/- 0.86 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 = 5.74, residual support = 122.7: * O T HG2 GLN 116 - HB2 GLN 116 2.85 +/- 0.13 99.965% * 99.8732% (1.00 10.00 5.74 122.71) = 100.000% kept HB3 PHE 95 - HB2 GLN 116 10.87 +/- 0.34 0.035% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% HG2 GLU- 25 - HB2 GLN 116 32.75 +/- 0.64 0.000% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.35 A, kept. Peak 1488 (4.01, 2.54, 34.75 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.18, residual support = 122.7: * O T HA GLN 116 - HG2 GLN 116 2.39 +/- 0.61 99.995% * 99.5202% (1.00 10.00 5.18 122.71) = 100.000% kept HA VAL 70 - HG2 GLN 116 17.35 +/- 0.77 0.002% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG2 GLN 116 17.41 +/- 0.76 0.001% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HG2 GLN 116 19.34 +/- 0.80 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 GLN 116 27.30 +/- 0.55 0.000% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HG2 GLN 116 25.22 +/- 0.72 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HA SER 48 - HG2 GLN 116 22.61 +/- 1.11 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HG2 GLN 116 29.26 +/- 0.71 0.000% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG2 GLN 116 29.73 +/- 1.00 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 = 5.74, residual support = 122.7: * O T HB2 GLN 116 - HG2 GLN 116 2.85 +/- 0.13 99.646% * 99.6852% (1.00 10.00 5.74 122.71) = 100.000% kept HB2 PRO 58 - HG2 GLN 116 8.22 +/- 2.11 0.344% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HG2 GLN 116 13.58 +/- 0.57 0.010% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HG2 GLN 116 23.90 +/- 0.88 0.000% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HG2 GLN 116 24.27 +/- 1.44 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QG GLN 32 - HG2 GLN 116 26.40 +/- 0.75 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.36 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 = 1.74, residual support = 16.9: * O T QB SER 117 - HA SER 117 2.39 +/- 0.09 99.058% * 97.7831% (1.00 10.00 1.74 16.93) = 99.999% kept HA LYS+ 121 - HA SER 117 6.21 +/- 0.62 0.407% * 0.0938% (0.84 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA SER 117 5.75 +/- 0.22 0.530% * 0.0461% (0.41 1.00 0.02 6.37) = 0.000% HA PHE 60 - HA SER 117 12.82 +/- 0.44 0.004% * 0.0681% (0.61 1.00 0.02 0.02) = 0.000% T HA2 GLY 51 - HA SER 117 22.18 +/- 0.58 0.000% * 1.0066% (0.90 10.00 0.02 0.02) = 0.000% HB THR 94 - HA SER 117 16.78 +/- 0.34 0.001% * 0.0858% (0.76 1.00 0.02 0.02) = 0.000% T QB SER 48 - HA SER 117 24.78 +/- 0.52 0.000% * 0.7261% (0.65 10.00 0.02 0.02) = 0.000% T QB SER 85 - HA SER 117 26.26 +/- 0.51 0.000% * 0.1732% (0.15 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA SER 117 22.29 +/- 0.72 0.000% * 0.0173% (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 = 1.74, residual support = 16.9: * O T HA SER 117 - QB SER 117 2.39 +/- 0.09 99.953% * 99.0011% (1.00 10.00 1.74 16.93) = 100.000% kept T HA1 GLY 51 - QB SER 48 9.38 +/- 0.77 0.031% * 0.0456% (0.04 10.00 0.02 0.02) = 0.000% HA ASP- 62 - QB SER 117 13.78 +/- 0.36 0.003% * 0.0643% (0.57 1.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 117 14.15 +/- 0.34 0.002% * 0.0426% (0.38 1.00 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 117 18.72 +/- 0.73 0.000% * 0.1753% (0.15 10.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 48 12.39 +/- 0.67 0.006% * 0.0111% (0.10 1.00 0.02 0.02) = 0.000% HB THR 26 - QB SER 85 14.37 +/- 0.55 0.002% * 0.0140% (0.12 1.00 0.02 0.02) = 0.000% HB THR 26 - QB SER 48 16.10 +/- 0.73 0.001% * 0.0237% (0.21 1.00 0.02 0.02) = 0.000% T HA SER 117 - QB SER 48 24.78 +/- 0.52 0.000% * 0.2955% (0.26 10.00 0.02 0.02) = 0.000% T HA SER 117 - QB SER 85 26.26 +/- 0.51 0.000% * 0.1753% (0.15 10.00 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 85 19.49 +/- 0.98 0.000% * 0.0271% (0.02 10.00 0.02 0.02) = 0.000% HB THR 26 - QB SER 117 26.09 +/- 0.47 0.000% * 0.0910% (0.80 1.00 0.02 0.02) = 0.000% HA ASP- 62 - QB SER 48 19.94 +/- 0.70 0.000% * 0.0167% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 85 19.35 +/- 0.60 0.000% * 0.0066% (0.06 1.00 0.02 0.02) = 0.000% HA ASP- 62 - QB SER 85 25.49 +/- 0.38 0.000% * 0.0099% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.27 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 = 6.42, residual support = 254.5: * O T HB ILE 119 - HA ILE 119 3.01 +/- 0.02 99.896% * 99.2403% (0.87 10.00 6.42 254.53) = 100.000% kept HB3 PRO 68 - HA ILE 119 12.44 +/- 2.17 0.041% * 0.0916% (0.80 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA ILE 119 11.98 +/- 0.37 0.025% * 0.0557% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA ILE 119 13.48 +/- 0.33 0.012% * 0.0740% (0.65 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA ILE 119 17.45 +/- 0.55 0.003% * 0.0992% (0.87 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA ILE 119 14.52 +/- 0.30 0.008% * 0.0318% (0.28 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA ILE 119 17.87 +/- 0.82 0.002% * 0.1056% (0.92 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA ILE 119 16.00 +/- 0.66 0.005% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA ILE 119 16.39 +/- 1.08 0.004% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA ILE 119 19.46 +/- 0.91 0.001% * 0.1144% (1.00 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA ILE 119 18.13 +/- 0.89 0.002% * 0.0648% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA ILE 119 26.71 +/- 0.62 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 = 6.74, residual support = 254.5: * O T QG2 ILE 119 - HA ILE 119 2.48 +/- 0.11 97.708% * 99.7168% (1.00 10.00 6.74 254.53) = 100.000% kept QD1 LEU 67 - HA ILE 119 6.63 +/- 2.78 2.151% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HA ILE 119 7.84 +/- 0.57 0.110% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HA ILE 119 12.59 +/- 0.85 0.006% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HA ILE 119 12.49 +/- 0.59 0.006% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HA ILE 119 10.77 +/- 0.41 0.015% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA ILE 119 15.57 +/- 1.24 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 = 6.58, residual support = 254.5: * O T HG12 ILE 119 - HA ILE 119 3.20 +/- 0.34 98.860% * 99.4466% (1.00 10.00 6.58 254.53) = 100.000% kept HB2 ASP- 105 - HA ILE 119 7.17 +/- 0.43 0.974% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA ILE 119 10.80 +/- 0.94 0.084% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA ILE 119 11.23 +/- 0.55 0.065% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HA ILE 119 16.26 +/- 1.31 0.008% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA ILE 119 18.98 +/- 1.07 0.003% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA ILE 119 19.72 +/- 1.01 0.002% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA ILE 119 21.57 +/- 0.84 0.001% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ILE 119 23.41 +/- 0.58 0.001% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA ILE 119 21.40 +/- 1.02 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB MET 11 - HA ILE 119 25.36 +/- 2.77 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.01 A, kept. Peak 1501 (1.12, 3.69, 66.88 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 254.5: * O T HG13 ILE 119 - HA ILE 119 2.54 +/- 0.37 97.718% * 99.6771% (1.00 10.00 5.98 254.53) = 100.000% kept QG1 VAL 107 - HA ILE 119 5.43 +/- 0.34 1.704% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HA ILE 119 7.45 +/- 0.17 0.221% * 0.0308% (0.31 1.00 0.02 0.98) = 0.000% QG2 VAL 107 - HA ILE 119 6.95 +/- 0.27 0.324% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA ILE 119 10.70 +/- 1.24 0.029% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 20 - HA ILE 119 16.14 +/- 0.54 0.002% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA ILE 119 18.34 +/- 1.07 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HA ILE 119 20.65 +/- 1.15 0.000% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.03 A, kept. Peak 1502 (1.02, 3.69, 66.88 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.82, residual support = 254.5: * T QD1 ILE 119 - HA ILE 119 3.30 +/- 0.69 99.549% * 99.2846% (0.97 10.00 5.82 254.53) = 100.000% kept HB2 LEU 104 - HA ILE 119 9.20 +/- 0.42 0.340% * 0.0747% (0.73 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HA ILE 119 11.09 +/- 0.32 0.102% * 0.0582% (0.57 1.00 0.02 0.02) = 0.000% T HB VAL 75 - HA ILE 119 16.65 +/- 0.93 0.009% * 0.5824% (0.57 10.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 2 structures by 0.34 A, kept. Peak 1503 (3.69, 2.03, 38.31 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 6.4, residual support = 250.3: * O T HA ILE 119 - HB ILE 119 3.01 +/- 0.02 97.929% * 50.8167% (0.87 10.00 6.42 254.53) = 98.009% kept T HA THR 118 - HB ILE 119 5.73 +/- 0.09 2.061% * 49.0416% (0.84 10.00 5.12 41.86) = 1.991% kept HA2 GLY 109 - HB ILE 119 14.61 +/- 0.72 0.008% * 0.0369% (0.63 1.00 0.02 0.02) = 0.000% HA ALA 84 - HB ILE 119 22.21 +/- 0.80 0.001% * 0.0456% (0.78 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HB ILE 119 24.85 +/- 0.89 0.000% * 0.0504% (0.86 1.00 0.02 0.02) = 0.000% HA VAL 75 - HB ILE 119 19.64 +/- 0.79 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 = 254.5: * O T QG2 ILE 119 - HB ILE 119 2.11 +/- 0.02 99.880% * 99.7168% (0.87 10.00 6.31 254.53) = 100.000% kept QD1 LEU 67 - HB ILE 119 8.25 +/- 2.57 0.107% * 0.0197% (0.17 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HB ILE 119 10.33 +/- 0.56 0.008% * 0.0175% (0.15 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HB ILE 119 14.50 +/- 0.83 0.001% * 0.0943% (0.82 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB ILE 119 14.52 +/- 0.66 0.001% * 0.0865% (0.75 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HB ILE 119 12.66 +/- 0.41 0.002% * 0.0277% (0.24 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB ILE 119 16.42 +/- 1.52 0.001% * 0.0374% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 2.72 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 = 5.9, residual support = 254.5: * O T HG12 ILE 119 - HB ILE 119 2.34 +/- 0.10 99.954% * 99.4466% (0.87 10.00 5.90 254.53) = 100.000% kept HB2 ASP- 105 - HB ILE 119 8.97 +/- 0.41 0.034% * 0.0307% (0.27 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB ILE 119 12.58 +/- 1.06 0.005% * 0.0760% (0.66 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB ILE 119 12.59 +/- 0.63 0.005% * 0.0643% (0.56 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB ILE 119 17.88 +/- 1.18 0.001% * 0.0523% (0.46 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB ILE 119 18.96 +/- 1.34 0.000% * 0.0683% (0.60 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB ILE 119 21.06 +/- 0.92 0.000% * 0.0683% (0.60 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB ILE 119 22.36 +/- 0.82 0.000% * 0.0831% (0.72 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB ILE 119 25.78 +/- 0.65 0.000% * 0.0796% (0.69 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB ILE 119 22.31 +/- 1.27 0.000% * 0.0153% (0.13 1.00 0.02 0.02) = 0.000% QB MET 11 - HB ILE 119 26.68 +/- 2.92 0.000% * 0.0153% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.03 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 = 5.58, residual support = 254.5: * O T HG13 ILE 119 - HB ILE 119 2.95 +/- 0.10 96.702% * 99.4020% (0.87 10.00 5.58 254.53) = 99.995% kept T QG1 VAL 107 - HB ILE 119 5.80 +/- 0.51 2.098% * 0.1534% (0.13 10.00 0.02 0.02) = 0.003% T QG2 VAL 107 - HB ILE 119 6.94 +/- 0.55 0.701% * 0.1534% (0.13 10.00 0.02 0.02) = 0.001% HD3 LYS+ 112 - HB ILE 119 8.28 +/- 1.18 0.308% * 0.0523% (0.46 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HB ILE 119 8.43 +/- 0.27 0.186% * 0.0307% (0.27 1.00 0.02 0.98) = 0.000% QB ALA 20 - HB ILE 119 17.11 +/- 0.70 0.003% * 0.0683% (0.60 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB ILE 119 21.10 +/- 1.04 0.001% * 0.0992% (0.87 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HB ILE 119 22.32 +/- 1.26 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 = 254.5: * O T QD1 ILE 119 - HB ILE 119 2.61 +/- 0.27 99.973% * 99.2846% (0.84 10.00 5.44 254.53) = 100.000% kept T QG2 VAL 108 - HB ILE 119 11.83 +/- 0.50 0.013% * 0.5824% (0.49 10.00 0.02 0.02) = 0.000% HB2 LEU 104 - HB ILE 119 11.90 +/- 0.36 0.013% * 0.0747% (0.63 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB ILE 119 18.21 +/- 1.02 0.001% * 0.0582% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.03 A, kept. Peak 1509 (3.69, 0.96, 17.56 ppm): 6 chemical-shift based assignments, quality = 0.995, support = 6.71, residual support = 253.4: * O T HA ILE 119 - QG2 ILE 119 2.48 +/- 0.11 99.517% * 50.8167% (1.00 10.00 6.74 254.53) = 99.540% kept T HA THR 118 - QG2 ILE 119 6.08 +/- 0.04 0.477% * 49.0416% (0.97 10.00 4.97 41.86) = 0.460% HA2 GLY 109 - QG2 ILE 119 13.68 +/- 0.40 0.004% * 0.0369% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 84 - QG2 ILE 119 18.87 +/- 0.51 0.001% * 0.0456% (0.90 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QG2 ILE 119 21.22 +/- 0.70 0.000% * 0.0504% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 75 - QG2 ILE 119 15.98 +/- 0.57 0.001% * 0.0089% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.14 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 = 254.5: * O T HB ILE 119 - QG2 ILE 119 2.11 +/- 0.02 99.958% * 99.2403% (0.87 10.00 6.31 254.53) = 100.000% kept HB3 PRO 68 - QG2 ILE 119 9.61 +/- 1.88 0.026% * 0.0916% (0.80 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - QG2 ILE 119 10.86 +/- 0.34 0.006% * 0.0557% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 108 - QG2 ILE 119 13.09 +/- 0.25 0.002% * 0.0740% (0.65 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QG2 ILE 119 12.52 +/- 0.56 0.002% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QG2 ILE 119 13.31 +/- 0.70 0.002% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - QG2 ILE 119 14.38 +/- 0.92 0.001% * 0.0648% (0.57 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - QG2 ILE 119 12.66 +/- 0.29 0.002% * 0.0318% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QG2 ILE 119 15.48 +/- 0.62 0.001% * 0.0992% (0.87 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QG2 ILE 119 16.69 +/- 0.79 0.000% * 0.1056% (0.92 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG2 ILE 119 16.97 +/- 0.86 0.000% * 0.1144% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QG2 ILE 119 23.33 +/- 0.67 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 = 6.21, residual support = 254.5: * O T HG12 ILE 119 - QG2 ILE 119 3.16 +/- 0.08 99.384% * 99.4466% (1.00 10.00 6.21 254.53) = 100.000% kept HB3 PHE 72 - QG2 ILE 119 9.17 +/- 0.77 0.200% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QG2 ILE 119 8.45 +/- 0.33 0.278% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - QG2 ILE 119 10.10 +/- 0.52 0.099% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QG GLU- 15 - QG2 ILE 119 13.31 +/- 0.99 0.020% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% QG GLU- 14 - QG2 ILE 119 16.05 +/- 0.79 0.006% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QG2 ILE 119 16.83 +/- 1.10 0.005% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% QG GLN 90 - QG2 ILE 119 19.23 +/- 0.66 0.002% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QG2 ILE 119 20.48 +/- 0.61 0.001% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QG2 ILE 119 18.39 +/- 0.99 0.003% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB MET 11 - QG2 ILE 119 20.67 +/- 2.49 0.002% * 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 = 5.88, residual support = 254.5: * O T HG13 ILE 119 - QG2 ILE 119 2.56 +/- 0.25 98.752% * 99.6771% (1.00 10.00 5.88 254.53) = 100.000% kept QG1 VAL 107 - QG2 ILE 119 6.08 +/- 0.27 0.630% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - QG2 ILE 119 8.05 +/- 1.02 0.169% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QG2 ILE 119 6.89 +/- 0.24 0.307% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QG2 ILE 119 7.87 +/- 0.11 0.134% * 0.0308% (0.31 1.00 0.02 0.98) = 0.000% QB ALA 20 - QG2 ILE 119 13.44 +/- 0.53 0.006% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QG2 ILE 119 16.93 +/- 1.03 0.002% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - QG2 ILE 119 18.35 +/- 0.83 0.001% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.01 A, kept. Peak 1514 (1.02, 0.96, 17.56 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.75, residual support = 254.5: * T QD1 ILE 119 - QG2 ILE 119 1.94 +/- 0.31 99.984% * 99.8078% (0.97 10.00 5.75 254.53) = 100.000% kept HB2 LEU 104 - QG2 ILE 119 10.00 +/- 0.36 0.009% * 0.0751% (0.73 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QG2 ILE 119 10.87 +/- 0.26 0.006% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 75 - QG2 ILE 119 14.98 +/- 0.75 0.001% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.04 A, kept. Peak 1515 (3.69, 2.26, 30.83 ppm): 6 chemical-shift based assignments, quality = 0.999, support = 6.54, residual support = 247.6: * O T HA ILE 119 - HG12 ILE 119 3.20 +/- 0.34 96.603% * 50.8167% (1.00 10.00 6.58 254.53) = 96.747% kept T HA THR 118 - HG12 ILE 119 5.70 +/- 0.21 3.365% * 49.0416% (0.97 10.00 5.45 41.86) = 3.253% kept HA2 GLY 109 - HG12 ILE 119 12.85 +/- 0.47 0.026% * 0.0369% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 84 - HG12 ILE 119 20.07 +/- 1.00 0.002% * 0.0456% (0.90 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HG12 ILE 119 22.80 +/- 0.79 0.001% * 0.0504% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 75 - HG12 ILE 119 17.68 +/- 1.01 0.004% * 0.0089% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.02 A, kept. Peak 1516 (2.03, 2.26, 30.83 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 5.9, residual support = 254.5: * O T HB ILE 119 - HG12 ILE 119 2.34 +/- 0.10 99.962% * 98.6651% (0.87 10.00 5.90 254.53) = 100.000% kept HB2 LYS+ 111 - HG12 ILE 119 9.67 +/- 0.32 0.021% * 0.0554% (0.49 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HG12 ILE 119 15.33 +/- 0.86 0.001% * 0.6440% (0.57 10.00 0.02 0.02) = 0.000% HB VAL 108 - HG12 ILE 119 12.39 +/- 0.55 0.005% * 0.0736% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG12 ILE 119 14.40 +/- 1.86 0.003% * 0.0911% (0.80 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG12 ILE 119 12.40 +/- 0.47 0.005% * 0.0316% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG12 ILE 119 16.19 +/- 0.74 0.001% * 0.0468% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG12 ILE 119 18.63 +/- 0.89 0.000% * 0.0987% (0.87 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG12 ILE 119 17.68 +/- 1.06 0.001% * 0.0468% (0.41 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HG12 ILE 119 20.47 +/- 1.24 0.000% * 0.1137% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG12 ILE 119 20.51 +/- 1.01 0.000% * 0.1050% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG12 ILE 119 27.27 +/- 1.10 0.000% * 0.0284% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.01 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 = 6.21, residual support = 254.5: * O T QG2 ILE 119 - HG12 ILE 119 3.16 +/- 0.08 98.925% * 99.7168% (1.00 10.00 6.21 254.53) = 100.000% kept QD1 LEU 67 - HG12 ILE 119 8.41 +/- 2.47 0.875% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HG12 ILE 119 10.01 +/- 0.75 0.112% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HG12 ILE 119 13.41 +/- 0.86 0.018% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HG12 ILE 119 13.94 +/- 0.84 0.015% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG12 ILE 119 11.79 +/- 0.60 0.040% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG12 ILE 119 14.61 +/- 1.58 0.015% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.25 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 = 5.56, residual support = 254.5: * O T HG13 ILE 119 - HG12 ILE 119 1.75 +/- 0.00 99.337% * 99.6771% (1.00 10.00 5.56 254.53) = 100.000% kept QG1 VAL 107 - HG12 ILE 119 4.44 +/- 0.44 0.470% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HG12 ILE 119 5.25 +/- 0.42 0.159% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HG12 ILE 119 7.72 +/- 1.44 0.029% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HG12 ILE 119 9.24 +/- 0.44 0.005% * 0.0308% (0.31 1.00 0.02 0.98) = 0.000% QB ALA 20 - HG12 ILE 119 15.81 +/- 0.82 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HG12 ILE 119 19.84 +/- 1.13 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HG12 ILE 119 20.72 +/- 1.51 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 = 5.45, residual support = 254.5: * O T QD1 ILE 119 - HG12 ILE 119 2.15 +/- 0.01 99.986% * 99.8078% (0.97 10.00 5.45 254.53) = 100.000% kept QG2 VAL 108 - HG12 ILE 119 10.29 +/- 0.52 0.009% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HG12 ILE 119 11.46 +/- 0.76 0.005% * 0.0751% (0.73 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG12 ILE 119 16.19 +/- 1.21 0.001% * 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 = 0.994, support = 5.95, residual support = 253.0: * O T HA ILE 119 - HG13 ILE 119 2.54 +/- 0.37 99.386% * 50.8167% (1.00 10.00 5.98 254.53) = 99.415% kept T HA THR 118 - HG13 ILE 119 6.16 +/- 0.62 0.606% * 49.0416% (0.97 10.00 4.65 41.86) = 0.585% HA2 GLY 109 - HG13 ILE 119 13.79 +/- 0.48 0.005% * 0.0369% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 84 - HG13 ILE 119 19.83 +/- 0.74 0.001% * 0.0456% (0.90 1.00 0.02 0.02) = 0.000% HA VAL 75 - HG13 ILE 119 16.93 +/- 0.80 0.001% * 0.0089% (0.18 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HG13 ILE 119 23.08 +/- 0.72 0.000% * 0.0504% (0.99 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 = 5.58, residual support = 254.5: * O T HB ILE 119 - HG13 ILE 119 2.95 +/- 0.10 99.885% * 99.2403% (0.87 10.00 5.58 254.53) = 100.000% kept HB2 LYS+ 111 - HG13 ILE 119 11.02 +/- 0.61 0.039% * 0.0557% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG13 ILE 119 13.02 +/- 1.75 0.022% * 0.0916% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG13 ILE 119 12.90 +/- 0.49 0.015% * 0.0740% (0.65 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG13 ILE 119 12.62 +/- 0.31 0.017% * 0.0318% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG13 ILE 119 14.89 +/- 0.88 0.007% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG13 ILE 119 15.81 +/- 0.88 0.005% * 0.0648% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG13 ILE 119 17.28 +/- 0.86 0.003% * 0.0992% (0.87 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG13 ILE 119 16.29 +/- 1.16 0.004% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HG13 ILE 119 19.12 +/- 1.22 0.002% * 0.1144% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG13 ILE 119 19.44 +/- 0.88 0.001% * 0.1056% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG13 ILE 119 26.19 +/- 0.93 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 = 5.88, residual support = 254.5: * O T QG2 ILE 119 - HG13 ILE 119 2.56 +/- 0.25 98.931% * 99.7168% (1.00 10.00 5.88 254.53) = 100.000% kept QD1 LEU 67 - HG13 ILE 119 7.16 +/- 2.51 0.975% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HG13 ILE 119 9.13 +/- 0.69 0.059% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HG13 ILE 119 13.16 +/- 0.89 0.008% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HG13 ILE 119 12.67 +/- 0.81 0.008% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG13 ILE 119 11.63 +/- 0.52 0.014% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG13 ILE 119 13.86 +/- 1.48 0.005% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.05 A, kept. Peak 1524 (2.26, 1.12, 30.83 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.56, residual support = 254.5: * O T HG12 ILE 119 - HG13 ILE 119 1.75 +/- 0.00 99.982% * 99.4466% (1.00 10.00 5.56 254.53) = 100.000% kept HB3 PHE 72 - HG13 ILE 119 10.11 +/- 1.32 0.004% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HG13 ILE 119 8.29 +/- 0.59 0.010% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG13 ILE 119 9.87 +/- 0.72 0.003% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HG13 ILE 119 16.21 +/- 1.29 0.000% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HG13 ILE 119 17.47 +/- 1.35 0.000% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HG13 ILE 119 19.18 +/- 1.10 0.000% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% QG GLN 90 - HG13 ILE 119 20.48 +/- 0.82 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HG13 ILE 119 23.16 +/- 0.91 0.000% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HG13 ILE 119 19.77 +/- 1.17 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB MET 11 - HG13 ILE 119 25.06 +/- 2.65 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 = 5.13, residual support = 254.5: * O T QD1 ILE 119 - HG13 ILE 119 2.15 +/- 0.01 99.986% * 99.8078% (0.97 10.00 5.13 254.53) = 100.000% kept HB2 LEU 104 - HG13 ILE 119 10.87 +/- 0.74 0.006% * 0.0751% (0.73 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HG13 ILE 119 10.66 +/- 0.42 0.007% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG13 ILE 119 15.54 +/- 0.98 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 = 5.79, residual support = 253.2: * T HA ILE 119 - QD1 ILE 119 3.30 +/- 0.69 97.520% * 81.6985% (0.97 10.00 5.82 254.53) = 99.470% kept HA THR 118 - QD1 ILE 119 6.22 +/- 0.81 2.364% * 17.9449% (0.93 1.00 4.55 41.86) = 0.530% HA2 GLY 109 - QD1 ILE 119 11.47 +/- 0.48 0.080% * 0.0593% (0.70 1.00 0.02 0.02) = 0.000% T HA VAL 75 - QD1 ILE 119 14.17 +/- 0.68 0.024% * 0.1431% (0.17 10.00 0.02 0.02) = 0.000% HA ALA 84 - QD1 ILE 119 16.88 +/- 0.66 0.008% * 0.0733% (0.87 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QD1 ILE 119 18.65 +/- 0.71 0.005% * 0.0810% (0.96 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 = 254.5: * O T HB ILE 119 - QD1 ILE 119 2.61 +/- 0.27 99.801% * 98.5836% (0.84 10.00 5.44 254.53) = 100.000% kept T HB VAL 108 - QD1 ILE 119 11.19 +/- 0.67 0.025% * 0.7352% (0.62 10.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - QD1 ILE 119 9.09 +/- 0.39 0.069% * 0.0553% (0.47 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD1 ILE 119 11.08 +/- 1.41 0.033% * 0.0910% (0.77 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - QD1 ILE 119 10.09 +/- 0.32 0.034% * 0.0316% (0.27 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - QD1 ILE 119 12.06 +/- 1.02 0.012% * 0.0643% (0.55 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD1 ILE 119 12.08 +/- 0.63 0.012% * 0.0467% (0.40 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QD1 ILE 119 14.95 +/- 0.71 0.004% * 0.0986% (0.84 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QD1 ILE 119 13.75 +/- 0.67 0.005% * 0.0467% (0.40 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QD1 ILE 119 16.36 +/- 0.91 0.002% * 0.1137% (0.97 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QD1 ILE 119 17.44 +/- 1.26 0.002% * 0.1049% (0.89 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD1 ILE 119 22.22 +/- 0.75 0.000% * 0.0283% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.02 A, kept. Peak 1529 (0.96, 1.02, 16.06 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.75, residual support = 254.5: * T QG2 ILE 119 - QD1 ILE 119 1.94 +/- 0.31 99.326% * 99.7168% (0.97 10.00 5.75 254.53) = 100.000% kept QD1 LEU 67 - QD1 ILE 119 6.40 +/- 1.69 0.559% * 0.0197% (0.19 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - QD1 ILE 119 8.66 +/- 0.94 0.077% * 0.0175% (0.17 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - QD1 ILE 119 11.90 +/- 1.19 0.010% * 0.0943% (0.91 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - QD1 ILE 119 11.04 +/- 0.71 0.007% * 0.0865% (0.84 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QD1 ILE 119 10.71 +/- 0.96 0.017% * 0.0277% (0.27 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - QD1 ILE 119 11.23 +/- 1.24 0.005% * 0.0374% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.04 A, kept. Peak 1530 (2.26, 1.02, 16.06 ppm): 11 chemical-shift based assignments, quality = 0.965, support = 5.45, residual support = 254.5: * O T HG12 ILE 119 - QD1 ILE 119 2.15 +/- 0.01 99.853% * 99.4466% (0.97 10.00 5.45 254.53) = 100.000% kept HB3 PHE 72 - QD1 ILE 119 8.59 +/- 1.05 0.035% * 0.0760% (0.74 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QD1 ILE 119 8.10 +/- 1.07 0.075% * 0.0307% (0.30 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - QD1 ILE 119 8.32 +/- 0.47 0.032% * 0.0643% (0.62 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QD1 ILE 119 14.32 +/- 1.02 0.001% * 0.0683% (0.66 1.00 0.02 0.02) = 0.000% QG GLU- 15 - QD1 ILE 119 13.70 +/- 0.92 0.002% * 0.0523% (0.51 1.00 0.02 0.02) = 0.000% QG GLU- 14 - QD1 ILE 119 15.97 +/- 0.78 0.001% * 0.0683% (0.66 1.00 0.02 0.02) = 0.000% QG GLN 90 - QD1 ILE 119 17.20 +/- 0.75 0.000% * 0.0831% (0.81 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QD1 ILE 119 19.79 +/- 0.66 0.000% * 0.0796% (0.77 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QD1 ILE 119 16.26 +/- 1.07 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB MET 11 - QD1 ILE 119 20.97 +/- 2.23 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 = 5.13, residual support = 254.5: * O T HG13 ILE 119 - QD1 ILE 119 2.15 +/- 0.01 96.902% * 99.6771% (0.97 10.00 5.13 254.53) = 99.999% kept QG1 VAL 107 - QD1 ILE 119 4.78 +/- 0.75 2.138% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - QD1 ILE 119 6.47 +/- 1.34 0.267% * 0.0524% (0.51 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QD1 ILE 119 5.04 +/- 0.41 0.668% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD1 ILE 119 8.97 +/- 0.68 0.021% * 0.0308% (0.30 1.00 0.02 0.98) = 0.000% QB ALA 20 - QD1 ILE 119 12.26 +/- 0.61 0.003% * 0.0685% (0.66 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QD1 ILE 119 16.48 +/- 1.13 0.001% * 0.0995% (0.96 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - QD1 ILE 119 17.09 +/- 0.97 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 = 2.36, residual support = 12.2: * O T QB ALA 120 - HA ALA 120 2.13 +/- 0.01 99.885% * 99.2082% (0.95 10.00 2.36 12.22) = 100.000% kept T HD2 LYS+ 121 - HA ALA 120 7.52 +/- 0.83 0.064% * 0.1618% (0.15 10.00 0.02 2.56) = 0.000% HG LEU 67 - HA ALA 120 10.51 +/- 3.43 0.027% * 0.0552% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 115 - HA ALA 120 10.22 +/- 0.59 0.009% * 0.0992% (0.95 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA ALA 120 12.31 +/- 0.71 0.003% * 0.1046% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HA ALA 120 10.63 +/- 0.40 0.007% * 0.0431% (0.41 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA ALA 120 14.07 +/- 0.90 0.001% * 0.2075% (0.20 10.00 0.02 0.02) = 0.000% HG LEU 40 - HA ALA 120 11.76 +/- 0.80 0.004% * 0.0431% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA ALA 120 19.27 +/- 0.76 0.000% * 0.0510% (0.49 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA ALA 120 21.14 +/- 0.49 0.000% * 0.0262% (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 = 0.941, support = 2.35, residual support = 12.2: * O T HA ALA 120 - QB ALA 120 2.13 +/- 0.01 96.377% * 84.6286% (0.95 10.00 2.36 12.22) = 99.528% kept HA LYS+ 121 - QB ALA 120 3.88 +/- 0.04 2.590% * 14.9069% (0.72 1.00 4.61 2.56) = 0.471% QB SER 117 - QB ALA 120 4.58 +/- 0.24 1.029% * 0.0348% (0.39 1.00 0.02 6.37) = 0.000% HA LYS+ 65 - QB ALA 120 12.95 +/- 0.54 0.002% * 0.0647% (0.72 1.00 0.02 0.02) = 0.000% HB THR 94 - QB ALA 120 15.82 +/- 0.29 0.001% * 0.0707% (0.79 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QB ALA 120 16.84 +/- 0.82 0.000% * 0.0707% (0.79 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QB ALA 120 20.33 +/- 0.66 0.000% * 0.0581% (0.65 1.00 0.02 0.02) = 0.000% QB SER 48 - QB ALA 120 22.00 +/- 0.58 0.000% * 0.0781% (0.87 1.00 0.02 0.02) = 0.000% QB SER 85 - QB ALA 120 23.33 +/- 0.39 0.000% * 0.0707% (0.79 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QB ALA 120 18.79 +/- 0.62 0.000% * 0.0167% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 2.60 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 = 0.945, support = 8.11, residual support = 305.5: * O T HB2 LYS+ 121 - HA LYS+ 121 2.87 +/- 0.05 49.162% * 91.1605% (1.00 10.00 8.32 314.59) = 94.116% kept T QD LYS+ 65 - HA LYS+ 65 2.92 +/- 0.60 48.988% * 5.7090% (0.06 10.00 4.75 160.99) = 5.873% kept T HB2 LEU 123 - HA LYS+ 121 5.09 +/- 0.47 1.807% * 0.2814% (0.31 10.00 0.02 2.36) = 0.011% T QD LYS+ 102 - HA LYS+ 121 14.63 +/- 1.25 0.004% * 0.4796% (0.53 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 121 16.88 +/- 0.70 0.001% * 0.9096% (1.00 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 121 17.93 +/- 0.87 0.001% * 0.8176% (0.90 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 121 16.43 +/- 0.89 0.001% * 0.2535% (0.28 10.00 0.02 0.02) = 0.000% T HB2 LEU 123 - HA LYS+ 65 13.60 +/- 0.83 0.005% * 0.0177% (0.02 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HA LYS+ 65 16.51 +/- 0.68 0.001% * 0.0572% (0.06 10.00 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 121 16.83 +/- 0.23 0.001% * 0.0281% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 65 10.79 +/- 0.39 0.017% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 65 12.40 +/- 1.09 0.009% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 65 19.61 +/- 1.09 0.001% * 0.0513% (0.06 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 121 19.73 +/- 0.87 0.000% * 0.0553% (0.61 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 121 20.73 +/- 0.38 0.000% * 0.0311% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 121 25.04 +/- 1.33 0.000% * 0.0894% (0.98 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 65 22.83 +/- 1.15 0.000% * 0.0301% (0.03 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 65 24.20 +/- 0.46 0.000% * 0.0159% (0.02 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 65 19.43 +/- 0.78 0.001% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 65 22.95 +/- 0.56 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 = 7.28, residual support = 314.6: * O T HG2 LYS+ 121 - HA LYS+ 121 2.36 +/- 0.57 99.817% * 99.6412% (1.00 10.00 7.28 314.59) = 100.000% kept QG2 VAL 107 - HA LYS+ 121 10.31 +/- 0.25 0.035% * 0.0920% (0.92 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA LYS+ 121 8.65 +/- 0.33 0.098% * 0.0308% (0.31 1.00 0.02 0.98) = 0.000% HG13 ILE 103 - HA LYS+ 121 14.22 +/- 0.56 0.005% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 20 - HA LYS+ 65 11.70 +/- 0.49 0.015% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 121 - HA LYS+ 65 18.63 +/- 0.66 0.001% * 0.0625% (0.06 10.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA LYS+ 65 11.18 +/- 0.72 0.022% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% QB ALA 20 - HA LYS+ 121 21.00 +/- 0.57 0.000% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HA LYS+ 65 14.13 +/- 0.23 0.005% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA LYS+ 121 20.89 +/- 1.16 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HA LYS+ 65 21.20 +/- 0.69 0.000% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA LYS+ 65 19.77 +/- 0.90 0.001% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.02 A, kept. Peak 1540 (0.80, 3.94, 58.66 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.69, residual support = 314.6: * O T HG3 LYS+ 121 - HA LYS+ 121 3.03 +/- 0.56 98.731% * 99.4380% (1.00 10.00 6.69 314.59) = 99.999% kept QD2 LEU 123 - HA LYS+ 121 7.00 +/- 0.27 0.891% * 0.0484% (0.49 1.00 0.02 2.36) = 0.000% T QD2 LEU 73 - HA LYS+ 121 15.17 +/- 0.79 0.009% * 0.3392% (0.34 10.00 0.02 0.02) = 0.000% T QD2 LEU 73 - HA LYS+ 65 10.35 +/- 0.56 0.100% * 0.0213% (0.02 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HA LYS+ 121 12.58 +/- 0.36 0.028% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% QD2 LEU 123 - HA LYS+ 65 9.31 +/- 0.89 0.215% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HA LYS+ 65 18.74 +/- 0.69 0.002% * 0.0624% (0.06 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HA LYS+ 65 13.30 +/- 0.31 0.020% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA LYS+ 121 20.98 +/- 0.89 0.001% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA LYS+ 65 18.71 +/- 1.14 0.003% * 0.0014% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 3.76 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 = 0.647, support = 7.45, residual support = 302.6: * T HD2 LYS+ 121 - HA LYS+ 121 3.56 +/- 0.63 16.830% * 69.2258% (1.00 10.00 7.14 314.59) = 51.753% kept O T HB3 LYS+ 121 - HA LYS+ 121 2.85 +/- 0.06 42.732% * 21.3664% (0.31 10.00 8.28 314.59) = 40.557% kept O T HG2 LYS+ 65 - HA LYS+ 65 2.92 +/- 0.40 39.468% * 4.3065% (0.06 10.00 5.27 160.99) = 7.550% kept T QD LYS+ 66 - HA LYS+ 65 5.54 +/- 0.43 0.900% * 3.4792% (0.05 10.00 5.49 26.94) = 0.139% T QD LYS+ 66 - HA LYS+ 121 11.80 +/- 0.76 0.009% * 0.5543% (0.80 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA LYS+ 121 17.62 +/- 0.72 0.001% * 0.6861% (0.99 10.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 121 10.09 +/- 0.50 0.023% * 0.0214% (0.31 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 121 11.41 +/- 0.81 0.012% * 0.0121% (0.18 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 121 20.35 +/- 0.78 0.000% * 0.1370% (0.20 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 121 14.23 +/- 0.56 0.003% * 0.0154% (0.22 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 65 13.08 +/- 1.01 0.005% * 0.0086% (0.01 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HA LYS+ 65 18.64 +/- 1.15 0.001% * 0.0434% (0.06 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 65 12.39 +/- 0.67 0.007% * 0.0033% (0.05 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HA LYS+ 65 16.63 +/- 0.68 0.001% * 0.0134% (0.02 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 121 20.84 +/- 0.84 0.000% * 0.0529% (0.76 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 121 21.60 +/- 0.45 0.000% * 0.0668% (0.97 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 65 15.00 +/- 0.49 0.002% * 0.0042% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 65 13.48 +/- 1.33 0.005% * 0.0008% (0.01 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 65 18.77 +/- 1.04 0.001% * 0.0013% (0.02 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 65 20.87 +/- 0.42 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 = 0.989, support = 6.67, residual support = 296.8: * QE LYS+ 121 - HA LYS+ 121 3.67 +/- 0.73 90.886% * 57.7167% (1.00 6.73 314.59) = 93.315% kept HB3 HIS 122 - HA LYS+ 121 5.79 +/- 0.17 8.941% * 42.0285% (0.84 5.87 49.17) = 6.685% kept HB3 HIS 122 - HA LYS+ 65 12.12 +/- 1.37 0.137% * 0.0090% (0.05 0.02 0.02) = 0.000% HG2 GLN 30 - HA LYS+ 121 23.93 +/- 0.72 0.002% * 0.1178% (0.69 0.02 0.02) = 0.000% HG2 GLN 30 - HA LYS+ 65 16.49 +/- 0.93 0.019% * 0.0074% (0.04 0.02 0.02) = 0.000% QE LYS+ 121 - HA LYS+ 65 17.91 +/- 0.77 0.010% * 0.0108% (0.06 0.02 0.02) = 0.000% HB3 ASN 28 - HA LYS+ 121 26.04 +/- 0.76 0.001% * 0.0769% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HA LYS+ 121 30.18 +/- 0.72 0.000% * 0.0265% (0.15 0.02 0.02) = 0.000% HB3 ASN 28 - HA LYS+ 65 23.41 +/- 0.77 0.002% * 0.0048% (0.03 0.02 0.02) = 0.000% HB3 ASP- 78 - HA LYS+ 65 24.09 +/- 0.61 0.002% * 0.0017% (0.01 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 1543 (3.94, 1.66, 32.89 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 8.32, residual support = 314.6: * O T HA LYS+ 121 - HB2 LYS+ 121 2.87 +/- 0.05 95.962% * 99.1042% (1.00 10.00 8.32 314.59) = 99.997% kept QB SER 117 - HB2 LYS+ 121 5.65 +/- 0.95 2.537% * 0.0828% (0.84 1.00 0.02 0.02) = 0.002% HA ALA 120 - HB2 LYS+ 121 5.79 +/- 0.34 1.472% * 0.0757% (0.76 1.00 0.02 2.56) = 0.001% T HA LYS+ 65 - HB2 LYS+ 121 16.51 +/- 0.68 0.003% * 0.3381% (0.34 10.00 0.02 0.02) = 0.000% HA PHE 60 - HB2 LYS+ 121 11.78 +/- 0.56 0.021% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB THR 94 - HB2 LYS+ 121 15.66 +/- 0.44 0.004% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 LYS+ 121 20.28 +/- 1.19 0.001% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 LYS+ 121 24.26 +/- 0.55 0.000% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% QB SER 48 - HB2 LYS+ 121 24.96 +/- 0.48 0.000% * 0.0937% (0.95 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 LYS+ 121 24.18 +/- 0.68 0.000% * 0.0407% (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 = 7.78, residual support = 314.6: * O T HG2 LYS+ 121 - HB2 LYS+ 121 2.85 +/- 0.16 99.378% * 99.7211% (1.00 10.00 7.78 314.59) = 100.000% kept QG2 VAL 107 - HB2 LYS+ 121 8.29 +/- 0.34 0.175% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 LYS+ 121 7.19 +/- 0.59 0.425% * 0.0308% (0.31 1.00 0.02 0.98) = 0.000% HG13 ILE 103 - HB2 LYS+ 121 12.04 +/- 0.64 0.019% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB2 LYS+ 121 19.49 +/- 0.61 0.001% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 LYS+ 121 19.18 +/- 1.30 0.001% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.35 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 = 7.21, residual support = 314.6: * O T HG3 LYS+ 121 - HB2 LYS+ 121 2.72 +/- 0.25 99.792% * 99.0974% (1.00 10.00 7.21 314.59) = 99.999% kept T QD2 LEU 123 - HB2 LYS+ 121 8.03 +/- 0.21 0.172% * 0.4824% (0.49 10.00 0.02 2.36) = 0.001% T QD2 LEU 73 - HB2 LYS+ 121 13.69 +/- 0.86 0.007% * 0.3380% (0.34 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB2 LYS+ 121 10.88 +/- 0.54 0.028% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 31 - HB2 LYS+ 121 19.09 +/- 1.05 0.001% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.89 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 = 0.562, support = 8.45, residual support = 314.6: O T HB3 LYS+ 121 - HB2 LYS+ 121 1.75 +/- 0.00 84.869% * 23.0703% (0.31 10.00 8.90 314.59) = 63.400% kept * O T HD2 LYS+ 121 - HB2 LYS+ 121 2.73 +/- 0.76 15.122% * 74.7463% (1.00 10.00 7.68 314.59) = 36.600% kept T QD LYS+ 66 - HB2 LYS+ 121 12.06 +/- 0.70 0.001% * 0.5985% (0.80 10.00 0.02 0.02) = 0.000% HG LEU 104 - HB2 LYS+ 121 8.95 +/- 0.81 0.006% * 0.0231% (0.31 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HB2 LYS+ 121 16.91 +/- 0.69 0.000% * 0.7408% (0.99 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HB2 LYS+ 121 18.86 +/- 0.94 0.000% * 0.5712% (0.76 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HB2 LYS+ 121 10.68 +/- 0.83 0.002% * 0.0131% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 LYS+ 121 12.06 +/- 0.84 0.001% * 0.0166% (0.22 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HB2 LYS+ 121 18.26 +/- 0.79 0.000% * 0.1479% (0.20 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LYS+ 121 20.01 +/- 0.55 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 = 0.981, support = 7.06, residual support = 284.3: * QE LYS+ 121 - HB2 LYS+ 121 3.80 +/- 0.29 84.886% * 57.8603% (1.00 7.17 314.59) = 88.574% kept HB3 HIS 122 - HB2 LYS+ 121 5.21 +/- 0.50 15.109% * 41.9315% (0.84 6.22 49.17) = 11.426% kept HG2 GLN 30 - HB2 LYS+ 121 22.26 +/- 0.94 0.002% * 0.1109% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 LYS+ 121 24.14 +/- 1.02 0.001% * 0.0724% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HB2 LYS+ 121 27.70 +/- 0.80 0.001% * 0.0249% (0.15 0.02 0.02) = 0.000% Distance limit 5.43 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 = 7.28, residual support = 314.6: * O T HA LYS+ 121 - HG2 LYS+ 121 2.36 +/- 0.57 96.682% * 99.1042% (1.00 10.00 7.28 314.59) = 99.997% kept QB SER 117 - HG2 LYS+ 121 5.92 +/- 1.11 3.039% * 0.0828% (0.84 1.00 0.02 0.02) = 0.003% HA ALA 120 - HG2 LYS+ 121 6.74 +/- 0.35 0.270% * 0.0757% (0.76 1.00 0.02 2.56) = 0.000% T HA LYS+ 65 - HG2 LYS+ 121 18.63 +/- 0.66 0.001% * 0.3381% (0.34 10.00 0.02 0.02) = 0.000% HB THR 94 - HG2 LYS+ 121 17.57 +/- 0.98 0.002% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% HA PHE 60 - HG2 LYS+ 121 14.28 +/- 0.69 0.006% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HG2 LYS+ 121 26.23 +/- 1.11 0.000% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 LYS+ 121 22.32 +/- 1.22 0.000% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% QB SER 48 - HG2 LYS+ 121 26.95 +/- 0.70 0.000% * 0.0937% (0.95 1.00 0.02 0.02) = 0.000% QB SER 85 - HG2 LYS+ 121 25.71 +/- 1.01 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 = 7.78, residual support = 314.6: * O T HB2 LYS+ 121 - HG2 LYS+ 121 2.85 +/- 0.16 99.556% * 99.4783% (1.00 10.00 7.78 314.59) = 100.000% kept HB2 LEU 123 - HG2 LYS+ 121 7.31 +/- 0.56 0.422% * 0.0307% (0.31 1.00 0.02 2.36) = 0.000% QD LYS+ 102 - HG2 LYS+ 121 13.81 +/- 1.39 0.010% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - HG2 LYS+ 121 18.36 +/- 0.68 0.002% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG2 LYS+ 121 18.45 +/- 1.12 0.002% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG2 LYS+ 121 15.23 +/- 1.25 0.005% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% QB ALA 57 - HG2 LYS+ 121 17.27 +/- 0.52 0.002% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG2 LYS+ 121 20.16 +/- 0.98 0.001% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 121 20.37 +/- 0.80 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 121 24.58 +/- 1.59 0.000% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.69 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 = 314.6: * O T HG3 LYS+ 121 - HG2 LYS+ 121 1.75 +/- 0.00 99.993% * 99.3314% (1.00 10.00 6.31 314.59) = 100.000% kept QD2 LEU 123 - HG2 LYS+ 121 8.82 +/- 0.40 0.006% * 0.0483% (0.49 1.00 0.02 2.36) = 0.000% T QD2 LEU 73 - HG2 LYS+ 121 15.61 +/- 1.00 0.000% * 0.3388% (0.34 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HG2 LYS+ 121 12.50 +/- 0.64 0.001% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% T HG LEU 31 - HG2 LYS+ 121 21.03 +/- 1.01 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 = 0.818, support = 6.94, residual support = 314.6: * O T HD2 LYS+ 121 - HG2 LYS+ 121 2.76 +/- 0.17 46.236% * 75.5250% (1.00 10.00 6.64 314.59) = 73.605% kept O T HB3 LYS+ 121 - HG2 LYS+ 121 2.70 +/- 0.26 53.719% * 23.3106% (0.31 10.00 7.77 314.59) = 26.395% kept T QD LYS+ 66 - HG2 LYS+ 121 13.56 +/- 0.75 0.004% * 0.6048% (0.80 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 111 - HG2 LYS+ 121 13.23 +/- 1.05 0.004% * 0.1681% (0.22 10.00 0.02 0.02) = 0.000% HG LEU 104 - HG2 LYS+ 121 9.76 +/- 0.82 0.029% * 0.0233% (0.31 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HG2 LYS+ 121 12.24 +/- 0.98 0.008% * 0.0132% (0.18 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HG2 LYS+ 121 20.73 +/- 0.79 0.000% * 0.1495% (0.20 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG2 LYS+ 121 19.13 +/- 0.70 0.000% * 0.0749% (0.99 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HG2 LYS+ 121 21.92 +/- 0.66 0.000% * 0.0729% (0.97 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HG2 LYS+ 121 21.34 +/- 0.98 0.000% * 0.0577% (0.76 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 = 1.0, support = 6.31, residual support = 314.6: * O QE LYS+ 121 - HG2 LYS+ 121 2.33 +/- 0.38 99.801% * 99.3314% (1.00 6.31 314.59) = 99.999% kept HB3 HIS 122 - HG2 LYS+ 121 7.22 +/- 0.39 0.198% * 0.2628% (0.84 0.02 49.17) = 0.001% HG2 GLN 30 - HG2 LYS+ 121 24.46 +/- 0.86 0.000% * 0.2161% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HG2 LYS+ 121 25.95 +/- 0.92 0.000% * 0.1411% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HG2 LYS+ 121 29.99 +/- 0.95 0.000% * 0.0485% (0.15 0.02 0.02) = 0.000% Distance limit 3.80 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 = 314.6: * O T HA LYS+ 121 - HG3 LYS+ 121 3.03 +/- 0.56 92.526% * 98.4706% (1.00 10.00 6.69 314.59) = 99.994% kept QB SER 117 - HG3 LYS+ 121 6.02 +/- 1.26 5.795% * 0.0822% (0.84 1.00 0.02 0.02) = 0.005% HA ALA 120 - HG3 LYS+ 121 7.32 +/- 0.45 0.546% * 0.0753% (0.76 1.00 0.02 2.56) = 0.000% T HA LYS+ 65 - QD2 LEU 73 10.35 +/- 0.56 0.091% * 0.1145% (0.12 10.00 0.02 0.02) = 0.000% HA PHE 60 - QD2 LEU 73 7.28 +/- 0.64 0.756% * 0.0093% (0.09 1.00 0.02 1.29) = 0.000% T HA LYS+ 121 - QD2 LEU 73 15.17 +/- 0.79 0.009% * 0.3358% (0.34 10.00 0.02 0.02) = 0.000% HB THR 94 - QD2 LEU 73 10.83 +/- 1.55 0.085% * 0.0333% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD2 LEU 73 10.36 +/- 1.29 0.121% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 121 18.74 +/- 0.69 0.002% * 0.3359% (0.34 10.00 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 121 16.91 +/- 0.86 0.005% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% HA PHE 60 - HG3 LYS+ 121 14.06 +/- 0.58 0.014% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% QB SER 48 - QD2 LEU 73 14.37 +/- 0.56 0.012% * 0.0318% (0.32 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD2 LEU 73 14.73 +/- 0.70 0.010% * 0.0257% (0.26 1.00 0.02 0.02) = 0.000% QB SER 117 - QD2 LEU 73 14.92 +/- 0.98 0.009% * 0.0280% (0.28 1.00 0.02 0.02) = 0.000% QB SER 85 - QD2 LEU 73 13.93 +/- 1.04 0.014% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD2 LEU 73 17.94 +/- 1.01 0.003% * 0.0333% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 121 22.34 +/- 1.25 0.001% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HG3 LYS+ 121 25.96 +/- 0.87 0.000% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 121 26.52 +/- 0.75 0.000% * 0.0931% (0.95 1.00 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 121 24.98 +/- 1.01 0.000% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 4.59 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 = 7.21, residual support = 314.6: * O T HB2 LYS+ 121 - HG3 LYS+ 121 2.72 +/- 0.25 98.731% * 98.6953% (1.00 10.00 7.21 314.59) = 99.999% kept T HB2 LEU 123 - HG3 LYS+ 121 7.97 +/- 0.75 0.243% * 0.3046% (0.31 10.00 0.02 2.36) = 0.001% HD2 LYS+ 74 - QD2 LEU 73 6.47 +/- 0.95 0.810% * 0.0204% (0.21 1.00 0.02 41.69) = 0.000% T HB2 LYS+ 121 - QD2 LEU 73 13.69 +/- 0.86 0.007% * 0.3366% (0.34 10.00 0.02 0.02) = 0.000% HB VAL 83 - QD2 LEU 73 9.73 +/- 1.13 0.064% * 0.0330% (0.33 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - QD2 LEU 73 10.60 +/- 1.11 0.041% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HG3 LYS+ 121 13.10 +/- 1.38 0.013% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 57 - QD2 LEU 73 10.00 +/- 0.42 0.045% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QD2 LEU 73 12.49 +/- 0.61 0.013% * 0.0302% (0.31 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD2 LEU 73 13.38 +/- 0.77 0.008% * 0.0177% (0.18 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 121 18.11 +/- 1.32 0.001% * 0.0885% (0.90 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG3 LYS+ 121 15.00 +/- 1.31 0.004% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - HG3 LYS+ 121 18.50 +/- 0.59 0.001% * 0.0985% (1.00 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD2 LEU 73 13.63 +/- 1.41 0.008% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 121 17.14 +/- 0.46 0.002% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 121 19.76 +/- 1.07 0.001% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD2 LEU 73 15.13 +/- 0.73 0.004% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 121 23.83 +/- 1.65 0.000% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 121 19.97 +/- 0.79 0.001% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QD2 LEU 73 19.03 +/- 1.51 0.001% * 0.0094% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.68 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 = 314.6: * O T HG2 LYS+ 121 - HG3 LYS+ 121 1.75 +/- 0.00 99.902% * 98.9593% (1.00 10.00 6.31 314.59) = 100.000% kept T HB3 LEU 31 - QD2 LEU 73 6.98 +/- 0.66 0.030% * 0.0938% (0.09 10.00 0.02 3.29) = 0.000% QB ALA 20 - QD2 LEU 73 6.40 +/- 0.55 0.049% * 0.0270% (0.27 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HG3 LYS+ 121 9.50 +/- 0.59 0.004% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HG3 LYS+ 121 9.45 +/- 0.73 0.005% * 0.0305% (0.31 1.00 0.02 0.98) = 0.000% QG2 VAL 107 - QD2 LEU 73 10.12 +/- 1.18 0.004% * 0.0312% (0.31 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 121 - QD2 LEU 73 15.61 +/- 1.00 0.000% * 0.3375% (0.34 10.00 0.02 0.02) = 0.000% HG13 ILE 103 - QD2 LEU 73 10.68 +/- 1.51 0.003% * 0.0164% (0.17 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HG3 LYS+ 121 12.32 +/- 0.99 0.001% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - QD2 LEU 73 10.94 +/- 0.97 0.002% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% T HB3 LEU 31 - HG3 LYS+ 121 20.21 +/- 1.45 0.000% * 0.2751% (0.28 10.00 0.02 0.02) = 0.000% QB ALA 20 - HG3 LYS+ 121 21.25 +/- 0.70 0.000% * 0.0792% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.07 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 = 0.767, support = 6.5, residual support = 314.6: * O T HD2 LYS+ 121 - HG3 LYS+ 121 2.76 +/- 0.32 37.218% * 75.1260% (1.00 10.00 6.20 314.59) = 66.243% kept O T HB3 LYS+ 121 - HG3 LYS+ 121 2.49 +/- 0.22 61.447% * 23.1874% (0.31 10.00 7.10 314.59) = 33.756% kept QG2 THR 26 - QD2 LEU 73 5.52 +/- 0.47 0.663% * 0.0247% (0.33 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD2 LEU 73 5.79 +/- 0.49 0.433% * 0.0196% (0.26 1.00 0.02 41.69) = 0.000% T HD3 LYS+ 74 - QD2 LEU 73 7.54 +/- 0.92 0.101% * 0.0507% (0.07 10.00 0.02 41.69) = 0.000% T QD LYS+ 66 - HG3 LYS+ 121 13.89 +/- 0.71 0.002% * 0.6016% (0.80 10.00 0.02 0.02) = 0.000% T QD LYS+ 66 - QD2 LEU 73 12.05 +/- 0.54 0.005% * 0.2051% (0.27 10.00 0.02 0.02) = 0.000% HG LEU 104 - HG3 LYS+ 121 9.05 +/- 1.05 0.038% * 0.0232% (0.31 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD2 LEU 73 15.04 +/- 1.23 0.002% * 0.2562% (0.34 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 73 10.36 +/- 1.00 0.014% * 0.0254% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QD2 LEU 73 8.22 +/- 0.75 0.057% * 0.0045% (0.06 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD2 LEU 73 13.68 +/- 1.12 0.002% * 0.0791% (0.11 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HG3 LYS+ 121 11.89 +/- 1.16 0.006% * 0.0132% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 104 - QD2 LEU 73 11.28 +/- 0.88 0.007% * 0.0079% (0.11 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG3 LYS+ 121 12.92 +/- 1.02 0.003% * 0.0167% (0.22 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HG3 LYS+ 121 20.33 +/- 0.95 0.000% * 0.1487% (0.20 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG3 LYS+ 121 19.21 +/- 0.66 0.000% * 0.0745% (0.99 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HG3 LYS+ 121 21.46 +/- 0.75 0.000% * 0.0725% (0.97 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HG3 LYS+ 121 20.95 +/- 1.03 0.000% * 0.0574% (0.76 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD2 LEU 73 15.94 +/- 1.50 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 = 314.6: * O QE LYS+ 121 - HG3 LYS+ 121 2.82 +/- 0.40 94.460% * 98.9477% (1.00 6.00 314.59) = 99.994% kept HG2 GLN 30 - QD2 LEU 73 5.18 +/- 1.06 4.798% * 0.0773% (0.23 0.02 4.87) = 0.004% HB3 HIS 122 - HG3 LYS+ 121 7.16 +/- 0.52 0.605% * 0.2755% (0.84 0.02 49.17) = 0.002% HB3 HIS 122 - QD2 LEU 73 10.93 +/- 0.72 0.043% * 0.0939% (0.28 0.02 0.02) = 0.000% HB3 ASN 28 - QD2 LEU 73 9.54 +/- 0.36 0.079% * 0.0504% (0.15 0.02 0.14) = 0.000% QE LYS+ 121 - QD2 LEU 73 14.54 +/- 0.97 0.007% * 0.1125% (0.34 0.02 0.02) = 0.000% HB3 ASP- 78 - QD2 LEU 73 14.09 +/- 0.45 0.008% * 0.0174% (0.05 0.02 0.02) = 0.000% HG2 GLN 30 - HG3 LYS+ 121 23.91 +/- 1.10 0.000% * 0.2266% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HG3 LYS+ 121 25.20 +/- 1.24 0.000% * 0.1479% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HG3 LYS+ 121 29.42 +/- 1.10 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 = 1.0, support = 7.14, residual support = 314.5: * T HA LYS+ 121 - HD2 LYS+ 121 3.56 +/- 0.63 77.061% * 97.9188% (1.00 10.00 7.14 314.59) = 99.975% kept QB SER 117 - HD2 LYS+ 121 6.19 +/- 1.67 9.268% * 0.0818% (0.84 1.00 0.02 0.02) = 0.010% T HA ALA 120 - HD2 LYS+ 121 7.52 +/- 0.83 0.966% * 0.7483% (0.76 10.00 0.02 2.56) = 0.010% T HA LYS+ 65 - QD LYS+ 66 5.54 +/- 0.43 9.068% * 0.0415% (0.04 10.00 0.02 26.94) = 0.005% T HA LYS+ 121 - QD LYS+ 66 11.80 +/- 0.76 0.080% * 0.1218% (0.12 10.00 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 66 8.00 +/- 0.81 0.914% * 0.0093% (0.10 1.00 0.02 0.02) = 0.000% HA PHE 60 - HD3 LYS+ 74 7.43 +/- 0.59 1.290% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HB THR 94 - HD3 LYS+ 74 10.23 +/- 1.24 0.212% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HD3 LYS+ 74 13.08 +/- 1.01 0.047% * 0.0521% (0.05 10.00 0.02 0.02) = 0.000% HA PHE 60 - QD LYS+ 66 9.12 +/- 0.80 0.553% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% QB SER 48 - HD3 LYS+ 74 10.82 +/- 0.78 0.126% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HD2 LYS+ 121 18.64 +/- 1.15 0.005% * 0.3340% (0.34 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD LYS+ 66 9.96 +/- 0.58 0.207% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HB THR 94 - HD2 LYS+ 121 16.87 +/- 0.78 0.009% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HA PHE 60 - HD2 LYS+ 121 13.97 +/- 0.98 0.028% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HD3 LYS+ 74 13.11 +/- 1.19 0.047% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 66 12.35 +/- 0.62 0.062% * 0.0102% (0.10 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HD3 LYS+ 74 20.35 +/- 0.78 0.003% * 0.1527% (0.16 10.00 0.02 0.02) = 0.000% QB SER 117 - HD3 LYS+ 74 17.00 +/- 0.76 0.009% * 0.0128% (0.13 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 LYS+ 74 15.55 +/- 1.13 0.016% * 0.0063% (0.06 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD2 LYS+ 121 22.17 +/- 1.70 0.002% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% QB SER 85 - HD3 LYS+ 74 16.34 +/- 1.06 0.011% * 0.0063% (0.06 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HD2 LYS+ 121 25.93 +/- 0.85 0.001% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 66 18.94 +/- 0.78 0.005% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% HA ALA 120 - HD3 LYS+ 74 18.66 +/- 0.84 0.005% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% QB SER 48 - HD2 LYS+ 121 26.45 +/- 0.71 0.001% * 0.0926% (0.95 1.00 0.02 0.02) = 0.000% QB SER 85 - HD2 LYS+ 121 24.88 +/- 0.92 0.001% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 66 21.19 +/- 1.17 0.003% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 66 21.92 +/- 1.10 0.002% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 66 25.81 +/- 0.70 0.001% * 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 = 0.926, support = 7.32, residual support = 303.5: * O T HB2 LYS+ 121 - HD2 LYS+ 121 2.73 +/- 0.76 15.097% * 94.1836% (1.00 10.00 7.68 314.59) = 91.876% kept O HD2 LYS+ 74 - HD3 LYS+ 74 1.75 +/- 0.00 84.597% * 1.4860% (0.09 1.00 3.34 178.04) = 8.122% kept T QD LYS+ 65 - QD LYS+ 66 5.68 +/- 0.78 0.129% * 0.1169% (0.12 10.00 0.02 26.94) = 0.001% QB ALA 57 - HD3 LYS+ 74 5.53 +/- 0.80 0.139% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HD2 LYS+ 121 13.04 +/- 1.73 0.001% * 0.4955% (0.53 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HD2 LYS+ 121 8.14 +/- 1.06 0.012% * 0.0291% (0.31 1.00 0.02 2.36) = 0.000% T QD LYS+ 65 - HD3 LYS+ 74 11.90 +/- 1.30 0.001% * 0.1466% (0.16 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - QD LYS+ 66 12.06 +/- 0.70 0.001% * 0.1171% (0.12 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HD2 LYS+ 121 17.96 +/- 1.83 0.000% * 0.8447% (0.90 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HD2 LYS+ 121 15.11 +/- 1.96 0.000% * 0.2619% (0.28 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HD2 LYS+ 121 18.39 +/- 1.03 0.000% * 0.9397% (1.00 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD LYS+ 66 7.99 +/- 0.91 0.013% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HD3 LYS+ 74 9.30 +/- 1.37 0.006% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HD2 LYS+ 121 19.65 +/- 1.26 0.000% * 0.5713% (0.61 10.00 0.02 0.02) = 0.000% HB VAL 83 - HD3 LYS+ 74 12.59 +/- 1.12 0.001% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HD3 LYS+ 74 18.26 +/- 0.79 0.000% * 0.1469% (0.16 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - QD LYS+ 66 18.42 +/- 0.79 0.000% * 0.1050% (0.11 10.00 0.02 0.02) = 0.000% QB ALA 57 - QD LYS+ 66 10.92 +/- 0.73 0.002% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 57 - HD2 LYS+ 121 17.09 +/- 0.75 0.000% * 0.0291% (0.31 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HD3 LYS+ 74 22.59 +/- 0.74 0.000% * 0.1317% (0.14 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QD LYS+ 66 20.23 +/- 1.16 0.000% * 0.0616% (0.07 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QD LYS+ 66 14.18 +/- 0.82 0.000% * 0.0071% (0.08 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HD3 LYS+ 74 18.97 +/- 1.00 0.000% * 0.0408% (0.04 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HD3 LYS+ 74 21.52 +/- 1.01 0.000% * 0.0773% (0.08 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QD LYS+ 66 19.63 +/- 0.87 0.000% * 0.0326% (0.03 10.00 0.02 0.02) = 0.000% HB VAL 83 - HD2 LYS+ 121 23.68 +/- 1.48 0.000% * 0.0923% (0.98 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HD2 LYS+ 121 19.96 +/- 1.05 0.000% * 0.0321% (0.34 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD LYS+ 66 18.12 +/- 0.97 0.000% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HB VAL 83 - QD LYS+ 66 23.35 +/- 0.99 0.000% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HD3 LYS+ 74 19.95 +/- 0.87 0.000% * 0.0045% (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 1563 (1.15, 1.50, 29.95 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 6.64, residual support = 314.6: * O T HG2 LYS+ 121 - HD2 LYS+ 121 2.76 +/- 0.17 98.236% * 99.3656% (1.00 10.00 6.64 314.59) = 100.000% kept QB ALA 20 - HD3 LYS+ 74 5.98 +/- 0.69 1.254% * 0.0124% (0.12 1.00 0.02 8.19) = 0.000% QG2 VAL 107 - HD2 LYS+ 121 9.56 +/- 0.86 0.072% * 0.0917% (0.92 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HD2 LYS+ 121 9.55 +/- 0.72 0.069% * 0.0307% (0.31 1.00 0.02 0.98) = 0.000% T HG2 LYS+ 121 - QD LYS+ 66 13.56 +/- 0.75 0.008% * 0.1236% (0.12 10.00 0.02 0.02) = 0.000% QG2 VAL 107 - HD3 LYS+ 74 9.84 +/- 0.85 0.063% * 0.0143% (0.14 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - QD LYS+ 66 8.17 +/- 0.99 0.235% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HD2 LYS+ 121 12.28 +/- 1.24 0.017% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QD LYS+ 66 11.88 +/- 0.71 0.018% * 0.0114% (0.11 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 121 - HD3 LYS+ 74 20.73 +/- 0.79 0.001% * 0.1550% (0.16 10.00 0.02 0.02) = 0.000% HG13 ILE 119 - HD3 LYS+ 74 12.53 +/- 0.87 0.014% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 20 - QD LYS+ 66 14.32 +/- 0.77 0.006% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 20 - HD2 LYS+ 121 21.11 +/- 1.03 0.001% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HD2 LYS+ 121 20.03 +/- 1.98 0.001% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HD3 LYS+ 74 16.91 +/- 0.98 0.002% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HD3 LYS+ 74 16.25 +/- 1.02 0.003% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - QD LYS+ 66 19.21 +/- 0.82 0.001% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QD LYS+ 66 20.29 +/- 0.82 0.001% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.03 A, kept. Peak 1564 (0.80, 1.50, 29.95 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 6.2, residual support = 314.6: * O T HG3 LYS+ 121 - HD2 LYS+ 121 2.76 +/- 0.32 85.111% * 99.1222% (1.00 10.00 6.20 314.59) = 99.999% kept QD2 LEU 123 - QD LYS+ 66 4.38 +/- 1.11 14.423% * 0.0060% (0.06 1.00 0.02 0.02) = 0.001% T QD2 LEU 73 - HD3 LYS+ 74 7.54 +/- 0.92 0.234% * 0.0527% (0.05 10.00 0.02 41.69) = 0.000% QD2 LEU 123 - HD2 LYS+ 121 9.38 +/- 0.71 0.075% * 0.0482% (0.49 1.00 0.02 2.36) = 0.000% T QD2 LEU 73 - HD2 LYS+ 121 15.04 +/- 1.23 0.004% * 0.3381% (0.34 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HD2 LYS+ 121 12.37 +/- 0.96 0.015% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HD3 LYS+ 74 9.06 +/- 0.70 0.086% * 0.0094% (0.09 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD LYS+ 66 13.89 +/- 0.71 0.006% * 0.1233% (0.12 10.00 0.02 0.02) = 0.000% T QD2 LEU 73 - QD LYS+ 66 12.05 +/- 0.54 0.013% * 0.0420% (0.04 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - QD LYS+ 66 11.21 +/- 0.68 0.023% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HD3 LYS+ 74 20.33 +/- 0.95 0.001% * 0.1546% (0.16 10.00 0.02 0.02) = 0.000% QD2 LEU 123 - HD3 LYS+ 74 16.14 +/- 0.91 0.002% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HG LEU 31 - HD3 LYS+ 74 14.02 +/- 1.07 0.005% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 31 - HD2 LYS+ 121 20.16 +/- 1.53 0.001% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HG LEU 31 - QD LYS+ 66 19.62 +/- 0.99 0.001% * 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 = 1.0, support = 6.12, residual support = 314.6: * O QE LYS+ 121 - HD2 LYS+ 121 2.41 +/- 0.13 99.676% * 96.5564% (1.00 1.00 6.12 314.59) = 99.999% kept HB3 HIS 122 - HD2 LYS+ 121 7.21 +/- 0.93 0.235% * 0.2635% (0.84 1.00 0.02 49.17) = 0.001% HB3 HIS 122 - QD LYS+ 66 8.77 +/- 1.37 0.067% * 0.0328% (0.10 1.00 0.02 0.02) = 0.000% T HG2 GLN 30 - HD3 LYS+ 74 12.85 +/- 0.91 0.005% * 0.3380% (0.11 10.00 0.02 0.02) = 0.000% T HG2 GLN 30 - HD2 LYS+ 121 23.73 +/- 1.55 0.000% * 2.1669% (0.69 10.00 0.02 0.02) = 0.000% QE LYS+ 121 - QD LYS+ 66 13.33 +/- 0.86 0.004% * 0.0392% (0.12 1.00 0.02 0.02) = 0.000% T HG2 GLN 30 - QD LYS+ 66 18.91 +/- 0.69 0.000% * 0.2695% (0.09 10.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HD3 LYS+ 74 11.58 +/- 0.92 0.010% * 0.0076% (0.02 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HD3 LYS+ 74 15.92 +/- 1.01 0.001% * 0.0411% (0.13 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HD3 LYS+ 74 19.33 +/- 1.11 0.000% * 0.0492% (0.16 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HD3 LYS+ 74 17.80 +/- 0.86 0.001% * 0.0221% (0.07 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HD2 LYS+ 121 25.03 +/- 1.61 0.000% * 0.1414% (0.45 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - QD LYS+ 66 24.17 +/- 0.58 0.000% * 0.0176% (0.06 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HD2 LYS+ 121 29.30 +/- 1.12 0.000% * 0.0487% (0.15 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - QD LYS+ 66 24.75 +/- 1.05 0.000% * 0.0061% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.35 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 = 72.8: * O T HB2 HIS 122 - HA HIS 122 2.49 +/- 0.11 99.998% * 99.8210% (1.00 10.00 3.44 72.84) = 100.000% kept HA LYS+ 112 - HA HIS 122 15.14 +/- 0.42 0.002% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HB THR 46 - HA HIS 122 20.11 +/- 0.80 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 = 3.66, residual support = 72.8: * O T HB3 HIS 122 - HA HIS 122 2.91 +/- 0.22 98.694% * 99.8240% (1.00 10.00 3.66 72.84) = 99.999% kept QE LYS+ 121 - HA HIS 122 6.58 +/- 0.85 1.305% * 0.0834% (0.84 1.00 0.02 49.17) = 0.001% HG2 GLN 30 - HA HIS 122 20.21 +/- 0.80 0.001% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HA HIS 122 22.72 +/- 0.78 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HA HIS 122 28.57 +/- 0.84 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 = 72.8: * O T HA HIS 122 - HB2 HIS 122 2.49 +/- 0.11 99.971% * 99.8702% (1.00 10.00 3.44 72.84) = 100.000% kept HA VAL 41 - HB2 HIS 122 9.89 +/- 0.75 0.028% * 0.0800% (0.80 1.00 0.02 0.02) = 0.000% HA PHE 45 - HB2 HIS 122 17.40 +/- 0.73 0.001% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA MET 92 - HB2 HIS 122 21.86 +/- 0.60 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 = 4.22, residual support = 72.8: * O T HB3 HIS 122 - HB2 HIS 122 1.75 +/- 0.00 99.990% * 99.8240% (1.00 10.00 4.22 72.84) = 100.000% kept QE LYS+ 121 - HB2 HIS 122 8.34 +/- 0.64 0.010% * 0.0834% (0.84 1.00 0.02 49.17) = 0.000% HG2 GLN 30 - HB2 HIS 122 18.17 +/- 0.63 0.000% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 HIS 122 21.27 +/- 0.87 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HB2 HIS 122 26.75 +/- 0.88 0.000% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.58 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 = 3.66, residual support = 72.8: * O T HA HIS 122 - HB3 HIS 122 2.91 +/- 0.22 99.954% * 99.8702% (1.00 10.00 3.66 72.84) = 100.000% kept HA VAL 41 - HB3 HIS 122 10.71 +/- 0.84 0.042% * 0.0800% (0.80 1.00 0.02 0.02) = 0.000% HA PHE 45 - HB3 HIS 122 16.91 +/- 0.63 0.003% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA MET 92 - HB3 HIS 122 20.85 +/- 0.54 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 = 4.22, residual support = 72.8: * O T HB2 HIS 122 - HB3 HIS 122 1.75 +/- 0.00 99.999% * 99.8210% (1.00 10.00 4.22 72.84) = 100.000% kept HA LYS+ 112 - HB3 HIS 122 13.12 +/- 0.68 0.001% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HB THR 46 - HB3 HIS 122 17.64 +/- 0.75 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 = 6.1, residual support = 202.9: * O T HB2 LEU 123 - HA LEU 123 2.94 +/- 0.11 99.595% * 98.5720% (1.00 10.00 6.10 202.87) = 100.000% kept T QD LYS+ 99 - HA LEU 123 9.97 +/- 0.96 0.083% * 0.4052% (0.41 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LEU 123 7.83 +/- 0.18 0.287% * 0.0304% (0.31 1.00 0.02 2.36) = 0.000% T QD LYS+ 106 - HA LEU 123 15.49 +/- 0.86 0.005% * 0.4419% (0.45 10.00 0.02 0.02) = 0.000% QD LYS+ 65 - HA LEU 123 12.45 +/- 0.89 0.019% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA LEU 123 17.29 +/- 1.57 0.003% * 0.0910% (0.92 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HA LEU 123 16.72 +/- 1.03 0.003% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LEU 123 18.43 +/- 1.06 0.002% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LEU 123 19.81 +/- 0.83 0.001% * 0.0884% (0.90 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LEU 123 21.81 +/- 0.63 0.001% * 0.0984% (1.00 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LEU 123 23.77 +/- 0.72 0.000% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LEU 123 25.67 +/- 1.34 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 = 5.85, residual support = 202.9: * O T HB3 LEU 123 - HA LEU 123 2.65 +/- 0.15 99.995% * 99.6484% (1.00 10.00 5.85 202.87) = 100.000% kept QB ALA 57 - HA LEU 123 15.69 +/- 0.51 0.003% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HA LEU 123 18.15 +/- 1.71 0.001% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LEU 123 18.28 +/- 0.99 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA LEU 123 20.48 +/- 0.67 0.001% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA LEU 123 24.66 +/- 1.11 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.89 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 = 5.41, residual support = 202.8: * O T HG LEU 123 - HA LEU 123 3.45 +/- 0.59 82.315% * 98.6685% (0.69 10.00 5.42 202.87) = 99.983% kept HG3 PRO 68 - HA LEU 123 8.09 +/- 2.97 9.106% * 0.1326% (0.92 1.00 0.02 0.02) = 0.015% QB LYS+ 66 - HA LEU 123 5.34 +/- 0.85 8.395% * 0.0222% (0.15 1.00 0.02 0.02) = 0.002% HB3 ASP- 105 - HA LEU 123 10.76 +/- 0.59 0.128% * 0.1200% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA LEU 123 14.87 +/- 0.53 0.017% * 0.0756% (0.53 1.00 0.02 0.02) = 0.000% T HB ILE 56 - HA LEU 123 18.44 +/- 0.71 0.005% * 0.2516% (0.18 10.00 0.02 0.02) = 0.000% HB ILE 103 - HA LEU 123 18.02 +/- 0.77 0.005% * 0.1288% (0.90 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA LEU 123 17.69 +/- 0.85 0.006% * 0.1043% (0.73 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA LEU 123 15.41 +/- 0.81 0.014% * 0.0399% (0.28 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 123 17.79 +/- 0.98 0.006% * 0.0591% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA LEU 123 22.61 +/- 1.51 0.001% * 0.0987% (0.69 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA LEU 123 24.01 +/- 1.23 0.001% * 0.1246% (0.87 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA LEU 123 28.57 +/- 0.82 0.000% * 0.0813% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA LEU 123 30.16 +/- 0.63 0.000% * 0.0929% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 1 structures by 0.24 A, kept. Peak 1580 (0.86, 4.38, 55.67 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.04, residual support = 202.9: * T QD1 LEU 123 - HA LEU 123 2.26 +/- 0.55 98.951% * 99.6081% (1.00 10.00 6.04 202.87) = 99.999% kept QG1 VAL 70 - HA LEU 123 5.93 +/- 0.81 0.865% * 0.0919% (0.92 1.00 0.02 0.02) = 0.001% HB3 LEU 63 - HA LEU 123 8.49 +/- 0.84 0.148% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA LEU 123 11.02 +/- 0.75 0.022% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HA LEU 123 13.63 +/- 1.21 0.008% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA LEU 123 13.33 +/- 1.15 0.006% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 1 structures by 0.12 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 2.81 +/- 0.22 99.871% * 99.9316% (1.00 10.00 4.76 202.87) = 100.000% kept HG3 LYS+ 121 - HA LEU 123 9.25 +/- 0.43 0.094% * 0.0486% (0.49 1.00 0.02 2.36) = 0.000% HB3 LEU 104 - HA LEU 123 11.02 +/- 0.75 0.035% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.12 A, kept. Peak 1582 (4.38, 1.68, 43.16 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 6.1, residual support = 202.9: * O T HA LEU 123 - HB2 LEU 123 2.94 +/- 0.11 99.958% * 98.7431% (1.00 10.00 6.10 202.87) = 100.000% kept T HA LYS+ 99 - HB2 LEU 123 14.68 +/- 0.87 0.007% * 0.8565% (0.87 10.00 0.02 0.02) = 0.000% HA ASP- 113 - HB2 LEU 123 13.17 +/- 0.69 0.013% * 0.0520% (0.53 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB2 LEU 123 14.01 +/- 0.83 0.009% * 0.0520% (0.53 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 LEU 123 16.02 +/- 0.70 0.004% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 LEU 123 14.90 +/- 0.39 0.006% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB2 LEU 123 21.10 +/- 1.17 0.001% * 0.0953% (0.97 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB2 LEU 123 19.94 +/- 0.94 0.001% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 LEU 123 25.55 +/- 1.81 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 = 5.42, residual support = 202.9: * O T HG LEU 123 - HB2 LEU 123 2.35 +/- 0.22 99.515% * 97.8726% (0.69 10.00 5.42 202.87) = 100.000% kept HG3 PRO 68 - HB2 LEU 123 10.66 +/- 2.95 0.068% * 0.1315% (0.92 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB2 LEU 123 6.84 +/- 0.84 0.400% * 0.0220% (0.15 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 LEU 123 10.58 +/- 0.65 0.013% * 0.1190% (0.84 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HB2 LEU 123 14.69 +/- 0.59 0.002% * 0.7496% (0.53 10.00 0.02 0.02) = 0.000% T HB VAL 41 - HB2 LEU 123 16.95 +/- 0.85 0.001% * 0.3962% (0.28 10.00 0.02 0.02) = 0.000% HB ILE 103 - HB2 LEU 123 18.36 +/- 0.68 0.000% * 0.1278% (0.90 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 LEU 123 19.84 +/- 0.76 0.000% * 0.1035% (0.73 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 LEU 123 18.42 +/- 0.93 0.000% * 0.0586% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 LEU 123 21.91 +/- 1.44 0.000% * 0.0979% (0.69 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 LEU 123 23.79 +/- 1.03 0.000% * 0.1236% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 LEU 123 17.99 +/- 0.70 0.001% * 0.0250% (0.18 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 LEU 123 29.26 +/- 0.70 0.000% * 0.0807% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 LEU 123 30.18 +/- 0.61 0.000% * 0.0922% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.02 A, kept. Peak 1586 (0.86, 1.68, 43.16 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.95, residual support = 202.9: * O T QD1 LEU 123 - HB2 LEU 123 2.75 +/- 0.13 99.673% * 99.6081% (1.00 10.00 5.95 202.87) = 100.000% kept QG1 VAL 70 - HB2 LEU 123 7.92 +/- 0.79 0.235% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 LEU 123 9.81 +/- 0.81 0.061% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB2 LEU 123 11.31 +/- 0.60 0.022% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 123 15.16 +/- 1.01 0.004% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HB2 LEU 123 14.92 +/- 1.07 0.005% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.01 A, kept. Peak 1587 (0.82, 1.68, 43.16 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.85, residual support = 202.9: * O T QD2 LEU 123 - HB2 LEU 123 2.94 +/- 0.34 99.565% * 99.4960% (1.00 10.00 4.85 202.87) = 99.998% kept T HG3 LYS+ 121 - HB2 LEU 123 7.97 +/- 0.75 0.396% * 0.4843% (0.49 10.00 0.02 2.36) = 0.002% HB3 LEU 104 - HB2 LEU 123 11.31 +/- 0.60 0.039% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.16 A, kept. Peak 1594 (4.38, 1.85, 26.16 ppm): 9 chemical-shift based assignments, quality = 0.687, support = 5.42, residual support = 202.9: * O T HA LEU 123 - HG LEU 123 3.45 +/- 0.59 99.822% * 99.5102% (0.69 10.00 5.42 202.87) = 100.000% kept HA ASP- 113 - HG LEU 123 12.58 +/- 0.76 0.064% * 0.0524% (0.36 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG LEU 123 14.60 +/- 0.86 0.023% * 0.0975% (0.67 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG LEU 123 13.10 +/- 0.87 0.042% * 0.0373% (0.26 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG LEU 123 15.40 +/- 1.01 0.017% * 0.0863% (0.60 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG LEU 123 14.50 +/- 0.95 0.024% * 0.0524% (0.36 1.00 0.02 0.02) = 0.000% HA ASN 35 - HG LEU 123 21.58 +/- 1.22 0.002% * 0.0960% (0.66 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG LEU 123 18.99 +/- 1.34 0.004% * 0.0339% (0.23 1.00 0.02 0.02) = 0.000% HA SER 13 - HG LEU 123 24.62 +/- 2.02 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 = 5.42, residual support = 202.9: * O T HB2 LEU 123 - HG LEU 123 2.35 +/- 0.22 99.889% * 96.6014% (0.69 10.00 5.42 202.87) = 100.000% kept T QD LYS+ 65 - HG LEU 123 12.19 +/- 1.32 0.011% * 0.3295% (0.23 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG LEU 123 7.64 +/- 0.51 0.090% * 0.0298% (0.21 1.00 0.02 2.36) = 0.000% T HD2 LYS+ 111 - HG LEU 123 17.60 +/- 0.98 0.001% * 0.8664% (0.62 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG LEU 123 18.92 +/- 1.43 0.000% * 0.8917% (0.63 10.00 0.02 0.02) = 0.000% T HG3 PRO 93 - HG LEU 123 20.36 +/- 0.60 0.000% * 0.9639% (0.69 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG LEU 123 12.26 +/- 0.90 0.006% * 0.0397% (0.28 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG LEU 123 15.55 +/- 1.03 0.001% * 0.0433% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG LEU 123 19.28 +/- 1.34 0.000% * 0.0625% (0.44 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG LEU 123 19.39 +/- 0.99 0.000% * 0.0547% (0.39 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG LEU 123 22.50 +/- 0.93 0.000% * 0.0774% (0.55 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG LEU 123 26.19 +/- 1.48 0.000% * 0.0397% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.01 A, kept. Peak 1596 (1.63, 1.85, 26.16 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 5.2, residual support = 202.9: * O T HB3 LEU 123 - HG LEU 123 2.70 +/- 0.10 99.992% * 97.8109% (0.69 10.00 5.20 202.87) = 100.000% kept T HD3 LYS+ 111 - HG LEU 123 18.40 +/- 0.76 0.001% * 0.8772% (0.62 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG LEU 123 20.14 +/- 1.73 0.001% * 0.9781% (0.69 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG LEU 123 14.48 +/- 0.68 0.005% * 0.0848% (0.60 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG LEU 123 18.10 +/- 1.26 0.001% * 0.0554% (0.39 1.00 0.02 0.02) = 0.000% T HG3 ARG+ 54 - HG LEU 123 22.73 +/- 1.32 0.000% * 0.1936% (0.14 10.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.02 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 = 5.61, residual support = 202.9: * O T QD1 LEU 123 - HG LEU 123 2.11 +/- 0.02 99.905% * 99.6081% (0.69 10.00 5.61 202.87) = 100.000% kept QG1 VAL 70 - HG LEU 123 7.89 +/- 1.04 0.055% * 0.0919% (0.63 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HG LEU 123 8.74 +/- 1.19 0.035% * 0.0340% (0.23 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HG LEU 123 12.38 +/- 0.63 0.003% * 0.0832% (0.57 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HG LEU 123 13.88 +/- 1.48 0.002% * 0.0832% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HG LEU 123 14.83 +/- 1.16 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 2.12 +/- 0.01 99.979% * 99.9316% (0.69 10.00 4.44 202.87) = 100.000% kept HG3 LYS+ 121 - HG LEU 123 9.16 +/- 0.73 0.018% * 0.0486% (0.33 1.00 0.02 2.36) = 0.000% HB3 LEU 104 - HG LEU 123 12.38 +/- 0.63 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 = 6.04, residual support = 202.9: * T HA LEU 123 - QD1 LEU 123 2.26 +/- 0.55 99.893% * 99.5102% (1.00 10.00 6.04 202.87) = 100.000% kept HA ASP- 113 - QD1 LEU 123 10.86 +/- 0.71 0.031% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA ILE 56 - QD1 LEU 123 11.70 +/- 1.08 0.016% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% HA PRO 58 - QD1 LEU 123 10.32 +/- 1.06 0.032% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QD1 LEU 123 11.55 +/- 1.05 0.010% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HA LEU 40 - QD1 LEU 123 10.73 +/- 1.09 0.013% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA ASN 35 - QD1 LEU 123 16.60 +/- 1.23 0.001% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QD1 LEU 123 14.54 +/- 1.08 0.002% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HA SER 13 - QD1 LEU 123 19.37 +/- 1.54 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.34 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 = 5.95, residual support = 202.9: * O T HB2 LEU 123 - QD1 LEU 123 2.75 +/- 0.13 98.673% * 99.3293% (1.00 10.00 5.95 202.87) = 100.000% kept HB2 LYS+ 121 - QD1 LEU 123 5.83 +/- 0.18 1.129% * 0.0307% (0.31 1.00 0.02 2.36) = 0.000% QD LYS+ 99 - QD1 LEU 123 9.28 +/- 1.03 0.091% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - QD1 LEU 123 9.54 +/- 1.06 0.071% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 123 12.25 +/- 0.70 0.014% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 123 14.89 +/- 1.29 0.005% * 0.0917% (0.92 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 123 14.71 +/- 0.72 0.005% * 0.0891% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QD1 LEU 123 14.70 +/- 1.12 0.005% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 123 16.32 +/- 0.76 0.002% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QD1 LEU 123 15.09 +/- 1.14 0.004% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 123 18.11 +/- 0.83 0.001% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 83 - QD1 LEU 123 20.56 +/- 1.22 0.001% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.08 A, kept. Peak 1602 (1.63, 0.86, 26.01 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.82, residual support = 202.9: * O T HB3 LEU 123 - QD1 LEU 123 2.99 +/- 0.36 99.935% * 99.6484% (1.00 10.00 5.82 202.87) = 100.000% kept QB ALA 57 - QD1 LEU 123 11.52 +/- 0.82 0.036% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - QD1 LEU 123 15.48 +/- 1.58 0.008% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QD1 LEU 123 13.93 +/- 1.24 0.013% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QD1 LEU 123 15.35 +/- 0.62 0.006% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - QD1 LEU 123 18.52 +/- 1.36 0.002% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.42 A, kept. Peak 1603 (1.85, 0.86, 26.01 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 5.61, residual support = 202.9: * O T HG LEU 123 - QD1 LEU 123 2.11 +/- 0.02 92.171% * 98.8924% (0.69 10.00 5.61 202.87) = 99.995% kept HG3 PRO 68 - QD1 LEU 123 7.42 +/- 2.75 2.135% * 0.1329% (0.92 1.00 0.02 0.02) = 0.003% QB LYS+ 66 - QD1 LEU 123 3.80 +/- 0.99 5.660% * 0.0222% (0.15 1.00 0.02 0.02) = 0.001% HB3 ASP- 105 - QD1 LEU 123 8.42 +/- 0.39 0.024% * 0.1203% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD1 LEU 123 11.60 +/- 0.29 0.003% * 0.0757% (0.53 1.00 0.02 0.02) = 0.000% HB ILE 103 - QD1 LEU 123 14.94 +/- 0.56 0.001% * 0.1291% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 41 - QD1 LEU 123 12.94 +/- 1.12 0.002% * 0.0400% (0.28 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD1 LEU 123 15.09 +/- 0.98 0.001% * 0.1045% (0.73 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD1 LEU 123 14.70 +/- 0.67 0.001% * 0.0592% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD1 LEU 123 16.88 +/- 1.32 0.000% * 0.0989% (0.69 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD1 LEU 123 13.41 +/- 0.99 0.002% * 0.0252% (0.18 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD1 LEU 123 18.02 +/- 1.34 0.000% * 0.1249% (0.87 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD1 LEU 123 22.80 +/- 0.88 0.000% * 0.0815% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD1 LEU 123 23.70 +/- 0.65 0.000% * 0.0931% (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 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 2.07 +/- 0.06 99.920% * 99.7540% (1.00 10.00 4.92 202.87) = 100.000% kept HG3 LYS+ 121 - QD1 LEU 123 7.34 +/- 0.65 0.068% * 0.0486% (0.49 1.00 0.02 2.36) = 0.000% T HB3 LEU 104 - QD1 LEU 123 9.41 +/- 0.64 0.012% * 0.1974% (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 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 2.81 +/- 0.22 99.910% * 99.5102% (1.00 10.00 4.76 202.87) = 100.000% kept HA PRO 58 - QD2 LEU 123 11.22 +/- 0.77 0.028% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA ILE 56 - QD2 LEU 123 13.16 +/- 0.76 0.011% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QD2 LEU 123 11.97 +/- 0.52 0.020% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QD2 LEU 123 13.51 +/- 0.84 0.010% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HA LEU 40 - QD2 LEU 123 12.58 +/- 0.83 0.015% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QD2 LEU 123 15.24 +/- 0.86 0.005% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HA ASN 35 - QD2 LEU 123 18.31 +/- 1.06 0.002% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HA SER 13 - QD2 LEU 123 19.74 +/- 1.57 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.07 A, kept. Peak 1607 (1.68, 0.82, 23.66 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.85, residual support = 202.9: * O T HB2 LEU 123 - QD2 LEU 123 2.94 +/- 0.34 99.506% * 99.0560% (1.00 10.00 4.85 202.87) = 99.999% kept T HB2 LYS+ 121 - QD2 LEU 123 8.03 +/- 0.21 0.280% * 0.3057% (0.31 10.00 0.02 2.36) = 0.001% QD LYS+ 65 - QD2 LEU 123 9.47 +/- 1.05 0.126% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD2 LEU 123 10.76 +/- 0.85 0.059% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD2 LEU 123 14.41 +/- 0.75 0.009% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD2 LEU 123 16.27 +/- 0.62 0.004% * 0.0888% (0.90 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD2 LEU 123 16.73 +/- 1.25 0.004% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QD2 LEU 123 16.18 +/- 0.95 0.005% * 0.0561% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QD2 LEU 123 16.61 +/- 0.91 0.004% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD2 LEU 123 18.13 +/- 0.57 0.002% * 0.0988% (1.00 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD2 LEU 123 20.15 +/- 0.80 0.001% * 0.0793% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 83 - QD2 LEU 123 22.81 +/- 1.09 0.001% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 4.44 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 = 4.51, residual support = 202.9: * O T HB3 LEU 123 - QD2 LEU 123 2.21 +/- 0.32 99.992% * 99.6484% (1.00 10.00 4.51 202.87) = 100.000% kept QB ALA 57 - QD2 LEU 123 12.51 +/- 0.60 0.005% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - QD2 LEU 123 16.66 +/- 1.47 0.001% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QD2 LEU 123 15.65 +/- 1.02 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QD2 LEU 123 17.00 +/- 0.56 0.001% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - QD2 LEU 123 19.65 +/- 1.17 0.000% * 0.0197% (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 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 2.12 +/- 0.01 93.911% * 98.6685% (0.69 10.00 4.44 202.87) = 99.998% kept QB LYS+ 66 - QD2 LEU 123 3.86 +/- 0.85 5.632% * 0.0222% (0.15 1.00 0.02 0.02) = 0.001% HG3 PRO 68 - QD2 LEU 123 7.53 +/- 2.18 0.447% * 0.1326% (0.92 1.00 0.02 0.02) = 0.001% HB3 ASP- 105 - QD2 LEU 123 10.86 +/- 0.36 0.005% * 0.1200% (0.84 1.00 0.02 0.02) = 0.000% T HB ILE 56 - QD2 LEU 123 15.03 +/- 0.86 0.001% * 0.2516% (0.18 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD2 LEU 123 13.79 +/- 0.31 0.001% * 0.0756% (0.53 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD2 LEU 123 16.39 +/- 0.82 0.000% * 0.1043% (0.73 1.00 0.02 0.02) = 0.000% HB ILE 103 - QD2 LEU 123 17.31 +/- 0.51 0.000% * 0.1288% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 41 - QD2 LEU 123 15.09 +/- 0.80 0.001% * 0.0399% (0.28 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD2 LEU 123 19.20 +/- 1.14 0.000% * 0.1246% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD2 LEU 123 18.50 +/- 1.15 0.000% * 0.0987% (0.69 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD2 LEU 123 17.10 +/- 0.66 0.000% * 0.0591% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD2 LEU 123 24.75 +/- 0.77 0.000% * 0.0813% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD2 LEU 123 25.93 +/- 0.53 0.000% * 0.0929% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.07 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 2.07 +/- 0.06 99.799% * 99.6081% (1.00 10.00 4.92 202.87) = 100.000% kept QG1 VAL 70 - QD2 LEU 123 6.61 +/- 0.84 0.142% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 123 7.77 +/- 0.80 0.049% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD2 LEU 123 11.76 +/- 1.03 0.004% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - QD2 LEU 123 11.60 +/- 0.54 0.003% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 123 12.51 +/- 1.03 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 = 1.0, residual support = 9.43: * O T QB ALA 124 - HA ALA 124 2.13 +/- 0.02 99.783% * 95.0497% (1.00 10.00 1.00 9.43) = 100.000% kept T HB2 LEU 31 - HA ALA 34 8.00 +/- 0.28 0.037% * 0.1424% (0.07 10.00 0.02 5.13) = 0.000% HG2 LYS+ 38 - HA ALA 34 6.55 +/- 0.27 0.123% * 0.0049% (0.03 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 124 13.57 +/- 0.98 0.002% * 0.1705% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA ALA 34 9.86 +/- 0.75 0.011% * 0.0216% (0.11 1.00 0.02 0.02) = 0.000% T QB ALA 124 - HA ALA 34 15.02 +/- 1.44 0.001% * 0.2201% (0.12 10.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 34 8.52 +/- 0.61 0.027% * 0.0068% (0.04 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 124 12.61 +/- 1.35 0.003% * 0.0587% (0.31 1.00 0.02 0.02) = 0.000% T HB2 LEU 31 - HA ALA 124 23.36 +/- 1.55 0.000% * 1.2298% (0.65 10.00 0.02 0.02) = 0.000% HG LEU 98 - HA ALA 124 17.30 +/- 1.23 0.000% * 0.1863% (0.98 1.00 0.02 0.02) = 0.000% T QB ALA 84 - HA ALA 124 26.00 +/- 0.92 0.000% * 1.7548% (0.92 10.00 0.02 0.02) = 0.000% T QB ALA 84 - HA ALA 34 18.53 +/- 0.41 0.000% * 0.2032% (0.11 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 34 10.53 +/- 0.53 0.007% * 0.0039% (0.02 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ALA 124 20.36 +/- 1.19 0.000% * 0.1835% (0.97 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 34 14.50 +/- 0.65 0.001% * 0.0197% (0.10 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 124 18.00 +/- 0.88 0.000% * 0.0648% (0.34 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ALA 34 15.63 +/- 0.44 0.001% * 0.0212% (0.11 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ALA 124 18.47 +/- 1.55 0.000% * 0.0423% (0.22 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 124 23.31 +/- 0.67 0.000% * 0.1705% (0.90 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 124 18.72 +/- 1.74 0.000% * 0.0376% (0.20 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 34 13.35 +/- 1.26 0.002% * 0.0044% (0.02 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 124 23.14 +/- 0.83 0.000% * 0.1076% (0.57 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 124 21.42 +/- 0.41 0.000% * 0.0474% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA ALA 34 18.37 +/- 0.52 0.000% * 0.0176% (0.09 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 34 16.54 +/- 0.71 0.000% * 0.0075% (0.04 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 124 21.47 +/- 1.33 0.000% * 0.0333% (0.18 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA ALA 124 29.49 +/- 1.71 0.000% * 0.1522% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 34 21.73 +/- 0.63 0.000% * 0.0197% (0.10 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 34 26.34 +/- 0.73 0.000% * 0.0125% (0.07 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 34 27.14 +/- 0.54 0.000% * 0.0055% (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 = 1.0, residual support = 9.43: * O T HA ALA 124 - QB ALA 124 2.13 +/- 0.02 99.997% * 97.7043% (1.00 10.00 1.00 9.43) = 100.000% kept T HA ALA 34 - QB ALA 124 15.02 +/- 1.44 0.001% * 0.6666% (0.34 10.00 0.02 0.02) = 0.000% HA LEU 115 - QB ALA 124 13.88 +/- 0.45 0.001% * 0.0951% (0.49 1.00 0.02 0.02) = 0.000% T HA ASN 28 - QB ALA 124 21.92 +/- 1.25 0.000% * 1.0281% (0.53 10.00 0.02 0.02) = 0.000% HA GLU- 36 - QB ALA 124 18.97 +/- 1.60 0.000% * 0.1264% (0.65 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QB ALA 124 17.00 +/- 1.20 0.000% * 0.0387% (0.20 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QB ALA 124 22.05 +/- 0.98 0.000% * 0.1915% (0.98 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QB ALA 124 28.05 +/- 0.91 0.000% * 0.1493% (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 1633 (1.63, 1.68, 43.16 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 202.9: * O T HB3 LEU 123 - HB2 LEU 123 1.75 +/- 0.00 100.000% * 97.4949% (1.00 10.00 5.76 202.87) = 100.000% kept T HD3 LYS+ 111 - HB2 LEU 123 18.81 +/- 0.84 0.000% * 0.8744% (0.90 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HB2 LEU 123 20.39 +/- 1.67 0.000% * 0.9749% (1.00 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HB2 LEU 123 19.34 +/- 0.82 0.000% * 0.5520% (0.57 10.00 0.02 0.02) = 0.000% QB ALA 57 - HB2 LEU 123 15.88 +/- 0.26 0.000% * 0.0846% (0.87 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HB2 LEU 123 24.34 +/- 0.99 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 = 5.76, residual support = 202.9: O T HB2 LEU 123 - HB3 LEU 123 1.75 +/- 0.00 99.983% * 96.4170% (0.99 10.00 5.76 202.87) = 100.000% kept HB2 LYS+ 121 - HB3 LEU 123 7.94 +/- 0.68 0.015% * 0.0365% (0.38 1.00 0.02 2.36) = 0.000% T QD LYS+ 65 - HB3 LEU 123 13.43 +/- 0.95 0.001% * 0.3999% (0.41 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HB3 LEU 123 18.61 +/- 1.51 0.000% * 0.9388% (0.97 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB3 LEU 123 19.17 +/- 1.01 0.000% * 0.8125% (0.84 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HB3 LEU 123 18.71 +/- 1.03 0.000% * 0.6293% (0.65 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HB3 LEU 123 11.59 +/- 0.90 0.001% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HB3 LEU 123 16.22 +/- 1.08 0.000% * 0.0365% (0.38 1.00 0.02 0.02) = 0.000% T HB VAL 83 - HB3 LEU 123 27.42 +/- 1.38 0.000% * 0.4735% (0.49 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LEU 123 22.31 +/- 0.88 0.000% * 0.0971% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB3 LEU 123 20.47 +/- 1.11 0.000% * 0.0551% (0.57 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HB3 LEU 123 24.28 +/- 1.03 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 = 5.82, residual support = 202.9: * O T QD1 LEU 123 - HB3 LEU 123 2.99 +/- 0.36 99.481% * 99.6081% (1.00 10.00 5.82 202.87) = 100.000% kept QG1 VAL 70 - HB3 LEU 123 8.00 +/- 0.83 0.394% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB3 LEU 123 10.16 +/- 0.95 0.087% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB3 LEU 123 12.22 +/- 0.84 0.024% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB3 LEU 123 15.33 +/- 1.09 0.007% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HB3 LEU 123 15.13 +/- 1.24 0.007% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.18 A, kept. Peak 1637 (0.82, 1.63, 43.16 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.51, residual support = 202.9: * O T QD2 LEU 123 - HB3 LEU 123 2.21 +/- 0.32 99.940% * 99.9316% (1.00 10.00 4.51 202.87) = 100.000% kept HG3 LYS+ 121 - HB3 LEU 123 9.13 +/- 0.71 0.051% * 0.0486% (0.49 1.00 0.02 2.36) = 0.000% HB3 LEU 104 - HB3 LEU 123 12.22 +/- 0.84 0.008% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.01 A, kept. Peak 1638 (1.85, 1.63, 43.16 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 5.2, residual support = 202.9: * O T HG LEU 123 - HB3 LEU 123 2.70 +/- 0.10 98.994% * 95.7694% (0.69 10.00 5.20 202.87) = 99.997% kept T HG3 PRO 68 - HB3 LEU 123 10.19 +/- 2.79 0.237% * 1.2870% (0.92 10.00 0.02 0.02) = 0.003% QB LYS+ 66 - HB3 LEU 123 6.49 +/- 0.83 0.742% * 0.0215% (0.15 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB3 LEU 123 11.66 +/- 0.81 0.019% * 0.1165% (0.84 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HB3 LEU 123 19.93 +/- 0.87 0.001% * 1.0124% (0.73 10.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HB3 LEU 123 24.30 +/- 1.35 0.000% * 1.2094% (0.87 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB3 LEU 123 15.66 +/- 0.75 0.003% * 0.0734% (0.53 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB3 LEU 123 19.32 +/- 0.88 0.001% * 0.1250% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB3 LEU 123 17.54 +/- 0.71 0.001% * 0.0388% (0.28 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB3 LEU 123 19.32 +/- 1.06 0.001% * 0.0573% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 LEU 123 22.72 +/- 1.58 0.000% * 0.0958% (0.69 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB3 LEU 123 18.73 +/- 0.88 0.001% * 0.0244% (0.18 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB3 LEU 123 29.93 +/- 0.94 0.000% * 0.0789% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB3 LEU 123 31.12 +/- 0.81 0.000% * 0.0902% (0.65 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 = 5.85, residual support = 202.9: * O T HA LEU 123 - HB3 LEU 123 2.65 +/- 0.15 99.981% * 99.5102% (1.00 10.00 5.85 202.87) = 100.000% kept HA ASP- 113 - HB3 LEU 123 14.10 +/- 0.87 0.005% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 LEU 123 15.19 +/- 0.93 0.003% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 LEU 123 14.39 +/- 0.84 0.004% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB3 LEU 123 16.68 +/- 0.97 0.002% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 LEU 123 15.16 +/- 0.65 0.003% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB3 LEU 123 21.40 +/- 1.21 0.000% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB3 LEU 123 19.70 +/- 1.01 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 LEU 123 25.16 +/- 1.83 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.36 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 = 0.981, support = 5.26, residual support = 314.6: * O HD2 LYS+ 121 - HD3 LYS+ 121 1.75 +/- 0.00 93.838% * 69.5241% (1.00 5.21 314.59) = 97.317% kept O HB3 LYS+ 121 - HD3 LYS+ 121 3.42 +/- 0.72 6.141% * 29.2946% (0.31 7.11 314.59) = 2.683% kept HG LEU 104 - HD3 LYS+ 121 8.67 +/- 1.73 0.018% * 0.0824% (0.31 0.02 0.02) = 0.000% HB3 LEU 40 - HD3 LYS+ 121 11.52 +/- 1.73 0.002% * 0.0468% (0.18 0.02 0.02) = 0.000% QD LYS+ 66 - HD3 LYS+ 121 13.96 +/- 0.85 0.000% * 0.2138% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 111 - HD3 LYS+ 121 13.29 +/- 1.80 0.001% * 0.0594% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 65 - HD3 LYS+ 121 19.25 +/- 0.99 0.000% * 0.2646% (0.99 0.02 0.02) = 0.000% QG2 THR 26 - HD3 LYS+ 121 21.29 +/- 0.90 0.000% * 0.2576% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 74 - HD3 LYS+ 121 20.90 +/- 1.05 0.000% * 0.2040% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 74 - HD3 LYS+ 121 20.36 +/- 0.98 0.000% * 0.0528% (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 = 314.6: * O HG2 LYS+ 121 - HD3 LYS+ 121 2.88 +/- 0.21 99.798% * 99.1172% (1.00 6.28 314.59) = 100.000% kept QG2 VAL 107 - HD3 LYS+ 121 9.74 +/- 1.01 0.095% * 0.2913% (0.92 0.02 0.02) = 0.000% HG13 ILE 119 - HD3 LYS+ 121 9.78 +/- 0.82 0.082% * 0.0974% (0.31 0.02 0.98) = 0.000% HG13 ILE 103 - HD3 LYS+ 121 12.18 +/- 1.11 0.023% * 0.1536% (0.49 0.02 0.02) = 0.000% QB ALA 20 - HD3 LYS+ 121 21.17 +/- 0.71 0.001% * 0.2527% (0.80 0.02 0.02) = 0.000% HB3 LEU 31 - HD3 LYS+ 121 19.89 +/- 1.93 0.001% * 0.0877% (0.28 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.02 A, kept. Peak 1660 (0.80, 1.41, 29.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 314.6: * O T HG3 LYS+ 121 - HD3 LYS+ 121 2.58 +/- 0.27 99.925% * 98.9917% (1.00 10.00 5.98 314.59) = 100.000% kept T QD1 ILE 56 - HD3 LYS+ 121 12.59 +/- 1.14 0.011% * 0.6004% (0.61 10.00 0.02 0.02) = 0.000% QD2 LEU 123 - HD3 LYS+ 121 9.44 +/- 0.53 0.060% * 0.0482% (0.49 1.00 0.02 2.36) = 0.000% T QD2 LEU 73 - HD3 LYS+ 121 15.06 +/- 1.28 0.003% * 0.3377% (0.34 10.00 0.02 0.02) = 0.000% HG LEU 31 - HD3 LYS+ 121 20.05 +/- 1.50 0.001% * 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 = 7.15, residual support = 314.6: * O HB2 LYS+ 121 - HD3 LYS+ 121 2.95 +/- 0.44 99.611% * 97.8785% (1.00 1.00 7.15 314.59) = 100.000% kept HB2 LEU 123 - HD3 LYS+ 121 8.23 +/- 0.83 0.342% * 0.0845% (0.31 1.00 0.02 2.36) = 0.000% T HD3 LYS+ 111 - HD3 LYS+ 121 15.40 +/- 2.23 0.007% * 0.7615% (0.28 10.00 0.02 0.02) = 0.000% QD LYS+ 102 - HD3 LYS+ 121 12.81 +/- 1.53 0.027% * 0.1441% (0.53 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HD3 LYS+ 121 17.69 +/- 1.87 0.004% * 0.2456% (0.90 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - HD3 LYS+ 121 18.50 +/- 0.89 0.002% * 0.2733% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 57 - HD3 LYS+ 121 17.27 +/- 0.86 0.003% * 0.0845% (0.31 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HD3 LYS+ 121 19.77 +/- 1.05 0.002% * 0.1661% (0.61 1.00 0.02 0.02) = 0.000% HB VAL 83 - HD3 LYS+ 121 23.70 +/- 1.53 0.001% * 0.2684% (0.98 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HD3 LYS+ 121 20.17 +/- 1.22 0.001% * 0.0934% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.31 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 = 1.0, support = 5.84, residual support = 314.6: * O QE LYS+ 121 - HD3 LYS+ 121 2.32 +/- 0.13 99.865% * 99.2781% (1.00 5.84 314.59) = 100.000% kept HB3 HIS 122 - HD3 LYS+ 121 7.25 +/- 0.65 0.135% * 0.2838% (0.84 0.02 49.17) = 0.000% HG2 GLN 30 - HD3 LYS+ 121 23.67 +/- 1.51 0.000% * 0.2334% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HD3 LYS+ 121 24.91 +/- 1.51 0.000% * 0.1523% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HD3 LYS+ 121 29.42 +/- 1.04 0.000% * 0.0524% (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 = 6.65, residual support = 314.6: * T HA LYS+ 121 - HD3 LYS+ 121 3.57 +/- 0.58 87.730% * 99.1042% (1.00 10.00 6.65 314.59) = 99.988% kept QB SER 117 - HD3 LYS+ 121 6.47 +/- 1.82 11.207% * 0.0828% (0.84 1.00 0.02 0.02) = 0.011% HA ALA 120 - HD3 LYS+ 121 7.68 +/- 0.72 1.007% * 0.0757% (0.76 1.00 0.02 2.56) = 0.001% T HA LYS+ 65 - HD3 LYS+ 121 18.72 +/- 0.89 0.005% * 0.3381% (0.34 10.00 0.02 0.02) = 0.000% HB THR 94 - HD3 LYS+ 121 16.99 +/- 0.93 0.012% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% HA PHE 60 - HD3 LYS+ 121 14.12 +/- 0.77 0.033% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 LYS+ 121 22.19 +/- 1.47 0.002% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HD3 LYS+ 121 26.19 +/- 1.22 0.001% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% QB SER 48 - HD3 LYS+ 121 26.60 +/- 0.91 0.001% * 0.0937% (0.95 1.00 0.02 0.02) = 0.000% QB SER 85 - HD3 LYS+ 121 24.90 +/- 0.95 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 = 7.77, residual support = 314.6: * O T HG2 LYS+ 121 - HB3 LYS+ 121 2.70 +/- 0.26 99.581% * 99.7211% (0.84 10.00 7.77 314.59) = 100.000% kept QG2 VAL 107 - HB3 LYS+ 121 8.49 +/- 0.47 0.110% * 0.0921% (0.77 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB3 LYS+ 121 7.42 +/- 0.64 0.287% * 0.0308% (0.26 1.00 0.02 0.98) = 0.000% HG13 ILE 103 - HB3 LYS+ 121 11.87 +/- 0.88 0.019% * 0.0485% (0.41 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB3 LYS+ 121 19.55 +/- 0.59 0.001% * 0.0799% (0.67 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB3 LYS+ 121 18.99 +/- 1.35 0.001% * 0.0277% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 3.01 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 = 7.1, residual support = 314.6: * O T HG3 LYS+ 121 - HB3 LYS+ 121 2.49 +/- 0.22 99.883% * 99.5295% (0.84 10.00 7.10 314.59) = 100.000% kept QD2 LEU 123 - HB3 LYS+ 121 8.13 +/- 0.23 0.097% * 0.0484% (0.41 1.00 0.02 2.36) = 0.000% T QD2 LEU 73 - HB3 LYS+ 121 13.68 +/- 1.12 0.005% * 0.3395% (0.28 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB3 LYS+ 121 11.15 +/- 0.56 0.015% * 0.0604% (0.51 1.00 0.02 0.02) = 0.000% HG LEU 31 - HB3 LYS+ 121 18.95 +/- 1.14 0.001% * 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 = 8.9, residual support = 314.6: * O T HB2 LYS+ 121 - HB3 LYS+ 121 1.75 +/- 0.00 99.966% * 97.1314% (0.84 10.00 8.90 314.59) = 100.000% kept HB2 LEU 123 - HB3 LYS+ 121 6.82 +/- 0.60 0.032% * 0.0300% (0.26 1.00 0.02 2.36) = 0.000% T QD LYS+ 102 - HB3 LYS+ 121 13.39 +/- 1.21 0.001% * 0.5110% (0.44 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB3 LYS+ 121 16.63 +/- 0.61 0.000% * 0.9692% (0.83 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HB3 LYS+ 121 17.51 +/- 1.06 0.000% * 0.8711% (0.75 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HB3 LYS+ 121 14.83 +/- 0.90 0.000% * 0.2701% (0.23 10.00 0.02 0.02) = 0.000% QB ALA 57 - HB3 LYS+ 121 15.58 +/- 0.40 0.000% * 0.0300% (0.26 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HB3 LYS+ 121 17.79 +/- 0.90 0.000% * 0.0589% (0.51 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LYS+ 121 18.60 +/- 0.56 0.000% * 0.0331% (0.28 1.00 0.02 0.02) = 0.000% HB VAL 83 - HB3 LYS+ 121 22.55 +/- 1.35 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 = 6.78, residual support = 274.9: * QE LYS+ 121 - HB3 LYS+ 121 4.01 +/- 0.33 77.857% * 61.0077% (0.84 1.00 7.05 314.59) = 85.055% kept HB3 HIS 122 - HB3 LYS+ 121 5.13 +/- 0.59 22.138% * 37.6995% (0.70 1.00 5.22 49.17) = 14.945% kept T HG2 GLN 30 - HB3 LYS+ 121 22.18 +/- 0.91 0.003% * 1.1885% (0.57 10.00 0.02 0.02) = 0.000% HB3 ASN 28 - HB3 LYS+ 121 23.98 +/- 0.90 0.002% * 0.0776% (0.37 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HB3 LYS+ 121 27.85 +/- 0.77 0.001% * 0.0267% (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 = 8.28, residual support = 314.6: * O T HA LYS+ 121 - HB3 LYS+ 121 2.85 +/- 0.06 96.719% * 99.1042% (0.84 10.00 8.28 314.59) = 99.997% kept QB SER 117 - HB3 LYS+ 121 5.96 +/- 0.95 2.060% * 0.0828% (0.70 1.00 0.02 0.02) = 0.002% HA ALA 120 - HB3 LYS+ 121 5.97 +/- 0.37 1.195% * 0.0757% (0.64 1.00 0.02 2.56) = 0.001% T HA LYS+ 65 - HB3 LYS+ 121 16.63 +/- 0.68 0.003% * 0.3381% (0.28 10.00 0.02 0.02) = 0.000% HA PHE 60 - HB3 LYS+ 121 11.95 +/- 0.57 0.019% * 0.0276% (0.23 1.00 0.02 0.02) = 0.000% HB THR 94 - HB3 LYS+ 121 15.78 +/- 0.49 0.003% * 0.0982% (0.83 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB3 LYS+ 121 20.29 +/- 1.25 0.001% * 0.0407% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB3 LYS+ 121 24.56 +/- 0.91 0.000% * 0.0982% (0.83 1.00 0.02 0.02) = 0.000% QB SER 48 - HB3 LYS+ 121 25.14 +/- 0.51 0.000% * 0.0937% (0.79 1.00 0.02 0.02) = 0.000% QB SER 85 - HB3 LYS+ 121 24.18 +/- 0.63 0.000% * 0.0407% (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 1672 (1.52, 1.66, 32.89 ppm): 9 chemical-shift based assignments, quality = 0.812, support = 8.75, residual support = 314.6: * O T HB3 LYS+ 121 - HB2 LYS+ 121 1.75 +/- 0.00 84.871% * 55.3563% (0.84 10.00 8.90 314.59) = 87.874% kept O T HD2 LYS+ 121 - HB2 LYS+ 121 2.73 +/- 0.76 15.122% * 42.8727% (0.65 10.00 7.68 314.59) = 12.126% kept T QD LYS+ 66 - HB2 LYS+ 121 12.06 +/- 0.70 0.001% * 0.6396% (0.97 10.00 0.02 0.02) = 0.000% HG LEU 104 - HB2 LYS+ 121 8.95 +/- 0.81 0.006% * 0.0554% (0.84 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 LYS+ 121 12.06 +/- 0.84 0.001% * 0.0481% (0.73 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HB2 LYS+ 121 16.91 +/- 0.69 0.000% * 0.3752% (0.57 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HB2 LYS+ 121 18.26 +/- 0.79 0.000% * 0.4552% (0.69 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HB2 LYS+ 121 18.86 +/- 0.94 0.000% * 0.1653% (0.25 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LYS+ 121 20.01 +/- 0.55 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 = 0.768, support = 7.93, residual support = 309.7: * O T HB3 LYS+ 121 - HA LYS+ 121 2.85 +/- 0.06 42.740% * 52.0655% (0.84 10.00 8.28 314.59) = 74.303% kept T HD2 LYS+ 121 - HA LYS+ 121 3.56 +/- 0.63 16.832% * 40.3240% (0.65 10.00 7.14 314.59) = 22.663% kept O T HG2 LYS+ 65 - HA LYS+ 65 2.92 +/- 0.40 39.474% * 2.2150% (0.04 10.00 5.27 160.99) = 2.920% kept T QD LYS+ 66 - HA LYS+ 65 5.54 +/- 0.43 0.901% * 3.7757% (0.06 10.00 5.49 26.94) = 0.114% T QD LYS+ 66 - HA LYS+ 121 11.80 +/- 0.76 0.009% * 0.6016% (0.97 10.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 121 10.09 +/- 0.50 0.023% * 0.0521% (0.84 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA LYS+ 121 17.62 +/- 0.72 0.001% * 0.3529% (0.57 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 121 20.35 +/- 0.78 0.000% * 0.4282% (0.69 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 65 13.08 +/- 1.01 0.005% * 0.0269% (0.04 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 121 14.23 +/- 0.56 0.003% * 0.0453% (0.73 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HA LYS+ 65 16.63 +/- 0.68 0.001% * 0.0327% (0.05 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HA LYS+ 65 18.64 +/- 1.15 0.001% * 0.0253% (0.04 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 121 21.60 +/- 0.45 0.000% * 0.0303% (0.49 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 65 12.39 +/- 0.67 0.007% * 0.0010% (0.02 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 121 20.84 +/- 0.84 0.000% * 0.0155% (0.25 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 65 15.00 +/- 0.49 0.002% * 0.0019% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 65 18.77 +/- 1.04 0.001% * 0.0033% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 65 20.87 +/- 0.42 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 = 0.978, support = 6.62, residual support = 311.1: * T HD3 LYS+ 121 - HA LYS+ 121 3.57 +/- 0.58 34.329% * 97.6597% (1.00 10.00 6.65 314.59) = 97.752% kept O T HG3 LYS+ 65 - HA LYS+ 65 2.98 +/- 0.75 63.560% * 1.2130% (0.01 10.00 5.27 160.99) = 2.248% kept QB ALA 61 - HA LYS+ 65 6.12 +/- 0.42 1.165% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 121 12.88 +/- 0.46 0.012% * 0.0847% (0.87 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA LYS+ 65 6.80 +/- 0.95 0.783% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA LYS+ 121 13.17 +/- 2.55 0.021% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 121 18.01 +/- 0.59 0.002% * 0.1933% (0.20 10.00 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 121 15.56 +/- 0.39 0.004% * 0.0514% (0.53 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 121 13.11 +/- 0.50 0.010% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 65 11.11 +/- 0.90 0.039% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 61 - HA LYS+ 121 15.03 +/- 0.35 0.005% * 0.0301% (0.31 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 121 22.12 +/- 1.39 0.001% * 0.2435% (0.25 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 121 - HA LYS+ 65 18.72 +/- 0.89 0.001% * 0.0613% (0.06 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 65 13.31 +/- 0.66 0.012% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 121 21.97 +/- 0.93 0.001% * 0.0974% (1.00 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 65 16.64 +/- 0.99 0.003% * 0.0153% (0.02 10.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 65 11.31 +/- 0.45 0.028% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 65 14.51 +/- 1.72 0.008% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 121 22.35 +/- 0.83 0.000% * 0.0592% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 121 26.51 +/- 1.15 0.000% * 0.0942% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 121 25.83 +/- 1.98 0.000% * 0.0592% (0.61 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 65 17.06 +/- 0.66 0.002% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 121 20.55 +/- 0.61 0.001% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 65 13.53 +/- 0.60 0.010% * 0.0009% (0.01 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 121 25.80 +/- 0.91 0.000% * 0.0475% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 65 16.49 +/- 0.42 0.003% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 65 22.01 +/- 1.17 0.001% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 65 21.43 +/- 1.21 0.001% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.01 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 = 6.11, residual support = 230.5: * O T HB2 LEU 115 - HB3 LEU 115 1.75 +/- 0.00 99.770% * 98.6779% (1.00 10.00 6.11 230.54) = 100.000% kept QB GLU- 114 - HB3 LEU 115 5.27 +/- 0.51 0.171% * 0.0305% (0.31 1.00 0.02 15.61) = 0.000% T HB2 LEU 67 - HB3 LEU 40 8.13 +/- 2.29 0.041% * 0.0927% (0.09 10.00 0.02 0.02) = 0.000% HG3 PRO 58 - HB3 LEU 115 8.51 +/- 0.63 0.008% * 0.0985% (1.00 1.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HB3 LEU 115 14.09 +/- 1.44 0.000% * 0.7902% (0.80 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 LEU 40 10.32 +/- 1.88 0.006% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 115 13.44 +/- 1.05 0.001% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 115 12.43 +/- 0.83 0.001% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% T HB2 LEU 115 - HB3 LEU 40 16.57 +/- 0.88 0.000% * 0.1158% (0.12 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 LEU 115 16.88 +/- 2.27 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 40 13.03 +/- 1.56 0.001% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HB ILE 19 - HB3 LEU 115 17.19 +/- 0.69 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HB ILE 19 - HB3 LEU 40 12.44 +/- 1.18 0.001% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HB3 LEU 40 15.34 +/- 0.73 0.000% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HB3 LEU 40 19.89 +/- 0.91 0.000% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 40 25.20 +/- 1.01 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 = 6.98, residual support = 235.8: * O T HB2 LYS+ 112 - HB3 LYS+ 112 1.75 +/- 0.00 99.997% * 98.3538% (1.00 10.00 6.98 235.75) = 100.000% kept HB3 PRO 93 - HB3 LYS+ 112 11.05 +/- 0.72 0.002% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HB3 LYS+ 112 17.97 +/- 0.65 0.000% * 0.9304% (0.95 10.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HB3 LYS+ 112 16.64 +/- 0.44 0.000% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HB3 LYS+ 112 17.13 +/- 1.18 0.000% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 112 14.85 +/- 1.12 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 112 16.98 +/- 0.79 0.000% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HB3 LYS+ 112 22.08 +/- 0.72 0.000% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB3 LYS+ 112 19.45 +/- 0.66 0.000% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB3 LYS+ 112 20.38 +/- 0.61 0.000% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QB LEU 98 - HB3 LYS+ 112 19.83 +/- 0.42 0.000% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HB3 LYS+ 112 26.38 +/- 1.38 0.000% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HB3 LYS+ 112 28.65 +/- 0.75 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 12 - HB3 LYS+ 112 28.38 +/- 2.00 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 2.43 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 = 0.913, support = 4.35, residual support = 235.8: * O HD2 LYS+ 112 - HD3 LYS+ 112 1.75 +/- 0.00 85.308% * 49.9183% (0.95 4.17 235.75) = 85.425% kept O HB3 LYS+ 112 - HD3 LYS+ 112 2.45 +/- 0.35 14.682% * 49.4892% (0.72 5.41 235.75) = 14.575% kept HG3 LYS+ 111 - HD3 LYS+ 112 9.07 +/- 1.03 0.009% * 0.0898% (0.36 0.02 24.84) = 0.000% QG2 THR 94 - HD3 LYS+ 112 12.71 +/- 0.99 0.001% * 0.1916% (0.76 0.02 0.02) = 0.000% HB3 LEU 71 - HD3 LYS+ 112 22.26 +/- 1.11 0.000% * 0.2372% (0.94 0.02 0.02) = 0.000% HG12 ILE 89 - HD3 LYS+ 112 21.56 +/- 1.06 0.000% * 0.0739% (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 = 0.995, support = 6.41, residual support = 310.6: * O HB2 LYS+ 111 - HB3 LYS+ 111 1.75 +/- 0.00 85.059% * 92.2822% (1.00 6.48 314.18) = 98.862% kept QB GLU- 114 - HB3 LYS+ 111 2.81 +/- 0.79 14.939% * 6.0496% (0.57 0.75 2.55) = 1.138% kept HB ILE 119 - HB3 LYS+ 111 10.90 +/- 0.56 0.001% * 0.0634% (0.22 0.02 0.02) = 0.000% HB2 GLN 17 - HB3 LYS+ 111 22.96 +/- 0.70 0.000% * 0.2824% (0.99 0.02 0.02) = 0.000% HB3 PRO 68 - HB3 LYS+ 111 23.36 +/- 1.63 0.000% * 0.2472% (0.87 0.02 0.02) = 0.000% QB GLU- 15 - HB3 LYS+ 111 24.62 +/- 0.86 0.000% * 0.2824% (0.99 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 LYS+ 111 22.32 +/- 2.41 0.000% * 0.1171% (0.41 0.02 0.02) = 0.000% HB ILE 19 - HB3 LYS+ 111 22.03 +/- 0.61 0.000% * 0.1387% (0.49 0.02 0.02) = 0.000% HG3 GLN 30 - HB3 LYS+ 111 25.07 +/- 1.28 0.000% * 0.1387% (0.49 0.02 0.02) = 0.000% HB2 GLN 30 - HB3 LYS+ 111 23.28 +/- 0.96 0.000% * 0.0634% (0.22 0.02 0.02) = 0.000% HB3 GLU- 25 - HB3 LYS+ 111 29.45 +/- 0.59 0.000% * 0.2555% (0.90 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 LYS+ 111 25.10 +/- 0.61 0.000% * 0.0792% (0.28 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 2.21 +/- 0.08 99.960% * 99.7711% (1.00 10.00 3.63 55.05) = 100.000% kept HD3 LYS+ 112 - HA VAL 107 11.35 +/- 0.86 0.006% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA VAL 107 8.91 +/- 0.48 0.025% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 63 - HA VAL 107 10.83 +/- 0.38 0.008% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HA VAL 107 18.23 +/- 1.22 0.000% * 0.0833% (0.84 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HA VAL 107 18.21 +/- 0.78 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA VAL 107 18.55 +/- 1.06 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 2.67 +/- 0.05 99.854% * 99.7501% (1.00 10.00 3.63 55.05) = 100.000% kept HG2 LYS+ 121 - HA VAL 107 10.56 +/- 0.94 0.032% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HA VAL 107 10.19 +/- 0.47 0.034% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA VAL 107 8.91 +/- 0.48 0.078% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 20 - HA VAL 107 17.24 +/- 0.49 0.001% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA VAL 107 18.55 +/- 1.06 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 = 39.3: * O T HB3 ASP- 105 - HA ASP- 105 3.03 +/- 0.01 89.823% * 83.7267% (1.00 10.00 3.00 39.64) = 98.203% kept QB LYS+ 106 - HA ASP- 105 4.51 +/- 0.24 8.793% * 15.6402% (0.87 1.00 4.31 19.49) = 1.796% kept HB ILE 103 - HA ASP- 105 6.55 +/- 0.28 0.930% * 0.0830% (0.99 1.00 0.02 4.46) = 0.001% HG12 ILE 103 - HA ASP- 105 7.46 +/- 0.31 0.425% * 0.0129% (0.15 1.00 0.02 4.46) = 0.000% HG LEU 123 - HA ASP- 105 13.82 +/- 0.51 0.010% * 0.0286% (0.34 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA ASP- 105 18.27 +/- 2.88 0.003% * 0.0821% (0.98 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA ASP- 105 18.17 +/- 0.51 0.002% * 0.0821% (0.98 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA ASP- 105 16.00 +/- 0.38 0.004% * 0.0375% (0.45 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ASP- 105 16.90 +/- 0.36 0.003% * 0.0258% (0.31 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA ASP- 105 21.22 +/- 0.67 0.001% * 0.0792% (0.95 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA ASP- 105 18.47 +/- 1.28 0.002% * 0.0286% (0.34 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA ASP- 105 21.99 +/- 0.64 0.001% * 0.0751% (0.90 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA ASP- 105 23.22 +/- 0.84 0.000% * 0.0835% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA ASP- 105 18.69 +/- 0.61 0.002% * 0.0147% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.87 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 = 39.6: * O T HB2 ASP- 105 - HB3 ASP- 105 1.75 +/- 0.00 99.981% * 99.5527% (0.95 10.00 3.00 39.64) = 100.000% kept HB2 MET 96 - HB3 ASP- 105 8.61 +/- 0.18 0.007% * 0.0638% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 ASP- 105 8.40 +/- 0.63 0.009% * 0.0184% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 70 - HB3 ASP- 105 10.80 +/- 0.78 0.002% * 0.0234% (0.22 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 ASP- 105 14.08 +/- 0.81 0.000% * 0.1032% (0.98 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB3 ASP- 105 18.11 +/- 0.85 0.000% * 0.0638% (0.61 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 ASP- 105 21.73 +/- 0.72 0.000% * 0.1050% (1.00 1.00 0.02 0.02) = 0.000% QG GLN 17 - HB3 ASP- 105 18.41 +/- 0.71 0.000% * 0.0184% (0.18 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 ASP- 105 22.39 +/- 0.56 0.000% * 0.0512% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.44 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 = 0.821, support = 4.95, residual support = 141.5: * O HG2 LYS+ 106 - HG3 LYS+ 106 1.75 +/- 0.00 49.999% * 63.9853% (1.00 1.00 4.79 133.97) = 65.216% kept O HG2 LYS+ 33 - HG3 LYS+ 33 1.75 +/- 0.00 49.999% * 34.1283% (0.49 1.00 5.26 155.75) = 34.784% kept T HB3 LYS+ 111 - HG3 LYS+ 106 11.21 +/- 0.57 0.001% * 0.4124% (0.15 10.00 0.02 0.02) = 0.000% HG2 LYS+ 106 - HG3 LYS+ 102 11.76 +/- 1.01 0.001% * 0.0487% (0.18 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 65 12.06 +/- 1.60 0.001% * 0.0196% (0.07 1.00 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 106 19.27 +/- 1.07 0.000% * 0.2649% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HG3 LYS+ 106 19.42 +/- 1.27 0.000% * 0.2043% (0.76 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HG3 LYS+ 65 17.50 +/- 1.05 0.000% * 0.0857% (0.32 1.00 0.02 0.02) = 0.000% HG2 LYS+ 106 - HG3 LYS+ 33 20.11 +/- 1.26 0.000% * 0.1698% (0.64 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 106 16.52 +/- 1.35 0.000% * 0.0468% (0.18 1.00 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 33 20.75 +/- 1.34 0.000% * 0.1683% (0.63 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HG3 LYS+ 102 17.52 +/- 1.91 0.000% * 0.0372% (0.14 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 33 17.43 +/- 0.97 0.000% * 0.0297% (0.11 1.00 0.02 0.02) = 0.000% HG2 LYS+ 106 - HG3 LYS+ 65 21.79 +/- 1.16 0.000% * 0.1122% (0.42 1.00 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 65 23.05 +/- 1.08 0.000% * 0.1112% (0.42 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 111 - HG3 LYS+ 102 21.91 +/- 1.46 0.000% * 0.0751% (0.03 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG3 LYS+ 65 20.18 +/- 1.00 0.000% * 0.0173% (0.06 1.00 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 102 24.49 +/- 1.02 0.000% * 0.0483% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG3 LYS+ 33 26.80 +/- 0.79 0.000% * 0.0262% (0.10 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 102 23.56 +/- 1.09 0.000% * 0.0085% (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 = 4.25, residual support = 135.8: * O T HG12 ILE 103 - HG13 ILE 103 1.75 +/- 0.00 99.922% * 99.2815% (0.80 10.00 4.25 135.78) = 100.000% kept HB VAL 41 - HG13 ILE 103 7.06 +/- 1.23 0.035% * 0.1145% (0.92 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG13 ILE 103 6.48 +/- 0.35 0.042% * 0.0900% (0.73 1.00 0.02 22.45) = 0.000% HB2 LEU 71 - HG13 ILE 103 11.82 +/- 0.63 0.001% * 0.0702% (0.57 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG13 ILE 103 16.67 +/- 0.68 0.000% * 0.1237% (1.00 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG13 ILE 103 16.85 +/- 0.50 0.000% * 0.1145% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG13 ILE 103 18.11 +/- 0.78 0.000% * 0.0652% (0.53 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG13 ILE 103 19.17 +/- 0.57 0.000% * 0.0752% (0.61 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG13 ILE 103 19.95 +/- 1.37 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 = 178.0: * O HB2 LYS+ 74 - HB3 LYS+ 74 1.75 +/- 0.00 99.967% * 98.1286% (0.80 5.53 178.04) = 100.000% kept QG2 THR 26 - HB3 LYS+ 74 6.89 +/- 0.48 0.030% * 0.2333% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB3 LYS+ 74 11.99 +/- 1.46 0.001% * 0.1988% (0.45 0.02 0.02) = 0.000% HG LEU 115 - HB3 LYS+ 74 16.10 +/- 1.80 0.000% * 0.3046% (0.69 0.02 0.02) = 0.000% HB3 LEU 40 - HB3 LYS+ 74 16.24 +/- 1.18 0.000% * 0.3977% (0.90 0.02 0.02) = 0.000% HG LEU 67 - HB3 LYS+ 74 15.38 +/- 1.34 0.000% * 0.1106% (0.25 0.02 0.02) = 0.000% HB3 LEU 115 - HB3 LYS+ 74 14.52 +/- 0.95 0.000% * 0.0777% (0.18 0.02 0.02) = 0.000% QB ALA 120 - HB3 LYS+ 74 18.22 +/- 0.89 0.000% * 0.3046% (0.69 0.02 0.02) = 0.000% HG LEU 40 - HB3 LYS+ 74 15.60 +/- 1.35 0.000% * 0.0777% (0.18 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB3 LYS+ 74 21.88 +/- 1.34 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 = 5.17, residual support = 214.9: * O T HG12 ILE 89 - HG13 ILE 89 1.75 +/- 0.00 99.998% * 99.3078% (1.00 10.00 5.17 214.89) = 100.000% kept HG2 LYS+ 74 - HG13 ILE 89 11.44 +/- 1.17 0.002% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG13 ILE 89 16.08 +/- 1.05 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HG13 ILE 89 20.54 +/- 0.69 0.000% * 0.4083% (0.41 10.00 0.02 0.02) = 0.000% HG LEU 71 - HG13 ILE 89 17.35 +/- 1.08 0.000% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HG13 ILE 89 17.61 +/- 0.74 0.000% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG13 ILE 89 18.50 +/- 0.76 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG13 ILE 89 21.37 +/- 0.90 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 99.949% * 99.6237% (1.00 10.00 2.81 23.20) = 100.000% kept HA1 GLY 51 - QB ALA 57 8.91 +/- 0.68 0.022% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QB ALA 57 8.69 +/- 0.42 0.023% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QB ALA 57 14.50 +/- 0.76 0.001% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HB THR 77 - QB ALA 57 12.26 +/- 0.64 0.003% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA SER 117 - QB ALA 57 14.30 +/- 0.36 0.001% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HA THR 39 - QB ALA 57 19.14 +/- 0.46 0.000% * 0.0761% (0.76 1.00 0.02 0.02) = 0.000% HA ILE 103 - QB ALA 57 17.87 +/- 0.36 0.000% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HA SER 85 - QB ALA 57 18.34 +/- 0.59 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA MET 11 - QB ALA 57 22.64 +/- 2.80 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.01 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 = 9.75: * O T HA1 GLY 51 - HA2 GLY 51 1.75 +/- 0.00 99.997% * 97.5263% (1.00 10.00 2.81 9.75) = 100.000% kept HA ALA 57 - HA2 GLY 51 10.80 +/- 0.82 0.002% * 0.0846% (0.87 1.00 0.02 0.02) = 0.000% HB THR 77 - HA2 GLY 51 13.32 +/- 0.33 0.001% * 0.0475% (0.49 1.00 0.02 0.02) = 0.000% T HA SER 85 - HA2 GLY 51 20.82 +/- 0.57 0.000% * 0.4747% (0.49 10.00 0.02 0.02) = 0.000% HA GLU- 79 - HA2 GLY 51 17.58 +/- 0.77 0.000% * 0.0923% (0.95 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HA2 GLY 51 15.44 +/- 0.54 0.000% * 0.0401% (0.41 1.00 0.02 0.02) = 0.000% T HA ILE 103 - HA2 GLY 51 26.26 +/- 0.47 0.000% * 0.5915% (0.61 10.00 0.02 0.02) = 0.000% T HA SER 117 - HA2 GLY 51 22.18 +/- 0.58 0.000% * 0.1505% (0.15 10.00 0.02 0.02) = 0.000% T HA THR 39 - HA2 GLY 51 30.97 +/- 0.63 0.000% * 0.9560% (0.98 10.00 0.02 0.02) = 0.000% HA MET 11 - HA2 GLY 51 35.29 +/- 4.13 0.000% * 0.0366% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.75 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 = 65.7: * O QG2 VAL 24 - QG1 VAL 24 2.04 +/- 0.05 99.999% * 97.0762% (1.00 1.00 2.70 65.72) = 100.000% kept T QG1 VAL 107 - QG1 VAL 24 15.99 +/- 1.02 0.000% * 1.7935% (0.25 10.00 0.02 0.02) = 0.000% HG LEU 63 - QG1 VAL 24 19.28 +/- 1.13 0.000% * 0.6941% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG1 VAL 24 23.31 +/- 1.20 0.000% * 0.4362% (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 = 6.24, residual support = 162.1: * O T HG2 GLN 30 - HG3 GLN 30 1.75 +/- 0.00 99.991% * 99.4743% (1.00 10.00 6.24 162.08) = 100.000% kept HB3 ASN 28 - HG3 GLN 30 8.87 +/- 0.50 0.006% * 0.0918% (0.92 1.00 0.02 7.59) = 0.000% QE LYS+ 121 - HB2 LYS+ 111 12.13 +/- 1.93 0.002% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% T HG2 GLN 30 - HB2 PRO 93 18.56 +/- 1.12 0.000% * 0.0775% (0.08 10.00 0.02 0.02) = 0.000% HB3 HIS 122 - HG3 GLN 30 18.51 +/- 0.70 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% T HG2 GLN 30 - HB2 LYS+ 111 26.17 +/- 0.94 0.000% * 0.1999% (0.20 10.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 LYS+ 111 14.99 +/- 0.70 0.000% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HG3 GLN 30 22.31 +/- 1.16 0.000% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 PRO 93 18.04 +/- 1.04 0.000% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 PRO 93 17.04 +/- 0.54 0.000% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 PRO 93 21.31 +/- 0.68 0.000% * 0.0072% (0.07 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 LYS+ 111 27.88 +/- 0.88 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 = 4.54, residual support = 155.7: * O QE LYS+ 33 - HG2 LYS+ 33 2.75 +/- 0.35 95.819% * 96.0742% (1.00 4.54 155.75) = 99.995% kept HB2 ASP- 78 - QG LYS+ 81 5.13 +/- 0.23 2.974% * 0.1311% (0.31 0.02 0.99) = 0.004% HB2 ASP- 76 - QG LYS+ 81 6.43 +/- 0.48 0.827% * 0.0451% (0.11 0.02 0.02) = 0.000% HB2 ASN 35 - HG2 LYS+ 33 8.08 +/- 0.97 0.212% * 0.1443% (0.34 0.02 0.70) = 0.000% HB2 ASN 28 - HG2 LYS+ 33 10.37 +/- 0.73 0.050% * 0.4148% (0.98 0.02 0.02) = 0.000% HB2 ASP- 86 - QG LYS+ 81 9.66 +/- 0.30 0.062% * 0.1392% (0.33 0.02 0.02) = 0.000% HB2 ASP- 86 - HG2 LYS+ 106 13.25 +/- 1.38 0.012% * 0.1763% (0.42 0.02 0.02) = 0.000% HB2 ASN 69 - HG2 LYS+ 33 11.68 +/- 1.34 0.024% * 0.0653% (0.15 0.02 0.02) = 0.000% HB2 ASN 28 - QG LYS+ 81 14.48 +/- 0.45 0.006% * 0.1986% (0.47 0.02 0.02) = 0.000% QE LYS+ 65 - HG2 LYS+ 33 16.81 +/- 1.53 0.003% * 0.3795% (0.90 0.02 0.02) = 0.000% HB2 ASP- 86 - HG2 LYS+ 33 18.53 +/- 0.54 0.001% * 0.2907% (0.69 0.02 0.02) = 0.000% QE LYS+ 33 - HG2 LYS+ 106 19.45 +/- 1.32 0.001% * 0.2566% (0.61 0.02 0.02) = 0.000% HB2 ASN 28 - HG2 LYS+ 106 19.61 +/- 1.50 0.001% * 0.2515% (0.59 0.02 0.02) = 0.000% QE LYS+ 33 - QG LYS+ 81 18.98 +/- 1.51 0.001% * 0.2026% (0.48 0.02 0.02) = 0.000% HB2 ASN 35 - HG2 LYS+ 106 17.99 +/- 1.77 0.002% * 0.0875% (0.21 0.02 0.02) = 0.000% QE LYS+ 65 - HG2 LYS+ 106 20.83 +/- 1.16 0.001% * 0.2301% (0.54 0.02 0.02) = 0.000% HB2 ASP- 76 - HG2 LYS+ 33 18.51 +/- 0.98 0.001% * 0.0942% (0.22 0.02 0.02) = 0.000% QE LYS+ 65 - QG LYS+ 81 21.20 +/- 1.28 0.001% * 0.1817% (0.43 0.02 0.02) = 0.000% HB2 ASP- 78 - HG2 LYS+ 33 23.17 +/- 0.92 0.000% * 0.2737% (0.65 0.02 0.02) = 0.000% HB2 ASP- 78 - HG2 LYS+ 106 21.21 +/- 1.16 0.001% * 0.1660% (0.39 0.02 0.02) = 0.000% HB2 ASP- 76 - HG2 LYS+ 106 19.62 +/- 1.35 0.001% * 0.0571% (0.14 0.02 0.02) = 0.000% HB2 ASN 35 - QG LYS+ 81 21.61 +/- 0.95 0.000% * 0.0691% (0.16 0.02 0.02) = 0.000% HB2 ASN 69 - HG2 LYS+ 106 20.11 +/- 1.33 0.001% * 0.0396% (0.09 0.02 0.02) = 0.000% HB2 ASN 69 - QG LYS+ 81 27.05 +/- 0.51 0.000% * 0.0313% (0.07 0.02 0.02) = 0.000% Distance limit 3.84 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 = 155.7: * O T HG2 LYS+ 33 - QB LYS+ 33 2.25 +/- 0.07 99.996% * 98.2551% (1.00 10.00 5.67 155.75) = 100.000% kept T HG2 LYS+ 106 - QB LYS+ 33 17.94 +/- 1.36 0.000% * 0.7509% (0.76 10.00 0.02 0.02) = 0.000% T QG LYS+ 81 - QB LYS+ 33 18.18 +/- 0.64 0.000% * 0.8207% (0.84 10.00 0.02 0.02) = 0.000% HG LEU 104 - QB LYS+ 33 13.92 +/- 0.75 0.002% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 33 15.36 +/- 0.66 0.001% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QB LYS+ 33 18.84 +/- 1.06 0.000% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 33 23.92 +/- 0.79 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 = 4.58, residual support = 213.0: * QE LYS+ 38 - HA LYS+ 38 4.63 +/- 0.15 70.098% * 98.0476% (1.00 1.00 4.58 213.06) = 99.952% kept QE LYS+ 99 - HA LYS+ 38 7.12 +/- 0.66 6.462% * 0.3839% (0.90 1.00 0.02 0.02) = 0.036% QE LYS+ 38 - HA GLU- 100 6.58 +/- 0.66 9.734% * 0.0259% (0.06 1.00 0.02 0.02) = 0.004% QE LYS+ 99 - HA GLU- 100 6.52 +/- 0.33 9.440% * 0.0232% (0.05 1.00 0.02 38.86) = 0.003% QE LYS+ 102 - HA LYS+ 38 11.08 +/- 1.39 0.519% * 0.3951% (0.92 1.00 0.02 0.02) = 0.003% QE LYS+ 102 - HA GLU- 100 8.19 +/- 0.82 3.332% * 0.0239% (0.06 1.00 0.02 0.02) = 0.001% T HB3 TRP 27 - HA LYS+ 38 16.81 +/- 0.60 0.032% * 0.9530% (0.22 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - HA LYS+ 38 14.16 +/- 0.60 0.089% * 0.0847% (0.20 1.00 0.02 0.02) = 0.000% T HB3 TRP 27 - HA GLU- 100 16.16 +/- 0.63 0.040% * 0.0576% (0.01 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - HA GLU- 100 11.89 +/- 0.46 0.253% * 0.0051% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.07 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 = 0.92, support = 4.57, residual support = 159.1: * O T QE LYS+ 65 - HG3 LYS+ 65 2.51 +/- 0.55 58.477% * 54.8141% (1.00 10.00 4.28 160.99) = 64.608% kept O T QE LYS+ 33 - HG3 LYS+ 33 2.76 +/- 0.61 41.362% * 42.4513% (0.77 10.00 5.09 155.75) = 35.392% kept HB2 ASN 35 - HG3 LYS+ 33 7.43 +/- 0.58 0.115% * 0.0287% (0.52 1.00 0.02 0.70) = 0.000% HB2 ASN 28 - HG3 LYS+ 33 10.29 +/- 1.76 0.026% * 0.0457% (0.83 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 65 16.63 +/- 1.74 0.001% * 0.4916% (0.90 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 33 17.63 +/- 1.45 0.001% * 0.4733% (0.86 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 102 16.86 +/- 1.31 0.001% * 0.4001% (0.73 10.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 102 11.94 +/- 1.80 0.010% * 0.0271% (0.49 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 106 18.98 +/- 1.04 0.000% * 0.2063% (0.38 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 106 20.44 +/- 0.85 0.000% * 0.2301% (0.42 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 106 13.91 +/- 1.01 0.002% * 0.0212% (0.39 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 102 24.89 +/- 1.41 0.000% * 0.4461% (0.81 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 102 17.65 +/- 1.04 0.001% * 0.0412% (0.75 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 102 18.46 +/- 1.59 0.001% * 0.0430% (0.79 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 33 18.71 +/- 1.28 0.000% * 0.0437% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 106 17.45 +/- 1.25 0.001% * 0.0140% (0.25 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 106 19.63 +/- 0.95 0.000% * 0.0222% (0.41 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 65 24.11 +/- 1.15 0.000% * 0.0529% (0.97 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 65 23.39 +/- 0.80 0.000% * 0.0332% (0.61 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 65 25.79 +/- 0.95 0.000% * 0.0506% (0.92 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 65 22.39 +/- 1.33 0.000% * 0.0206% (0.38 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 33 23.93 +/- 1.38 0.000% * 0.0178% (0.32 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 106 21.88 +/- 0.75 0.000% * 0.0086% (0.16 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 102 29.08 +/- 1.04 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 = 4.72, residual support = 92.4: * O T HB2 GLU- 29 - HG3 GLU- 29 2.60 +/- 0.35 99.970% * 99.1144% (1.00 10.00 4.72 92.35) = 100.000% kept QG GLU- 14 - HG3 GLU- 29 13.98 +/- 2.52 0.013% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% T QG GLN 90 - HG3 GLU- 29 19.75 +/- 1.36 0.001% * 0.4444% (0.45 10.00 0.02 0.02) = 0.000% QG GLU- 15 - HG3 GLU- 29 14.32 +/- 1.67 0.006% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG3 GLU- 29 15.85 +/- 1.13 0.003% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HG3 GLU- 29 16.25 +/- 1.05 0.002% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG3 GLU- 29 16.59 +/- 1.27 0.002% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG3 GLU- 29 18.69 +/- 0.85 0.001% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HG3 GLU- 29 24.41 +/- 0.73 0.000% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HG3 GLU- 29 26.03 +/- 1.57 0.000% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HG3 GLU- 29 25.77 +/- 1.63 0.000% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 6 structures by 0.26 A, kept. Peak 2179 (2.43, 2.16, 36.74 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.35, residual support = 92.4: * O T HG2 GLU- 29 - HG3 GLU- 29 1.75 +/- 0.00 99.999% * 99.6674% (1.00 10.00 4.35 92.35) = 100.000% kept HB3 ASP- 86 - HG3 GLU- 29 14.76 +/- 0.69 0.000% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HG3 GLU- 29 17.64 +/- 0.74 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HG3 GLU- 29 17.74 +/- 0.72 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HG3 GLU- 29 25.44 +/- 1.35 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HG3 GLU- 29 25.96 +/- 1.07 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HB VAL 107 - HG3 GLU- 29 23.28 +/- 0.83 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 = 83.7: * O T QG GLN 17 - HB3 GLN 17 2.40 +/- 0.09 99.988% * 98.5118% (0.76 10.00 4.31 83.73) = 100.000% kept T HB VAL 70 - HB3 GLN 17 11.48 +/- 1.28 0.011% * 1.0767% (0.84 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HB3 GLN 17 18.20 +/- 0.69 0.001% * 0.1278% (0.99 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 GLN 17 17.92 +/- 1.03 0.001% * 0.0730% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 GLN 17 20.37 +/- 0.83 0.000% * 0.0834% (0.65 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 GLN 17 21.57 +/- 1.59 0.000% * 0.0834% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 GLN 17 21.53 +/- 0.71 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 = 83.7: * O T HA GLN 17 - HB3 GLN 17 2.55 +/- 0.24 97.873% * 99.5390% (1.00 10.00 4.00 83.73) = 99.999% kept HA GLU- 15 - HB3 GLN 17 5.53 +/- 0.52 2.051% * 0.0564% (0.57 1.00 0.02 0.75) = 0.001% HA SER 13 - HB3 GLN 17 9.97 +/- 1.44 0.060% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 GLN 17 12.07 +/- 0.96 0.011% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB3 GLN 17 15.26 +/- 0.61 0.003% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HA SER 37 - HB3 GLN 17 18.56 +/- 1.65 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 GLN 17 18.30 +/- 1.21 0.001% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 GLN 17 17.08 +/- 1.15 0.001% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.30 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 = 83.7: * O T HB2 GLN 17 - HB3 GLN 17 1.75 +/- 0.00 99.926% * 97.4347% (1.00 10.00 4.00 83.73) = 99.999% kept T QB GLU- 15 - HB3 GLN 17 6.52 +/- 0.30 0.040% * 0.9743% (1.00 10.00 0.02 0.75) = 0.000% T HB3 PRO 68 - HB3 GLN 17 10.36 +/- 3.46 0.018% * 0.7802% (0.80 10.00 0.02 0.02) = 0.000% HB ILE 19 - HB3 GLN 17 8.31 +/- 0.69 0.010% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HB3 GLN 17 12.68 +/- 0.99 0.001% * 0.4006% (0.41 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 GLN 17 11.09 +/- 2.50 0.004% * 0.0474% (0.49 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HB3 GLN 17 12.85 +/- 0.81 0.001% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HB3 GLN 17 20.51 +/- 0.83 0.000% * 0.0922% (0.95 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HB3 GLN 17 21.28 +/- 0.54 0.000% * 0.0630% (0.65 1.00 0.02 0.02) = 0.000% HB ILE 119 - HB3 GLN 17 17.48 +/- 0.58 0.000% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB3 GLN 17 24.83 +/- 0.62 0.000% * 0.0966% (0.99 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 GLN 17 22.83 +/- 1.49 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 = 0.916, support = 3.1, residual support = 47.1: * O T HB3 GLU- 14 - HA GLU- 14 2.88 +/- 0.16 70.534% * 72.0932% (1.00 10.00 2.96 47.49) = 86.664% kept O T HG3 MET 11 - HA MET 11 3.44 +/- 0.54 29.236% * 26.7625% (0.37 10.00 4.00 44.34) = 13.335% kept T HG3 MET 11 - HA GLU- 14 9.56 +/- 1.16 0.084% * 0.6820% (0.95 10.00 0.02 0.02) = 0.001% T HB3 GLU- 14 - HA MET 11 9.96 +/- 1.98 0.142% * 0.2829% (0.39 10.00 0.02 0.02) = 0.001% HB2 LEU 40 - HA GLU- 14 17.66 +/- 1.83 0.002% * 0.0351% (0.49 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA GLU- 14 22.59 +/- 1.50 0.000% * 0.0625% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLU- 14 20.70 +/- 1.01 0.001% * 0.0200% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HA MET 11 23.58 +/- 3.09 0.000% * 0.0138% (0.19 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA MET 11 29.11 +/- 3.38 0.000% * 0.0245% (0.34 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA MET 11 27.78 +/- 3.12 0.000% * 0.0079% (0.11 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 14 28.78 +/- 1.46 0.000% * 0.0111% (0.15 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA MET 11 35.53 +/- 3.53 0.000% * 0.0044% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 4.00 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 = 63.7: * O T HB2 MET 92 - HA MET 92 2.98 +/- 0.16 99.254% * 99.5277% (1.00 10.00 3.87 63.71) = 100.000% kept HB ILE 56 - HA MET 92 8.27 +/- 1.07 0.270% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA MET 92 7.73 +/- 0.70 0.421% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA MET 92 11.97 +/- 0.25 0.025% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA MET 92 12.15 +/- 0.68 0.025% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA MET 92 16.19 +/- 0.44 0.004% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA MET 92 20.32 +/- 0.67 0.001% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA MET 92 29.64 +/- 0.30 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA MET 92 22.91 +/- 0.64 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HA MET 92 27.81 +/- 2.11 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA MET 92 34.69 +/- 3.59 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 = 1.0, support = 4.18, residual support = 63.7: * O T HB3 MET 92 - HA MET 92 2.54 +/- 0.22 96.038% * 99.1929% (1.00 10.00 4.18 63.71) = 99.997% kept HG3 PRO 93 - HA MET 92 4.43 +/- 0.21 3.823% * 0.0758% (0.76 1.00 0.02 1.31) = 0.003% QG1 ILE 56 - HA MET 92 7.84 +/- 0.50 0.125% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA MET 92 13.04 +/- 0.34 0.006% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HA MET 92 13.57 +/- 0.71 0.005% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA MET 92 15.96 +/- 0.42 0.002% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HA MET 92 23.10 +/- 0.37 0.000% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA MET 92 28.34 +/- 0.43 0.000% * 0.2208% (0.22 10.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA MET 92 22.82 +/- 1.01 0.000% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA MET 92 24.48 +/- 0.49 0.000% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.01 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 = 63.7: * O T HG2 MET 92 - HA MET 92 2.88 +/- 0.29 88.027% * 99.5593% (1.00 10.00 2.49 63.71) = 99.991% kept HG2 PRO 52 - HA MET 92 4.62 +/- 1.26 11.939% * 0.0644% (0.65 1.00 0.02 0.02) = 0.009% QG GLU- 114 - HA MET 92 11.74 +/- 0.70 0.023% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA MET 92 13.36 +/- 0.71 0.011% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA MET 92 24.88 +/- 0.64 0.000% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA MET 92 30.81 +/- 0.57 0.000% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% QB MET 11 - HA MET 92 31.13 +/- 3.03 0.000% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.07 A, kept. Peak 2224 (2.24, 4.91, 52.55 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 63.7: * O T HG3 MET 92 - HA MET 92 3.19 +/- 0.58 98.628% * 99.3565% (1.00 10.00 3.97 63.71) = 99.999% kept QG GLN 90 - HA MET 92 7.86 +/- 1.03 1.216% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% T HB2 ASP- 44 - HA MET 92 11.84 +/- 0.34 0.056% * 0.1966% (0.20 10.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA MET 92 11.14 +/- 0.63 0.079% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA MET 92 16.35 +/- 0.51 0.008% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA MET 92 17.04 +/- 0.24 0.006% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA MET 92 18.06 +/- 1.01 0.004% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA MET 92 23.99 +/- 0.76 0.001% * 0.0974% (0.98 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA MET 92 24.59 +/- 1.70 0.001% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA MET 92 28.20 +/- 0.62 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HA MET 92 24.28 +/- 1.09 0.001% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.88 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 = 0.91, support = 0.0197, residual support = 0.557: HB VAL 108 - QB LYS+ 106 4.30 +/- 0.07 98.463% * 5.6720% (0.92 1.00 0.02 0.56) = 98.626% kept T HB2 GLN 30 - QB LYS+ 106 15.22 +/- 0.99 0.054% * 61.4442% (1.00 10.00 0.02 0.02) = 0.588% HB ILE 119 - QB LYS+ 106 11.66 +/- 0.44 0.258% * 6.1444% (1.00 1.00 0.02 0.02) = 0.280% HB2 PRO 93 - QB LYS+ 106 11.11 +/- 0.31 0.336% * 3.4787% (0.57 1.00 0.02 0.02) = 0.207% HB2 LYS+ 111 - QB LYS+ 106 9.82 +/- 0.51 0.740% * 1.3680% (0.22 1.00 0.02 0.02) = 0.179% HB3 GLU- 100 - QB LYS+ 106 14.81 +/- 0.43 0.060% * 6.0900% (0.99 1.00 0.02 0.02) = 0.065% HG3 GLN 30 - QB LYS+ 106 17.18 +/- 1.20 0.027% * 5.3298% (0.87 1.00 0.02 0.02) = 0.026% HB2 ARG+ 54 - QB LYS+ 106 18.01 +/- 0.34 0.018% * 5.3298% (0.87 1.00 0.02 0.02) = 0.017% HB3 PRO 68 - QB LYS+ 106 18.82 +/- 1.26 0.016% * 2.9908% (0.49 1.00 0.02 0.02) = 0.008% QB GLU- 15 - QB LYS+ 106 19.09 +/- 1.30 0.015% * 1.0761% (0.18 1.00 0.02 0.02) = 0.003% HB2 GLN 17 - QB LYS+ 106 19.32 +/- 0.64 0.012% * 1.0761% (0.18 1.00 0.02 0.02) = 0.002% Distance limit 3.30 A violated in 20 structures by 1.01 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 2.21 +/- 0.04 99.601% * 99.5163% (0.76 4.64 27.11) = 99.999% kept HN HIS 22 - HA VAL 75 5.64 +/- 0.40 0.398% * 0.2731% (0.49 0.02 0.02) = 0.001% HN VAL 108 - HA VAL 75 16.42 +/- 0.35 0.001% * 0.2106% (0.38 0.02 0.02) = 0.000% Distance limit 2.77 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 = 83.2: O HN VAL 75 - HA VAL 75 2.93 +/- 0.00 99.449% * 99.5914% (0.90 5.14 83.25) = 99.998% kept HN ASP- 78 - HA VAL 75 6.98 +/- 0.14 0.551% * 0.4086% (0.95 0.02 0.02) = 0.002% Distance limit 3.59 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 = 17.7: HA PHE 45 - HB VAL 75 3.09 +/- 0.41 99.955% * 89.9031% (0.45 0.75 17.68) = 99.997% kept HA VAL 41 - HB VAL 75 11.77 +/- 0.78 0.043% * 5.1606% (0.97 0.02 0.02) = 0.002% HA HIS 122 - HB VAL 75 19.44 +/- 1.10 0.002% * 4.9363% (0.92 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.03 A, kept. Peak 2232 (6.85, 1.00, 35.37 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 2.0, residual support = 17.7: QD PHE 45 - HB VAL 75 3.50 +/- 0.28 99.988% * 98.4856% (0.87 2.00 17.68) = 100.000% kept HD2 HIS 122 - HB VAL 75 16.35 +/- 0.98 0.011% * 0.7799% (0.69 0.02 0.02) = 0.000% HE22 GLN 116 - HB VAL 75 22.65 +/- 1.31 0.002% * 0.7345% (0.65 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.04 A, kept. Peak 2233 (6.72, 1.00, 35.37 ppm): 2 chemical-shift based assignments, quality = 0.44, support = 0.02, residual support = 1.07: HZ2 TRP 27 - HB VAL 75 7.17 +/- 1.16 98.366% * 2.4118% (0.20 1.00 0.02 1.78) = 59.798% kept T HZ PHE 72 - HB VAL 75 14.87 +/- 0.89 1.634% * 97.5882% (0.80 10.00 0.02 0.02) = 40.202% kept Distance limit 3.96 A violated in 18 structures by 3.19 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 = 83.2: O HN VAL 75 - HB VAL 75 2.69 +/- 0.41 99.523% * 99.7029% (0.99 4.38 83.25) = 99.999% kept HN ASP- 78 - HB VAL 75 7.69 +/- 0.54 0.477% * 0.2971% (0.65 0.02 0.02) = 0.001% Distance limit 3.15 A violated in 0 structures by 0.07 A, kept. Peak 2235 (6.71, 0.44, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 2.31, residual support = 17.7: T QE PHE 45 - QG1 VAL 75 3.04 +/- 0.23 99.874% * 99.5846% (0.34 10.00 2.31 17.68) = 100.000% kept QD PHE 72 - QG1 VAL 75 9.72 +/- 0.95 0.112% * 0.1536% (0.53 1.00 0.02 0.02) = 0.000% HZ PHE 72 - QG1 VAL 75 13.60 +/- 1.15 0.014% * 0.2618% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.03 A, kept. Peak 2236 (6.86, 0.44, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 2.96, residual support = 17.7: QD PHE 45 - QG1 VAL 75 2.72 +/- 0.39 99.993% * 99.5615% (1.00 2.96 17.68) = 100.000% kept HD2 HIS 122 - QG1 VAL 75 14.65 +/- 1.16 0.006% * 0.2302% (0.34 0.02 0.02) = 0.000% HE22 GLN 116 - QG1 VAL 75 19.84 +/- 1.12 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 = 80.3: HN VAL 75 - QG1 VAL 75 3.23 +/- 0.72 92.135% * 69.9784% (0.90 5.14 83.25) = 96.467% kept HN ASP- 78 - QG1 VAL 75 5.56 +/- 0.74 7.865% * 30.0216% (0.95 2.09 0.02) = 3.533% kept Distance limit 3.68 A violated in 0 structures by 0.00 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 3.08 +/- 0.63 98.655% * 99.1034% (0.41 4.97 27.11) = 99.997% kept HN HIS 22 - QG1 VAL 75 6.74 +/- 0.60 1.270% * 0.1920% (0.20 0.02 0.02) = 0.002% HN VAL 108 - QG1 VAL 75 12.03 +/- 0.73 0.075% * 0.7046% (0.73 0.02 0.02) = 0.001% Distance limit 3.30 A violated in 4 structures by 0.19 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 2.67 +/- 0.66 99.838% * 98.7151% (0.76 0.75 2.49) = 99.999% kept QE LYS+ 81 - QG2 VAL 75 9.04 +/- 0.71 0.158% * 0.6032% (0.18 0.02 0.02) = 0.001% QE LYS+ 111 - QG2 VAL 75 16.47 +/- 0.37 0.004% * 0.6817% (0.20 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.05 A, kept. Peak 2240 (6.37, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.617, support = 0.75, residual support = 10.2: HZ PHE 45 - QG2 VAL 75 4.24 +/- 0.41 40.050% * 63.0260% (0.76 0.75 17.68) = 53.244% kept HZ3 TRP 27 - QG2 VAL 75 3.73 +/- 1.01 59.950% * 36.9740% (0.45 0.75 1.78) = 46.756% kept Distance limit 3.25 A violated in 0 structures by 0.25 A, kept. Peak 2241 (6.69, 0.13, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 2.0, residual support = 17.7: QE PHE 45 - QG2 VAL 75 3.83 +/- 0.30 99.117% * 98.7242% (0.97 2.00 17.68) = 99.991% kept QD PHE 72 - QG2 VAL 75 8.67 +/- 0.48 0.796% * 1.0207% (1.00 0.02 0.02) = 0.008% HZ PHE 72 - QG2 VAL 75 12.53 +/- 0.58 0.087% * 0.2551% (0.25 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.19 A, kept. Peak 2242 (7.33, 0.13, 21.81 ppm): 7 chemical-shift based assignments, quality = 0.784, support = 0.724, residual support = 1.74: HE3 TRP 27 - QG2 VAL 75 2.91 +/- 0.81 80.925% * 70.6999% (0.80 0.73 1.78) = 97.421% kept HD2 HIS 22 - QG2 VAL 75 5.29 +/- 0.77 5.999% * 20.1243% (0.20 0.84 0.02) = 2.056% kept HN THR 23 - QG2 VAL 75 4.45 +/- 0.27 12.741% * 2.3500% (0.97 0.02 0.02) = 0.510% QE PHE 95 - QG2 VAL 75 8.33 +/- 0.56 0.297% * 2.3868% (0.98 0.02 0.02) = 0.012% QD PHE 55 - QG2 VAL 75 14.69 +/- 0.66 0.010% * 2.1122% (0.87 0.02 0.02) = 0.000% HN LEU 67 - QG2 VAL 75 14.36 +/- 0.48 0.010% * 1.5752% (0.65 0.02 0.02) = 0.000% HD1 TRP 49 - QG2 VAL 75 12.79 +/- 0.71 0.018% * 0.7516% (0.31 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 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 = 83.2: HN VAL 75 - QG2 VAL 75 3.28 +/- 0.17 99.133% * 99.5779% (0.90 4.98 83.25) = 99.996% kept HN ASP- 78 - QG2 VAL 75 7.34 +/- 0.22 0.867% * 0.4221% (0.95 0.02 0.02) = 0.004% Distance limit 3.45 A violated in 0 structures by 0.01 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 6.82 +/- 0.54 98.038% * 48.3894% (0.61 0.02 0.02) = 97.911% kept HN VAL 108 - QG2 VAL 75 13.21 +/- 0.38 1.962% * 51.6106% (0.65 0.02 0.02) = 2.089% kept Distance limit 3.86 A violated in 20 structures by 2.94 A, eliminated. Peak unassigned. Peak 2245 (9.13, 2.24, 42.19 ppm): 2 chemical-shift based assignments, quality = 0.152, support = 3.75, residual support = 35.8: O HN ASP- 76 - HB3 ASP- 76 3.12 +/- 0.22 99.997% * 97.1416% (0.15 3.75 35.81) = 100.000% kept HN VAL 108 - HB3 ASP- 76 18.20 +/- 0.59 0.003% * 2.8584% (0.84 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.04 A, kept. Peak 2246 (9.12, 2.90, 42.19 ppm): 9 chemical-shift based assignments, quality = 0.411, support = 3.68, residual support = 35.8: O HN ASP- 76 - HB2 ASP- 76 2.30 +/- 0.30 99.830% * 98.1819% (0.41 3.68 35.81) = 100.000% kept HN HIS 22 - HB2 ASP- 76 6.90 +/- 0.76 0.161% * 0.2569% (0.20 0.02 0.02) = 0.000% HN VAL 108 - HB2 ASP- 76 18.44 +/- 0.40 0.001% * 0.9425% (0.73 0.02 0.02) = 0.000% HN HIS 22 - QE LYS+ 33 12.60 +/- 1.74 0.006% * 0.0383% (0.03 0.02 0.02) = 0.000% HN VAL 108 - QE LYS+ 66 16.96 +/- 0.55 0.001% * 0.1959% (0.15 0.02 0.02) = 0.000% HN ASP- 76 - QE LYS+ 33 16.07 +/- 1.74 0.001% * 0.0796% (0.06 0.02 0.02) = 0.000% HN ASP- 76 - QE LYS+ 66 21.00 +/- 0.67 0.000% * 0.1109% (0.09 0.02 0.02) = 0.000% HN VAL 108 - QE LYS+ 33 22.44 +/- 1.34 0.000% * 0.1406% (0.11 0.02 0.02) = 0.000% HN HIS 22 - QE LYS+ 66 22.03 +/- 0.61 0.000% * 0.0534% (0.04 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 2247 (8.10, 3.58, 65.17 ppm): 4 chemical-shift based assignments, quality = 0.375, support = 0.538, residual support = 0.02: HN LEU 80 - HA THR 77 4.46 +/- 0.53 99.490% * 86.8305% (0.38 0.54 0.02) = 99.969% kept HN CYS 53 - HA THR 77 12.30 +/- 0.74 0.291% * 5.2157% (0.61 0.02 0.02) = 0.018% HN THR 26 - HA THR 77 13.05 +/- 0.43 0.202% * 5.5629% (0.65 0.02 0.02) = 0.013% HN ALA 34 - HA THR 77 19.54 +/- 0.50 0.017% * 2.3909% (0.28 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 14 structures by 0.98 A, eliminated. Peak unassigned. Peak 2248 (8.54, 3.58, 65.17 ppm): 2 chemical-shift based assignments, quality = 0.647, support = 4.62, residual support = 28.8: O HN ASP- 78 - HA THR 77 3.49 +/- 0.04 98.690% * 99.3405% (0.65 4.62 28.76) = 99.991% kept HN VAL 75 - HA THR 77 7.20 +/- 0.26 1.310% * 0.6595% (0.99 0.02 0.34) = 0.009% 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 = 4.04, residual support = 37.8: O HN THR 77 - HA THR 77 2.77 +/- 0.02 100.000% *100.0000% (0.53 4.04 37.78) = 100.000% kept Distance limit 3.41 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 = 8.67: T QD PHE 45 - QG2 THR 77 2.79 +/- 0.23 100.000% *100.0000% (0.80 10.00 2.25 8.67) = 100.000% kept Distance limit 3.09 A violated in 0 structures by 0.01 A, kept. Peak 2251 (8.47, 1.30, 23.34 ppm): 5 chemical-shift based assignments, quality = 0.866, support = 3.59, residual support = 12.0: HN THR 46 - QG2 THR 77 2.61 +/- 0.27 66.988% * 98.1632% (0.87 3.60 12.03) = 99.783% kept HN MET 92 - QG2 THR 77 4.07 +/- 1.81 32.964% * 0.4322% (0.69 0.02 0.02) = 0.216% HN LYS+ 74 - QG2 THR 77 9.17 +/- 0.34 0.044% * 0.6167% (0.98 0.02 0.02) = 0.000% HN LYS+ 112 - QG2 THR 77 13.75 +/- 0.53 0.003% * 0.3310% (0.53 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 77 26.18 +/- 3.47 0.000% * 0.4569% (0.73 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 2252 (9.28, 1.30, 23.34 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 4.04, residual support = 37.8: HN THR 77 - QG2 THR 77 1.98 +/- 0.10 100.000% *100.0000% (0.87 4.04 37.78) = 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 3.33 +/- 0.52 99.877% * 98.6222% (0.61 1.50 8.19) = 99.998% kept HA LEU 71 - HB2 LYS+ 74 10.74 +/- 0.68 0.123% * 1.3778% (0.64 0.02 0.02) = 0.002% Distance limit 3.64 A violated in 0 structures by 0.05 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 2.41 +/- 0.44 99.977% * 99.2963% (0.76 2.96 8.19) = 100.000% kept HA LEU 71 - HB3 LYS+ 74 11.36 +/- 0.53 0.023% * 0.7037% (0.80 0.02 0.02) = 0.000% Distance limit 3.56 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 = 178.0: O HA LYS+ 74 - HB3 LYS+ 74 2.99 +/- 0.06 99.972% * 99.6661% (0.80 6.18 178.04) = 100.000% kept HA THR 94 - HB3 LYS+ 74 12.62 +/- 0.56 0.018% * 0.2442% (0.61 0.02 0.02) = 0.000% HA MET 92 - HB3 LYS+ 74 13.99 +/- 0.52 0.010% * 0.0896% (0.22 0.02 0.02) = 0.000% Distance limit 3.51 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 = 129.8: O T HA PRO 93 - HB2 PRO 93 2.30 +/- 0.00 100.000% * 99.9221% (0.49 10.00 5.98 129.77) = 100.000% kept T HA PRO 93 - HG3 GLN 30 18.33 +/- 1.34 0.000% * 0.0779% (0.04 10.00 0.02 0.02) = 0.000% Distance limit 3.35 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 = 0.546, support = 1.31, residual support = 0.947: HB3 MET 92 - HB3 PRO 93 5.59 +/- 0.43 5.808% * 75.1070% (0.41 1.00 1.82 1.31) = 71.927% kept QG1 ILE 56 - HB3 PRO 93 3.21 +/- 0.49 93.941% * 1.8024% (0.90 1.00 0.02 0.02) = 27.919% kept T HD2 LYS+ 111 - HB3 PRO 93 10.96 +/- 0.72 0.072% * 6.2032% (0.31 10.00 0.02 0.02) = 0.073% T HB2 LEU 73 - HB3 PRO 93 13.16 +/- 0.75 0.029% * 11.3785% (0.57 10.00 0.02 0.02) = 0.055% QD LYS+ 106 - HB3 PRO 93 11.76 +/- 0.84 0.052% * 1.5359% (0.76 1.00 0.02 0.02) = 0.013% HB ILE 89 - HB3 PRO 93 10.53 +/- 0.30 0.093% * 0.7543% (0.38 1.00 0.02 0.02) = 0.012% QD LYS+ 99 - HB3 PRO 93 19.48 +/- 0.53 0.002% * 1.6093% (0.80 1.00 0.02 0.02) = 0.001% HB3 LYS+ 99 - HB3 PRO 93 20.13 +/- 0.76 0.002% * 1.6093% (0.80 1.00 0.02 0.02) = 0.001% Distance limit 3.29 A violated in 1 structures by 0.12 A, kept. Peak 2258 (2.07, 1.36, 34.10 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 5.96, residual support = 129.8: O HB2 PRO 93 - HB3 PRO 93 1.75 +/- 0.00 99.913% * 98.1665% (0.80 5.96 129.77) = 100.000% kept HG3 PRO 52 - HB3 PRO 93 6.65 +/- 1.43 0.066% * 0.2826% (0.69 0.02 0.54) = 0.000% HB VAL 108 - HB3 PRO 93 8.28 +/- 0.82 0.011% * 0.1691% (0.41 0.02 0.02) = 0.000% HG2 PRO 58 - HB3 PRO 93 9.22 +/- 0.45 0.005% * 0.2826% (0.69 0.02 0.02) = 0.000% HB2 ARG+ 54 - HB3 PRO 93 9.52 +/- 0.41 0.004% * 0.2002% (0.49 0.02 0.02) = 0.000% HB ILE 119 - HB3 PRO 93 13.16 +/- 0.53 0.001% * 0.0916% (0.22 0.02 0.02) = 0.000% HB2 GLN 30 - HB3 PRO 93 18.21 +/- 1.02 0.000% * 0.0916% (0.22 0.02 0.02) = 0.000% HB2 GLU- 14 - HB3 PRO 93 24.22 +/- 2.20 0.000% * 0.3144% (0.76 0.02 0.02) = 0.000% HG2 MET 11 - HB3 PRO 93 31.07 +/- 3.14 0.000% * 0.3294% (0.80 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 PRO 93 24.74 +/- 0.58 0.000% * 0.0720% (0.18 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 = 129.8: O HA PRO 93 - HB3 PRO 93 2.73 +/- 0.00 100.000% *100.0000% (0.92 5.08 129.77) = 100.000% kept Distance limit 3.44 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 7.10 +/- 0.39 100.000% *100.0000% (0.76 0.02 0.02) = 100.000% kept Distance limit 3.95 A violated in 20 structures by 3.15 A, eliminated. Peak unassigned. Peak 2263 (0.74, 2.73, 33.78 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 2.13, residual support = 15.0: QD1 ILE 19 - HG2 GLN 30 3.76 +/- 0.16 97.325% * 96.3080% (0.95 2.13 14.95) = 99.981% kept QG1 VAL 43 - HG2 GLN 30 7.98 +/- 0.99 1.823% * 0.6552% (0.69 0.02 0.02) = 0.013% QG2 VAL 18 - HG2 GLN 30 9.91 +/- 0.57 0.328% * 0.8554% (0.90 0.02 0.02) = 0.003% QG1 VAL 41 - HG2 GLN 30 9.52 +/- 0.46 0.403% * 0.4643% (0.49 0.02 0.02) = 0.002% QG2 THR 46 - HG2 GLN 30 12.19 +/- 0.93 0.106% * 0.9205% (0.97 0.02 0.02) = 0.001% QD2 LEU 104 - HG2 GLN 30 16.34 +/- 0.53 0.015% * 0.7967% (0.84 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.11 A, kept. Peak 2264 (1.52, 2.73, 33.78 ppm): 9 chemical-shift based assignments, quality = 0.607, support = 0.75, residual support = 5.76: T QG2 THR 26 - HG2 GLN 30 2.93 +/- 0.52 99.888% * 87.3618% (0.61 10.00 0.75 5.76) = 99.999% kept T HD3 LYS+ 74 - HG2 GLN 30 12.85 +/- 0.91 0.020% * 2.1746% (0.57 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HG2 GLN 30 10.07 +/- 0.82 0.080% * 0.1310% (0.34 1.00 0.02 0.02) = 0.000% T QD LYS+ 66 - HG2 GLN 30 18.91 +/- 0.69 0.002% * 3.8324% (1.00 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HG2 GLN 30 22.18 +/- 0.91 0.001% * 2.7891% (0.73 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HG2 GLN 30 23.73 +/- 1.55 0.001% * 2.9354% (0.76 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG2 GLN 30 16.67 +/- 1.50 0.006% * 0.2638% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 104 - HG2 GLN 30 17.86 +/- 0.63 0.003% * 0.2789% (0.73 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG2 GLN 30 24.80 +/- 1.01 0.000% * 0.2330% (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 2265 (0.36, 1.19, 32.81 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 6.73, residual support = 235.8: O T HG2 LYS+ 112 - HB3 LYS+ 112 2.88 +/- 0.16 99.983% * 99.8036% (0.95 10.00 6.73 235.75) = 100.000% kept QG1 VAL 42 - HB3 LYS+ 112 13.18 +/- 0.53 0.012% * 0.1018% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 47 - HB3 LYS+ 112 15.21 +/- 0.91 0.005% * 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 = 6.29, residual support = 235.8: O T HA LYS+ 112 - HB3 LYS+ 112 2.72 +/- 0.17 99.994% * 99.8561% (0.73 10.00 6.29 235.75) = 100.000% kept HB2 HIS 122 - HB3 LYS+ 112 16.41 +/- 0.71 0.002% * 0.0617% (0.45 1.00 0.02 0.02) = 0.000% HB THR 46 - HB3 LYS+ 112 15.47 +/- 1.13 0.003% * 0.0306% (0.22 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - HB3 LYS+ 112 26.77 +/- 1.30 0.000% * 0.0516% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.46 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 = 5.7, residual support = 235.8: O HN LYS+ 112 - HB3 LYS+ 112 3.31 +/- 0.12 99.987% * 99.1362% (0.97 5.70 235.75) = 100.000% kept HN THR 46 - HB3 LYS+ 112 17.71 +/- 0.74 0.004% * 0.1353% (0.38 0.02 0.02) = 0.000% HN MET 92 - HB3 LYS+ 112 16.48 +/- 0.81 0.007% * 0.0802% (0.22 0.02 0.02) = 0.000% HN LYS+ 74 - HB3 LYS+ 112 20.55 +/- 0.83 0.002% * 0.2886% (0.80 0.02 0.02) = 0.000% HN MET 11 - HB3 LYS+ 112 36.47 +/- 4.34 0.000% * 0.3596% (1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2268 (8.50, 1.37, 32.81 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 5.71, residual support = 235.8: O HN LYS+ 112 - HB2 LYS+ 112 2.07 +/- 0.06 99.979% * 98.7192% (0.84 5.71 235.75) = 100.000% kept HN LYS+ 74 - HB VAL 42 8.80 +/- 0.71 0.020% * 0.1077% (0.26 0.02 0.02) = 0.000% HN LYS+ 112 - HB VAL 42 17.66 +/- 0.41 0.000% * 0.2915% (0.70 0.02 0.02) = 0.000% HN ASP- 78 - HB VAL 42 17.89 +/- 0.47 0.000% * 0.1190% (0.29 0.02 0.02) = 0.000% HN LYS+ 74 - HB2 LYS+ 112 20.55 +/- 0.73 0.000% * 0.1278% (0.31 0.02 0.02) = 0.000% HN MET 11 - HB VAL 42 23.73 +/- 2.80 0.000% * 0.2258% (0.55 0.02 0.02) = 0.000% HN ASP- 78 - HB2 LYS+ 112 21.25 +/- 0.69 0.000% * 0.1412% (0.34 0.02 0.02) = 0.000% HN MET 11 - HB2 LYS+ 112 37.10 +/- 4.18 0.000% * 0.2678% (0.65 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2269 (5.28, 1.39, 32.90 ppm): 4 chemical-shift based assignments, quality = 0.85, support = 2.76, residual support = 5.95: HA PHE 72 - HB VAL 42 2.82 +/- 0.63 99.603% * 99.2145% (0.85 2.76 5.95) = 99.999% kept HA MET 96 - HB VAL 42 7.97 +/- 0.24 0.388% * 0.1632% (0.19 0.02 0.02) = 0.001% HA PHE 72 - HB2 LYS+ 112 18.97 +/- 0.61 0.002% * 0.5071% (0.60 0.02 0.02) = 0.000% HA MET 96 - HB2 LYS+ 112 15.95 +/- 0.43 0.006% * 0.1152% (0.14 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.01 A, kept. Peak 2270 (8.95, 1.39, 32.90 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 5.53, residual support = 82.5: O HN VAL 42 - HB VAL 42 2.52 +/- 0.11 94.474% * 61.8486% (0.80 5.60 85.23) = 96.666% kept HN LEU 73 - HB VAL 42 4.43 +/- 0.71 5.379% * 37.4627% (0.80 3.39 3.09) = 3.333% kept HN ILE 19 - HB VAL 42 7.75 +/- 0.66 0.131% * 0.0665% (0.24 0.02 0.02) = 0.000% HN LYS+ 106 - HB VAL 42 11.33 +/- 0.36 0.012% * 0.1547% (0.56 0.02 0.02) = 0.000% HN LYS+ 106 - HB2 LYS+ 112 14.29 +/- 0.38 0.003% * 0.1092% (0.40 0.02 0.02) = 0.000% HN LEU 73 - HB2 LYS+ 112 18.98 +/- 0.49 0.001% * 0.1558% (0.57 0.02 0.02) = 0.000% HN VAL 42 - HB2 LYS+ 112 20.45 +/- 0.55 0.000% * 0.1558% (0.57 0.02 0.02) = 0.000% HN ILE 19 - HB2 LYS+ 112 21.34 +/- 0.59 0.000% * 0.0469% (0.17 0.02 0.02) = 0.000% Distance limit 3.28 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 = 0.495, support = 1.69, residual support = 4.75: QD PHE 60 - HB VAL 42 5.74 +/- 0.75 16.534% * 88.2090% (0.66 2.00 5.71) = 69.073% kept QD PHE 55 - HB2 LYS+ 112 4.09 +/- 0.54 82.078% * 7.9504% (0.12 0.99 2.59) = 30.905% kept HE3 TRP 27 - HB VAL 42 9.45 +/- 0.87 0.732% * 0.2878% (0.22 0.02 0.02) = 0.010% HN LYS+ 66 - HB VAL 42 9.66 +/- 0.27 0.504% * 0.3209% (0.24 0.02 0.02) = 0.008% QD PHE 60 - HB2 LYS+ 112 12.78 +/- 0.71 0.097% * 0.6225% (0.47 0.02 0.02) = 0.003% HN LYS+ 81 - HB VAL 42 19.23 +/- 0.52 0.008% * 1.1440% (0.86 0.02 0.02) = 0.000% QD PHE 55 - HB VAL 42 16.01 +/- 0.64 0.026% * 0.2284% (0.17 0.02 0.02) = 0.000% HN LYS+ 66 - HB2 LYS+ 112 17.11 +/- 0.50 0.016% * 0.2265% (0.17 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 LYS+ 112 26.09 +/- 0.65 0.001% * 0.8074% (0.61 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 LYS+ 112 23.36 +/- 0.66 0.003% * 0.2031% (0.15 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.23 A, kept. Peak 2272 (6.71, 1.39, 32.90 ppm): 6 chemical-shift based assignments, quality = 0.462, support = 0.888, residual support = 5.95: T QD PHE 72 - HB VAL 42 3.29 +/- 0.61 91.489% * 80.8108% (0.46 10.00 0.88 5.95) = 98.119% kept HZ PHE 72 - HB VAL 42 5.40 +/- 0.71 8.107% * 17.4751% (0.78 1.00 1.12 5.95) = 1.880% kept QE PHE 45 - HB VAL 42 8.62 +/- 0.30 0.382% * 0.1187% (0.30 1.00 0.02 0.02) = 0.001% T QD PHE 72 - HB2 LYS+ 112 15.89 +/- 0.46 0.010% * 1.2915% (0.32 10.00 0.02 0.02) = 0.000% HZ PHE 72 - HB2 LYS+ 112 17.59 +/- 1.01 0.005% * 0.2202% (0.55 1.00 0.02 0.02) = 0.000% QE PHE 45 - HB2 LYS+ 112 17.19 +/- 0.46 0.007% * 0.0837% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.02 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 2.45 +/- 0.15 99.973% * 95.0954% (0.14 2.86 15.44) = 99.999% kept HN LEU 40 - HA1 GLY 101 9.80 +/- 0.99 0.027% * 4.9046% (1.00 0.02 0.02) = 0.001% Distance limit 3.25 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 2.93 +/- 0.04 99.939% * 98.5294% (0.38 2.86 15.44) = 99.999% kept HN LEU 40 - HA2 GLY 101 10.21 +/- 0.63 0.061% * 1.4706% (0.80 0.02 0.02) = 0.001% Distance limit 3.11 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 = 5.15: O HN SER 13 - HA ALA 12 2.47 +/- 0.21 99.997% * 99.8137% (0.84 1.71 5.15) = 100.000% kept HN VAL 18 - HA ALA 12 14.88 +/- 1.70 0.003% * 0.1863% (0.13 0.02 0.02) = 0.000% Distance limit 3.35 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 = 12.3: O HN ALA 12 - HA ALA 12 2.65 +/- 0.26 99.999% * 98.8499% (0.85 2.38 12.33) = 100.000% kept HN ASN 35 - HA ALA 12 19.73 +/- 3.31 0.001% * 0.5140% (0.53 0.02 0.02) = 0.000% HN PHE 97 - HA ALA 12 27.47 +/- 2.08 0.000% * 0.3181% (0.33 0.02 0.02) = 0.000% HN LEU 115 - HA ALA 12 32.07 +/- 1.99 0.000% * 0.3181% (0.33 0.02 0.02) = 0.000% Distance limit 3.76 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 = 12.3: O HN ALA 12 - QB ALA 12 2.75 +/- 0.26 99.990% * 97.6941% (0.46 2.30 12.33) = 100.000% kept HN ASN 35 - QB ALA 12 16.86 +/- 3.29 0.008% * 1.6115% (0.87 0.02 0.02) = 0.000% HE1 HIS 122 - QB ALA 12 21.43 +/- 2.36 0.001% * 0.3057% (0.17 0.02 0.02) = 0.000% HN LYS+ 99 - QB ALA 12 22.72 +/- 2.62 0.000% * 0.3887% (0.21 0.02 0.02) = 0.000% Distance limit 3.34 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 = 12.1: O HN ALA 12 - HA MET 11 2.60 +/- 0.12 99.805% * 97.5893% (0.65 3.50 12.14) = 100.000% kept HN ALA 12 - HA GLU- 14 7.82 +/- 1.00 0.192% * 0.2191% (0.25 0.02 0.02) = 0.000% HN ASN 35 - HA MET 11 21.48 +/- 4.06 0.001% * 0.1921% (0.22 0.02 0.02) = 0.000% HN ASN 35 - HA GLU- 14 17.05 +/- 2.13 0.002% * 0.0754% (0.09 0.02 0.02) = 0.000% HN PHE 97 - HA GLU- 14 23.08 +/- 1.39 0.000% * 0.2711% (0.31 0.02 0.02) = 0.000% HN PHE 97 - HA MET 11 29.60 +/- 2.99 0.000% * 0.6909% (0.80 0.02 0.02) = 0.000% HN LEU 115 - HA GLU- 14 27.28 +/- 0.95 0.000% * 0.2711% (0.31 0.02 0.02) = 0.000% HN LEU 115 - HA MET 11 34.27 +/- 2.86 0.000% * 0.6909% (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 = 12.1: HN ALA 12 - HG3 MET 11 3.77 +/- 0.27 96.197% * 98.7270% (0.97 3.57 12.14) = 99.992% kept HN ALA 12 - HB3 GLU- 14 8.13 +/- 1.82 3.747% * 0.1961% (0.34 0.02 0.02) = 0.008% HN ASN 35 - HB3 GLU- 14 16.06 +/- 2.68 0.043% * 0.1151% (0.20 0.02 0.02) = 0.000% HN ASN 35 - HG3 MET 11 21.42 +/- 3.72 0.009% * 0.3241% (0.57 0.02 0.02) = 0.000% HN PHE 97 - HB3 GLU- 14 22.70 +/- 1.88 0.003% * 0.0835% (0.15 0.02 0.02) = 0.000% HN PHE 97 - HG3 MET 11 29.56 +/- 2.94 0.001% * 0.2353% (0.41 0.02 0.02) = 0.000% HN LEU 115 - HB3 GLU- 14 27.43 +/- 1.49 0.001% * 0.0835% (0.15 0.02 0.02) = 0.000% HN LEU 115 - HG3 MET 11 34.22 +/- 3.48 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 = 2.11, residual support = 6.66: O HN GLU- 14 - HA SER 13 2.41 +/- 0.15 99.971% * 92.1825% (0.92 2.11 6.66) = 100.000% kept HN GLN 30 - HA SER 13 15.92 +/- 3.33 0.005% * 0.7591% (0.80 0.02 0.02) = 0.000% HN GLU- 14 - HA SER 37 15.64 +/- 2.96 0.005% * 0.4676% (0.49 0.02 0.02) = 0.000% HN GLN 30 - HA SER 37 13.20 +/- 0.27 0.004% * 0.4056% (0.43 0.02 0.02) = 0.000% HN LYS+ 99 - HA SER 37 13.20 +/- 0.34 0.004% * 0.3679% (0.39 0.02 0.02) = 0.000% HN ASP- 86 - HA THR 46 13.57 +/- 0.42 0.004% * 0.4166% (0.44 0.02 0.02) = 0.000% HN GLU- 29 - HA SER 13 17.80 +/- 3.49 0.002% * 0.2926% (0.31 0.02 0.02) = 0.000% HE1 HIS 122 - HA SER 37 16.17 +/- 1.07 0.001% * 0.4056% (0.43 0.02 0.02) = 0.000% HE1 HIS 122 - HA THR 46 17.95 +/- 1.25 0.001% * 0.4594% (0.48 0.02 0.02) = 0.000% HN GLN 30 - HA THR 46 17.63 +/- 0.58 0.001% * 0.4594% (0.48 0.02 0.02) = 0.000% HN GLU- 29 - HA SER 37 14.98 +/- 0.34 0.002% * 0.1564% (0.16 0.02 0.02) = 0.000% HE1 HIS 122 - HA SER 13 22.63 +/- 2.49 0.000% * 0.7591% (0.80 0.02 0.02) = 0.000% HN LYS+ 99 - HA THR 46 20.48 +/- 0.25 0.000% * 0.4166% (0.44 0.02 0.02) = 0.000% HN GLU- 29 - HA THR 46 18.51 +/- 0.48 0.001% * 0.1771% (0.19 0.02 0.02) = 0.000% HN LYS+ 99 - HA SER 13 24.41 +/- 2.43 0.000% * 0.6884% (0.73 0.02 0.02) = 0.000% HN GLU- 14 - HA THR 46 24.07 +/- 2.03 0.000% * 0.5296% (0.56 0.02 0.02) = 0.000% HN ASP- 86 - HA SER 13 29.46 +/- 2.86 0.000% * 0.6884% (0.73 0.02 0.02) = 0.000% HN ASP- 86 - HA SER 37 25.60 +/- 0.35 0.000% * 0.3679% (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 = 0.646, support = 0.02, residual support = 0.02: HN ILE 19 - HA SER 13 12.68 +/- 1.75 20.220% * 21.8157% (0.99 0.02 0.02) = 39.018% kept HN LEU 73 - HA THR 46 11.58 +/- 0.60 29.072% * 7.5418% (0.34 0.02 0.02) = 19.393% kept HN ILE 19 - HA THR 46 13.75 +/- 0.76 10.506% * 13.2032% (0.60 0.02 0.02) = 12.270% kept HN VAL 42 - HA SER 37 12.53 +/- 0.30 18.431% * 6.6588% (0.30 0.02 0.02) = 10.855% kept HN ILE 19 - HA SER 37 15.91 +/- 0.58 4.671% * 11.6574% (0.53 0.02 0.02) = 4.816% kept HN VAL 42 - HA THR 46 14.99 +/- 0.22 6.262% * 7.5418% (0.34 0.02 0.02) = 4.177% kept HN LEU 73 - HA SER 13 16.48 +/- 1.82 3.638% * 12.4613% (0.57 0.02 0.02) = 4.010% kept HN LEU 73 - HA SER 37 15.77 +/- 0.43 4.826% * 6.6588% (0.30 0.02 0.02) = 2.842% kept HN VAL 42 - HA SER 13 17.87 +/- 2.03 2.374% * 12.4613% (0.57 0.02 0.02) = 2.617% kept Distance limit 3.27 A violated in 20 structures by 6.08 A, eliminated. Peak unassigned. Peak 2282 (7.91, 3.88, 64.19 ppm): 8 chemical-shift based assignments, quality = 0.828, support = 3.41, residual support = 25.1: O HN SER 37 - HB3 SER 37 2.46 +/- 0.09 99.989% * 97.3351% (0.83 3.41 25.12) = 100.000% kept HN SER 37 - QB SER 13 15.00 +/- 3.14 0.005% * 0.4370% (0.63 0.02 0.02) = 0.000% HN CYS 21 - QB SER 13 14.88 +/- 2.04 0.004% * 0.1655% (0.24 0.02 0.02) = 0.000% HN CYS 21 - HB3 SER 37 16.33 +/- 0.39 0.001% * 0.2162% (0.31 0.02 0.02) = 0.000% HN ILE 119 - HB3 SER 37 20.84 +/- 0.58 0.000% * 0.4812% (0.70 0.02 0.02) = 0.000% HN ILE 119 - QB SER 13 23.25 +/- 1.60 0.000% * 0.3682% (0.53 0.02 0.02) = 0.000% HN ILE 89 - HB3 SER 37 24.99 +/- 0.52 0.000% * 0.5647% (0.82 0.02 0.02) = 0.000% HN ILE 89 - QB SER 13 27.56 +/- 2.25 0.000% * 0.4321% (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 = 0.658, support = 0.0198, residual support = 0.0198: HA PHE 59 - HB3 GLU- 14 20.74 +/- 1.55 52.163% * 22.8936% (0.69 0.02 0.02) = 65.746% kept HA TRP 87 - HB3 GLU- 14 28.40 +/- 2.24 8.167% * 33.2545% (1.00 0.02 0.02) = 14.953% kept HA LEU 104 - HB3 GLU- 14 26.25 +/- 2.05 13.235% * 12.5086% (0.38 0.02 0.02) = 9.114% kept HA PHE 59 - HG3 MET 11 27.42 +/- 3.55 13.491% * 8.1279% (0.24 0.02 0.02) = 6.037% kept HA TRP 87 - HG3 MET 11 34.96 +/- 3.75 2.623% * 11.8063% (0.35 0.02 0.02) = 1.705% kept HA ASP- 113 - HB3 GLU- 14 30.70 +/- 1.39 4.812% * 5.1424% (0.15 0.02 0.02) = 1.362% kept HA LEU 104 - HG3 MET 11 32.47 +/- 3.19 3.678% * 4.4409% (0.13 0.02 0.02) = 0.899% HA ASP- 113 - HG3 MET 11 37.18 +/- 3.86 1.830% * 1.8257% (0.05 0.02 0.02) = 0.184% Distance limit 3.47 A violated in 20 structures by 15.15 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 = 47.5: O HN GLU- 14 - HB3 GLU- 14 3.02 +/- 0.30 99.781% * 97.8218% (0.92 3.76 47.49) = 100.000% kept HN GLU- 14 - HG3 MET 11 8.98 +/- 0.96 0.178% * 0.1847% (0.33 0.02 0.02) = 0.000% HN GLN 30 - HB3 GLU- 14 13.59 +/- 2.22 0.026% * 0.1922% (0.34 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 GLU- 14 20.74 +/- 2.47 0.002% * 0.5586% (0.99 0.02 0.02) = 0.000% HN GLN 30 - HG3 MET 11 19.69 +/- 3.77 0.012% * 0.0683% (0.12 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 GLU- 14 22.52 +/- 2.29 0.001% * 0.5636% (1.00 0.02 0.02) = 0.000% HE1 HIS 122 - HG3 MET 11 27.10 +/- 3.95 0.000% * 0.1983% (0.35 0.02 0.02) = 0.000% HN LYS+ 99 - HG3 MET 11 28.61 +/- 3.18 0.000% * 0.2001% (0.36 0.02 0.02) = 0.000% HN ASP- 86 - HB3 GLU- 14 26.77 +/- 2.12 0.000% * 0.1567% (0.28 0.02 0.02) = 0.000% HN ASP- 86 - HG3 MET 11 33.04 +/- 3.92 0.000% * 0.0556% (0.10 0.02 0.02) = 0.000% Distance limit 3.59 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 = 47.5: O HN GLU- 14 - HB2 GLU- 14 3.00 +/- 0.68 99.526% * 96.8573% (0.49 3.76 47.49) = 99.999% kept HN GLU- 14 - HG2 MET 11 8.79 +/- 1.17 0.459% * 0.1930% (0.18 0.02 0.02) = 0.001% HN ASN 35 - HB2 GLU- 14 16.01 +/- 2.18 0.009% * 0.4352% (0.41 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 GLU- 14 20.82 +/- 1.89 0.002% * 0.6849% (0.65 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 GLU- 14 22.53 +/- 1.78 0.001% * 0.7688% (0.73 0.02 0.02) = 0.000% HN ASN 35 - HG2 MET 11 20.94 +/- 3.61 0.002% * 0.1630% (0.15 0.02 0.02) = 0.000% HE1 HIS 122 - HG2 MET 11 26.67 +/- 3.96 0.000% * 0.2565% (0.24 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ARG+ 54 22.13 +/- 1.46 0.001% * 0.1007% (0.10 0.02 0.02) = 0.000% HN LYS+ 99 - HG2 MET 11 28.14 +/- 3.13 0.000% * 0.2879% (0.27 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 ARG+ 54 27.35 +/- 0.49 0.000% * 0.1131% (0.11 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ARG+ 54 27.54 +/- 1.90 0.000% * 0.0758% (0.07 0.02 0.02) = 0.000% HN ASN 35 - HB2 ARG+ 54 30.03 +/- 0.77 0.000% * 0.0640% (0.06 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.01 A, kept. Peak 2289 (8.65, 4.41, 56.54 ppm): 9 chemical-shift based assignments, quality = 0.965, support = 2.62, residual support = 7.66: O HN GLY 16 - HA GLU- 15 2.59 +/- 0.19 99.988% * 96.9882% (0.97 2.62 7.66) = 100.000% kept HN GLY 16 - HA LEU 40 13.57 +/- 1.79 0.008% * 0.5987% (0.78 0.02 0.02) = 0.000% HN SER 117 - HA LEU 40 17.81 +/- 0.40 0.001% * 0.4968% (0.65 0.02 0.02) = 0.000% HN GLY 16 - HA ASN 35 16.18 +/- 1.78 0.002% * 0.1373% (0.18 0.02 0.02) = 0.000% HN SER 117 - HA GLU- 15 24.01 +/- 0.63 0.000% * 0.6143% (0.80 0.02 0.02) = 0.000% HN SER 82 - HA LEU 40 22.80 +/- 0.61 0.000% * 0.4261% (0.56 0.02 0.02) = 0.000% HN SER 82 - HA GLU- 15 23.87 +/- 0.82 0.000% * 0.5270% (0.69 0.02 0.02) = 0.000% HN SER 82 - HA ASN 35 22.18 +/- 0.51 0.000% * 0.0977% (0.13 0.02 0.02) = 0.000% HN SER 117 - HA ASN 35 24.70 +/- 0.72 0.000% * 0.1139% (0.15 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 2290 (8.81, 4.13, 56.27 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 6.0, residual support = 101.3: O HN ASN 28 - HA ASN 28 2.78 +/- 0.02 99.999% * 99.6436% (0.84 6.00 101.29) = 100.000% kept HN ASN 69 - HA ASN 28 18.46 +/- 0.66 0.001% * 0.3564% (0.90 0.02 0.02) = 0.000% Distance limit 3.30 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 = 2.54, residual support = 18.2: T HB2 LEU 31 - HA ASN 28 2.52 +/- 0.46 99.660% * 93.5437% (0.38 10.00 2.54 18.23) = 99.999% kept T QB ALA 84 - HA ASN 28 12.07 +/- 0.45 0.014% * 2.4869% (1.00 10.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA ASN 28 9.13 +/- 1.52 0.147% * 0.0621% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA ASN 28 8.60 +/- 0.46 0.088% * 0.0935% (0.38 1.00 0.02 0.14) = 0.000% HG LEU 98 - HA ASN 28 10.63 +/- 0.60 0.028% * 0.2405% (0.97 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA ASN 28 10.31 +/- 0.68 0.040% * 0.1311% (0.53 1.00 0.02 0.83) = 0.000% HB3 ASP- 44 - HA ASN 28 14.16 +/- 0.66 0.005% * 0.1905% (0.76 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA ASN 28 12.23 +/- 0.59 0.012% * 0.0769% (0.31 1.00 0.02 0.02) = 0.000% T QB ALA 124 - HA ASN 28 21.92 +/- 1.25 0.000% * 2.2353% (0.90 10.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ASN 28 16.09 +/- 1.41 0.002% * 0.1025% (0.41 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ASN 28 16.80 +/- 0.90 0.002% * 0.1512% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ASN 28 17.88 +/- 0.70 0.001% * 0.1612% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ASN 28 19.55 +/- 0.68 0.001% * 0.2492% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA ASN 28 22.06 +/- 1.16 0.000% * 0.0769% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ASN 28 25.64 +/- 0.94 0.000% * 0.0769% (0.31 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ASN 28 27.98 +/- 0.64 0.000% * 0.1213% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2292 (0.79, 4.13, 56.27 ppm): 5 chemical-shift based assignments, quality = 0.606, support = 3.0, residual support = 18.2: HG LEU 31 - HA ASN 28 3.21 +/- 0.81 98.675% * 97.1720% (0.61 3.00 18.23) = 99.989% kept QD2 LEU 73 - HA ASN 28 7.57 +/- 0.37 1.317% * 0.8162% (0.76 0.02 0.14) = 0.011% QD1 ILE 56 - HA ASN 28 19.06 +/- 0.50 0.005% * 1.0308% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 121 - HA ASN 28 23.26 +/- 1.12 0.001% * 0.8162% (0.76 0.02 0.02) = 0.000% QD2 LEU 123 - HA ASN 28 21.46 +/- 0.80 0.002% * 0.1648% (0.15 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 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% * 98.8276% (0.97 2.60 5.20) = 100.000% kept HN SER 117 - HA2 GLY 16 22.41 +/- 0.66 0.000% * 0.6310% (0.80 0.02 0.02) = 0.000% HN SER 82 - HA2 GLY 16 26.99 +/- 0.57 0.000% * 0.5413% (0.69 0.02 0.02) = 0.000% Distance limit 3.35 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 = 18.4: O HN GLN 17 - HA2 GLY 16 3.46 +/- 0.04 99.630% * 97.5866% (0.65 3.49 18.43) = 99.999% kept HD21 ASN 69 - HA2 GLY 16 10.74 +/- 2.51 0.323% * 0.3881% (0.45 0.02 0.02) = 0.001% HN ALA 61 - HA2 GLY 16 12.79 +/- 0.73 0.042% * 0.4214% (0.49 0.02 0.02) = 0.000% HN TRP 27 - HA2 GLY 16 19.19 +/- 0.76 0.004% * 0.1336% (0.15 0.02 0.02) = 0.000% HE3 TRP 87 - HA2 GLY 16 26.21 +/- 1.28 0.001% * 0.6932% (0.80 0.02 0.02) = 0.000% HN TRP 87 - HA2 GLY 16 27.41 +/- 0.91 0.000% * 0.4214% (0.49 0.02 0.02) = 0.000% HN ALA 91 - HA2 GLY 16 28.22 +/- 1.22 0.000% * 0.3559% (0.41 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 = 18.4: O HN GLN 17 - HA1 GLY 16 3.23 +/- 0.05 99.388% * 97.5866% (0.65 3.49 18.43) = 99.998% kept HD21 ASN 69 - HA1 GLY 16 9.58 +/- 2.65 0.570% * 0.3881% (0.45 0.02 0.02) = 0.002% HN ALA 61 - HA1 GLY 16 12.14 +/- 0.56 0.037% * 0.4214% (0.49 0.02 0.02) = 0.000% HN TRP 27 - HA1 GLY 16 18.68 +/- 0.90 0.003% * 0.1336% (0.15 0.02 0.02) = 0.000% HE3 TRP 87 - HA1 GLY 16 25.14 +/- 1.40 0.000% * 0.6932% (0.80 0.02 0.02) = 0.000% HN TRP 87 - HA1 GLY 16 26.49 +/- 1.10 0.000% * 0.4214% (0.49 0.02 0.02) = 0.000% HN ALA 91 - HA1 GLY 16 27.45 +/- 1.23 0.000% * 0.3559% (0.41 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 +/- 0.19 100.000% * 97.5109% (0.57 2.60 5.20) = 100.000% kept HN SER 117 - HA1 GLY 16 21.31 +/- 0.89 0.000% * 0.4521% (0.34 0.02 0.02) = 0.000% HN SER 82 - HA1 GLY 16 26.41 +/- 0.79 0.000% * 1.3225% (1.00 0.02 0.02) = 0.000% HN ILE 103 - HA1 GLY 16 23.03 +/- 1.76 0.000% * 0.2623% (0.20 0.02 0.02) = 0.000% HN GLN 90 - HA1 GLY 16 27.37 +/- 1.65 0.000% * 0.4521% (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 = 83.7: O T HB3 GLN 17 - QG GLN 17 2.40 +/- 0.09 98.849% * 99.0943% (0.58 10.00 4.31 83.73) = 99.999% kept QB LYS+ 65 - QG GLN 17 7.45 +/- 1.16 0.303% * 0.1251% (0.74 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB VAL 70 6.44 +/- 0.23 0.276% * 0.0260% (0.15 1.00 0.02 32.88) = 0.000% QB LYS+ 66 - HB VAL 70 6.15 +/- 0.56 0.416% * 0.0109% (0.06 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QG GLN 17 10.56 +/- 1.17 0.017% * 0.1271% (0.75 1.00 0.02 0.02) = 0.000% T HB3 GLN 17 - HB VAL 70 11.48 +/- 1.28 0.010% * 0.2030% (0.12 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - QG GLN 17 9.97 +/- 0.64 0.022% * 0.0533% (0.31 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB VAL 70 8.76 +/- 0.51 0.045% * 0.0256% (0.15 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB VAL 70 9.47 +/- 0.42 0.027% * 0.0066% (0.04 1.00 0.02 2.72) = 0.000% HB2 LYS+ 99 - HB VAL 70 9.99 +/- 0.97 0.023% * 0.0041% (0.02 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB VAL 70 13.22 +/- 0.73 0.004% * 0.0238% (0.14 1.00 0.02 0.02) = 0.000% HB VAL 41 - QG GLN 17 14.92 +/- 1.14 0.002% * 0.0323% (0.19 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QG GLN 17 18.76 +/- 1.25 0.001% * 0.0891% (0.52 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QG GLN 17 19.57 +/- 1.18 0.000% * 0.1163% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QG GLN 17 18.27 +/- 1.18 0.001% * 0.0200% (0.12 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB VAL 70 14.36 +/- 0.83 0.002% * 0.0041% (0.02 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HB VAL 70 18.97 +/- 0.78 0.000% * 0.0182% (0.11 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QG GLN 17 20.16 +/- 1.01 0.000% * 0.0200% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.91 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 = 83.7: HN GLN 17 - QG GLN 17 2.54 +/- 0.47 96.640% * 98.1189% (0.49 5.63 83.73) = 99.998% kept HD21 ASN 69 - HB VAL 70 5.31 +/- 0.95 3.024% * 0.0495% (0.07 0.02 26.27) = 0.002% HN ALA 61 - QG GLN 17 9.84 +/- 0.95 0.134% * 0.2622% (0.37 0.02 0.02) = 0.000% HN GLN 17 - HB VAL 70 9.18 +/- 1.37 0.136% * 0.0714% (0.10 0.02 0.02) = 0.000% HD21 ASN 69 - QG GLN 17 12.17 +/- 1.61 0.029% * 0.2415% (0.34 0.02 0.02) = 0.000% HN ALA 61 - HB VAL 70 10.86 +/- 0.59 0.028% * 0.0537% (0.08 0.02 0.02) = 0.000% HN TRP 27 - QG GLN 17 14.12 +/- 1.33 0.004% * 0.0831% (0.12 0.02 0.02) = 0.000% HE3 TRP 87 - QG GLN 17 21.56 +/- 1.06 0.000% * 0.4314% (0.61 0.02 0.02) = 0.000% HN TRP 87 - QG GLN 17 21.92 +/- 0.91 0.000% * 0.2622% (0.37 0.02 0.02) = 0.000% HE3 TRP 87 - HB VAL 70 18.98 +/- 0.62 0.001% * 0.0884% (0.13 0.02 0.02) = 0.000% HN ALA 91 - QG GLN 17 22.25 +/- 1.11 0.000% * 0.2215% (0.31 0.02 0.02) = 0.000% HN TRP 27 - HB VAL 70 17.34 +/- 0.49 0.002% * 0.0170% (0.02 0.02 0.02) = 0.000% HN TRP 87 - HB VAL 70 21.53 +/- 0.47 0.000% * 0.0537% (0.08 0.02 0.02) = 0.000% HN ALA 91 - HB VAL 70 23.42 +/- 1.10 0.000% * 0.0454% (0.06 0.02 0.02) = 0.000% Distance limit 3.64 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 = 51.2: HN VAL 18 - QG GLN 17 3.56 +/- 0.19 98.556% * 99.7451% (0.76 5.81 51.20) = 99.999% kept HN SER 13 - QG GLN 17 8.49 +/- 1.50 1.164% * 0.0766% (0.17 0.02 0.02) = 0.001% HN VAL 18 - HB VAL 70 9.88 +/- 0.87 0.241% * 0.0703% (0.16 0.02 0.02) = 0.000% HN GLU- 29 - QG GLN 17 14.85 +/- 1.59 0.023% * 0.0766% (0.17 0.02 0.02) = 0.000% HN SER 13 - HB VAL 70 17.48 +/- 2.01 0.008% * 0.0157% (0.03 0.02 0.02) = 0.000% HN GLU- 29 - HB VAL 70 17.26 +/- 0.53 0.008% * 0.0157% (0.03 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.01 A, kept. Peak 2300 (7.70, 1.79, 31.50 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 5.29, residual support = 83.7: O HN GLN 17 - HB3 GLN 17 3.30 +/- 0.25 99.837% * 98.3982% (0.65 5.29 83.73) = 100.000% kept HN ALA 61 - HB3 GLN 17 10.41 +/- 0.85 0.126% * 0.2797% (0.49 0.02 0.02) = 0.000% HD21 ASN 69 - HB3 GLN 17 13.78 +/- 1.98 0.030% * 0.2576% (0.45 0.02 0.02) = 0.000% HN TRP 27 - HB3 GLN 17 17.13 +/- 0.56 0.005% * 0.0886% (0.15 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 GLN 17 24.88 +/- 0.83 0.001% * 0.4601% (0.80 0.02 0.02) = 0.000% HN TRP 87 - HB3 GLN 17 25.33 +/- 0.62 0.001% * 0.2797% (0.49 0.02 0.02) = 0.000% HN ALA 91 - HB3 GLN 17 25.28 +/- 1.17 0.001% * 0.2362% (0.41 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 = 51.2: HN VAL 18 - HB3 GLN 17 3.70 +/- 0.03 99.543% * 99.8372% (1.00 5.47 51.20) = 100.000% kept HN SER 13 - HB3 GLN 17 10.47 +/- 1.95 0.449% * 0.0814% (0.22 0.02 0.02) = 0.000% HN GLU- 29 - HB3 GLN 17 18.06 +/- 0.82 0.008% * 0.0814% (0.22 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.02 A, kept. Peak 2302 (1.80, 4.42, 54.38 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 4.0, residual support = 83.7: O T HB3 GLN 17 - HA GLN 17 2.55 +/- 0.24 98.700% * 99.4149% (0.76 10.00 4.00 83.73) = 99.998% kept QB LYS+ 65 - HA GLN 17 5.73 +/- 0.60 1.193% * 0.1255% (0.97 1.00 0.02 0.02) = 0.002% QB LYS+ 66 - HA GLN 17 8.48 +/- 0.37 0.086% * 0.0535% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA GLN 17 11.11 +/- 0.72 0.017% * 0.1275% (0.98 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA GLN 17 15.77 +/- 0.82 0.002% * 0.0324% (0.25 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA GLN 17 19.34 +/- 1.23 0.001% * 0.0894% (0.69 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA GLN 17 20.70 +/- 1.09 0.000% * 0.1167% (0.90 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HA GLN 17 18.83 +/- 1.32 0.001% * 0.0201% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA GLN 17 21.29 +/- 0.90 0.000% * 0.0201% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.02 A, kept. Peak 2303 (1.80, 2.01, 31.84 ppm): 27 chemical-shift based assignments, quality = 0.185, support = 4.0, residual support = 83.7: O T HB3 GLN 17 - HB2 GLN 17 1.75 +/- 0.00 99.393% * 94.0226% (0.18 10.00 4.00 83.73) = 99.998% kept QB LYS+ 66 - HB3 PRO 68 6.15 +/- 1.89 0.481% * 0.1269% (0.25 1.00 0.02 0.02) = 0.001% T HB3 GLN 17 - QB GLU- 15 6.52 +/- 0.30 0.039% * 1.0553% (0.21 10.00 0.02 0.75) = 0.000% T HB3 GLN 17 - HB3 PRO 68 10.36 +/- 3.46 0.018% * 2.3590% (0.46 10.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB3 PRO 68 7.74 +/- 1.13 0.021% * 0.2979% (0.59 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB2 GLN 17 7.26 +/- 0.79 0.027% * 0.1187% (0.23 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QB GLU- 15 9.67 +/- 1.83 0.009% * 0.1354% (0.27 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QB GLU- 15 9.91 +/- 0.84 0.004% * 0.1333% (0.26 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB3 PRO 68 11.82 +/- 0.47 0.001% * 0.3026% (0.59 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QB GLU- 15 10.78 +/- 0.79 0.002% * 0.0568% (0.11 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB2 GLN 17 10.54 +/- 0.47 0.002% * 0.0506% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 GLN 17 12.22 +/- 0.63 0.001% * 0.1206% (0.24 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB3 PRO 68 18.23 +/- 1.42 0.000% * 0.2768% (0.54 1.00 0.02 0.02) = 0.000% HB VAL 41 - QB GLU- 15 14.28 +/- 1.95 0.001% * 0.0344% (0.07 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB3 PRO 68 15.68 +/- 0.76 0.000% * 0.0770% (0.15 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB3 PRO 68 15.39 +/- 1.70 0.000% * 0.0476% (0.09 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QB GLU- 15 18.33 +/- 2.12 0.000% * 0.1238% (0.24 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HB2 GLN 17 19.39 +/- 1.38 0.000% * 0.0845% (0.17 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QB GLU- 15 16.77 +/- 2.26 0.000% * 0.0213% (0.04 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB2 GLN 17 16.84 +/- 0.78 0.000% * 0.0307% (0.06 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HB3 PRO 68 23.51 +/- 0.82 0.000% * 0.2120% (0.42 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 GLN 17 22.04 +/- 0.99 0.000% * 0.1103% (0.22 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QB GLU- 15 22.66 +/- 1.14 0.000% * 0.0949% (0.19 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB3 PRO 68 20.78 +/- 1.38 0.000% * 0.0476% (0.09 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QB GLU- 15 20.06 +/- 1.90 0.000% * 0.0213% (0.04 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB2 GLN 17 20.59 +/- 1.22 0.000% * 0.0190% (0.04 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 GLN 17 22.37 +/- 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 = 35.6: O HA PRO 68 - HB3 PRO 68 2.43 +/- 0.20 99.104% * 99.4311% (0.19 2.96 35.65) = 99.997% kept HA PRO 68 - QB GLU- 15 7.38 +/- 2.11 0.816% * 0.3008% (0.08 0.02 0.02) = 0.002% HA PRO 68 - HB2 GLN 17 10.09 +/- 2.88 0.080% * 0.2680% (0.07 0.02 0.02) = 0.000% Distance limit 3.37 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 = 51.2: HN VAL 18 - HB2 GLN 17 2.32 +/- 0.10 99.492% * 97.9601% (0.24 5.47 51.20) = 99.999% kept HN SER 13 - QB GLU- 15 6.73 +/- 1.12 0.405% * 0.0897% (0.06 0.02 0.02) = 0.000% HN VAL 18 - HB3 PRO 68 10.79 +/- 2.61 0.028% * 0.8982% (0.61 0.02 0.02) = 0.000% HN VAL 18 - QB GLU- 15 8.15 +/- 0.32 0.057% * 0.4018% (0.27 0.02 0.02) = 0.000% HN SER 13 - HB2 GLN 17 11.40 +/- 1.81 0.012% * 0.0799% (0.05 0.02 0.02) = 0.000% HN SER 13 - HB3 PRO 68 15.43 +/- 3.81 0.004% * 0.2004% (0.14 0.02 0.02) = 0.000% HN GLU- 29 - QB GLU- 15 14.71 +/- 1.56 0.002% * 0.0897% (0.06 0.02 0.02) = 0.000% HN GLU- 29 - HB2 GLN 17 17.30 +/- 0.61 0.001% * 0.0799% (0.05 0.02 0.02) = 0.000% HN GLU- 29 - HB3 PRO 68 21.44 +/- 1.49 0.000% * 0.2004% (0.14 0.02 0.02) = 0.000% Distance limit 3.55 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 = 51.2: O HN VAL 18 - HA GLN 17 2.57 +/- 0.05 99.999% * 99.7203% (0.84 5.47 51.20) = 100.000% kept HN GLU- 29 - HA GLN 17 17.81 +/- 0.70 0.001% * 0.2124% (0.49 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 17 24.85 +/- 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 2.96 +/- 0.29 99.857% * 97.4181% (0.69 10.00 1.22 2.45) = 99.998% kept T QG1 VAL 42 - HA GLN 17 9.22 +/- 0.75 0.139% * 1.1291% (0.49 10.00 0.02 0.02) = 0.002% T QB ALA 47 - HA GLN 17 17.85 +/- 0.78 0.002% * 1.4069% (0.61 10.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HA GLN 17 18.98 +/- 1.14 0.002% * 0.0459% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.09 A, kept. Peak 2308 (8.28, 1.96, 32.56 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 4.99, residual support = 78.5: O HN VAL 18 - HB VAL 18 2.56 +/- 0.40 99.996% * 99.6934% (0.84 4.99 78.49) = 100.000% kept HN GLU- 29 - HB VAL 18 15.83 +/- 0.83 0.003% * 0.2328% (0.49 0.02 0.02) = 0.000% HN ASP- 86 - HB VAL 18 21.00 +/- 0.93 0.001% * 0.0738% (0.15 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 2 structures by 0.06 A, kept. Peak 2309 (2.84, 4.00, 62.64 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 1.5, residual support = 6.4: T HB2 PHE 72 - HA VAL 18 2.88 +/- 0.55 95.274% * 99.1293% (0.49 10.00 1.50 6.40) = 99.987% kept HA ALA 64 - HA VAL 18 5.14 +/- 0.33 4.722% * 0.2662% (0.98 1.00 0.02 8.63) = 0.013% T HB3 ASN 35 - HA VAL 18 16.89 +/- 0.65 0.004% * 0.6045% (0.22 10.00 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.02 A, kept. Peak 2310 (8.94, 4.00, 62.64 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 4.85, residual support = 22.7: O HN ILE 19 - HA VAL 18 2.26 +/- 0.05 99.300% * 98.8383% (0.73 4.85 22.68) = 99.996% kept HN LEU 73 - HA VAL 18 5.33 +/- 0.48 0.664% * 0.5183% (0.92 0.02 0.02) = 0.004% HN VAL 42 - HA VAL 18 8.59 +/- 0.57 0.036% * 0.5183% (0.92 0.02 0.02) = 0.000% HN LYS+ 106 - HA VAL 18 17.92 +/- 0.49 0.000% * 0.1250% (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 = 0.505, support = 0.0197, residual support = 0.881: HG LEU 73 - QG1 VAL 18 5.53 +/- 1.04 36.296% * 8.7275% (0.61 0.02 0.02) = 63.337% kept QB ALA 61 - QG1 VAL 18 4.81 +/- 0.67 57.541% * 2.2202% (0.15 0.02 3.39) = 25.543% kept HG LEU 67 - QG1 VAL 18 9.34 +/- 1.42 1.661% * 14.3572% (1.00 0.02 0.02) = 4.768% kept HG LEU 40 - QG1 VAL 18 10.70 +/- 1.62 0.534% * 14.2618% (0.99 0.02 0.02) = 1.521% kept QG LYS+ 66 - QG1 VAL 18 9.09 +/- 0.77 1.155% * 5.9156% (0.41 0.02 0.02) = 1.366% kept HB3 LEU 67 - QG1 VAL 18 8.97 +/- 1.14 1.661% * 3.5880% (0.25 0.02 0.02) = 1.192% kept HB3 LEU 115 - QG1 VAL 18 11.09 +/- 0.71 0.352% * 14.2618% (0.99 0.02 0.02) = 1.004% kept HB3 LEU 40 - QG1 VAL 18 10.97 +/- 1.56 0.458% * 6.4511% (0.45 0.02 0.02) = 0.591% HG LEU 115 - QG1 VAL 18 12.19 +/- 0.99 0.197% * 9.8840% (0.69 0.02 0.02) = 0.390% QB ALA 120 - QG1 VAL 18 13.08 +/- 0.79 0.125% * 9.8840% (0.69 0.02 0.02) = 0.247% HG2 LYS+ 102 - QG1 VAL 18 18.08 +/- 1.53 0.020% * 10.4487% (0.73 0.02 0.02) = 0.041% Distance limit 2.83 A violated in 20 structures by 1.41 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 = 9.37: T QB ALA 34 - QG1 VAL 41 2.01 +/- 0.24 99.839% * 97.8928% (0.49 10.00 2.96 9.37) = 100.000% kept T QB ALA 34 - QG2 VAL 18 9.88 +/- 0.37 0.009% * 0.7481% (0.37 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - QG2 VAL 18 7.61 +/- 0.64 0.051% * 0.0474% (0.24 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QG1 VAL 41 7.72 +/- 0.45 0.047% * 0.0352% (0.18 1.00 0.02 0.02) = 0.000% T QG2 ILE 56 - QG1 VAL 41 13.18 +/- 0.63 0.002% * 0.6207% (0.31 10.00 0.02 0.02) = 0.000% QG2 THR 77 - QG2 VAL 18 10.35 +/- 0.68 0.007% * 0.0932% (0.46 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QG2 VAL 18 11.89 +/- 0.59 0.003% * 0.1284% (0.64 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QG1 VAL 41 12.96 +/- 0.40 0.002% * 0.1220% (0.61 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QG1 VAL 41 13.72 +/- 0.47 0.001% * 0.1680% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 34 - QD2 LEU 104 8.02 +/- 0.39 0.028% * 0.0053% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 88 - QG1 VAL 41 14.15 +/- 0.42 0.001% * 0.0501% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 88 - QG2 VAL 18 16.57 +/- 0.56 0.000% * 0.0383% (0.19 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QD2 LEU 104 10.72 +/- 0.71 0.006% * 0.0019% (0.01 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QG2 VAL 18 18.29 +/- 0.72 0.000% * 0.0269% (0.13 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD2 LEU 104 15.32 +/- 0.31 0.001% * 0.0066% (0.03 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QD2 LEU 104 14.13 +/- 0.43 0.001% * 0.0033% (0.02 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD2 LEU 104 15.00 +/- 0.55 0.001% * 0.0027% (0.01 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QD2 LEU 104 18.83 +/- 0.51 0.000% * 0.0090% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.01 A, kept. Peak 2313 (1.82, 0.76, 22.78 ppm): 30 chemical-shift based assignments, quality = 0.835, support = 3.64, residual support = 71.7: O T HB VAL 41 - QG1 VAL 41 2.14 +/- 0.01 80.128% * 97.9411% (0.84 10.00 3.64 71.66) = 99.997% kept HB2 LEU 71 - QG1 VAL 41 4.46 +/- 0.49 1.179% * 0.0805% (0.69 1.00 0.02 3.93) = 0.001% QB LYS+ 102 - QD2 LEU 104 2.92 +/- 0.47 17.058% * 0.0053% (0.04 1.00 0.02 0.33) = 0.001% QB LYS+ 65 - QG2 VAL 18 5.60 +/- 0.82 0.366% * 0.0651% (0.55 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QG1 VAL 41 5.99 +/- 0.81 0.213% * 0.0979% (0.84 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QG1 VAL 41 6.30 +/- 0.43 0.133% * 0.0805% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG2 VAL 18 5.05 +/- 0.52 0.547% * 0.0177% (0.15 1.00 0.02 51.20) = 0.000% QB LYS+ 66 - QG2 VAL 18 7.76 +/- 0.76 0.042% * 0.0865% (0.74 1.00 0.02 0.02) = 0.000% T HB VAL 41 - QD2 LEU 104 7.28 +/- 0.68 0.059% * 0.0526% (0.04 10.00 0.02 0.02) = 0.000% T HB VAL 41 - QG2 VAL 18 11.95 +/- 0.53 0.003% * 0.7485% (0.64 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD2 LEU 104 5.72 +/- 0.41 0.233% * 0.0043% (0.04 1.00 0.02 37.61) = 0.000% HB2 LEU 71 - QG2 VAL 18 8.92 +/- 0.46 0.016% * 0.0616% (0.52 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QG1 VAL 41 12.03 +/- 0.35 0.003% * 0.1132% (0.97 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QG2 VAL 18 12.26 +/- 0.98 0.003% * 0.0878% (0.75 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QG1 VAL 41 13.98 +/- 0.28 0.001% * 0.0851% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 123 - QG2 VAL 18 12.97 +/- 1.16 0.002% * 0.0368% (0.31 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 VAL 18 14.00 +/- 1.04 0.001% * 0.0368% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 123 - QG1 VAL 41 14.69 +/- 0.75 0.001% * 0.0482% (0.41 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QG1 VAL 41 17.40 +/- 0.37 0.000% * 0.1149% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QG2 VAL 18 15.82 +/- 0.72 0.001% * 0.0616% (0.52 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QG2 VAL 18 16.41 +/- 0.71 0.000% * 0.0748% (0.64 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD2 LEU 104 10.36 +/- 0.64 0.007% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG1 VAL 41 15.02 +/- 0.81 0.001% * 0.0232% (0.20 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD2 LEU 104 12.64 +/- 0.48 0.002% * 0.0061% (0.05 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QG1 VAL 41 20.08 +/- 1.07 0.000% * 0.0482% (0.41 1.00 0.02 0.02) = 0.000% HG LEU 123 - QD2 LEU 104 12.75 +/- 0.71 0.002% * 0.0026% (0.02 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QD2 LEU 104 15.79 +/- 0.38 0.000% * 0.0046% (0.04 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QD2 LEU 104 18.01 +/- 0.29 0.000% * 0.0062% (0.05 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD2 LEU 104 20.35 +/- 1.15 0.000% * 0.0026% (0.02 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD2 LEU 104 19.51 +/- 0.95 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 = 0.6, support = 2.32, residual support = 11.2: HB3 LEU 40 - QG1 VAL 41 5.03 +/- 0.10 6.455% * 83.7032% (0.46 3.82 19.09) = 58.367% kept HG2 LYS+ 65 - QG2 VAL 18 4.72 +/- 1.53 39.738% * 8.5026% (0.76 0.24 0.02) = 36.496% kept HB2 LYS+ 74 - QG2 VAL 18 4.27 +/- 1.23 49.971% * 0.9360% (0.99 0.02 0.99) = 5.053% kept QG2 THR 26 - QG2 VAL 18 8.49 +/- 0.51 0.301% * 0.7888% (0.84 0.02 0.02) = 0.026% HB3 LEU 40 - QD2 LEU 104 6.91 +/- 1.03 1.682% * 0.0880% (0.09 0.02 0.02) = 0.016% HD2 LYS+ 121 - QD2 LEU 104 7.59 +/- 1.45 1.042% * 0.0997% (0.11 0.02 0.02) = 0.011% QD LYS+ 66 - QG2 VAL 18 8.73 +/- 1.02 0.307% * 0.2915% (0.31 0.02 0.02) = 0.010% QG2 THR 26 - QG1 VAL 41 9.81 +/- 0.44 0.123% * 0.6028% (0.64 0.02 0.02) = 0.008% HB3 LEU 40 - QG2 VAL 18 11.50 +/- 1.21 0.060% * 0.5728% (0.61 0.02 0.02) = 0.004% HD2 LYS+ 121 - QG1 VAL 41 12.46 +/- 1.47 0.039% * 0.4958% (0.52 0.02 0.02) = 0.002% HG LEU 115 - QG2 VAL 18 11.63 +/- 1.01 0.053% * 0.3544% (0.38 0.02 0.02) = 0.002% HB2 LYS+ 74 - QG1 VAL 41 12.69 +/- 0.45 0.026% * 0.7154% (0.76 0.02 0.02) = 0.002% QB ALA 120 - QG2 VAL 18 12.47 +/- 0.67 0.030% * 0.3544% (0.38 0.02 0.02) = 0.001% QB ALA 120 - QG1 VAL 41 13.13 +/- 0.35 0.021% * 0.2709% (0.29 0.02 0.02) = 0.001% QB ALA 120 - QD2 LEU 104 10.37 +/- 0.34 0.084% * 0.0545% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 65 - QG1 VAL 41 15.38 +/- 0.81 0.008% * 0.5516% (0.58 0.02 0.02) = 0.000% HD2 LYS+ 121 - QG2 VAL 18 16.18 +/- 1.15 0.006% * 0.6487% (0.69 0.02 0.02) = 0.000% QD LYS+ 66 - QG1 VAL 41 14.27 +/- 0.35 0.013% * 0.2228% (0.24 0.02 0.02) = 0.000% HG LEU 115 - QG1 VAL 41 16.24 +/- 0.71 0.006% * 0.2709% (0.29 0.02 0.02) = 0.000% QG2 THR 26 - QD2 LEU 104 15.26 +/- 0.45 0.008% * 0.1212% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD2 LEU 104 17.12 +/- 0.48 0.004% * 0.1438% (0.15 0.02 0.02) = 0.000% QD LYS+ 66 - QD2 LEU 104 14.75 +/- 0.63 0.010% * 0.0448% (0.05 0.02 0.02) = 0.000% HG LEU 115 - QD2 LEU 104 15.13 +/- 0.56 0.009% * 0.0545% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 104 18.07 +/- 0.79 0.003% * 0.1109% (0.12 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 3 structures by 0.39 A, kept. Peak 2315 (3.75, 0.75, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 0.987, residual support = 3.39: T HA ALA 61 - QG2 VAL 18 2.50 +/- 0.46 99.792% * 97.7271% (0.87 10.00 0.99 3.39) = 100.000% kept HD2 PRO 68 - QG2 VAL 18 9.57 +/- 0.86 0.052% * 0.2238% (0.98 1.00 0.02 0.02) = 0.000% T HA ALA 61 - QG1 VAL 41 14.05 +/- 0.46 0.004% * 1.5135% (0.66 10.00 0.02 0.02) = 0.000% HD2 PRO 68 - QG1 VAL 41 11.46 +/- 1.10 0.026% * 0.1710% (0.75 1.00 0.02 0.02) = 0.000% HD3 PRO 58 - QG2 VAL 18 8.53 +/- 0.39 0.090% * 0.0452% (0.20 1.00 0.02 0.02) = 0.000% HA VAL 24 - QG1 VAL 41 12.03 +/- 0.61 0.014% * 0.0849% (0.37 1.00 0.02 0.02) = 0.000% HA VAL 24 - QG2 VAL 18 13.59 +/- 0.67 0.007% * 0.1111% (0.49 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - QD2 LEU 104 13.20 +/- 1.12 0.010% * 0.0344% (0.15 1.00 0.02 0.02) = 0.000% HD3 PRO 58 - QG1 VAL 41 17.13 +/- 0.30 0.001% * 0.0345% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 61 - QD2 LEU 104 16.93 +/- 0.55 0.001% * 0.0304% (0.13 1.00 0.02 0.02) = 0.000% HA VAL 24 - QD2 LEU 104 17.83 +/- 0.66 0.001% * 0.0171% (0.07 1.00 0.02 0.02) = 0.000% HD3 PRO 58 - QD2 LEU 104 18.01 +/- 0.31 0.001% * 0.0069% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.05 A, kept. Peak 2316 (4.86, 0.76, 22.78 ppm): 9 chemical-shift based assignments, quality = 0.647, support = 3.99, residual support = 71.7: O T HA VAL 41 - QG1 VAL 41 2.74 +/- 0.13 99.278% * 98.8372% (0.65 10.00 3.99 71.66) = 99.999% kept T HA VAL 41 - QG2 VAL 18 10.24 +/- 0.53 0.040% * 0.7553% (0.49 10.00 0.02 0.02) = 0.000% HA PHE 45 - QG2 VAL 18 9.08 +/- 0.74 0.088% * 0.1165% (0.76 1.00 0.02 0.02) = 0.000% T HA VAL 41 - QD2 LEU 104 8.50 +/- 0.31 0.119% * 0.0531% (0.03 10.00 0.02 0.02) = 0.000% HA HIS 122 - QG1 VAL 41 10.09 +/- 0.52 0.044% * 0.0425% (0.28 1.00 0.02 0.02) = 0.000% HA PHE 45 - QG1 VAL 41 12.71 +/- 0.29 0.011% * 0.1524% (1.00 1.00 0.02 0.02) = 0.000% HA HIS 122 - QD2 LEU 104 7.43 +/- 0.86 0.408% * 0.0023% (0.01 1.00 0.02 0.02) = 0.000% HA HIS 122 - QG2 VAL 18 13.33 +/- 1.11 0.009% * 0.0325% (0.21 1.00 0.02 0.02) = 0.000% HA PHE 45 - QD2 LEU 104 16.03 +/- 0.28 0.003% * 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 = 3.08: QD PHE 60 - QG1 VAL 18 2.60 +/- 0.54 99.488% * 95.5540% (1.00 0.75 3.08) = 99.995% kept HN LYS+ 66 - QG1 VAL 18 8.06 +/- 0.73 0.188% * 1.7503% (0.69 0.02 0.02) = 0.003% QE PHE 59 - QG1 VAL 18 7.00 +/- 0.89 0.317% * 0.5673% (0.22 0.02 0.02) = 0.002% HN LYS+ 81 - QG1 VAL 18 14.06 +/- 0.45 0.007% * 2.1284% (0.84 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 1 structures by 0.09 A, kept. Peak 2318 (8.26, 0.86, 22.91 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 5.49, residual support = 78.5: HN VAL 18 - QG1 VAL 18 3.56 +/- 0.27 99.932% * 99.8233% (0.92 5.49 78.49) = 100.000% kept HN SER 13 - QG1 VAL 18 12.89 +/- 1.42 0.068% * 0.1767% (0.45 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.15 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 3.61 +/- 0.32 99.393% * 88.9049% (0.31 0.99 0.99) = 99.971% kept HN THR 46 - QG1 VAL 18 8.70 +/- 0.52 0.561% * 4.2381% (0.73 0.02 0.02) = 0.027% HN MET 92 - QG1 VAL 18 14.11 +/- 1.02 0.033% * 5.2343% (0.90 0.02 0.02) = 0.002% HN ASP- 113 - QG1 VAL 18 16.33 +/- 0.57 0.013% * 1.6227% (0.28 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 2 structures by 0.25 A, kept. Peak 2320 (8.92, 0.86, 22.91 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 4.85, residual support = 22.7: HN ILE 19 - QG1 VAL 18 2.50 +/- 0.36 86.293% * 99.8049% (0.84 4.85 22.68) = 99.984% kept HN LEU 73 - QG1 VAL 18 3.86 +/- 1.19 13.573% * 0.0975% (0.20 0.02 0.02) = 0.015% HN VAL 42 - QG1 VAL 18 7.48 +/- 1.26 0.134% * 0.0975% (0.20 0.02 0.02) = 0.000% Distance limit 3.14 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 = 0.801, support = 2.33, residual support = 3.08: QD PHE 60 - QG2 VAL 18 3.09 +/- 0.33 97.011% * 94.9350% (0.80 2.33 3.08) = 99.977% kept HN LYS+ 66 - QG2 VAL 18 6.65 +/- 0.85 1.494% * 0.9954% (0.98 0.02 0.02) = 0.016% QE PHE 59 - QG2 VAL 18 7.20 +/- 0.51 0.657% * 0.5749% (0.57 0.02 0.02) = 0.004% HN PHE 59 - QG2 VAL 18 7.69 +/- 0.48 0.464% * 0.2261% (0.22 0.02 0.02) = 0.001% QD PHE 60 - QG1 VAL 41 10.11 +/- 0.57 0.094% * 0.6214% (0.61 0.02 0.02) = 0.001% QE PHE 59 - QG1 VAL 41 9.75 +/- 0.26 0.113% * 0.4394% (0.43 0.02 0.02) = 0.001% HN LYS+ 66 - QG1 VAL 41 13.31 +/- 0.26 0.017% * 0.7607% (0.75 0.02 0.02) = 0.000% QE PHE 59 - QD2 LEU 104 10.04 +/- 0.26 0.095% * 0.0883% (0.09 0.02 0.02) = 0.000% HN LYS+ 81 - QG2 VAL 18 15.58 +/- 0.70 0.007% * 0.4553% (0.45 0.02 0.02) = 0.000% QD PHE 60 - QD2 LEU 104 12.80 +/- 0.79 0.023% * 0.1250% (0.12 0.02 0.02) = 0.000% HN LYS+ 81 - QG1 VAL 41 17.18 +/- 0.61 0.004% * 0.3479% (0.34 0.02 0.02) = 0.000% HN LYS+ 66 - QD2 LEU 104 15.05 +/- 0.56 0.008% * 0.1530% (0.15 0.02 0.02) = 0.000% HN PHE 59 - QG1 VAL 41 15.64 +/- 0.26 0.007% * 0.1728% (0.17 0.02 0.02) = 0.000% HN PHE 59 - QD2 LEU 104 16.43 +/- 0.32 0.005% * 0.0347% (0.03 0.02 0.02) = 0.000% HN LYS+ 81 - QD2 LEU 104 21.71 +/- 0.62 0.001% * 0.0700% (0.07 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.14 A, kept. Peak 2322 (8.28, 0.75, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.607, support = 5.28, residual support = 78.5: HN VAL 18 - QG2 VAL 18 2.17 +/- 0.49 99.904% * 98.1506% (0.61 5.28 78.49) = 100.000% kept HN GLU- 29 - QG1 VAL 41 10.02 +/- 0.34 0.020% * 0.3399% (0.55 0.02 0.02) = 0.000% HN GLN 30 - QG1 VAL 41 8.55 +/- 0.37 0.054% * 0.1167% (0.19 0.02 0.02) = 0.000% HN GLU- 29 - QG2 VAL 18 13.62 +/- 0.57 0.003% * 0.4448% (0.73 0.02 0.02) = 0.000% HN GLN 30 - QG2 VAL 18 11.75 +/- 0.47 0.008% * 0.1527% (0.25 0.02 0.02) = 0.000% HN VAL 18 - QG1 VAL 41 13.35 +/- 0.50 0.003% * 0.2839% (0.46 0.02 0.02) = 0.000% HN ASP- 86 - QG1 VAL 41 14.33 +/- 0.41 0.002% * 0.1445% (0.24 0.02 0.02) = 0.000% HN ASP- 86 - QG2 VAL 18 17.43 +/- 0.61 0.001% * 0.1890% (0.31 0.02 0.02) = 0.000% HN GLU- 29 - QD2 LEU 104 16.89 +/- 0.47 0.001% * 0.0683% (0.11 0.02 0.02) = 0.000% HN VAL 18 - QD2 LEU 104 17.63 +/- 0.67 0.001% * 0.0571% (0.09 0.02 0.02) = 0.000% HN GLN 30 - QD2 LEU 104 15.54 +/- 0.45 0.002% * 0.0235% (0.04 0.02 0.02) = 0.000% HN ASP- 86 - QD2 LEU 104 17.53 +/- 0.51 0.001% * 0.0290% (0.05 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.02 A, kept. Peak 2324 (8.99, 0.76, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.135, support = 4.47, residual support = 71.7: HN VAL 41 - QG1 VAL 41 1.91 +/- 0.08 99.870% * 98.4691% (0.14 4.47 71.66) = 100.000% kept HN VAL 41 - QD2 LEU 104 6.16 +/- 0.31 0.099% * 0.0237% (0.01 0.02 0.02) = 0.000% HN LYS+ 106 - QG1 VAL 41 10.82 +/- 0.22 0.003% * 0.6440% (0.20 0.02 0.02) = 0.000% HN LYS+ 106 - QD2 LEU 104 7.64 +/- 0.15 0.026% * 0.0346% (0.01 0.02 0.02) = 0.000% HN VAL 41 - QG2 VAL 18 11.98 +/- 0.62 0.002% * 0.3366% (0.10 0.02 0.02) = 0.000% HN LYS+ 106 - QG2 VAL 18 14.79 +/- 0.55 0.001% * 0.4921% (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 = 5.39, residual support = 87.0: HN VAL 83 - QG1 VAL 83 2.53 +/- 0.58 99.822% * 98.5486% (0.36 5.39 87.00) = 100.000% kept HE22 GLN 30 - QG1 VAL 83 8.58 +/- 1.12 0.168% * 0.1761% (0.17 0.02 0.02) = 0.000% HN TRP 49 - QG1 VAL 83 13.82 +/- 0.39 0.007% * 0.5037% (0.49 0.02 0.02) = 0.000% HN CYS 50 - QG1 VAL 83 15.10 +/- 0.95 0.004% * 0.7717% (0.75 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.07 A, kept. Peak 2326 (1.09, 0.60, 22.78 ppm): 5 chemical-shift based assignments, quality = 0.456, support = 1.06, residual support = 1.15: QG1 VAL 24 - QG1 VAL 83 2.69 +/- 1.14 55.113% * 58.1534% (0.46 1.00 1.23 1.15) = 79.208% kept QG2 VAL 24 - QG1 VAL 83 2.77 +/- 0.75 44.883% * 18.7438% (0.46 1.00 0.40 1.15) = 20.791% kept T QG1 VAL 107 - QG1 VAL 83 13.25 +/- 0.38 0.003% * 15.6093% (0.75 10.00 0.02 0.02) = 0.001% T HG LEU 63 - QG1 VAL 83 16.57 +/- 0.63 0.001% * 6.7537% (0.33 10.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - QG1 VAL 83 21.18 +/- 0.77 0.000% * 0.7398% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.01 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 = 0.478, support = 0.02, residual support = 0.02: T HG3 GLU- 25 - HA ILE 19 16.13 +/- 0.42 10.081% * 27.9530% (0.14 10.00 0.02 0.02) = 31.402% kept QG GLU- 79 - HA ILE 19 11.68 +/- 0.65 68.298% * 3.1869% (0.15 1.00 0.02 0.02) = 24.255% kept HB2 PRO 58 - HA ILE 19 15.97 +/- 0.78 10.957% * 19.0666% (0.92 1.00 0.02 0.02) = 23.279% kept HB3 PHE 97 - HA ILE 19 17.18 +/- 0.63 6.989% * 19.0666% (0.92 1.00 0.02 0.02) = 14.848% kept HB2 GLU- 100 - HA ILE 19 20.98 +/- 0.74 2.128% * 14.1878% (0.69 1.00 0.02 0.02) = 3.364% kept HB2 GLN 116 - HA ILE 19 22.12 +/- 0.88 1.547% * 16.5389% (0.80 1.00 0.02 0.02) = 2.852% kept Distance limit 3.66 A violated in 20 structures by 7.28 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 = 25.6: O HN ALA 20 - HA ILE 19 2.28 +/- 0.05 99.997% * 99.7481% (0.73 5.05 25.59) = 100.000% kept HN PHE 45 - HA ILE 19 13.02 +/- 0.32 0.003% * 0.1679% (0.31 0.02 0.02) = 0.000% HN ALA 110 - HA ILE 19 19.94 +/- 0.34 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 = 6.59, residual support = 170.9: O HN ILE 19 - HA ILE 19 2.90 +/- 0.03 99.462% * 99.6260% (0.98 6.59 170.88) = 99.999% kept HN LEU 73 - HA ILE 19 7.05 +/- 0.29 0.495% * 0.1870% (0.61 0.02 4.47) = 0.001% HN VAL 42 - HA ILE 19 10.67 +/- 0.55 0.043% * 0.1870% (0.61 0.02 0.02) = 0.000% Distance limit 3.50 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 = 4.47: HA LEU 73 - HB ILE 19 2.96 +/- 0.28 100.000% *100.0000% (0.95 2.00 4.47) = 100.000% kept Distance limit 3.71 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 = 170.9: O HN ILE 19 - HB ILE 19 2.19 +/- 0.13 99.335% * 98.8378% (0.65 5.81 170.88) = 99.997% kept HN LEU 73 - HB ILE 19 5.18 +/- 0.37 0.620% * 0.5079% (0.97 0.02 4.47) = 0.003% HN VAL 42 - HB ILE 19 8.07 +/- 0.63 0.045% * 0.5079% (0.97 0.02 0.02) = 0.000% HN LYS+ 106 - HB ILE 19 18.94 +/- 0.58 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 = 170.8: O HG13 ILE 19 - QG2 ILE 19 3.03 +/- 0.08 97.915% * 93.0199% (0.28 4.89 170.88) = 99.982% kept QB ALA 34 - QG2 ILE 19 7.35 +/- 0.69 0.585% * 1.3550% (0.99 0.02 0.02) = 0.009% QG2 THR 23 - QG2 ILE 19 7.57 +/- 0.47 0.448% * 1.0448% (0.76 0.02 0.02) = 0.005% QG2 THR 39 - QG2 ILE 19 8.56 +/- 0.69 0.222% * 0.8292% (0.61 0.02 0.02) = 0.002% HG2 LYS+ 74 - QG2 ILE 19 6.94 +/- 0.55 0.764% * 0.1850% (0.14 0.02 8.25) = 0.002% QG2 ILE 56 - QG2 ILE 19 11.13 +/- 0.85 0.044% * 1.3400% (0.98 0.02 0.02) = 0.001% QB ALA 91 - QG2 ILE 19 14.31 +/- 0.56 0.009% * 0.8292% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 38 - QG2 ILE 19 15.66 +/- 0.80 0.005% * 1.1859% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 99 - QG2 ILE 19 15.00 +/- 1.16 0.007% * 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 = 170.8: O HG12 ILE 19 - QG2 ILE 19 2.94 +/- 0.09 83.347% * 96.7615% (0.95 1.00 5.44 170.88) = 99.961% kept HG LEU 73 - QG2 ILE 19 4.30 +/- 0.74 12.998% * 0.1978% (0.53 1.00 0.02 4.47) = 0.032% HB3 LYS+ 74 - QG2 ILE 19 5.15 +/- 0.41 3.211% * 0.1411% (0.38 1.00 0.02 8.25) = 0.006% HG LEU 80 - QG2 ILE 19 8.58 +/- 0.95 0.166% * 0.3726% (0.99 1.00 0.02 0.02) = 0.001% QB ALA 61 - QG2 ILE 19 9.03 +/- 0.49 0.109% * 0.3684% (0.98 1.00 0.02 0.02) = 0.000% T QB LEU 98 - QG2 ILE 19 11.21 +/- 0.95 0.031% * 0.6583% (0.18 10.00 0.02 0.02) = 0.000% HB2 LEU 80 - QG2 ILE 19 9.33 +/- 0.75 0.091% * 0.2128% (0.57 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QG2 ILE 19 11.47 +/- 0.68 0.025% * 0.3371% (0.90 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QG2 ILE 19 12.87 +/- 0.61 0.012% * 0.2730% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 110 - QG2 ILE 19 14.25 +/- 0.49 0.007% * 0.3684% (0.98 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QG2 ILE 19 17.78 +/- 1.19 0.002% * 0.1545% (0.41 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QG2 ILE 19 19.14 +/- 1.04 0.001% * 0.1545% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.01 A, kept. Peak 2336 (2.01, 0.69, 58.05 ppm): 9 chemical-shift based assignments, quality = 0.791, support = 4.85, residual support = 168.2: O HB ILE 19 - QG2 ILE 19 2.13 +/- 0.00 87.790% * 86.3713% (0.80 4.89 170.88) = 98.268% kept HG3 GLN 30 - QG2 ILE 19 3.44 +/- 0.71 12.098% * 11.0407% (0.22 2.25 14.95) = 1.731% kept HB2 GLN 17 - QG2 ILE 19 7.32 +/- 0.21 0.054% * 0.4069% (0.92 0.02 0.02) = 0.000% QB GLU- 15 - QG2 ILE 19 7.91 +/- 0.72 0.040% * 0.4069% (0.92 0.02 0.02) = 0.000% HB3 GLU- 25 - QG2 ILE 19 9.35 +/- 0.53 0.013% * 0.4398% (1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG2 ILE 19 12.93 +/- 1.65 0.002% * 0.2496% (0.57 0.02 0.02) = 0.000% HG2 PRO 68 - QG2 ILE 19 13.52 +/- 0.65 0.001% * 0.3201% (0.73 0.02 0.02) = 0.000% QB GLU- 114 - QG2 ILE 19 17.02 +/- 0.76 0.000% * 0.3824% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 111 - QG2 ILE 19 20.20 +/- 0.77 0.000% * 0.3824% (0.87 0.02 0.02) = 0.000% Distance limit 2.63 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 = 15.0: HG2 GLN 30 - QG2 ILE 19 3.37 +/- 0.44 99.725% * 96.5710% (0.65 2.13 14.95) = 99.998% kept HB3 ASN 28 - QG2 ILE 19 9.91 +/- 0.33 0.207% * 0.5750% (0.41 0.02 0.02) = 0.001% HB3 HIS 122 - QG2 ILE 19 14.62 +/- 0.81 0.024% * 1.2133% (0.87 0.02 0.02) = 0.000% HB3 ASP- 78 - QG2 ILE 19 13.05 +/- 0.47 0.039% * 0.2450% (0.18 0.02 0.02) = 0.000% QE LYS+ 121 - QG2 ILE 19 18.19 +/- 0.87 0.006% * 1.3956% (1.00 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.06 A, kept. Peak 2338 (4.18, 0.69, 58.05 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.75, residual support = 170.9: O HA ILE 19 - QG2 ILE 19 2.75 +/- 0.16 99.925% * 99.1431% (0.92 5.75 170.88) = 100.000% kept HA GLU- 25 - QG2 ILE 19 9.47 +/- 0.28 0.065% * 0.3736% (1.00 0.02 0.02) = 0.000% HA CYS 53 - QG2 ILE 19 14.60 +/- 0.90 0.005% * 0.2567% (0.69 0.02 0.02) = 0.000% HA SER 82 - QG2 ILE 19 14.62 +/- 0.53 0.005% * 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 = 25.6: HN ALA 20 - QG2 ILE 19 2.54 +/- 0.31 99.963% * 97.9169% (0.31 3.69 25.59) = 100.000% kept HN PHE 45 - QG2 ILE 19 10.24 +/- 0.63 0.036% * 1.2471% (0.73 0.02 0.02) = 0.000% HN ALA 110 - QG2 ILE 19 16.57 +/- 0.63 0.002% * 0.8360% (0.49 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.01 A, kept. Peak 2340 (8.94, 0.69, 58.05 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 5.74, residual support = 170.8: HN ILE 19 - QG2 ILE 19 3.43 +/- 0.21 90.979% * 98.8243% (0.65 5.74 170.88) = 99.949% kept HN LEU 73 - QG2 ILE 19 5.25 +/- 0.75 8.298% * 0.5138% (0.97 0.02 4.47) = 0.047% HN VAL 42 - QG2 ILE 19 7.83 +/- 0.89 0.716% * 0.5138% (0.97 0.02 0.02) = 0.004% HN LYS+ 106 - QG2 ILE 19 16.74 +/- 0.88 0.007% * 0.1480% (0.28 0.02 0.02) = 0.000% Distance limit 3.63 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 = 0.466, support = 0.0198, residual support = 0.0198: QD2 LEU 67 - HG13 ILE 19 10.38 +/- 2.73 14.910% * 39.2581% (0.69 0.02 0.02) = 58.187% kept QD1 LEU 40 - HG LEU 71 7.09 +/- 0.81 58.680% * 3.3680% (0.06 0.02 0.02) = 19.646% kept QD1 LEU 40 - HG13 ILE 19 11.09 +/- 0.92 4.342% * 23.4959% (0.41 0.02 0.02) = 10.142% kept QD2 LEU 67 - HG LEU 71 9.29 +/- 2.08 17.695% * 5.6275% (0.10 0.02 0.02) = 9.899% kept QG2 ILE 119 - HG13 ILE 19 14.45 +/- 0.68 0.817% * 15.8904% (0.28 0.02 0.02) = 1.290% kept QD1 ILE 103 - HG13 ILE 19 16.84 +/- 1.02 0.345% * 8.8183% (0.15 0.02 0.02) = 0.302% QG2 ILE 119 - HG LEU 71 13.41 +/- 0.68 1.287% * 2.2778% (0.04 0.02 0.02) = 0.291% QD1 ILE 103 - HG LEU 71 12.69 +/- 0.70 1.924% * 1.2641% (0.02 0.02 0.02) = 0.242% Distance limit 2.93 A violated in 20 structures by 3.35 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 = 170.8: HN ILE 19 - HG13 ILE 19 3.49 +/- 0.34 84.929% * 98.6256% (0.65 5.81 170.88) = 99.980% kept HN VAL 42 - HG LEU 71 5.17 +/- 0.48 10.019% * 0.0726% (0.14 0.02 4.30) = 0.009% HN LEU 73 - HG13 ILE 19 7.24 +/- 0.49 1.220% * 0.5068% (0.97 0.02 4.47) = 0.007% HN LEU 73 - HG LEU 71 7.01 +/- 0.88 2.250% * 0.0726% (0.14 0.02 0.02) = 0.002% HN VAL 42 - HG13 ILE 19 9.69 +/- 0.85 0.240% * 0.5068% (0.97 0.02 0.02) = 0.001% HN ILE 19 - HG LEU 71 7.59 +/- 0.94 1.333% * 0.0487% (0.09 0.02 0.02) = 0.001% HN LYS+ 106 - HG13 ILE 19 20.83 +/- 0.70 0.002% * 0.1460% (0.28 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 71 16.98 +/- 0.56 0.007% * 0.0209% (0.04 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.07 A, kept. Peak 2343 (6.66, 0.69, 58.05 ppm): 3 chemical-shift based assignments, quality = 0.411, support = 2.13, residual support = 15.0: HE22 GLN 30 - QG2 ILE 19 3.14 +/- 0.62 99.613% * 97.3475% (0.41 2.13 14.95) = 99.998% kept QE PHE 45 - QG2 ILE 19 8.91 +/- 0.74 0.361% * 0.4390% (0.20 0.02 0.02) = 0.002% HD22 ASN 69 - QG2 ILE 19 13.71 +/- 0.74 0.026% * 2.2135% (1.00 0.02 0.02) = 0.001% Distance limit 3.89 A violated in 0 structures by 0.03 A, kept. Peak 2344 (7.18, 0.69, 58.05 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 2.03, residual support = 15.0: HE21 GLN 30 - QG2 ILE 19 2.91 +/- 0.69 99.594% * 97.4452% (1.00 2.03 14.95) = 99.997% kept HD1 TRP 27 - QG2 ILE 19 8.66 +/- 0.68 0.319% * 0.8337% (0.87 0.02 0.02) = 0.003% QD PHE 59 - QG2 ILE 19 10.84 +/- 0.63 0.085% * 0.8337% (0.87 0.02 0.02) = 0.001% HH2 TRP 49 - QG2 ILE 19 19.01 +/- 1.01 0.003% * 0.8873% (0.92 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.03 A, kept. Peak 2345 (6.61, 0.74, 12.33 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 2.25, residual support = 15.0: HE22 GLN 30 - QD1 ILE 19 4.06 +/- 0.29 99.894% * 94.0008% (0.25 2.25 14.95) = 99.998% kept HN VAL 83 - QD1 ILE 19 13.68 +/- 0.75 0.081% * 1.1440% (0.34 0.02 0.02) = 0.001% HN CYS 50 - QD1 ILE 19 18.55 +/- 1.25 0.012% * 2.6856% (0.80 0.02 0.02) = 0.000% HN TRP 49 - QD1 ILE 19 18.26 +/- 0.48 0.013% * 2.1696% (0.65 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.13 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 18.43 +/- 0.57 100.000% *100.0000% (0.80 0.02 0.02) = 100.000% kept Distance limit 3.83 A violated in 20 structures by 14.60 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 = 25.6: HA ILE 19 - QB ALA 20 3.82 +/- 0.03 99.759% * 98.7252% (0.92 3.85 25.59) = 99.999% kept HA GLU- 25 - QB ALA 20 11.76 +/- 0.22 0.117% * 0.5559% (1.00 0.02 0.02) = 0.001% HA CYS 53 - QB ALA 20 12.47 +/- 0.88 0.092% * 0.3818% (0.69 0.02 0.02) = 0.000% HA SER 82 - QB ALA 20 14.67 +/- 0.42 0.032% * 0.3371% (0.61 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.06 A, kept. Peak 2348 (2.80, 1.14, 19.25 ppm): 5 chemical-shift based assignments, quality = 0.856, support = 0.0198, residual support = 6.94: QE LYS+ 74 - QB ALA 20 5.99 +/- 0.59 77.737% * 25.4326% (0.90 0.02 8.19) = 84.727% kept HB2 PHE 72 - QB ALA 20 8.08 +/- 0.28 14.568% * 16.0552% (0.57 0.02 0.02) = 10.024% kept QB CYS 50 - QB ALA 20 10.80 +/- 1.59 3.769% * 26.1780% (0.92 0.02 0.02) = 4.229% kept HB3 ASP- 78 - QB ALA 20 10.11 +/- 0.67 3.732% * 4.9664% (0.18 0.02 0.02) = 0.794% HB3 ASN 69 - QB ALA 20 16.59 +/- 0.59 0.193% * 27.3678% (0.97 0.02 0.02) = 0.226% Distance limit 3.51 A violated in 20 structures by 2.25 A, eliminated. Peak unassigned. Peak 2349 (7.35, 1.14, 19.25 ppm): 7 chemical-shift based assignments, quality = 0.919, support = 2.1, residual support = 5.19: HD2 HIS 22 - QB ALA 20 3.36 +/- 0.47 97.036% * 71.4854% (0.92 2.11 5.24) = 98.991% kept HN THR 23 - QB ALA 20 6.44 +/- 0.19 2.687% * 26.2723% (0.53 1.36 0.02) = 1.007% kept QE PHE 95 - QB ALA 20 9.93 +/- 0.54 0.192% * 0.3572% (0.49 0.02 0.02) = 0.001% HN LEU 67 - QB ALA 20 13.02 +/- 0.33 0.037% * 0.6582% (0.90 0.02 0.02) = 0.000% HD1 TRP 49 - QB ALA 20 14.12 +/- 0.98 0.023% * 0.7274% (0.99 0.02 0.02) = 0.000% HD21 ASN 35 - QB ALA 20 16.56 +/- 1.00 0.009% * 0.3861% (0.53 0.02 0.02) = 0.000% QD PHE 55 - QB ALA 20 14.86 +/- 0.93 0.016% * 0.1132% (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 = 3.78, residual support = 14.6: HN CYS 21 - QB ALA 20 3.56 +/- 0.02 99.912% * 99.1035% (0.95 3.78 14.61) = 100.000% kept HN LYS+ 33 - QB ALA 20 12.58 +/- 0.34 0.052% * 0.3364% (0.61 0.02 0.02) = 0.000% HN ILE 89 - QB ALA 20 15.35 +/- 0.62 0.016% * 0.1712% (0.31 0.02 0.02) = 0.000% HN ILE 119 - QB ALA 20 17.34 +/- 0.59 0.008% * 0.2918% (0.53 0.02 0.02) = 0.000% HN SER 37 - QB ALA 20 16.15 +/- 0.52 0.012% * 0.0971% (0.18 0.02 0.02) = 0.000% Distance limit 3.75 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 2.21 +/- 0.10 99.987% * 97.9412% (0.31 3.74 15.25) = 100.000% kept HN PHE 45 - QB ALA 20 10.04 +/- 0.53 0.012% * 1.2326% (0.73 0.02 0.02) = 0.000% HN ALA 110 - QB ALA 20 15.76 +/- 0.56 0.001% * 0.8262% (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 = 0.464, support = 0.0198, residual support = 0.0198: QB LYS+ 33 - HB2 CYS 21 10.01 +/- 0.86 45.631% * 4.7734% (0.34 0.02 0.02) = 39.200% kept HB VAL 41 - HB2 CYS 21 11.69 +/- 0.82 18.110% * 9.0526% (0.65 0.02 0.02) = 29.504% kept QB LYS+ 81 - HB2 CYS 21 11.95 +/- 0.56 16.236% * 3.1155% (0.22 0.02 0.02) = 9.103% kept HG12 ILE 103 - HB2 CYS 21 15.86 +/- 0.82 2.817% * 11.2053% (0.80 0.02 0.02) = 5.682% kept QB LYS+ 66 - HB2 CYS 21 16.57 +/- 0.52 2.158% * 6.2738% (0.45 0.02 0.02) = 2.437% kept QB LYS+ 106 - HB2 CYS 21 14.61 +/- 0.79 4.759% * 2.7693% (0.20 0.02 0.02) = 2.372% kept HB3 PRO 52 - HB2 CYS 21 19.28 +/- 1.03 0.918% * 13.7167% (0.98 0.02 0.02) = 2.266% kept HB ILE 103 - HB2 CYS 21 18.27 +/- 0.73 1.192% * 7.3624% (0.53 0.02 0.02) = 1.579% kept HG2 ARG+ 54 - HB2 CYS 21 18.76 +/- 1.52 1.199% * 6.8115% (0.49 0.02 0.02) = 1.469% kept HB3 ASP- 105 - HB2 CYS 21 18.02 +/- 0.59 1.301% * 6.2738% (0.45 0.02 0.02) = 1.469% kept HG2 PRO 93 - HB2 CYS 21 16.34 +/- 0.89 2.551% * 3.1155% (0.22 0.02 0.02) = 1.430% kept HG3 PRO 68 - HB2 CYS 21 19.10 +/- 0.90 0.928% * 7.9226% (0.57 0.02 0.02) = 1.323% kept HB3 GLN 90 - HB2 CYS 21 17.23 +/- 0.97 1.846% * 3.8908% (0.28 0.02 0.02) = 1.293% kept HG LEU 123 - HB2 CYS 21 22.48 +/- 1.24 0.353% * 13.7167% (0.98 0.02 0.02) = 0.871% Distance limit 3.59 A violated in 20 structures by 5.09 A, eliminated. Peak unassigned. Peak 2353 (0.57, 3.08, 28.30 ppm): 9 chemical-shift based assignments, quality = 0.776, support = 1.4, residual support = 5.41: QD1 LEU 73 - HB2 CYS 21 3.61 +/- 0.26 63.774% * 79.5072% (0.80 1.46 5.72) = 94.600% kept QD2 LEU 80 - HB2 CYS 21 4.93 +/- 0.76 17.328% * 11.2463% (0.41 0.40 0.02) = 3.636% kept QD1 LEU 80 - HB2 CYS 21 4.98 +/- 1.07 18.179% * 5.1805% (0.22 0.34 0.02) = 1.757% kept QG2 VAL 41 - HB2 CYS 21 8.36 +/- 0.56 0.459% * 0.5099% (0.38 0.02 0.02) = 0.004% QD1 LEU 63 - HB2 CYS 21 11.74 +/- 0.79 0.062% * 1.0879% (0.80 0.02 0.02) = 0.001% QD2 LEU 98 - HB2 CYS 21 10.02 +/- 0.56 0.153% * 0.3025% (0.22 0.02 0.02) = 0.001% QD2 LEU 63 - HB2 CYS 21 13.46 +/- 0.74 0.026% * 1.2541% (0.92 0.02 0.02) = 0.001% QD2 LEU 115 - HB2 CYS 21 15.48 +/- 0.56 0.011% * 0.6091% (0.45 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 CYS 21 16.33 +/- 0.65 0.008% * 0.3025% (0.22 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 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 2.85 +/- 0.27 99.992% * 99.6850% (0.92 10.00 2.75 28.90) = 100.000% kept HA CYS 50 - HB2 CYS 21 17.11 +/- 1.93 0.003% * 0.0611% (0.57 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - HB2 CYS 21 18.58 +/- 0.73 0.002% * 0.1058% (0.98 1.00 0.02 0.02) = 0.000% HA TRP 49 - HB2 CYS 21 18.45 +/- 0.74 0.002% * 0.0825% (0.76 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HB2 CYS 21 19.41 +/- 0.86 0.001% * 0.0655% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.48 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 = 0.781, support = 3.03, residual support = 5.66: HD2 HIS 22 - HB2 CYS 21 4.99 +/- 0.63 38.596% * 72.8729% (0.92 3.50 6.56) = 64.164% kept HN THR 23 - HB2 CYS 21 4.50 +/- 0.19 61.001% * 25.7503% (0.53 2.17 4.05) = 35.834% kept QE PHE 95 - HB2 CYS 21 11.20 +/- 0.75 0.275% * 0.2194% (0.49 0.02 0.02) = 0.001% HD21 ASN 35 - HB2 CYS 21 14.47 +/- 1.42 0.067% * 0.2371% (0.53 0.02 0.02) = 0.000% HN LEU 67 - HB2 CYS 21 16.12 +/- 0.52 0.029% * 0.4042% (0.90 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 CYS 21 17.33 +/- 1.08 0.020% * 0.4467% (0.99 0.02 0.02) = 0.000% QD PHE 55 - HB2 CYS 21 18.74 +/- 0.92 0.012% * 0.0695% (0.15 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.14 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 2.52 +/- 0.36 99.962% * 99.0058% (0.95 3.40 28.90) = 100.000% kept HN LYS+ 33 - HB2 CYS 21 10.79 +/- 0.65 0.031% * 0.3731% (0.61 0.02 0.02) = 0.000% HN ILE 89 - HB2 CYS 21 14.00 +/- 0.83 0.004% * 0.1898% (0.31 0.02 0.02) = 0.000% HN SER 37 - HB2 CYS 21 15.67 +/- 0.66 0.003% * 0.1077% (0.18 0.02 0.02) = 0.000% HN ILE 119 - HB2 CYS 21 19.59 +/- 0.66 0.001% * 0.3236% (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 = 0.303, support = 0.0197, residual support = 0.0197: QB LYS+ 33 - HB3 CYS 21 9.74 +/- 0.84 51.953% * 4.7734% (0.23 0.02 0.02) = 46.406% kept HB VAL 41 - HB3 CYS 21 12.02 +/- 0.83 15.148% * 9.0526% (0.44 0.02 0.02) = 25.660% kept QB LYS+ 81 - HB3 CYS 21 11.72 +/- 0.63 18.110% * 3.1155% (0.15 0.02 0.02) = 10.558% kept HG12 ILE 103 - HB3 CYS 21 16.23 +/- 0.69 2.349% * 11.2053% (0.55 0.02 0.02) = 4.924% kept QB LYS+ 106 - HB3 CYS 21 15.32 +/- 0.58 3.406% * 2.7693% (0.14 0.02 0.02) = 1.765% kept QB LYS+ 66 - HB3 CYS 21 17.55 +/- 0.50 1.502% * 6.2738% (0.31 0.02 0.02) = 1.764% kept HB3 PRO 52 - HB3 CYS 21 20.44 +/- 0.86 0.617% * 13.7167% (0.67 0.02 0.02) = 1.585% kept HB ILE 103 - HB3 CYS 21 18.68 +/- 0.61 1.006% * 7.3624% (0.36 0.02 0.02) = 1.385% kept HB3 GLN 90 - HB3 CYS 21 17.62 +/- 0.81 1.548% * 3.8908% (0.19 0.02 0.02) = 1.127% kept HB3 ASP- 105 - HB3 CYS 21 18.92 +/- 0.44 0.941% * 6.2738% (0.31 0.02 0.02) = 1.105% kept HG2 ARG+ 54 - HB3 CYS 21 19.94 +/- 1.58 0.836% * 6.8115% (0.33 0.02 0.02) = 1.066% kept HG3 PRO 68 - HB3 CYS 21 19.93 +/- 0.77 0.702% * 7.9226% (0.39 0.02 0.02) = 1.041% kept HG2 PRO 93 - HB3 CYS 21 17.48 +/- 0.68 1.622% * 3.1155% (0.15 0.02 0.02) = 0.945% HG LEU 123 - HB3 CYS 21 23.62 +/- 1.32 0.260% * 13.7167% (0.67 0.02 0.02) = 0.667% Distance limit 3.69 A violated in 20 structures by 4.99 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 = 2.74: QG2 THR 26 - HB3 CYS 21 2.20 +/- 0.29 99.896% * 95.4718% (0.60 2.00 2.74) = 99.999% kept HB2 LYS+ 74 - HB3 CYS 21 7.31 +/- 0.49 0.102% * 1.0982% (0.69 0.02 10.07) = 0.001% HG2 LYS+ 65 - HB3 CYS 21 16.80 +/- 1.39 0.001% * 0.8813% (0.55 0.02 0.02) = 0.000% HB3 LEU 40 - HB3 CYS 21 16.01 +/- 0.90 0.001% * 0.6231% (0.39 0.02 0.02) = 0.000% QD LYS+ 66 - HB3 CYS 21 19.46 +/- 0.83 0.000% * 0.3754% (0.23 0.02 0.02) = 0.000% HG LEU 115 - HB3 CYS 21 20.68 +/- 1.36 0.000% * 0.3754% (0.23 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB3 CYS 21 23.64 +/- 1.19 0.000% * 0.7992% (0.50 0.02 0.02) = 0.000% QB ALA 120 - HB3 CYS 21 21.03 +/- 0.49 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 = 0.524, support = 1.37, residual support = 5.27: QD1 LEU 73 - HB3 CYS 21 3.86 +/- 0.33 43.985% * 84.0065% (0.55 1.46 5.72) = 92.078% kept QD2 LEU 80 - HB3 CYS 21 4.41 +/- 0.61 25.081% * 7.1472% (0.28 0.24 0.02) = 4.467% kept QD1 LEU 80 - HB3 CYS 21 4.66 +/- 1.25 30.412% * 4.5503% (0.15 0.28 0.02) = 3.448% kept QG2 VAL 41 - HB3 CYS 21 8.58 +/- 0.47 0.345% * 0.5387% (0.26 0.02 0.02) = 0.005% QD2 LEU 98 - HB3 CYS 21 10.25 +/- 0.52 0.117% * 0.3196% (0.15 0.02 0.02) = 0.001% QD1 LEU 63 - HB3 CYS 21 12.75 +/- 0.69 0.032% * 1.1494% (0.55 0.02 0.02) = 0.001% QD2 LEU 63 - HB3 CYS 21 14.43 +/- 0.66 0.015% * 1.3251% (0.63 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 CYS 21 16.57 +/- 0.44 0.006% * 0.6436% (0.31 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 CYS 21 16.85 +/- 0.66 0.006% * 0.3196% (0.15 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 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 3.47 +/- 0.22 99.809% * 98.9841% (0.65 3.33 28.90) = 99.999% kept HN LYS+ 33 - HB3 CYS 21 10.35 +/- 0.55 0.151% * 0.3812% (0.42 0.02 0.02) = 0.001% HN ILE 89 - HB3 CYS 21 14.26 +/- 0.74 0.024% * 0.1940% (0.21 0.02 0.02) = 0.000% HN SER 37 - HB3 CYS 21 15.49 +/- 0.51 0.013% * 0.1101% (0.12 0.02 0.02) = 0.000% HN ILE 119 - HB3 CYS 21 20.77 +/- 0.59 0.002% * 0.3307% (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 3.63 +/- 0.33 99.749% * 88.5691% (0.52 0.75 1.50) = 99.994% kept HD1 TRP 87 - HB3 CYS 21 11.31 +/- 0.89 0.122% * 2.8534% (0.63 0.02 0.02) = 0.004% HN THR 39 - HB3 CYS 21 15.74 +/- 0.51 0.018% * 2.9240% (0.65 0.02 0.02) = 0.001% HN GLU- 36 - HB3 CYS 21 14.48 +/- 0.52 0.031% * 1.7500% (0.39 0.02 0.02) = 0.001% HN ALA 61 - HB3 CYS 21 14.55 +/- 0.63 0.029% * 1.0544% (0.23 0.02 0.02) = 0.000% HN ALA 91 - HB3 CYS 21 16.22 +/- 1.03 0.014% * 1.2708% (0.28 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 CYS 21 14.29 +/- 0.83 0.030% * 0.4183% (0.09 0.02 0.02) = 0.000% HN LYS+ 102 - HB3 CYS 21 18.01 +/- 1.23 0.008% * 1.1601% (0.26 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.03 A, kept. Peak 2363 (7.35, 2.60, 28.30 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 2.63, residual support = 4.84: HN THR 23 - HB3 CYS 21 3.53 +/- 0.45 88.927% * 20.8123% (0.36 1.94 4.05) = 68.413% kept HD2 HIS 22 - HB3 CYS 21 5.20 +/- 0.45 10.963% * 77.9401% (0.63 4.14 6.56) = 31.586% kept QE PHE 95 - HB3 CYS 21 12.40 +/- 0.61 0.059% * 0.1988% (0.33 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 CYS 21 14.06 +/- 1.15 0.032% * 0.2148% (0.36 0.02 0.02) = 0.000% HN LEU 67 - HB3 CYS 21 17.14 +/- 0.52 0.009% * 0.3662% (0.62 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 CYS 21 17.98 +/- 0.87 0.006% * 0.4047% (0.68 0.02 0.02) = 0.000% QD PHE 55 - HB3 CYS 21 19.90 +/- 0.81 0.003% * 0.0630% (0.11 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.01 A, kept. Peak 2364 (4.60, 2.60, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.634, support = 2.51, residual support = 28.9: O T HA CYS 21 - HB3 CYS 21 2.44 +/- 0.15 99.998% * 99.6850% (0.63 10.00 2.51 28.90) = 100.000% kept HA LYS+ 102 - HB3 CYS 21 18.80 +/- 0.69 0.001% * 0.1058% (0.67 1.00 0.02 0.02) = 0.000% HA CYS 50 - HB3 CYS 21 18.10 +/- 1.58 0.001% * 0.0611% (0.39 1.00 0.02 0.02) = 0.000% HA TRP 49 - HB3 CYS 21 19.27 +/- 0.51 0.000% * 0.0825% (0.52 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HB3 CYS 21 20.44 +/- 0.40 0.000% * 0.0655% (0.42 1.00 0.02 0.02) = 0.000% Distance limit 3.45 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 = 0.639, support = 3.31, residual support = 30.2: O HD2 HIS 22 - HB2 HIS 22 3.78 +/- 0.24 71.356% * 46.0319% (0.74 2.51 33.39) = 68.532% kept HN THR 23 - HB2 HIS 22 4.41 +/- 0.28 28.590% * 52.7542% (0.42 5.05 23.41) = 31.468% kept HD1 TRP 49 - HB2 HIS 22 14.86 +/- 1.28 0.024% * 0.3938% (0.79 0.02 0.02) = 0.000% QE PHE 95 - HB2 HIS 22 14.85 +/- 0.94 0.023% * 0.1934% (0.39 0.02 0.02) = 0.000% HN LEU 67 - HB2 HIS 22 21.75 +/- 0.52 0.002% * 0.3563% (0.72 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 HIS 22 20.57 +/- 1.27 0.003% * 0.2090% (0.42 0.02 0.02) = 0.000% QD PHE 55 - HB2 HIS 22 20.70 +/- 1.37 0.003% * 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 = 0.82, support = 3.54, residual support = 31.8: O HD2 HIS 22 - HB3 HIS 22 3.56 +/- 0.28 63.071% * 73.9921% (0.95 3.13 33.39) = 83.599% kept HN THR 23 - HB3 HIS 22 3.91 +/- 0.26 36.907% * 24.8070% (0.18 5.66 23.41) = 16.401% kept HD1 TRP 49 - HB3 HIS 22 16.27 +/- 0.92 0.008% * 0.4180% (0.84 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 HIS 22 19.85 +/- 1.10 0.002% * 0.4620% (0.92 0.02 0.02) = 0.000% QE PHE 95 - HB3 HIS 22 15.23 +/- 0.83 0.011% * 0.0772% (0.15 0.02 0.02) = 0.000% HN LEU 67 - HB3 HIS 22 21.21 +/- 0.55 0.001% * 0.2436% (0.49 0.02 0.02) = 0.000% Distance limit 3.72 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 = 3.34, residual support = 23.4: QG2 THR 23 - HB3 HIS 22 3.53 +/- 0.34 99.815% * 96.0043% (0.34 3.34 23.41) = 99.997% kept QG2 THR 77 - HB3 HIS 22 10.60 +/- 0.74 0.175% * 1.6706% (0.99 0.02 0.02) = 0.003% QB ALA 88 - HB3 HIS 22 17.34 +/- 0.69 0.008% * 1.2239% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 HIS 22 24.90 +/- 0.36 0.001% * 0.6326% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 HIS 22 25.21 +/- 0.73 0.001% * 0.4686% (0.28 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.02 A, kept. Peak 2368 (7.03, 3.44, 70.99 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 3.2, residual support = 12.7: HN ALA 47 - HB THR 46 3.92 +/- 0.17 95.599% * 98.4515% (0.38 3.20 12.66) = 99.928% kept QD PHE 95 - HB THR 46 6.75 +/- 0.61 4.401% * 1.5485% (0.95 0.02 0.02) = 0.072% Distance limit 4.05 A violated in 0 structures by 0.01 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 3.21 +/- 0.25 98.977% * 97.9705% (0.87 3.25 34.52) = 99.994% kept HN MET 92 - HB THR 46 8.47 +/- 1.34 0.666% * 0.4775% (0.69 0.02 0.02) = 0.003% HN LYS+ 74 - HB THR 46 8.48 +/- 1.01 0.336% * 0.6814% (0.98 0.02 0.02) = 0.002% HN LYS+ 112 - HB THR 46 13.97 +/- 1.10 0.020% * 0.3658% (0.53 0.02 0.02) = 0.000% HN MET 11 - HB THR 46 28.21 +/- 3.97 0.000% * 0.5048% (0.73 0.02 0.02) = 0.000% Distance limit 3.55 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 = 0.386, support = 0.0199, residual support = 0.0199: HB3 LEU 80 - HB2 HIS 22 7.41 +/- 1.46 79.071% * 4.0306% (0.20 1.00 0.02 0.02) = 54.531% kept QG2 THR 77 - HB2 HIS 22 9.69 +/- 1.04 17.740% * 12.9434% (0.64 1.00 0.02 0.02) = 39.288% kept QB ALA 88 - HB2 HIS 22 16.55 +/- 0.85 0.766% * 16.1643% (0.80 1.00 0.02 0.02) = 2.119% kept HB2 LEU 31 - HB2 HIS 22 15.18 +/- 0.73 1.875% * 6.0667% (0.30 1.00 0.02 0.02) = 1.946% kept T HB2 LEU 63 - HB2 HIS 22 19.00 +/- 0.79 0.366% * 28.3087% (0.14 10.00 0.02 0.02) = 1.771% kept HG2 LYS+ 38 - HB2 HIS 22 25.79 +/- 0.50 0.067% * 13.5016% (0.67 1.00 0.02 0.02) = 0.154% HG2 LYS+ 99 - HB2 HIS 22 25.75 +/- 0.70 0.062% * 11.7377% (0.58 1.00 0.02 0.02) = 0.124% HG2 LYS+ 111 - HB2 HIS 22 25.93 +/- 0.98 0.054% * 7.2470% (0.36 1.00 0.02 0.02) = 0.067% Distance limit 3.84 A violated in 20 structures by 3.24 A, eliminated. Peak unassigned. Peak 2372 (7.93, 4.63, 51.23 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 2.97, residual support = 14.6: O HN CYS 21 - HA ALA 20 2.22 +/- 0.01 99.997% * 98.8638% (0.95 2.97 14.61) = 100.000% kept HN LYS+ 33 - HA ALA 20 13.60 +/- 0.26 0.002% * 0.4263% (0.61 0.02 0.02) = 0.000% HN ILE 89 - HA ALA 20 16.70 +/- 0.65 0.001% * 0.2170% (0.31 0.02 0.02) = 0.000% HN ILE 119 - HA ALA 20 18.96 +/- 0.61 0.000% * 0.3698% (0.53 0.02 0.02) = 0.000% HN SER 37 - HA ALA 20 17.82 +/- 0.43 0.000% * 0.1231% (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 8.14 +/- 0.41 100.000% *100.0000% (0.53 0.02 0.02) = 100.000% kept Distance limit 3.12 A violated in 20 structures by 5.02 A, eliminated. Peak unassigned. Peak 2374 (2.40, 4.68, 56.96 ppm): 5 chemical-shift based assignments, quality = 0.572, support = 0.0199, residual support = 0.0199: QG GLU- 79 - HA HIS 22 3.38 +/- 0.67 99.664% * 18.5628% (0.57 0.02 0.02) = 99.729% kept HB3 PHE 45 - HA HIS 22 10.01 +/- 0.85 0.302% * 13.7211% (0.42 0.02 0.02) = 0.223% QG GLN 32 - HA HIS 22 15.12 +/- 0.99 0.024% * 27.4474% (0.85 0.02 0.02) = 0.036% HB VAL 107 - HA HIS 22 18.72 +/- 0.79 0.006% * 26.5475% (0.82 0.02 0.02) = 0.008% QE LYS+ 112 - HA HIS 22 19.82 +/- 0.89 0.004% * 13.7211% (0.42 0.02 0.02) = 0.003% Distance limit 3.23 A violated in 3 structures by 0.37 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 = 0.372, support = 0.0198, residual support = 0.0198: T HB2 LEU 73 - HA HIS 22 8.35 +/- 0.46 36.398% * 28.4146% (0.26 10.00 0.02 0.02) = 73.057% kept HB VAL 83 - HA HIS 22 8.37 +/- 1.37 40.169% * 8.1833% (0.76 1.00 0.02 0.02) = 23.220% kept HD2 LYS+ 74 - HA HIS 22 9.21 +/- 0.94 21.103% * 1.7898% (0.17 1.00 0.02 0.02) = 2.668% kept HG3 PRO 93 - HA HIS 22 15.76 +/- 0.83 0.800% * 8.5362% (0.79 1.00 0.02 0.02) = 0.482% QD LYS+ 65 - HA HIS 22 17.96 +/- 1.36 0.424% * 7.4210% (0.69 1.00 0.02 0.02) = 0.222% HB3 MET 92 - HA HIS 22 16.97 +/- 0.78 0.493% * 4.2014% (0.39 1.00 0.02 0.02) = 0.146% QD LYS+ 102 - HA HIS 22 22.92 +/- 1.00 0.084% * 9.8627% (0.91 1.00 0.02 0.02) = 0.058% QD LYS+ 38 - HA HIS 22 23.16 +/- 0.45 0.079% * 9.4340% (0.87 1.00 0.02 0.02) = 0.053% QD LYS+ 106 - HA HIS 22 18.71 +/- 1.45 0.333% * 1.5768% (0.15 1.00 0.02 0.02) = 0.037% HB2 LYS+ 121 - HA HIS 22 25.07 +/- 0.86 0.048% * 7.0200% (0.65 1.00 0.02 0.02) = 0.024% HB2 LEU 123 - HA HIS 22 27.44 +/- 0.82 0.028% * 8.1833% (0.76 1.00 0.02 0.02) = 0.016% HD2 LYS+ 111 - HA HIS 22 25.78 +/- 0.74 0.040% * 5.3768% (0.50 1.00 0.02 0.02) = 0.015% Distance limit 3.38 A violated in 20 structures by 3.59 A, eliminated. Peak unassigned. Peak 2376 (8.91, 4.68, 56.96 ppm): 2 chemical-shift based assignments, quality = 0.387, support = 0.02, residual support = 0.02: HN ILE 19 - HA HIS 22 10.82 +/- 0.18 97.899% * 67.5049% (0.39 0.02 0.02) = 98.977% kept HN LEU 40 - HA HIS 22 20.59 +/- 0.58 2.101% * 32.4951% (0.19 0.02 0.02) = 1.023% kept Distance limit 3.51 A violated in 20 structures by 7.27 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 = 4.99, residual support = 25.2: O HN VAL 24 - HA THR 23 2.33 +/- 0.11 100.000% *100.0000% (0.64 4.99 25.19) = 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 = 25.2: HN VAL 24 - HB THR 23 2.98 +/- 0.32 100.000% *100.0000% (0.49 5.39 25.19) = 100.000% kept Distance limit 3.37 A violated in 0 structures by 0.01 A, kept. Peak 2380 (7.35, 1.28, 21.81 ppm): 24 chemical-shift based assignments, quality = 0.727, support = 4.75, residual support = 19.4: HN THR 23 - QG2 THR 23 3.44 +/- 0.34 83.461% * 62.8741% (0.73 4.79 19.36) = 97.923% kept HD2 HIS 22 - QG2 THR 23 6.02 +/- 0.43 3.138% * 35.3102% (0.76 2.56 23.41) = 2.067% kept HD1 TRP 49 - QB ALA 91 6.58 +/- 2.34 11.617% * 0.0341% (0.09 0.02 0.02) = 0.007% HN LEU 67 - QG2 THR 39 8.10 +/- 0.49 0.583% * 0.0797% (0.22 0.02 0.02) = 0.001% HE3 TRP 27 - QG2 THR 23 8.38 +/- 0.70 0.432% * 0.0804% (0.22 0.02 2.14) = 0.001% HD21 ASN 35 - QG2 THR 39 9.54 +/- 0.86 0.247% * 0.0274% (0.08 0.02 0.02) = 0.000% QE PHE 95 - QB ALA 91 9.79 +/- 0.67 0.192% * 0.0261% (0.07 0.02 0.02) = 0.000% HD1 TRP 49 - QG2 THR 23 14.97 +/- 0.68 0.014% * 0.3241% (0.90 0.02 0.02) = 0.000% QE PHE 95 - QG2 THR 23 14.76 +/- 0.52 0.015% * 0.2482% (0.69 0.02 0.02) = 0.000% QE PHE 95 - QG2 THR 39 13.00 +/- 0.40 0.032% * 0.0553% (0.15 0.02 0.02) = 0.000% HE3 TRP 27 - QG2 THR 39 11.38 +/- 1.13 0.092% * 0.0179% (0.05 0.02 0.02) = 0.000% HD21 ASN 35 - QG2 THR 23 15.75 +/- 0.81 0.010% * 0.1233% (0.34 0.02 0.02) = 0.000% HN LEU 67 - QG2 THR 23 20.11 +/- 0.56 0.002% * 0.3581% (0.99 0.02 0.02) = 0.000% HD2 HIS 22 - QG2 THR 39 15.40 +/- 0.62 0.012% * 0.0615% (0.17 0.02 0.02) = 0.000% HD2 HIS 22 - QB ALA 91 14.05 +/- 1.73 0.025% * 0.0290% (0.08 0.02 0.02) = 0.000% HN THR 23 - QG2 THR 39 15.39 +/- 0.48 0.012% * 0.0584% (0.16 0.02 0.02) = 0.000% QD PHE 55 - QB ALA 91 11.62 +/- 0.72 0.064% * 0.0106% (0.03 0.02 0.02) = 0.000% HN THR 23 - QB ALA 91 14.43 +/- 1.05 0.019% * 0.0276% (0.08 0.02 0.02) = 0.000% QD PHE 55 - QG2 THR 23 20.09 +/- 0.75 0.002% * 0.1005% (0.28 0.02 0.02) = 0.000% HE3 TRP 27 - QB ALA 91 13.87 +/- 1.08 0.024% * 0.0085% (0.02 0.02 0.02) = 0.000% QD PHE 55 - QG2 THR 39 18.59 +/- 0.66 0.004% * 0.0224% (0.06 0.02 0.02) = 0.000% HN LEU 67 - QB ALA 91 20.90 +/- 0.66 0.002% * 0.0377% (0.10 0.02 0.02) = 0.000% HD1 TRP 49 - QG2 THR 39 24.76 +/- 0.98 0.001% * 0.0721% (0.20 0.02 0.02) = 0.000% HD21 ASN 35 - QB ALA 91 21.57 +/- 1.51 0.002% * 0.0130% (0.04 0.02 0.02) = 0.000% Distance limit 4.13 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 = 1.74, residual support = 10.7: HB3 ASP- 86 - HA VAL 83 2.94 +/- 0.81 99.916% * 91.0567% (0.34 1.74 10.73) = 99.998% kept HG3 MET 96 - HA VAL 83 12.00 +/- 0.73 0.059% * 3.0733% (1.00 0.02 0.02) = 0.002% HG2 GLU- 29 - HA VAL 83 14.15 +/- 0.65 0.023% * 0.6842% (0.22 0.02 0.02) = 0.000% HG2 GLU- 36 - HA VAL 83 20.63 +/- 0.55 0.002% * 2.8370% (0.92 0.02 0.02) = 0.000% HB3 ASP- 62 - HA VAL 83 24.15 +/- 0.49 0.001% * 2.3487% (0.76 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.02 A, kept. Peak 2382 (2.93, 3.81, 65.84 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 2.25, residual support = 10.7: T HB2 ASP- 86 - HA VAL 83 2.80 +/- 0.24 99.928% * 99.6258% (0.98 10.00 2.25 10.73) = 100.000% kept HB2 ASN 28 - HA VAL 83 10.21 +/- 0.44 0.053% * 0.0912% (0.90 1.00 0.02 0.72) = 0.000% HB2 ASP- 78 - HA VAL 83 12.76 +/- 0.29 0.013% * 0.0283% (0.28 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA VAL 83 16.87 +/- 1.62 0.003% * 0.0814% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HA VAL 83 16.74 +/- 1.05 0.003% * 0.0738% (0.73 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA VAL 83 23.53 +/- 1.22 0.000% * 0.0996% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2383 (6.61, 3.81, 65.84 ppm): 3 chemical-shift based assignments, quality = 0.566, support = 4.75, residual support = 87.0: O HN VAL 83 - HA VAL 83 2.79 +/- 0.01 99.996% * 98.9867% (0.57 4.75 87.00) = 100.000% kept HN CYS 50 - HA VAL 83 18.17 +/- 1.05 0.001% * 0.7106% (0.97 0.02 0.02) = 0.000% HN TRP 49 - HA VAL 83 16.50 +/- 0.37 0.002% * 0.3027% (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 = 10.7: HN ASP- 86 - HA VAL 83 3.06 +/- 0.21 99.913% * 97.0740% (0.95 2.25 10.73) = 99.999% kept HN GLN 30 - HA VAL 83 12.09 +/- 0.61 0.032% * 0.8941% (0.98 0.02 0.02) = 0.000% HN GLU- 29 - HA VAL 83 11.18 +/- 0.44 0.049% * 0.5164% (0.57 0.02 0.02) = 0.000% HN LYS+ 99 - HA VAL 83 17.47 +/- 0.69 0.003% * 0.4090% (0.45 0.02 0.02) = 0.000% HE1 HIS 122 - HA VAL 83 20.18 +/- 1.45 0.001% * 0.4799% (0.53 0.02 0.02) = 0.000% HN GLU- 14 - HA VAL 83 25.31 +/- 2.14 0.000% * 0.6266% (0.69 0.02 0.02) = 0.000% Distance limit 3.87 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 = 0.721, support = 0.0199, residual support = 11.3: HD1 TRP 87 - HA VAL 83 4.34 +/- 0.14 94.709% * 16.2579% (0.73 0.02 11.47) = 96.564% kept HN TRP 27 - HA VAL 83 9.01 +/- 0.47 1.284% * 21.1793% (0.95 0.02 4.50) = 1.705% kept HE3 TRP 87 - HA VAL 83 7.50 +/- 0.22 3.644% * 6.2250% (0.28 0.02 11.47) = 1.422% kept HN ALA 91 - HA VAL 83 11.33 +/- 0.63 0.304% * 14.4837% (0.65 0.02 0.02) = 0.276% HN THR 39 - HA VAL 83 20.34 +/- 0.43 0.009% * 17.1105% (0.76 0.02 0.02) = 0.010% HN ALA 61 - HA VAL 83 20.11 +/- 0.53 0.010% * 12.6757% (0.57 0.02 0.02) = 0.008% HN GLU- 36 - HA VAL 83 18.65 +/- 0.53 0.016% * 7.6371% (0.34 0.02 0.02) = 0.007% HN LYS+ 102 - HA VAL 83 17.61 +/- 1.05 0.024% * 4.4308% (0.20 0.02 0.02) = 0.007% Distance limit 3.67 A violated in 10 structures by 0.63 A, eliminated. Peak unassigned. Peak 2386 (0.57, 3.77, 66.14 ppm): 9 chemical-shift based assignments, quality = 0.404, support = 1.89, residual support = 9.13: QD2 LEU 80 - HA VAL 24 2.13 +/- 0.33 91.342% * 66.7065% (0.41 1.91 9.13) = 96.395% kept QD1 LEU 80 - HA VAL 24 3.77 +/- 0.78 8.476% * 26.8557% (0.22 1.42 9.13) = 3.601% kept QD1 LEU 73 - HA VAL 24 6.86 +/- 0.64 0.154% * 1.3589% (0.80 0.02 0.02) = 0.003% QG2 VAL 41 - HA VAL 24 9.73 +/- 0.59 0.016% * 0.6369% (0.38 0.02 0.02) = 0.000% QD2 LEU 98 - HA VAL 24 10.40 +/- 0.66 0.010% * 0.3778% (0.22 0.02 0.02) = 0.000% QD1 LEU 63 - HA VAL 24 15.78 +/- 0.72 0.001% * 1.3589% (0.80 0.02 0.02) = 0.000% QD2 LEU 63 - HA VAL 24 17.58 +/- 0.75 0.000% * 1.5666% (0.92 0.02 0.02) = 0.000% QD2 LEU 115 - HA VAL 24 19.34 +/- 0.49 0.000% * 0.7608% (0.45 0.02 0.02) = 0.000% QD1 LEU 104 - HA VAL 24 18.28 +/- 0.74 0.000% * 0.3778% (0.22 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.01 A, kept. Peak 2387 (2.11, 3.77, 66.14 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 65.7: O T HB VAL 24 - HA VAL 24 2.80 +/- 0.28 99.949% * 98.9275% (1.00 10.00 3.97 65.72) = 100.000% kept QB GLN 32 - HA VAL 24 10.20 +/- 0.65 0.049% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% T HB2 PRO 68 - HA VAL 24 23.85 +/- 1.12 0.000% * 0.8581% (0.87 10.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA VAL 24 20.07 +/- 0.98 0.001% * 0.0858% (0.87 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA VAL 24 22.13 +/- 1.65 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA VAL 24 23.72 +/- 0.75 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 = 22.1: T HB3 TRP 27 - HA VAL 24 3.30 +/- 0.16 99.975% * 99.7179% (1.00 10.00 3.00 22.05) = 100.000% kept QE LYS+ 106 - HA VAL 24 16.68 +/- 1.73 0.008% * 0.0647% (0.65 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HA VAL 24 18.24 +/- 0.62 0.004% * 0.0991% (0.99 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA VAL 24 16.09 +/- 0.77 0.008% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HA VAL 24 19.21 +/- 0.65 0.003% * 0.0486% (0.49 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HA VAL 24 20.41 +/- 0.55 0.002% * 0.0249% (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 2389 (9.22, 3.77, 66.14 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.34, residual support = 65.7: O HN VAL 24 - HA VAL 24 2.80 +/- 0.02 100.000% *100.0000% (0.97 4.34 65.72) = 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 = 0.821, support = 5.62, residual support = 32.6: O HN GLU- 25 - HA VAL 24 3.60 +/- 0.02 62.173% * 63.5475% (0.92 5.62 39.07) = 74.300% kept HN ASN 28 - HA VAL 24 3.93 +/- 0.24 37.729% * 36.2209% (0.53 5.62 14.05) = 25.700% kept HN ASP- 44 - HA VAL 24 10.64 +/- 0.50 0.098% * 0.2316% (0.95 0.02 0.02) = 0.000% Distance limit 3.59 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 = 3.13, residual support = 22.0: HN TRP 27 - HA VAL 24 3.27 +/- 0.10 99.737% * 94.8117% (0.45 3.13 22.05) = 99.996% kept HD1 TRP 87 - HA VAL 24 9.16 +/- 0.66 0.234% * 1.3405% (0.99 0.02 0.02) = 0.003% HN GLU- 36 - HA VAL 24 15.66 +/- 0.42 0.008% * 1.1732% (0.87 0.02 0.02) = 0.000% HN THR 39 - HA VAL 24 17.96 +/- 0.59 0.004% * 1.3257% (0.98 0.02 0.02) = 0.000% HN LYS+ 102 - HA VAL 24 18.34 +/- 1.42 0.004% * 0.9290% (0.69 0.02 0.02) = 0.000% HN ALA 91 - HA VAL 24 15.30 +/- 0.62 0.010% * 0.2369% (0.18 0.02 0.02) = 0.000% HN ALA 61 - HA VAL 24 19.03 +/- 0.69 0.003% * 0.1830% (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 = 3.39, residual support = 65.7: O T QG1 VAL 24 - HB VAL 24 2.12 +/- 0.02 99.987% * 98.9402% (0.98 10.00 3.39 65.72) = 100.000% kept HB3 LEU 31 - HB VAL 24 11.73 +/- 0.57 0.004% * 0.0571% (0.57 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 PRO 68 13.18 +/- 1.81 0.003% * 0.0314% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB VAL 24 11.62 +/- 0.30 0.004% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% T QG1 VAL 24 - HB2 PRO 68 22.10 +/- 1.10 0.000% * 0.5853% (0.58 10.00 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 PRO 68 15.35 +/- 1.54 0.001% * 0.0434% (0.43 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HB VAL 24 19.65 +/- 0.87 0.000% * 0.0733% (0.73 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 PRO 68 20.60 +/- 1.86 0.000% * 0.0597% (0.59 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 PRO 68 18.31 +/- 0.81 0.000% * 0.0338% (0.33 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB2 PRO 68 15.23 +/- 1.88 0.001% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB VAL 24 24.48 +/- 1.33 0.000% * 0.0531% (0.53 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB VAL 24 29.36 +/- 1.38 0.000% * 0.1009% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 2.89 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 = 65.7: O QG2 VAL 24 - HB VAL 24 2.12 +/- 0.02 99.991% * 97.9930% (1.00 3.46 65.72) = 100.000% kept HG LEU 63 - HB2 PRO 68 11.09 +/- 1.47 0.008% * 0.3293% (0.58 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 PRO 68 15.35 +/- 1.54 0.001% * 0.0748% (0.13 0.02 0.02) = 0.000% HG LEU 63 - HB VAL 24 23.43 +/- 1.13 0.000% * 0.5566% (0.98 0.02 0.02) = 0.000% QG2 VAL 24 - HB2 PRO 68 21.57 +/- 0.88 0.000% * 0.3352% (0.59 0.02 0.02) = 0.000% QG1 VAL 107 - HB VAL 24 19.65 +/- 0.87 0.000% * 0.1264% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB2 PRO 68 21.91 +/- 1.65 0.000% * 0.2173% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB VAL 24 28.53 +/- 1.41 0.000% * 0.3674% (0.65 0.02 0.02) = 0.000% Distance limit 3.08 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 = 0.82, support = 1.74, residual support = 6.87: QD2 LEU 80 - HB VAL 24 3.35 +/- 0.73 64.600% * 55.4505% (0.80 1.91 9.13) = 71.645% kept QG1 VAL 83 - HB VAL 24 3.88 +/- 0.88 34.909% * 40.6062% (0.87 1.29 1.15) = 28.352% kept QD1 LEU 73 - HB VAL 24 9.06 +/- 0.68 0.193% * 0.2978% (0.41 0.02 0.02) = 0.001% QD1 LEU 63 - HB2 PRO 68 10.33 +/- 1.07 0.137% * 0.1761% (0.24 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 PRO 68 12.32 +/- 2.00 0.055% * 0.4135% (0.57 0.02 0.02) = 0.000% QG2 ILE 89 - HB VAL 24 11.33 +/- 0.87 0.046% * 0.1806% (0.25 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 PRO 68 13.88 +/- 1.35 0.021% * 0.3274% (0.45 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 PRO 68 13.11 +/- 0.77 0.027% * 0.1761% (0.24 0.02 0.02) = 0.000% QD1 LEU 104 - HB VAL 24 20.16 +/- 0.91 0.002% * 0.6990% (0.97 0.02 0.02) = 0.000% QD1 LEU 63 - HB VAL 24 17.92 +/- 0.94 0.003% * 0.2978% (0.41 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 PRO 68 20.08 +/- 1.03 0.002% * 0.3431% (0.47 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 PRO 68 20.24 +/- 0.47 0.002% * 0.3716% (0.51 0.02 0.02) = 0.000% QD2 LEU 115 - HB VAL 24 21.32 +/- 0.83 0.001% * 0.5535% (0.76 0.02 0.02) = 0.000% QG2 ILE 89 - HB2 PRO 68 21.24 +/- 0.42 0.001% * 0.1068% (0.15 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.01 A, kept. Peak 2395 (3.77, 2.11, 32.16 ppm): 6 chemical-shift based assignments, quality = 0.892, support = 3.95, residual support = 65.4: O T HA VAL 24 - HB VAL 24 2.80 +/- 0.28 86.561% * 96.2199% (0.90 10.00 3.97 65.72) = 99.512% kept O HD2 PRO 68 - HB2 PRO 68 3.88 +/- 0.11 13.434% * 3.0390% (0.10 1.00 5.47 35.65) = 0.488% HA LYS+ 38 - HB2 PRO 68 15.04 +/- 1.23 0.004% * 0.0569% (0.53 1.00 0.02 0.02) = 0.000% T HA VAL 24 - HB2 PRO 68 23.85 +/- 1.12 0.000% * 0.5692% (0.53 10.00 0.02 0.02) = 0.000% HA LYS+ 38 - HB VAL 24 20.80 +/- 0.61 0.001% * 0.0962% (0.90 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - HB VAL 24 25.81 +/- 1.49 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 = 3.39, residual support = 65.7: O T HB VAL 24 - QG1 VAL 24 2.12 +/- 0.02 99.988% * 98.6521% (0.92 10.00 3.39 65.72) = 100.000% kept QB GLN 32 - QG1 VAL 24 9.93 +/- 0.87 0.011% * 0.1031% (0.97 1.00 0.02 0.02) = 0.000% T HB2 PRO 68 - QG1 VAL 24 22.10 +/- 1.10 0.000% * 1.0592% (0.99 10.00 0.02 0.02) = 0.000% HG3 GLU- 100 - QG1 VAL 24 18.42 +/- 1.16 0.000% * 0.0691% (0.65 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - QG1 VAL 24 17.76 +/- 1.65 0.000% * 0.0266% (0.25 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - QG1 VAL 24 19.00 +/- 1.47 0.000% * 0.0330% (0.31 1.00 0.02 0.02) = 0.000% HG2 MET 11 - QG1 VAL 24 22.47 +/- 3.45 0.000% * 0.0238% (0.22 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - QG1 VAL 24 21.32 +/- 1.09 0.000% * 0.0330% (0.31 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 = 0.491, support = 5.82, residual support = 36.9: HN GLU- 25 - HB VAL 24 3.17 +/- 0.61 70.862% * 48.6094% (0.53 5.85 39.07) = 85.221% kept O HN ASN 69 - HB2 PRO 68 3.94 +/- 0.60 26.784% * 19.5943% (0.20 6.15 26.11) = 12.984% kept HN ASN 28 - HB VAL 24 5.71 +/- 0.26 2.330% * 31.1331% (0.92 2.14 14.05) = 1.795% kept HN ASP- 44 - HB VAL 24 13.15 +/- 0.71 0.019% * 0.1789% (0.57 0.02 0.02) = 0.000% HN ASP- 44 - HB2 PRO 68 16.55 +/- 0.59 0.004% * 0.1058% (0.33 0.02 0.02) = 0.000% HN ASN 28 - HB2 PRO 68 21.78 +/- 1.01 0.001% * 0.1725% (0.55 0.02 0.02) = 0.000% HN ASN 69 - HB VAL 24 24.59 +/- 0.82 0.000% * 0.1078% (0.34 0.02 0.02) = 0.000% HN GLU- 25 - HB2 PRO 68 25.40 +/- 1.32 0.000% * 0.0983% (0.31 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.04 A, kept. Peak 2398 (9.23, 2.11, 32.16 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 4.68, residual support = 65.7: O HN VAL 24 - HB VAL 24 2.36 +/- 0.23 100.000% * 99.7480% (0.38 4.68 65.72) = 100.000% kept HN VAL 24 - HB2 PRO 68 25.72 +/- 1.27 0.000% * 0.2520% (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 = 65.7: HN VAL 24 - QG1 VAL 24 2.25 +/- 0.47 100.000% *100.0000% (0.73 4.09 65.72) = 100.000% kept Distance limit 3.09 A violated in 0 structures by 0.01 A, kept. Peak 2400 (8.80, 2.20, 28.95 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 6.16, residual support = 127.1: O HN GLU- 25 - HB2 GLU- 25 2.43 +/- 0.42 99.019% * 98.5401% (0.41 6.16 127.12) = 99.992% kept HN ASN 28 - HB2 GLU- 25 5.73 +/- 0.12 0.978% * 0.7624% (0.98 0.02 4.50) = 0.008% HN ASP- 44 - HB2 GLU- 25 14.98 +/- 0.30 0.003% * 0.3487% (0.45 0.02 0.02) = 0.000% HN ASN 69 - HB2 GLU- 25 23.75 +/- 0.56 0.000% * 0.3487% (0.45 0.02 0.02) = 0.000% Distance limit 3.24 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 = 0.425, support = 5.89, residual support = 124.1: O HN GLU- 25 - HB3 GLU- 25 3.01 +/- 0.63 96.312% * 60.0836% (0.41 5.99 127.12) = 97.551% kept HN ASN 28 - HB3 GLU- 25 5.66 +/- 0.16 3.679% * 39.4790% (0.98 1.65 4.50) = 2.449% kept HN ASP- 44 - HB3 GLU- 25 15.27 +/- 0.30 0.009% * 0.2187% (0.45 0.02 0.02) = 0.000% HN ASN 69 - HB3 GLU- 25 23.59 +/- 0.84 0.001% * 0.2187% (0.45 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.02 A, kept. Peak 2402 (8.14, 2.01, 28.95 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 5.27, residual support = 28.2: HN THR 26 - HB3 GLU- 25 3.09 +/- 0.23 99.998% * 98.7478% (0.34 5.27 28.18) = 100.000% kept HN LEU 71 - HB3 GLU- 25 18.42 +/- 0.55 0.002% * 0.8398% (0.76 0.02 0.02) = 0.000% HN GLU- 114 - HB3 GLU- 25 31.19 +/- 0.47 0.000% * 0.4124% (0.38 0.02 0.02) = 0.000% Distance limit 3.70 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 3.45 +/- 0.11 98.650% * 88.7687% (0.26 2.00 2.00) = 99.975% kept HN GLN 32 - HA GLU- 25 8.35 +/- 0.24 0.505% * 3.4222% (1.00 0.02 0.02) = 0.020% HN LEU 80 - HA SER 82 7.96 +/- 0.17 0.666% * 0.3422% (0.10 0.02 0.56) = 0.003% HN LEU 80 - HA GLU- 25 11.19 +/- 0.64 0.090% * 1.0563% (0.31 0.02 0.02) = 0.001% HN SER 85 - HA GLU- 25 13.40 +/- 0.51 0.030% * 2.7403% (0.80 0.02 0.02) = 0.001% HN ALA 34 - HA GLU- 25 12.36 +/- 0.24 0.047% * 1.4069% (0.41 0.02 0.02) = 0.001% HN GLN 32 - HA SER 82 17.16 +/- 0.65 0.007% * 1.1086% (0.32 0.02 0.02) = 0.000% HN ALA 34 - HA SER 82 20.25 +/- 0.60 0.002% * 0.4558% (0.13 0.02 0.02) = 0.000% HN CYS 53 - HA SER 82 20.13 +/- 0.76 0.003% * 0.1710% (0.05 0.02 0.02) = 0.000% HN CYS 53 - HA GLU- 25 24.97 +/- 0.77 0.001% * 0.5280% (0.15 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.01 A, kept. Peak 2404 (8.80, 4.18, 61.45 ppm): 8 chemical-shift based assignments, quality = 0.521, support = 5.5, residual support = 103.5: O HN GLU- 25 - HA GLU- 25 2.73 +/- 0.03 85.076% * 42.0331% (0.41 5.99 127.12) = 80.738% kept HN ASN 28 - HA GLU- 25 3.65 +/- 0.05 14.861% * 57.4080% (0.98 3.43 4.50) = 19.262% kept HN GLU- 25 - HA SER 82 9.91 +/- 0.66 0.040% * 0.0455% (0.13 0.02 0.02) = 0.000% HN ASN 28 - HA SER 82 11.58 +/- 0.63 0.015% * 0.1084% (0.32 0.02 0.02) = 0.000% HN ASP- 44 - HA GLU- 25 14.20 +/- 0.38 0.004% * 0.1530% (0.45 0.02 0.02) = 0.000% HN ASP- 44 - HA SER 82 14.94 +/- 0.32 0.003% * 0.0496% (0.15 0.02 0.02) = 0.000% HN ASN 69 - HA GLU- 25 22.88 +/- 0.55 0.000% * 0.1530% (0.45 0.02 0.02) = 0.000% HN ASN 69 - HA SER 82 28.52 +/- 0.60 0.000% * 0.0496% (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 = 0.363, support = 3.1, residual support = 5.76: HN ALA 84 - HA SER 82 4.18 +/- 0.13 60.461% * 45.2775% (0.20 4.20 6.62) = 59.488% kept HD21 ASN 28 - HA GLU- 25 4.53 +/- 0.09 37.862% * 49.2272% (0.61 1.48 4.50) = 40.502% kept HZ2 TRP 87 - HA GLU- 25 10.54 +/- 0.70 0.261% * 0.4510% (0.41 0.02 0.02) = 0.003% HE21 GLN 32 - HA GLU- 25 10.03 +/- 1.36 0.460% * 0.2442% (0.22 0.02 0.02) = 0.002% HD21 ASN 28 - HA SER 82 9.77 +/- 0.98 0.452% * 0.2155% (0.20 0.02 0.02) = 0.002% HN ALA 84 - HA GLU- 25 11.98 +/- 0.47 0.113% * 0.6653% (0.61 0.02 0.02) = 0.002% HZ2 TRP 87 - HA SER 82 9.80 +/- 0.28 0.376% * 0.1461% (0.13 0.02 0.02) = 0.001% HN LEU 63 - HA GLU- 25 23.47 +/- 0.52 0.002% * 1.0872% (0.99 0.02 0.02) = 0.000% HN ILE 56 - HA GLU- 25 25.68 +/- 0.78 0.001% * 1.0377% (0.95 0.02 0.02) = 0.000% HN ILE 56 - HA SER 82 22.61 +/- 0.76 0.002% * 0.3361% (0.31 0.02 0.02) = 0.000% HN LYS+ 111 - HA GLU- 25 26.62 +/- 0.51 0.001% * 0.6653% (0.61 0.02 0.02) = 0.000% HN LYS+ 111 - HA SER 82 22.52 +/- 0.70 0.003% * 0.2155% (0.20 0.02 0.02) = 0.000% HE21 GLN 32 - HA SER 82 20.01 +/- 1.72 0.006% * 0.0791% (0.07 0.02 0.02) = 0.000% HN LEU 63 - HA SER 82 25.17 +/- 0.51 0.001% * 0.3522% (0.32 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.08 A, kept. Peak 2406 (2.92, 4.18, 61.45 ppm): 16 chemical-shift based assignments, quality = 0.991, support = 1.45, residual support = 4.5: HB2 ASN 28 - HA GLU- 25 3.49 +/- 0.27 97.040% * 92.8130% (0.99 1.45 4.50) = 99.988% kept HB2 ASP- 86 - HA SER 82 6.58 +/- 0.41 2.484% * 0.3037% (0.24 0.02 0.02) = 0.008% QE LYS+ 33 - HA GLU- 25 11.54 +/- 1.77 0.126% * 1.2882% (1.00 0.02 0.02) = 0.002% HB2 ASP- 86 - HA GLU- 25 11.98 +/- 0.56 0.068% * 0.9375% (0.73 0.02 0.02) = 0.001% HB2 ASP- 78 - HA SER 82 11.72 +/- 0.23 0.074% * 0.2537% (0.20 0.02 0.02) = 0.000% HB2 ASN 35 - HA GLU- 25 13.28 +/- 0.62 0.037% * 0.4846% (0.38 0.02 0.02) = 0.000% HB2 ASN 28 - HA SER 82 12.98 +/- 0.67 0.041% * 0.4145% (0.32 0.02 0.02) = 0.000% HB2 ASP- 76 - HA GLU- 25 13.73 +/- 0.51 0.030% * 0.2555% (0.20 0.02 0.02) = 0.000% HB2 ASP- 76 - HA SER 82 11.54 +/- 0.43 0.084% * 0.0828% (0.06 0.02 0.02) = 0.000% HB2 ASP- 78 - HA GLU- 25 17.28 +/- 0.66 0.007% * 0.7831% (0.61 0.02 0.02) = 0.000% QE LYS+ 65 - HA GLU- 25 23.19 +/- 1.59 0.001% * 1.1918% (0.92 0.02 0.02) = 0.000% QE LYS+ 33 - HA SER 82 20.03 +/- 1.71 0.004% * 0.4173% (0.32 0.02 0.02) = 0.000% HB2 ASN 35 - HA SER 82 20.90 +/- 1.08 0.002% * 0.1570% (0.12 0.02 0.02) = 0.000% QE LYS+ 65 - HA SER 82 26.17 +/- 1.33 0.001% * 0.3861% (0.30 0.02 0.02) = 0.000% HB2 ASN 69 - HA GLU- 25 23.34 +/- 0.70 0.001% * 0.1747% (0.14 0.02 0.02) = 0.000% HB2 ASN 69 - HA SER 82 29.76 +/- 0.84 0.000% * 0.0566% (0.04 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.10 A, kept. Peak 2407 (1.36, 4.18, 61.45 ppm): 32 chemical-shift based assignments, quality = 0.311, support = 0.0196, residual support = 5.86: QB ALA 84 - HA SER 82 4.55 +/- 0.10 85.625% * 2.6264% (0.32 0.02 6.62) = 88.183% kept HB3 LEU 80 - HA SER 82 6.75 +/- 0.47 8.788% * 1.2898% (0.16 0.02 0.56) = 4.445% kept HB2 LEU 31 - HA GLU- 25 8.12 +/- 0.45 2.835% * 2.7903% (0.34 0.02 0.02) = 3.102% kept HB3 LEU 80 - HA GLU- 25 9.56 +/- 0.99 1.406% * 3.9817% (0.49 0.02 0.02) = 2.196% kept QB ALA 84 - HA GLU- 25 12.05 +/- 0.39 0.257% * 8.1077% (0.99 0.02 0.02) = 0.816% HB3 LEU 73 - HA GLU- 25 11.16 +/- 0.36 0.404% * 3.3630% (0.41 0.02 0.02) = 0.533% HG3 LYS+ 33 - HA GLU- 25 12.65 +/- 1.80 0.285% * 2.2744% (0.28 0.02 0.02) = 0.254% HG LEU 98 - HA GLU- 25 16.06 +/- 0.54 0.046% * 7.7381% (0.95 0.02 0.02) = 0.138% HB3 ASP- 44 - HA GLU- 25 16.98 +/- 0.79 0.034% * 5.9400% (0.73 0.02 0.02) = 0.078% HB VAL 42 - HA GLU- 25 16.95 +/- 0.50 0.033% * 2.7903% (0.34 0.02 0.02) = 0.036% HB3 ASP- 44 - HA SER 82 16.60 +/- 0.55 0.037% * 1.9242% (0.24 0.02 0.02) = 0.028% HG LEU 98 - HA SER 82 17.87 +/- 0.64 0.024% * 2.5067% (0.31 0.02 0.02) = 0.024% HB2 LEU 31 - HA SER 82 15.14 +/- 0.63 0.066% * 0.9039% (0.11 0.02 0.02) = 0.024% HB3 PRO 93 - HA SER 82 18.10 +/- 0.33 0.022% * 2.6440% (0.32 0.02 0.02) = 0.023% HB3 PRO 93 - HA GLU- 25 22.01 +/- 0.64 0.007% * 8.1620% (1.00 0.02 0.02) = 0.022% HB3 LEU 73 - HA SER 82 15.93 +/- 0.76 0.050% * 1.0894% (0.13 0.02 0.02) = 0.021% HG3 LYS+ 106 - HA GLU- 25 21.70 +/- 0.90 0.008% * 5.2918% (0.65 0.02 0.02) = 0.016% HB2 LEU 63 - HA GLU- 25 21.82 +/- 0.63 0.007% * 4.9615% (0.61 0.02 0.02) = 0.014% HG3 LYS+ 102 - HA GLU- 25 21.61 +/- 1.47 0.008% * 3.6674% (0.45 0.02 0.02) = 0.012% HG3 LYS+ 106 - HA SER 82 20.01 +/- 1.06 0.013% * 1.7142% (0.21 0.02 0.02) = 0.009% QB ALA 124 - HA GLU- 25 26.18 +/- 1.25 0.002% * 7.0957% (0.87 0.02 0.02) = 0.007% HB VAL 42 - HA SER 82 20.25 +/- 0.51 0.011% * 0.9039% (0.11 0.02 0.02) = 0.004% HG3 LYS+ 65 - HA GLU- 25 24.88 +/- 1.15 0.003% * 2.7903% (0.34 0.02 0.02) = 0.004% HB2 LEU 63 - HA SER 82 23.65 +/- 0.54 0.004% * 1.6072% (0.20 0.02 0.02) = 0.003% HG3 LYS+ 33 - HA SER 82 21.66 +/- 1.65 0.009% * 0.7368% (0.09 0.02 0.02) = 0.002% HG3 LYS+ 102 - HA SER 82 23.91 +/- 1.30 0.004% * 1.1880% (0.15 0.02 0.02) = 0.002% HB2 LYS+ 112 - HA GLU- 25 31.36 +/- 0.63 0.001% * 4.3037% (0.53 0.02 0.02) = 0.001% HG2 LYS+ 111 - HA SER 82 24.18 +/- 0.93 0.004% * 0.7368% (0.09 0.02 0.02) = 0.001% QB ALA 124 - HA SER 82 29.28 +/- 1.02 0.001% * 2.2986% (0.28 0.02 0.02) = 0.001% HG2 LYS+ 111 - HA GLU- 25 29.17 +/- 0.70 0.001% * 2.2744% (0.28 0.02 0.02) = 0.001% HB2 LYS+ 112 - HA SER 82 27.98 +/- 0.62 0.002% * 1.3942% (0.17 0.02 0.02) = 0.001% HG3 LYS+ 65 - HA SER 82 28.27 +/- 1.06 0.002% * 0.9039% (0.11 0.02 0.02) = 0.001% Distance limit 3.47 A violated in 20 structures by 0.97 A, eliminated. Peak unassigned. Peak 2408 (1.04, 4.18, 61.45 ppm): 10 chemical-shift based assignments, quality = 0.556, support = 0.0198, residual support = 0.0198: QG2 VAL 108 - HA SER 82 14.71 +/- 0.95 57.708% * 7.4304% (0.30 0.02 0.02) = 42.387% kept QG2 VAL 108 - HA GLU- 25 18.63 +/- 1.02 14.034% * 22.9376% (0.92 0.02 0.02) = 31.821% kept HB2 LEU 104 - HA GLU- 25 22.15 +/- 0.56 5.041% * 19.8967% (0.80 0.02 0.02) = 9.915% kept QD1 ILE 119 - HA GLU- 25 21.41 +/- 0.76 6.209% * 12.0948% (0.49 0.02 0.02) = 7.423% kept QD1 ILE 119 - HA SER 82 21.64 +/- 0.73 5.762% * 3.9180% (0.16 0.02 0.02) = 2.232% kept HB2 LEU 104 - HA SER 82 23.65 +/- 0.77 3.411% * 6.4453% (0.26 0.02 0.02) = 2.173% kept HG LEU 63 - HA GLU- 25 23.67 +/- 0.92 3.383% * 5.5320% (0.22 0.02 0.02) = 1.850% kept HG3 LYS+ 112 - HA GLU- 25 30.51 +/- 0.95 0.755% * 15.0711% (0.61 0.02 0.02) = 1.125% kept HG3 LYS+ 112 - HA SER 82 27.62 +/- 0.92 1.371% * 4.8821% (0.20 0.02 0.02) = 0.662% HG LEU 63 - HA SER 82 25.15 +/- 0.78 2.325% * 1.7920% (0.07 0.02 0.02) = 0.412% Distance limit 3.83 A violated in 20 structures by 9.66 A, eliminated. Peak unassigned. Peak 2409 (2.22, 4.15, 66.74 ppm): 9 chemical-shift based assignments, quality = 0.246, support = 2.05, residual support = 8.94: HB2 GLU- 29 - HA THR 26 2.52 +/- 0.71 92.157% * 17.8151% (0.22 1.31 1.93) = 73.293% kept HB2 GLU- 25 - HA THR 26 4.53 +/- 0.47 7.816% * 76.5442% (0.31 4.07 28.18) = 26.706% kept HB3 ASP- 76 - HA THR 26 13.81 +/- 0.65 0.008% * 1.0919% (0.90 0.02 0.02) = 0.000% QG GLN 17 - HA THR 26 13.40 +/- 1.46 0.011% * 0.5005% (0.41 0.02 0.02) = 0.000% HB2 MET 96 - HA THR 26 14.98 +/- 0.35 0.005% * 1.0919% (0.90 0.02 0.02) = 0.000% HG2 GLU- 100 - HA THR 26 19.15 +/- 0.72 0.001% * 1.1517% (0.95 0.02 0.02) = 0.000% HB VAL 70 - HA THR 26 17.70 +/- 0.47 0.002% * 0.5926% (0.49 0.02 0.02) = 0.000% HB2 ASP- 105 - HA THR 26 23.32 +/- 0.41 0.000% * 0.8363% (0.69 0.02 0.02) = 0.000% HG3 MET 92 - HA THR 26 24.13 +/- 1.39 0.000% * 0.3758% (0.31 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.05 A, kept. Peak 2410 (8.14, 4.15, 66.74 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 4.59, residual support = 35.5: O HN THR 26 - HA THR 26 2.81 +/- 0.01 99.995% * 98.5650% (0.34 4.59 35.47) = 100.000% kept HN LEU 71 - HA THR 26 14.55 +/- 0.41 0.005% * 0.9624% (0.76 0.02 0.02) = 0.000% HN GLU- 114 - HA THR 26 28.64 +/- 0.42 0.000% * 0.4726% (0.38 0.02 0.02) = 0.000% Distance limit 3.56 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 = 0.525, support = 1.59, residual support = 4.43: HN GLN 30 - HA THR 26 3.92 +/- 0.29 24.380% * 81.7552% (0.69 1.90 5.76) = 65.182% kept HN GLU- 29 - HA THR 26 3.19 +/- 0.13 75.597% * 14.0835% (0.22 1.01 1.93) = 34.817% kept HN GLU- 14 - HA THR 26 15.08 +/- 2.66 0.014% * 1.2290% (0.98 0.02 0.02) = 0.001% HN ASP- 86 - HA THR 26 15.44 +/- 0.42 0.006% * 0.7605% (0.61 0.02 0.02) = 0.000% HN LYS+ 99 - HA THR 26 18.82 +/- 0.54 0.002% * 1.0473% (0.84 0.02 0.02) = 0.000% HE1 HIS 122 - HA THR 26 20.74 +/- 1.01 0.001% * 1.1245% (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 = 0.375, support = 2.25, residual support = 14.2: HN THR 23 - HB THR 26 3.35 +/- 0.25 97.448% * 91.7939% (0.38 2.25 14.18) = 99.939% kept HD2 HIS 22 - HB THR 26 6.66 +/- 0.91 2.526% * 2.1548% (0.99 0.02 0.02) = 0.061% HD21 ASN 35 - HB THR 26 14.93 +/- 0.99 0.014% * 1.4934% (0.69 0.02 0.02) = 0.000% QE PHE 95 - HB THR 26 16.39 +/- 0.54 0.008% * 0.7416% (0.34 0.02 0.02) = 0.000% HD1 TRP 49 - HB THR 26 20.38 +/- 0.51 0.002% * 2.1548% (0.99 0.02 0.02) = 0.000% HN LEU 67 - HB THR 26 20.50 +/- 0.51 0.002% * 1.6615% (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 = 4.42, residual support = 22.1: HN TRP 27 - HB THR 26 3.28 +/- 0.13 99.955% * 98.0715% (0.84 4.42 22.12) = 100.000% kept HD1 TRP 87 - HB THR 26 14.14 +/- 0.77 0.016% * 0.4605% (0.87 0.02 0.02) = 0.000% HN GLU- 36 - HB THR 26 15.06 +/- 0.40 0.011% * 0.2584% (0.49 0.02 0.02) = 0.000% HN THR 39 - HB THR 26 17.44 +/- 0.28 0.005% * 0.4761% (0.90 0.02 0.02) = 0.000% HN ALA 61 - HB THR 26 18.48 +/- 0.61 0.003% * 0.2183% (0.41 0.02 0.02) = 0.000% HN ALA 91 - HB THR 26 19.24 +/- 0.78 0.003% * 0.2584% (0.49 0.02 0.02) = 0.000% HE3 TRP 87 - HB THR 26 17.10 +/- 0.77 0.005% * 0.0930% (0.18 0.02 0.02) = 0.000% HN LYS+ 102 - HB THR 26 20.69 +/- 1.25 0.002% * 0.1639% (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 = 35.5: O HN THR 26 - HB THR 26 1.98 +/- 0.04 100.000% * 99.8152% (0.80 4.16 35.47) = 100.000% kept HN LEU 71 - HB THR 26 15.81 +/- 0.41 0.000% * 0.1848% (0.31 0.02 0.02) = 0.000% Distance limit 3.24 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 = 0.175, support = 0.75, residual support = 2.74: HA CYS 21 - QG2 THR 26 1.98 +/- 0.18 99.755% * 81.7100% (0.18 0.75 2.74) = 99.969% kept HA ALA 20 - QG2 THR 26 5.46 +/- 0.21 0.236% * 10.7923% (0.87 0.02 0.02) = 0.031% HA LEU 71 - QG2 THR 26 9.71 +/- 0.38 0.008% * 1.9197% (0.15 0.02 0.02) = 0.000% HA LYS+ 102 - QG2 THR 26 16.83 +/- 0.67 0.000% * 5.5780% (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 = 0.871, support = 0.0198, residual support = 0.0198: HB2 GLU- 14 - QG2 THR 26 10.57 +/- 1.67 62.580% * 18.7520% (0.92 0.02 0.02) = 71.860% kept HG2 MET 11 - QG2 THR 26 15.87 +/- 3.08 9.352% * 19.2160% (0.95 0.02 0.02) = 11.004% kept HB2 PRO 93 - QG2 THR 26 14.39 +/- 0.62 11.564% * 12.3210% (0.61 0.02 0.02) = 8.725% kept HG2 PRO 58 - QG2 THR 26 18.20 +/- 0.44 2.874% * 17.6208% (0.87 0.02 0.02) = 3.101% kept HG3 PRO 52 - QG2 THR 26 19.26 +/- 1.31 2.035% * 17.6208% (0.87 0.02 0.02) = 2.196% kept HB VAL 108 - QG2 THR 26 17.30 +/- 0.97 4.025% * 5.0653% (0.25 0.02 0.02) = 1.249% kept HB2 PRO 68 - QG2 THR 26 16.37 +/- 1.37 5.418% * 3.1343% (0.15 0.02 0.02) = 1.040% kept HB2 ARG+ 54 - QG2 THR 26 19.25 +/- 0.86 2.153% * 6.2698% (0.31 0.02 0.02) = 0.827% Distance limit 3.34 A violated in 20 structures by 6.39 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 = 5.76: T HG2 GLN 30 - QG2 THR 26 2.93 +/- 0.52 99.471% * 99.5048% (0.99 10.00 0.75 5.76) = 99.999% kept HB3 ASN 28 - QG2 THR 26 7.49 +/- 0.16 0.525% * 0.2584% (0.97 1.00 0.02 0.11) = 0.001% HB3 HIS 122 - QG2 THR 26 17.37 +/- 0.51 0.003% * 0.0744% (0.28 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - QG2 THR 26 20.06 +/- 0.78 0.001% * 0.1624% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.04 A, kept. Peak 2419 (0.58, 2.99, 30.32 ppm): 7 chemical-shift based assignments, quality = 0.822, support = 2.33, residual support = 8.16: QD2 LEU 80 - HB3 TRP 27 3.18 +/- 0.51 59.621% * 46.9110% (0.80 2.50 6.38) = 72.747% kept QD1 LEU 73 - HB3 TRP 27 4.20 +/- 0.71 20.306% * 43.9888% (1.00 1.87 14.38) = 23.234% kept QG1 VAL 83 - HB3 TRP 27 3.86 +/- 0.49 20.049% * 7.7068% (0.18 1.87 4.50) = 4.019% kept QD1 LEU 63 - HB3 TRP 27 13.24 +/- 0.74 0.012% * 0.4695% (1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 TRP 27 14.97 +/- 0.77 0.006% * 0.2658% (0.57 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 TRP 27 17.03 +/- 0.49 0.003% * 0.3922% (0.84 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 TRP 27 16.25 +/- 0.69 0.003% * 0.2658% (0.57 0.02 0.02) = 0.000% Distance limit 3.42 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 = 22.1: T HA VAL 24 - HB3 TRP 27 3.30 +/- 0.16 99.147% * 98.5200% (0.76 10.00 3.00 22.05) = 100.000% kept HA VAL 83 - HB3 TRP 27 7.49 +/- 0.57 0.839% * 0.0174% (0.14 1.00 0.02 4.50) = 0.000% T HA LYS+ 38 - HB3 TRP 27 16.81 +/- 0.60 0.006% * 1.2636% (0.98 10.00 0.02 0.02) = 0.000% T HA GLU- 100 - HB3 TRP 27 16.16 +/- 0.63 0.008% * 0.1989% (0.15 10.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.02 A, kept. Peak 2421 (3.77, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 3.0, residual support = 22.1: HA VAL 24 - HB2 TRP 27 2.18 +/- 0.17 99.999% * 99.1878% (0.97 3.00 22.05) = 100.000% kept HA LYS+ 38 - HB2 TRP 27 16.82 +/- 0.46 0.001% * 0.5487% (0.80 0.02 0.02) = 0.000% HA ALA 61 - HB2 TRP 27 17.42 +/- 0.74 0.000% * 0.0927% (0.14 0.02 0.02) = 0.000% HD2 PRO 68 - HB2 TRP 27 21.12 +/- 1.33 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 = 0.904, support = 2.42, residual support = 6.65: QD2 LEU 80 - HB2 TRP 27 3.21 +/- 0.36 60.704% * 46.9856% (0.98 2.53 6.38) = 82.156% kept QG1 VAL 83 - HB2 TRP 27 3.58 +/- 0.37 33.930% * 11.9706% (0.38 1.69 4.50) = 11.699% kept QD1 LEU 73 - HB2 TRP 27 5.14 +/- 0.55 5.347% * 39.8965% (0.90 2.35 14.38) = 6.145% kept QD1 LEU 63 - HB2 TRP 27 14.46 +/- 0.72 0.008% * 0.3394% (0.90 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 TRP 27 16.75 +/- 0.73 0.003% * 0.3161% (0.84 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 TRP 27 18.29 +/- 0.46 0.002% * 0.3751% (0.99 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 TRP 27 16.14 +/- 0.77 0.004% * 0.1168% (0.31 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 2423 (0.01, 4.13, 56.27 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 3.08, residual support = 18.2: QD1 LEU 31 - HA ASN 28 3.30 +/- 0.52 100.000% *100.0000% (0.76 3.08 18.23) = 100.000% kept Distance limit 3.57 A violated in 0 structures by 0.08 A, kept. Peak 2424 (4.03, 2.16, 36.74 ppm): 8 chemical-shift based assignments, quality = 0.223, support = 4.2, residual support = 92.4: O T HA GLU- 29 - HG3 GLU- 29 3.19 +/- 0.49 99.735% * 97.0747% (0.22 10.00 4.20 92.35) = 99.997% kept T HA LYS+ 33 - HG3 GLU- 29 9.80 +/- 0.59 0.188% * 1.4873% (0.34 10.00 0.02 0.02) = 0.003% HB2 SER 37 - HG3 GLU- 29 15.60 +/- 0.80 0.012% * 0.4208% (0.97 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 GLU- 29 12.82 +/- 0.82 0.033% * 0.0673% (0.15 1.00 0.02 0.02) = 0.000% HA VAL 70 - HG3 GLU- 29 17.55 +/- 1.06 0.007% * 0.2821% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 GLU- 29 15.43 +/- 1.40 0.021% * 0.0863% (0.20 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HG3 GLU- 29 19.53 +/- 1.70 0.004% * 0.2995% (0.69 1.00 0.02 0.02) = 0.000% HA GLN 116 - HG3 GLU- 29 28.51 +/- 1.25 0.000% * 0.2821% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.02 A, kept. Peak 2425 (7.19, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.66, residual support = 96.1: O HD1 TRP 27 - HB2 TRP 27 2.77 +/- 0.26 98.944% * 98.5332% (0.98 3.66 96.06) = 99.995% kept HE21 GLN 30 - HB2 TRP 27 7.81 +/- 1.81 1.052% * 0.5076% (0.92 0.02 0.02) = 0.005% QD PHE 59 - HB2 TRP 27 15.81 +/- 0.62 0.003% * 0.5390% (0.98 0.02 0.02) = 0.000% HH2 TRP 49 - HB2 TRP 27 20.22 +/- 1.82 0.001% * 0.4202% (0.76 0.02 0.02) = 0.000% Distance limit 3.70 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 = 5.23, residual support = 96.1: O HN TRP 27 - HB2 TRP 27 2.21 +/- 0.08 99.973% * 98.1834% (0.76 5.23 96.06) = 100.000% kept HD1 TRP 87 - HB2 TRP 27 9.39 +/- 0.55 0.018% * 0.4535% (0.92 0.02 2.18) = 0.000% HN GLU- 36 - HB2 TRP 27 13.77 +/- 0.28 0.002% * 0.2781% (0.57 0.02 0.02) = 0.000% HN THR 39 - HB2 TRP 27 15.87 +/- 0.48 0.001% * 0.4647% (0.95 0.02 0.02) = 0.000% HE3 TRP 87 - HB2 TRP 27 11.81 +/- 0.65 0.005% * 0.0665% (0.14 0.02 2.18) = 0.000% HN ALA 91 - HB2 TRP 27 15.88 +/- 0.69 0.001% * 0.2020% (0.41 0.02 0.02) = 0.000% HN LYS+ 102 - HB2 TRP 27 16.67 +/- 1.30 0.001% * 0.1844% (0.38 0.02 0.02) = 0.000% HN ALA 61 - HB2 TRP 27 17.73 +/- 0.71 0.000% * 0.1676% (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 2.60 +/- 0.10 97.238% * 99.5641% (0.92 5.59 46.82) = 99.998% kept HN GLU- 25 - HB2 TRP 27 4.75 +/- 0.07 2.712% * 0.0595% (0.15 0.02 0.12) = 0.002% HN ASP- 44 - HB2 TRP 27 9.31 +/- 0.43 0.050% * 0.0676% (0.18 0.02 0.02) = 0.000% HN ASN 69 - HB2 TRP 27 19.88 +/- 0.69 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 = 0.78, support = 3.92, residual support = 89.2: O HE3 TRP 27 - HB3 TRP 27 2.89 +/- 0.32 90.540% * 55.2081% (0.76 4.03 96.06) = 92.689% kept HN THR 23 - HB3 TRP 27 4.47 +/- 0.35 9.023% * 43.6891% (0.98 2.49 2.14) = 7.310% kept HD2 HIS 22 - HB3 TRP 27 7.43 +/- 0.56 0.419% * 0.0798% (0.22 0.02 0.02) = 0.001% QE PHE 95 - HB3 TRP 27 12.86 +/- 0.54 0.014% * 0.3552% (0.99 0.02 0.02) = 0.000% HN LEU 67 - HB3 TRP 27 18.51 +/- 0.65 0.001% * 0.2462% (0.69 0.02 0.02) = 0.000% QD PHE 55 - HB3 TRP 27 20.51 +/- 0.82 0.001% * 0.2994% (0.84 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 TRP 27 18.17 +/- 0.81 0.002% * 0.1223% (0.34 0.02 0.02) = 0.000% Distance limit 3.87 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 = 0.98, support = 4.08, residual support = 96.0: O HD1 TRP 27 - HB3 TRP 27 3.64 +/- 0.17 90.378% * 98.6853% (0.98 4.09 96.06) = 99.951% kept HE21 GLN 30 - HB3 TRP 27 6.90 +/- 1.86 9.592% * 0.4549% (0.92 0.02 0.02) = 0.049% QD PHE 59 - HB3 TRP 27 14.39 +/- 0.65 0.025% * 0.4831% (0.98 0.02 0.02) = 0.000% HH2 TRP 49 - HB3 TRP 27 19.32 +/- 1.72 0.005% * 0.3766% (0.76 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.02 A, kept. Peak 2430 (7.74, 2.99, 30.32 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 5.5, residual support = 96.1: O HN TRP 27 - HB3 TRP 27 2.74 +/- 0.10 99.882% * 98.2718% (0.76 5.50 96.06) = 100.000% kept HD1 TRP 87 - HB3 TRP 27 9.15 +/- 0.65 0.083% * 0.4314% (0.92 0.02 2.18) = 0.000% HN GLU- 36 - HB3 TRP 27 14.03 +/- 0.31 0.006% * 0.2646% (0.57 0.02 0.02) = 0.000% HN THR 39 - HB3 TRP 27 15.63 +/- 0.60 0.003% * 0.4421% (0.95 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 TRP 27 11.84 +/- 0.70 0.017% * 0.0632% (0.14 0.02 2.18) = 0.000% HN ALA 91 - HB3 TRP 27 15.14 +/- 0.77 0.004% * 0.1921% (0.41 0.02 0.02) = 0.000% HN ALA 61 - HB3 TRP 27 16.05 +/- 0.75 0.003% * 0.1594% (0.34 0.02 0.02) = 0.000% HN LYS+ 102 - HB3 TRP 27 16.57 +/- 1.29 0.002% * 0.1754% (0.38 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 = 6.06, residual support = 46.8: HN ASN 28 - HB3 TRP 27 3.97 +/- 0.06 99.991% * 99.4971% (0.65 6.06 46.82) = 100.000% kept HN ASN 69 - HB3 TRP 27 18.81 +/- 0.78 0.009% * 0.5029% (0.99 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.33 A, kept. Peak 2432 (7.88, 4.13, 56.27 ppm): 5 chemical-shift based assignments, quality = 0.223, support = 3.62, residual support = 18.2: HN LEU 31 - HA ASN 28 3.15 +/- 0.22 99.925% * 95.1808% (0.22 3.62 18.23) = 99.999% kept HN LYS+ 38 - HA ASN 28 12.51 +/- 0.37 0.027% * 2.3157% (0.98 0.02 0.02) = 0.001% HN SER 37 - HA ASN 28 11.55 +/- 0.37 0.045% * 0.4137% (0.18 0.02 0.02) = 0.000% HN ASP- 62 - HA ASN 28 20.94 +/- 0.62 0.001% * 0.6569% (0.28 0.02 0.02) = 0.000% HN ARG+ 54 - HA ASN 28 24.68 +/- 0.79 0.000% * 1.4329% (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 = 4.79, residual support = 7.59: HN GLN 30 - HA ASN 28 4.01 +/- 0.12 98.429% * 93.8652% (0.18 4.79 7.59) = 99.990% kept HN ASN 35 - HA ASN 28 8.17 +/- 0.32 1.472% * 0.4986% (0.22 0.02 0.02) = 0.008% HN LYS+ 99 - HA ASN 28 13.66 +/- 0.61 0.067% * 2.0674% (0.92 0.02 0.02) = 0.002% HE1 HIS 122 - HA ASN 28 17.37 +/- 1.40 0.017% * 1.9426% (0.87 0.02 0.02) = 0.000% HN GLU- 14 - HA ASN 28 18.55 +/- 2.51 0.015% * 1.6262% (0.73 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.18 A, kept. Peak 2434 (8.82, 2.93, 38.30 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 6.88, residual support = 101.3: O HN ASN 28 - HB2 ASN 28 2.78 +/- 0.16 99.967% * 99.3304% (0.65 6.88 101.29) = 100.000% kept HN ASN 28 - HB2 ASN 35 11.03 +/- 0.71 0.029% * 0.0898% (0.20 0.02 0.02) = 0.000% HN ASN 69 - HB2 ASN 35 15.98 +/- 0.60 0.003% * 0.1376% (0.31 0.02 0.02) = 0.000% HN ASN 69 - HB2 ASN 28 20.77 +/- 0.58 0.001% * 0.4423% (0.99 0.02 0.02) = 0.000% Distance limit 3.30 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 = 101.3: O HD22 ASN 28 - HB3 ASN 28 3.29 +/- 0.41 99.992% * 99.8672% (0.98 3.83 101.29) = 100.000% kept QE PHE 72 - HB3 ASN 28 16.50 +/- 0.54 0.008% * 0.1328% (0.25 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.06 A, kept. Peak 2436 (7.62, 2.73, 38.30 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.23, residual support = 101.3: O HD21 ASN 28 - HB3 ASN 28 3.81 +/- 0.19 98.804% * 98.5293% (0.87 3.23 101.29) = 99.992% kept HZ2 TRP 87 - HB3 ASN 28 8.24 +/- 0.66 1.156% * 0.6892% (0.98 0.02 0.02) = 0.008% QE PHE 60 - HB3 ASN 28 14.54 +/- 1.00 0.037% * 0.4830% (0.69 0.02 0.02) = 0.000% HN LEU 63 - HB3 ASN 28 22.15 +/- 0.63 0.003% * 0.1753% (0.25 0.02 0.02) = 0.000% HN ILE 56 - HB3 ASN 28 25.51 +/- 0.88 0.001% * 0.1231% (0.18 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 1 structures by 0.44 A, kept. Peak 2437 (8.31, 2.73, 38.30 ppm): 6 chemical-shift based assignments, quality = 0.51, support = 5.36, residual support = 28.5: HN GLU- 29 - HB3 ASN 28 3.93 +/- 0.17 88.139% * 46.4244% (0.45 5.69 31.70) = 86.915% kept HN GLN 30 - HB3 ASN 28 5.50 +/- 0.13 11.727% * 52.5271% (0.92 3.13 7.59) = 13.085% kept HN ASP- 86 - HB3 ASN 28 12.51 +/- 0.57 0.089% * 0.3157% (0.87 0.02 0.02) = 0.001% HN LYS+ 99 - HB3 ASN 28 15.12 +/- 0.79 0.030% * 0.2060% (0.57 0.02 0.02) = 0.000% HN GLU- 14 - HB3 ASN 28 19.99 +/- 2.62 0.007% * 0.2914% (0.80 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 ASN 28 19.43 +/- 1.54 0.007% * 0.2354% (0.65 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.15 A, kept. Peak 2438 (8.81, 2.73, 38.30 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 6.61, residual support = 101.3: O HN ASN 28 - HB3 ASN 28 3.51 +/- 0.03 98.533% * 99.6308% (0.92 6.61 101.29) = 99.999% kept HN GLU- 25 - HB3 ASN 28 7.15 +/- 0.25 1.429% * 0.0504% (0.15 0.02 4.50) = 0.001% HN ASP- 44 - HB3 ASN 28 13.25 +/- 0.65 0.036% * 0.0572% (0.18 0.02 0.02) = 0.000% HN ASN 69 - HB3 ASN 28 20.52 +/- 0.66 0.003% * 0.2616% (0.80 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.12 A, kept. Peak 2439 (8.33, 2.93, 38.30 ppm): 10 chemical-shift based assignments, quality = 0.369, support = 0.0197, residual support = 7.41: HN GLN 30 - HB2 ASN 28 4.86 +/- 0.17 95.933% * 7.8959% (0.38 0.02 7.59) = 97.536% kept HN LYS+ 99 - HB2 ASN 35 10.36 +/- 1.02 1.287% * 6.5298% (0.31 0.02 0.02) = 1.082% kept HN GLN 30 - HB2 ASN 35 9.32 +/- 0.82 2.222% * 2.4562% (0.12 0.02 0.02) = 0.703% HN ASP- 86 - HB2 ASN 28 13.02 +/- 0.40 0.266% * 6.4934% (0.31 0.02 0.02) = 0.223% HN LYS+ 99 - HB2 ASN 28 16.41 +/- 0.72 0.069% * 20.9915% (1.00 0.02 0.02) = 0.185% HN GLU- 14 - HB2 ASN 28 19.17 +/- 2.63 0.037% * 19.9013% (0.95 0.02 0.02) = 0.096% HE1 HIS 122 - HB2 ASN 35 15.84 +/- 1.60 0.095% * 6.5298% (0.31 0.02 0.02) = 0.080% HE1 HIS 122 - HB2 ASN 28 20.27 +/- 1.34 0.020% * 20.9915% (1.00 0.02 0.02) = 0.054% HN GLU- 14 - HB2 ASN 35 19.02 +/- 2.59 0.043% * 6.1907% (0.29 0.02 0.02) = 0.034% HN ASP- 86 - HB2 ASN 35 19.02 +/- 0.92 0.028% * 2.0199% (0.10 0.02 0.02) = 0.007% Distance limit 3.12 A violated in 20 structures by 1.73 A, eliminated. Peak unassigned. Peak 2440 (7.62, 2.93, 38.30 ppm): 6 chemical-shift based assignments, quality = 0.606, support = 3.4, residual support = 101.3: O HD21 ASN 28 - HB2 ASN 28 3.87 +/- 0.41 99.017% * 97.6806% (0.61 3.40 101.29) = 99.994% kept HZ2 TRP 87 - HB2 ASN 28 9.21 +/- 0.57 0.670% * 0.7584% (0.80 0.02 0.02) = 0.005% QE PHE 60 - HB2 ASN 28 14.48 +/- 0.84 0.045% * 0.8743% (0.92 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 ASN 35 11.73 +/- 0.86 0.141% * 0.1787% (0.19 0.02 0.02) = 0.000% HZ2 TRP 87 - HB2 ASN 35 12.81 +/- 0.94 0.097% * 0.2359% (0.25 0.02 0.02) = 0.000% QE PHE 60 - HB2 ASN 35 15.58 +/- 1.47 0.032% * 0.2720% (0.29 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.41 A, kept. Peak 2441 (8.33, 4.00, 59.66 ppm): 15 chemical-shift based assignments, quality = 0.486, support = 6.03, residual support = 25.3: O HN GLN 30 - HA GLU- 29 3.56 +/- 0.03 96.318% * 96.5316% (0.49 6.03 25.30) = 99.997% kept HN GLN 30 - HA GLN 32 6.66 +/- 0.20 2.297% * 0.0717% (0.11 0.02 1.69) = 0.002% HN GLN 30 - HA LYS+ 33 7.52 +/- 0.32 1.138% * 0.0878% (0.13 0.02 0.02) = 0.001% HN GLU- 14 - HA GLU- 29 16.15 +/- 2.70 0.019% * 0.6518% (0.99 0.02 0.02) = 0.000% HN GLU- 14 - HA LYS+ 33 13.77 +/- 2.64 0.067% * 0.1788% (0.27 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLN 32 12.28 +/- 1.02 0.070% * 0.1421% (0.22 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLU- 29 16.59 +/- 0.69 0.010% * 0.6346% (0.96 0.02 0.02) = 0.000% HN LYS+ 99 - HA LYS+ 33 13.74 +/- 0.51 0.030% * 0.1741% (0.26 0.02 0.02) = 0.000% HN ASP- 86 - HA GLU- 29 16.45 +/- 0.40 0.010% * 0.2703% (0.41 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLU- 29 20.00 +/- 1.22 0.003% * 0.6518% (0.99 0.02 0.02) = 0.000% HE1 HIS 122 - HA LYS+ 33 16.83 +/- 1.15 0.009% * 0.1788% (0.27 0.02 0.02) = 0.000% HN GLU- 14 - HA GLN 32 17.65 +/- 2.57 0.010% * 0.1460% (0.22 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLN 32 17.04 +/- 1.42 0.009% * 0.1460% (0.22 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 32 17.67 +/- 0.64 0.007% * 0.0606% (0.09 0.02 0.02) = 0.000% HN ASP- 86 - HA LYS+ 33 21.17 +/- 0.54 0.002% * 0.0741% (0.11 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.50 A, kept. Peak 2442 (8.31, 2.25, 30.32 ppm): 6 chemical-shift based assignments, quality = 0.636, support = 5.85, residual support = 61.2: O HN GLU- 29 - HB2 GLU- 29 2.82 +/- 0.61 72.362% * 30.3663% (0.41 5.75 92.35) = 53.600% kept HN GLN 30 - HB2 GLU- 29 3.35 +/- 0.43 27.619% * 68.8718% (0.90 5.98 25.30) = 46.400% kept HN GLU- 14 - HB2 GLU- 29 14.68 +/- 2.68 0.014% * 0.2147% (0.84 0.02 0.02) = 0.000% HN ASP- 86 - HB2 GLU- 29 16.68 +/- 0.68 0.002% * 0.2147% (0.84 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 GLU- 29 18.02 +/- 0.60 0.002% * 0.1559% (0.61 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 GLU- 29 20.48 +/- 1.22 0.001% * 0.1766% (0.69 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.02 A, kept. Peak 2443 (8.31, 2.15, 30.32 ppm): 12 chemical-shift based assignments, quality = 0.622, support = 5.31, residual support = 63.3: O HN GLU- 29 - HB3 GLU- 29 2.94 +/- 0.62 70.647% * 34.5429% (0.41 5.68 92.35) = 56.670% kept HN GLN 30 - HB3 GLU- 29 3.43 +/- 0.37 29.069% * 64.1877% (0.90 4.83 25.30) = 43.329% kept HN GLN 30 - QB GLU- 36 8.83 +/- 0.38 0.148% * 0.0823% (0.28 0.02 0.02) = 0.000% HN GLU- 14 - HB3 GLU- 29 14.61 +/- 2.60 0.014% * 0.2473% (0.84 0.02 0.02) = 0.000% HN GLU- 29 - QB GLU- 36 9.84 +/- 0.50 0.080% * 0.0377% (0.13 0.02 0.02) = 0.000% HN GLU- 14 - QB GLU- 36 14.19 +/- 2.56 0.019% * 0.0766% (0.26 0.02 0.02) = 0.000% HN LYS+ 99 - QB GLU- 36 12.90 +/- 0.55 0.014% * 0.0556% (0.19 0.02 0.02) = 0.000% HN ASP- 86 - HB3 GLU- 29 16.85 +/- 1.04 0.002% * 0.2473% (0.84 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 GLU- 29 18.04 +/- 0.59 0.002% * 0.1796% (0.61 0.02 0.02) = 0.000% HE1 HIS 122 - QB GLU- 36 16.46 +/- 1.14 0.003% * 0.0630% (0.21 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 GLU- 29 20.51 +/- 1.15 0.001% * 0.2034% (0.69 0.02 0.02) = 0.000% HN ASP- 86 - QB GLU- 36 20.39 +/- 0.53 0.001% * 0.0766% (0.26 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.04 A, kept. Peak 2444 (2.44, 2.15, 30.32 ppm): 16 chemical-shift based assignments, quality = 0.893, support = 4.33, residual support = 91.4: O T HG2 GLU- 29 - HB3 GLU- 29 2.91 +/- 0.11 26.773% * 95.1378% (0.99 10.00 4.33 92.35) = 89.635% kept O T HG2 GLU- 36 - QB GLU- 36 2.45 +/- 0.07 73.181% * 4.0244% (0.04 10.00 4.29 82.93) = 10.364% kept T HG2 GLU- 29 - QB GLU- 36 9.18 +/- 0.67 0.030% * 0.2947% (0.31 10.00 0.02 0.02) = 0.000% T HG2 GLU- 36 - HB3 GLU- 29 10.87 +/- 1.10 0.011% * 0.1299% (0.14 10.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HB3 GLU- 29 15.50 +/- 1.07 0.001% * 0.0951% (0.99 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HB3 GLU- 29 17.42 +/- 1.09 0.001% * 0.0543% (0.57 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HB3 GLU- 29 17.17 +/- 0.73 0.001% * 0.0267% (0.28 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - QB GLU- 36 18.47 +/- 0.62 0.000% * 0.0295% (0.31 1.00 0.02 0.02) = 0.000% HG3 MET 96 - QB GLU- 36 16.03 +/- 0.52 0.001% * 0.0083% (0.09 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB3 GLU- 29 23.93 +/- 0.83 0.000% * 0.0659% (0.69 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HB3 GLU- 29 24.93 +/- 0.86 0.000% * 0.0543% (0.57 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - QB GLU- 36 20.85 +/- 0.63 0.000% * 0.0168% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 107 - HB3 GLU- 29 22.39 +/- 0.77 0.000% * 0.0190% (0.20 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - QB GLU- 36 22.85 +/- 0.74 0.000% * 0.0204% (0.21 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - QB GLU- 36 24.15 +/- 0.63 0.000% * 0.0168% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 107 - QB GLU- 36 21.36 +/- 0.63 0.000% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.88 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 4.28 +/- 0.71 99.826% * 23.5232% (0.95 0.02 0.02) = 99.917% kept HD2 LYS+ 74 - HA GLN 30 13.77 +/- 0.86 0.133% * 9.3329% (0.38 0.02 0.02) = 0.053% QB ALA 57 - HA GLN 30 17.39 +/- 0.51 0.032% * 17.0813% (0.69 0.02 0.02) = 0.024% HB3 LEU 123 - HA GLN 30 23.59 +/- 0.74 0.005% * 23.5232% (0.95 0.02 0.02) = 0.005% HD3 LYS+ 111 - HA GLN 30 29.42 +/- 0.97 0.001% * 18.0571% (0.73 0.02 0.02) = 0.001% HG3 ARG+ 54 - HA GLN 30 26.88 +/- 0.98 0.002% * 8.4823% (0.34 0.02 0.02) = 0.001% Distance limit 3.65 A violated in 11 structures by 0.70 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 4.44 +/- 0.94 99.853% * 8.2693% (0.15 0.02 0.02) = 99.614% kept QD2 LEU 123 - HA GLN 30 19.33 +/- 0.71 0.035% * 48.0646% (0.90 0.02 0.02) = 0.203% HB3 LEU 104 - HA GLN 30 18.81 +/- 0.46 0.039% * 22.0331% (0.41 0.02 0.02) = 0.104% QD1 LEU 123 - HA GLN 30 17.69 +/- 0.94 0.063% * 8.2693% (0.15 0.02 0.02) = 0.063% HG3 LYS+ 121 - HA GLN 30 23.39 +/- 1.12 0.011% * 13.3638% (0.25 0.02 0.02) = 0.017% Distance limit 3.86 A violated in 8 structures by 0.69 A, eliminated. Peak unassigned. Peak 2447 (8.31, 3.84, 58.37 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 6.47, residual support = 162.1: O HN GLN 30 - HA GLN 30 2.84 +/- 0.01 97.486% * 99.0095% (0.98 6.47 162.08) = 99.995% kept HN GLU- 29 - HA GLN 30 5.25 +/- 0.12 2.474% * 0.1767% (0.57 0.02 25.30) = 0.005% HN GLU- 14 - HA GLN 30 12.56 +/- 2.56 0.031% * 0.2144% (0.69 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLN 30 14.73 +/- 0.56 0.005% * 0.1399% (0.45 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 30 17.60 +/- 0.58 0.002% * 0.2953% (0.95 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLN 30 16.66 +/- 1.20 0.003% * 0.1642% (0.53 0.02 0.02) = 0.000% Distance limit 3.27 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 = 0.976, support = 6.64, residual support = 160.7: O HN GLN 30 - HB2 GLN 30 3.52 +/- 0.04 96.724% * 75.4891% (0.98 6.67 162.08) = 98.987% kept HN GLU- 29 - HB2 GLN 30 6.26 +/- 0.14 3.125% * 23.9092% (0.57 3.66 25.30) = 1.013% kept HN GLU- 14 - HB2 GLN 30 12.76 +/- 2.41 0.090% * 0.1585% (0.69 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 GLN 30 13.54 +/- 0.45 0.031% * 0.1035% (0.45 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 GLN 30 14.72 +/- 1.20 0.021% * 0.1214% (0.53 0.02 0.02) = 0.000% HN ASP- 86 - HB2 GLN 30 16.50 +/- 0.81 0.010% * 0.2183% (0.95 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.03 A, kept. Peak 2449 (8.32, 1.89, 28.09 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 6.94, residual support = 162.1: O HN GLN 30 - HB3 GLN 30 2.31 +/- 0.14 98.822% * 98.4461% (0.65 6.94 162.08) = 99.999% kept HN GLU- 29 - HB3 GLN 30 4.87 +/- 0.19 1.169% * 0.0867% (0.20 0.02 25.30) = 0.001% HN GLU- 14 - HB3 GLN 30 13.95 +/- 2.46 0.004% * 0.4344% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 GLN 30 13.96 +/- 0.52 0.002% * 0.3801% (0.87 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 GLN 30 15.55 +/- 1.10 0.001% * 0.4046% (0.92 0.02 0.02) = 0.000% HN ASP- 86 - HB3 GLN 30 15.05 +/- 0.74 0.001% * 0.2481% (0.57 0.02 0.02) = 0.000% Distance limit 3.47 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 = 7.42, residual support = 162.1: HN GLN 30 - HG2 GLN 30 2.93 +/- 0.49 96.233% * 98.5451% (0.65 7.42 162.08) = 99.996% kept HN GLU- 29 - HG2 GLN 30 5.07 +/- 0.63 3.643% * 0.0812% (0.20 0.02 25.30) = 0.003% HN GLU- 14 - HG2 GLN 30 12.48 +/- 2.66 0.109% * 0.4067% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HG2 GLN 30 16.17 +/- 0.47 0.005% * 0.3559% (0.87 0.02 0.02) = 0.000% HE1 HIS 122 - HG2 GLN 30 17.24 +/- 1.32 0.005% * 0.3788% (0.92 0.02 0.02) = 0.000% HN ASP- 86 - HG2 GLN 30 16.42 +/- 0.88 0.005% * 0.2323% (0.57 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.06 A, kept. Peak 2451 (7.19, 2.73, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 4.51, residual support = 162.1: O HE21 GLN 30 - HG2 GLN 30 3.62 +/- 0.30 98.951% * 98.6474% (0.87 4.51 162.08) = 99.995% kept HD1 TRP 27 - HG2 GLN 30 8.16 +/- 0.90 1.028% * 0.5031% (1.00 0.02 0.02) = 0.005% QD PHE 59 - HG2 GLN 30 15.35 +/- 0.75 0.020% * 0.5031% (1.00 0.02 0.02) = 0.000% HH2 TRP 49 - HG2 GLN 30 24.46 +/- 1.69 0.001% * 0.3464% (0.69 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 1 structures by 0.21 A, kept. Peak 2452 (7.19, 2.03, 33.78 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 3.63, residual support = 162.1: O HE21 GLN 30 - HG3 GLN 30 4.01 +/- 0.29 94.765% * 97.7203% (0.87 3.63 162.08) = 99.989% kept HD1 TRP 27 - HG3 GLN 30 8.99 +/- 1.10 1.144% * 0.6193% (1.00 0.02 0.02) = 0.008% QD PHE 59 - HB2 LYS+ 111 8.15 +/- 0.29 1.457% * 0.1245% (0.20 0.02 0.02) = 0.002% QD PHE 59 - HB2 PRO 93 7.80 +/- 0.25 1.933% * 0.0483% (0.08 0.02 0.02) = 0.001% QD PHE 59 - HG3 GLN 30 15.42 +/- 1.03 0.035% * 0.6193% (1.00 0.02 0.02) = 0.000% HH2 TRP 49 - HB2 PRO 93 9.71 +/- 0.83 0.592% * 0.0332% (0.05 0.02 0.02) = 0.000% HH2 TRP 49 - HB2 LYS+ 111 16.30 +/- 1.33 0.026% * 0.0857% (0.14 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 PRO 93 16.70 +/- 0.77 0.021% * 0.0483% (0.08 0.02 0.02) = 0.000% HE21 GLN 30 - HB2 PRO 93 17.05 +/- 1.65 0.020% * 0.0420% (0.07 0.02 0.02) = 0.000% HH2 TRP 49 - HG3 GLN 30 25.16 +/- 1.86 0.002% * 0.4264% (0.69 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 LYS+ 111 23.92 +/- 0.76 0.002% * 0.1245% (0.20 0.02 0.02) = 0.000% HE21 GLN 30 - HB2 LYS+ 111 24.29 +/- 1.55 0.002% * 0.1082% (0.17 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.42 A, kept. Peak 2453 (8.32, 2.03, 33.78 ppm): 18 chemical-shift based assignments, quality = 0.647, support = 6.13, residual support = 162.1: HN GLN 30 - HG3 GLN 30 3.45 +/- 0.40 95.171% * 97.6782% (0.65 6.13 162.08) = 99.994% kept HN GLU- 29 - HG3 GLN 30 5.74 +/- 0.49 4.573% * 0.0974% (0.20 0.02 25.30) = 0.005% HN GLU- 14 - HG3 GLN 30 11.77 +/- 2.48 0.175% * 0.4881% (0.99 0.02 0.02) = 0.001% HN LYS+ 99 - HG3 GLN 30 16.05 +/- 0.55 0.012% * 0.4271% (0.87 0.02 0.02) = 0.000% HE1 HIS 122 - HG3 GLN 30 17.03 +/- 1.22 0.009% * 0.4546% (0.92 0.02 0.02) = 0.000% HN ASP- 86 - HG3 GLN 30 17.28 +/- 1.13 0.008% * 0.2788% (0.57 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 LYS+ 111 15.62 +/- 1.20 0.013% * 0.0914% (0.19 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 PRO 93 16.74 +/- 1.18 0.009% * 0.0354% (0.07 0.02 0.02) = 0.000% HN ASP- 86 - HB2 PRO 93 15.61 +/- 0.28 0.014% * 0.0217% (0.04 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 LYS+ 111 19.94 +/- 0.67 0.003% * 0.0859% (0.17 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 PRO 93 20.12 +/- 0.28 0.003% * 0.0333% (0.07 0.02 0.02) = 0.000% HN ASP- 86 - HB2 LYS+ 111 22.22 +/- 0.90 0.002% * 0.0560% (0.11 0.02 0.02) = 0.000% HN GLN 30 - HB2 PRO 93 19.46 +/- 0.74 0.004% * 0.0248% (0.05 0.02 0.02) = 0.000% HN GLN 30 - HB2 LYS+ 111 26.61 +/- 0.68 0.001% * 0.0640% (0.13 0.02 0.02) = 0.000% HN GLU- 14 - HB2 PRO 93 25.04 +/- 1.79 0.001% * 0.0380% (0.08 0.02 0.02) = 0.000% HN GLU- 29 - HB2 PRO 93 20.62 +/- 0.72 0.003% * 0.0076% (0.02 0.02 0.02) = 0.000% HN GLU- 14 - HB2 LYS+ 111 31.56 +/- 1.00 0.000% * 0.0981% (0.20 0.02 0.02) = 0.000% HN GLU- 29 - HB2 LYS+ 111 28.15 +/- 0.66 0.000% * 0.0196% (0.04 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.16 A, kept. Peak 2454 (0.81, 1.89, 28.09 ppm): 5 chemical-shift based assignments, quality = 0.17, support = 5.0, residual support = 43.6: HG LEU 31 - HB3 GLN 30 4.30 +/- 0.57 51.477% * 74.0176% (0.15 1.00 5.84 51.17) = 83.632% kept QD2 LEU 73 - HB3 GLN 30 4.28 +/- 0.77 48.506% * 15.3720% (0.25 1.00 0.75 4.87) = 16.366% kept T QD1 ILE 56 - HB3 GLN 30 17.24 +/- 0.37 0.009% * 8.0019% (0.49 10.00 0.02 0.02) = 0.002% QD2 LEU 123 - HB3 GLN 30 18.76 +/- 0.75 0.005% * 0.9971% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HB3 GLN 30 22.08 +/- 0.97 0.002% * 1.6114% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.14 A, kept. Peak 2455 (0.59, 1.89, 28.09 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 2.97, residual support = 4.87: QD1 LEU 73 - HB3 GLN 30 2.23 +/- 0.45 99.757% * 96.6869% (0.87 2.97 4.87) = 99.999% kept QD2 LEU 80 - HB3 GLN 30 7.63 +/- 0.57 0.137% * 0.7441% (0.99 0.02 0.02) = 0.001% QG1 VAL 83 - HB3 GLN 30 7.94 +/- 0.63 0.094% * 0.3087% (0.41 0.02 0.02) = 0.000% QD1 LEU 63 - HB3 GLN 30 12.39 +/- 0.66 0.006% * 0.6512% (0.87 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 GLN 30 14.26 +/- 0.64 0.003% * 0.6512% (0.87 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 GLN 30 13.52 +/- 0.82 0.004% * 0.2087% (0.28 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 GLN 30 16.98 +/- 0.58 0.001% * 0.7491% (1.00 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 2456 (0.82, 2.04, 28.09 ppm): 3 chemical-shift based assignments, quality = 0.803, support = 0.02, residual support = 0.02: QD2 LEU 123 - HB2 GLN 30 17.74 +/- 0.67 39.066% * 54.6388% (0.97 0.02 0.02) = 70.539% kept HG3 LYS+ 121 - HB2 GLN 30 21.41 +/- 1.05 12.879% * 36.6255% (0.65 0.02 0.02) = 15.588% kept QD1 ILE 56 - HB2 GLN 30 17.11 +/- 0.49 48.055% * 8.7356% (0.15 0.02 0.02) = 13.873% kept Distance limit 3.38 A violated in 20 structures by 11.75 A, eliminated. Peak unassigned. Peak 2457 (0.59, 2.04, 28.09 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 1.56, residual support = 4.87: QD1 LEU 73 - HB2 GLN 30 2.31 +/- 0.67 99.792% * 93.8601% (0.87 1.56 4.87) = 99.998% kept QD2 LEU 80 - HB2 GLN 30 8.93 +/- 0.62 0.109% * 1.3790% (0.99 0.02 0.02) = 0.002% QG1 VAL 83 - HB2 GLN 30 9.23 +/- 0.68 0.065% * 0.5720% (0.41 0.02 0.02) = 0.000% QD1 LEU 63 - HB2 GLN 30 11.81 +/- 0.67 0.015% * 1.2069% (0.87 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 GLN 30 13.63 +/- 0.59 0.007% * 1.2069% (0.87 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 GLN 30 12.75 +/- 0.85 0.010% * 0.3868% (0.28 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 GLN 30 16.57 +/- 0.68 0.002% * 1.3883% (1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.02 A, kept. Peak 2458 (3.85, 2.03, 33.78 ppm): 27 chemical-shift based assignments, quality = 0.647, support = 4.62, residual support = 162.1: O T HA GLN 30 - HG3 GLN 30 2.65 +/- 0.45 89.093% * 98.6729% (0.65 10.00 4.62 162.08) = 99.999% kept T HD3 PRO 52 - HB2 PRO 93 7.34 +/- 0.90 0.353% * 0.0863% (0.06 10.00 0.02 0.54) = 0.000% HB2 CYS 53 - HB2 PRO 93 4.25 +/- 0.62 10.151% * 0.0030% (0.02 1.00 0.02 0.02) = 0.000% HB THR 39 - HG3 GLN 30 10.00 +/- 0.83 0.044% * 0.1166% (0.76 1.00 0.02 0.02) = 0.000% QB SER 13 - HG3 GLN 30 12.19 +/- 2.71 0.038% * 0.1221% (0.80 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HG3 GLN 30 10.50 +/- 0.87 0.029% * 0.0925% (0.61 1.00 0.02 0.02) = 0.000% HB THR 118 - HB2 LYS+ 111 7.68 +/- 0.45 0.210% * 0.0076% (0.05 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HG3 GLN 30 14.97 +/- 1.27 0.006% * 0.1512% (0.99 1.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 PRO 93 10.14 +/- 0.34 0.040% * 0.0072% (0.05 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB2 LYS+ 111 12.89 +/- 1.10 0.010% * 0.0223% (0.15 1.00 0.02 0.02) = 0.000% HA ILE 89 - HG3 GLN 30 20.01 +/- 1.33 0.001% * 0.0925% (0.61 1.00 0.02 0.02) = 0.000% T HA GLN 30 - HB2 PRO 93 20.48 +/- 0.92 0.001% * 0.0769% (0.05 10.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 LYS+ 111 15.86 +/- 0.66 0.003% * 0.0186% (0.12 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 LYS+ 111 13.73 +/- 0.91 0.006% * 0.0076% (0.05 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HG3 GLN 30 20.78 +/- 1.73 0.001% * 0.0380% (0.25 1.00 0.02 0.02) = 0.000% HB THR 118 - HB2 PRO 93 12.61 +/- 0.46 0.012% * 0.0030% (0.02 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HG3 GLN 30 25.75 +/- 1.72 0.000% * 0.1108% (0.73 1.00 0.02 0.02) = 0.000% HB THR 118 - HG3 GLN 30 21.43 +/- 1.21 0.001% * 0.0380% (0.25 1.00 0.02 0.02) = 0.000% T HA GLN 30 - HB2 LYS+ 111 27.10 +/- 0.89 0.000% * 0.1983% (0.13 10.00 0.02 0.02) = 0.000% HB3 SER 82 - HB2 PRO 93 17.50 +/- 0.59 0.002% * 0.0118% (0.08 1.00 0.02 0.02) = 0.000% HB THR 39 - HB2 LYS+ 111 24.86 +/- 0.70 0.000% * 0.0234% (0.15 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB2 LYS+ 111 26.16 +/- 0.90 0.000% * 0.0304% (0.20 1.00 0.02 0.02) = 0.000% HB THR 39 - HB2 PRO 93 21.77 +/- 0.61 0.000% * 0.0091% (0.06 1.00 0.02 0.02) = 0.000% QB SER 13 - HB2 PRO 93 23.75 +/- 1.82 0.000% * 0.0095% (0.06 1.00 0.02 0.02) = 0.000% QB SER 13 - HB2 LYS+ 111 29.40 +/- 1.46 0.000% * 0.0245% (0.16 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB2 LYS+ 111 28.24 +/- 0.68 0.000% * 0.0186% (0.12 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB2 PRO 93 24.76 +/- 0.56 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 = 1.48, residual support = 12.7: HZ2 TRP 27 - QD1 LEU 31 2.62 +/- 0.28 99.987% * 99.7598% (0.87 1.48 12.66) = 100.000% kept HZ PHE 72 - QD1 LEU 31 12.18 +/- 0.95 0.013% * 0.2402% (0.15 0.02 0.02) = 0.000% Distance limit 3.80 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 = 0.817, support = 0.658, residual support = 7.4: HZ2 TRP 87 - QD1 LEU 31 4.36 +/- 0.47 59.484% * 54.3627% (0.76 0.75 1.96) = 66.545% kept HD21 ASN 28 - QD1 LEU 31 4.80 +/- 0.55 39.130% * 41.5303% (0.92 0.47 18.23) = 33.442% kept QE PHE 60 - QD1 LEU 31 9.18 +/- 1.15 0.918% * 0.3754% (0.20 0.02 0.02) = 0.007% HN ALA 84 - QD1 LEU 31 9.95 +/- 0.57 0.394% * 0.5274% (0.28 0.02 0.02) = 0.004% HN LEU 63 - QD1 LEU 31 14.55 +/- 0.97 0.044% * 1.4497% (0.76 0.02 0.02) = 0.001% HN ILE 56 - QD1 LEU 31 17.73 +/- 0.96 0.013% * 1.2271% (0.65 0.02 0.02) = 0.000% HN LYS+ 111 - QD1 LEU 31 16.76 +/- 0.98 0.018% * 0.5274% (0.28 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.22 A, kept. Peak 2461 (7.82, 0.00, 23.44 ppm): 3 chemical-shift based assignments, quality = 0.733, support = 0.02, residual support = 0.02: HN ALA 88 - QD1 LEU 31 11.23 +/- 0.46 37.240% * 52.6698% (0.97 0.02 0.02) = 62.399% kept HN ASP- 105 - QD1 LEU 31 10.31 +/- 0.70 61.412% * 18.6164% (0.34 0.02 0.02) = 36.370% kept HN PHE 55 - QD1 LEU 31 19.48 +/- 0.94 1.348% * 28.7138% (0.53 0.02 0.02) = 1.231% kept Distance limit 4.10 A violated in 20 structures by 5.37 A, eliminated. Peak unassigned. Peak 2462 (7.86, 0.79, 27.16 ppm): 5 chemical-shift based assignments, quality = 0.669, support = 7.66, residual support = 232.5: HN LEU 31 - HG LEU 31 2.75 +/- 0.48 99.923% * 99.1376% (0.67 7.66 232.50) = 100.000% kept HN LYS+ 38 - HG LEU 31 11.15 +/- 1.01 0.074% * 0.2004% (0.52 0.02 0.02) = 0.000% HN ASP- 62 - HG LEU 31 18.37 +/- 0.99 0.002% * 0.2778% (0.72 0.02 0.02) = 0.000% HN ARG+ 54 - HG LEU 31 22.96 +/- 0.82 0.000% * 0.3070% (0.79 0.02 0.02) = 0.000% HN PHE 55 - HG LEU 31 23.37 +/- 0.80 0.000% * 0.0772% (0.20 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.08 A, kept. Peak 2463 (7.88, 1.12, 40.94 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 7.13, residual support = 232.5: O HN LEU 31 - HB3 LEU 31 3.52 +/- 0.03 99.672% * 98.2432% (0.34 7.13 232.50) = 99.997% kept HN LYS+ 38 - HB3 LEU 31 9.23 +/- 0.49 0.324% * 0.8066% (1.00 0.02 0.02) = 0.003% HN ASP- 62 - HB3 LEU 31 19.82 +/- 0.89 0.003% * 0.3324% (0.41 0.02 0.02) = 0.000% HN ARG+ 54 - HB3 LEU 31 25.08 +/- 0.91 0.001% * 0.6178% (0.76 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.14 A, kept. Peak 2464 (8.07, 1.12, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.767, support = 5.73, residual support = 42.6: HN GLN 32 - HB3 LEU 31 3.74 +/- 0.17 85.266% * 79.8484% (0.76 5.91 44.18) = 95.942% kept HN ALA 34 - HB3 LEU 31 5.11 +/- 0.31 14.698% * 19.5905% (0.84 1.33 5.13) = 4.058% kept HN LEU 80 - HB3 LEU 31 15.33 +/- 0.58 0.019% * 0.2565% (0.73 0.02 0.02) = 0.000% HN SER 85 - HB3 LEU 31 15.89 +/- 0.54 0.015% * 0.1326% (0.38 0.02 0.02) = 0.000% HN CYS 53 - HB3 LEU 31 23.90 +/- 1.28 0.001% * 0.1720% (0.49 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.12 A, kept. Peak 2465 (4.14, 1.33, 40.94 ppm): 9 chemical-shift based assignments, quality = 0.726, support = 2.54, residual support = 18.2: T HA ASN 28 - HB2 LEU 31 2.52 +/- 0.46 99.581% * 98.0556% (0.73 10.00 2.54 18.23) = 99.998% kept T HA ALA 34 - HB2 LEU 31 8.00 +/- 0.28 0.164% * 1.2110% (0.90 10.00 0.02 5.13) = 0.002% HA1 GLY 101 - HB2 LEU 31 9.15 +/- 2.00 0.121% * 0.1338% (0.99 1.00 0.02 0.02) = 0.000% HA THR 26 - HB2 LEU 31 7.92 +/- 0.32 0.132% * 0.1032% (0.76 1.00 0.02 0.02) = 0.000% T HA ALA 124 - HB2 LEU 31 23.36 +/- 1.55 0.000% * 0.2084% (0.15 10.00 0.02 0.02) = 0.000% HA LEU 115 - HB2 LEU 31 20.69 +/- 0.90 0.001% * 0.1032% (0.76 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 LEU 31 24.20 +/- 1.00 0.000% * 0.1338% (0.99 1.00 0.02 0.02) = 0.000% HA CYS 53 - HB2 LEU 31 22.13 +/- 1.05 0.000% * 0.0208% (0.15 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HB2 LEU 31 24.91 +/- 0.92 0.000% * 0.0301% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.75 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 = 7.13, residual support = 232.5: O HN LEU 31 - HB2 LEU 31 2.41 +/- 0.14 99.981% * 98.2432% (0.34 7.13 232.50) = 100.000% kept HN LYS+ 38 - HB2 LEU 31 10.20 +/- 0.36 0.019% * 0.8066% (1.00 0.02 0.02) = 0.000% HN ASP- 62 - HB2 LEU 31 20.27 +/- 0.78 0.000% * 0.3324% (0.41 0.02 0.02) = 0.000% HN ARG+ 54 - HB2 LEU 31 25.11 +/- 0.80 0.000% * 0.6178% (0.76 0.02 0.02) = 0.000% Distance limit 3.13 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 = 5.91, residual support = 44.2: HN GLN 32 - HB2 LEU 31 2.83 +/- 0.16 98.188% * 98.9391% (0.76 5.91 44.18) = 99.993% kept HN ALA 34 - HB2 LEU 31 5.59 +/- 0.20 1.802% * 0.3656% (0.84 0.02 5.13) = 0.007% HN LEU 80 - HB2 LEU 31 14.36 +/- 0.55 0.006% * 0.3179% (0.73 0.02 0.02) = 0.000% HN SER 85 - HB2 LEU 31 15.32 +/- 0.48 0.004% * 0.1643% (0.38 0.02 0.02) = 0.000% HN CYS 53 - HB2 LEU 31 23.93 +/- 1.11 0.000% * 0.2131% (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 = 7.13, residual support = 232.5: O HN LEU 31 - HA LEU 31 2.76 +/- 0.04 99.866% * 98.2432% (0.34 7.13 232.50) = 99.999% kept HN LYS+ 38 - HA LEU 31 8.41 +/- 0.43 0.133% * 0.8066% (1.00 0.02 0.02) = 0.001% HN ASP- 62 - HA LEU 31 18.11 +/- 0.59 0.001% * 0.3324% (0.41 0.02 0.02) = 0.000% HN ARG+ 54 - HA LEU 31 24.26 +/- 0.71 0.000% * 0.6178% (0.76 0.02 0.02) = 0.000% Distance limit 3.32 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 = 0.792, support = 4.32, residual support = 29.2: O HN GLN 32 - HA LEU 31 3.59 +/- 0.03 34.278% * 74.9953% (0.76 5.91 44.18) = 61.512% kept HN ALA 34 - HA LEU 31 3.21 +/- 0.25 65.712% * 24.4777% (0.84 1.77 5.13) = 38.488% kept HN LEU 80 - HA LEU 31 15.36 +/- 0.48 0.006% * 0.2410% (0.73 0.02 0.02) = 0.000% HN SER 85 - HA LEU 31 17.06 +/- 0.53 0.003% * 0.1245% (0.38 0.02 0.02) = 0.000% HN CYS 53 - HA LEU 31 23.31 +/- 1.07 0.000% * 0.1615% (0.49 0.02 0.02) = 0.000% Distance limit 3.33 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 = 3.29: QD1 LEU 73 - HA LEU 31 3.96 +/- 0.24 98.459% * 87.6997% (0.49 1.22 3.29) = 99.958% kept QG1 VAL 83 - HA LEU 31 9.06 +/- 0.50 0.738% * 2.3567% (0.80 0.02 0.02) = 0.020% QD2 LEU 80 - HA LEU 31 9.91 +/- 0.55 0.424% * 2.5530% (0.87 0.02 0.02) = 0.013% QD1 LEU 104 - HA LEU 31 11.46 +/- 0.72 0.181% * 2.9171% (0.99 0.02 0.02) = 0.006% QD1 LEU 63 - HA LEU 31 12.13 +/- 0.71 0.130% * 1.4326% (0.49 0.02 0.02) = 0.002% QD2 LEU 115 - HA LEU 31 16.94 +/- 0.66 0.017% * 2.4584% (0.84 0.02 0.02) = 0.000% QG2 ILE 89 - HA LEU 31 14.10 +/- 0.52 0.051% * 0.5825% (0.20 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 1 structures by 0.31 A, kept. Peak 2472 (7.73, 0.08, 62.25 ppm): 7 chemical-shift based assignments, quality = 0.526, support = 3.11, residual support = 11.5: HD1 TRP 87 - QG2 VAL 83 2.72 +/- 0.56 98.285% * 95.5480% (0.53 3.11 11.47) = 99.984% kept HN TRP 27 - QG2 VAL 83 6.70 +/- 0.33 0.803% * 1.1679% (1.00 0.02 4.50) = 0.010% HE3 TRP 87 - QG2 VAL 83 6.48 +/- 0.53 0.683% * 0.5236% (0.45 0.02 11.47) = 0.004% HN ALA 91 - QG2 VAL 83 8.19 +/- 0.86 0.212% * 0.9755% (0.84 0.02 0.02) = 0.002% HN ALA 61 - QG2 VAL 83 14.01 +/- 0.39 0.009% * 0.8926% (0.76 0.02 0.02) = 0.000% HN THR 39 - QG2 VAL 83 15.97 +/- 0.61 0.004% * 0.6612% (0.57 0.02 0.02) = 0.000% HN GLU- 36 - QG2 VAL 83 15.09 +/- 0.69 0.005% * 0.2311% (0.20 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.06 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 15.23 +/- 0.57 100.000% *100.0000% (0.90 0.02 0.02) = 100.000% kept Distance limit 3.05 A violated in 20 structures by 12.19 A, eliminated. Peak unassigned. Peak 2474 (7.17, 0.15, 20.83 ppm): 4 chemical-shift based assignments, quality = 0.437, support = 0.02, residual support = 0.02: QD PHE 59 - QG2 VAL 42 5.96 +/- 0.56 87.056% * 17.5479% (0.39 0.02 0.02) = 80.740% kept HE21 GLN 30 - QG2 VAL 42 8.83 +/- 1.44 10.779% * 30.1124% (0.67 0.02 0.02) = 17.154% kept HD1 TRP 27 - QG2 VAL 42 11.31 +/- 0.99 2.058% * 17.5479% (0.39 0.02 0.02) = 1.909% kept HH2 TRP 49 - QG2 VAL 42 18.43 +/- 1.19 0.107% * 34.7918% (0.77 0.02 0.02) = 0.197% Distance limit 3.23 A violated in 20 structures by 2.59 A, eliminated. Peak unassigned. Peak 2475 (0.98, 0.15, 20.83 ppm): 8 chemical-shift based assignments, quality = 0.755, support = 0.0198, residual support = 0.876: QD2 LEU 40 - QG2 VAL 42 3.63 +/- 1.10 70.127% * 10.0337% (0.79 1.00 0.02 0.99) = 72.670% kept QD1 LEU 67 - QG2 VAL 42 5.18 +/- 1.22 15.866% * 10.1008% (0.80 1.00 0.02 0.02) = 16.551% kept T HB VAL 75 - QG2 VAL 42 9.57 +/- 1.14 0.785% * 49.2751% (0.39 10.00 0.02 0.02) = 3.994% kept QD2 LEU 71 - QG2 VAL 42 5.98 +/- 0.44 7.082% * 4.9275% (0.39 1.00 0.02 4.30) = 3.604% kept HG3 LYS+ 74 - QG2 VAL 42 10.13 +/- 1.55 1.077% * 9.5762% (0.76 1.00 0.02 0.02) = 1.066% kept QG2 ILE 103 - QG2 VAL 42 7.35 +/- 0.76 1.016% * 10.0337% (0.79 1.00 0.02 0.02) = 1.053% kept QG2 ILE 119 - QG2 VAL 42 6.51 +/- 0.64 3.296% * 2.2538% (0.18 1.00 0.02 0.02) = 0.767% QD1 ILE 103 - QG2 VAL 42 7.87 +/- 0.75 0.751% * 3.7994% (0.30 1.00 0.02 0.02) = 0.295% Distance limit 2.96 A violated in 7 structures by 0.48 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 = 0.915, support = 3.78, residual support = 12.3: T HZ2 TRP 27 - QD2 LEU 31 3.71 +/- 0.73 31.848% * 95.9856% (0.99 10.00 4.01 12.66) = 91.785% kept T HZ2 TRP 27 - QG2 VAL 43 3.12 +/- 0.83 68.152% * 4.0144% (0.07 10.00 1.24 8.22) = 8.215% kept Distance limit 3.20 A violated in 0 structures by 0.04 A, kept. Peak 2477 (6.64, 0.07, 21.81 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 3.2, residual support = 51.2: HE22 GLN 30 - QD2 LEU 31 4.13 +/- 0.21 87.188% * 99.1229% (0.90 3.20 51.17) = 99.993% kept HE22 GLN 30 - QG2 VAL 43 6.11 +/- 1.12 12.536% * 0.0419% (0.06 0.02 0.02) = 0.006% HD22 ASN 69 - QD2 LEU 31 12.87 +/- 1.61 0.129% * 0.4464% (0.65 0.02 0.02) = 0.001% HN TRP 49 - QD2 LEU 31 17.77 +/- 0.46 0.014% * 0.3359% (0.49 0.02 0.02) = 0.000% HD22 ASN 69 - QG2 VAL 43 14.08 +/- 0.90 0.062% * 0.0302% (0.04 0.02 0.02) = 0.000% HN TRP 49 - QG2 VAL 43 13.67 +/- 0.41 0.070% * 0.0227% (0.03 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 3 structures by 0.45 A, kept. Peak 2478 (4.68, 0.06, 21.48 ppm): 6 chemical-shift based assignments, quality = 0.499, support = 3.0, residual support = 60.6: O T HA VAL 43 - QG2 VAL 43 2.18 +/- 0.19 97.950% * 99.3737% (0.50 10.00 3.00 60.61) = 99.994% kept T HA VAL 43 - QD2 LEU 31 5.05 +/- 0.92 1.980% * 0.2851% (0.14 10.00 0.02 0.02) = 0.006% HA HIS 22 - QG2 VAL 43 8.14 +/- 0.81 0.048% * 0.1356% (0.68 1.00 0.02 0.02) = 0.000% HA HIS 22 - QD2 LEU 31 9.74 +/- 0.57 0.015% * 0.0389% (0.20 1.00 0.02 0.02) = 0.000% HA ASN 69 - QG2 VAL 43 13.50 +/- 0.61 0.002% * 0.1295% (0.65 1.00 0.02 0.02) = 0.000% HA ASN 69 - QD2 LEU 31 11.79 +/- 1.19 0.005% * 0.0371% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.30 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 = 0.278, support = 1.87, residual support = 11.0: T HZ3 TRP 27 - QD2 LEU 31 3.60 +/- 1.44 39.417% * 71.4694% (0.14 10.00 1.77 12.66) = 61.975% kept HZ3 TRP 27 - QG2 VAL 43 2.64 +/- 0.70 60.583% * 28.5306% (0.50 1.00 2.03 8.22) = 38.025% kept Distance limit 2.90 A violated in 0 structures by 0.01 A, kept. Peak 2480 (8.05, 2.39, 33.78 ppm): 5 chemical-shift based assignments, quality = 0.912, support = 4.41, residual support = 42.4: HN GLN 32 - QG GLN 32 3.26 +/- 0.70 92.377% * 83.0296% (0.92 4.42 43.11) = 98.395% kept HN ALA 34 - QG GLN 32 5.55 +/- 0.38 7.610% * 16.4434% (0.22 3.63 0.51) = 1.605% kept HN SER 85 - QG GLN 32 17.93 +/- 1.35 0.004% * 0.3929% (0.97 0.02 0.02) = 0.000% HN LEU 80 - QG GLN 32 16.64 +/- 1.20 0.006% * 0.0628% (0.15 0.02 0.02) = 0.000% HN THR 94 - QG GLN 32 19.71 +/- 1.11 0.002% * 0.0713% (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 = 4.22, residual support = 43.1: O HN GLN 32 - QB GLN 32 2.19 +/- 0.14 99.310% * 99.2271% (0.92 4.22 43.11) = 99.999% kept HN ALA 34 - QB GLN 32 5.11 +/- 0.13 0.688% * 0.1134% (0.22 0.02 0.51) = 0.001% HN SER 85 - QB GLN 32 17.34 +/- 0.78 0.000% * 0.4917% (0.97 0.02 0.02) = 0.000% HN LEU 80 - QB GLN 32 15.79 +/- 0.57 0.001% * 0.0786% (0.15 0.02 0.02) = 0.000% HN THR 94 - QB GLN 32 19.03 +/- 0.67 0.000% * 0.0892% (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 = 0.213, support = 6.13, residual support = 69.6: O HN GLU- 29 - HA GLU- 29 2.73 +/- 0.05 82.335% * 26.9858% (0.14 6.18 92.35) = 66.022% kept O HN GLN 30 - HA GLU- 29 3.56 +/- 0.03 16.730% * 68.3346% (0.36 6.03 25.30) = 33.970% kept HN GLN 30 - HA GLN 32 6.66 +/- 0.20 0.402% * 0.3482% (0.55 0.02 1.69) = 0.004% HN GLN 30 - HA LYS+ 33 7.52 +/- 0.32 0.196% * 0.3583% (0.57 0.02 0.02) = 0.002% HN GLU- 29 - HA GLN 32 7.31 +/- 0.31 0.233% * 0.1342% (0.21 0.02 0.11) = 0.001% HN GLU- 29 - HA LYS+ 33 9.13 +/- 0.42 0.062% * 0.1381% (0.22 0.02 0.02) = 0.000% HN GLU- 14 - HA LYS+ 33 13.77 +/- 2.64 0.012% * 0.4130% (0.65 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLN 32 12.28 +/- 1.02 0.012% * 0.3157% (0.50 0.02 0.02) = 0.000% HN LYS+ 99 - HA LYS+ 33 13.74 +/- 0.51 0.005% * 0.3249% (0.51 0.02 0.02) = 0.000% HN GLU- 14 - HA GLU- 29 16.15 +/- 2.70 0.003% * 0.2612% (0.41 0.02 0.02) = 0.000% HN GLU- 14 - HA GLN 32 17.65 +/- 2.57 0.002% * 0.4014% (0.63 0.02 0.02) = 0.000% HE1 HIS 122 - HA LYS+ 33 16.83 +/- 1.15 0.002% * 0.3583% (0.57 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLN 32 17.04 +/- 1.42 0.002% * 0.3482% (0.55 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 32 17.67 +/- 0.64 0.001% * 0.3157% (0.50 0.02 0.02) = 0.000% HN ASP- 86 - HA GLU- 29 16.45 +/- 0.40 0.002% * 0.2055% (0.32 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLU- 29 16.59 +/- 0.69 0.002% * 0.2055% (0.32 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLU- 29 20.00 +/- 1.22 0.001% * 0.2266% (0.36 0.02 0.02) = 0.000% HN ASP- 86 - HA LYS+ 33 21.17 +/- 0.54 0.000% * 0.3249% (0.51 0.02 0.02) = 0.000% Distance limit 3.10 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 = 0.385, support = 4.08, residual support = 41.1: O HN GLN 32 - HA GLN 32 2.74 +/- 0.03 84.045% * 41.7113% (0.39 4.16 43.11) = 94.538% kept HN GLN 32 - HA GLU- 29 3.72 +/- 0.21 14.197% * 8.2726% (0.25 1.27 0.11) = 3.167% kept HN GLN 32 - HA LYS+ 33 5.24 +/- 0.09 1.753% * 48.5319% (0.40 4.71 13.68) = 2.294% kept HN SER 85 - HA GLU- 29 17.58 +/- 0.38 0.001% * 0.2127% (0.41 0.02 0.02) = 0.000% HN SER 85 - HA GLN 32 19.38 +/- 0.62 0.001% * 0.3268% (0.63 0.02 0.02) = 0.000% HN SER 85 - HA LYS+ 33 22.60 +/- 0.53 0.000% * 0.3363% (0.65 0.02 0.02) = 0.000% HN THR 94 - HA GLN 32 20.64 +/- 0.73 0.000% * 0.1723% (0.33 0.02 0.02) = 0.000% HN THR 94 - HA GLU- 29 20.26 +/- 0.47 0.001% * 0.1122% (0.22 0.02 0.02) = 0.000% HN THR 94 - HA LYS+ 33 22.02 +/- 0.55 0.000% * 0.1773% (0.34 0.02 0.02) = 0.000% HN GLU- 79 - HA GLU- 29 17.71 +/- 0.50 0.001% * 0.0356% (0.07 0.02 0.02) = 0.000% HN GLU- 79 - HA GLN 32 21.02 +/- 0.52 0.000% * 0.0546% (0.11 0.02 0.02) = 0.000% HN GLU- 79 - HA LYS+ 33 22.51 +/- 0.56 0.000% * 0.0562% (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 = 0.661, support = 5.8, residual support = 148.7: O HN LYS+ 33 - HA LYS+ 33 2.83 +/- 0.03 77.511% * 82.2815% (0.69 5.87 155.75) = 95.015% kept O HN LYS+ 33 - HA GLN 32 3.54 +/- 0.01 20.096% * 16.6396% (0.18 4.61 13.68) = 4.982% kept HN LYS+ 33 - HA GLU- 29 5.16 +/- 0.40 2.367% * 0.0783% (0.19 0.02 0.02) = 0.003% HN CYS 21 - HA LYS+ 33 14.58 +/- 0.45 0.004% * 0.3663% (0.90 0.02 0.02) = 0.000% HN CYS 21 - HA GLU- 29 11.79 +/- 0.28 0.015% * 0.1023% (0.25 0.02 0.02) = 0.000% HN CYS 21 - HA GLN 32 14.62 +/- 0.38 0.004% * 0.0942% (0.23 0.02 0.02) = 0.000% HN ILE 119 - HA LYS+ 33 23.17 +/- 0.55 0.000% * 0.1831% (0.45 0.02 0.02) = 0.000% HN ILE 89 - HA LYS+ 33 23.25 +/- 0.59 0.000% * 0.1018% (0.25 0.02 0.02) = 0.000% HN ILE 89 - HA GLU- 29 19.40 +/- 0.39 0.001% * 0.0284% (0.07 0.02 0.02) = 0.000% HN ILE 89 - HA GLN 32 20.21 +/- 0.74 0.001% * 0.0262% (0.06 0.02 0.02) = 0.000% HN ILE 119 - HA GLN 32 23.38 +/- 0.87 0.000% * 0.0471% (0.12 0.02 0.02) = 0.000% HN ILE 119 - HA GLU- 29 25.39 +/- 0.61 0.000% * 0.0511% (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 = 0.597, support = 0.02, residual support = 0.02: QD PHE 60 - QB LYS+ 33 12.06 +/- 0.45 15.705% * 37.1179% (0.92 0.02 0.02) = 51.011% kept HE3 TRP 27 - QB LYS+ 33 9.07 +/- 1.42 78.388% * 5.4417% (0.14 0.02 0.02) = 37.327% kept HN LYS+ 66 - QB LYS+ 33 15.09 +/- 0.65 4.655% * 18.0271% (0.45 0.02 0.02) = 7.344% kept HN LYS+ 81 - QB LYS+ 33 18.47 +/- 0.81 1.252% * 39.4132% (0.98 0.02 0.02) = 4.318% kept Distance limit 3.55 A violated in 20 structures by 5.10 A, eliminated. Peak unassigned. Peak 2488 (7.95, 1.86, 32.27 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 5.78, residual support = 155.7: O HN LYS+ 33 - QB LYS+ 33 2.26 +/- 0.30 99.991% * 99.7347% (0.97 5.78 155.75) = 100.000% kept HN CYS 21 - QB LYS+ 33 11.03 +/- 0.54 0.009% * 0.2026% (0.57 0.02 0.02) = 0.000% HN ILE 119 - QB LYS+ 33 19.46 +/- 0.65 0.000% * 0.0627% (0.18 0.02 0.02) = 0.000% Distance limit 2.87 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 = 0.916, support = 6.04, residual support = 43.2: HN ALA 34 - QB LYS+ 33 2.74 +/- 0.19 94.574% * 68.0046% (0.92 6.10 43.98) = 97.406% kept HN GLN 32 - QB LYS+ 33 4.61 +/- 0.37 5.423% * 31.5797% (0.65 4.04 13.68) = 2.594% kept HN LEU 80 - QB LYS+ 33 16.39 +/- 0.66 0.002% * 0.2019% (0.84 0.02 0.02) = 0.000% HN SER 85 - QB LYS+ 33 19.25 +/- 0.67 0.001% * 0.0672% (0.28 0.02 0.02) = 0.000% HN CYS 53 - QB LYS+ 33 23.63 +/- 1.03 0.000% * 0.1466% (0.61 0.02 0.02) = 0.000% Distance limit 3.12 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 = 0.341, support = 0.02, residual support = 0.02: HN GLY 16 - QB LYS+ 33 9.88 +/- 1.39 87.774% * 8.4971% (0.20 0.02 0.02) = 68.918% kept HN ILE 103 - QB LYS+ 33 15.25 +/- 0.61 8.176% * 24.3087% (0.57 0.02 0.02) = 18.365% kept HN SER 82 - QB LYS+ 33 17.91 +/- 0.82 3.004% * 34.3809% (0.80 0.02 0.02) = 9.543% kept HN GLN 90 - QB LYS+ 33 21.42 +/- 1.27 1.047% * 32.8133% (0.76 0.02 0.02) = 3.174% kept Distance limit 3.74 A violated in 20 structures by 5.91 A, eliminated. Peak unassigned. Peak 2491 (4.02, 1.55, 25.23 ppm): 24 chemical-shift based assignments, quality = 0.526, support = 5.55, residual support = 155.7: O HA LYS+ 33 - HG2 LYS+ 33 3.74 +/- 0.41 88.390% * 94.2643% (0.53 5.55 155.75) = 99.952% kept HB2 SER 37 - HG2 LYS+ 33 6.88 +/- 1.20 4.794% * 0.5392% (0.84 0.02 0.02) = 0.031% HA GLU- 29 - HG2 LYS+ 33 7.48 +/- 1.06 2.342% * 0.2423% (0.38 0.02 0.02) = 0.007% HA VAL 70 - HG2 LYS+ 33 9.29 +/- 1.53 0.779% * 0.5392% (0.84 0.02 0.02) = 0.005% HB2 SER 82 - QG LYS+ 81 6.84 +/- 0.64 3.252% * 0.0859% (0.13 0.02 19.86) = 0.003% HA VAL 18 - HG2 LYS+ 33 10.69 +/- 0.86 0.209% * 0.2202% (0.34 0.02 0.02) = 0.001% HA1 GLY 16 - HG2 LYS+ 33 12.27 +/- 1.64 0.116% * 0.3142% (0.49 0.02 0.02) = 0.000% HA GLN 116 - HG2 LYS+ 106 13.96 +/- 0.61 0.037% * 0.3270% (0.51 0.02 0.02) = 0.000% HA VAL 70 - HG2 LYS+ 106 15.54 +/- 1.28 0.021% * 0.3270% (0.51 0.02 0.02) = 0.000% HA GLU- 29 - QG LYS+ 81 16.84 +/- 0.46 0.012% * 0.1160% (0.18 0.02 0.02) = 0.000% HB2 SER 37 - HG2 LYS+ 106 21.06 +/- 1.26 0.003% * 0.3270% (0.51 0.02 0.02) = 0.000% HA GLN 116 - HG2 LYS+ 33 23.27 +/- 1.55 0.002% * 0.5392% (0.84 0.02 0.02) = 0.000% HB2 SER 82 - HG2 LYS+ 33 19.33 +/- 1.13 0.006% * 0.1795% (0.28 0.02 0.02) = 0.000% HA VAL 18 - HG2 LYS+ 106 18.32 +/- 1.34 0.007% * 0.1335% (0.21 0.02 0.02) = 0.000% HA VAL 18 - QG LYS+ 81 17.98 +/- 0.35 0.008% * 0.1054% (0.16 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 LYS+ 106 20.86 +/- 1.45 0.003% * 0.2060% (0.32 0.02 0.02) = 0.000% HB2 SER 82 - HG2 LYS+ 106 19.38 +/- 1.73 0.006% * 0.1089% (0.17 0.02 0.02) = 0.000% HA VAL 70 - QG LYS+ 81 22.80 +/- 0.40 0.002% * 0.2582% (0.40 0.02 0.02) = 0.000% HA GLU- 29 - HG2 LYS+ 106 21.13 +/- 1.49 0.003% * 0.1469% (0.23 0.02 0.02) = 0.000% HA LYS+ 33 - QG LYS+ 81 21.73 +/- 0.49 0.003% * 0.1626% (0.25 0.02 0.02) = 0.000% HA GLN 116 - QG LYS+ 81 23.73 +/- 0.74 0.002% * 0.2582% (0.40 0.02 0.02) = 0.000% HA1 GLY 16 - HG2 LYS+ 106 22.82 +/- 1.84 0.002% * 0.1906% (0.30 0.02 0.02) = 0.000% HB2 SER 37 - QG LYS+ 81 25.50 +/- 0.46 0.001% * 0.2582% (0.40 0.02 0.02) = 0.000% HA1 GLY 16 - QG LYS+ 81 24.16 +/- 0.46 0.001% * 0.1504% (0.23 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.19 A, kept. Peak 2492 (0.79, 1.27, 17.92 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 3.95, residual support = 117.6: T QD1 ILE 56 - QG2 ILE 56 3.17 +/- 0.34 99.732% * 99.6085% (0.98 10.00 3.95 117.61) = 100.000% kept QD2 LEU 73 - QG2 ILE 56 9.53 +/- 1.01 0.191% * 0.0814% (0.80 1.00 0.02 0.02) = 0.000% T QG1 VAL 41 - QG2 ILE 56 13.18 +/- 0.63 0.023% * 0.1568% (0.15 10.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - QG2 ILE 56 14.38 +/- 0.72 0.013% * 0.0738% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 31 - QG2 ILE 56 15.05 +/- 1.37 0.011% * 0.0657% (0.65 1.00 0.02 0.02) = 0.000% QD2 LEU 123 - QG2 ILE 56 12.42 +/- 0.63 0.030% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 4 structures by 0.55 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 2.38 +/- 0.95 99.598% * 49.9558% (0.99 10.00 0.02 0.02) = 99.973% kept T HA ILE 19 - QG2 ILE 56 12.85 +/- 0.86 0.021% * 42.0992% (0.84 10.00 0.02 0.02) = 0.017% HA GLU- 114 - QG2 ILE 56 10.11 +/- 0.50 0.373% * 1.2568% (0.25 1.00 0.02 0.02) = 0.009% HA THR 26 - QG2 ILE 56 17.57 +/- 1.20 0.003% * 2.8535% (0.57 1.00 0.02 0.02) = 0.000% HA GLU- 25 - QG2 ILE 56 18.93 +/- 1.35 0.002% * 3.0570% (0.61 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QG2 ILE 56 18.18 +/- 1.52 0.004% * 0.7777% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 2 structures by 0.19 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 = 0.775, support = 2.1, residual support = 11.1: HA ALA 110 - QG2 ILE 56 3.81 +/- 0.19 69.422% * 12.4783% (0.65 0.75 6.62) = 53.106% kept HA PHE 55 - QG2 ILE 56 5.61 +/- 0.36 8.831% * 86.3584% (0.92 3.64 16.26) = 46.754% kept HA THR 46 - QG2 ILE 56 4.99 +/- 1.32 21.431% * 0.1018% (0.20 0.02 0.02) = 0.134% HA VAL 42 - QG2 ILE 56 10.50 +/- 0.69 0.164% * 0.4119% (0.80 0.02 0.02) = 0.004% HA GLN 90 - QG2 ILE 56 11.61 +/- 1.07 0.098% * 0.3931% (0.76 0.02 0.02) = 0.002% HA GLN 17 - QG2 ILE 56 12.91 +/- 0.75 0.051% * 0.1283% (0.25 0.02 0.02) = 0.000% HA SER 37 - QG2 ILE 56 22.22 +/- 0.62 0.002% * 0.1283% (0.25 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 4 structures by 0.50 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 10.74 +/- 0.38 100.000% *100.0000% (0.73 0.02 0.02) = 100.000% kept Distance limit 2.87 A violated in 20 structures by 7.87 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 = 25.6: HN ALA 57 - QG2 ILE 56 3.18 +/- 0.46 99.771% * 99.0192% (0.92 4.79 25.60) = 99.999% kept HE21 GLN 116 - QG2 ILE 56 10.96 +/- 1.36 0.142% * 0.3886% (0.87 0.02 0.02) = 0.001% HN ALA 120 - QG2 ILE 56 11.55 +/- 0.53 0.062% * 0.2181% (0.49 0.02 0.02) = 0.000% HE21 GLN 90 - QG2 ILE 56 14.05 +/- 1.71 0.025% * 0.3742% (0.84 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.07 A, kept. Peak 2497 (7.60, 1.27, 17.92 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 6.45, residual support = 117.6: HN ILE 56 - QG2 ILE 56 2.90 +/- 0.17 97.112% * 98.4859% (0.65 6.45 117.61) = 99.996% kept HN LYS+ 111 - QG2 ILE 56 5.83 +/- 0.35 1.598% * 0.1313% (0.28 0.02 2.30) = 0.002% QE PHE 60 - QG2 ILE 56 6.63 +/- 0.79 1.048% * 0.0935% (0.20 0.02 0.02) = 0.001% HN LEU 63 - QG2 ILE 56 8.16 +/- 0.28 0.215% * 0.3610% (0.76 0.02 0.02) = 0.001% HZ2 TRP 87 - QG2 ILE 56 13.76 +/- 1.24 0.010% * 0.3610% (0.76 0.02 0.02) = 0.000% HN ALA 84 - QG2 ILE 56 13.12 +/- 1.30 0.014% * 0.1313% (0.28 0.02 0.02) = 0.000% HD21 ASN 28 - QG2 ILE 56 16.39 +/- 1.39 0.003% * 0.4360% (0.92 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.10 A, kept. Peak 2498 (3.86, 1.28, 18.57 ppm): 9 chemical-shift based assignments, quality = 0.804, support = 2.85, residual support = 10.1: T HB THR 39 - QB ALA 34 2.83 +/- 0.36 92.838% * 99.4428% (0.80 10.00 2.85 10.06) = 99.994% kept HB3 SER 37 - QB ALA 34 4.74 +/- 0.24 4.936% * 0.0847% (0.69 1.00 0.02 0.02) = 0.005% HA GLN 30 - QB ALA 34 5.57 +/- 0.29 2.189% * 0.0540% (0.44 1.00 0.02 0.11) = 0.001% QB SER 13 - QB ALA 34 12.96 +/- 2.23 0.022% * 0.1024% (0.83 1.00 0.02 0.02) = 0.000% HB3 SER 82 - QB ALA 34 15.49 +/- 0.65 0.005% * 0.1099% (0.89 1.00 0.02 0.02) = 0.000% HB THR 118 - QB ALA 34 14.54 +/- 0.50 0.006% * 0.0416% (0.34 1.00 0.02 0.02) = 0.000% HA ILE 89 - QB ALA 34 16.95 +/- 0.65 0.003% * 0.0847% (0.69 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - QB ALA 34 22.77 +/- 0.84 0.000% * 0.0628% (0.51 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - QB ALA 34 19.18 +/- 0.78 0.001% * 0.0171% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 2499 (3.63, 1.28, 18.57 ppm): 1 chemical-shift based assignment, quality = 0.651, support = 0.75, residual support = 5.13: HA LEU 31 - QB ALA 34 2.74 +/- 0.33 100.000% *100.0000% (0.65 0.75 5.13) = 100.000% kept Distance limit 3.18 A violated in 0 structures by 0.01 A, kept. Peak 2500 (0.77, 1.28, 18.57 ppm): 7 chemical-shift based assignments, quality = 0.748, support = 2.95, residual support = 9.35: T QG1 VAL 41 - QB ALA 34 2.01 +/- 0.24 97.248% * 90.6920% (0.75 10.00 2.96 9.37) = 99.814% kept HG LEU 31 - QB ALA 34 5.12 +/- 0.93 2.025% * 8.0997% (0.83 1.00 1.62 5.13) = 0.186% QD2 LEU 73 - QB ALA 34 5.13 +/- 0.42 0.456% * 0.0869% (0.72 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - QB ALA 34 5.45 +/- 0.30 0.260% * 0.0702% (0.58 1.00 0.02 0.02) = 0.000% T QG2 VAL 18 - QB ALA 34 9.88 +/- 0.37 0.008% * 0.4464% (0.37 10.00 0.02 0.02) = 0.000% T QD1 ILE 56 - QB ALA 34 14.66 +/- 0.32 0.001% * 0.5713% (0.47 10.00 0.02 0.02) = 0.000% QG2 THR 46 - QB ALA 34 13.09 +/- 0.34 0.002% * 0.0335% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.01 A, kept. Peak 2501 (8.38, 1.28, 18.57 ppm): 4 chemical-shift based assignments, quality = 0.616, support = 3.26, residual support = 18.1: HN ASN 35 - QB ALA 34 2.92 +/- 0.05 99.904% * 98.5777% (0.62 3.26 18.11) = 100.000% kept HN PHE 97 - QB ALA 34 9.51 +/- 0.36 0.087% * 0.2718% (0.28 0.02 0.02) = 0.000% HN ALA 12 - QB ALA 34 16.57 +/- 2.86 0.007% * 0.8787% (0.89 0.02 0.02) = 0.000% HN LEU 115 - QB ALA 34 17.48 +/- 0.54 0.002% * 0.2718% (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 = 3.71, residual support = 25.4: O HN ALA 34 - QB ALA 34 2.00 +/- 0.07 99.996% * 98.3716% (0.58 3.71 25.37) = 100.000% kept HN THR 26 - QB ALA 34 11.47 +/- 0.25 0.003% * 0.2277% (0.25 0.02 0.02) = 0.000% HN LEU 80 - QB ALA 34 15.22 +/- 0.40 0.001% * 0.6259% (0.69 0.02 0.02) = 0.000% HN CYS 53 - QB ALA 34 20.27 +/- 0.74 0.000% * 0.7748% (0.85 0.02 0.02) = 0.000% Distance limit 2.80 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 = 3.52, residual support = 25.4: O HN ALA 34 - HA ALA 34 2.77 +/- 0.02 99.657% * 98.2896% (0.87 3.52 25.37) = 99.999% kept HN GLN 32 - HA ALA 34 7.14 +/- 0.09 0.341% * 0.1610% (0.25 0.02 0.51) = 0.001% HN LEU 80 - HA ALA 34 20.15 +/- 0.49 0.001% * 0.5778% (0.89 0.02 0.02) = 0.000% HN ALA 34 - HA ALA 124 19.53 +/- 1.48 0.001% * 0.1283% (0.20 0.02 0.02) = 0.000% HN CYS 53 - HA ALA 34 26.15 +/- 0.92 0.000% * 0.5478% (0.85 0.02 0.02) = 0.000% HN CYS 53 - HA ALA 124 27.27 +/- 0.88 0.000% * 0.1258% (0.19 0.02 0.02) = 0.000% HN GLN 32 - HA ALA 124 23.69 +/- 1.52 0.000% * 0.0370% (0.06 0.02 0.02) = 0.000% HN LEU 80 - HA ALA 124 30.65 +/- 1.28 0.000% * 0.1327% (0.21 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 = 0.878, support = 2.95, residual support = 10.1: HB THR 39 - HA ALA 34 2.16 +/- 0.20 89.672% * 95.9058% (0.88 2.96 10.06) = 99.921% kept HB3 SER 37 - HA ALA 34 3.20 +/- 0.29 10.245% * 0.6603% (0.89 0.02 0.02) = 0.079% HA GLN 30 - HA ALA 34 7.27 +/- 0.40 0.077% * 0.1159% (0.16 0.02 0.11) = 0.000% QB SER 13 - HA ALA 34 14.47 +/- 2.84 0.003% * 0.6386% (0.87 0.02 0.02) = 0.000% HB THR 39 - HA ALA 124 15.30 +/- 1.53 0.001% * 0.1489% (0.20 0.02 0.02) = 0.000% HB THR 118 - HA ALA 124 14.28 +/- 0.51 0.001% * 0.1161% (0.16 0.02 0.02) = 0.000% HB THR 118 - HA ALA 34 18.98 +/- 0.56 0.000% * 0.5057% (0.69 0.02 0.02) = 0.000% HB3 SER 82 - HA ALA 34 20.61 +/- 0.79 0.000% * 0.4805% (0.65 0.02 0.02) = 0.000% HB3 SER 37 - HA ALA 124 17.52 +/- 1.47 0.000% * 0.1516% (0.21 0.02 0.02) = 0.000% HA ILE 89 - HA ALA 34 22.73 +/- 0.78 0.000% * 0.6603% (0.89 0.02 0.02) = 0.000% QB SER 13 - HA ALA 124 21.45 +/- 2.89 0.000% * 0.1466% (0.20 0.02 0.02) = 0.000% HA ILE 89 - HA ALA 124 29.06 +/- 1.01 0.000% * 0.1516% (0.21 0.02 0.02) = 0.000% HD3 PRO 52 - HA ALA 34 29.24 +/- 1.00 0.000% * 0.1473% (0.20 0.02 0.02) = 0.000% HA GLN 30 - HA ALA 124 22.91 +/- 1.35 0.000% * 0.0266% (0.04 0.02 0.02) = 0.000% HB3 SER 82 - HA ALA 124 33.14 +/- 1.48 0.000% * 0.1103% (0.15 0.02 0.02) = 0.000% HD3 PRO 52 - HA ALA 124 30.08 +/- 0.93 0.000% * 0.0338% (0.05 0.02 0.02) = 0.000% Distance limit 3.32 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 = 4.03, residual support = 54.0: O T HA ASN 35 - HB2 ASN 35 2.75 +/- 0.04 99.799% * 97.5620% (0.90 10.00 4.03 53.95) = 99.999% kept T HA LEU 40 - HB2 ASN 35 9.28 +/- 0.75 0.079% * 0.7037% (0.65 10.00 0.02 0.02) = 0.001% HA LYS+ 99 - HB2 ASN 35 9.29 +/- 0.99 0.094% * 0.0831% (0.76 1.00 0.02 0.02) = 0.000% T HA ASN 35 - HB2 ASN 28 11.99 +/- 0.46 0.015% * 0.3035% (0.28 10.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 ASN 35 16.66 +/- 1.89 0.003% * 0.4877% (0.45 10.00 0.02 0.02) = 0.000% T HA LEU 40 - HB2 ASN 28 15.71 +/- 0.42 0.003% * 0.2189% (0.20 10.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 ASN 28 17.51 +/- 1.34 0.002% * 0.1517% (0.14 10.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 ASN 28 16.10 +/- 0.61 0.003% * 0.0259% (0.24 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 ASN 35 21.14 +/- 1.35 0.001% * 0.1066% (0.98 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 ASN 35 20.12 +/- 3.12 0.001% * 0.0488% (0.45 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 ASN 28 20.20 +/- 3.53 0.001% * 0.0152% (0.14 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 ASN 35 26.06 +/- 1.31 0.000% * 0.1004% (0.92 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 ASN 35 25.31 +/- 1.01 0.000% * 0.0530% (0.49 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 ASN 28 25.00 +/- 1.04 0.000% * 0.0312% (0.29 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 ASN 28 26.25 +/- 0.84 0.000% * 0.0332% (0.30 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 ASN 28 24.77 +/- 0.63 0.000% * 0.0165% (0.15 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HB2 ASN 35 29.67 +/- 1.18 0.000% * 0.0447% (0.41 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HB2 ASN 28 31.19 +/- 0.60 0.000% * 0.0139% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.22 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 = 5.55, residual support = 54.0: O HN ASN 35 - HB2 ASN 35 2.69 +/- 0.62 99.839% * 98.5991% (0.57 5.55 53.95) = 100.000% kept HN LYS+ 99 - HB2 ASN 35 10.36 +/- 1.02 0.054% * 0.3551% (0.57 0.02 0.02) = 0.000% HN ASN 35 - HB2 ASN 28 9.85 +/- 0.36 0.085% * 0.1105% (0.18 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ASN 35 15.84 +/- 1.60 0.004% * 0.3053% (0.49 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ASN 35 19.02 +/- 2.59 0.002% * 0.2140% (0.34 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 ASN 28 16.41 +/- 0.72 0.004% * 0.1105% (0.18 0.02 0.02) = 0.000% HN ALA 12 - HB2 ASN 28 22.10 +/- 4.89 0.007% * 0.0342% (0.05 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ASN 28 19.17 +/- 2.63 0.003% * 0.0666% (0.11 0.02 0.02) = 0.000% HN ALA 12 - HB2 ASN 35 22.24 +/- 4.21 0.001% * 0.1098% (0.18 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ASN 28 20.27 +/- 1.34 0.001% * 0.0950% (0.15 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.12 A, kept. Peak 2508 (7.37, 2.95, 38.12 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.59, residual support = 54.0: O HD21 ASN 35 - HB2 ASN 35 2.78 +/- 0.50 99.793% * 98.4624% (1.00 3.59 53.95) = 100.000% kept HD21 ASN 35 - HB2 ASN 28 9.12 +/- 0.81 0.185% * 0.1708% (0.31 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 ASN 28 12.89 +/- 0.64 0.017% * 0.1306% (0.24 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 ASN 35 19.25 +/- 1.04 0.001% * 0.4197% (0.76 0.02 0.02) = 0.000% HN LEU 67 - HB2 ASN 35 19.01 +/- 0.59 0.001% * 0.1527% (0.28 0.02 0.02) = 0.000% HE21 GLN 90 - HB2 ASN 28 20.81 +/- 1.98 0.001% * 0.0426% (0.08 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 ASN 28 24.29 +/- 0.76 0.000% * 0.1036% (0.19 0.02 0.02) = 0.000% HN LEU 67 - HB2 ASN 28 21.99 +/- 0.49 0.001% * 0.0475% (0.09 0.02 0.02) = 0.000% HE21 GLN 90 - HB2 ASN 35 26.78 +/- 1.83 0.000% * 0.1369% (0.25 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 ASN 35 30.47 +/- 1.55 0.000% * 0.3331% (0.61 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 = 0.955, support = 2.42, residual support = 8.53: T HA GLN 32 - HB2 ASN 35 3.22 +/- 0.64 69.333% * 88.6177% (0.99 10.00 2.31 7.55) = 95.930% kept T HA GLU- 29 - HB2 ASN 28 3.83 +/- 0.16 27.407% * 9.4871% (0.11 10.00 4.91 31.70) = 4.060% kept T HA LYS+ 33 - HB2 ASN 35 5.77 +/- 0.30 2.086% * 0.1991% (0.22 10.00 0.02 0.70) = 0.006% T HA GLN 32 - HB2 ASN 28 7.11 +/- 0.44 0.817% * 0.2757% (0.31 10.00 0.02 0.02) = 0.004% T HA GLU- 29 - HB2 ASN 35 8.76 +/- 0.67 0.169% * 0.3050% (0.34 10.00 0.02 0.02) = 0.001% T HA LYS+ 33 - HB2 ASN 28 10.13 +/- 0.43 0.086% * 0.0619% (0.07 10.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 ASN 28 10.60 +/- 0.96 0.066% * 0.0125% (0.14 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HB2 ASN 35 21.65 +/- 0.77 0.001% * 0.4008% (0.45 10.00 0.02 0.02) = 0.000% QB SER 85 - HB2 ASN 28 13.52 +/- 0.48 0.014% * 0.0104% (0.12 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 ASN 35 16.81 +/- 0.92 0.003% * 0.0336% (0.38 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 ASN 28 17.86 +/- 0.40 0.003% * 0.0273% (0.30 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HB2 ASN 28 23.25 +/- 0.70 0.001% * 0.1247% (0.14 10.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 ASN 35 18.91 +/- 1.36 0.002% * 0.0401% (0.45 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 ASN 35 19.76 +/- 1.78 0.002% * 0.0336% (0.38 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 ASN 28 16.31 +/- 0.53 0.005% * 0.0104% (0.12 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 ASN 35 23.00 +/- 0.90 0.001% * 0.0876% (0.98 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 ASN 35 19.66 +/- 0.86 0.001% * 0.0336% (0.38 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 ASN 28 22.61 +/- 0.74 0.001% * 0.0232% (0.26 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 ASN 28 21.51 +/- 1.18 0.001% * 0.0104% (0.12 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 ASN 35 28.63 +/- 1.24 0.000% * 0.0747% (0.84 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 ASN 35 30.03 +/- 1.33 0.000% * 0.0876% (0.98 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 ASN 28 26.21 +/- 1.13 0.000% * 0.0273% (0.30 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB2 ASN 35 23.49 +/- 1.11 0.001% * 0.0121% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB2 ASN 28 27.74 +/- 0.67 0.000% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.01 A, kept. Peak 2510 (2.15, 2.86, 38.12 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 4.85, residual support = 45.7: QB GLU- 36 - HB3 ASN 35 4.05 +/- 0.10 98.167% * 98.6073% (0.99 4.85 45.75) = 99.997% kept HB3 GLU- 29 - HB3 ASN 35 10.66 +/- 0.60 0.327% * 0.3788% (0.92 0.02 0.02) = 0.001% HB2 LYS+ 38 - HB3 ASN 35 8.37 +/- 0.26 1.277% * 0.0719% (0.18 0.02 0.02) = 0.001% HG3 GLU- 29 - HB3 ASN 35 11.40 +/- 0.72 0.223% * 0.2323% (0.57 0.02 0.02) = 0.001% HB3 GLU- 79 - HB3 ASN 35 21.69 +/- 0.78 0.004% * 0.3960% (0.97 0.02 0.02) = 0.000% HB2 GLN 90 - HB3 ASN 35 27.31 +/- 1.02 0.001% * 0.3136% (0.76 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.24 A, kept. Peak 2511 (2.15, 2.95, 38.12 ppm): 12 chemical-shift based assignments, quality = 0.748, support = 5.1, residual support = 41.4: QB GLU- 36 - HB2 ASN 35 4.72 +/- 0.29 28.030% * 69.3710% (0.99 1.00 5.29 45.75) = 68.947% kept HG3 GLU- 29 - HB2 ASN 28 4.25 +/- 0.72 55.359% * 11.1239% (0.18 1.00 4.77 31.70) = 21.836% kept HB3 GLU- 29 - HB2 ASN 28 5.22 +/- 0.46 15.204% * 17.0862% (0.29 1.00 4.49 31.70) = 9.211% kept HB3 GLU- 29 - HB2 ASN 35 10.95 +/- 0.74 0.177% * 0.2444% (0.92 1.00 0.02 0.02) = 0.002% HB2 LYS+ 38 - HB2 ASN 35 8.37 +/- 0.29 0.813% * 0.0464% (0.18 1.00 0.02 0.02) = 0.001% T HB3 GLU- 79 - HB2 ASN 28 13.72 +/- 0.76 0.042% * 0.7948% (0.30 10.00 0.02 0.02) = 0.001% QB GLU- 36 - HB2 ASN 28 10.27 +/- 0.47 0.251% * 0.0816% (0.31 1.00 0.02 0.02) = 0.001% HG3 GLU- 29 - HB2 ASN 35 11.71 +/- 0.73 0.108% * 0.1499% (0.57 1.00 0.02 0.02) = 0.001% T HB2 GLN 90 - HB2 ASN 28 20.94 +/- 0.61 0.003% * 0.6294% (0.24 10.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HB2 ASN 35 21.52 +/- 1.22 0.003% * 0.2555% (0.97 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HB2 ASN 35 26.83 +/- 0.99 0.001% * 0.2023% (0.76 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB2 ASN 28 17.51 +/- 0.39 0.010% * 0.0144% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.15 A, kept. Peak 2512 (4.00, 2.86, 38.12 ppm): 10 chemical-shift based assignments, quality = 0.503, support = 2.14, residual support = 7.3: HA GLN 32 - HB3 ASN 35 2.89 +/- 0.41 96.510% * 41.6503% (0.49 1.00 2.18 7.55) = 96.317% kept HA LYS+ 33 - HB3 ASN 35 5.22 +/- 0.20 3.290% * 46.6672% (0.92 1.00 1.29 0.70) = 3.679% kept HA GLU- 29 - HB3 ASN 35 8.45 +/- 0.60 0.175% * 0.7792% (0.99 1.00 0.02 0.02) = 0.003% T HA VAL 18 - HB3 ASN 35 16.89 +/- 0.65 0.003% * 7.8445% (1.00 10.00 0.02 0.02) = 0.001% HA VAL 70 - HB3 ASN 35 12.27 +/- 0.56 0.019% * 0.5086% (0.65 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB3 ASN 35 19.17 +/- 0.98 0.001% * 0.7844% (1.00 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB3 ASN 35 23.53 +/- 0.83 0.000% * 0.4136% (0.53 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB3 ASN 35 25.89 +/- 0.73 0.000% * 0.5086% (0.65 1.00 0.02 0.02) = 0.000% HA SER 48 - HB3 ASN 35 28.93 +/- 0.80 0.000% * 0.6008% (0.76 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB3 ASN 35 30.49 +/- 1.45 0.000% * 0.2427% (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 2513 (4.39, 2.86, 38.12 ppm): 9 chemical-shift based assignments, quality = 0.897, support = 3.95, residual support = 54.0: O HA ASN 35 - HB3 ASN 35 3.00 +/- 0.02 99.808% * 97.1953% (0.90 3.95 53.95) = 99.999% kept HA LYS+ 99 - HB3 ASN 35 9.88 +/- 0.78 0.094% * 0.4195% (0.76 0.02 0.02) = 0.000% HA LEU 40 - HB3 ASN 35 9.76 +/- 0.47 0.089% * 0.3551% (0.65 0.02 0.02) = 0.000% HA GLU- 15 - HB3 ASN 35 16.44 +/- 1.78 0.005% * 0.2461% (0.45 0.02 0.02) = 0.000% HA SER 13 - HB3 ASN 35 19.67 +/- 3.25 0.002% * 0.2461% (0.45 0.02 0.02) = 0.000% HA LEU 123 - HB3 ASN 35 21.54 +/- 1.17 0.001% * 0.5381% (0.98 0.02 0.02) = 0.000% HA ILE 56 - HB3 ASN 35 26.52 +/- 1.05 0.000% * 0.5068% (0.92 0.02 0.02) = 0.000% HA PRO 58 - HB3 ASN 35 25.64 +/- 0.57 0.000% * 0.2672% (0.49 0.02 0.02) = 0.000% HA ASP- 113 - HB3 ASN 35 30.27 +/- 0.84 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 = 54.0: O HD21 ASN 35 - HB3 ASN 35 2.50 +/- 0.34 99.999% * 98.8496% (1.00 3.26 53.95) = 100.000% kept HD2 HIS 22 - HB3 ASN 35 19.33 +/- 0.86 0.001% * 0.4632% (0.76 0.02 0.02) = 0.000% HN LEU 67 - HB3 ASN 35 19.21 +/- 0.64 0.001% * 0.1685% (0.28 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 ASN 35 30.85 +/- 1.27 0.000% * 0.3676% (0.61 0.02 0.02) = 0.000% HE21 GLN 90 - HB3 ASN 35 27.27 +/- 2.16 0.000% * 0.1511% (0.25 0.02 0.02) = 0.000% Distance limit 3.36 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 = 45.7: HN GLU- 36 - HB3 ASN 35 2.91 +/- 0.08 99.233% * 98.9716% (0.97 5.91 45.75) = 99.998% kept HN THR 39 - HB3 ASN 35 6.69 +/- 0.18 0.680% * 0.3112% (0.90 0.02 0.02) = 0.002% HN LYS+ 102 - HB3 ASN 35 10.34 +/- 1.39 0.074% * 0.2898% (0.84 0.02 0.02) = 0.000% HN TRP 27 - HB3 ASN 35 13.22 +/- 0.68 0.012% * 0.1071% (0.31 0.02 0.02) = 0.000% HD1 TRP 87 - HB3 ASN 35 18.25 +/- 0.89 0.002% * 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 = 54.0: O HN ASN 35 - HB3 ASN 35 2.63 +/- 0.39 99.999% * 99.6792% (0.97 5.59 53.95) = 100.000% kept HN ALA 12 - HB3 ASN 35 21.68 +/- 4.28 0.001% * 0.3208% (0.87 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 2517 (6.53, 2.86, 38.12 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 3.26, residual support = 54.0: O HD22 ASN 35 - HB3 ASN 35 3.62 +/- 0.15 100.000% *100.0000% (0.99 3.26 53.95) = 100.000% kept Distance limit 3.93 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 = 45.7: HN GLU- 36 - HB2 ASN 35 3.47 +/- 0.08 97.428% * 98.9279% (0.92 6.05 45.75) = 99.995% kept HN THR 39 - HB2 ASN 35 6.67 +/- 0.22 2.024% * 0.1863% (0.53 0.02 0.02) = 0.004% HN LYS+ 102 - HB2 ASN 35 9.61 +/- 1.44 0.371% * 0.3533% (1.00 0.02 0.02) = 0.001% HN GLU- 36 - HB2 ASN 28 10.90 +/- 0.39 0.106% * 0.1017% (0.29 0.02 0.02) = 0.000% HD1 TRP 87 - HB2 ASN 28 13.13 +/- 0.46 0.035% * 0.0624% (0.18 0.02 0.02) = 0.000% HN LYS+ 102 - HB2 ASN 28 16.14 +/- 1.37 0.011% * 0.1099% (0.31 0.02 0.02) = 0.000% HD1 TRP 87 - HB2 ASN 35 17.74 +/- 0.96 0.006% * 0.2005% (0.57 0.02 0.02) = 0.000% HN THR 39 - HB2 ASN 28 14.42 +/- 0.35 0.019% * 0.0580% (0.16 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.07 A, kept. Peak 2519 (4.09, 2.15, 30.04 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 4.87, residual support = 82.9: O T HA GLU- 36 - QB GLU- 36 2.29 +/- 0.18 99.993% * 99.4140% (0.84 10.00 4.87 82.93) = 100.000% kept T HA GLU- 36 - HB3 GLU- 29 12.42 +/- 0.92 0.005% * 0.3080% (0.26 10.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 GLU- 29 17.20 +/- 1.16 0.001% * 0.0268% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QB GLU- 36 19.79 +/- 0.80 0.000% * 0.0626% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QB GLU- 36 22.53 +/- 0.51 0.000% * 0.0864% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 124 - QB GLU- 36 20.22 +/- 1.40 0.000% * 0.0367% (0.31 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HB3 GLU- 29 23.22 +/- 0.61 0.000% * 0.0194% (0.16 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QB GLU- 36 27.86 +/- 0.87 0.000% * 0.0265% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB3 GLU- 29 27.19 +/- 1.33 0.000% * 0.0114% (0.10 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HB3 GLU- 29 25.79 +/- 1.46 0.000% * 0.0082% (0.07 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 = 3.72, residual support = 18.8: HN SER 37 - QB GLU- 36 3.41 +/- 0.28 82.767% * 95.6968% (0.45 3.72 18.78) = 99.937% kept HN LYS+ 33 - QB GLU- 36 4.56 +/- 0.23 14.852% * 0.3190% (0.28 0.02 0.02) = 0.060% HN LYS+ 33 - HB3 GLU- 29 6.45 +/- 0.55 2.177% * 0.0988% (0.09 0.02 0.02) = 0.003% HN CYS 21 - HB3 GLU- 29 10.18 +/- 0.85 0.138% * 0.3430% (0.30 0.02 0.02) = 0.001% HN CYS 21 - QB GLU- 36 15.61 +/- 0.55 0.009% * 1.1073% (0.97 0.02 0.02) = 0.000% HN SER 37 - HB3 GLU- 29 11.94 +/- 0.71 0.051% * 0.1594% (0.14 0.02 0.02) = 0.000% HN ILE 119 - QB GLU- 36 22.45 +/- 0.66 0.001% * 0.9952% (0.87 0.02 0.02) = 0.000% HN ILE 89 - QB GLU- 36 22.47 +/- 0.59 0.001% * 0.7422% (0.65 0.02 0.02) = 0.000% HN ILE 89 - HB3 GLU- 29 19.57 +/- 1.02 0.003% * 0.2299% (0.20 0.02 0.02) = 0.000% HN ILE 119 - HB3 GLU- 29 25.41 +/- 0.73 0.001% * 0.3083% (0.27 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.08 A, kept. Peak 2521 (7.77, 2.15, 30.04 ppm): 10 chemical-shift based assignments, quality = 0.687, support = 7.31, residual support = 82.9: O HN GLU- 36 - QB GLU- 36 2.14 +/- 0.08 99.803% * 99.0365% (0.69 7.31 82.93) = 100.000% kept HN THR 39 - QB GLU- 36 6.14 +/- 0.33 0.182% * 0.1096% (0.28 0.02 0.02) = 0.000% HN LYS+ 102 - QB GLU- 36 12.56 +/- 1.16 0.003% * 0.3420% (0.87 0.02 0.02) = 0.000% HN GLU- 36 - HB3 GLU- 29 10.36 +/- 0.70 0.009% * 0.0839% (0.21 0.02 0.02) = 0.000% HN THR 39 - HB3 GLU- 29 13.61 +/- 0.53 0.002% * 0.0340% (0.09 0.02 0.02) = 0.000% HN ASP- 105 - QB GLU- 36 17.37 +/- 0.54 0.000% * 0.0983% (0.25 0.02 0.02) = 0.000% HN LYS+ 102 - HB3 GLU- 29 18.16 +/- 1.32 0.000% * 0.1059% (0.27 0.02 0.02) = 0.000% HD1 TRP 87 - QB GLU- 36 19.27 +/- 0.67 0.000% * 0.1217% (0.31 0.02 0.02) = 0.000% HD1 TRP 87 - HB3 GLU- 29 16.28 +/- 1.07 0.001% * 0.0377% (0.10 0.02 0.02) = 0.000% HN ASP- 105 - HB3 GLU- 29 20.99 +/- 0.61 0.000% * 0.0305% (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 = 4.84, residual support = 82.9: HN GLU- 36 - HG2 GLU- 36 3.13 +/- 0.45 99.980% * 98.3980% (0.28 4.84 82.93) = 100.000% kept HN LYS+ 102 - HG2 GLU- 36 14.00 +/- 1.47 0.017% * 0.6558% (0.45 0.02 0.02) = 0.000% HN ASP- 105 - HG2 GLU- 36 19.14 +/- 0.82 0.002% * 0.9462% (0.65 0.02 0.02) = 0.000% Distance limit 4.19 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 = 4.84, residual support = 82.9: HN GLU- 36 - HG3 GLU- 36 3.95 +/- 0.06 95.569% * 98.8102% (0.69 4.84 82.93) = 99.992% kept HN THR 39 - HG3 GLU- 36 6.94 +/- 1.02 4.333% * 0.1653% (0.28 0.02 0.02) = 0.008% HN LYS+ 102 - HG3 GLU- 36 14.95 +/- 1.41 0.037% * 0.5157% (0.87 0.02 0.02) = 0.000% HN GLU- 36 - QB MET 11 18.22 +/- 3.78 0.029% * 0.0509% (0.09 0.02 0.02) = 0.000% HN ASP- 105 - HG3 GLU- 36 20.16 +/- 0.49 0.005% * 0.1482% (0.25 0.02 0.02) = 0.000% HD1 TRP 87 - HG3 GLU- 36 22.82 +/- 1.03 0.003% * 0.1835% (0.31 0.02 0.02) = 0.000% HN THR 39 - QB MET 11 18.45 +/- 3.34 0.020% * 0.0206% (0.03 0.02 0.02) = 0.000% HN LYS+ 102 - QB MET 11 26.16 +/- 3.24 0.002% * 0.0643% (0.11 0.02 0.02) = 0.000% HD1 TRP 87 - QB MET 11 27.97 +/- 3.62 0.001% * 0.0229% (0.04 0.02 0.02) = 0.000% HN ASP- 105 - QB MET 11 27.53 +/- 2.67 0.001% * 0.0185% (0.03 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.02 A, kept. Peak 2524 (7.78, 4.10, 58.69 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 5.47, residual support = 82.9: O HN GLU- 36 - HA GLU- 36 2.83 +/- 0.03 99.984% * 98.5808% (0.28 5.47 82.93) = 100.000% kept HN LYS+ 102 - HA GLU- 36 12.76 +/- 1.35 0.015% * 0.5809% (0.45 0.02 0.02) = 0.000% HN ASP- 105 - HA GLU- 36 18.75 +/- 0.53 0.001% * 0.8382% (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 = 3.41, residual support = 25.1: O HN SER 37 - HB2 SER 37 3.59 +/- 0.18 99.989% * 98.6598% (0.98 3.41 25.12) = 100.000% kept HN CYS 21 - HB2 SER 37 17.65 +/- 0.44 0.007% * 0.2428% (0.41 0.02 0.02) = 0.000% HN ILE 119 - HB2 SER 37 21.12 +/- 0.66 0.003% * 0.5122% (0.87 0.02 0.02) = 0.000% HN ILE 89 - HB2 SER 37 26.44 +/- 0.49 0.001% * 0.5853% (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 = 0.507, support = 0.0199, residual support = 0.0199: HN GLN 30 - HB3 SER 37 10.99 +/- 0.34 34.531% * 12.9780% (0.47 0.02 0.02) = 40.547% kept HN GLU- 29 - HB3 SER 37 13.10 +/- 0.37 11.985% * 22.4691% (0.82 0.02 0.02) = 24.365% kept HN VAL 18 - QB SER 13 11.17 +/- 1.37 32.878% * 4.8772% (0.18 0.02 0.02) = 14.508% kept HN GLN 30 - QB SER 13 14.79 +/- 2.90 10.774% * 9.9312% (0.36 0.02 0.02) = 9.681% kept HN GLU- 29 - QB SER 13 16.50 +/- 3.04 4.994% * 17.1942% (0.63 0.02 0.02) = 7.768% kept HN VAL 18 - HB3 SER 37 15.50 +/- 0.82 4.326% * 6.3735% (0.23 0.02 0.02) = 2.495% kept HN ASP- 86 - HB3 SER 37 23.61 +/- 0.36 0.348% * 14.8290% (0.54 0.02 0.02) = 0.466% HN ASP- 86 - QB SER 13 26.76 +/- 2.49 0.165% * 11.3477% (0.41 0.02 0.02) = 0.170% Distance limit 3.73 A violated in 20 structures by 5.33 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 = 213.1: O HN LYS+ 38 - HA LYS+ 38 2.21 +/- 0.01 97.073% * 99.5703% (0.92 6.07 213.06) = 99.998% kept HN SER 37 - HA LYS+ 38 4.21 +/- 0.07 2.079% * 0.0886% (0.25 0.02 8.54) = 0.002% HN LYS+ 38 - HA GLU- 100 5.43 +/- 0.93 0.706% * 0.0198% (0.06 0.02 0.02) = 0.000% HN SER 37 - HA GLU- 100 7.05 +/- 0.97 0.129% * 0.0054% (0.02 0.02 0.02) = 0.000% HN LEU 31 - HA LYS+ 38 11.12 +/- 0.37 0.006% * 0.0548% (0.15 0.02 0.02) = 0.000% HN LEU 31 - HA GLU- 100 11.13 +/- 0.50 0.006% * 0.0033% (0.01 0.02 0.02) = 0.000% HN ASP- 62 - HA LYS+ 38 21.47 +/- 0.51 0.000% * 0.0703% (0.20 0.02 0.02) = 0.000% HN ARG+ 54 - HA LYS+ 38 30.16 +/- 0.55 0.000% * 0.1729% (0.49 0.02 0.02) = 0.000% HN ASP- 62 - HA GLU- 100 21.15 +/- 0.63 0.000% * 0.0042% (0.01 0.02 0.02) = 0.000% HN ARG+ 54 - HA GLU- 100 28.93 +/- 0.46 0.000% * 0.0104% (0.03 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 2528 (7.75, 3.78, 58.04 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 5.94, residual support = 22.9: O HN THR 39 - HA LYS+ 38 3.10 +/- 0.03 85.773% * 98.8205% (0.92 5.94 22.95) = 99.983% kept HN GLU- 36 - HA LYS+ 38 5.33 +/- 0.09 3.322% * 0.3409% (0.95 0.02 0.63) = 0.013% HN LYS+ 102 - HA GLU- 100 4.89 +/- 0.44 6.155% * 0.0174% (0.05 0.02 0.02) = 0.001% HN LYS+ 102 - HA LYS+ 38 8.23 +/- 1.15 0.319% * 0.2886% (0.80 0.02 0.02) = 0.001% HN THR 39 - HA GLU- 100 5.62 +/- 0.98 3.796% * 0.0201% (0.06 0.02 0.02) = 0.001% HN GLU- 36 - HA GLU- 100 7.38 +/- 0.83 0.626% * 0.0206% (0.06 0.02 0.02) = 0.000% HN TRP 27 - HA LYS+ 38 17.12 +/- 0.30 0.003% * 0.1229% (0.34 0.02 0.02) = 0.000% HD1 TRP 87 - HA LYS+ 38 20.58 +/- 0.47 0.001% * 0.3409% (0.95 0.02 0.02) = 0.000% HD1 TRP 87 - HA GLU- 100 18.48 +/- 0.49 0.002% * 0.0206% (0.06 0.02 0.02) = 0.000% HN TRP 27 - HA GLU- 100 16.89 +/- 0.59 0.003% * 0.0074% (0.02 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 = 0.997, support = 0.02, residual support = 8.54: HN SER 37 - HB2 LYS+ 38 5.31 +/- 0.10 99.939% * 32.1378% (1.00 0.02 8.54) = 99.963% kept HN ILE 119 - HB2 LYS+ 38 20.98 +/- 0.56 0.027% * 25.7912% (0.80 0.02 0.02) = 0.022% HN CYS 21 - HB2 LYS+ 38 20.74 +/- 0.36 0.028% * 10.9869% (0.34 0.02 0.02) = 0.010% HN ILE 89 - HB2 LYS+ 38 26.78 +/- 0.56 0.006% * 31.0842% (0.97 0.02 0.02) = 0.006% Distance limit 3.63 A violated in 20 structures by 1.68 A, eliminated. Peak unassigned. Peak 2530 (7.77, 2.18, 29.57 ppm): 4 chemical-shift based assignments, quality = 0.469, support = 0.0198, residual support = 21.4: HN THR 39 - HB2 LYS+ 38 4.06 +/- 0.04 96.407% * 16.1113% (0.45 0.02 22.95) = 93.184% kept HN GLU- 36 - HB2 LYS+ 38 7.18 +/- 0.11 3.179% * 31.1721% (0.87 0.02 0.63) = 5.945% kept HN LYS+ 102 - HB2 LYS+ 38 10.33 +/- 0.99 0.411% * 35.2246% (0.98 0.02 0.02) = 0.868% HD1 TRP 87 - HB2 LYS+ 38 23.39 +/- 0.46 0.003% * 17.4920% (0.49 0.02 0.02) = 0.003% Distance limit 3.26 A violated in 20 structures by 0.78 A, eliminated. Peak unassigned. Peak 2531 (7.89, 1.32, 25.69 ppm): 8 chemical-shift based assignments, quality = 0.796, support = 5.83, residual support = 211.0: HN LYS+ 38 - HG2 LYS+ 38 2.54 +/- 0.18 96.913% * 74.7584% (0.80 5.85 213.06) = 98.990% kept HN SER 37 - HG2 LYS+ 38 4.58 +/- 0.08 2.968% * 24.9105% (0.38 4.16 8.54) = 1.010% kept HN LYS+ 38 - HG2 LYS+ 99 8.30 +/- 0.39 0.088% * 0.0696% (0.22 0.02 0.02) = 0.000% HN SER 37 - HG2 LYS+ 99 9.86 +/- 0.47 0.031% * 0.0326% (0.10 0.02 0.02) = 0.000% HN ILE 89 - HG2 LYS+ 38 25.88 +/- 0.62 0.000% * 0.0710% (0.22 0.02 0.02) = 0.000% HN ILE 89 - HG2 LYS+ 99 22.80 +/- 0.41 0.000% * 0.0194% (0.06 0.02 0.02) = 0.000% HN ARG+ 54 - HG2 LYS+ 38 32.49 +/- 0.62 0.000% * 0.1088% (0.34 0.02 0.02) = 0.000% HN ARG+ 54 - HG2 LYS+ 99 27.68 +/- 0.79 0.000% * 0.0297% (0.09 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 = 0.788, support = 5.53, residual support = 207.2: HN LYS+ 38 - HG3 LYS+ 38 3.56 +/- 0.37 92.109% * 71.6708% (0.80 5.55 213.06) = 97.115% kept HN SER 37 - HG3 LYS+ 38 5.50 +/- 0.64 6.980% * 28.0889% (0.38 4.64 8.54) = 2.884% kept HN LYS+ 38 - HG3 LYS+ 99 8.51 +/- 0.59 0.663% * 0.0269% (0.08 0.02 0.02) = 0.000% HN SER 37 - HG3 LYS+ 99 10.04 +/- 0.73 0.245% * 0.0126% (0.04 0.02 0.02) = 0.000% HN ILE 89 - HG3 LYS+ 38 26.87 +/- 0.83 0.001% * 0.0718% (0.22 0.02 0.02) = 0.000% HN ARG+ 54 - HG3 LYS+ 38 33.22 +/- 0.56 0.000% * 0.1100% (0.34 0.02 0.02) = 0.000% HN ILE 89 - HG3 LYS+ 99 22.77 +/- 0.66 0.002% * 0.0075% (0.02 0.02 0.02) = 0.000% HN ARG+ 54 - HG3 LYS+ 99 27.50 +/- 0.90 0.001% * 0.0115% (0.04 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.11 A, kept. Peak 2533 (7.75, 4.27, 62.55 ppm): 12 chemical-shift based assignments, quality = 0.955, support = 3.67, residual support = 36.0: O HN THR 39 - HA THR 39 2.85 +/- 0.02 95.820% * 78.5574% (0.97 3.70 36.32) = 99.008% kept HN LYS+ 102 - HA ILE 103 4.89 +/- 0.15 3.849% * 19.5551% (0.24 3.71 22.45) = 0.990% HN GLU- 36 - HA THR 39 7.85 +/- 0.13 0.223% * 0.3942% (0.90 0.02 0.02) = 0.001% HN LYS+ 102 - HA THR 39 9.70 +/- 1.05 0.076% * 0.3192% (0.73 0.02 0.02) = 0.000% HN THR 39 - HA ILE 103 12.80 +/- 0.35 0.012% * 0.1401% (0.32 0.02 0.02) = 0.000% HD1 TRP 87 - HA ILE 103 13.38 +/- 0.54 0.009% * 0.1423% (0.32 0.02 0.02) = 0.000% HN GLU- 36 - HA ILE 103 14.70 +/- 0.64 0.005% * 0.1302% (0.30 0.02 0.02) = 0.000% HN TRP 27 - HA THR 39 17.37 +/- 0.46 0.002% * 0.1807% (0.41 0.02 0.02) = 0.000% HD1 TRP 87 - HA THR 39 20.79 +/- 0.44 0.001% * 0.4308% (0.98 0.02 0.02) = 0.000% HN TRP 27 - HA ILE 103 17.46 +/- 0.55 0.002% * 0.0597% (0.14 0.02 0.02) = 0.000% HN ALA 91 - HA ILE 103 19.06 +/- 1.25 0.001% * 0.0224% (0.05 0.02 0.02) = 0.000% HN ALA 91 - HA THR 39 26.90 +/- 1.24 0.000% * 0.0678% (0.15 0.02 0.02) = 0.000% Distance limit 3.30 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 = 4.02, residual support = 23.4: O HN LEU 40 - HA THR 39 2.31 +/- 0.03 99.644% * 99.1335% (0.57 4.02 23.42) = 99.999% kept HN GLY 101 - HA ILE 103 6.16 +/- 0.11 0.282% * 0.1747% (0.20 0.02 0.02) = 0.000% HN GLY 101 - HA THR 39 8.14 +/- 0.86 0.064% * 0.5288% (0.61 0.02 0.02) = 0.000% HN LEU 40 - HA ILE 103 10.74 +/- 0.44 0.010% * 0.1631% (0.19 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 2535 (7.75, 3.86, 70.88 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 3.65, residual support = 36.3: O HN THR 39 - HB THR 39 2.62 +/- 0.14 99.412% * 98.2326% (0.97 3.65 36.32) = 99.997% kept HN GLU- 36 - HB THR 39 6.27 +/- 0.15 0.554% * 0.5002% (0.90 0.02 0.02) = 0.003% HN LYS+ 102 - HB THR 39 10.58 +/- 1.19 0.029% * 0.4050% (0.73 0.02 0.02) = 0.000% HN TRP 27 - HB THR 39 14.61 +/- 0.54 0.004% * 0.2293% (0.41 0.02 0.02) = 0.000% HD1 TRP 87 - HB THR 39 19.19 +/- 0.56 0.001% * 0.5467% (0.98 0.02 0.02) = 0.000% HN ALA 91 - HB THR 39 25.40 +/- 1.26 0.000% * 0.0861% (0.15 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 2536 (8.88, 3.86, 70.88 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.89, residual support = 23.4: HN LEU 40 - HB THR 39 3.75 +/- 0.10 99.179% * 99.9082% (0.98 3.89 23.42) = 99.999% kept HN GLY 101 - HB THR 39 8.66 +/- 0.97 0.821% * 0.0918% (0.18 0.02 0.02) = 0.001% Distance limit 3.72 A violated in 0 structures by 0.06 A, kept. Peak 2539 (8.16, 1.26, 21.81 ppm): 15 chemical-shift based assignments, quality = 0.596, support = 0.02, residual support = 0.02: HN LEU 71 - QG2 THR 39 2.83 +/- 0.40 99.943% * 9.9077% (0.60 0.02 0.02) = 99.968% kept HN GLU- 114 - QB ALA 91 14.34 +/- 1.67 0.009% * 6.6763% (0.40 0.02 0.02) = 0.006% HN PHE 60 - QG2 THR 39 13.30 +/- 0.49 0.011% * 4.9200% (0.30 0.02 0.02) = 0.006% HN THR 118 - QG2 THR 39 15.11 +/- 0.45 0.005% * 8.1660% (0.49 0.02 0.02) = 0.005% HN GLN 116 - QG2 THR 39 17.01 +/- 0.52 0.003% * 12.0477% (0.72 0.02 0.02) = 0.003% HN GLN 116 - QB ALA 91 15.66 +/- 1.30 0.005% * 5.6891% (0.34 0.02 0.02) = 0.003% HN PHE 60 - QB ALA 91 13.69 +/- 0.38 0.010% * 2.3233% (0.14 0.02 0.02) = 0.002% HN LEU 71 - QG2 THR 23 16.71 +/- 0.53 0.003% * 5.5597% (0.33 0.02 0.02) = 0.002% HN GLU- 114 - QG2 THR 39 19.17 +/- 0.45 0.001% * 14.1381% (0.85 0.02 0.02) = 0.002% HN THR 118 - QB ALA 91 16.43 +/- 1.60 0.004% * 3.8562% (0.23 0.02 0.02) = 0.001% HN PHE 60 - QG2 THR 23 17.28 +/- 0.62 0.003% * 2.7609% (0.17 0.02 0.02) = 0.001% HN LEU 71 - QB ALA 91 19.64 +/- 0.98 0.001% * 4.6786% (0.28 0.02 0.02) = 0.001% HN GLN 116 - QG2 THR 23 23.86 +/- 0.63 0.000% * 6.7605% (0.41 0.02 0.02) = 0.000% HN GLU- 114 - QG2 THR 23 24.61 +/- 0.48 0.000% * 7.9335% (0.48 0.02 0.02) = 0.000% HN THR 118 - QG2 THR 23 23.74 +/- 0.49 0.000% * 4.5823% (0.28 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.01 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 = 3.67, residual support = 23.4: HN LEU 40 - QG2 THR 39 2.27 +/- 0.23 100.000% * 99.4400% (0.66 3.67 23.42) = 100.000% kept HN LEU 40 - QG2 THR 23 19.19 +/- 0.55 0.000% * 0.3041% (0.37 0.02 0.02) = 0.000% HN LEU 40 - QB ALA 91 21.78 +/- 1.21 0.000% * 0.2559% (0.31 0.02 0.02) = 0.000% Distance limit 3.34 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 = 0.591, support = 3.62, residual support = 15.6: O HN ALA 91 - QB ALA 91 2.48 +/- 0.21 88.822% * 58.9729% (0.61 3.62 14.14) = 93.395% kept HN THR 39 - QG2 THR 39 3.64 +/- 0.06 9.806% * 37.7663% (0.38 3.71 36.32) = 6.603% kept HN TRP 27 - QG2 THR 23 5.53 +/- 0.41 1.076% * 0.0522% (0.10 0.02 2.14) = 0.001% HD1 TRP 87 - QB ALA 91 8.63 +/- 0.80 0.053% * 0.4110% (0.76 0.02 0.02) = 0.000% HN GLU- 36 - QG2 THR 39 7.15 +/- 0.18 0.168% * 0.0953% (0.18 0.02 0.02) = 0.000% HN LYS+ 102 - QG2 THR 39 9.67 +/- 0.91 0.034% * 0.0565% (0.11 0.02 0.02) = 0.000% HE3 TRP 87 - QB ALA 91 11.36 +/- 1.63 0.012% * 0.1341% (0.25 0.02 0.02) = 0.000% HN TRP 27 - QG2 THR 39 13.54 +/- 0.49 0.004% * 0.2344% (0.44 0.02 0.02) = 0.000% HN TRP 27 - QB ALA 91 15.67 +/- 0.54 0.002% * 0.4965% (0.92 0.02 0.02) = 0.000% HN ALA 61 - QG2 THR 39 13.15 +/- 0.57 0.004% * 0.1336% (0.25 0.02 0.02) = 0.000% HN ALA 61 - QB ALA 91 15.03 +/- 0.25 0.002% * 0.2830% (0.53 0.02 0.02) = 0.000% HD1 TRP 87 - QG2 THR 23 11.84 +/- 0.80 0.008% * 0.0432% (0.08 0.02 0.02) = 0.000% HD1 TRP 87 - QG2 THR 39 17.05 +/- 0.48 0.001% * 0.1941% (0.36 0.02 0.02) = 0.000% HE3 TRP 87 - QG2 THR 39 16.38 +/- 0.56 0.001% * 0.0633% (0.12 0.02 0.02) = 0.000% HN ALA 91 - QG2 THR 23 14.94 +/- 0.81 0.002% * 0.0343% (0.06 0.02 0.02) = 0.000% HN THR 39 - QB ALA 91 23.43 +/- 1.06 0.000% * 0.4307% (0.80 0.02 0.02) = 0.000% HN LYS+ 102 - QB ALA 91 20.21 +/- 1.80 0.000% * 0.1197% (0.22 0.02 0.02) = 0.000% HN ALA 91 - QG2 THR 39 21.78 +/- 1.07 0.000% * 0.1540% (0.29 0.02 0.02) = 0.000% HN ALA 61 - QG2 THR 23 17.13 +/- 0.62 0.001% * 0.0297% (0.06 0.02 0.02) = 0.000% HN THR 39 - QG2 THR 23 18.40 +/- 0.55 0.001% * 0.0453% (0.08 0.02 0.02) = 0.000% HN GLU- 36 - QG2 THR 23 16.37 +/- 0.65 0.001% * 0.0212% (0.04 0.02 0.02) = 0.000% HE3 TRP 87 - QG2 THR 23 15.09 +/- 0.74 0.002% * 0.0141% (0.03 0.02 0.02) = 0.000% HN GLU- 36 - QB ALA 91 23.63 +/- 0.83 0.000% * 0.2019% (0.38 0.02 0.02) = 0.000% HN LYS+ 102 - QG2 THR 23 20.20 +/- 1.26 0.000% * 0.0126% (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 2.86 +/- 0.82 98.424% * 96.9854% (0.87 3.55 14.19) = 99.992% kept HN THR 46 - QB ALA 91 7.47 +/- 0.67 1.180% * 0.6178% (0.98 0.02 0.02) = 0.008% HN LYS+ 74 - QG2 THR 39 11.47 +/- 0.57 0.057% * 0.2582% (0.41 0.02 0.02) = 0.000% HN LYS+ 74 - QG2 THR 23 9.42 +/- 0.33 0.192% * 0.0575% (0.09 0.02 0.02) = 0.000% HN LYS+ 74 - QB ALA 91 13.90 +/- 0.31 0.019% * 0.5467% (0.87 0.02 0.02) = 0.000% HN THR 46 - QG2 THR 23 10.98 +/- 0.42 0.069% * 0.0649% (0.10 0.02 0.02) = 0.000% HN LYS+ 112 - QB ALA 91 13.31 +/- 1.16 0.015% * 0.2150% (0.34 0.02 0.02) = 0.000% HN THR 46 - QG2 THR 39 16.88 +/- 0.35 0.005% * 0.2917% (0.46 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 39 16.99 +/- 2.66 0.010% * 0.1566% (0.25 0.02 0.02) = 0.000% HN MET 92 - QG2 THR 23 15.90 +/- 1.75 0.015% * 0.0575% (0.09 0.02 0.02) = 0.000% HN MET 92 - QG2 THR 39 21.10 +/- 0.86 0.002% * 0.2582% (0.41 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 23 19.80 +/- 4.46 0.010% * 0.0349% (0.06 0.02 0.02) = 0.000% HN LYS+ 112 - QG2 THR 39 20.52 +/- 0.42 0.002% * 0.1015% (0.16 0.02 0.02) = 0.000% HN MET 11 - QB ALA 91 30.71 +/- 3.51 0.000% * 0.3316% (0.53 0.02 0.02) = 0.000% HN LYS+ 112 - QG2 THR 23 23.97 +/- 0.58 0.001% * 0.0226% (0.04 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.27 A, kept. Peak 2543 (4.39, 0.98, 24.07 ppm): 9 chemical-shift based assignments, quality = 0.696, support = 5.0, residual support = 60.4: HA LEU 40 - QD2 LEU 40 2.27 +/- 0.39 48.942% * 54.0226% (0.61 6.05 99.53) = 53.737% kept HA LYS+ 99 - QD2 LEU 40 2.24 +/- 0.25 51.005% * 44.6282% (0.80 3.78 14.97) = 46.263% kept HA LEU 123 - QD2 LEU 40 8.62 +/- 0.88 0.025% * 0.2920% (0.99 0.02 0.02) = 0.000% HA ASN 35 - QD2 LEU 40 8.17 +/- 0.66 0.024% * 0.2720% (0.92 0.02 0.02) = 0.000% HA ILE 56 - QD2 LEU 40 14.76 +/- 0.69 0.001% * 0.2787% (0.95 0.02 0.02) = 0.000% HA GLU- 15 - QD2 LEU 40 13.40 +/- 1.38 0.001% * 0.1211% (0.41 0.02 0.02) = 0.000% HA PRO 58 - QD2 LEU 40 14.61 +/- 0.47 0.001% * 0.1321% (0.45 0.02 0.02) = 0.000% HA ASP- 113 - QD2 LEU 40 15.63 +/- 0.55 0.001% * 0.1321% (0.45 0.02 0.02) = 0.000% HA SER 13 - QD2 LEU 40 18.14 +/- 1.96 0.000% * 0.1211% (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 = 0.98, support = 4.34, residual support = 98.2: HA LEU 40 - QD1 LEU 40 3.70 +/- 0.42 76.353% * 92.1381% (0.99 4.40 99.53) = 98.406% kept HA LYS+ 99 - QD1 LEU 40 4.64 +/- 0.49 20.037% * 5.6420% (0.31 0.86 14.97) = 1.581% kept HA LEU 123 - QD1 LEU 40 7.41 +/- 1.40 2.797% * 0.2564% (0.61 0.02 0.02) = 0.010% HA ASN 35 - QD1 LEU 40 9.39 +/- 0.67 0.294% * 0.1895% (0.45 0.02 0.02) = 0.001% HA GLU- 15 - QD1 LEU 40 11.70 +/- 1.16 0.103% * 0.3791% (0.90 0.02 0.02) = 0.001% HA PRO 58 - QD1 LEU 40 12.53 +/- 0.42 0.061% * 0.3903% (0.92 0.02 0.02) = 0.000% HA GLN 17 - QD1 LEU 40 10.91 +/- 0.85 0.153% * 0.1305% (0.31 0.02 0.02) = 0.000% HA SER 37 - QD1 LEU 40 10.92 +/- 0.27 0.126% * 0.1305% (0.31 0.02 0.02) = 0.000% HA ILE 56 - QD1 LEU 40 13.16 +/- 0.58 0.044% * 0.2058% (0.49 0.02 0.02) = 0.000% HA SER 13 - QD1 LEU 40 16.65 +/- 1.69 0.012% * 0.3791% (0.90 0.02 0.02) = 0.000% HA THR 46 - QD1 LEU 40 14.82 +/- 0.38 0.020% * 0.1587% (0.38 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.11 A, kept. Peak 2545 (2.77, 0.91, 26.66 ppm): 5 chemical-shift based assignments, quality = 0.684, support = 0.0199, residual support = 0.286: T HB3 HIS 122 - QD1 LEU 40 4.49 +/- 1.30 91.624% * 81.4215% (0.69 10.00 0.02 0.29) = 99.595% kept QE LYS+ 121 - QD1 LEU 40 8.44 +/- 0.86 6.467% * 4.0433% (0.34 1.00 0.02 0.02) = 0.349% QE LYS+ 74 - QD1 LEU 40 10.04 +/- 0.71 1.749% * 2.0759% (0.18 1.00 0.02 0.02) = 0.048% HB3 ASP- 78 - QD1 LEU 40 20.21 +/- 0.68 0.029% * 10.6304% (0.90 1.00 0.02 0.02) = 0.004% QB CYS 50 - QD1 LEU 40 15.92 +/- 0.73 0.131% * 1.8289% (0.15 1.00 0.02 0.02) = 0.003% Distance limit 3.64 A violated in 11 structures by 1.02 A, eliminated. Peak unassigned. Peak 2546 (7.18, 0.91, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.866, support = 0.02, residual support = 0.02: QD PHE 59 - QD1 LEU 40 7.81 +/- 0.27 78.615% * 23.0961% (0.84 0.02 0.02) = 76.051% kept HE21 GLN 30 - QD1 LEU 40 10.45 +/- 1.18 16.944% * 27.6510% (1.00 0.02 0.02) = 19.624% kept HD1 TRP 27 - QD1 LEU 40 13.01 +/- 1.18 4.216% * 23.0961% (0.84 0.02 0.02) = 4.079% kept HH2 TRP 49 - QD1 LEU 40 20.90 +/- 1.05 0.224% * 26.1568% (0.95 0.02 0.02) = 0.246% Distance limit 3.67 A violated in 20 structures by 3.82 A, eliminated. Peak unassigned. Peak 2547 (7.18, 0.98, 24.07 ppm): 4 chemical-shift based assignments, quality = 0.871, support = 0.0199, residual support = 0.0199: QD PHE 59 - QD2 LEU 40 9.26 +/- 0.38 68.444% * 23.0961% (0.84 0.02 0.02) = 65.674% kept HE21 GLN 30 - QD2 LEU 40 11.45 +/- 1.14 21.094% * 27.6510% (1.00 0.02 0.02) = 24.232% kept HD1 TRP 27 - QD2 LEU 40 12.96 +/- 1.02 10.019% * 23.0961% (0.84 0.02 0.02) = 9.613% kept HH2 TRP 49 - QD2 LEU 40 21.61 +/- 0.94 0.443% * 26.1568% (0.95 0.02 0.02) = 0.481% Distance limit 3.49 A violated in 20 structures by 5.20 A, eliminated. Peak unassigned. Peak 2548 (9.01, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 4.16, residual support = 19.1: HN VAL 41 - QD2 LEU 40 2.61 +/- 0.54 100.000% *100.0000% (0.73 4.16 19.09) = 100.000% kept Distance limit 3.03 A violated in 0 structures by 0.03 A, kept. Peak 2549 (9.69, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.65, residual support = 9.83: HN LEU 98 - QD2 LEU 40 2.91 +/- 0.39 100.000% *100.0000% (0.97 4.65 9.83) = 100.000% kept Distance limit 3.45 A violated in 0 structures by 0.01 A, kept. Peak 2550 (8.88, 1.48, 42.31 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 4.95, residual support = 99.5: O HN LEU 40 - HB3 LEU 40 2.62 +/- 0.15 99.763% * 99.8721% (0.98 4.95 99.53) = 100.000% kept HN GLY 101 - HB3 LEU 40 7.72 +/- 1.11 0.235% * 0.0721% (0.18 0.02 0.02) = 0.000% HN LEU 40 - HB3 LEU 115 17.33 +/- 0.65 0.001% * 0.0473% (0.12 0.02 0.02) = 0.000% HN GLY 101 - HB3 LEU 115 19.02 +/- 0.80 0.001% * 0.0085% (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 = 4.73, residual support = 99.5: O HN LEU 40 - HB2 LEU 40 2.28 +/- 0.13 99.929% * 99.9610% (0.76 4.73 99.53) = 100.000% kept HN LEU 40 - HB2 LEU 67 8.66 +/- 1.61 0.071% * 0.0390% (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 = 32.6: QG2 VAL 70 - HB2 LEU 40 2.66 +/- 0.57 85.370% * 99.9538% (0.80 3.99 32.65) = 99.992% kept QG2 VAL 70 - HB2 LEU 67 4.73 +/- 1.64 14.630% * 0.0462% (0.07 0.02 0.40) = 0.008% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 2553 (0.18, 1.48, 42.31 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.99, residual support = 32.7: T QG2 VAL 70 - HB3 LEU 40 2.72 +/- 0.84 99.925% * 99.8828% (0.98 10.00 3.99 32.65) = 100.000% kept T QG2 VAL 70 - HB3 LEU 115 10.64 +/- 0.63 0.075% * 0.1172% (0.12 10.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.03 A, kept. Peak 2554 (4.37, 1.46, 26.98 ppm): 21 chemical-shift based assignments, quality = 0.22, support = 4.98, residual support = 93.8: O T HA LEU 40 - HG LEU 40 3.15 +/- 0.36 69.775% * 59.1279% (0.18 10.00 5.25 99.53) = 93.340% kept HA LYS+ 99 - HG LEU 40 4.32 +/- 0.49 10.899% * 23.5364% (0.98 1.00 1.42 14.97) = 5.803% kept HA ASP- 113 - HG LEU 115 5.83 +/- 1.02 3.435% * 10.3460% (0.53 1.00 1.15 0.02) = 0.804% HA ILE 56 - HG LEU 115 5.20 +/- 1.20 10.216% * 0.1696% (0.50 1.00 0.02 0.02) = 0.039% HA PHE 59 - HG LEU 115 5.11 +/- 0.77 5.275% * 0.0667% (0.20 1.00 0.02 17.09) = 0.008% T HA ASN 35 - HG LEU 40 10.08 +/- 0.73 0.067% * 3.0279% (0.90 10.00 0.02 0.02) = 0.005% HA LEU 123 - HG LEU 40 9.94 +/- 0.83 0.096% * 0.2580% (0.76 1.00 0.02 0.02) = 0.001% HA LYS+ 99 - HG LEU 73 11.09 +/- 0.62 0.043% * 0.0617% (0.18 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG LEU 115 13.37 +/- 0.65 0.015% * 0.1494% (0.44 1.00 0.02 0.02) = 0.000% HA ASN 35 - HG LEU 73 11.45 +/- 0.30 0.035% * 0.0565% (0.17 1.00 0.02 0.02) = 0.000% HA PHE 59 - HG LEU 40 13.21 +/- 0.51 0.017% * 0.1152% (0.34 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG LEU 73 9.66 +/- 0.57 0.099% * 0.0110% (0.03 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG LEU 40 17.05 +/- 0.92 0.004% * 0.2929% (0.87 1.00 0.02 0.02) = 0.000% T HA LEU 40 - HG LEU 115 18.24 +/- 0.79 0.002% * 0.3423% (0.10 10.00 0.02 0.02) = 0.000% T HA ASN 35 - HG LEU 115 24.69 +/- 1.06 0.000% * 1.7530% (0.52 10.00 0.02 0.02) = 0.000% HA ASP- 113 - HG LEU 40 18.80 +/- 0.44 0.002% * 0.3117% (0.92 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG LEU 115 18.79 +/- 0.82 0.002% * 0.1916% (0.57 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG LEU 73 16.08 +/- 0.95 0.005% * 0.0546% (0.16 1.00 0.02 0.02) = 0.000% HA PHE 59 - HG LEU 73 14.06 +/- 0.56 0.010% * 0.0215% (0.06 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG LEU 73 16.78 +/- 0.96 0.003% * 0.0481% (0.14 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG LEU 73 22.37 +/- 0.66 0.001% * 0.0581% (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 = 3.99, residual support = 32.7: T QG2 VAL 70 - HG LEU 40 2.78 +/- 0.59 98.944% * 99.2404% (0.98 10.00 3.99 32.65) = 99.998% kept T QG2 VAL 70 - HG LEU 73 6.51 +/- 0.21 1.021% * 0.1850% (0.18 10.00 0.02 0.02) = 0.002% T QG2 VAL 70 - HG LEU 115 11.86 +/- 0.81 0.035% * 0.5746% (0.57 10.00 0.02 0.02) = 0.000% Distance limit 3.33 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 = 32.7: QG2 VAL 70 - QD1 LEU 40 1.68 +/- 0.10 100.000% *100.0000% (0.80 3.47 32.65) = 100.000% kept Distance limit 2.81 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 = 4.48, residual support = 32.7: QG2 VAL 70 - QD2 LEU 40 3.48 +/- 0.19 100.000% *100.0000% (0.53 4.48 32.65) = 100.000% kept Distance limit 3.11 A violated in 0 structures by 0.37 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 10.77 +/- 0.87 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 2.52 A violated in 20 structures by 8.24 A, eliminated. Peak unassigned. Peak 2560 (1.47, 0.98, 24.07 ppm): 9 chemical-shift based assignments, quality = 0.681, support = 4.25, residual support = 99.5: O T HG LEU 40 - QD2 LEU 40 2.11 +/- 0.01 70.980% * 70.4593% (0.65 10.00 4.02 99.53) = 86.230% kept O HB3 LEU 40 - QD2 LEU 40 2.60 +/- 0.47 28.890% * 27.6429% (0.90 1.00 5.66 99.53) = 13.769% kept T HG LEU 73 - QD2 LEU 40 8.79 +/- 0.72 0.017% * 0.2155% (0.20 10.00 0.02 0.02) = 0.000% HG LEU 67 - QD2 LEU 40 8.67 +/- 1.98 0.039% * 0.0832% (0.76 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD2 LEU 40 7.52 +/- 1.07 0.059% * 0.0303% (0.28 1.00 0.02 0.02) = 0.000% T HG LEU 115 - QD2 LEU 40 13.15 +/- 0.70 0.001% * 1.0868% (1.00 10.00 0.02 0.02) = 0.000% QB ALA 120 - QD2 LEU 40 9.36 +/- 0.48 0.010% * 0.1087% (1.00 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD2 LEU 40 13.28 +/- 0.74 0.001% * 0.3028% (0.28 10.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD2 LEU 40 11.72 +/- 0.63 0.003% * 0.0705% (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 = 0.253, support = 2.4, residual support = 15.0: T HB2 LYS+ 99 - QD2 LEU 40 2.73 +/- 0.66 49.999% * 55.3730% (0.28 10.00 2.57 14.97) = 55.547% kept T HB3 LYS+ 99 - QD2 LEU 40 2.76 +/- 0.78 49.970% * 44.3392% (0.22 10.00 2.19 14.97) = 44.453% kept HB VAL 43 - QD2 LEU 40 8.60 +/- 0.78 0.028% * 0.0747% (0.38 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QD2 LEU 40 12.11 +/- 0.44 0.002% * 0.0307% (0.15 1.00 0.02 0.02) = 0.000% HB ILE 89 - QD2 LEU 40 16.05 +/- 0.63 0.000% * 0.1208% (0.61 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD2 LEU 40 19.87 +/- 0.81 0.000% * 0.0615% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.94 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 = 0.305, support = 0.0199, residual support = 0.281: HB2 HIS 122 - QD2 LEU 40 4.88 +/- 1.04 96.391% * 19.5836% (0.31 0.02 0.29) = 97.627% kept HA LEU 63 - QD2 LEU 40 9.15 +/- 0.38 3.371% * 11.1120% (0.18 0.02 0.02) = 1.937% kept HA LYS+ 112 - QD2 LEU 40 14.80 +/- 0.51 0.190% * 35.9222% (0.57 0.02 0.02) = 0.353% HB2 HIS 22 - QD2 LEU 40 19.02 +/- 0.58 0.048% * 33.3822% (0.53 0.02 0.02) = 0.083% Distance limit 3.45 A violated in 15 structures by 1.42 A, eliminated. Peak unassigned. Peak 2563 (3.02, 0.98, 24.07 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 4.44, residual support = 15.0: QE LYS+ 99 - QD2 LEU 40 2.48 +/- 0.71 99.759% * 98.7537% (0.69 4.44 14.97) = 99.998% kept QE LYS+ 102 - QD2 LEU 40 8.15 +/- 0.52 0.171% * 0.6481% (1.00 0.02 0.02) = 0.001% QE LYS+ 38 - QD2 LEU 40 9.79 +/- 0.44 0.070% * 0.5983% (0.92 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 2564 (2.37, 0.98, 24.07 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 1.17, residual support = 1.48: T HB3 PHE 97 - QD2 LEU 40 3.56 +/- 0.45 95.797% * 99.3287% (0.84 10.00 1.17 1.48) = 99.991% kept HB2 GLU- 100 - QD2 LEU 40 6.38 +/- 0.45 4.029% * 0.2016% (0.99 1.00 0.02 0.02) = 0.009% QG GLN 32 - QD2 LEU 40 11.51 +/- 0.75 0.111% * 0.0694% (0.34 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - QD2 LEU 40 14.02 +/- 0.54 0.033% * 0.1924% (0.95 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - QD2 LEU 40 15.20 +/- 0.62 0.021% * 0.0763% (0.38 1.00 0.02 0.02) = 0.000% QG GLU- 79 - QD2 LEU 40 17.65 +/- 0.70 0.008% * 0.1316% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.04 A, kept. Peak 2565 (1.95, 0.91, 26.66 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 4.44, residual support = 99.5: O T HB2 LEU 40 - QD1 LEU 40 2.48 +/- 0.50 98.226% * 99.2435% (0.84 10.00 4.44 99.53) = 99.992% kept T HB2 LEU 67 - QD1 LEU 40 6.33 +/- 1.93 1.545% * 0.4885% (0.41 10.00 0.02 0.02) = 0.008% HB3 MET 96 - QD1 LEU 40 8.47 +/- 0.58 0.163% * 0.0533% (0.45 1.00 0.02 0.02) = 0.000% HB VAL 18 - QD1 LEU 40 9.90 +/- 1.34 0.061% * 0.0816% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - QD1 LEU 40 15.11 +/- 1.57 0.005% * 0.0235% (0.20 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD1 LEU 40 19.02 +/- 0.54 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 = 5.44, residual support = 99.5: O HB2 LEU 40 - QD2 LEU 40 2.91 +/- 0.34 99.557% * 88.6556% (0.34 1.00 5.44 99.53) = 99.962% kept T HB2 LEU 67 - QD2 LEU 40 8.40 +/- 1.95 0.391% * 8.5654% (0.90 10.00 0.02 0.02) = 0.038% HB VAL 18 - QD2 LEU 40 11.97 +/- 1.15 0.028% * 0.9551% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QD2 LEU 40 12.74 +/- 0.81 0.020% * 0.5025% (0.53 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QD2 LEU 40 16.59 +/- 0.42 0.004% * 0.4649% (0.49 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD2 LEU 40 20.66 +/- 0.63 0.001% * 0.8565% (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 = 0.83, support = 3.76, residual support = 99.5: O T HB3 LEU 40 - QD1 LEU 40 2.47 +/- 0.27 29.833% * 85.2080% (0.90 10.00 3.57 99.53) = 73.398% kept O HG LEU 40 - QD1 LEU 40 2.10 +/- 0.01 69.836% * 13.1901% (0.65 1.00 4.29 99.53) = 26.597% kept T HG LEU 67 - QD1 LEU 40 6.88 +/- 1.85 0.259% * 0.7261% (0.76 10.00 0.02 0.02) = 0.005% T HB3 LEU 115 - QD1 LEU 40 10.49 +/- 0.58 0.005% * 0.6146% (0.65 10.00 0.02 0.02) = 0.000% QB ALA 120 - QD1 LEU 40 8.60 +/- 0.76 0.017% * 0.0948% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 73 - QD1 LEU 40 7.71 +/- 0.76 0.035% * 0.0188% (0.20 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 LEU 40 9.72 +/- 1.12 0.009% * 0.0264% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 115 - QD1 LEU 40 11.82 +/- 0.78 0.002% * 0.0948% (1.00 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD1 LEU 40 11.65 +/- 0.67 0.003% * 0.0264% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.56 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 = 4.4, residual support = 98.6: O T QD1 LEU 40 - HB2 LEU 40 2.48 +/- 0.50 63.923% * 98.0056% (1.00 10.00 4.44 99.53) = 99.016% kept O QD2 LEU 67 - HB2 LEU 67 2.85 +/- 0.45 35.019% * 1.7760% (0.08 1.00 4.38 59.66) = 0.983% T QD1 LEU 40 - HB2 LEU 67 6.33 +/- 1.93 0.900% * 0.0903% (0.09 10.00 0.02 0.02) = 0.001% QD2 LEU 67 - HB2 LEU 40 7.19 +/- 1.23 0.157% * 0.0879% (0.90 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB2 LEU 40 16.67 +/- 0.45 0.001% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB2 LEU 67 17.94 +/- 1.28 0.001% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.09 A, kept. Peak 2569 (0.91, 1.48, 42.31 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.57, residual support = 99.5: O T QD1 LEU 40 - HB3 LEU 40 2.47 +/- 0.27 99.592% * 99.7412% (1.00 10.00 3.57 99.53) = 100.000% kept QD2 LEU 67 - HB3 LEU 40 7.38 +/- 1.28 0.301% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% T QD1 LEU 40 - HB3 LEU 115 10.49 +/- 0.58 0.022% * 0.1170% (0.12 10.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB3 LEU 115 8.45 +/- 0.27 0.077% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% QD2 LEU 67 - HB3 LEU 115 12.56 +/- 1.76 0.008% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB3 LEU 40 16.37 +/- 0.37 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 = 4.02, residual support = 99.5: O T QD2 LEU 40 - HG LEU 40 2.11 +/- 0.01 94.338% * 96.1741% (0.87 10.00 4.02 99.53) = 99.994% kept T QD1 LEU 67 - HG LEU 40 6.79 +/- 1.99 0.521% * 0.9261% (0.84 10.00 0.02 0.02) = 0.005% QD1 ILE 119 - HG LEU 115 4.21 +/- 0.77 3.944% * 0.0112% (0.10 1.00 0.02 8.09) = 0.000% T QD1 LEU 67 - HG LEU 73 9.18 +/- 1.32 0.025% * 0.1727% (0.16 10.00 0.02 0.02) = 0.000% T QD2 LEU 40 - HG LEU 73 8.79 +/- 0.72 0.022% * 0.1793% (0.16 10.00 0.02 0.02) = 0.000% QD2 LEU 71 - HG LEU 73 4.77 +/- 0.60 0.994% * 0.0036% (0.03 1.00 0.02 0.02) = 0.000% T QD1 LEU 67 - HG LEU 115 11.74 +/- 2.41 0.006% * 0.5362% (0.48 10.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG LEU 40 8.50 +/- 0.47 0.024% * 0.0805% (0.73 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HG LEU 40 7.53 +/- 0.64 0.052% * 0.0194% (0.18 1.00 0.02 0.02) = 0.000% T QD2 LEU 40 - HG LEU 115 13.15 +/- 0.70 0.002% * 0.5568% (0.50 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 74 - HG LEU 115 14.68 +/- 1.96 0.002% * 0.3893% (0.35 10.00 0.02 0.02) = 0.000% HB VAL 75 - HG LEU 73 8.06 +/- 0.56 0.034% * 0.0179% (0.16 1.00 0.02 0.30) = 0.000% T HG3 LYS+ 74 - HG LEU 40 16.21 +/- 1.67 0.001% * 0.6725% (0.61 10.00 0.02 0.02) = 0.000% QD1 ILE 119 - HG LEU 40 9.84 +/- 1.01 0.013% * 0.0194% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG LEU 73 9.32 +/- 0.51 0.014% * 0.0125% (0.11 1.00 0.02 41.69) = 0.000% HB VAL 75 - HG LEU 40 14.96 +/- 1.45 0.001% * 0.0962% (0.87 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG LEU 115 13.34 +/- 0.48 0.002% * 0.0466% (0.42 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG LEU 73 12.40 +/- 0.52 0.002% * 0.0150% (0.14 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG LEU 115 16.46 +/- 1.29 0.000% * 0.0557% (0.50 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - HG LEU 73 11.93 +/- 0.83 0.003% * 0.0036% (0.03 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HG LEU 115 16.68 +/- 0.90 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 = 0.865, support = 3.75, residual support = 71.4: O T QG2 VAL 41 - QG1 VAL 41 2.09 +/- 0.03 86.823% * 95.5192% (0.87 10.00 3.76 71.66) = 99.698% kept QD2 LEU 98 - QG1 VAL 41 3.04 +/- 0.37 12.418% * 2.0117% (0.69 1.00 0.53 30.92) = 0.300% T QD1 LEU 73 - QG1 VAL 41 5.86 +/- 0.52 0.209% * 0.3399% (0.31 10.00 0.02 0.02) = 0.001% T QD1 LEU 63 - QG2 VAL 18 6.12 +/- 0.47 0.158% * 0.2597% (0.24 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - QG2 VAL 18 7.17 +/- 0.34 0.056% * 0.2597% (0.24 10.00 0.02 0.02) = 0.000% T QG2 VAL 41 - QG2 VAL 18 9.49 +/- 0.35 0.010% * 0.7300% (0.66 10.00 0.02 0.02) = 0.000% T QD2 LEU 98 - QD2 LEU 104 6.16 +/- 0.32 0.137% * 0.0406% (0.04 10.00 0.02 7.77) = 0.000% QD2 LEU 63 - QG2 VAL 18 7.01 +/- 0.60 0.072% * 0.0755% (0.69 1.00 0.02 0.02) = 0.000% T QD1 LEU 63 - QG1 VAL 41 8.85 +/- 0.43 0.016% * 0.3399% (0.31 10.00 0.02 0.02) = 0.000% T QG2 VAL 41 - QD2 LEU 104 7.39 +/- 0.39 0.047% * 0.0513% (0.05 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - QG1 VAL 41 9.18 +/- 0.79 0.014% * 0.0988% (0.90 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - QG2 VAL 18 10.26 +/- 0.92 0.007% * 0.0578% (0.52 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - QG1 VAL 41 11.63 +/- 0.96 0.003% * 0.0756% (0.69 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - QG2 VAL 18 11.10 +/- 0.54 0.004% * 0.0578% (0.52 1.00 0.02 0.02) = 0.000% T QD1 LEU 63 - QD2 LEU 104 9.40 +/- 0.25 0.010% * 0.0183% (0.02 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - QD2 LEU 104 11.10 +/- 0.44 0.004% * 0.0183% (0.02 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - QD2 LEU 104 9.30 +/- 0.90 0.013% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% T QD1 LEU 80 - QD2 LEU 104 15.99 +/- 0.95 0.000% * 0.0406% (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 = 1.45, residual support = 9.37: QB ALA 34 - QG2 VAL 41 2.51 +/- 0.46 99.684% * 83.6931% (0.18 1.45 9.37) = 99.992% kept HG2 LYS+ 99 - QG2 VAL 41 7.62 +/- 0.48 0.199% * 1.3030% (0.20 0.02 0.02) = 0.003% QG2 THR 77 - QG2 VAL 41 11.05 +/- 0.47 0.026% * 6.2282% (0.95 0.02 0.02) = 0.002% HG2 LYS+ 38 - QG2 VAL 41 8.87 +/- 0.50 0.065% * 1.8306% (0.28 0.02 0.02) = 0.001% QG2 THR 23 - QG2 VAL 41 11.75 +/- 0.49 0.015% * 2.9518% (0.45 0.02 0.02) = 0.001% QB ALA 88 - QG2 VAL 41 12.83 +/- 0.59 0.010% * 3.9934% (0.61 0.02 0.02) = 0.001% 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 = 0.341, support = 2.91, residual support = 30.9: T QB LEU 98 - QG2 VAL 41 3.30 +/- 0.12 85.845% * 95.8151% (0.34 10.00 2.91 30.92) = 99.983% kept HG LEU 73 - QG2 VAL 41 4.76 +/- 0.65 13.354% * 0.0867% (0.31 1.00 0.02 0.02) = 0.014% T HB2 LEU 80 - QG2 VAL 41 11.55 +/- 0.66 0.051% * 2.2492% (0.80 10.00 0.02 0.02) = 0.001% HG12 ILE 19 - QG2 VAL 41 9.82 +/- 0.96 0.151% * 0.2803% (1.00 1.00 0.02 0.02) = 0.001% HG LEU 80 - QG2 VAL 41 10.52 +/- 0.89 0.095% * 0.2711% (0.97 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QG2 VAL 41 10.92 +/- 1.14 0.082% * 0.1929% (0.69 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QG2 VAL 41 8.98 +/- 0.59 0.233% * 0.0625% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QG2 VAL 41 10.80 +/- 0.54 0.074% * 0.1704% (0.61 1.00 0.02 0.02) = 0.000% QB ALA 61 - QG2 VAL 41 12.06 +/- 0.38 0.037% * 0.2346% (0.84 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QG2 VAL 41 13.39 +/- 1.36 0.024% * 0.1817% (0.65 1.00 0.02 0.02) = 0.000% QB ALA 110 - QG2 VAL 41 14.01 +/- 0.53 0.015% * 0.2753% (0.98 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QG2 VAL 41 13.26 +/- 0.54 0.021% * 0.1367% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 12 - QG2 VAL 41 15.43 +/- 2.33 0.019% * 0.0433% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.27 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 10.86 +/- 0.52 100.000% *100.0000% (0.53 0.02 0.02) = 100.000% kept Distance limit 2.91 A violated in 20 structures by 7.95 A, eliminated. Peak unassigned. Peak 2575 (9.01, 1.84, 34.57 ppm): 1 chemical-shift based assignment, quality = 0.472, support = 4.3, residual support = 71.7: O HN VAL 41 - HB VAL 41 2.94 +/- 0.26 100.000% *100.0000% (0.47 4.30 71.66) = 100.000% kept Distance limit 3.35 A violated in 0 structures by 0.02 A, kept. Peak 2577 (9.70, 0.76, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 2.9, residual support = 30.9: HN LEU 98 - QG1 VAL 41 3.81 +/- 0.20 90.802% * 99.4387% (0.98 2.90 30.92) = 99.996% kept HN LEU 98 - QD2 LEU 104 5.68 +/- 0.31 9.078% * 0.0369% (0.05 0.02 7.77) = 0.004% HN LEU 98 - QG2 VAL 18 11.76 +/- 0.62 0.120% * 0.5245% (0.75 0.02 0.02) = 0.001% Distance limit 3.63 A violated in 0 structures by 0.21 A, kept. Peak 2578 (7.28, 1.84, 34.57 ppm): 4 chemical-shift based assignments, quality = 0.531, support = 0.02, residual support = 0.02: QD PHE 60 - HB VAL 41 10.61 +/- 0.67 41.298% * 34.1212% (0.66 0.02 0.02) = 63.762% kept QE PHE 59 - HB VAL 41 10.15 +/- 0.50 53.006% * 12.0603% (0.23 0.02 0.02) = 28.926% kept HN LYS+ 66 - HB VAL 41 15.35 +/- 0.32 4.431% * 29.5320% (0.57 0.02 0.02) = 5.921% kept HN LYS+ 81 - HB VAL 41 19.00 +/- 0.72 1.266% * 24.2865% (0.47 0.02 0.02) = 1.391% kept Distance limit 3.57 A violated in 20 structures by 5.54 A, eliminated. Peak unassigned. Peak 2579 (8.94, 4.88, 60.22 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 4.91, residual support = 19.9: O HN VAL 42 - HA VAL 41 2.19 +/- 0.00 99.839% * 99.2192% (0.98 4.91 19.94) = 99.999% kept HN LEU 73 - HA VAL 41 6.69 +/- 0.58 0.143% * 0.4038% (0.98 0.02 0.02) = 0.001% HN ILE 19 - HA VAL 41 9.57 +/- 0.57 0.015% * 0.2498% (0.61 0.02 0.02) = 0.000% HN LYS+ 106 - HA VAL 41 12.82 +/- 0.26 0.002% * 0.1271% (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 = 5.08, residual support = 41.6: O HN VAL 43 - HA VAL 42 2.22 +/- 0.02 100.000% * 99.9075% (0.90 5.08 41.58) = 100.000% kept HN VAL 43 - HA PHE 55 17.28 +/- 0.71 0.000% * 0.0925% (0.21 0.02 0.02) = 0.000% Distance limit 2.68 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 = 0.345, support = 0.0199, residual support = 0.0199: QD2 LEU 31 - QG2 VAL 41 2.69 +/- 0.81 99.295% * 16.0745% (0.34 0.02 0.02) = 98.265% kept QG2 VAL 83 - QG2 VAL 41 7.92 +/- 0.67 0.518% * 37.7342% (0.80 0.02 0.02) = 1.203% kept QD1 ILE 89 - QG2 VAL 41 9.31 +/- 0.81 0.187% * 46.1912% (0.98 0.02 0.02) = 0.532% Distance limit 2.90 A violated in 2 structures by 0.25 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 = 0.709, support = 0.0194, residual support = 15.4: T HB VAL 41 - HB VAL 42 6.09 +/- 0.21 12.056% * 26.8420% (0.84 10.00 0.02 19.94) = 72.087% kept HB2 LEU 71 - HB VAL 42 4.39 +/- 0.24 82.700% * 1.3538% (0.42 1.00 0.02 4.30) = 24.940% kept T QB LYS+ 102 - HB VAL 42 11.76 +/- 0.78 0.243% * 17.9927% (0.56 10.00 0.02 0.02) = 0.974% QB LYS+ 66 - HB VAL 42 9.20 +/- 0.42 1.030% * 2.7752% (0.87 1.00 0.02 0.02) = 0.637% HB3 PRO 52 - HB2 LYS+ 112 8.62 +/- 1.00 1.914% * 1.1905% (0.37 1.00 0.02 0.02) = 0.508% HG2 PRO 93 - HB2 LYS+ 112 9.56 +/- 0.42 0.823% * 1.7026% (0.53 1.00 0.02 0.02) = 0.312% HG12 ILE 103 - HB VAL 42 10.81 +/- 0.61 0.448% * 2.4126% (0.75 1.00 0.02 0.02) = 0.241% QB LYS+ 65 - HB VAL 42 10.79 +/- 0.31 0.399% * 1.4633% (0.46 1.00 0.02 0.02) = 0.130% HG LEU 123 - HB VAL 42 12.95 +/- 1.06 0.145% * 1.6870% (0.53 1.00 0.02 0.02) = 0.054% QB LYS+ 66 - HB2 LYS+ 112 14.97 +/- 0.78 0.057% * 1.9585% (0.61 1.00 0.02 0.02) = 0.025% HG2 PRO 93 - HB VAL 42 15.65 +/- 0.66 0.044% * 2.4126% (0.75 1.00 0.02 0.02) = 0.024% T HB VAL 41 - HB2 LYS+ 112 22.51 +/- 0.78 0.005% * 18.9430% (0.59 10.00 0.02 0.02) = 0.020% HG LEU 123 - HB2 LYS+ 112 15.06 +/- 0.77 0.053% * 1.1905% (0.37 1.00 0.02 0.02) = 0.014% T QB LYS+ 102 - HB2 LYS+ 112 22.54 +/- 0.58 0.005% * 12.6979% (0.40 10.00 0.02 0.02) = 0.013% QB LYS+ 65 - HB2 LYS+ 112 15.26 +/- 0.71 0.050% * 1.0327% (0.32 1.00 0.02 0.02) = 0.012% HB3 PRO 52 - HB VAL 42 18.59 +/- 1.21 0.017% * 1.6870% (0.53 1.00 0.02 0.02) = 0.006% HG12 ILE 103 - HB2 LYS+ 112 21.82 +/- 0.61 0.006% * 1.7026% (0.53 1.00 0.02 0.02) = 0.002% HB2 LEU 71 - HB2 LYS+ 112 22.77 +/- 0.58 0.004% * 0.9554% (0.30 1.00 0.02 0.02) = 0.001% Distance limit 3.19 A violated in 20 structures by 1.10 A, eliminated. Peak unassigned. Peak 2584 (8.96, 0.15, 20.83 ppm): 4 chemical-shift based assignments, quality = 0.641, support = 5.09, residual support = 79.5: HN VAL 42 - QG2 VAL 42 3.05 +/- 0.26 83.303% * 71.5206% (0.64 5.32 85.23) = 92.966% kept HN LEU 73 - QG2 VAL 42 4.88 +/- 1.23 16.009% * 28.1515% (0.64 2.09 3.09) = 7.032% kept HN LYS+ 106 - QG2 VAL 42 8.19 +/- 0.74 0.351% * 0.2690% (0.64 0.02 0.02) = 0.001% HN ILE 19 - QG2 VAL 42 7.73 +/- 1.04 0.337% * 0.0588% (0.14 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.02 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 3.79 +/- 0.24 100.000% *100.0000% (0.72 5.15 41.58) = 100.000% kept Distance limit 3.73 A violated in 0 structures by 0.13 A, kept. Peak 2586 (4.44, 0.37, 21.48 ppm): 14 chemical-shift based assignments, quality = 0.96, support = 3.98, residual support = 84.8: O T HA VAL 42 - QG1 VAL 42 2.44 +/- 0.21 90.401% * 91.4971% (0.97 10.00 4.00 85.23) = 99.513% kept HA THR 46 - QB ALA 47 3.76 +/- 0.04 7.412% * 5.4502% (0.44 1.00 2.62 12.66) = 0.486% HA GLN 90 - QB ALA 47 5.34 +/- 1.18 2.051% * 0.0297% (0.31 1.00 0.02 0.02) = 0.001% T HA GLN 17 - QG1 VAL 42 9.22 +/- 0.75 0.043% * 0.5550% (0.59 10.00 0.02 0.02) = 0.000% T HA PHE 55 - QB ALA 47 11.50 +/- 0.92 0.011% * 0.4473% (0.47 10.00 0.02 0.02) = 0.000% T HA PHE 55 - QG1 VAL 42 13.12 +/- 0.65 0.004% * 0.5180% (0.55 10.00 0.02 0.02) = 0.000% T HA VAL 42 - QB ALA 47 14.72 +/- 0.16 0.002% * 0.7902% (0.83 10.00 0.02 0.02) = 0.000% HA THR 46 - QG1 VAL 42 10.41 +/- 0.54 0.018% * 0.0481% (0.51 1.00 0.02 0.02) = 0.000% HA ALA 110 - QB ALA 47 9.40 +/- 0.68 0.035% * 0.0220% (0.23 1.00 0.02 0.02) = 0.000% HA ALA 110 - QG1 VAL 42 10.25 +/- 0.28 0.018% * 0.0254% (0.27 1.00 0.02 0.02) = 0.000% T HA GLN 17 - QB ALA 47 17.85 +/- 0.78 0.001% * 0.4793% (0.51 10.00 0.02 0.02) = 0.000% HA SER 37 - QG1 VAL 42 13.55 +/- 0.29 0.003% * 0.0555% (0.59 1.00 0.02 0.02) = 0.000% HA GLN 90 - QG1 VAL 42 15.19 +/- 0.67 0.002% * 0.0343% (0.36 1.00 0.02 0.02) = 0.000% HA SER 37 - QB ALA 47 25.78 +/- 0.28 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 = 0.857, support = 1.79, residual support = 5.01: QD PHE 60 - QG1 VAL 42 3.74 +/- 0.67 32.736% * 90.0347% (0.93 1.99 5.71) = 87.616% kept QE PHE 59 - QG1 VAL 42 3.17 +/- 0.26 66.711% * 6.2392% (0.33 0.39 0.02) = 12.373% kept HN LYS+ 66 - QG1 VAL 42 7.91 +/- 0.33 0.292% * 0.7850% (0.81 0.02 0.02) = 0.007% HN LYS+ 81 - QB ALA 47 8.84 +/- 0.50 0.160% * 0.5575% (0.57 0.02 0.02) = 0.003% QD PHE 60 - QB ALA 47 10.24 +/- 0.56 0.065% * 0.7833% (0.80 0.02 0.02) = 0.002% QE PHE 59 - QB ALA 47 11.62 +/- 0.40 0.029% * 0.2768% (0.28 0.02 0.02) = 0.000% HN LYS+ 81 - QG1 VAL 42 15.46 +/- 0.65 0.005% * 0.6456% (0.66 0.02 0.02) = 0.000% HN LYS+ 66 - QB ALA 47 18.76 +/- 0.67 0.002% * 0.6779% (0.70 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.09 A, kept. Peak 2588 (8.96, 0.37, 21.48 ppm): 8 chemical-shift based assignments, quality = 0.773, support = 4.36, residual support = 63.5: HN VAL 42 - QG1 VAL 42 3.70 +/- 0.09 42.807% * 77.4220% (0.77 5.39 85.23) = 73.538% kept HN LEU 73 - QG1 VAL 42 3.64 +/- 0.88 55.643% * 21.4289% (0.77 1.49 3.09) = 26.457% kept HN LYS+ 106 - QG1 VAL 42 8.13 +/- 0.56 0.558% * 0.2874% (0.77 0.02 0.02) = 0.004% HN ILE 19 - QG1 VAL 42 6.91 +/- 0.84 0.943% * 0.0629% (0.17 0.02 0.02) = 0.001% HN LEU 73 - QB ALA 47 13.15 +/- 0.41 0.023% * 0.2482% (0.67 0.02 0.02) = 0.000% HN LYS+ 106 - QB ALA 47 15.79 +/- 0.32 0.007% * 0.2482% (0.67 0.02 0.02) = 0.000% HN VAL 42 - QB ALA 47 15.90 +/- 0.17 0.007% * 0.2482% (0.67 0.02 0.02) = 0.000% HN ILE 19 - QB ALA 47 14.78 +/- 0.49 0.011% * 0.0543% (0.15 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.02 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 2.82 +/- 0.40 99.965% * 99.3968% (0.40 5.15 41.58) = 100.000% kept HN VAL 43 - QB ALA 47 13.00 +/- 0.16 0.014% * 0.3333% (0.34 0.02 0.02) = 0.000% HN VAL 24 - QB ALA 47 13.25 +/- 0.47 0.014% * 0.1251% (0.13 0.02 0.02) = 0.000% HN VAL 24 - QG1 VAL 42 14.41 +/- 0.57 0.007% * 0.1448% (0.15 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.03 A, kept. Peak 2590 (9.40, 0.37, 21.48 ppm): 2 chemical-shift based assignments, quality = 0.431, support = 0.0199, residual support = 0.0199: HN LEU 104 - QG1 VAL 42 7.59 +/- 0.70 99.472% * 53.6601% (0.43 0.02 0.02) = 99.543% kept HN LEU 104 - QB ALA 47 18.52 +/- 0.31 0.528% * 46.3399% (0.37 0.02 0.02) = 0.457% Distance limit 3.65 A violated in 20 structures by 3.94 A, eliminated. Peak unassigned. Peak 2591 (6.65, 0.37, 21.60 ppm): 6 chemical-shift based assignments, quality = 0.292, support = 3.8, residual support = 15.0: HN TRP 49 - QB ALA 47 2.48 +/- 0.24 99.860% * 95.1441% (0.29 3.80 14.99) = 99.999% kept HE22 GLN 30 - QG1 VAL 42 8.50 +/- 1.09 0.093% * 0.9021% (0.53 0.02 0.02) = 0.001% HD22 ASN 69 - QG1 VAL 42 9.34 +/- 0.60 0.043% * 1.0377% (0.61 0.02 0.02) = 0.000% HE22 GLN 30 - QB ALA 47 15.58 +/- 0.86 0.002% * 1.1778% (0.69 0.02 0.02) = 0.000% HN TRP 49 - QG1 VAL 42 16.11 +/- 0.50 0.002% * 0.3834% (0.22 0.02 0.02) = 0.000% HD22 ASN 69 - QB ALA 47 23.13 +/- 0.61 0.000% * 1.3548% (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 = 0.394, support = 2.34, residual support = 10.6: O HN ALA 47 - QB ALA 47 2.51 +/- 0.06 97.011% * 62.6253% (0.39 2.36 10.77) = 98.298% kept QD PHE 95 - QG1 VAL 42 4.58 +/- 0.29 2.942% * 35.7251% (0.70 0.75 0.02) = 1.701% kept QD PHE 95 - QB ALA 47 9.27 +/- 0.31 0.039% * 1.2438% (0.91 0.02 0.02) = 0.001% HN ALA 47 - QG1 VAL 42 12.35 +/- 0.52 0.007% * 0.4058% (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 = 0.593, support = 3.08, residual support = 25.8: HB VAL 42 - QG1 VAL 43 4.96 +/- 0.18 10.294% * 62.9592% (0.62 1.00 4.67 41.58) = 59.630% kept HG LEU 98 - QG1 VAL 43 3.67 +/- 0.87 75.482% * 4.7422% (0.58 1.00 0.37 0.32) = 32.935% kept HB3 ASP- 44 - QG1 VAL 43 6.70 +/- 0.29 1.868% * 26.6622% (0.34 1.00 3.62 15.33) = 4.582% kept T HB3 LEU 73 - QG1 VAL 43 5.70 +/- 0.87 10.152% * 2.9984% (0.69 10.00 0.02 8.24) = 2.801% kept HG3 LYS+ 106 - QG1 VAL 43 7.98 +/- 0.96 0.752% * 0.3711% (0.85 1.00 0.02 0.02) = 0.026% QB ALA 84 - QG1 VAL 43 8.87 +/- 0.31 0.324% * 0.2998% (0.69 1.00 0.02 0.02) = 0.009% HG3 LYS+ 33 - QG1 VAL 43 9.61 +/- 0.68 0.242% * 0.2380% (0.54 1.00 0.02 0.02) = 0.005% HB3 PRO 93 - QG1 VAL 43 10.82 +/- 0.47 0.098% * 0.3142% (0.72 1.00 0.02 0.02) = 0.003% HB3 LEU 80 - QG1 VAL 43 8.81 +/- 0.93 0.391% * 0.0776% (0.18 1.00 0.02 0.02) = 0.003% HB2 LEU 63 - QG1 VAL 43 9.36 +/- 0.40 0.255% * 0.1091% (0.25 1.00 0.02 0.02) = 0.003% HG3 LYS+ 102 - QG1 VAL 43 10.99 +/- 0.77 0.088% * 0.3142% (0.72 1.00 0.02 0.02) = 0.003% HG3 LYS+ 65 - QG1 VAL 43 14.48 +/- 0.70 0.019% * 0.2695% (0.62 1.00 0.02 0.02) = 0.000% QB ALA 124 - QG1 VAL 43 14.35 +/- 0.72 0.018% * 0.2064% (0.47 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QG1 VAL 43 16.92 +/- 0.45 0.006% * 0.3403% (0.78 1.00 0.02 0.02) = 0.000% QB ALA 12 - QG1 VAL 43 16.39 +/- 2.01 0.011% * 0.0978% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 1 structures by 0.19 A, kept. Peak 2594 (6.33, 0.76, 21.16 ppm): 2 chemical-shift based assignments, quality = 0.291, support = 1.56, residual support = 8.22: T HH2 TRP 27 - QG1 VAL 43 2.15 +/- 0.52 83.978% * 47.0586% (0.31 10.00 1.30 8.22) = 82.329% kept T HZ3 TRP 27 - QG1 VAL 43 3.23 +/- 0.87 16.022% * 52.9414% (0.22 10.00 2.80 8.22) = 17.671% kept Distance limit 2.86 A violated in 0 structures by 0.02 A, kept. Peak 2595 (9.17, 0.76, 21.16 ppm): 1 chemical-shift based assignment, quality = 0.804, support = 5.39, residual support = 60.6: HN VAL 43 - QG1 VAL 43 2.32 +/- 0.42 100.000% *100.0000% (0.80 5.39 60.61) = 100.000% kept Distance limit 3.14 A violated in 0 structures by 0.02 A, kept. Peak 2596 (8.80, 0.06, 21.48 ppm): 8 chemical-shift based assignments, quality = 0.384, support = 3.65, residual support = 15.4: HN ASP- 44 - QG2 VAL 43 2.79 +/- 0.26 87.849% * 81.4364% (0.39 3.70 15.33) = 97.588% kept HN ASN 28 - QD2 LEU 31 4.70 +/- 1.04 10.463% * 16.8539% (0.18 1.64 18.23) = 2.405% kept HN ASN 28 - QG2 VAL 43 6.91 +/- 0.53 0.448% * 0.7169% (0.63 0.02 0.02) = 0.004% HN ASP- 44 - QD2 LEU 31 6.55 +/- 0.84 1.018% * 0.1261% (0.11 0.02 0.02) = 0.002% HN GLU- 25 - QG2 VAL 43 9.54 +/- 0.64 0.060% * 0.4086% (0.36 0.02 0.02) = 0.000% HN GLU- 25 - QD2 LEU 31 8.52 +/- 0.90 0.134% * 0.1172% (0.10 0.02 0.02) = 0.000% HN ASN 69 - QG2 VAL 43 13.32 +/- 0.69 0.009% * 0.2649% (0.23 0.02 0.02) = 0.000% HN ASN 69 - QD2 LEU 31 12.34 +/- 1.40 0.018% * 0.0760% (0.07 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2597 (9.17, 1.77, 34.62 ppm): 1 chemical-shift based assignment, quality = 0.866, support = 4.24, residual support = 60.6: O HN VAL 43 - HB VAL 43 2.92 +/- 0.23 100.000% *100.0000% (0.87 4.24 60.61) = 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 3.54 +/- 0.27 100.000% *100.0000% (0.51 1.50 16.41) = 100.000% kept Distance limit 3.62 A violated in 0 structures by 0.07 A, kept. Peak 2599 (6.87, 1.34, 38.87 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 0.02, residual support = 13.4: T QD PHE 45 - HB3 ASP- 44 4.60 +/- 0.11 100.000% *100.0000% (0.80 10.00 0.02 13.41) = 100.000% kept Distance limit 3.70 A violated in 20 structures by 0.90 A, eliminated. Peak unassigned. Peak 2600 (8.78, 1.34, 38.87 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 3.36, residual support = 35.0: O HN ASP- 44 - HB3 ASP- 44 3.31 +/- 0.40 99.972% * 99.1487% (0.98 3.36 35.01) = 100.000% kept HN ASN 28 - HB3 ASP- 44 13.97 +/- 0.67 0.020% * 0.2700% (0.45 0.02 0.02) = 0.000% HN GLU- 25 - HB3 ASP- 44 16.12 +/- 0.86 0.008% * 0.5813% (0.97 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.13 A, kept. Peak 2601 (4.92, 2.27, 38.87 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 2.13, residual support = 6.14: HA LYS+ 74 - HB2 ASP- 44 3.20 +/- 0.61 99.937% * 92.4621% (0.92 1.00 2.13 6.14) = 99.995% kept T HA MET 92 - HB2 ASP- 44 11.84 +/- 0.34 0.063% * 7.5379% (0.80 10.00 0.02 0.02) = 0.005% Distance limit 3.84 A violated in 0 structures by 0.03 A, kept. Peak 2602 (8.78, 2.27, 38.87 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 3.03, residual support = 35.0: O HN ASP- 44 - HB2 ASP- 44 2.64 +/- 0.30 99.990% * 99.0566% (0.98 3.03 35.01) = 100.000% kept HN ASN 28 - HB2 ASP- 44 13.37 +/- 0.53 0.007% * 0.2993% (0.45 0.02 0.02) = 0.000% HN GLU- 25 - HB2 ASP- 44 15.75 +/- 0.54 0.003% * 0.6442% (0.97 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.03 A, kept. Peak 2603 (8.77, 4.29, 51.33 ppm): 4 chemical-shift based assignments, quality = 0.489, support = 3.91, residual support = 24.3: O HN ASP- 44 - HA ASP- 44 2.92 +/- 0.00 19.093% * 80.5244% (0.80 3.77 35.01) = 50.211% kept O HN PHE 45 - HA ASP- 44 2.29 +/- 0.01 80.884% * 18.8488% (0.18 4.04 13.41) = 49.789% kept HN ALA 110 - HA ASP- 44 9.01 +/- 0.31 0.022% * 0.1817% (0.34 0.02 0.02) = 0.000% HN GLU- 25 - HA ASP- 44 15.88 +/- 0.38 0.001% * 0.4450% (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 = 4.68: HA PHE 95 - HA ASP- 44 2.52 +/- 0.29 100.000% *100.0000% (0.87 2.00 4.68) = 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 = 27.1: T HB THR 94 - HB2 PHE 45 3.03 +/- 0.34 99.703% * 98.9931% (0.65 10.00 2.96 27.09) = 100.000% kept QB SER 85 - HB2 PHE 45 11.13 +/- 0.21 0.049% * 0.1477% (0.97 1.00 0.02 0.02) = 0.000% QB SER 48 - HB2 PHE 45 11.00 +/- 0.30 0.055% * 0.1169% (0.76 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 PHE 45 10.46 +/- 1.01 0.084% * 0.0522% (0.34 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 PHE 45 10.45 +/- 0.45 0.079% * 0.0268% (0.18 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 PHE 45 13.62 +/- 0.49 0.016% * 0.0745% (0.49 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 PHE 45 18.91 +/- 0.47 0.002% * 0.1413% (0.92 1.00 0.02 0.02) = 0.000% QB SER 117 - HB2 PHE 45 15.43 +/- 0.69 0.006% * 0.0382% (0.25 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB2 PHE 45 19.63 +/- 0.68 0.001% * 0.1448% (0.95 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 PHE 45 21.49 +/- 0.67 0.001% * 0.1477% (0.97 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 PHE 45 19.64 +/- 0.70 0.001% * 0.0866% (0.57 1.00 0.02 0.02) = 0.000% HA GLN 32 - HB2 PHE 45 19.07 +/- 0.67 0.002% * 0.0303% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.01 A, kept. Peak 2606 (1.28, 3.05, 39.30 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 1.83, residual support = 8.67: QG2 THR 77 - HB2 PHE 45 3.53 +/- 0.24 95.758% * 94.3282% (0.45 1.84 8.67) = 99.953% kept QG2 ILE 56 - HB2 PHE 45 6.35 +/- 1.23 3.860% * 1.0280% (0.45 0.02 0.02) = 0.044% QB ALA 88 - HB2 PHE 45 9.34 +/- 0.41 0.310% * 0.3538% (0.15 0.02 0.02) = 0.001% QG2 THR 23 - HB2 PHE 45 12.98 +/- 0.51 0.041% * 2.1691% (0.95 0.02 0.02) = 0.001% QB ALA 34 - HB2 PHE 45 13.71 +/- 0.33 0.030% * 1.4833% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB2 PHE 45 24.62 +/- 0.49 0.001% * 0.6375% (0.28 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.04 A, kept. Peak 2607 (0.63, 3.05, 39.30 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 0.75, residual support = 4.29: T QG2 ILE 89 - HB2 PHE 45 3.12 +/- 0.32 99.623% * 99.8023% (1.00 10.00 0.75 4.29) = 99.999% kept QG1 VAL 83 - HB2 PHE 45 8.16 +/- 0.21 0.366% * 0.1510% (0.57 1.00 0.02 5.64) = 0.001% QD1 LEU 104 - HB2 PHE 45 15.34 +/- 0.77 0.011% * 0.0467% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.02 A, kept. Peak 2608 (1.31, 2.42, 39.30 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 2.25, residual support = 8.67: QG2 THR 77 - HB3 PHE 45 2.26 +/- 0.19 99.845% * 96.7442% (0.87 2.25 8.67) = 99.999% kept QB ALA 88 - HB3 PHE 45 9.15 +/- 0.39 0.027% * 0.9826% (0.99 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 PHE 45 7.50 +/- 1.42 0.125% * 0.1962% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 PHE 45 14.50 +/- 0.68 0.002% * 0.3721% (0.38 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 PHE 45 14.95 +/- 0.68 0.001% * 0.3060% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 PHE 45 20.89 +/- 0.50 0.000% * 0.6413% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 PHE 45 24.36 +/- 0.36 0.000% * 0.7576% (0.76 0.02 0.02) = 0.000% Distance limit 3.32 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 = 0.75, residual support = 4.29: T QG2 ILE 89 - HB3 PHE 45 2.63 +/- 0.48 100.000% *100.0000% (0.69 10.00 0.75 4.29) = 100.000% kept Distance limit 3.45 A violated in 0 structures by 0.01 A, kept. Peak 2610 (6.84, 3.05, 39.30 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 3.92, residual support = 77.2: O QD PHE 45 - HB2 PHE 45 2.68 +/- 0.05 99.995% * 98.4757% (0.65 3.92 77.18) = 100.000% kept HD2 HIS 122 - HB2 PHE 45 14.91 +/- 0.71 0.004% * 0.6967% (0.90 0.02 0.02) = 0.000% HE22 GLN 116 - HB2 PHE 45 20.01 +/- 1.01 0.001% * 0.6739% (0.87 0.02 0.02) = 0.000% HE22 GLN 17 - HB2 PHE 45 19.92 +/- 1.60 0.001% * 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 = 77.2: O HN PHE 45 - HB2 PHE 45 2.39 +/- 0.07 99.589% * 98.9654% (0.73 3.68 77.18) = 99.999% kept HN ASP- 44 - HB2 PHE 45 6.19 +/- 0.11 0.333% * 0.1651% (0.22 0.02 13.41) = 0.001% HN ALA 110 - HB2 PHE 45 7.95 +/- 0.45 0.077% * 0.6846% (0.92 0.02 0.02) = 0.001% HN GLU- 25 - HB2 PHE 45 15.55 +/- 0.43 0.001% * 0.1849% (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 = 77.2: O QD PHE 45 - HB3 PHE 45 2.28 +/- 0.02 99.999% * 98.7042% (0.65 4.62 77.18) = 100.000% kept HD2 HIS 122 - HB3 PHE 45 16.47 +/- 0.66 0.001% * 0.5923% (0.90 0.02 0.02) = 0.000% HE22 GLN 116 - HB3 PHE 45 21.53 +/- 1.02 0.000% * 0.5728% (0.87 0.02 0.02) = 0.000% HE22 GLN 17 - HB3 PHE 45 19.86 +/- 1.63 0.000% * 0.1307% (0.20 0.02 0.02) = 0.000% Distance limit 3.24 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 = 4.0, residual support = 77.2: O HN PHE 45 - HB3 PHE 45 3.60 +/- 0.05 97.329% * 99.0494% (0.73 4.00 77.18) = 99.994% kept HN ASP- 44 - HB3 PHE 45 6.73 +/- 0.08 2.288% * 0.1517% (0.22 0.02 13.41) = 0.004% HN ALA 110 - HB3 PHE 45 9.25 +/- 0.58 0.359% * 0.6290% (0.92 0.02 0.02) = 0.002% HN GLU- 25 - HB3 PHE 45 14.47 +/- 0.48 0.024% * 0.1699% (0.25 0.02 0.02) = 0.000% Distance limit 3.70 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 = 1.22, residual support = 3.96: HA ASP- 76 - QG2 THR 46 2.29 +/- 0.36 100.000% *100.0000% (0.41 1.22 3.96) = 100.000% kept Distance limit 3.24 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 2.42 +/- 0.27 99.502% * 97.6981% (0.76 3.39 34.52) = 99.997% kept HN LYS+ 74 - QG2 THR 46 6.62 +/- 0.50 0.282% * 0.7551% (1.00 0.02 0.02) = 0.002% HN MET 92 - QG2 THR 46 7.81 +/- 1.36 0.212% * 0.4275% (0.57 0.02 0.02) = 0.001% HN LYS+ 112 - QG2 THR 46 13.50 +/- 0.84 0.004% * 0.4885% (0.65 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 46 22.81 +/- 3.46 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 = 12.7: HN ALA 47 - QG2 THR 46 3.33 +/- 0.47 98.148% * 97.9524% (0.25 3.20 12.66) = 99.961% kept QD PHE 95 - QG2 THR 46 7.09 +/- 0.69 1.852% * 2.0476% (0.84 0.02 0.02) = 0.039% Distance limit 3.77 A violated in 0 structures by 0.01 A, kept. Peak 2617 (2.82, 0.75, 18.88 ppm): 5 chemical-shift based assignments, quality = 0.299, support = 0.743, residual support = 0.465: QB CYS 50 - QG2 THR 46 4.66 +/- 0.92 29.238% * 75.3623% (0.31 0.99 0.67) = 68.637% kept QE LYS+ 74 - QG2 THR 46 3.63 +/- 0.93 70.463% * 14.2701% (0.28 0.21 0.02) = 31.322% kept HB2 PHE 72 - QG2 THR 46 10.24 +/- 0.60 0.238% * 4.9359% (1.00 0.02 0.02) = 0.037% HA ALA 64 - QG2 THR 46 12.73 +/- 0.50 0.057% * 2.0337% (0.41 0.02 0.02) = 0.004% HB3 ASN 69 - QG2 THR 46 19.55 +/- 0.34 0.004% * 3.3980% (0.69 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 3 structures by 0.21 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 2619 (9.46, 3.99, 61.71 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 2.61, residual support = 9.73: O HN SER 48 - HA SER 48 2.73 +/- 0.04 99.996% * 99.4917% (0.49 2.61 9.73) = 100.000% kept HN SER 48 - HB2 SER 82 15.15 +/- 0.66 0.004% * 0.3348% (0.21 0.02 0.02) = 0.000% HN SER 48 - HA VAL 70 25.22 +/- 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 = 9.73: O HN SER 48 - QB SER 48 2.23 +/- 0.10 99.997% * 99.6158% (0.95 2.61 9.73) = 100.000% kept HN SER 48 - QB SER 85 12.95 +/- 0.61 0.003% * 0.1859% (0.23 0.02 0.02) = 0.000% HN SER 48 - QB SER 117 22.21 +/- 0.52 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 = 0.929, support = 4.1, residual support = 76.0: O HN TRP 49 - HB2 TRP 49 3.06 +/- 0.33 85.652% * 88.0820% (0.95 4.12 77.59) = 97.876% kept HN CYS 50 - HB2 TRP 49 4.30 +/- 0.43 14.347% * 11.4107% (0.15 3.27 3.29) = 2.124% kept HE22 GLN 30 - HB2 TRP 49 23.68 +/- 1.02 0.000% * 0.4178% (0.92 0.02 0.02) = 0.000% HD22 ASN 69 - HB2 TRP 49 32.55 +/- 0.86 0.000% * 0.0896% (0.20 0.02 0.02) = 0.000% Distance limit 3.94 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 = 3.69, residual support = 77.6: O HD1 TRP 49 - HB2 TRP 49 2.89 +/- 0.22 99.995% * 98.3549% (0.80 3.69 77.59) = 100.000% kept HD2 HIS 22 - HB2 TRP 49 17.19 +/- 1.60 0.003% * 0.6144% (0.92 0.02 0.02) = 0.000% HN THR 23 - HB2 TRP 49 19.20 +/- 0.52 0.001% * 0.1027% (0.15 0.02 0.02) = 0.000% HN LEU 67 - HB2 TRP 49 27.22 +/- 0.81 0.000% * 0.2984% (0.45 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 TRP 49 31.64 +/- 1.39 0.000% * 0.6296% (0.95 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 2623 (6.63, 3.15, 29.61 ppm): 4 chemical-shift based assignments, quality = 0.737, support = 4.05, residual support = 71.6: O HN TRP 49 - HB3 TRP 49 3.60 +/- 0.16 59.724% * 88.1038% (0.79 4.12 77.59) = 91.982% kept HN CYS 50 - HB3 TRP 49 3.85 +/- 0.82 40.275% * 11.3887% (0.13 3.26 3.29) = 8.018% kept HE22 GLN 30 - HB3 TRP 49 23.90 +/- 0.99 0.001% * 0.4179% (0.77 0.02 0.02) = 0.000% HD22 ASN 69 - HB3 TRP 49 32.12 +/- 1.22 0.000% * 0.0896% (0.17 0.02 0.02) = 0.000% Distance limit 3.59 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 = 3.69, residual support = 77.6: O HD1 TRP 49 - HB3 TRP 49 3.86 +/- 0.04 99.981% * 98.3549% (0.67 3.69 77.59) = 100.000% kept HD2 HIS 22 - HB3 TRP 49 17.79 +/- 1.73 0.012% * 0.6144% (0.77 0.02 0.02) = 0.000% HN THR 23 - HB3 TRP 49 19.82 +/- 0.51 0.006% * 0.1027% (0.13 0.02 0.02) = 0.000% HN LEU 67 - HB3 TRP 49 26.80 +/- 1.10 0.001% * 0.2984% (0.37 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 TRP 49 31.65 +/- 1.55 0.000% * 0.6296% (0.79 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.49 A, kept. Peak 2625 (2.64, 3.15, 29.61 ppm): 3 chemical-shift based assignments, quality = 0.717, support = 0.0198, residual support = 1.87: HB2 PRO 52 - HB3 TRP 49 9.87 +/- 1.13 98.047% * 45.9163% (0.72 0.02 1.89) = 98.966% kept HB2 ASP- 62 - HB3 TRP 49 22.15 +/- 1.17 0.824% * 45.9163% (0.72 0.02 0.02) = 0.832% HG2 MET 96 - HB3 TRP 49 21.43 +/- 1.04 1.129% * 8.1674% (0.13 0.02 0.02) = 0.203% Distance limit 3.74 A violated in 20 structures by 6.12 A, eliminated. Peak unassigned. Peak 2626 (2.40, 3.15, 29.61 ppm): 6 chemical-shift based assignments, quality = 0.477, support = 0.0199, residual support = 0.0199: HB3 PHE 45 - HB3 TRP 49 12.41 +/- 0.60 54.384% * 16.1708% (0.47 0.02 0.02) = 54.985% kept QG GLU- 79 - HB3 TRP 49 14.00 +/- 0.97 28.006% * 13.9029% (0.41 0.02 0.02) = 24.345% kept QE LYS+ 112 - HB3 TRP 49 16.05 +/- 1.40 12.523% * 16.1708% (0.47 0.02 0.02) = 12.662% kept HB VAL 107 - HB3 TRP 49 18.85 +/- 0.78 4.374% * 27.0190% (0.79 0.02 0.02) = 7.389% kept QG GLN 32 - HB3 TRP 49 28.46 +/- 1.28 0.376% * 22.8711% (0.67 0.02 0.02) = 0.538% HG2 GLU- 29 - HB3 TRP 49 29.03 +/- 0.76 0.336% * 3.8655% (0.11 0.02 0.02) = 0.081% Distance limit 3.80 A violated in 20 structures by 7.37 A, eliminated. Peak unassigned. Peak 2627 (0.38, 2.80, 44.93 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 3.66, residual support = 7.2: QB ALA 47 - QB CYS 50 3.36 +/- 0.45 99.820% * 98.8342% (0.65 3.66 7.20) = 99.999% kept QB ALA 64 - QB CYS 50 12.86 +/- 1.10 0.054% * 0.5403% (0.65 0.02 0.02) = 0.000% QG1 VAL 42 - QB CYS 50 12.06 +/- 0.62 0.061% * 0.4395% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 112 - QB CYS 50 11.80 +/- 1.16 0.065% * 0.1860% (0.22 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.13 A, kept. Peak 2628 (3.83, 2.80, 44.93 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 1.5, residual support = 8.19: T HB2 CYS 53 - QB CYS 50 2.41 +/- 0.69 93.180% * 99.5977% (1.00 10.00 1.50 8.19) = 99.993% kept HD3 PRO 52 - QB CYS 50 4.77 +/- 0.93 6.723% * 0.0966% (0.73 1.00 0.02 0.02) = 0.007% HD2 PRO 58 - QB CYS 50 8.94 +/- 0.68 0.091% * 0.0648% (0.49 1.00 0.02 0.02) = 0.000% HA VAL 83 - QB CYS 50 15.33 +/- 0.58 0.003% * 0.0547% (0.41 1.00 0.02 0.02) = 0.000% HA GLN 30 - QB CYS 50 20.53 +/- 1.30 0.001% * 0.1066% (0.80 1.00 0.02 0.02) = 0.000% HB3 SER 82 - QB CYS 50 16.26 +/- 0.52 0.002% * 0.0296% (0.22 1.00 0.02 0.02) = 0.000% HA GLU- 100 - QB CYS 50 24.81 +/- 0.67 0.000% * 0.0500% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.02 A, kept. Peak 2629 (6.61, 2.80, 44.93 ppm): 4 chemical-shift based assignments, quality = 0.783, support = 1.66, residual support = 6.69: O HN CYS 50 - QB CYS 50 2.87 +/- 0.23 90.632% * 43.6906% (0.80 1.56 7.14) = 88.330% kept HN TRP 49 - QB CYS 50 4.29 +/- 0.27 9.359% * 55.8959% (0.65 2.47 3.29) = 11.670% kept HN VAL 83 - QB CYS 50 14.42 +/- 0.51 0.006% * 0.2389% (0.34 0.02 0.02) = 0.000% HE22 GLN 30 - QB CYS 50 17.24 +/- 1.17 0.002% * 0.1746% (0.25 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.01 A, kept. Peak 2630 (3.94, 4.27, 48.66 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 2.81, residual support = 9.75: O T HA2 GLY 51 - HA1 GLY 51 1.75 +/- 0.00 99.994% * 97.0144% (0.87 10.00 2.81 9.75) = 100.000% kept T QB SER 48 - HA1 GLY 51 9.38 +/- 0.77 0.005% * 1.1159% (1.00 10.00 0.02 0.02) = 0.000% T QB SER 117 - HA1 GLY 51 18.72 +/- 0.73 0.000% * 0.6784% (0.61 10.00 0.02 0.02) = 0.000% HB THR 94 - HA1 GLY 51 13.82 +/- 0.55 0.000% * 0.1079% (0.97 1.00 0.02 0.02) = 0.000% T QB SER 85 - HA1 GLY 51 19.49 +/- 0.98 0.000% * 0.7235% (0.65 10.00 0.02 0.02) = 0.000% HA PHE 60 - HA1 GLY 51 17.33 +/- 0.65 0.000% * 0.0151% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA1 GLY 51 24.69 +/- 0.76 0.000% * 0.1058% (0.95 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA1 GLY 51 23.66 +/- 0.94 0.000% * 0.0633% (0.57 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA1 GLY 51 26.33 +/- 0.60 0.000% * 0.1032% (0.92 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA1 GLY 51 27.82 +/- 1.33 0.000% * 0.0724% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.68 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 = 0.961, support = 1.71, residual support = 14.7: QB PHE 55 - HB2 PRO 52 4.77 +/- 0.85 53.074% * 10.7720% (0.92 0.66 0.50) = 39.244% kept HD3 PRO 93 - HB2 PRO 52 5.23 +/- 1.68 39.547% * 11.9400% (0.98 0.69 0.54) = 32.413% kept HB3 CYS 53 - HB2 PRO 52 6.49 +/- 0.86 5.440% * 75.7893% (0.99 4.32 50.76) = 28.304% kept HD2 ARG+ 54 - HB2 PRO 52 9.03 +/- 0.97 1.430% * 0.3415% (0.97 0.02 0.02) = 0.034% HB2 PHE 59 - HB2 PRO 52 10.61 +/- 1.11 0.320% * 0.2430% (0.69 0.02 0.02) = 0.005% HB2 PHE 59 - HG2 MET 96 13.20 +/- 0.45 0.081% * 0.0714% (0.20 0.02 0.02) = 0.000% HD3 PRO 93 - HG2 MET 96 14.52 +/- 0.53 0.046% * 0.1019% (0.29 0.02 0.02) = 0.000% HB3 CYS 53 - HG2 MET 96 15.93 +/- 0.72 0.026% * 0.1030% (0.29 0.02 0.02) = 0.000% QB PHE 55 - HG2 MET 96 16.93 +/- 0.95 0.018% * 0.0959% (0.27 0.02 0.02) = 0.000% HD3 PRO 68 - HG2 MET 96 18.54 +/- 1.33 0.012% * 0.1003% (0.28 0.02 0.02) = 0.000% HD3 PRO 68 - HB2 PRO 52 24.07 +/- 1.27 0.002% * 0.3415% (0.97 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG2 MET 96 22.69 +/- 0.87 0.003% * 0.1003% (0.28 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 2 structures by 0.23 A, kept. Peak 2632 (3.31, 1.84, 32.81 ppm): 12 chemical-shift based assignments, quality = 0.412, support = 0.907, residual support = 3.7: T HD3 PRO 93 - HB3 PRO 52 4.67 +/- 1.09 46.342% * 62.8028% (0.41 10.00 0.67 0.54) = 83.752% kept QB PHE 55 - HB3 PRO 52 4.71 +/- 0.93 43.949% * 7.8444% (0.53 1.00 0.65 0.50) = 9.921% kept HB3 CYS 53 - HB3 PRO 52 5.86 +/- 0.56 8.497% * 25.7886% (0.25 1.00 4.51 50.76) = 6.305% kept T HD2 ARG+ 54 - HB3 PRO 52 9.04 +/- 0.75 0.668% * 0.9079% (0.20 10.00 0.02 0.02) = 0.017% HB2 PHE 59 - HB3 PRO 52 9.94 +/- 1.48 0.432% * 0.3673% (0.80 1.00 0.02 0.02) = 0.005% T HD3 PRO 68 - HB3 PRO 52 23.42 +/- 1.46 0.002% * 2.0567% (0.45 10.00 0.02 0.02) = 0.000% HD3 PRO 93 - QB LYS+ 81 13.58 +/- 0.76 0.055% * 0.0216% (0.05 1.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - QB LYS+ 81 20.47 +/- 1.04 0.005% * 0.1041% (0.02 10.00 0.02 0.02) = 0.000% HB3 CYS 53 - QB LYS+ 81 14.47 +/- 0.75 0.036% * 0.0131% (0.03 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - QB LYS+ 81 19.68 +/- 1.13 0.006% * 0.0421% (0.09 1.00 0.02 0.02) = 0.000% QB PHE 55 - QB LYS+ 81 18.70 +/- 0.92 0.008% * 0.0277% (0.06 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - QB LYS+ 81 26.92 +/- 0.94 0.001% * 0.0236% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.15 A, kept. Peak 2633 (1.45, 2.63, 32.81 ppm): 26 chemical-shift based assignments, quality = 0.274, support = 0.0415, residual support = 0.0197: QB ALA 110 - HB2 PRO 52 3.01 +/- 0.99 98.172% * 1.5960% (0.28 0.02 0.02) = 94.122% kept HG2 LYS+ 102 - HG2 MET 96 11.58 +/- 0.86 0.160% * 44.5443% (0.29 0.53 0.02) = 4.291% kept HB3 LEU 115 - HB2 PRO 52 10.17 +/- 1.16 0.114% * 4.7946% (0.84 0.02 0.02) = 0.328% HG LEU 40 - HG2 MET 96 9.97 +/- 0.98 0.357% * 1.4085% (0.25 0.02 0.02) = 0.302% HG LEU 73 - HG2 MET 96 10.77 +/- 0.87 0.250% * 1.6273% (0.28 0.02 0.02) = 0.244% HB3 LEU 115 - HG2 MET 96 12.16 +/- 0.73 0.181% * 1.4085% (0.25 0.02 0.02) = 0.153% HG LEU 115 - HB2 PRO 52 10.38 +/- 1.08 0.158% * 1.5960% (0.28 0.02 0.02) = 0.151% QB ALA 61 - HB2 PRO 52 12.37 +/- 0.85 0.082% * 2.7941% (0.49 0.02 0.02) = 0.138% QB ALA 110 - HG2 MET 96 12.32 +/- 0.54 0.157% * 0.4688% (0.08 0.02 0.02) = 0.044% QG LYS+ 66 - HB2 PRO 52 18.02 +/- 0.98 0.013% * 4.7946% (0.84 0.02 0.02) = 0.039% HG LEU 67 - HG2 MET 96 16.87 +/- 1.80 0.033% * 1.2245% (0.21 0.02 0.02) = 0.024% QB ALA 61 - HG2 MET 96 14.78 +/- 0.33 0.044% * 0.8208% (0.14 0.02 0.02) = 0.022% HB3 LEU 67 - HG2 MET 96 16.68 +/- 2.23 0.033% * 1.0908% (0.19 0.02 0.02) = 0.021% HG LEU 80 - HG2 MET 96 12.99 +/- 1.11 0.058% * 0.5205% (0.09 0.02 0.02) = 0.018% QG LYS+ 66 - HG2 MET 96 16.88 +/- 0.59 0.021% * 1.4085% (0.25 0.02 0.02) = 0.018% HG LEU 115 - HG2 MET 96 14.66 +/- 0.98 0.064% * 0.4688% (0.08 0.02 0.02) = 0.018% QB ALA 120 - HG2 MET 96 14.56 +/- 0.40 0.057% * 0.4688% (0.08 0.02 0.02) = 0.016% QB ALA 120 - HB2 PRO 52 16.54 +/- 0.78 0.017% * 1.5960% (0.28 0.02 0.02) = 0.016% HG LEU 73 - HB2 PRO 52 20.84 +/- 1.32 0.003% * 5.5397% (0.97 0.02 0.02) = 0.009% HG LEU 67 - HB2 PRO 52 23.36 +/- 1.74 0.002% * 4.1683% (0.73 0.02 0.02) = 0.005% HG LEU 40 - HB2 PRO 52 22.67 +/- 1.29 0.002% * 4.7946% (0.84 0.02 0.02) = 0.005% HG LEU 80 - HB2 PRO 52 19.58 +/- 1.40 0.004% * 1.7717% (0.31 0.02 0.02) = 0.005% HB3 LEU 67 - HB2 PRO 52 23.49 +/- 1.80 0.002% * 3.7134% (0.65 0.02 0.02) = 0.004% HG12 ILE 19 - HG2 MET 96 17.21 +/- 0.99 0.014% * 0.3754% (0.07 0.02 0.02) = 0.003% HG12 ILE 19 - HB2 PRO 52 23.67 +/- 1.17 0.002% * 1.2780% (0.22 0.02 0.02) = 0.002% HG2 LYS+ 102 - HB2 PRO 52 28.33 +/- 1.90 0.000% * 5.7275% (1.00 0.02 0.02) = 0.001% Distance limit 3.05 A violated in 1 structures by 0.24 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2634 (1.34, 3.98, 51.93 ppm): 13 chemical-shift based assignments, quality = 0.645, support = 0.0197, residual support = 0.465: HB3 PRO 93 - HD2 PRO 52 6.64 +/- 0.79 89.258% * 5.3763% (0.65 1.00 0.02 0.54) = 85.286% kept HG2 LYS+ 111 - HD2 PRO 52 12.12 +/- 0.96 3.081% * 6.9417% (0.84 1.00 0.02 0.02) = 3.802% kept HB3 ASP- 44 - HD2 PRO 52 12.29 +/- 0.87 2.456% * 8.1462% (0.98 1.00 0.02 0.02) = 3.556% kept QB ALA 84 - HD2 PRO 52 11.89 +/- 0.86 3.155% * 5.7087% (0.69 1.00 0.02 0.02) = 3.201% kept T QB ALA 88 - HD2 PRO 52 14.30 +/- 0.73 0.955% * 14.5547% (0.18 10.00 0.02 0.02) = 2.471% kept HB3 LEU 80 - HD2 PRO 52 16.75 +/- 1.50 0.395% * 8.1462% (0.98 1.00 0.02 0.02) = 0.572% HB2 LEU 63 - HD2 PRO 52 17.02 +/- 0.80 0.344% * 8.3107% (1.00 1.00 0.02 0.02) = 0.507% T HG3 LYS+ 106 - HD2 PRO 52 19.12 +/- 0.83 0.167% * 12.8231% (0.15 10.00 0.02 0.02) = 0.380% HG LEU 98 - HD2 PRO 52 21.20 +/- 0.85 0.091% * 6.6547% (0.80 1.00 0.02 0.02) = 0.107% QB ALA 124 - HD2 PRO 52 24.68 +/- 0.70 0.041% * 7.4533% (0.90 1.00 0.02 0.02) = 0.054% HB2 LEU 31 - HD2 PRO 52 25.03 +/- 1.33 0.035% * 7.4533% (0.90 1.00 0.02 0.02) = 0.046% HG2 LYS+ 99 - HD2 PRO 52 28.36 +/- 0.92 0.016% * 4.7052% (0.57 1.00 0.02 0.02) = 0.014% HG2 LYS+ 38 - HD2 PRO 52 33.19 +/- 1.07 0.006% * 3.7260% (0.45 1.00 0.02 0.02) = 0.004% Distance limit 3.50 A violated in 20 structures by 3.02 A, eliminated. Peak unassigned. Peak 2635 (3.99, 3.84, 51.93 ppm): 13 chemical-shift based assignments, quality = 0.801, support = 7.74, residual support = 205.1: O T HD2 PRO 52 - HD3 PRO 52 1.75 +/- 0.00 99.996% * 97.1447% (0.80 10.00 7.74 205.08) = 100.000% kept T HA SER 48 - HD3 PRO 52 9.68 +/- 0.59 0.004% * 1.2025% (0.99 10.00 0.02 0.02) = 0.000% T HB2 SER 82 - HD3 PRO 52 22.44 +/- 1.07 0.000% * 0.8810% (0.73 10.00 0.02 0.02) = 0.000% HA ALA 88 - HD3 PRO 52 17.59 +/- 1.09 0.000% * 0.1171% (0.97 1.00 0.02 0.02) = 0.000% HA VAL 18 - HD3 PRO 52 21.12 +/- 1.22 0.000% * 0.0785% (0.65 1.00 0.02 0.02) = 0.000% HA GLN 116 - HD3 PRO 52 17.31 +/- 0.76 0.000% * 0.0240% (0.20 1.00 0.02 0.02) = 0.000% T HA VAL 70 - HD3 PRO 52 26.33 +/- 0.90 0.000% * 0.2401% (0.20 10.00 0.02 0.02) = 0.000% QB SER 85 - HD3 PRO 52 18.12 +/- 1.19 0.000% * 0.0212% (0.18 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HD3 PRO 52 23.40 +/- 0.89 0.000% * 0.0270% (0.22 1.00 0.02 0.02) = 0.000% HA GLN 32 - HD3 PRO 52 30.61 +/- 1.32 0.000% * 0.1148% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HD3 PRO 52 29.39 +/- 1.12 0.000% * 0.0736% (0.61 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HD3 PRO 52 31.60 +/- 1.15 0.000% * 0.0544% (0.45 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 PRO 52 27.57 +/- 1.34 0.000% * 0.0212% (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 2636 (3.85, 3.98, 51.93 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 7.74, residual support = 205.1: O T HD3 PRO 52 - HD2 PRO 52 1.75 +/- 0.00 99.378% * 98.5557% (0.87 10.00 7.74 205.08) = 100.000% kept HB2 CYS 53 - HD2 PRO 52 4.30 +/- 0.59 0.621% * 0.0426% (0.38 1.00 0.02 50.76) = 0.000% T HB3 SER 82 - HD2 PRO 52 20.61 +/- 1.16 0.000% * 1.0488% (0.92 10.00 0.02 0.02) = 0.000% HA ILE 89 - HD2 PRO 52 12.54 +/- 0.90 0.001% * 0.0509% (0.45 1.00 0.02 0.02) = 0.000% HB THR 118 - HD2 PRO 52 16.64 +/- 0.72 0.000% * 0.0175% (0.15 1.00 0.02 0.02) = 0.000% HA GLN 30 - HD2 PRO 52 25.70 +/- 1.40 0.000% * 0.0910% (0.80 1.00 0.02 0.02) = 0.000% QB SER 13 - HD2 PRO 52 27.66 +/- 1.94 0.000% * 0.0735% (0.65 1.00 0.02 0.02) = 0.000% HB THR 39 - HD2 PRO 52 27.37 +/- 0.95 0.000% * 0.0689% (0.61 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HD2 PRO 52 30.34 +/- 1.04 0.000% * 0.0509% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.46 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 = 15.8: O HA1 GLY 51 - HD3 PRO 52 2.50 +/- 0.22 99.970% * 86.5242% (0.76 1.00 3.95 15.82) = 100.000% kept HB THR 77 - HD3 PRO 52 11.96 +/- 1.16 0.010% * 0.5143% (0.90 1.00 0.02 0.02) = 0.000% HA ALA 57 - HD3 PRO 52 11.27 +/- 0.84 0.015% * 0.2571% (0.45 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HD3 PRO 52 14.22 +/- 0.93 0.004% * 0.4790% (0.84 1.00 0.02 0.02) = 0.000% T HA ILE 103 - HD3 PRO 52 24.10 +/- 0.93 0.000% * 5.5343% (0.97 10.00 0.02 0.02) = 0.000% HA GLU- 79 - HD3 PRO 52 17.66 +/- 1.17 0.001% * 0.5294% (0.92 1.00 0.02 0.02) = 0.000% HA SER 85 - HD3 PRO 52 18.67 +/- 1.27 0.001% * 0.5143% (0.90 1.00 0.02 0.02) = 0.000% T HA THR 39 - HD3 PRO 52 30.11 +/- 0.88 0.000% * 4.9743% (0.87 10.00 0.02 0.02) = 0.000% HA ASP- 86 - HD3 PRO 52 22.01 +/- 1.17 0.000% * 0.1004% (0.18 1.00 0.02 0.02) = 0.000% HA MET 11 - HD3 PRO 52 36.51 +/- 4.00 0.000% * 0.4592% (0.80 1.00 0.02 0.02) = 0.000% HA ALA 12 - HD3 PRO 52 34.42 +/- 2.95 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 = 5.4, residual support = 15.8: O HA1 GLY 51 - HD2 PRO 52 3.30 +/- 0.23 99.846% * 76.5188% (0.34 1.00 5.40 15.82) = 99.998% kept HB THR 77 - HD2 PRO 52 10.72 +/- 1.03 0.101% * 0.8014% (0.97 1.00 0.02 0.02) = 0.001% T HA SER 85 - HD2 PRO 52 17.72 +/- 1.05 0.005% * 8.0138% (0.97 10.00 0.02 0.02) = 0.000% HA ASP- 44 - HD2 PRO 52 12.72 +/- 0.94 0.037% * 0.8230% (0.99 1.00 0.02 0.02) = 0.000% T HA ILE 103 - HD2 PRO 52 22.96 +/- 0.81 0.001% * 7.4472% (0.90 10.00 0.02 0.02) = 0.000% HA GLU- 79 - HD2 PRO 52 16.31 +/- 1.06 0.008% * 0.4369% (0.53 1.00 0.02 0.02) = 0.000% T HA THR 39 - HD2 PRO 52 28.67 +/- 0.92 0.000% * 3.7229% (0.45 10.00 0.02 0.02) = 0.000% HA ASP- 86 - HD2 PRO 52 20.92 +/- 0.98 0.002% * 0.4369% (0.53 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HD2 PRO 52 28.23 +/- 2.09 0.000% * 0.3723% (0.45 1.00 0.02 0.02) = 0.000% HA MET 11 - HD2 PRO 52 34.99 +/- 4.03 0.000% * 0.8285% (1.00 1.00 0.02 0.02) = 0.000% HA LEU 104 - HD2 PRO 52 24.71 +/- 0.73 0.001% * 0.1281% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 12 - HD2 PRO 52 32.87 +/- 2.96 0.000% * 0.4701% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.04 A, kept. Peak 2639 (2.33, 3.84, 51.93 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 6.6, residual support = 205.1: O HG2 PRO 52 - HD3 PRO 52 2.79 +/- 0.24 98.906% * 98.9770% (0.90 6.60 205.08) = 99.999% kept HG2 MET 92 - HD3 PRO 52 7.31 +/- 1.73 1.072% * 0.1256% (0.38 0.02 0.02) = 0.001% QG GLU- 114 - HD3 PRO 52 12.82 +/- 1.07 0.014% * 0.1500% (0.45 0.02 0.02) = 0.000% HB2 PRO 58 - HD3 PRO 52 14.86 +/- 0.82 0.005% * 0.1141% (0.34 0.02 0.02) = 0.000% HB2 GLU- 79 - HD3 PRO 52 16.80 +/- 1.13 0.002% * 0.1760% (0.53 0.02 0.02) = 0.000% HG3 GLU- 25 - HD3 PRO 52 29.60 +/- 1.01 0.000% * 0.3316% (0.99 0.02 0.02) = 0.000% HG3 GLU- 36 - HD3 PRO 52 34.98 +/- 1.05 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 = 205.1: O HG3 PRO 52 - HD3 PRO 52 2.42 +/- 0.24 99.779% * 98.1960% (0.97 1.00 6.60 205.08) = 99.999% kept T HB2 PRO 93 - HD3 PRO 52 7.34 +/- 0.90 0.215% * 0.6105% (0.20 10.00 0.02 0.54) = 0.001% HG2 PRO 58 - HD3 PRO 52 12.84 +/- 0.90 0.006% * 0.2977% (0.97 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HD3 PRO 52 29.85 +/- 2.53 0.000% * 0.2848% (0.92 1.00 0.02 0.02) = 0.000% HB VAL 24 - HD3 PRO 52 23.89 +/- 1.31 0.000% * 0.0769% (0.25 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HD3 PRO 52 28.46 +/- 1.01 0.000% * 0.1623% (0.53 1.00 0.02 0.02) = 0.000% QB GLN 32 - HD3 PRO 52 27.63 +/- 1.21 0.000% * 0.0952% (0.31 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HD3 PRO 52 36.50 +/- 3.56 0.000% * 0.2767% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.19 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 = 6.73, residual support = 205.0: O HB3 PRO 52 - HD3 PRO 52 3.98 +/- 0.26 94.323% * 95.8635% (0.57 6.73 205.08) = 99.979% kept HG2 ARG+ 54 - HD3 PRO 52 7.25 +/- 0.80 3.243% * 0.4758% (0.95 0.02 0.02) = 0.017% HB ILE 56 - HD3 PRO 52 7.90 +/- 1.24 2.278% * 0.1254% (0.25 0.02 0.02) = 0.003% HB3 GLN 90 - HD3 PRO 52 12.77 +/- 1.16 0.096% * 0.3844% (0.76 0.02 0.02) = 0.000% QB LYS+ 106 - HD3 PRO 52 15.85 +/- 0.81 0.026% * 0.3254% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HD3 PRO 52 16.43 +/- 1.18 0.019% * 0.3455% (0.69 0.02 0.02) = 0.000% HB3 ASP- 105 - HD3 PRO 52 21.21 +/- 0.86 0.005% * 0.4643% (0.92 0.02 0.02) = 0.000% HB ILE 103 - HD3 PRO 52 24.69 +/- 1.15 0.002% * 0.4854% (0.97 0.02 0.02) = 0.000% HG LEU 123 - HD3 PRO 52 24.29 +/- 0.91 0.002% * 0.2848% (0.57 0.02 0.02) = 0.000% QB LYS+ 33 - HD3 PRO 52 26.44 +/- 1.10 0.001% * 0.4201% (0.84 0.02 0.02) = 0.000% HG3 PRO 68 - HD3 PRO 52 28.11 +/- 1.79 0.001% * 0.4930% (0.98 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 PRO 52 23.78 +/- 1.12 0.002% * 0.1552% (0.31 0.02 0.02) = 0.000% HB VAL 41 - HD3 PRO 52 24.34 +/- 1.03 0.002% * 0.0995% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD3 PRO 52 33.72 +/- 0.91 0.000% * 0.0776% (0.15 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.20 A, kept. Peak 2642 (8.10, 3.84, 51.93 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 6.07, residual support = 50.8: HN CYS 53 - HD3 PRO 52 3.66 +/- 0.00 99.988% * 99.2989% (0.61 6.07 50.76) = 100.000% kept HN LEU 80 - HD3 PRO 52 17.09 +/- 1.18 0.011% * 0.2024% (0.38 0.02 0.02) = 0.000% HN THR 26 - HD3 PRO 52 25.35 +/- 0.96 0.001% * 0.3488% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HD3 PRO 52 28.46 +/- 1.09 0.000% * 0.1499% (0.28 0.02 0.02) = 0.000% Distance limit 4.02 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 = 15.8: HN GLY 51 - HD3 PRO 52 2.61 +/- 0.66 99.995% * 99.5263% (0.92 3.95 15.82) = 100.000% kept HN VAL 107 - HD3 PRO 52 15.70 +/- 0.87 0.005% * 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 = 0.625, support = 0.02, residual support = 0.0955: HN ARG+ 54 - HD2 PRO 52 4.45 +/- 0.15 86.420% * 16.5352% (0.61 0.02 0.02) = 84.168% kept HN PHE 55 - HD2 PRO 52 6.12 +/- 0.29 13.506% * 19.7962% (0.73 0.02 0.50) = 15.748% kept HN ASP- 62 - HD2 PRO 52 15.77 +/- 0.84 0.047% * 25.1660% (0.92 0.02 0.02) = 0.069% HN ALA 88 - HD2 PRO 52 17.55 +/- 0.91 0.024% * 6.7978% (0.25 0.02 0.02) = 0.010% HN LEU 31 - HD2 PRO 52 24.36 +/- 1.28 0.003% * 26.3097% (0.97 0.02 0.02) = 0.005% HN LYS+ 38 - HD2 PRO 52 31.49 +/- 0.98 0.001% * 5.3951% (0.20 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 18 structures by 0.80 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 = 50.8: HN CYS 53 - HD2 PRO 52 2.27 +/- 0.01 99.999% * 99.4079% (0.61 7.20 50.76) = 100.000% kept HN LEU 80 - HD2 PRO 52 15.60 +/- 1.16 0.001% * 0.1709% (0.38 0.02 0.02) = 0.000% HN THR 26 - HD2 PRO 52 23.73 +/- 0.98 0.000% * 0.2946% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HD2 PRO 52 26.88 +/- 1.15 0.000% * 0.1266% (0.28 0.02 0.02) = 0.000% Distance limit 3.85 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 = 8.19: QB CYS 50 - HB3 CYS 53 2.67 +/- 0.71 98.596% * 96.8478% (0.92 1.50 8.19) = 99.981% kept QE LYS+ 74 - HB3 CYS 53 7.05 +/- 1.25 1.324% * 1.3233% (0.95 0.02 0.02) = 0.018% HB3 ASP- 78 - HB3 CYS 53 11.38 +/- 1.03 0.070% * 0.7920% (0.57 0.02 0.02) = 0.001% HB2 PHE 72 - HB3 CYS 53 14.87 +/- 1.47 0.010% * 0.2450% (0.18 0.02 0.02) = 0.000% HB3 ASN 69 - HB3 CYS 53 25.31 +/- 1.19 0.000% * 0.7920% (0.57 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.01 A, kept. Peak 2648 (2.80, 3.83, 34.62 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 1.5, residual support = 8.19: T QB CYS 50 - HB2 CYS 53 2.41 +/- 0.69 99.494% * 99.6254% (0.92 10.00 1.50 8.19) = 99.999% kept QE LYS+ 74 - HB2 CYS 53 7.56 +/- 0.95 0.469% * 0.1291% (0.90 1.00 0.02 0.02) = 0.001% HB3 ASP- 78 - HB2 CYS 53 11.59 +/- 0.88 0.030% * 0.0252% (0.18 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HB2 CYS 53 15.45 +/- 1.38 0.007% * 0.0815% (0.57 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HB2 CYS 53 25.91 +/- 1.18 0.000% * 0.1389% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.01 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 2.38 +/- 0.95 99.491% * 41.1882% (0.95 10.00 0.02 0.02) = 99.961% kept QB ALA 91 - HA CYS 53 8.96 +/- 0.67 0.309% * 3.9049% (0.90 1.00 0.02 0.02) = 0.029% HG2 LYS+ 74 - HA CYS 53 9.60 +/- 0.97 0.182% * 1.4852% (0.34 1.00 0.02 0.02) = 0.007% T HG13 ILE 19 - HA CYS 53 18.87 +/- 1.04 0.003% * 24.6510% (0.57 10.00 0.02 0.02) = 0.002% T HG LEU 71 - HA CYS 53 20.63 +/- 1.35 0.002% * 13.4389% (0.31 10.00 0.02 0.02) = 0.001% QB ALA 34 - HA CYS 53 18.40 +/- 0.75 0.004% * 3.4865% (0.80 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA CYS 53 19.17 +/- 0.84 0.003% * 3.9049% (0.90 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HA CYS 53 17.40 +/- 0.69 0.005% * 1.9521% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA CYS 53 24.33 +/- 1.08 0.001% * 1.6341% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA CYS 53 30.15 +/- 0.69 0.000% * 4.3541% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 2 structures by 0.17 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 = 4.78, residual support = 43.0: O HN CYS 53 - HA CYS 53 2.72 +/- 0.02 99.995% * 99.1112% (0.61 4.78 43.01) = 100.000% kept HN LEU 80 - HA CYS 53 14.88 +/- 1.01 0.004% * 0.2565% (0.38 0.02 0.02) = 0.000% HN THR 26 - HA CYS 53 21.67 +/- 0.81 0.000% * 0.4422% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HA CYS 53 23.25 +/- 0.98 0.000% * 0.1901% (0.28 0.02 0.02) = 0.000% Distance limit 3.59 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 = 4.91, residual support = 43.0: O HN CYS 53 - HB2 CYS 53 2.63 +/- 0.45 99.990% * 99.1349% (0.61 4.91 43.01) = 100.000% kept HN LEU 80 - HB2 CYS 53 13.64 +/- 0.80 0.009% * 0.2497% (0.38 0.02 0.02) = 0.000% HN THR 26 - HB2 CYS 53 20.97 +/- 0.69 0.001% * 0.4304% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HB2 CYS 53 23.94 +/- 1.03 0.000% * 0.1850% (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 = 5.23, residual support = 29.1: HN ARG+ 54 - HB2 CYS 53 3.37 +/- 0.31 93.795% * 98.9355% (0.97 5.23 29.13) = 99.992% kept HN PHE 55 - HB2 CYS 53 5.38 +/- 0.25 6.155% * 0.1209% (0.31 0.02 0.02) = 0.008% HN ASP- 62 - HB2 CYS 53 12.63 +/- 1.17 0.047% * 0.3705% (0.95 0.02 0.02) = 0.000% HN LEU 31 - HB2 CYS 53 21.57 +/- 1.00 0.002% * 0.3513% (0.90 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 CYS 53 28.71 +/- 0.86 0.000% * 0.2218% (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 = 29.1: HN ARG+ 54 - HB3 CYS 53 4.00 +/- 0.28 99.832% * 99.1257% (0.87 5.07 29.13) = 100.000% kept HN ASP- 62 - HB3 CYS 53 12.36 +/- 1.21 0.161% * 0.2372% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HB3 CYS 53 20.79 +/- 1.10 0.006% * 0.2021% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HB3 CYS 53 27.91 +/- 1.02 0.001% * 0.4350% (0.97 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.12 A, kept. Peak 2655 (1.61, 3.34, 43.59 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 4.77, residual support = 161.6: O T HG3 ARG+ 54 - HD2 ARG+ 54 2.88 +/- 0.22 94.148% * 99.8484% (0.87 10.00 4.77 161.60) = 99.999% kept QB ALA 57 - HD2 ARG+ 54 5.55 +/- 1.40 5.849% * 0.0228% (0.20 1.00 0.02 0.02) = 0.001% HD3 LYS+ 111 - HD2 ARG+ 54 17.54 +/- 1.07 0.002% * 0.0256% (0.22 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HD2 ARG+ 54 24.42 +/- 1.61 0.000% * 0.0516% (0.45 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HD2 ARG+ 54 26.20 +/- 2.17 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 = 3.6, residual support = 161.6: O T HD2 ARG+ 54 - HD3 ARG+ 54 1.75 +/- 0.00 99.895% * 99.6886% (0.87 10.00 3.60 161.60) = 100.000% kept QB PHE 55 - HD3 ARG+ 54 6.59 +/- 1.06 0.090% * 0.0559% (0.49 1.00 0.02 2.44) = 0.000% HB3 CYS 53 - HD3 ARG+ 54 8.14 +/- 0.66 0.011% * 0.0920% (0.80 1.00 0.02 29.13) = 0.000% HD3 PRO 93 - HD3 ARG+ 54 11.04 +/- 1.09 0.002% * 0.0697% (0.61 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HD3 ARG+ 54 12.59 +/- 1.59 0.001% * 0.0287% (0.25 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HD3 ARG+ 54 23.64 +/- 1.93 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 = 3.6, residual support = 161.6: O T HD3 ARG+ 54 - HD2 ARG+ 54 1.75 +/- 0.00 100.000% * 99.9131% (1.00 10.00 3.60 161.60) = 100.000% kept HB3 HIS 22 - HD2 ARG+ 54 21.05 +/- 2.13 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 = 161.6: O T HG3 ARG+ 54 - HD3 ARG+ 54 2.66 +/- 0.22 94.129% * 99.8484% (0.87 10.00 3.74 161.60) = 99.999% kept QB ALA 57 - HD3 ARG+ 54 5.97 +/- 1.52 5.869% * 0.0228% (0.20 1.00 0.02 0.02) = 0.001% HD3 LYS+ 111 - HD3 ARG+ 54 17.99 +/- 1.89 0.002% * 0.0256% (0.22 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HD3 ARG+ 54 25.16 +/- 1.74 0.000% * 0.0516% (0.45 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HD3 ARG+ 54 26.29 +/- 2.13 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 = 161.6: O T HG2 ARG+ 54 - HD3 ARG+ 54 2.45 +/- 0.21 99.930% * 97.6350% (0.49 10.00 3.89 161.60) = 100.000% kept HB ILE 56 - HD3 ARG+ 54 9.41 +/- 1.04 0.042% * 0.1988% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HD3 ARG+ 54 10.78 +/- 1.74 0.021% * 0.0825% (0.41 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HD3 ARG+ 54 14.63 +/- 1.72 0.005% * 0.1217% (0.61 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HD3 ARG+ 54 25.61 +/- 2.18 0.000% * 0.8246% (0.41 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HD3 ARG+ 54 19.62 +/- 1.00 0.000% * 0.1675% (0.84 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD3 ARG+ 54 19.41 +/- 1.26 0.000% * 0.1457% (0.73 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HD3 ARG+ 54 20.07 +/- 1.29 0.000% * 0.1606% (0.80 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HD3 ARG+ 54 24.72 +/- 2.03 0.000% * 0.1533% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD3 ARG+ 54 23.45 +/- 1.23 0.000% * 0.1055% (0.53 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HD3 ARG+ 54 25.98 +/- 1.79 0.000% * 0.1298% (0.65 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD3 ARG+ 54 28.52 +/- 1.27 0.000% * 0.0899% (0.45 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD3 ARG+ 54 34.24 +/- 1.67 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 = 161.6: O HB2 ARG+ 54 - HD3 ARG+ 54 3.39 +/- 0.35 99.836% * 95.6056% (0.73 4.07 161.60) = 100.000% kept HB2 PRO 93 - HD3 ARG+ 54 10.46 +/- 0.94 0.137% * 0.2658% (0.41 0.02 0.02) = 0.000% HB ILE 119 - HD3 ARG+ 54 18.73 +/- 1.36 0.004% * 0.6240% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 111 - HD3 ARG+ 54 16.72 +/- 1.55 0.009% * 0.2205% (0.34 0.02 0.02) = 0.000% HB VAL 108 - HD3 ARG+ 54 18.96 +/- 1.17 0.004% * 0.5177% (0.80 0.02 0.02) = 0.000% HB2 GLN 17 - HD3 ARG+ 54 18.68 +/- 2.55 0.005% * 0.1798% (0.28 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 ARG+ 54 24.79 +/- 2.01 0.001% * 0.6240% (0.97 0.02 0.02) = 0.000% HG3 GLN 30 - HD3 ARG+ 54 25.13 +/- 2.32 0.001% * 0.6240% (0.97 0.02 0.02) = 0.000% HB3 PRO 68 - HD3 ARG+ 54 25.43 +/- 1.92 0.001% * 0.4183% (0.65 0.02 0.02) = 0.000% QB GLU- 15 - HD3 ARG+ 54 23.49 +/- 1.93 0.001% * 0.1798% (0.28 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 ARG+ 54 33.88 +/- 1.60 0.000% * 0.6408% (0.99 0.02 0.02) = 0.000% HB3 GLU- 25 - HD3 ARG+ 54 28.77 +/- 2.25 0.000% * 0.0998% (0.15 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.01 A, kept. Peak 2661 (1.86, 1.60, 27.63 ppm): 14 chemical-shift based assignments, quality = 0.923, support = 4.97, residual support = 161.6: O T HG2 ARG+ 54 - HG3 ARG+ 54 1.75 +/- 0.00 99.960% * 97.1361% (0.92 10.00 4.97 161.60) = 100.000% kept HB ILE 56 - HG3 ARG+ 54 8.20 +/- 0.84 0.014% * 0.0681% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 ARG+ 54 7.73 +/- 1.09 0.025% * 0.0208% (0.20 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 ARG+ 54 13.18 +/- 1.44 0.001% * 0.0208% (0.20 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 ARG+ 54 25.83 +/- 0.78 0.000% * 1.0430% (0.99 10.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HG3 ARG+ 54 25.64 +/- 1.22 0.000% * 0.9128% (0.87 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 ARG+ 54 18.11 +/- 1.22 0.000% * 0.1052% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 ARG+ 54 18.63 +/- 0.71 0.000% * 0.1031% (0.98 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 ARG+ 54 19.30 +/- 1.21 0.000% * 0.1043% (0.99 1.00 0.02 0.02) = 0.000% T HG LEU 123 - HG3 ARG+ 54 22.73 +/- 1.32 0.000% * 0.2082% (0.20 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 ARG+ 54 22.62 +/- 0.82 0.000% * 0.0995% (0.95 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 ARG+ 54 27.53 +/- 0.87 0.000% * 0.0944% (0.90 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 ARG+ 54 24.42 +/- 0.93 0.000% * 0.0325% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 ARG+ 54 33.84 +/- 0.79 0.000% * 0.0512% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.47 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 = 161.6: O HB2 ARG+ 54 - HG3 ARG+ 54 2.72 +/- 0.16 99.987% * 91.7858% (0.31 5.16 161.60) = 100.000% kept HB2 LYS+ 111 - HG3 ARG+ 54 15.50 +/- 1.29 0.004% * 0.8805% (0.76 0.02 0.02) = 0.000% HB ILE 119 - HG3 ARG+ 54 18.21 +/- 1.07 0.001% * 0.6988% (0.61 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 ARG+ 54 19.12 +/- 1.59 0.001% * 0.7914% (0.69 0.02 0.02) = 0.000% QB GLU- 114 - HG3 ARG+ 54 15.81 +/- 1.06 0.003% * 0.2280% (0.20 0.02 0.02) = 0.000% HB VAL 108 - HG3 ARG+ 54 17.65 +/- 0.95 0.002% * 0.4324% (0.38 0.02 0.02) = 0.000% HG3 GLN 30 - HG3 ARG+ 54 24.98 +/- 1.34 0.000% * 1.0333% (0.90 0.02 0.02) = 0.000% QB GLU- 15 - HG3 ARG+ 54 23.82 +/- 1.14 0.000% * 0.7914% (0.69 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 ARG+ 54 25.54 +/- 1.27 0.000% * 1.1294% (0.98 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 ARG+ 54 24.54 +/- 0.91 0.000% * 0.6988% (0.61 0.02 0.02) = 0.000% HB ILE 19 - HG3 ARG+ 54 20.97 +/- 1.06 0.001% * 0.1778% (0.15 0.02 0.02) = 0.000% HB3 GLU- 25 - HG3 ARG+ 54 28.44 +/- 1.43 0.000% * 0.5608% (0.49 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 ARG+ 54 33.31 +/- 0.91 0.000% * 0.7914% (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 = 161.6: O HA ARG+ 54 - HG3 ARG+ 54 3.38 +/- 0.51 99.973% * 98.2231% (1.00 4.76 161.60) = 100.000% kept HA LEU 115 - HG3 ARG+ 54 15.82 +/- 1.16 0.017% * 0.2502% (0.61 0.02 0.02) = 0.000% HA LYS+ 81 - HG3 ARG+ 54 19.88 +/- 1.23 0.003% * 0.2668% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HG3 ARG+ 54 18.68 +/- 1.20 0.006% * 0.0722% (0.18 0.02 0.02) = 0.000% HA ALA 124 - HG3 ARG+ 54 28.77 +/- 1.15 0.000% * 0.4043% (0.98 0.02 0.02) = 0.000% HA ASN 28 - HG3 ARG+ 54 27.03 +/- 1.11 0.000% * 0.2668% (0.65 0.02 0.02) = 0.000% HA ALA 34 - HG3 ARG+ 54 28.92 +/- 0.73 0.000% * 0.1849% (0.45 0.02 0.02) = 0.000% HA1 GLY 101 - HG3 ARG+ 54 30.30 +/- 1.72 0.000% * 0.1147% (0.28 0.02 0.02) = 0.000% HA GLU- 36 - HG3 ARG+ 54 35.08 +/- 0.73 0.000% * 0.2170% (0.53 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.08 A, kept. Peak 2665 (3.26, 1.60, 27.63 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 3.74, residual support = 161.6: O T HD3 ARG+ 54 - HG3 ARG+ 54 2.66 +/- 0.22 99.999% * 99.9462% (0.76 10.00 3.74 161.60) = 100.000% kept HB3 HIS 22 - HG3 ARG+ 54 20.57 +/- 1.75 0.001% * 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 = 0.859, support = 4.73, residual support = 160.1: O T HD2 ARG+ 54 - HG3 ARG+ 54 2.88 +/- 0.22 91.004% * 90.2918% (0.87 10.00 4.77 161.60) = 99.050% kept QB PHE 55 - HG3 ARG+ 54 5.57 +/- 1.16 8.307% * 9.4768% (0.49 1.00 3.74 2.44) = 0.949% HB3 CYS 53 - HG3 ARG+ 54 6.89 +/- 0.49 0.589% * 0.0833% (0.80 1.00 0.02 29.13) = 0.001% HD3 PRO 93 - HG3 ARG+ 54 9.56 +/- 0.69 0.079% * 0.0631% (0.61 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 ARG+ 54 11.95 +/- 0.95 0.020% * 0.0260% (0.25 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HG3 ARG+ 54 23.68 +/- 0.96 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 = 6.55, residual support = 161.6: HN ARG+ 54 - HG3 ARG+ 54 3.52 +/- 0.42 99.965% * 99.3221% (0.87 6.55 161.60) = 100.000% kept HN ASP- 62 - HG3 ARG+ 54 13.85 +/- 0.81 0.034% * 0.1839% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HG3 ARG+ 54 26.35 +/- 0.88 0.001% * 0.1567% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HG3 ARG+ 54 32.92 +/- 0.74 0.000% * 0.3373% (0.97 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.01 A, kept. Peak 2668 (1.61, 1.86, 27.63 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 4.97, residual support = 161.6: O T HG3 ARG+ 54 - HG2 ARG+ 54 1.75 +/- 0.00 99.704% * 98.1061% (0.87 10.00 4.97 161.60) = 100.000% kept QB ALA 57 - HG2 ARG+ 54 5.08 +/- 0.86 0.278% * 0.0224% (0.20 1.00 0.02 0.02) = 0.000% T HB3 LEU 123 - HG3 PRO 68 10.19 +/- 2.79 0.017% * 0.1353% (0.12 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 PRO 68 13.70 +/- 1.81 0.001% * 0.1353% (0.12 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 ARG+ 54 16.63 +/- 1.56 0.000% * 0.2518% (0.22 10.00 0.02 0.02) = 0.000% T HB3 LEU 123 - HG2 ARG+ 54 24.30 +/- 1.35 0.000% * 0.5071% (0.45 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 ARG+ 54 25.24 +/- 1.53 0.000% * 0.5071% (0.45 10.00 0.02 0.02) = 0.000% T HG3 ARG+ 54 - HG3 PRO 68 25.64 +/- 1.22 0.000% * 0.2618% (0.23 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 PRO 68 15.78 +/- 0.87 0.000% * 0.0060% (0.05 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 PRO 68 25.84 +/- 2.82 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 = 0.151, support = 3.13, residual support = 35.6: O HG2 PRO 68 - HG3 PRO 68 1.75 +/- 0.00 89.827% * 17.7045% (0.12 1.00 2.35 35.65) = 69.518% kept O HB3 PRO 68 - HG3 PRO 68 2.63 +/- 0.33 10.158% * 68.6481% (0.22 1.00 4.90 35.65) = 30.482% kept QB GLU- 15 - HG3 PRO 68 9.42 +/- 2.23 0.010% * 0.3350% (0.27 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 PRO 68 12.27 +/- 1.92 0.001% * 0.3350% (0.27 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG2 ARG+ 54 15.30 +/- 1.37 0.000% * 1.2555% (1.00 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG2 ARG+ 54 15.46 +/- 1.04 0.000% * 0.7632% (0.61 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG3 PRO 68 12.85 +/- 2.88 0.002% * 0.0664% (0.05 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 ARG+ 54 18.17 +/- 1.74 0.000% * 1.2555% (1.00 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG3 PRO 68 14.03 +/- 0.81 0.000% * 0.1766% (0.14 1.00 0.02 0.02) = 0.000% T HB2 GLN 30 - HG2 ARG+ 54 23.45 +/- 1.35 0.000% * 2.4900% (0.20 10.00 0.02 0.02) = 0.000% HB ILE 19 - HG2 ARG+ 54 19.87 +/- 1.44 0.000% * 0.6620% (0.53 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG2 ARG+ 54 22.91 +/- 1.18 0.000% * 1.2555% (1.00 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG2 ARG+ 54 17.66 +/- 1.08 0.000% * 0.2490% (0.20 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG3 PRO 68 18.58 +/- 2.70 0.000% * 0.2036% (0.16 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HG3 PRO 68 17.15 +/- 1.02 0.000% * 0.1505% (0.12 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 ARG+ 54 24.71 +/- 1.32 0.000% * 1.0510% (0.84 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 PRO 68 15.81 +/- 0.66 0.000% * 0.0664% (0.05 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 PRO 68 17.30 +/- 1.69 0.000% * 0.0837% (0.07 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HG2 ARG+ 54 23.89 +/- 1.73 0.000% * 0.5641% (0.45 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG3 PRO 68 22.98 +/- 2.80 0.000% * 0.3350% (0.27 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG2 ARG+ 54 27.37 +/- 1.77 0.000% * 1.1615% (0.92 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 ARG+ 54 24.17 +/- 1.19 0.000% * 0.5641% (0.45 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG3 PRO 68 26.07 +/- 0.97 0.000% * 0.3099% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 ARG+ 54 32.33 +/- 1.04 0.000% * 0.3137% (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 = 0.83, support = 4.71, residual support = 155.0: O T HD2 ARG+ 54 - HG2 ARG+ 54 2.79 +/- 0.18 46.060% * 87.1469% (0.87 10.00 4.74 161.60) = 95.006% kept O HD3 PRO 68 - HG3 PRO 68 2.76 +/- 0.26 49.531% * 3.6056% (0.15 1.00 4.75 35.65) = 4.227% kept QB PHE 55 - HG2 ARG+ 54 5.66 +/- 1.18 3.702% * 8.7342% (0.49 1.00 3.57 2.44) = 0.765% HB3 CYS 53 - HG2 ARG+ 54 6.06 +/- 0.71 0.633% * 0.0804% (0.80 1.00 0.02 29.13) = 0.001% HD3 PRO 93 - HG2 ARG+ 54 9.06 +/- 0.82 0.058% * 0.0609% (0.61 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 ARG+ 54 11.20 +/- 1.24 0.013% * 0.0251% (0.25 1.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG3 PRO 68 25.05 +/- 2.22 0.000% * 0.2325% (0.23 10.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 PRO 68 15.60 +/- 1.86 0.002% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HG2 ARG+ 54 22.89 +/- 1.13 0.000% * 0.0569% (0.57 1.00 0.02 0.02) = 0.000% QB PHE 55 - HG3 PRO 68 20.37 +/- 1.48 0.000% * 0.0130% (0.13 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HG3 PRO 68 23.25 +/- 1.86 0.000% * 0.0215% (0.21 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HG3 PRO 68 25.30 +/- 1.75 0.000% * 0.0163% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.13 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 = 161.6: O T HD3 ARG+ 54 - HG2 ARG+ 54 2.45 +/- 0.21 100.000% * 99.7339% (0.31 10.00 3.89 161.60) = 100.000% kept T HD3 ARG+ 54 - HG3 PRO 68 25.61 +/- 2.18 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 = 161.6: O T HA ARG+ 54 - HG2 ARG+ 54 2.57 +/- 0.56 99.245% * 97.8074% (1.00 10.00 4.74 161.60) = 100.000% kept HA ALA 124 - HG3 PRO 68 9.51 +/- 2.96 0.724% * 0.0256% (0.26 1.00 0.02 0.02) = 0.000% T HA LEU 115 - HG2 ARG+ 54 15.26 +/- 1.23 0.009% * 0.5932% (0.61 10.00 0.02 0.02) = 0.000% T HA LYS+ 81 - HG2 ARG+ 54 19.06 +/- 1.42 0.001% * 0.6327% (0.65 10.00 0.02 0.02) = 0.000% T HA LEU 115 - HG3 PRO 68 16.88 +/- 2.77 0.003% * 0.1583% (0.16 10.00 0.02 0.02) = 0.000% HA ALA 34 - HG3 PRO 68 13.25 +/- 0.68 0.010% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% T HA ARG+ 54 - HG3 PRO 68 22.80 +/- 1.37 0.000% * 0.2610% (0.27 10.00 0.02 0.02) = 0.000% HA GLU- 114 - HG2 ARG+ 54 18.33 +/- 1.23 0.003% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG3 PRO 68 18.59 +/- 0.65 0.002% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% T HA LYS+ 81 - HG3 PRO 68 29.08 +/- 1.45 0.000% * 0.1688% (0.17 10.00 0.02 0.02) = 0.000% HA ALA 124 - HG2 ARG+ 54 28.11 +/- 1.29 0.000% * 0.0959% (0.98 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG2 ARG+ 54 25.96 +/- 1.51 0.000% * 0.0633% (0.65 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG3 PRO 68 21.17 +/- 0.96 0.001% * 0.0169% (0.17 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HG3 PRO 68 18.93 +/- 1.80 0.001% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HG3 PRO 68 20.06 +/- 3.01 0.001% * 0.0046% (0.05 1.00 0.02 0.02) = 0.000% HA ALA 34 - HG2 ARG+ 54 27.87 +/- 1.04 0.000% * 0.0439% (0.45 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HG2 ARG+ 54 29.33 +/- 1.83 0.000% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG2 ARG+ 54 34.00 +/- 1.08 0.000% * 0.0515% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.71 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 = 6.47, residual support = 161.6: HN ARG+ 54 - HG2 ARG+ 54 3.06 +/- 0.40 99.927% * 99.0509% (0.87 6.47 161.60) = 100.000% kept HN ASP- 62 - HG2 ARG+ 54 13.09 +/- 1.00 0.022% * 0.1857% (0.53 0.02 0.02) = 0.000% HN ASP- 62 - HG3 PRO 68 12.11 +/- 1.12 0.039% * 0.0496% (0.14 0.02 0.02) = 0.000% HN LYS+ 38 - HG3 PRO 68 15.44 +/- 0.82 0.008% * 0.0909% (0.26 0.02 0.02) = 0.000% HN LEU 31 - HG3 PRO 68 18.35 +/- 0.86 0.003% * 0.0422% (0.12 0.02 0.02) = 0.000% HN LEU 31 - HG2 ARG+ 54 25.26 +/- 1.31 0.000% * 0.1583% (0.45 0.02 0.02) = 0.000% HN ARG+ 54 - HG3 PRO 68 24.27 +/- 1.53 0.001% * 0.0817% (0.23 0.02 0.02) = 0.000% HN LYS+ 38 - HG2 ARG+ 54 31.87 +/- 1.02 0.000% * 0.3407% (0.97 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.03 A, kept. Peak 2674 (1.63, 1.95, 30.44 ppm): 7 chemical-shift based assignments, quality = 0.958, support = 0.0198, residual support = 0.0198: QB ALA 57 - HB3 ARG+ 54 5.41 +/- 0.64 98.968% * 19.4000% (0.97 0.02 0.02) = 99.245% kept HD2 LYS+ 74 - HB3 ARG+ 54 12.99 +/- 1.06 0.569% * 14.5972% (0.73 0.02 0.02) = 0.429% HD3 LYS+ 111 - HB3 ARG+ 54 15.39 +/- 0.63 0.264% * 19.7041% (0.98 0.02 0.02) = 0.269% QD LYS+ 65 - HB3 ARG+ 54 16.29 +/- 0.76 0.148% * 3.5205% (0.18 0.02 0.02) = 0.027% HB3 LEU 123 - HB3 ARG+ 54 23.82 +/- 1.15 0.015% * 19.4000% (0.97 0.02 0.02) = 0.015% QD LYS+ 33 - HB3 ARG+ 54 25.92 +/- 1.37 0.009% * 19.4000% (0.97 0.02 0.02) = 0.009% HB2 LYS+ 121 - HB3 ARG+ 54 21.91 +/- 0.71 0.027% * 3.9782% (0.20 0.02 0.02) = 0.006% Distance limit 2.98 A violated in 20 structures by 2.43 A, eliminated. Peak unassigned. Peak 2675 (7.87, 1.95, 30.44 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 4.47, residual support = 161.6: O HN ARG+ 54 - HB3 ARG+ 54 2.42 +/- 0.56 99.990% * 99.0098% (0.87 4.47 161.60) = 100.000% kept HN ASP- 62 - HB3 ARG+ 54 13.15 +/- 0.87 0.010% * 0.2686% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HB3 ARG+ 54 25.96 +/- 0.64 0.000% * 0.2289% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HB3 ARG+ 54 32.27 +/- 0.62 0.000% * 0.4927% (0.97 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.06 A, kept. Peak 2676 (7.87, 2.05, 30.44 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 6.51, residual support = 161.6: O HN ARG+ 54 - HB2 ARG+ 54 3.19 +/- 0.45 99.922% * 99.0798% (0.87 6.51 161.60) = 100.000% kept HN ASP- 62 - HB2 ARG+ 54 12.70 +/- 1.16 0.041% * 0.1845% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HB2 GLU- 14 14.66 +/- 1.77 0.016% * 0.0231% (0.07 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 GLU- 14 17.11 +/- 2.58 0.006% * 0.0498% (0.14 0.02 0.02) = 0.000% HN ASP- 62 - HB2 GLU- 14 17.69 +/- 1.49 0.006% * 0.0271% (0.08 0.02 0.02) = 0.000% HN LYS+ 38 - HG2 MET 11 21.23 +/- 3.82 0.003% * 0.0327% (0.09 0.02 0.02) = 0.000% HN LEU 31 - HG2 MET 11 20.66 +/- 3.46 0.005% * 0.0152% (0.04 0.02 0.02) = 0.000% HN LEU 31 - HB2 ARG+ 54 26.15 +/- 0.78 0.000% * 0.1572% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 ARG+ 54 32.29 +/- 0.78 0.000% * 0.3385% (0.97 0.02 0.02) = 0.000% HN ARG+ 54 - HB2 GLU- 14 25.98 +/- 2.28 0.001% * 0.0447% (0.13 0.02 0.02) = 0.000% HN ASP- 62 - HG2 MET 11 24.06 +/- 3.56 0.001% * 0.0178% (0.05 0.02 0.02) = 0.000% HN ARG+ 54 - HG2 MET 11 32.52 +/- 3.51 0.000% * 0.0294% (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 = 17.1: QE PHE 59 - HA LEU 115 2.56 +/- 0.39 99.421% * 71.4798% (0.25 0.75 17.09) = 99.983% kept HN PHE 59 - HA ARG+ 54 8.26 +/- 0.74 0.131% * 3.1804% (0.41 0.02 0.02) = 0.006% QD PHE 60 - HA ARG+ 54 9.47 +/- 0.92 0.060% * 4.3799% (0.57 0.02 0.02) = 0.004% HN PHE 59 - HA LEU 115 7.30 +/- 0.41 0.261% * 0.9786% (0.13 0.02 17.09) = 0.004% QD PHE 60 - HA LEU 115 8.82 +/- 1.06 0.101% * 1.3477% (0.17 0.02 0.02) = 0.002% QE PHE 59 - HA ARG+ 54 11.95 +/- 0.58 0.015% * 6.1946% (0.80 0.02 0.02) = 0.001% HN LYS+ 66 - HA LEU 115 12.93 +/- 0.33 0.008% * 2.3333% (0.30 0.02 0.02) = 0.000% HN LYS+ 66 - HA ARG+ 54 16.75 +/- 0.91 0.002% * 7.5830% (0.98 0.02 0.02) = 0.000% HN LYS+ 81 - HA ARG+ 54 19.53 +/- 1.00 0.001% * 1.9290% (0.25 0.02 0.02) = 0.000% HN LYS+ 81 - HA LEU 115 22.82 +/- 0.66 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 = 6.31, residual support = 156.8: O HN ARG+ 54 - HA ARG+ 54 2.73 +/- 0.04 83.423% * 85.4701% (0.97 6.41 161.60) = 96.960% kept O HN PHE 55 - HA ARG+ 54 3.58 +/- 0.04 16.497% * 13.5508% (0.31 3.18 2.44) = 3.040% kept HN ASP- 62 - HA ARG+ 54 11.03 +/- 0.84 0.021% * 0.2615% (0.95 0.02 0.02) = 0.000% HN ASP- 62 - HA LEU 115 9.98 +/- 0.35 0.036% * 0.0805% (0.29 0.02 0.02) = 0.000% HN ARG+ 54 - HA LEU 115 13.32 +/- 0.62 0.006% * 0.0821% (0.30 0.02 0.02) = 0.000% HN PHE 55 - HA LEU 115 11.52 +/- 0.60 0.015% * 0.0263% (0.09 0.02 0.02) = 0.000% HN LEU 31 - HA ARG+ 54 23.73 +/- 0.79 0.000% * 0.2479% (0.90 0.02 0.02) = 0.000% HN LEU 31 - HA LEU 115 20.45 +/- 0.64 0.000% * 0.0763% (0.28 0.02 0.02) = 0.000% HN LYS+ 38 - HA LEU 115 22.85 +/- 0.53 0.000% * 0.0482% (0.17 0.02 0.02) = 0.000% HN LYS+ 38 - HA ARG+ 54 30.02 +/- 0.79 0.000% * 0.1565% (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 = 16.3: HN ILE 56 - QB PHE 55 3.19 +/- 0.42 98.993% * 97.4392% (0.57 4.28 16.26) = 99.998% kept HN LYS+ 111 - QB PHE 55 7.18 +/- 0.85 0.878% * 0.1792% (0.22 0.02 0.02) = 0.002% HN LEU 63 - QB PHE 55 11.46 +/- 0.61 0.067% * 0.5528% (0.69 0.02 0.02) = 0.000% QE PHE 60 - QB PHE 55 11.39 +/- 0.77 0.057% * 0.2007% (0.25 0.02 0.02) = 0.000% HZ2 TRP 87 - QB PHE 55 20.32 +/- 0.94 0.002% * 0.6722% (0.84 0.02 0.02) = 0.000% HD21 ASN 28 - QB PHE 55 23.28 +/- 0.74 0.001% * 0.7767% (0.97 0.02 0.02) = 0.000% HN ALA 84 - QB PHE 55 19.14 +/- 1.01 0.002% * 0.1792% (0.22 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.05 A, kept. Peak 2680 (7.85, 3.33, 38.95 ppm): 6 chemical-shift based assignments, quality = 0.725, support = 2.95, residual support = 19.0: O HN PHE 55 - QB PHE 55 2.15 +/- 0.16 98.759% * 50.0333% (0.73 2.94 19.23) = 98.798% kept HN ARG+ 54 - QB PHE 55 4.47 +/- 0.33 1.230% * 48.8725% (0.61 3.44 2.44) = 1.202% kept HN ASP- 62 - QB PHE 55 10.21 +/- 0.69 0.011% * 0.4325% (0.92 0.02 0.02) = 0.000% HN LEU 31 - QB PHE 55 22.97 +/- 0.59 0.000% * 0.4522% (0.97 0.02 0.02) = 0.000% HN ALA 88 - QB PHE 55 20.01 +/- 1.04 0.000% * 0.1168% (0.25 0.02 0.02) = 0.000% HN LYS+ 38 - QB PHE 55 27.43 +/- 0.33 0.000% * 0.0927% (0.20 0.02 0.02) = 0.000% Distance limit 3.07 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 = 0.878, support = 0.0199, residual support = 0.0199: QD PHE 60 - QB PHE 55 9.83 +/- 0.55 89.677% * 36.5548% (0.90 0.02 0.02) = 94.688% kept HN LYS+ 66 - QB PHE 55 15.16 +/- 0.82 7.367% * 16.7569% (0.41 0.02 0.02) = 3.566% kept HN LYS+ 81 - QB PHE 55 20.24 +/- 0.96 1.227% * 40.3993% (0.99 0.02 0.02) = 1.432% kept HE3 TRP 27 - QB PHE 55 19.10 +/- 0.77 1.729% * 6.2891% (0.15 0.02 0.02) = 0.314% Distance limit 3.13 A violated in 20 structures by 6.55 A, eliminated. Peak unassigned. Peak 2682 (7.61, 1.88, 41.57 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 6.01, residual support = 117.6: O HN ILE 56 - HB ILE 56 2.37 +/- 0.34 99.896% * 96.3336% (0.25 6.01 117.61) = 99.999% kept QE PHE 60 - HB ILE 56 9.75 +/- 0.79 0.049% * 0.7275% (0.57 0.02 0.02) = 0.000% HN LEU 63 - HB ILE 56 10.73 +/- 0.61 0.054% * 0.4383% (0.34 0.02 0.02) = 0.000% HZ2 TRP 87 - HB ILE 56 18.35 +/- 1.00 0.001% * 1.2850% (1.00 0.02 0.02) = 0.000% HD21 ASN 28 - HB ILE 56 21.76 +/- 0.99 0.000% * 1.2155% (0.95 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 1 structures by 0.03 A, kept. Peak 2683 (7.34, 1.88, 41.57 ppm): 8 chemical-shift based assignments, quality = 0.558, support = 2.05, residual support = 10.9: QD PHE 55 - HB ILE 56 4.45 +/- 0.69 51.276% * 61.5279% (0.41 2.73 16.26) = 65.423% kept QE PHE 95 - HB ILE 56 4.45 +/- 0.15 48.585% * 34.3165% (0.84 0.75 0.88) = 34.574% kept HD1 TRP 49 - HB ILE 56 13.55 +/- 1.96 0.075% * 0.8373% (0.76 0.02 0.02) = 0.001% HN LEU 67 - HB ILE 56 16.31 +/- 0.69 0.021% * 1.0859% (0.99 0.02 0.02) = 0.000% HD2 HIS 22 - HB ILE 56 16.96 +/- 1.74 0.019% * 0.6645% (0.61 0.02 0.02) = 0.000% HN THR 23 - HB ILE 56 19.45 +/- 0.98 0.008% * 0.9503% (0.87 0.02 0.02) = 0.000% HE3 TRP 27 - HB ILE 56 17.21 +/- 0.83 0.015% * 0.3737% (0.34 0.02 0.02) = 0.000% HD21 ASN 35 - HB ILE 56 25.93 +/- 1.54 0.001% * 0.2439% (0.22 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.06 A, kept. Peak 2684 (0.80, 1.88, 41.57 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.91, residual support = 117.6: O T QD1 ILE 56 - HB ILE 56 2.46 +/- 0.11 99.992% * 99.4902% (0.87 10.00 3.91 117.61) = 100.000% kept T QD2 LEU 123 - HB ILE 56 15.03 +/- 0.86 0.002% * 0.2860% (0.25 10.00 0.02 0.02) = 0.000% QD2 LEU 73 - HB ILE 56 13.17 +/- 0.97 0.005% * 0.0696% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HB ILE 56 17.37 +/- 0.78 0.001% * 0.1029% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 31 - HB ILE 56 20.13 +/- 0.99 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 = 117.6: O T QD1 ILE 56 - QG1 ILE 56 1.91 +/- 0.01 99.993% * 98.2187% (0.87 10.00 3.44 117.61) = 100.000% kept T QD2 LEU 73 - QG1 ILE 56 10.74 +/- 0.99 0.004% * 0.6868% (0.61 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QG1 ILE 56 13.49 +/- 0.76 0.001% * 1.0155% (0.90 10.00 0.02 0.02) = 0.000% QD2 LEU 123 - QG1 ILE 56 12.18 +/- 0.57 0.002% * 0.0282% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 31 - QG1 ILE 56 16.59 +/- 0.87 0.000% * 0.0508% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.12 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 = 3.95, residual support = 117.6: T QG2 ILE 56 - QD1 ILE 56 3.17 +/- 0.34 99.646% * 98.5057% (0.72 10.00 3.95 117.61) = 100.000% kept T QB ALA 34 - QD1 ILE 56 14.66 +/- 0.32 0.011% * 1.1899% (0.87 10.00 0.02 0.02) = 0.000% QB ALA 91 - QD1 ILE 56 9.80 +/- 0.61 0.133% * 0.0398% (0.29 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD1 ILE 56 9.19 +/- 0.44 0.194% * 0.0255% (0.19 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QD1 ILE 56 17.01 +/- 0.47 0.005% * 0.1263% (0.93 1.00 0.02 0.02) = 0.000% QG2 THR 39 - QD1 ILE 56 14.71 +/- 0.43 0.011% * 0.0398% (0.29 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QD1 ILE 56 23.56 +/- 0.45 0.001% * 0.0730% (0.54 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.18 A, kept. Peak 2687 (1.43, 0.79, 56.43 ppm): 14 chemical-shift based assignments, quality = 0.842, support = 2.54, residual support = 6.57: QB ALA 110 - QD1 ILE 56 2.80 +/- 0.55 50.599% * 91.6017% (0.85 1.00 2.56 6.62) = 99.293% kept HB3 LEU 115 - QD1 ILE 56 2.79 +/- 0.54 49.178% * 0.6672% (0.21 1.00 0.08 0.02) = 0.703% QB ALA 61 - QD1 ILE 56 7.11 +/- 0.19 0.167% * 0.7973% (0.94 1.00 0.02 0.02) = 0.003% QG LYS+ 66 - QD1 ILE 56 10.13 +/- 0.73 0.025% * 0.6932% (0.82 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 121 - QD1 ILE 56 12.59 +/- 1.14 0.007% * 2.2218% (0.26 10.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 ILE 56 14.27 +/- 1.31 0.003% * 0.7833% (0.93 1.00 0.02 0.02) = 0.000% HG LEU 73 - QD1 ILE 56 13.96 +/- 0.45 0.003% * 0.5489% (0.65 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 ILE 56 11.87 +/- 0.74 0.007% * 0.1993% (0.24 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD1 ILE 56 15.84 +/- 0.86 0.001% * 0.7377% (0.87 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD1 ILE 56 16.45 +/- 0.47 0.001% * 0.6675% (0.79 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD1 ILE 56 14.13 +/- 1.59 0.004% * 0.1233% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 40 - QD1 ILE 56 13.95 +/- 0.53 0.003% * 0.1779% (0.21 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD1 ILE 56 15.80 +/- 1.25 0.001% * 0.3285% (0.39 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 ILE 56 19.67 +/- 1.03 0.000% * 0.4524% (0.54 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 2 structures by 0.13 A, kept. Peak 2688 (1.71, 0.79, 56.43 ppm): 8 chemical-shift based assignments, quality = 0.848, support = 3.44, residual support = 117.6: O T QG1 ILE 56 - QD1 ILE 56 1.91 +/- 0.01 99.910% * 98.9931% (0.85 10.00 3.44 117.61) = 100.000% kept HD2 LYS+ 111 - QD1 ILE 56 6.72 +/- 0.36 0.057% * 0.0341% (0.29 1.00 0.02 2.30) = 0.000% HB3 MET 92 - QD1 ILE 56 7.81 +/- 0.81 0.026% * 0.0454% (0.39 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - QD1 ILE 56 13.29 +/- 0.45 0.001% * 0.6249% (0.54 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 ILE 56 10.39 +/- 0.88 0.005% * 0.0844% (0.72 1.00 0.02 0.02) = 0.000% HB ILE 89 - QD1 ILE 56 12.98 +/- 0.52 0.001% * 0.0414% (0.36 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 ILE 56 15.63 +/- 0.47 0.000% * 0.0884% (0.76 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 ILE 56 16.55 +/- 0.63 0.000% * 0.0884% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 3.09 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 = 3.91, residual support = 117.6: O T HB ILE 56 - QD1 ILE 56 2.46 +/- 0.11 99.516% * 98.1990% (0.72 10.00 3.91 117.61) = 99.999% kept HB3 PRO 58 - QD1 ILE 56 6.39 +/- 0.29 0.345% * 0.1152% (0.85 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD1 ILE 56 8.42 +/- 1.06 0.091% * 0.1274% (0.94 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD1 ILE 56 9.04 +/- 0.28 0.043% * 0.0438% (0.32 1.00 0.02 0.02) = 0.000% T HB3 GLN 30 - QD1 ILE 56 17.24 +/- 0.37 0.001% * 1.2736% (0.94 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD1 ILE 56 14.63 +/- 0.46 0.002% * 0.0320% (0.24 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD1 ILE 56 16.44 +/- 0.51 0.001% * 0.0397% (0.29 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD1 ILE 56 21.85 +/- 0.41 0.000% * 0.1152% (0.85 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD1 ILE 56 18.07 +/- 0.46 0.001% * 0.0254% (0.19 1.00 0.02 0.02) = 0.000% HG3 MET 11 - QD1 ILE 56 26.67 +/- 2.93 0.000% * 0.0286% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.11 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 = 8.56: T HA LYS+ 112 - QD1 ILE 56 3.11 +/- 0.27 99.435% * 99.8484% (0.79 10.00 1.82 8.56) = 100.000% kept HB THR 46 - QD1 ILE 56 8.17 +/- 0.94 0.529% * 0.0406% (0.29 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - QD1 ILE 56 12.33 +/- 0.65 0.032% * 0.0745% (0.54 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - QD1 ILE 56 17.60 +/- 0.96 0.004% * 0.0366% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 1 structures by 0.11 A, kept. Peak 2691 (4.46, 0.79, 56.43 ppm): 6 chemical-shift based assignments, quality = 0.931, support = 2.99, residual support = 6.96: HA ALA 110 - QD1 ILE 56 2.51 +/- 0.44 96.262% * 48.0830% (0.94 2.96 6.62) = 96.460% kept HA PHE 55 - QD1 ILE 56 4.77 +/- 0.36 3.308% * 51.3286% (0.76 3.91 16.26) = 3.539% kept HA VAL 107 - QD1 ILE 56 6.60 +/- 0.33 0.396% * 0.1231% (0.36 0.02 0.02) = 0.001% HA GLN 90 - QD1 ILE 56 14.16 +/- 0.54 0.004% * 0.3104% (0.89 0.02 0.02) = 0.000% HA VAL 42 - QD1 ILE 56 11.40 +/- 0.39 0.016% * 0.0730% (0.21 0.02 0.02) = 0.000% HA ALA 91 - QD1 ILE 56 11.61 +/- 0.27 0.013% * 0.0818% (0.24 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 11.06 +/- 0.29 100.000% *100.0000% (0.82 0.02 0.02) = 100.000% kept Distance limit 3.26 A violated in 20 structures by 7.80 A, eliminated. Peak unassigned. Peak 2693 (7.23, 0.79, 56.43 ppm): 3 chemical-shift based assignments, quality = 0.292, support = 0.871, residual support = 17.6: HN PHE 59 - QD1 ILE 56 3.87 +/- 0.23 99.799% * 88.2490% (0.29 0.87 17.65) = 99.987% kept HN HIS 122 - QD1 ILE 56 11.14 +/- 0.38 0.183% * 5.6928% (0.82 0.02 0.02) = 0.012% HH2 TRP 87 - QD1 ILE 56 16.43 +/- 0.53 0.018% * 6.0582% (0.87 0.02 0.02) = 0.001% Distance limit 3.35 A violated in 7 structures by 0.52 A, kept. Peak 2694 (7.39, 0.79, 56.43 ppm): 4 chemical-shift based assignments, quality = 0.422, support = 0.02, residual support = 25.1: HN ALA 57 - QD1 ILE 56 4.15 +/- 0.38 97.641% * 20.7175% (0.42 0.02 25.60) = 97.965% kept HE21 GLN 116 - QD1 ILE 56 8.08 +/- 0.98 2.312% * 17.3432% (0.36 0.02 0.02) = 1.942% kept HE21 GLN 90 - QD1 ILE 56 16.24 +/- 1.43 0.041% * 44.5961% (0.91 0.02 0.02) = 0.089% HD21 ASN 35 - QD1 ILE 56 21.44 +/- 1.18 0.006% * 17.3432% (0.36 0.02 0.02) = 0.005% Distance limit 3.69 A violated in 8 structures by 0.49 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 = 117.6: HN ILE 56 - QD1 ILE 56 3.40 +/- 0.17 98.723% * 95.2417% (0.24 4.58 117.61) = 99.990% kept QE PHE 60 - QD1 ILE 56 8.42 +/- 0.96 0.639% * 0.9442% (0.54 0.02 0.02) = 0.006% HN LEU 63 - QD1 ILE 56 7.96 +/- 0.33 0.625% * 0.5689% (0.32 0.02 0.02) = 0.004% HZ2 TRP 87 - QD1 ILE 56 15.79 +/- 0.55 0.010% * 1.6677% (0.95 0.02 0.02) = 0.000% HD21 ASN 28 - QD1 ILE 56 18.94 +/- 0.51 0.003% * 1.5776% (0.89 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.07 A, kept. Peak 2696 (8.51, 0.79, 56.43 ppm): 4 chemical-shift based assignments, quality = 0.498, support = 1.74, residual support = 8.56: HN LYS+ 112 - QD1 ILE 56 3.87 +/- 0.19 99.719% * 97.4190% (0.50 1.74 8.56) = 99.998% kept HN VAL 75 - QD1 ILE 56 10.81 +/- 0.39 0.226% * 0.4746% (0.21 0.02 0.02) = 0.001% HN ASP- 78 - QD1 ILE 56 13.73 +/- 0.53 0.054% * 1.3791% (0.61 0.02 0.02) = 0.001% HN MET 11 - QD1 ILE 56 27.38 +/- 3.20 0.001% * 0.7272% (0.32 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 1 structures by 0.29 A, kept. Peak 2697 (3.18, 1.72, 31.79 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 2.25, residual support = 17.6: T HB3 PHE 59 - QG1 ILE 56 3.37 +/- 0.36 92.109% * 99.8494% (0.38 10.00 2.25 17.65) = 99.987% kept HB2 PHE 95 - QG1 ILE 56 5.35 +/- 0.54 7.891% * 0.1506% (0.57 1.00 0.02 0.88) = 0.013% Distance limit 3.54 A violated in 0 structures by 0.04 A, kept. Peak 2698 (3.35, 1.72, 31.79 ppm): 6 chemical-shift based assignments, quality = 0.353, support = 2.33, residual support = 17.6: T HB2 PHE 59 - QG1 ILE 56 3.31 +/- 0.43 83.848% * 73.3165% (0.34 10.00 2.25 17.65) = 95.355% kept QB PHE 55 - QG1 ILE 56 5.11 +/- 0.65 11.493% * 25.9837% (0.61 1.00 3.99 16.26) = 4.632% kept HB3 CYS 53 - QG1 ILE 56 6.23 +/- 0.47 2.206% * 0.1928% (0.90 1.00 0.02 0.02) = 0.007% HD3 PRO 93 - QG1 ILE 56 6.25 +/- 0.53 2.316% * 0.1561% (0.73 1.00 0.02 0.02) = 0.006% HD2 ARG+ 54 - QG1 ILE 56 9.86 +/- 0.52 0.128% * 0.2033% (0.95 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - QG1 ILE 56 15.43 +/- 1.17 0.009% * 0.1476% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.93 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 11.51 +/- 0.47 100.000% *100.0000% (0.87 0.02 0.02) = 100.000% kept Distance limit 3.80 A violated in 20 structures by 7.71 A, eliminated. Peak unassigned. Peak 2700 (7.21, 1.72, 31.79 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 1.74, residual support = 17.6: QD PHE 59 - QG1 ILE 56 3.97 +/- 0.14 99.832% * 95.9861% (0.34 1.74 17.65) = 99.998% kept HN HIS 122 - QG1 ILE 56 12.11 +/- 0.38 0.125% * 1.3319% (0.41 0.02 0.02) = 0.002% HH2 TRP 87 - QG1 ILE 56 15.93 +/- 0.79 0.025% * 1.5769% (0.49 0.02 0.02) = 0.000% HD1 TRP 27 - QG1 ILE 56 16.86 +/- 0.84 0.018% * 1.1051% (0.34 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 1 structures by 0.40 A, kept. Peak 2701 (7.61, 4.38, 60.23 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 5.05, residual support = 117.6: O HN ILE 56 - HA ILE 56 2.92 +/- 0.01 99.715% * 95.6646% (0.25 5.05 117.61) = 99.998% kept QE PHE 60 - HA ILE 56 9.13 +/- 0.83 0.126% * 0.8603% (0.57 0.02 0.02) = 0.001% HN LEU 63 - HA ILE 56 8.65 +/- 0.55 0.158% * 0.5183% (0.34 0.02 0.02) = 0.001% HZ2 TRP 87 - HA ILE 56 19.25 +/- 1.10 0.001% * 1.5195% (1.00 0.02 0.02) = 0.000% HD21 ASN 28 - HA ILE 56 22.44 +/- 1.14 0.001% * 1.4374% (0.95 0.02 0.02) = 0.000% Distance limit 3.27 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 = 24.9: T HD2 PRO 58 - QB ALA 57 2.26 +/- 0.14 97.149% * 98.8080% (0.95 10.00 5.07 24.86) = 99.999% kept HB2 CYS 53 - QB ALA 57 4.97 +/- 1.07 2.850% * 0.0356% (0.34 1.00 0.02 0.02) = 0.001% T HA VAL 83 - QB ALA 57 17.10 +/- 0.64 0.001% * 1.0238% (0.98 10.00 0.02 0.02) = 0.000% HA GLU- 100 - QB ALA 57 21.25 +/- 0.50 0.000% * 0.1035% (0.99 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - QB ALA 57 21.82 +/- 0.40 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 2.34 +/- 0.43 99.960% * 93.7118% (0.18 4.58 23.20) = 100.000% kept HE21 GLN 17 - QB ALA 57 12.37 +/- 1.34 0.011% * 1.6966% (0.73 0.02 0.02) = 0.000% HE21 GLN 116 - QB ALA 57 11.96 +/- 1.19 0.020% * 0.5202% (0.22 0.02 0.02) = 0.000% HN ALA 120 - QB ALA 57 13.23 +/- 0.30 0.006% * 1.3228% (0.57 0.02 0.02) = 0.000% HN ALA 124 - QB ALA 57 17.30 +/- 0.62 0.001% * 1.9516% (0.84 0.02 0.02) = 0.000% HN LEU 123 - QB ALA 57 15.45 +/- 0.37 0.002% * 0.7970% (0.34 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.08 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 2.78 +/- 0.17 99.978% * 98.1360% (0.57 4.21 23.20) = 100.000% kept HE21 GLN 116 - HA ALA 57 13.40 +/- 1.35 0.009% * 0.5323% (0.65 0.02 0.02) = 0.000% HN ALA 120 - HA ALA 57 14.32 +/- 0.29 0.006% * 0.7941% (0.97 0.02 0.02) = 0.000% HE21 GLN 17 - HA ALA 57 14.47 +/- 1.48 0.006% * 0.2288% (0.28 0.02 0.02) = 0.000% HN ALA 124 - HA ALA 57 19.28 +/- 0.76 0.001% * 0.3088% (0.38 0.02 0.02) = 0.000% Distance limit 3.23 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 99.697% * 98.9094% (0.53 10.00 2.81 23.20) = 100.000% kept HD2 LYS+ 74 - HA ALA 57 6.11 +/- 0.67 0.228% * 0.1570% (0.84 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA ALA 57 7.43 +/- 0.65 0.066% * 0.0329% (0.18 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - HA ALA 57 10.79 +/- 0.55 0.006% * 0.1686% (0.90 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA ALA 57 16.42 +/- 0.44 0.000% * 0.1735% (0.92 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA ALA 57 16.70 +/- 0.90 0.000% * 0.1570% (0.84 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA ALA 57 15.76 +/- 0.37 0.001% * 0.0915% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA ALA 57 18.04 +/- 0.72 0.000% * 0.0469% (0.25 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HA ALA 57 18.99 +/- 1.21 0.000% * 0.0469% (0.25 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA ALA 57 17.55 +/- 0.34 0.000% * 0.0290% (0.15 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HA ALA 57 24.50 +/- 0.43 0.000% * 0.1291% (0.69 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA ALA 57 22.74 +/- 0.64 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 = 0.259, support = 0.02, residual support = 0.02: HN CYS 53 - HB2 PRO 58 11.89 +/- 0.70 92.551% * 5.7685% (0.15 0.02 0.02) = 78.862% kept HN GLN 32 - HB2 PRO 58 24.96 +/- 0.66 1.140% * 37.3861% (1.00 0.02 0.02) = 6.296% kept HN LEU 80 - HB2 PRO 58 21.15 +/- 0.77 3.202% * 11.5391% (0.31 0.02 0.02) = 5.458% kept HN SER 85 - HB2 PRO 58 25.18 +/- 0.55 1.083% * 29.9364% (0.80 0.02 0.02) = 4.790% kept HN ALA 34 - HB2 PRO 58 22.67 +/- 0.52 2.024% * 15.3699% (0.41 0.02 0.02) = 4.595% kept Distance limit 3.81 A violated in 20 structures by 7.93 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 3.95 +/- 0.36 96.373% * 98.9637% (0.61 6.27 37.66) = 99.992% kept QD PHE 60 - HB3 PRO 58 7.83 +/- 0.90 2.503% * 0.1208% (0.23 0.02 0.02) = 0.003% QE PHE 59 - HB3 PRO 58 9.19 +/- 0.47 0.613% * 0.4305% (0.83 0.02 37.66) = 0.003% HN LYS+ 66 - HB3 PRO 58 9.82 +/- 0.50 0.464% * 0.3320% (0.64 0.02 0.02) = 0.002% HN HIS 122 - HB3 PRO 58 14.29 +/- 0.61 0.045% * 0.0860% (0.17 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 PRO 58 23.82 +/- 0.56 0.002% * 0.0670% (0.13 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.27 A, kept. Peak 2708 (3.81, 1.98, 28.60 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 5.39, residual support = 144.1: O HD2 PRO 58 - HG3 PRO 58 2.30 +/- 0.00 99.981% * 98.9950% (0.95 5.39 144.14) = 100.000% kept HB2 CYS 53 - HG3 PRO 58 9.81 +/- 0.81 0.019% * 0.1323% (0.34 0.02 0.02) = 0.000% HA VAL 83 - HG3 PRO 58 24.28 +/- 0.66 0.000% * 0.3803% (0.98 0.02 0.02) = 0.000% HA GLU- 100 - HG3 PRO 58 26.47 +/- 0.41 0.000% * 0.3845% (0.99 0.02 0.02) = 0.000% HA LYS+ 38 - HG3 PRO 58 27.25 +/- 0.37 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 = 144.1: O HA PRO 58 - HG3 PRO 58 3.88 +/- 0.00 99.842% * 96.9581% (0.76 4.50 144.14) = 99.999% kept HA THR 46 - HG3 PRO 58 12.65 +/- 0.85 0.090% * 0.5442% (0.97 0.02 0.02) = 0.001% HA GLN 17 - HG3 PRO 58 14.39 +/- 0.72 0.041% * 0.5205% (0.92 0.02 0.02) = 0.000% HA VAL 42 - HG3 PRO 58 16.57 +/- 0.32 0.017% * 0.2116% (0.38 0.02 0.02) = 0.000% HA GLU- 15 - HG3 PRO 58 19.96 +/- 0.56 0.005% * 0.4515% (0.80 0.02 0.02) = 0.000% HA LEU 40 - HG3 PRO 58 21.60 +/- 0.36 0.003% * 0.3420% (0.61 0.02 0.02) = 0.000% HA SER 13 - HG3 PRO 58 25.11 +/- 1.47 0.001% * 0.4515% (0.80 0.02 0.02) = 0.000% HA SER 37 - HG3 PRO 58 28.69 +/- 0.46 0.001% * 0.5205% (0.92 0.02 0.02) = 0.000% Distance limit 3.58 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 = 5.56, residual support = 24.9: HN ALA 57 - HD2 PRO 58 1.99 +/- 0.51 99.979% * 98.5815% (0.54 5.56 24.86) = 100.000% kept HE21 GLN 116 - HD2 PRO 58 11.68 +/- 1.42 0.017% * 0.4051% (0.61 0.02 0.02) = 0.000% HN ALA 120 - HD2 PRO 58 13.69 +/- 0.43 0.002% * 0.6043% (0.91 0.02 0.02) = 0.000% HE21 GLN 17 - HD2 PRO 58 16.56 +/- 1.60 0.001% * 0.1741% (0.26 0.02 0.02) = 0.000% HN ALA 124 - HD2 PRO 58 19.19 +/- 0.67 0.000% * 0.2350% (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 = 144.1: O HA PRO 58 - HD3 PRO 58 3.98 +/- 0.00 97.738% * 97.7769% (0.72 6.52 144.14) = 99.998% kept HA THR 46 - HD3 PRO 58 10.15 +/- 0.83 0.394% * 0.3786% (0.91 0.02 0.02) = 0.002% HA GLN 17 - HD3 PRO 58 13.88 +/- 0.67 0.057% * 0.3621% (0.87 0.02 0.02) = 0.000% HA GLN 17 - HD2 PRO 68 9.18 +/- 0.90 0.788% * 0.0160% (0.04 0.02 0.02) = 0.000% HA VAL 42 - HD3 PRO 58 14.25 +/- 0.36 0.047% * 0.1472% (0.36 0.02 0.02) = 0.000% HA GLU- 15 - HD2 PRO 68 10.76 +/- 0.83 0.280% * 0.0139% (0.03 0.02 0.02) = 0.000% HA LEU 40 - HD2 PRO 68 10.74 +/- 1.26 0.338% * 0.0105% (0.03 0.02 0.02) = 0.000% HA GLU- 15 - HD3 PRO 58 19.13 +/- 0.47 0.008% * 0.3141% (0.76 0.02 0.02) = 0.000% HA LEU 40 - HD3 PRO 58 19.73 +/- 0.33 0.007% * 0.2379% (0.57 0.02 0.02) = 0.000% HA VAL 42 - HD2 PRO 68 12.10 +/- 1.81 0.204% * 0.0065% (0.02 0.02 0.02) = 0.000% HA PRO 58 - HD2 PRO 68 13.94 +/- 0.87 0.057% * 0.0133% (0.03 0.02 0.02) = 0.000% HA SER 37 - HD2 PRO 68 14.53 +/- 0.85 0.044% * 0.0160% (0.04 0.02 0.02) = 0.000% HA SER 13 - HD3 PRO 58 24.52 +/- 1.32 0.002% * 0.3141% (0.76 0.02 0.02) = 0.000% HA SER 13 - HD2 PRO 68 16.12 +/- 1.99 0.033% * 0.0139% (0.03 0.02 0.02) = 0.000% HA SER 37 - HD3 PRO 58 27.11 +/- 0.39 0.001% * 0.3621% (0.87 0.02 0.02) = 0.000% HA THR 46 - HD2 PRO 68 21.53 +/- 1.64 0.004% * 0.0168% (0.04 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.34 A, kept. Peak 2712 (7.42, 3.72, 50.93 ppm): 10 chemical-shift based assignments, quality = 0.536, support = 3.91, residual support = 24.9: HN ALA 57 - HD3 PRO 58 1.98 +/- 0.13 99.945% * 97.8854% (0.54 3.91 24.86) = 100.000% kept HE21 GLN 116 - HD3 PRO 58 10.45 +/- 1.40 0.007% * 0.5722% (0.61 0.02 0.02) = 0.000% HN ALA 120 - HD3 PRO 58 12.21 +/- 0.39 0.002% * 0.8536% (0.91 0.02 0.02) = 0.000% HN ALA 124 - HD2 PRO 68 7.96 +/- 1.19 0.041% * 0.0147% (0.02 0.02 0.02) = 0.000% HN ALA 120 - HD2 PRO 68 12.38 +/- 1.43 0.002% * 0.0378% (0.04 0.02 0.02) = 0.000% HE21 GLN 17 - HD3 PRO 58 16.85 +/- 1.49 0.000% * 0.2459% (0.26 0.02 0.02) = 0.000% HN ALA 124 - HD3 PRO 58 18.07 +/- 0.63 0.000% * 0.3320% (0.36 0.02 0.02) = 0.000% HE21 GLN 116 - HD2 PRO 68 14.57 +/- 1.31 0.001% * 0.0253% (0.03 0.02 0.02) = 0.000% HE21 GLN 17 - HD2 PRO 68 13.06 +/- 1.22 0.002% * 0.0109% (0.01 0.02 0.02) = 0.000% HN ALA 57 - HD2 PRO 68 17.53 +/- 1.32 0.000% * 0.0222% (0.02 0.02 0.02) = 0.000% Distance limit 3.40 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 = 24.9: QB ALA 57 - HD3 PRO 58 3.38 +/- 0.11 98.905% * 96.7335% (0.87 3.30 24.86) = 99.998% kept HD2 LYS+ 74 - HD3 PRO 58 9.54 +/- 0.62 0.220% * 0.6298% (0.94 0.02 0.02) = 0.001% QD LYS+ 65 - HD3 PRO 58 11.17 +/- 0.62 0.084% * 0.3093% (0.46 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD3 PRO 58 13.58 +/- 0.46 0.025% * 0.5698% (0.85 0.02 0.02) = 0.000% QD LYS+ 65 - HD2 PRO 68 8.88 +/- 0.79 0.375% * 0.0137% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 121 - HD3 PRO 58 15.04 +/- 0.60 0.013% * 0.3343% (0.50 0.02 0.02) = 0.000% HB3 LEU 123 - HD2 PRO 68 9.77 +/- 1.08 0.236% * 0.0182% (0.03 0.02 0.02) = 0.000% HB3 LEU 123 - HD3 PRO 58 16.34 +/- 0.69 0.008% * 0.4110% (0.61 0.02 0.02) = 0.000% QD LYS+ 33 - HD2 PRO 68 13.13 +/- 1.73 0.041% * 0.0182% (0.03 0.02 0.02) = 0.000% QD LYS+ 33 - HD3 PRO 58 21.19 +/- 1.28 0.002% * 0.4110% (0.61 0.02 0.02) = 0.000% HB VAL 83 - HD3 PRO 58 19.62 +/- 0.91 0.003% * 0.2612% (0.39 0.02 0.02) = 0.000% HB2 LYS+ 121 - HD2 PRO 68 13.23 +/- 1.76 0.042% * 0.0148% (0.02 0.02 0.02) = 0.000% QB ALA 57 - HD2 PRO 68 14.85 +/- 0.85 0.015% * 0.0260% (0.04 0.02 0.02) = 0.000% HD2 LYS+ 74 - HD2 PRO 68 15.65 +/- 1.84 0.014% * 0.0279% (0.04 0.02 0.02) = 0.000% QD LYS+ 38 - HD2 PRO 68 14.65 +/- 0.99 0.017% * 0.0078% (0.01 0.02 0.02) = 0.000% QD LYS+ 38 - HD3 PRO 58 25.58 +/- 0.33 0.001% * 0.1767% (0.26 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD2 PRO 68 24.67 +/- 1.71 0.001% * 0.0252% (0.04 0.02 0.02) = 0.000% HB VAL 83 - HD2 PRO 68 23.61 +/- 1.76 0.001% * 0.0116% (0.02 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.31 A, kept. Peak 2714 (1.64, 3.81, 50.93 ppm): 9 chemical-shift based assignments, quality = 0.873, support = 5.07, residual support = 24.9: T QB ALA 57 - HD2 PRO 58 2.26 +/- 0.14 99.971% * 97.4262% (0.87 10.00 5.07 24.86) = 100.000% kept T HD2 LYS+ 74 - HD2 PRO 58 9.76 +/- 0.63 0.018% * 1.0461% (0.94 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HD2 PRO 58 10.93 +/- 0.66 0.009% * 0.5137% (0.46 10.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD2 PRO 58 14.88 +/- 0.51 0.001% * 0.0947% (0.85 1.00 0.02 0.02) = 0.000% T HB VAL 83 - HD2 PRO 58 20.26 +/- 0.91 0.000% * 0.4339% (0.39 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HD2 PRO 58 16.68 +/- 0.60 0.001% * 0.0555% (0.50 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HD2 PRO 58 17.54 +/- 0.68 0.001% * 0.0683% (0.61 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HD2 PRO 58 26.60 +/- 0.37 0.000% * 0.2934% (0.26 10.00 0.02 0.02) = 0.000% QD LYS+ 33 - HD2 PRO 58 21.70 +/- 1.33 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 = 144.1: O T HD2 PRO 58 - HD3 PRO 58 1.75 +/- 0.00 99.985% * 99.6708% (0.89 10.00 7.73 144.14) = 100.000% kept HB2 CYS 53 - HD3 PRO 58 8.00 +/- 0.86 0.014% * 0.0359% (0.32 1.00 0.02 0.02) = 0.000% T HD2 PRO 58 - HD2 PRO 68 17.33 +/- 1.01 0.000% * 0.0441% (0.04 10.00 0.02 0.02) = 0.000% HA VAL 83 - HD3 PRO 58 21.53 +/- 0.68 0.000% * 0.1033% (0.93 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HD3 PRO 58 24.43 +/- 0.40 0.000% * 0.1044% (0.94 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HD2 PRO 68 15.43 +/- 1.13 0.000% * 0.0046% (0.04 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HD2 PRO 68 14.55 +/- 1.04 0.000% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HD3 PRO 58 25.39 +/- 0.33 0.000% * 0.0293% (0.26 1.00 0.02 0.02) = 0.000% HA VAL 83 - HD2 PRO 68 25.25 +/- 1.74 0.000% * 0.0046% (0.04 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HD2 PRO 68 22.46 +/- 1.79 0.000% * 0.0016% (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 2716 (3.72, 3.81, 50.93 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 7.73, residual support = 144.1: O T HD3 PRO 58 - HD2 PRO 58 1.75 +/- 0.00 99.989% * 99.5891% (0.95 10.00 7.73 144.14) = 100.000% kept HA ALA 61 - HD2 PRO 58 8.06 +/- 0.17 0.011% * 0.0446% (0.42 1.00 0.02 1.07) = 0.000% T HD2 PRO 68 - HD2 PRO 58 17.33 +/- 1.01 0.000% * 0.2769% (0.26 10.00 0.02 0.02) = 0.000% HA VAL 75 - HD2 PRO 58 15.16 +/- 0.70 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 = 6.63, residual support = 37.7: HN PHE 59 - HD2 PRO 58 3.68 +/- 0.02 99.502% * 99.0663% (0.69 6.63 37.66) = 99.999% kept QE PHE 59 - HD2 PRO 58 8.95 +/- 0.15 0.481% * 0.1405% (0.32 0.02 37.66) = 0.001% HN HIS 122 - HD2 PRO 58 15.85 +/- 0.32 0.016% * 0.4037% (0.93 0.02 0.02) = 0.000% HH2 TRP 87 - HD2 PRO 58 22.36 +/- 0.64 0.002% * 0.3896% (0.89 0.02 0.02) = 0.000% Distance limit 3.77 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 = 2.25, residual support = 17.6: T QG1 ILE 56 - HB3 PHE 59 3.37 +/- 0.36 99.985% * 99.6917% (0.53 10.00 2.25 17.65) = 100.000% kept HB ILE 89 - HB3 PHE 59 16.55 +/- 0.58 0.008% * 0.1857% (0.98 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB3 PHE 59 17.41 +/- 0.84 0.006% * 0.1226% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.05 A, kept. Peak 2719 (2.43, 3.16, 39.73 ppm): 6 chemical-shift based assignments, quality = 0.515, support = 0.528, residual support = 4.53: HB3 ASP- 62 - HB3 PHE 59 6.00 +/- 0.28 11.595% * 68.1045% (0.45 0.75 6.45) = 65.845% kept QE LYS+ 112 - HB3 PHE 59 4.24 +/- 0.40 79.936% * 3.2437% (0.80 0.02 0.02) = 21.620% kept HB VAL 107 - HB3 PHE 59 6.31 +/- 0.33 8.334% * 17.9850% (0.38 0.24 2.24) = 12.498% kept HB3 PHE 45 - HB3 PHE 59 12.52 +/- 0.58 0.127% * 3.2437% (0.80 0.02 0.02) = 0.034% HB3 ASP- 86 - HB3 PHE 59 21.30 +/- 0.60 0.005% * 3.5138% (0.87 0.02 0.02) = 0.002% HG2 GLU- 29 - HB3 PHE 59 25.24 +/- 1.11 0.002% * 3.9093% (0.97 0.02 0.02) = 0.001% Distance limit 3.79 A violated in 2 structures by 0.30 A, kept. Peak 2720 (1.75, 3.32, 39.73 ppm): 6 chemical-shift based assignments, quality = 0.175, support = 2.25, residual support = 17.6: T QG1 ILE 56 - HB2 PHE 59 3.31 +/- 0.43 99.919% * 99.0024% (0.18 10.00 2.25 17.65) = 100.000% kept HB VAL 43 - HB2 PHE 59 11.83 +/- 0.76 0.056% * 0.1928% (0.34 1.00 0.02 0.02) = 0.000% HB ILE 89 - HB2 PHE 59 15.89 +/- 1.01 0.009% * 0.3657% (0.65 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB2 PHE 59 17.39 +/- 0.85 0.007% * 0.1410% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB2 PHE 59 17.39 +/- 0.84 0.006% * 0.1410% (0.25 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HB2 PHE 59 19.59 +/- 1.33 0.003% * 0.1572% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.07 A, kept. Peak 2721 (7.23, 3.16, 39.73 ppm): 3 chemical-shift based assignments, quality = 0.309, support = 4.98, residual support = 55.4: O HN PHE 59 - HB3 PHE 59 2.43 +/- 0.22 99.983% * 97.7218% (0.31 4.98 55.40) = 100.000% kept HN HIS 122 - HB3 PHE 59 10.64 +/- 0.35 0.017% * 1.1037% (0.87 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 PHE 59 18.91 +/- 0.60 0.001% * 1.1745% (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 = 55.4: O HN PHE 59 - HB2 PHE 59 2.32 +/- 0.23 97.769% * 98.9843% (1.00 4.37 55.40) = 99.992% kept QE PHE 59 - HB2 PHE 59 4.48 +/- 0.03 2.202% * 0.3628% (0.80 0.02 55.40) = 0.008% HN HIS 122 - HB2 PHE 59 11.15 +/- 0.62 0.012% * 0.2748% (0.61 0.02 0.02) = 0.000% HN LYS+ 66 - HB2 PHE 59 10.21 +/- 0.34 0.016% * 0.1398% (0.31 0.02 0.02) = 0.000% HH2 TRP 87 - HB2 PHE 59 18.35 +/- 0.91 0.000% * 0.2384% (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 = 6.45: HB2 ASP- 62 - HA PHE 59 3.32 +/- 0.30 99.860% * 97.0773% (0.99 1.00 1.50 6.45) = 99.997% kept T QB ASP- 113 - HA PHE 59 10.74 +/- 0.38 0.101% * 2.2871% (0.18 10.00 0.02 0.02) = 0.002% HB2 PRO 52 - HA PHE 59 12.84 +/- 0.99 0.039% * 0.6357% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.05 A, kept. Peak 2725 (2.48, 4.35, 60.90 ppm): 5 chemical-shift based assignments, quality = 0.175, support = 2.96, residual support = 6.45: HB3 ASP- 62 - HA PHE 59 3.76 +/- 0.30 98.038% * 85.4423% (0.18 1.00 2.96 6.45) = 99.973% kept HG3 GLN 116 - HA PHE 59 7.48 +/- 0.61 1.919% * 1.1256% (0.34 1.00 0.02 0.02) = 0.026% T HB3 TRP 87 - HA PHE 59 18.63 +/- 0.45 0.007% * 9.1744% (0.28 10.00 0.02 0.02) = 0.001% HG3 MET 96 - HA PHE 59 14.33 +/- 0.33 0.035% * 1.7360% (0.53 1.00 0.02 0.02) = 0.001% HG2 GLU- 36 - HA PHE 59 24.41 +/- 1.46 0.002% * 2.5217% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.13 A, kept. Peak 2726 (7.25, 4.35, 60.90 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.87, residual support = 55.4: O HN PHE 59 - HA PHE 59 2.72 +/- 0.01 97.457% * 99.0870% (1.00 4.87 55.40) = 99.992% kept QE PHE 59 - HA PHE 59 5.06 +/- 0.08 2.340% * 0.3261% (0.80 0.02 55.40) = 0.008% HN LYS+ 66 - HA PHE 59 8.03 +/- 0.39 0.153% * 0.1257% (0.31 0.02 0.02) = 0.000% HN HIS 122 - HA PHE 59 9.67 +/- 0.34 0.049% * 0.2470% (0.61 0.02 0.02) = 0.000% HH2 TRP 87 - HA PHE 59 19.92 +/- 0.64 0.001% * 0.2143% (0.53 0.02 0.02) = 0.000% Distance limit 3.16 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 = 3.98, residual support = 16.3: HN PHE 60 - HB3 PHE 59 3.62 +/- 0.45 89.488% * 98.7491% (0.61 3.98 16.30) = 99.980% kept HN GLN 116 - HB3 PHE 59 5.74 +/- 0.58 9.034% * 0.1431% (0.18 0.02 0.02) = 0.015% HN THR 118 - HB3 PHE 59 7.61 +/- 0.56 1.475% * 0.3067% (0.38 0.02 9.62) = 0.005% HN GLU- 15 - HB3 PHE 59 20.21 +/- 0.54 0.003% * 0.8010% (0.98 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.16 A, kept. Peak 2729 (7.28, 3.92, 62.21 ppm): 4 chemical-shift based assignments, quality = 0.968, support = 3.81, residual support = 66.8: QD PHE 60 - HA PHE 60 2.98 +/- 0.43 67.221% * 91.3881% (1.00 3.91 68.93) = 96.001% kept QE PHE 59 - HA PHE 60 3.45 +/- 0.17 32.385% * 7.8969% (0.25 1.35 16.30) = 3.997% kept HN LYS+ 66 - HA PHE 60 7.15 +/- 0.26 0.393% * 0.3400% (0.73 0.02 0.02) = 0.002% HN LYS+ 81 - HA PHE 60 19.66 +/- 0.56 0.001% * 0.3749% (0.80 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.01 A, kept. Peak 2730 (8.20, 3.92, 62.21 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 4.63, residual support = 68.9: O HN PHE 60 - HA PHE 60 2.86 +/- 0.01 99.901% * 98.9221% (0.61 4.63 68.93) = 100.000% kept HN THR 118 - HA PHE 60 10.38 +/- 0.40 0.045% * 0.2643% (0.38 0.02 0.02) = 0.000% HN GLN 116 - HA PHE 60 10.21 +/- 0.46 0.050% * 0.1233% (0.18 0.02 0.02) = 0.000% HN GLU- 15 - HA PHE 60 15.21 +/- 0.55 0.005% * 0.6903% (0.98 0.02 0.02) = 0.000% Distance limit 3.50 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 = 5.0, residual support = 41.8: O HN ALA 61 - HA PHE 60 3.60 +/- 0.02 99.942% * 98.3504% (0.84 5.00 41.81) = 100.000% kept HN TRP 27 - HA PHE 60 16.51 +/- 0.56 0.011% * 0.4667% (0.99 0.02 0.02) = 0.000% HN ALA 91 - HA PHE 60 17.37 +/- 0.89 0.008% * 0.4223% (0.90 0.02 0.02) = 0.000% HD1 TRP 87 - HA PHE 60 15.93 +/- 0.34 0.014% * 0.2111% (0.45 0.02 0.02) = 0.000% HN THR 39 - HA PHE 60 16.31 +/- 0.39 0.012% * 0.2292% (0.49 0.02 0.02) = 0.000% HE3 TRP 87 - HA PHE 60 17.14 +/- 0.57 0.009% * 0.2477% (0.53 0.02 0.02) = 0.000% HN GLU- 36 - HA PHE 60 19.02 +/- 0.31 0.005% * 0.0726% (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 = 0.166, support = 0.74, residual support = 0.754: HA ALA 57 - HB2 PHE 60 3.80 +/- 0.38 92.272% * 42.7977% (0.15 0.75 0.74) = 98.585% kept HA ASP- 44 - HB2 PHE 60 6.03 +/- 0.55 7.587% * 7.3803% (1.00 0.02 1.77) = 1.398% kept HB THR 77 - HB2 PHE 60 14.34 +/- 0.61 0.035% * 7.2502% (0.98 0.02 0.02) = 0.006% HA ILE 103 - HB2 PHE 60 15.97 +/- 0.69 0.021% * 6.8280% (0.92 0.02 0.02) = 0.004% HA1 GLY 51 - HB2 PHE 60 14.88 +/- 0.77 0.028% * 2.7761% (0.38 0.02 0.02) = 0.002% HA THR 39 - HB2 PHE 60 17.17 +/- 0.77 0.016% * 3.6004% (0.49 0.02 0.02) = 0.001% HA GLU- 79 - HB2 PHE 60 17.16 +/- 0.53 0.013% * 4.1877% (0.57 0.02 0.02) = 0.001% HA GLU- 14 - HB2 PHE 60 17.35 +/- 1.30 0.013% * 3.0409% (0.41 0.02 0.02) = 0.001% HA SER 85 - HB2 PHE 60 20.06 +/- 0.54 0.005% * 7.2502% (0.98 0.02 0.02) = 0.001% HA ASP- 86 - HB2 PHE 60 20.58 +/- 0.56 0.004% * 3.6004% (0.49 0.02 0.02) = 0.000% HA MET 11 - HB2 PHE 60 24.73 +/- 2.77 0.002% * 7.3967% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 PHE 60 22.35 +/- 2.05 0.003% * 3.8916% (0.53 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 1 structures by 0.09 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 = 68.9: O QD PHE 60 - HB2 PHE 60 2.39 +/- 0.09 99.938% * 98.8199% (0.76 3.76 68.93) = 100.000% kept HN LYS+ 66 - HB2 PHE 60 9.34 +/- 0.36 0.029% * 0.1912% (0.28 0.02 0.02) = 0.000% QD PHE 55 - HB2 PHE 60 9.58 +/- 0.49 0.026% * 0.1361% (0.20 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 PHE 60 12.29 +/- 0.61 0.006% * 0.1714% (0.25 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 PHE 60 17.85 +/- 0.53 0.001% * 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 = 4.9, residual support = 41.8: HN ALA 61 - HB2 PHE 60 2.93 +/- 0.27 99.975% * 95.7369% (0.38 4.90 41.81) = 100.000% kept HD1 TRP 87 - HB2 PHE 60 15.01 +/- 0.52 0.007% * 0.9347% (0.90 0.02 0.02) = 0.000% HN TRP 27 - HB2 PHE 60 15.92 +/- 0.65 0.005% * 0.8345% (0.80 0.02 0.02) = 0.000% HN ALA 91 - HB2 PHE 60 15.51 +/- 0.82 0.006% * 0.4672% (0.45 0.02 0.02) = 0.000% HN THR 39 - HB2 PHE 60 18.31 +/- 0.69 0.002% * 0.9621% (0.92 0.02 0.02) = 0.000% HN LYS+ 102 - HB2 PHE 60 18.83 +/- 1.18 0.002% * 0.3555% (0.34 0.02 0.02) = 0.000% HN GLU- 36 - HB2 PHE 60 20.49 +/- 0.54 0.001% * 0.5483% (0.53 0.02 0.02) = 0.000% HE3 TRP 87 - HB2 PHE 60 17.00 +/- 0.73 0.003% * 0.1608% (0.15 0.02 0.02) = 0.000% Distance limit 3.42 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 = 4.5, residual support = 68.9: O HN PHE 60 - HB2 PHE 60 2.10 +/- 0.31 99.990% * 98.8906% (0.61 4.50 68.93) = 100.000% kept HN THR 118 - HB2 PHE 60 11.86 +/- 0.62 0.004% * 0.2720% (0.38 0.02 0.02) = 0.000% HN GLU- 15 - HB2 PHE 60 15.98 +/- 0.90 0.001% * 0.7104% (0.98 0.02 0.02) = 0.000% HN GLN 116 - HB2 PHE 60 10.98 +/- 0.71 0.006% * 0.1269% (0.18 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 2736 (0.58, 3.92, 62.21 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.1, residual support = 11.2: T QD1 LEU 63 - HA PHE 60 2.39 +/- 0.28 96.028% * 98.2281% (1.00 10.00 3.10 11.19) = 99.997% kept QD2 LEU 63 - HA PHE 60 4.48 +/- 0.48 3.469% * 0.0556% (0.57 1.00 0.02 11.19) = 0.002% QD2 LEU 115 - HA PHE 60 6.03 +/- 0.40 0.459% * 0.0820% (0.84 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HA PHE 60 9.46 +/- 0.40 0.030% * 0.9823% (1.00 10.00 0.02 1.29) = 0.000% T QD1 LEU 104 - HA PHE 60 12.08 +/- 0.60 0.007% * 0.5561% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA PHE 60 13.86 +/- 0.87 0.003% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA PHE 60 13.99 +/- 0.43 0.003% * 0.0172% (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 2737 (1.35, 3.92, 62.21 ppm): 15 chemical-shift based assignments, quality = 0.923, support = 1.5, residual support = 11.2: T HB2 LEU 63 - HA PHE 60 2.29 +/- 0.32 98.944% * 98.8172% (0.92 10.00 1.50 11.19) = 99.999% kept HB3 ASP- 44 - HA PHE 60 5.62 +/- 0.92 0.980% * 0.1399% (0.98 1.00 0.02 1.77) = 0.001% HB3 PRO 93 - HA PHE 60 9.49 +/- 0.64 0.031% * 0.1238% (0.87 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA PHE 60 11.90 +/- 0.73 0.008% * 0.1377% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA PHE 60 13.50 +/- 0.92 0.003% * 0.1424% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA PHE 60 10.04 +/- 0.49 0.020% * 0.0220% (0.15 1.00 0.02 1.29) = 0.000% QB ALA 84 - HA PHE 60 14.97 +/- 0.46 0.002% * 0.1280% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA PHE 60 16.27 +/- 1.14 0.001% * 0.1192% (0.84 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA PHE 60 13.26 +/- 0.63 0.004% * 0.0441% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA PHE 60 15.11 +/- 0.41 0.002% * 0.0866% (0.61 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA PHE 60 13.27 +/- 0.50 0.004% * 0.0318% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA PHE 60 16.39 +/- 0.84 0.001% * 0.0980% (0.69 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA PHE 60 15.90 +/- 0.71 0.001% * 0.0487% (0.34 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA PHE 60 20.60 +/- 0.42 0.000% * 0.0356% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA PHE 60 19.94 +/- 1.05 0.000% * 0.0250% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.46 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 = 0.341, support = 0.987, residual support = 3.39: T QG2 VAL 18 - HA ALA 61 2.50 +/- 0.46 99.772% * 93.9200% (0.34 10.00 0.99 3.39) = 99.999% kept QD2 LEU 73 - HA ALA 61 8.38 +/- 0.44 0.099% * 0.4840% (0.87 1.00 0.02 0.02) = 0.001% T QG1 VAL 41 - HA ALA 61 14.05 +/- 0.46 0.004% * 4.2641% (0.76 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HA ALA 61 9.41 +/- 0.22 0.051% * 0.3384% (0.61 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HA ALA 61 9.46 +/- 0.49 0.054% * 0.1391% (0.25 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA ALA 61 11.37 +/- 0.42 0.016% * 0.3159% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA ALA 61 16.56 +/- 1.02 0.002% * 0.5385% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.03 A, kept. Peak 2740 (0.42, 3.74, 54.57 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 2.53, residual support = 7.22: T QB ALA 64 - HA ALA 61 3.04 +/- 0.31 99.804% * 98.7496% (0.34 10.00 2.53 7.22) = 99.999% kept T QG1 VAL 75 - HA ALA 61 11.93 +/- 0.96 0.040% * 1.0865% (0.38 10.00 0.02 0.02) = 0.000% QD1 LEU 115 - HA ALA 61 9.41 +/- 0.77 0.156% * 0.1639% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.05 A, kept. Peak 2741 (6.47, 3.74, 54.57 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 0.75, residual support = 7.22: HN ALA 64 - HA ALA 61 3.73 +/- 0.14 100.000% *100.0000% (0.84 0.75 7.22) = 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 = 2.76, residual support = 17.9: O HN ALA 61 - HA ALA 61 2.81 +/- 0.03 99.993% * 92.6749% (0.38 2.76 17.94) = 100.000% kept HN TRP 27 - HA ALA 61 17.28 +/- 0.63 0.002% * 1.4339% (0.80 0.02 0.02) = 0.000% HN THR 39 - HA ALA 61 18.09 +/- 0.63 0.001% * 1.6531% (0.92 0.02 0.02) = 0.000% HD1 TRP 87 - HA ALA 61 18.93 +/- 0.45 0.001% * 1.6060% (0.90 0.02 0.02) = 0.000% HN ALA 91 - HA ALA 61 19.85 +/- 0.79 0.001% * 0.8028% (0.45 0.02 0.02) = 0.000% HN GLU- 36 - HA ALA 61 20.55 +/- 0.45 0.001% * 0.9421% (0.53 0.02 0.02) = 0.000% HN LYS+ 102 - HA ALA 61 20.80 +/- 1.13 0.001% * 0.6108% (0.34 0.02 0.02) = 0.000% HE3 TRP 87 - HA ALA 61 20.90 +/- 0.63 0.001% * 0.2763% (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 = 0.724, support = 3.72, residual support = 67.6: O QD PHE 60 - HB3 PHE 60 2.46 +/- 0.14 91.442% * 75.3641% (0.73 3.79 68.93) = 97.404% kept QE PHE 59 - HB3 PHE 60 4.16 +/- 0.82 7.733% * 23.7310% (0.65 1.34 16.30) = 2.594% kept HN PHE 59 - HB3 PHE 60 5.69 +/- 0.40 0.787% * 0.1524% (0.28 0.02 16.30) = 0.002% HN LYS+ 66 - HB3 PHE 60 9.13 +/- 0.50 0.037% * 0.5469% (1.00 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 PHE 60 17.61 +/- 0.67 0.001% * 0.2057% (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 = 4.63, residual support = 68.9: O HN PHE 60 - HB3 PHE 60 2.85 +/- 0.37 99.994% * 98.2104% (0.20 4.63 68.93) = 100.000% kept HN GLU- 15 - HB3 PHE 60 15.41 +/- 1.15 0.006% * 1.7896% (0.84 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.03 A, kept. Peak 2745 (7.75, 2.97, 40.02 ppm): 5 chemical-shift based assignments, quality = 0.843, support = 0.02, residual support = 0.02: HD1 TRP 87 - HB3 PHE 60 14.54 +/- 0.82 38.707% * 23.9067% (0.95 0.02 0.02) = 48.921% kept HN THR 39 - HB3 PHE 60 17.30 +/- 0.65 13.683% * 23.3294% (0.92 0.02 0.02) = 16.876% kept HN TRP 27 - HB3 PHE 60 15.20 +/- 0.68 29.371% * 8.6206% (0.34 0.02 0.02) = 13.386% kept HN LYS+ 102 - HB3 PHE 60 17.88 +/- 1.26 11.525% * 20.2366% (0.80 0.02 0.02) = 12.330% kept HN GLU- 36 - HB3 PHE 60 19.45 +/- 0.64 6.715% * 23.9067% (0.95 0.02 0.02) = 8.487% kept Distance limit 3.52 A violated in 20 structures by 8.85 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 = 5.09: HA LYS+ 81 - QB ALA 84 2.13 +/- 0.13 99.993% * 55.2208% (0.33 1.00 2.00 5.09) = 99.999% kept T HA ASN 28 - QB ALA 84 12.07 +/- 0.45 0.003% * 14.9440% (0.89 10.00 0.02 0.02) = 0.001% T HA ALA 34 - QB ALA 84 18.53 +/- 0.41 0.000% * 12.3718% (0.74 10.00 0.02 0.02) = 0.000% HA ARG+ 54 - QB ALA 84 14.99 +/- 0.80 0.001% * 1.4042% (0.84 1.00 0.02 0.02) = 0.000% HA LEU 115 - QB ALA 84 15.98 +/- 0.61 0.001% * 1.4518% (0.87 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QB ALA 84 16.88 +/- 1.61 0.000% * 0.9165% (0.55 1.00 0.02 0.02) = 0.000% HA THR 26 - QB ALA 84 13.40 +/- 0.31 0.002% * 0.2498% (0.15 1.00 0.02 0.02) = 0.000% T HA ALA 124 - QB ALA 84 26.00 +/- 0.92 0.000% * 12.3718% (0.74 10.00 0.02 0.02) = 0.000% HA GLU- 114 - QB ALA 84 18.40 +/- 0.66 0.000% * 0.6655% (0.40 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QB ALA 84 21.68 +/- 0.42 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 = 2.19, residual support = 19.3: HA SER 85 - QB ALA 84 3.78 +/- 0.06 26.254% * 37.5599% (0.15 1.00 2.33 20.72) = 92.901% kept HA ASP- 86 - QB ALA 84 6.51 +/- 0.10 1.001% * 51.2353% (0.84 1.00 0.56 0.02) = 4.831% kept HB THR 77 - QB ALA 84 3.15 +/- 0.40 71.847% * 0.3227% (0.15 1.00 0.02 0.02) = 2.184% kept HA TRP 87 - QB ALA 84 6.79 +/- 0.14 0.794% * 0.5815% (0.27 1.00 0.02 0.02) = 0.043% T HA ASP- 44 - QB ALA 84 9.54 +/- 0.23 0.101% * 4.1390% (0.19 10.00 0.02 0.02) = 0.039% HA LEU 104 - QB ALA 84 18.38 +/- 0.60 0.002% * 2.0184% (0.93 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QB ALA 84 22.24 +/- 1.25 0.001% * 1.9307% (0.89 1.00 0.02 0.02) = 0.000% HA ALA 12 - QB ALA 84 25.48 +/- 2.70 0.000% * 1.7469% (0.81 1.00 0.02 0.02) = 0.000% HA MET 11 - QB ALA 84 27.02 +/- 3.86 0.001% * 0.4656% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.03 A, kept. Peak 2748 (7.60, 1.35, 18.25 ppm): 7 chemical-shift based assignments, quality = 0.298, support = 4.34, residual support = 18.8: O HN ALA 84 - QB ALA 84 2.02 +/- 0.04 99.959% * 94.9024% (0.30 4.34 18.81) = 100.000% kept HZ2 TRP 87 - QB ALA 84 7.96 +/- 0.32 0.028% * 1.0298% (0.70 0.02 0.02) = 0.000% HD21 ASN 28 - QB ALA 84 9.78 +/- 0.58 0.008% * 1.2719% (0.87 0.02 0.02) = 0.000% HN ILE 56 - QB ALA 84 14.35 +/- 0.67 0.001% * 0.9742% (0.66 0.02 0.02) = 0.000% QE PHE 60 - QB ALA 84 11.57 +/- 0.59 0.003% * 0.2484% (0.17 0.02 0.02) = 0.000% HN LYS+ 111 - QB ALA 84 14.25 +/- 0.64 0.001% * 0.4377% (0.30 0.02 0.02) = 0.000% HN LEU 63 - QB ALA 84 17.70 +/- 0.42 0.000% * 1.1356% (0.77 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 = 20.7: HN SER 85 - QB ALA 84 2.68 +/- 0.13 98.351% * 98.8044% (0.77 3.87 20.72) = 99.997% kept HN LEU 80 - QB ALA 84 5.50 +/- 0.46 1.633% * 0.1969% (0.30 0.02 0.02) = 0.003% HN GLN 32 - QB ALA 84 15.29 +/- 0.47 0.003% * 0.6380% (0.97 0.02 0.02) = 0.000% HN CYS 53 - QB ALA 84 12.13 +/- 0.66 0.012% * 0.0984% (0.15 0.02 0.02) = 0.000% HN ALA 34 - QB ALA 84 16.97 +/- 0.41 0.002% * 0.2623% (0.40 0.02 0.02) = 0.000% Distance limit 3.16 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 = 0.927, support = 0.02, residual support = 26.8: HN LEU 123 - QB ALA 120 4.01 +/- 0.21 95.304% * 42.6516% (0.94 0.02 27.61) = 97.072% kept HN ALA 124 - QB ALA 120 6.64 +/- 0.31 4.688% * 26.1005% (0.57 0.02 0.02) = 2.922% kept HE21 GLN 17 - QB ALA 120 19.27 +/- 1.02 0.008% * 31.2479% (0.69 0.02 0.02) = 0.006% Distance limit 2.71 A violated in 20 structures by 1.27 A, eliminated. Peak unassigned. Peak 2752 (4.25, 1.48, 18.41 ppm): 7 chemical-shift based assignments, quality = 0.536, support = 2.27, residual support = 6.37: T HA SER 117 - QB ALA 120 2.89 +/- 0.24 99.974% * 99.1094% (0.54 10.00 2.27 6.37) = 100.000% kept HA ALA 57 - QB ALA 120 13.90 +/- 0.30 0.009% * 0.1656% (0.89 1.00 0.02 0.02) = 0.000% HA THR 39 - QB ALA 120 15.22 +/- 0.57 0.006% * 0.0991% (0.54 1.00 0.02 0.02) = 0.000% HA ILE 103 - QB ALA 120 13.70 +/- 0.31 0.010% * 0.0307% (0.17 1.00 0.02 0.02) = 0.000% T HB THR 26 - QB ALA 120 24.47 +/- 0.45 0.000% * 0.3897% (0.21 10.00 0.02 0.02) = 0.000% HA1 GLY 51 - QB ALA 120 20.34 +/- 0.69 0.001% * 0.1202% (0.65 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QB ALA 120 25.98 +/- 0.54 0.000% * 0.0852% (0.46 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.01 A, kept. Peak 2753 (7.73, 1.43, 17.92 ppm): 12 chemical-shift based assignments, quality = 0.965, support = 4.01, residual support = 17.9: O HN ALA 61 - QB ALA 61 2.14 +/- 0.05 99.966% * 96.8560% (0.97 4.01 17.94) = 100.000% kept HN ALA 91 - QB ALA 110 9.16 +/- 0.36 0.017% * 0.3670% (0.73 0.02 0.02) = 0.000% HN ALA 61 - QB ALA 110 9.79 +/- 0.36 0.011% * 0.3573% (0.71 0.02 0.02) = 0.000% HE3 TRP 87 - QB ALA 110 14.41 +/- 0.45 0.001% * 0.2689% (0.54 0.02 0.02) = 0.000% HN TRP 27 - QB ALA 61 15.74 +/- 0.60 0.001% * 0.4487% (0.90 0.02 0.02) = 0.000% HN ALA 91 - QB ALA 61 16.42 +/- 0.59 0.001% * 0.4959% (0.99 0.02 0.02) = 0.000% HD1 TRP 87 - QB ALA 110 12.80 +/- 0.43 0.002% * 0.1029% (0.21 0.02 0.02) = 0.000% HE3 TRP 87 - QB ALA 61 18.37 +/- 0.49 0.000% * 0.3633% (0.73 0.02 0.02) = 0.000% HN TRP 27 - QB ALA 110 18.46 +/- 0.45 0.000% * 0.3321% (0.66 0.02 0.02) = 0.000% HD1 TRP 87 - QB ALA 61 16.50 +/- 0.38 0.000% * 0.1391% (0.28 0.02 0.02) = 0.000% HN THR 39 - QB ALA 61 17.09 +/- 0.50 0.000% * 0.1544% (0.31 0.02 0.02) = 0.000% HN THR 39 - QB ALA 110 22.09 +/- 0.38 0.000% * 0.1143% (0.23 0.02 0.02) = 0.000% Distance limit 2.77 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 2.58 +/- 0.10 99.737% * 97.0570% (0.87 2.12 9.58) = 99.999% kept HN PHE 45 - QB ALA 110 7.71 +/- 0.39 0.151% * 0.6828% (0.65 0.02 0.02) = 0.001% HN PHE 45 - QB ALA 61 9.85 +/- 0.38 0.034% * 0.5053% (0.48 0.02 0.02) = 0.000% HN ASP- 44 - QB ALA 61 9.25 +/- 0.36 0.049% * 0.2172% (0.21 0.02 0.02) = 0.000% HN ALA 110 - QB ALA 61 12.03 +/- 0.31 0.010% * 0.6775% (0.64 0.02 0.02) = 0.000% HN ASP- 44 - QB ALA 110 10.92 +/- 0.39 0.018% * 0.2935% (0.28 0.02 0.02) = 0.000% HN GLU- 25 - QB ALA 61 18.67 +/- 0.61 0.001% * 0.2411% (0.23 0.02 0.02) = 0.000% HN GLU- 25 - QB ALA 110 20.58 +/- 0.56 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 2.65 +/- 0.12 93.676% * 96.2308% (1.00 2.79 8.32) = 99.980% kept HN PHE 55 - QB ALA 110 4.60 +/- 0.54 4.769% * 0.2295% (0.33 0.02 0.51) = 0.012% HN ARG+ 54 - QB ALA 110 5.43 +/- 0.30 1.413% * 0.4440% (0.64 0.02 0.02) = 0.007% HN ARG+ 54 - QB ALA 61 9.58 +/- 0.79 0.048% * 0.6001% (0.87 0.02 0.02) = 0.000% HN PHE 55 - QB ALA 61 9.03 +/- 0.73 0.068% * 0.3101% (0.45 0.02 0.02) = 0.000% HN ASP- 62 - QB ALA 110 10.81 +/- 0.37 0.022% * 0.5108% (0.74 0.02 0.02) = 0.000% HN LEU 31 - QB ALA 61 15.74 +/- 0.58 0.002% * 0.6781% (0.98 0.02 0.02) = 0.000% HN LEU 31 - QB ALA 110 19.21 +/- 0.45 0.001% * 0.5018% (0.73 0.02 0.02) = 0.000% HN LYS+ 38 - QB ALA 61 19.21 +/- 0.46 0.001% * 0.2844% (0.41 0.02 0.02) = 0.000% HN LYS+ 38 - QB ALA 110 23.84 +/- 0.34 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 = 0.861, support = 0.02, residual support = 0.02: HA LEU 104 - HB2 ASP- 62 17.92 +/- 0.52 43.079% * 28.1529% (1.00 0.02 0.02) = 52.106% kept HA GLU- 14 - HB2 ASP- 62 18.57 +/- 0.68 34.955% * 21.5631% (0.76 0.02 0.02) = 32.383% kept HA ALA 12 - HB2 ASP- 62 23.41 +/- 2.03 9.945% * 18.2527% (0.65 0.02 0.02) = 7.799% kept HA TRP 87 - HB2 ASP- 62 23.77 +/- 0.55 7.951% * 12.6499% (0.45 0.02 0.02) = 4.321% kept HA ASP- 86 - HB2 ASP- 62 26.57 +/- 0.48 4.071% * 19.3814% (0.69 0.02 0.02) = 3.390% kept Distance limit 3.36 A violated in 20 structures by 12.19 A, eliminated. Peak unassigned. Peak 2757 (4.32, 2.45, 41.28 ppm): 5 chemical-shift based assignments, quality = 0.779, support = 0.02, residual support = 0.02: HA LEU 104 - HB3 ASP- 62 19.34 +/- 0.50 33.072% * 10.2586% (0.98 1.00 0.02 0.02) = 30.867% kept HA GLU- 14 - HB3 ASP- 62 18.57 +/- 0.75 42.087% * 7.8573% (0.75 1.00 0.02 0.02) = 30.085% kept T HA ASP- 86 - HB3 ASP- 62 27.08 +/- 0.37 4.391% * 70.6236% (0.67 10.00 0.02 0.02) = 28.214% kept HA ALA 12 - HB3 ASP- 62 23.42 +/- 2.13 12.159% * 6.6511% (0.63 1.00 0.02 0.02) = 7.357% kept HA TRP 87 - HB3 ASP- 62 24.36 +/- 0.56 8.291% * 4.6095% (0.44 1.00 0.02 0.02) = 3.477% kept Distance limit 3.10 A violated in 20 structures by 12.94 A, eliminated. Peak unassigned. Peak 2758 (6.93, 4.22, 57.45 ppm): 1 chemical-shift based assignment, quality = 0.154, support = 1.01, residual support = 3.79: HN LYS+ 65 - HA ASP- 62 3.26 +/- 0.17 100.000% *100.0000% (0.15 1.01 3.79) = 100.000% kept Distance limit 3.53 A violated in 0 structures by 0.01 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 2.81 +/- 0.02 99.986% * 98.6060% (1.00 3.84 41.03) = 100.000% kept HN ARG+ 54 - HA ASP- 62 15.01 +/- 0.87 0.005% * 0.4467% (0.87 0.02 0.02) = 0.000% HN PHE 55 - HA ASP- 62 13.65 +/- 0.90 0.008% * 0.2309% (0.45 0.02 0.02) = 0.000% HN LEU 31 - HA ASP- 62 20.11 +/- 0.61 0.001% * 0.5048% (0.98 0.02 0.02) = 0.000% HN LYS+ 38 - HA ASP- 62 22.02 +/- 0.51 0.000% * 0.2117% (0.41 0.02 0.02) = 0.000% Distance limit 3.20 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 = 5.25, residual support = 42.5: HN LEU 63 - HB2 ASP- 62 2.60 +/- 0.32 99.957% * 98.7159% (0.97 5.25 42.54) = 100.000% kept HN ILE 56 - HB2 ASP- 62 10.67 +/- 0.59 0.033% * 0.3492% (0.90 0.02 0.02) = 0.000% HN LYS+ 111 - HB2 ASP- 62 12.88 +/- 0.45 0.009% * 0.2049% (0.53 0.02 0.02) = 0.000% HZ2 TRP 87 - HB2 ASP- 62 21.09 +/- 0.65 0.000% * 0.1895% (0.49 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 ASP- 62 23.33 +/- 0.94 0.000% * 0.2675% (0.69 0.02 0.02) = 0.000% HN ALA 84 - HB2 ASP- 62 23.20 +/- 0.65 0.000% * 0.2049% (0.53 0.02 0.02) = 0.000% HE21 GLN 32 - HB2 ASP- 62 26.47 +/- 0.88 0.000% * 0.0682% (0.18 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 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 2.70 +/- 0.13 99.994% * 98.1834% (0.69 3.84 41.03) = 100.000% kept HN ARG+ 54 - HB2 ASP- 62 14.08 +/- 0.79 0.005% * 0.7188% (0.97 0.02 0.02) = 0.000% HN LEU 31 - HB2 ASP- 62 20.25 +/- 0.61 0.001% * 0.4517% (0.61 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 ASP- 62 22.06 +/- 0.55 0.000% * 0.6461% (0.87 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 2762 (7.60, 2.45, 41.28 ppm): 7 chemical-shift based assignments, quality = 0.946, support = 5.25, residual support = 42.5: HN LEU 63 - HB3 ASP- 62 3.51 +/- 0.30 99.749% * 98.7159% (0.95 5.25 42.54) = 99.999% kept HN ILE 56 - HB3 ASP- 62 10.01 +/- 0.61 0.207% * 0.3492% (0.88 0.02 0.02) = 0.001% HN LYS+ 111 - HB3 ASP- 62 13.14 +/- 0.52 0.040% * 0.2049% (0.52 0.02 0.02) = 0.000% HZ2 TRP 87 - HB3 ASP- 62 21.75 +/- 0.42 0.002% * 0.1895% (0.48 0.02 0.02) = 0.000% HD21 ASN 28 - HB3 ASP- 62 23.83 +/- 0.76 0.001% * 0.2675% (0.67 0.02 0.02) = 0.000% HN ALA 84 - HB3 ASP- 62 23.39 +/- 0.50 0.001% * 0.2049% (0.52 0.02 0.02) = 0.000% HE21 GLN 32 - HB3 ASP- 62 27.24 +/- 0.88 0.000% * 0.0682% (0.17 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.05 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 2.28 +/- 0.12 99.990% * 98.6060% (0.98 3.84 41.03) = 100.000% kept HN PHE 55 - HB3 ASP- 62 11.58 +/- 0.92 0.007% * 0.2309% (0.44 0.02 0.02) = 0.000% HN ARG+ 54 - HB3 ASP- 62 13.23 +/- 0.86 0.003% * 0.4467% (0.85 0.02 0.02) = 0.000% HN LEU 31 - HB3 ASP- 62 20.93 +/- 0.67 0.000% * 0.5048% (0.96 0.02 0.02) = 0.000% HN LYS+ 38 - HB3 ASP- 62 23.20 +/- 0.58 0.000% * 0.2117% (0.40 0.02 0.02) = 0.000% Distance limit 3.13 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 = 0.981, support = 1.96, residual support = 5.33: QB LYS+ 66 - HA LEU 63 2.76 +/- 0.50 95.339% * 47.1872% (1.00 1.88 5.50) = 95.706% kept QB LYS+ 65 - HA LEU 63 5.22 +/- 0.33 4.009% * 50.2961% (0.57 3.55 1.58) = 4.290% kept HG LEU 123 - HA LEU 63 7.09 +/- 1.10 0.595% * 0.2836% (0.57 0.02 0.02) = 0.004% HB2 LEU 71 - HA LEU 63 11.30 +/- 0.58 0.035% * 0.2636% (0.53 0.02 0.02) = 0.000% HB VAL 41 - HA LEU 63 13.68 +/- 0.49 0.010% * 0.4739% (0.95 0.02 0.02) = 0.000% HG2 PRO 93 - HA LEU 63 15.64 +/- 0.72 0.004% * 0.4493% (0.90 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 63 17.07 +/- 0.65 0.003% * 0.4185% (0.84 0.02 0.02) = 0.000% QB LYS+ 102 - HA LEU 63 16.62 +/- 0.65 0.003% * 0.3441% (0.69 0.02 0.02) = 0.000% HB3 PRO 52 - HA LEU 63 17.50 +/- 1.21 0.002% * 0.2836% (0.57 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.04 A, kept. Peak 2765 (7.29, 3.50, 57.67 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 1.61, residual support = 5.49: HN LYS+ 66 - HA LEU 63 3.44 +/- 0.21 96.090% * 95.3983% (0.53 1.61 5.50) = 99.954% kept QD PHE 60 - HA LEU 63 6.97 +/- 0.36 1.607% * 2.1702% (0.97 0.02 11.19) = 0.038% QE PHE 59 - HA LEU 63 6.47 +/- 0.13 2.302% * 0.3043% (0.14 0.02 0.39) = 0.008% HN LYS+ 81 - HA LEU 63 24.52 +/- 0.53 0.001% * 2.1272% (0.95 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.04 A, kept. Peak 2766 (7.59, 3.50, 57.67 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 7.54, residual support = 243.2: O HN LEU 63 - HA LEU 63 2.76 +/- 0.03 99.985% * 99.0656% (1.00 7.54 243.17) = 100.000% kept HN ILE 56 - HA LEU 63 13.38 +/- 0.53 0.008% * 0.2611% (0.99 0.02 0.02) = 0.000% HN LYS+ 111 - HA LEU 63 14.29 +/- 0.44 0.005% * 0.1913% (0.73 0.02 0.02) = 0.000% HZ2 TRP 87 - HA LEU 63 19.36 +/- 0.41 0.001% * 0.0813% (0.31 0.02 0.02) = 0.000% HN ALA 84 - HA LEU 63 22.64 +/- 0.50 0.000% * 0.1913% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HA LEU 63 21.43 +/- 0.85 0.000% * 0.1282% (0.49 0.02 0.02) = 0.000% HE21 GLN 32 - HA LEU 63 23.46 +/- 0.89 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 = 11.2: T HA PHE 60 - HB2 LEU 63 2.29 +/- 0.32 99.820% * 98.4768% (0.49 10.00 1.50 11.19) = 100.000% kept HA ALA 120 - HB2 LEU 63 9.72 +/- 0.72 0.058% * 0.1419% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 LEU 63 7.67 +/- 0.18 0.089% * 0.0472% (0.18 1.00 0.02 1.58) = 0.000% QB SER 117 - HB2 LEU 63 11.54 +/- 0.51 0.012% * 0.2644% (0.98 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 LEU 63 12.03 +/- 0.69 0.010% * 0.2490% (0.92 1.00 0.02 0.02) = 0.000% HB THR 94 - HB2 LEU 63 13.24 +/- 0.28 0.004% * 0.2340% (0.87 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 LEU 63 11.89 +/- 0.63 0.007% * 0.0601% (0.22 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 LEU 63 18.64 +/- 0.70 0.001% * 0.2603% (0.97 1.00 0.02 0.02) = 0.000% QB SER 48 - HB2 LEU 63 18.69 +/- 0.60 0.000% * 0.2062% (0.76 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 LEU 63 21.58 +/- 0.33 0.000% * 0.0601% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.98 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 = 7.25, residual support = 55.0: HN ALA 64 - HB2 LEU 63 2.81 +/- 0.18 100.000% *100.0000% (0.57 7.25 54.96) = 100.000% kept Distance limit 3.62 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 = 2.62, residual support = 19.2: QE PHE 72 - HB2 LEU 63 3.21 +/- 0.61 99.982% * 99.3419% (0.99 2.62 19.16) = 100.000% kept HN ALA 47 - HB2 LEU 63 15.36 +/- 0.65 0.013% * 0.3433% (0.45 0.02 0.02) = 0.000% HD22 ASN 28 - HB2 LEU 63 18.34 +/- 0.70 0.005% * 0.3148% (0.41 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.03 A, kept. Peak 2770 (7.59, 1.34, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 7.95, residual support = 243.2: O HN LEU 63 - HB2 LEU 63 2.18 +/- 0.09 99.991% * 99.1134% (1.00 7.95 243.17) = 100.000% kept HN ILE 56 - HB2 LEU 63 11.48 +/- 0.55 0.005% * 0.2477% (0.99 0.02 0.02) = 0.000% HN LYS+ 111 - HB2 LEU 63 12.63 +/- 0.41 0.003% * 0.1815% (0.73 0.02 0.02) = 0.000% HZ2 TRP 87 - HB2 LEU 63 16.92 +/- 0.43 0.000% * 0.0771% (0.31 0.02 0.02) = 0.000% HN ALA 84 - HB2 LEU 63 19.78 +/- 0.49 0.000% * 0.1815% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 LEU 63 19.06 +/- 0.87 0.000% * 0.1216% (0.49 0.02 0.02) = 0.000% HE21 GLN 32 - HB2 LEU 63 22.16 +/- 1.00 0.000% * 0.0771% (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 = 4.54, residual support = 42.5: HN ASP- 62 - HB2 LEU 63 4.34 +/- 0.08 99.771% * 98.5489% (0.76 4.54 42.54) = 99.999% kept HN PHE 55 - HB2 LEU 63 13.62 +/- 0.66 0.110% * 0.5095% (0.90 0.02 0.02) = 0.001% HN LEU 31 - HB2 LEU 63 15.86 +/- 0.81 0.045% * 0.4745% (0.84 0.02 0.02) = 0.000% HN ARG+ 54 - HB2 LEU 63 14.75 +/- 0.69 0.068% * 0.2335% (0.41 0.02 0.02) = 0.000% HN ALA 88 - HB2 LEU 63 21.54 +/- 0.34 0.007% * 0.2335% (0.41 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.27 A, kept. Peak 2772 (6.48, 0.88, 41.55 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 6.8, residual support = 55.0: HN ALA 64 - HB3 LEU 63 3.33 +/- 0.36 100.000% *100.0000% (0.57 6.80 54.96) = 100.000% kept Distance limit 3.95 A violated in 0 structures by 0.02 A, kept. Peak 2773 (6.72, 0.88, 41.55 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 3.08, residual support = 19.2: T HZ PHE 72 - HB3 LEU 63 3.03 +/- 0.91 99.974% * 99.9822% (0.87 10.00 3.08 19.16) = 100.000% kept HZ2 TRP 27 - HB3 LEU 63 14.28 +/- 0.88 0.026% * 0.0178% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.11 A, kept. Peak 2774 (7.59, 0.88, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 7.61, residual support = 243.2: O HN LEU 63 - HB3 LEU 63 3.45 +/- 0.06 99.923% * 99.0745% (1.00 7.61 243.17) = 100.000% kept HN ILE 56 - HB3 LEU 63 13.12 +/- 0.54 0.034% * 0.2586% (0.99 0.02 0.02) = 0.000% HN LYS+ 111 - HB3 LEU 63 13.62 +/- 0.45 0.027% * 0.1894% (0.73 0.02 0.02) = 0.000% HZ2 TRP 87 - HB3 LEU 63 16.83 +/- 0.47 0.008% * 0.0805% (0.31 0.02 0.02) = 0.000% HD21 ASN 28 - HB3 LEU 63 18.94 +/- 0.92 0.004% * 0.1270% (0.49 0.02 0.02) = 0.000% HN ALA 84 - HB3 LEU 63 20.33 +/- 0.54 0.002% * 0.1894% (0.73 0.02 0.02) = 0.000% HE21 GLN 32 - HB3 LEU 63 21.34 +/- 1.13 0.002% * 0.0805% (0.31 0.02 0.02) = 0.000% Distance limit 3.53 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 = 7.57, residual support = 243.2: HN LEU 63 - HG LEU 63 3.04 +/- 0.55 98.972% * 98.9438% (0.76 7.57 243.17) = 99.999% kept QE PHE 60 - HG LEU 63 7.81 +/- 0.92 0.952% * 0.0677% (0.20 0.02 11.19) = 0.001% HN ILE 56 - HG LEU 63 11.85 +/- 0.90 0.034% * 0.2213% (0.65 0.02 0.02) = 0.000% HN LYS+ 111 - HG LEU 63 12.03 +/- 0.73 0.034% * 0.0951% (0.28 0.02 0.02) = 0.000% HZ2 TRP 87 - HG LEU 63 18.06 +/- 0.81 0.004% * 0.2614% (0.76 0.02 0.02) = 0.000% HD21 ASN 28 - HG LEU 63 20.70 +/- 1.14 0.002% * 0.3157% (0.92 0.02 0.02) = 0.000% HN ALA 84 - HG LEU 63 21.21 +/- 0.77 0.001% * 0.0951% (0.28 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.12 A, kept. Peak 2776 (3.94, 0.58, 26.34 ppm): 30 chemical-shift based assignments, quality = 0.135, support = 3.1, residual support = 11.2: T HA PHE 60 - QD1 LEU 63 2.39 +/- 0.28 99.209% * 88.3934% (0.14 10.00 3.10 11.19) = 99.996% kept HA ALA 120 - QD1 LEU 63 7.23 +/- 0.33 0.181% * 0.6178% (0.95 1.00 0.02 0.02) = 0.001% HA LYS+ 121 - QD1 LEU 63 8.48 +/- 0.47 0.075% * 0.6029% (0.92 1.00 0.02 0.02) = 0.001% QB SER 117 - QD1 LEU 63 7.87 +/- 0.36 0.109% * 0.3962% (0.61 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - QD1 LEU 104 7.06 +/- 0.46 0.198% * 0.1476% (0.23 1.00 0.02 0.02) = 0.000% T HA PHE 60 - QD1 LEU 73 9.46 +/- 0.40 0.032% * 0.8839% (0.14 10.00 0.02 1.29) = 0.000% HA LYS+ 65 - QD1 LEU 63 8.52 +/- 0.18 0.057% * 0.3698% (0.57 1.00 0.02 1.58) = 0.000% HB THR 94 - QD1 LEU 63 9.72 +/- 0.24 0.027% * 0.6303% (0.97 1.00 0.02 0.02) = 0.000% HB THR 94 - QD1 LEU 73 11.10 +/- 0.75 0.014% * 0.6303% (0.97 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD1 LEU 104 9.79 +/- 0.45 0.025% * 0.1512% (0.23 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD1 LEU 73 12.12 +/- 0.96 0.009% * 0.4225% (0.65 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD1 LEU 63 11.91 +/- 0.53 0.008% * 0.4225% (0.65 1.00 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 73 12.56 +/- 0.62 0.006% * 0.4225% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QD1 LEU 73 12.64 +/- 0.40 0.005% * 0.3698% (0.57 1.00 0.02 0.02) = 0.000% QB SER 117 - QD1 LEU 104 10.36 +/- 0.44 0.019% * 0.0970% (0.15 1.00 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 73 14.37 +/- 0.39 0.003% * 0.6517% (1.00 1.00 0.02 0.02) = 0.000% T HA PHE 60 - QD1 LEU 104 12.08 +/- 0.60 0.008% * 0.2164% (0.03 10.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 63 15.29 +/- 0.54 0.002% * 0.5666% (0.87 1.00 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 63 15.61 +/- 0.53 0.001% * 0.6517% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - QD1 LEU 73 16.80 +/- 0.58 0.001% * 0.6029% (0.92 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD1 LEU 73 16.75 +/- 0.54 0.001% * 0.6178% (0.95 1.00 0.02 0.02) = 0.000% QB SER 117 - QD1 LEU 73 16.36 +/- 0.50 0.001% * 0.3962% (0.61 1.00 0.02 0.02) = 0.000% HB THR 94 - QD1 LEU 104 14.61 +/- 0.55 0.002% * 0.1543% (0.24 1.00 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 63 17.22 +/- 0.40 0.001% * 0.4225% (0.65 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 73 18.94 +/- 0.69 0.001% * 0.5666% (0.87 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QD1 LEU 104 15.25 +/- 0.85 0.002% * 0.0905% (0.14 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD1 LEU 104 16.56 +/- 1.54 0.002% * 0.1034% (0.16 1.00 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 104 19.21 +/- 0.65 0.000% * 0.1034% (0.16 1.00 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 104 22.47 +/- 0.69 0.000% * 0.1595% (0.24 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 104 24.13 +/- 0.63 0.000% * 0.1387% (0.21 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 = 2.68, residual support = 14.4: T HZ3 TRP 27 - QD1 LEU 73 2.67 +/- 1.05 96.539% * 98.4449% (0.49 10.00 2.68 14.38) = 99.994% kept HZ PHE 45 - QD1 LEU 73 6.82 +/- 0.89 3.213% * 0.1469% (0.73 1.00 0.02 0.02) = 0.005% T HZ3 TRP 27 - QD1 LEU 63 10.00 +/- 0.87 0.116% * 0.9844% (0.49 10.00 0.02 0.02) = 0.001% HZ PHE 45 - QD1 LEU 63 11.12 +/- 0.43 0.085% * 0.1469% (0.73 1.00 0.02 0.02) = 0.000% T HZ3 TRP 27 - QD1 LEU 104 12.82 +/- 1.04 0.022% * 0.2410% (0.12 10.00 0.02 0.02) = 0.000% HZ PHE 45 - QD1 LEU 104 13.80 +/- 0.48 0.024% * 0.0359% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 5 structures by 0.19 A, kept. Peak 2778 (7.28, 0.58, 26.34 ppm): 15 chemical-shift based assignments, quality = 0.613, support = 0.738, residual support = 3.89: QE PHE 59 - QD1 LEU 63 2.28 +/- 0.16 93.519% * 5.8958% (0.49 0.33 0.39) = 67.010% kept QD PHE 60 - QD1 LEU 63 4.04 +/- 0.64 5.331% * 49.2301% (0.87 1.57 11.19) = 31.897% kept HN LYS+ 66 - QD1 LEU 63 6.38 +/- 0.16 0.211% * 41.6643% (0.95 1.22 5.50) = 1.070% kept HN PHE 59 - QD1 LEU 63 5.22 +/- 0.38 0.740% * 0.1267% (0.18 0.02 0.39) = 0.011% QD PHE 60 - QD1 LEU 73 6.97 +/- 0.26 0.123% * 0.6275% (0.87 0.02 1.29) = 0.009% QE PHE 59 - QD1 LEU 73 9.02 +/- 0.51 0.028% * 0.3521% (0.49 0.02 0.02) = 0.001% HN LYS+ 66 - QD1 LEU 73 12.48 +/- 0.32 0.004% * 0.6843% (0.95 0.02 0.02) = 0.000% QE PHE 59 - QD1 LEU 104 9.09 +/- 0.47 0.025% * 0.0862% (0.12 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 73 11.73 +/- 0.63 0.006% * 0.3806% (0.53 0.02 0.02) = 0.000% QD PHE 60 - QD1 LEU 104 11.79 +/- 0.77 0.005% * 0.1536% (0.21 0.02 0.02) = 0.000% HN LYS+ 66 - QD1 LEU 104 12.91 +/- 0.64 0.003% * 0.1675% (0.23 0.02 0.02) = 0.000% HN PHE 59 - QD1 LEU 73 13.47 +/- 0.32 0.002% * 0.1267% (0.18 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 63 17.81 +/- 0.63 0.000% * 0.3806% (0.53 0.02 0.02) = 0.000% HN PHE 59 - QD1 LEU 104 15.12 +/- 0.53 0.001% * 0.0310% (0.04 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 104 22.24 +/- 0.88 0.000% * 0.0932% (0.13 0.02 0.02) = 0.000% Distance limit 2.96 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 = 0.764, support = 6.54, residual support = 243.1: HN LEU 63 - QD1 LEU 63 3.46 +/- 0.15 80.816% * 96.9439% (0.76 6.54 243.17) = 99.968% kept HD21 ASN 28 - QD1 LEU 73 6.49 +/- 0.74 2.484% * 0.3578% (0.92 0.02 0.14) = 0.011% QE PHE 60 - QD1 LEU 63 5.40 +/- 1.03 10.497% * 0.0767% (0.20 0.02 11.19) = 0.010% QE PHE 60 - QD1 LEU 73 5.84 +/- 0.63 4.195% * 0.0767% (0.20 0.02 1.29) = 0.004% HZ2 TRP 87 - QD1 LEU 73 7.30 +/- 0.74 1.073% * 0.2962% (0.76 0.02 0.02) = 0.004% HN ILE 56 - QD1 LEU 63 9.17 +/- 0.44 0.247% * 0.2508% (0.65 0.02 0.02) = 0.001% HN LYS+ 111 - QD1 LEU 63 8.85 +/- 0.39 0.309% * 0.1078% (0.28 0.02 0.02) = 0.000% HN LEU 63 - QD1 LEU 73 11.60 +/- 0.45 0.060% * 0.2962% (0.76 0.02 0.02) = 0.000% HN ALA 84 - QD1 LEU 73 10.58 +/- 0.67 0.105% * 0.1078% (0.28 0.02 0.02) = 0.000% HZ2 TRP 87 - QD1 LEU 63 13.23 +/- 0.59 0.028% * 0.2962% (0.76 0.02 0.02) = 0.000% HD21 ASN 28 - QD1 LEU 63 15.67 +/- 0.84 0.010% * 0.3578% (0.92 0.02 0.02) = 0.000% HN ILE 56 - QD1 LEU 73 15.32 +/- 0.38 0.011% * 0.2508% (0.65 0.02 0.02) = 0.000% HN LEU 63 - QD1 LEU 104 12.58 +/- 0.56 0.036% * 0.0725% (0.19 0.02 0.02) = 0.000% HZ2 TRP 87 - QD1 LEU 104 13.76 +/- 0.79 0.024% * 0.0725% (0.19 0.02 0.02) = 0.000% QE PHE 60 - QD1 LEU 104 12.03 +/- 1.64 0.063% * 0.0188% (0.05 0.02 0.02) = 0.000% HN ALA 84 - QD1 LEU 63 15.85 +/- 0.61 0.009% * 0.1078% (0.28 0.02 0.02) = 0.000% HN LYS+ 111 - QD1 LEU 73 16.03 +/- 0.66 0.009% * 0.1078% (0.28 0.02 0.02) = 0.000% HD21 ASN 28 - QD1 LEU 104 16.65 +/- 0.89 0.007% * 0.0876% (0.23 0.02 0.02) = 0.000% HN LYS+ 111 - QD1 LEU 104 15.21 +/- 0.39 0.012% * 0.0264% (0.07 0.02 0.02) = 0.000% HN ILE 56 - QD1 LEU 104 18.44 +/- 0.52 0.004% * 0.0614% (0.16 0.02 0.02) = 0.000% HN ALA 84 - QD1 LEU 104 19.23 +/- 0.87 0.003% * 0.0264% (0.07 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.05 A, kept. Peak 2782 (6.47, 2.84, 53.98 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.23, residual support = 19.6: O HN ALA 64 - HA ALA 64 2.82 +/- 0.03 100.000% *100.0000% (0.97 4.23 19.61) = 100.000% kept Distance limit 3.42 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 = 0.824, support = 3.09, residual support = 42.8: T QD PHE 72 - HA ALA 64 2.50 +/- 0.47 79.330% * 60.4788% (0.87 10.00 3.14 42.81) = 85.468% kept T HZ PHE 72 - HA ALA 64 3.61 +/- 0.57 20.666% * 39.4733% (0.57 10.00 2.81 42.81) = 14.532% kept QE PHE 45 - HA ALA 64 13.52 +/- 0.42 0.004% * 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 = 1.23, residual support = 4.0: HN LEU 67 - HA ALA 64 3.05 +/- 0.22 99.879% * 92.9065% (0.87 1.23 4.00) = 99.998% kept QE PHE 95 - HA ALA 64 10.16 +/- 0.54 0.089% * 1.7017% (0.98 0.02 0.02) = 0.002% HE3 TRP 27 - HA ALA 64 13.72 +/- 0.80 0.015% * 0.9829% (0.57 0.02 0.02) = 0.000% QD PHE 55 - HA ALA 64 15.47 +/- 0.80 0.007% * 1.1231% (0.65 0.02 0.02) = 0.000% HN THR 23 - HA ALA 64 17.36 +/- 0.37 0.003% * 1.7208% (0.99 0.02 0.02) = 0.000% HD2 HIS 22 - HA ALA 64 15.32 +/- 0.58 0.007% * 0.6516% (0.38 0.02 0.02) = 0.000% HD1 TRP 49 - HA ALA 64 24.23 +/- 1.57 0.000% * 0.9134% (0.53 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2786 (0.76, 0.40, 18.57 ppm): 9 chemical-shift based assignments, quality = 0.829, support = 2.34, residual support = 8.53: QG2 VAL 18 - QB ALA 64 2.43 +/- 0.58 97.572% * 57.4558% (0.84 2.33 8.63) = 98.735% kept QD2 LEU 73 - QB ALA 64 5.42 +/- 0.36 1.784% * 40.1668% (0.38 3.62 0.27) = 1.262% kept QD1 ILE 19 - QB ALA 64 7.02 +/- 0.38 0.366% * 0.2218% (0.38 0.02 0.02) = 0.001% QG1 VAL 43 - QB ALA 64 8.35 +/- 0.45 0.103% * 0.5792% (0.98 0.02 0.02) = 0.001% QG1 VAL 41 - QB ALA 64 9.67 +/- 0.50 0.043% * 0.5857% (0.99 0.02 0.02) = 0.000% QG2 THR 46 - QB ALA 64 9.28 +/- 0.41 0.058% * 0.4291% (0.73 0.02 0.02) = 0.000% HG LEU 31 - QB ALA 64 11.92 +/- 0.87 0.017% * 0.3109% (0.53 0.02 0.02) = 0.000% QD1 ILE 56 - QB ALA 64 9.55 +/- 0.37 0.049% * 0.1035% (0.18 0.02 0.02) = 0.000% QD2 LEU 104 - QB ALA 64 12.58 +/- 0.68 0.009% * 0.1473% (0.25 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.07 A, kept. Peak 2787 (1.44, 0.40, 18.57 ppm): 13 chemical-shift based assignments, quality = 0.909, support = 1.35, residual support = 6.38: QB ALA 61 - QB ALA 64 4.29 +/- 0.22 57.423% * 15.4322% (0.92 1.16 7.22) = 56.852% kept QG LYS+ 66 - QB ALA 64 5.90 +/- 0.42 9.027% * 28.1553% (0.98 1.99 8.96) = 16.306% kept HB3 LEU 67 - QB ALA 64 5.57 +/- 0.53 12.793% * 19.7836% (0.99 1.38 4.00) = 16.237% kept HG LEU 73 - QB ALA 64 7.15 +/- 0.39 2.861% * 22.7722% (0.87 1.82 0.27) = 4.180% kept HG LEU 67 - QB ALA 64 6.09 +/- 0.98 11.470% * 5.3158% (0.28 1.32 4.00) = 3.912% kept HG12 ILE 19 - QB ALA 64 6.61 +/- 0.48 5.166% * 7.5556% (0.65 0.81 0.02) = 2.504% kept HG LEU 40 - QB ALA 64 9.27 +/- 0.93 0.725% * 0.1085% (0.38 0.02 0.02) = 0.005% HB3 LEU 115 - QB ALA 64 10.59 +/- 0.48 0.258% * 0.1085% (0.38 0.02 0.02) = 0.002% QB ALA 110 - QB ALA 64 11.84 +/- 0.49 0.130% * 0.2099% (0.73 0.02 0.02) = 0.002% HG LEU 80 - QB ALA 64 14.00 +/- 0.98 0.052% * 0.2209% (0.76 0.02 0.02) = 0.001% HG2 LYS+ 102 - QB ALA 64 17.58 +/- 1.17 0.014% * 0.2209% (0.76 0.02 0.02) = 0.000% HB2 LEU 80 - QB ALA 64 14.52 +/- 0.94 0.041% * 0.0721% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 121 - QB ALA 64 14.41 +/- 0.83 0.042% * 0.0446% (0.15 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.19 A, kept. Peak 2788 (1.44, 2.84, 53.98 ppm): 13 chemical-shift based assignments, quality = 0.911, support = 1.85, residual support = 4.97: HB3 LEU 67 - HA ALA 64 4.51 +/- 0.63 54.046% * 31.8039% (0.99 1.72 4.00) = 68.816% kept QG LYS+ 66 - HA ALA 64 6.11 +/- 0.47 10.032% * 45.6224% (0.98 2.50 8.96) = 18.324% kept HG LEU 67 - HA ALA 64 5.27 +/- 0.94 28.882% * 9.2856% (0.28 1.79 4.00) = 10.737% kept QB ALA 61 - HA ALA 64 6.78 +/- 0.16 4.580% * 11.4527% (0.92 0.67 7.22) = 2.100% kept HG LEU 73 - HA ALA 64 9.12 +/- 0.40 0.796% * 0.3234% (0.87 0.02 0.27) = 0.010% HG12 ILE 19 - HA ALA 64 9.20 +/- 0.37 0.768% * 0.2412% (0.65 0.02 0.02) = 0.007% HG LEU 40 - HA ALA 64 9.52 +/- 1.05 0.691% * 0.1399% (0.38 0.02 0.02) = 0.004% HB3 LEU 115 - HA ALA 64 12.83 +/- 0.55 0.102% * 0.1399% (0.38 0.02 0.02) = 0.001% QB ALA 110 - HA ALA 64 14.99 +/- 0.55 0.039% * 0.2707% (0.73 0.02 0.02) = 0.000% HG LEU 80 - HA ALA 64 18.14 +/- 1.13 0.013% * 0.2849% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ALA 64 19.73 +/- 1.43 0.008% * 0.2849% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 64 15.66 +/- 1.09 0.032% * 0.0575% (0.15 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 64 18.86 +/- 1.04 0.010% * 0.0930% (0.25 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.12 A, kept. Peak 2789 (2.28, 0.40, 18.57 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 2.74, residual support = 42.8: T HB3 PHE 72 - QB ALA 64 2.65 +/- 0.37 98.582% * 99.3598% (0.76 10.00 2.74 42.81) = 99.998% kept QG GLU- 15 - QB ALA 64 7.05 +/- 0.94 0.757% * 0.1230% (0.95 1.00 0.02 0.02) = 0.001% HB2 ASP- 44 - QB ALA 64 6.71 +/- 0.53 0.462% * 0.1128% (0.87 1.00 0.02 0.02) = 0.001% QG GLU- 14 - QB ALA 64 8.89 +/- 0.76 0.095% * 0.1086% (0.84 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - QB ALA 64 9.21 +/- 0.53 0.079% * 0.0443% (0.34 1.00 0.02 0.02) = 0.000% QB MET 11 - QB ALA 64 14.32 +/- 1.90 0.018% * 0.1166% (0.90 1.00 0.02 0.02) = 0.000% QG GLN 90 - QB ALA 64 17.78 +/- 0.94 0.001% * 0.0893% (0.69 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QB ALA 64 15.35 +/- 0.95 0.004% * 0.0228% (0.18 1.00 0.02 0.02) = 0.000% HG2 MET 92 - QB ALA 64 17.63 +/- 0.78 0.001% * 0.0228% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.01 A, kept. Peak 2790 (3.74, 0.40, 18.57 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 2.53, residual support = 7.22: T HA ALA 61 - QB ALA 64 3.04 +/- 0.31 98.747% * 99.8142% (1.00 10.00 2.53 7.22) = 99.999% kept HD2 PRO 68 - QB ALA 64 6.78 +/- 0.53 1.063% * 0.0923% (0.92 1.00 0.02 0.02) = 0.001% HD3 PRO 58 - QB ALA 64 9.31 +/- 0.34 0.127% * 0.0487% (0.49 1.00 0.02 0.02) = 0.000% HA VAL 75 - QB ALA 64 10.87 +/- 0.26 0.055% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA VAL 24 - QB ALA 64 14.93 +/- 0.53 0.008% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.48 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 = 8.63: HA VAL 18 - QB ALA 64 2.84 +/- 0.27 99.511% * 92.8642% (0.90 1.84 8.63) = 99.997% kept HA VAL 70 - QB ALA 64 7.33 +/- 0.63 0.422% * 0.4639% (0.41 0.02 0.02) = 0.002% HA GLN 116 - QB ALA 64 11.07 +/- 0.44 0.033% * 0.4639% (0.41 0.02 0.02) = 0.000% HA LYS+ 33 - QB ALA 64 13.10 +/- 0.44 0.012% * 0.8193% (0.73 0.02 0.02) = 0.000% HA GLU- 29 - QB ALA 64 14.75 +/- 0.48 0.006% * 0.9787% (0.87 0.02 0.02) = 0.000% HA GLN 32 - QB ALA 64 14.75 +/- 0.45 0.006% * 0.8193% (0.73 0.02 0.02) = 0.000% HA SER 48 - QB ALA 64 15.80 +/- 0.55 0.004% * 1.0674% (0.95 0.02 0.02) = 0.000% HD2 PRO 52 - QB ALA 64 16.03 +/- 1.02 0.004% * 0.5936% (0.53 0.02 0.02) = 0.000% HB2 SER 82 - QB ALA 64 19.02 +/- 0.57 0.001% * 1.0674% (0.95 0.02 0.02) = 0.000% HA ALA 88 - QB ALA 64 20.30 +/- 0.46 0.001% * 0.8623% (0.76 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 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 2.96 +/- 0.29 99.654% * 94.1679% (0.49 10.00 1.22 2.45) = 99.990% kept T HA VAL 42 - QB ALA 64 8.22 +/- 0.48 0.274% * 3.1016% (0.98 10.00 0.02 0.02) = 0.009% T HA PHE 55 - QB ALA 64 12.63 +/- 1.09 0.021% * 2.1736% (0.69 10.00 0.02 0.02) = 0.000% HA THR 46 - QB ALA 64 12.30 +/- 0.74 0.024% * 0.1301% (0.41 1.00 0.02 0.02) = 0.000% HA ALA 110 - QB ALA 64 13.06 +/- 0.48 0.016% * 0.1188% (0.38 1.00 0.02 0.02) = 0.000% HA SER 37 - QB ALA 64 14.31 +/- 0.61 0.009% * 0.1540% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 90 - QB ALA 64 18.60 +/- 0.89 0.002% * 0.1540% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.91 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 = 8.63: HN VAL 18 - QB ALA 64 2.99 +/- 0.33 99.961% * 99.5979% (1.00 2.25 8.63) = 100.000% kept HN SER 13 - QB ALA 64 12.39 +/- 1.27 0.028% * 0.2467% (0.28 0.02 0.02) = 0.000% HN GLU- 29 - QB ALA 64 14.19 +/- 0.53 0.010% * 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 = 0.867, support = 5.07, residual support = 42.8: T QD PHE 72 - QB ALA 64 2.53 +/- 0.32 96.429% * 99.8558% (0.87 10.00 5.07 42.81) = 99.998% kept HZ PHE 72 - QB ALA 64 4.71 +/- 0.48 3.550% * 0.0652% (0.57 1.00 0.02 42.81) = 0.002% QE PHE 45 - QB ALA 64 10.73 +/- 0.37 0.020% * 0.0791% (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 = 4.23, residual support = 19.6: O HN ALA 64 - QB ALA 64 2.08 +/- 0.09 100.000% *100.0000% (0.57 4.23 19.61) = 100.000% kept Distance limit 3.00 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 = 6.09, residual support = 161.0: O HN LYS+ 65 - HA LYS+ 65 2.81 +/- 0.04 99.996% * 99.9630% (0.71 6.09 160.99) = 100.000% kept HN LYS+ 65 - HA LYS+ 121 15.24 +/- 0.55 0.004% * 0.0370% (0.08 0.02 0.02) = 0.000% Distance limit 3.17 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 = 0.838, support = 0.0199, residual support = 0.0199: HN GLY 16 - HA LYS+ 65 7.18 +/- 0.80 68.334% * 34.8898% (0.87 0.02 0.02) = 95.562% kept HN SER 117 - HA LYS+ 121 8.31 +/- 0.51 31.096% * 3.1809% (0.08 0.02 0.02) = 3.965% kept HN SER 117 - HA LYS+ 65 17.36 +/- 0.42 0.369% * 28.1870% (0.71 0.02 0.02) = 0.417% HN SER 82 - HA LYS+ 65 26.63 +/- 0.55 0.027% * 26.7825% (0.67 0.02 0.02) = 0.029% HN GLY 16 - HA LYS+ 121 20.09 +/- 1.16 0.160% * 3.9373% (0.10 0.02 0.02) = 0.025% HN SER 82 - HA LYS+ 121 29.81 +/- 0.75 0.014% * 3.0224% (0.08 0.02 0.02) = 0.002% Distance limit 3.34 A violated in 20 structures by 3.35 A, eliminated. Peak unassigned. Peak 2799 (6.93, 0.40, 18.57 ppm): 1 chemical-shift based assignment, quality = 0.309, support = 4.86, residual support = 28.2: HN LYS+ 65 - QB ALA 64 2.67 +/- 0.22 100.000% *100.0000% (0.31 4.86 28.22) = 100.000% kept Distance limit 3.21 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 = 42.8: QE PHE 72 - HA ALA 64 2.49 +/- 0.27 99.999% * 99.3459% (0.65 4.07 42.81) = 100.000% kept HD22 ASN 28 - HA ALA 64 18.02 +/- 0.67 0.001% * 0.6541% (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 = 1.78, residual support = 3.79: HA ASP- 62 - QB LYS+ 65 2.18 +/- 0.32 99.998% * 97.8135% (0.80 1.78 3.79) = 100.000% kept HA SER 117 - QB LYS+ 65 14.19 +/- 0.65 0.002% * 0.3062% (0.22 0.02 0.02) = 0.000% HB THR 26 - QB LYS+ 65 19.44 +/- 0.57 0.000% * 0.7785% (0.57 0.02 0.02) = 0.000% HA SER 82 - QB LYS+ 65 25.84 +/- 0.44 0.000% * 0.8896% (0.65 0.02 0.02) = 0.000% HA GLU- 25 - QB LYS+ 65 22.99 +/- 0.51 0.000% * 0.2122% (0.15 0.02 0.02) = 0.000% Distance limit 3.33 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 = 6.67, residual support = 161.0: O HN LYS+ 65 - QB LYS+ 65 2.23 +/- 0.13 100.000% *100.0000% (0.76 6.67 160.99) = 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 = 5.88, residual support = 26.9: HN LYS+ 66 - QB LYS+ 65 3.10 +/- 0.09 99.378% * 98.6941% (0.53 5.88 26.94) = 99.997% kept QD PHE 60 - QB LYS+ 65 7.56 +/- 0.36 0.494% * 0.6159% (0.97 0.02 0.02) = 0.003% QE PHE 59 - QB LYS+ 65 9.44 +/- 0.29 0.127% * 0.0864% (0.14 0.02 0.02) = 0.000% HN LYS+ 81 - QB LYS+ 65 23.31 +/- 0.48 0.001% * 0.6037% (0.95 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.15 A, kept. Peak 2804 (6.93, 1.50, 25.13 ppm): 1 chemical-shift based assignment, quality = 0.309, support = 5.41, residual support = 161.0: HN LYS+ 65 - HG2 LYS+ 65 2.80 +/- 0.53 100.000% *100.0000% (0.31 5.41 160.99) = 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 = 0.862, support = 5.26, residual support = 158.1: O T HA LYS+ 65 - HG3 LYS+ 65 2.98 +/- 0.75 96.157% * 57.2471% (0.87 10.00 5.27 160.99) = 98.060% kept T HA GLN 32 - HG3 LYS+ 33 6.20 +/- 0.89 2.781% * 39.1477% (0.59 10.00 4.44 13.68) = 1.939% kept HA2 GLY 16 - HG3 LYS+ 65 7.91 +/- 2.00 0.693% * 0.0528% (0.80 1.00 0.02 0.02) = 0.001% T HA GLN 32 - HG3 LYS+ 102 14.25 +/- 1.82 0.026% * 0.3689% (0.56 10.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 33 16.64 +/- 0.99 0.007% * 0.4944% (0.75 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 106 11.82 +/- 0.52 0.051% * 0.0375% (0.06 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 33 13.70 +/- 1.77 0.036% * 0.0456% (0.69 1.00 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 106 9.78 +/- 0.64 0.155% * 0.0049% (0.07 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 106 18.37 +/- 1.26 0.004% * 0.1903% (0.29 10.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HG3 LYS+ 106 19.12 +/- 0.83 0.003% * 0.2403% (0.36 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 102 15.93 +/- 1.46 0.008% * 0.0727% (0.11 10.00 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 65 14.33 +/- 0.67 0.015% * 0.0296% (0.45 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 106 20.74 +/- 0.65 0.002% * 0.2403% (0.36 10.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 65 22.92 +/- 1.02 0.001% * 0.4533% (0.69 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 65 18.01 +/- 0.59 0.004% * 0.0893% (0.14 10.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 102 24.62 +/- 1.35 0.001% * 0.4659% (0.71 10.00 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 106 14.51 +/- 0.33 0.015% * 0.0124% (0.19 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 65 20.42 +/- 1.47 0.002% * 0.0572% (0.87 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 106 15.77 +/- 0.82 0.008% * 0.0179% (0.27 1.00 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 106 16.84 +/- 0.81 0.005% * 0.0222% (0.34 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 33 22.12 +/- 1.39 0.001% * 0.0771% (0.12 10.00 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 102 20.84 +/- 1.07 0.002% * 0.0430% (0.65 1.00 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 33 20.96 +/- 1.32 0.002% * 0.0456% (0.69 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 65 20.60 +/- 1.40 0.002% * 0.0271% (0.41 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 102 19.54 +/- 1.44 0.002% * 0.0241% (0.36 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 102 21.95 +/- 1.07 0.001% * 0.0347% (0.53 1.00 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 65 20.39 +/- 1.23 0.002% * 0.0165% (0.25 1.00 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 65 19.67 +/- 0.96 0.003% * 0.0116% (0.18 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 33 22.23 +/- 1.24 0.001% * 0.0256% (0.39 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 102 25.19 +/- 1.98 0.001% * 0.0430% (0.65 1.00 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 102 19.06 +/- 0.84 0.003% * 0.0094% (0.14 1.00 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 65 26.28 +/- 0.89 0.000% * 0.0528% (0.80 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 33 24.70 +/- 1.24 0.001% * 0.0369% (0.56 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 106 23.48 +/- 1.39 0.001% * 0.0222% (0.34 1.00 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 33 20.84 +/- 0.93 0.002% * 0.0100% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 33 28.20 +/- 1.43 0.000% * 0.0494% (0.75 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 65 28.58 +/- 0.94 0.000% * 0.0427% (0.65 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 106 22.68 +/- 0.72 0.001% * 0.0114% (0.17 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 33 25.87 +/- 1.30 0.000% * 0.0234% (0.36 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 102 29.15 +/- 1.16 0.000% * 0.0466% (0.71 1.00 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 106 21.30 +/- 0.69 0.001% * 0.0069% (0.10 1.00 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 33 24.09 +/- 1.14 0.001% * 0.0142% (0.22 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 102 30.91 +/- 0.96 0.000% * 0.0221% (0.33 1.00 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 102 28.49 +/- 1.02 0.000% * 0.0134% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.07 A, kept. Peak 2806 (7.81, 1.38, 25.13 ppm): 12 chemical-shift based assignments, quality = 0.336, support = 2.79, residual support = 19.5: HN ASP- 105 - HG3 LYS+ 106 3.99 +/- 0.14 98.732% * 91.4746% (0.34 2.79 19.49) = 99.983% kept HN ASP- 105 - HG3 LYS+ 102 9.31 +/- 1.14 1.149% * 1.2698% (0.65 0.02 0.02) = 0.016% HN ALA 88 - HG3 LYS+ 106 14.47 +/- 0.84 0.048% * 0.4630% (0.24 0.02 0.02) = 0.000% HN ASP- 105 - HG3 LYS+ 33 17.43 +/- 0.76 0.015% * 1.3474% (0.69 0.02 0.02) = 0.000% HN ASP- 105 - HG3 LYS+ 65 19.59 +/- 0.51 0.007% * 1.5603% (0.80 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 65 16.06 +/- 1.53 0.028% * 0.3007% (0.15 0.02 0.02) = 0.000% HN ALA 88 - HG3 LYS+ 102 19.99 +/- 1.08 0.007% * 0.8978% (0.46 0.02 0.02) = 0.000% HN ALA 88 - HG3 LYS+ 33 22.81 +/- 1.22 0.003% * 0.9527% (0.49 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 106 19.01 +/- 0.51 0.009% * 0.1262% (0.06 0.02 0.02) = 0.000% HN ALA 88 - HG3 LYS+ 65 27.69 +/- 0.96 0.001% * 1.1032% (0.57 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 33 27.29 +/- 0.74 0.001% * 0.2596% (0.13 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 102 28.88 +/- 0.90 0.001% * 0.2447% (0.13 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.03 A, kept. Peak 2807 (7.29, 4.07, 57.65 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 5.02, residual support = 113.7: O HN LYS+ 66 - HA LYS+ 66 2.91 +/- 0.01 99.929% * 98.4727% (0.53 5.02 113.74) = 100.000% kept QD PHE 60 - HA LYS+ 66 10.68 +/- 0.19 0.041% * 0.7203% (0.97 0.02 0.02) = 0.000% QE PHE 59 - HA LYS+ 66 11.27 +/- 0.33 0.030% * 0.1010% (0.14 0.02 0.02) = 0.000% HN LYS+ 81 - HA LYS+ 66 28.62 +/- 0.41 0.000% * 0.7060% (0.95 0.02 0.02) = 0.000% Distance limit 3.17 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 = 4.97, residual support = 113.7: O HN LYS+ 66 - QB LYS+ 66 2.36 +/- 0.12 99.900% * 98.4588% (0.53 4.97 113.74) = 100.000% kept QD PHE 60 - QB LYS+ 66 8.54 +/- 0.30 0.045% * 0.7268% (0.97 0.02 0.02) = 0.000% QE PHE 59 - QB LYS+ 66 8.26 +/- 0.42 0.055% * 0.1019% (0.14 0.02 0.02) = 0.000% HN LYS+ 81 - QB LYS+ 66 24.57 +/- 0.41 0.000% * 0.7124% (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 = 4.67, residual support = 113.7: HN LYS+ 66 - QG LYS+ 66 2.73 +/- 0.46 92.980% * 98.2076% (0.53 4.67 113.74) = 99.997% kept HN LYS+ 66 - HG LEU 67 5.68 +/- 1.05 6.671% * 0.0323% (0.04 0.02 10.46) = 0.002% QD PHE 60 - QG LYS+ 66 8.76 +/- 0.57 0.089% * 0.7707% (0.97 0.02 0.02) = 0.001% QE PHE 59 - QG LYS+ 66 8.60 +/- 0.48 0.104% * 0.1081% (0.14 0.02 0.02) = 0.000% QD PHE 60 - HG LEU 67 9.93 +/- 0.70 0.070% * 0.0593% (0.07 0.02 0.02) = 0.000% QE PHE 59 - HG LEU 67 10.26 +/- 1.67 0.085% * 0.0083% (0.01 0.02 0.02) = 0.000% HN LYS+ 81 - QG LYS+ 66 24.88 +/- 0.69 0.000% * 0.7555% (0.95 0.02 0.02) = 0.000% HN LYS+ 81 - HG LEU 67 26.38 +/- 1.15 0.000% * 0.0582% (0.07 0.02 0.02) = 0.000% Distance limit 3.79 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 = 4.73, residual support = 113.7: HN LYS+ 66 - QD LYS+ 66 3.85 +/- 0.44 98.221% * 98.1339% (0.53 4.73 113.74) = 99.997% kept QD PHE 60 - QD LYS+ 66 9.98 +/- 0.71 0.339% * 0.7611% (0.97 0.02 0.02) = 0.003% QE PHE 59 - QD LYS+ 66 9.94 +/- 0.68 0.350% * 0.1067% (0.14 0.02 0.02) = 0.000% QE PHE 59 - HD2 LYS+ 121 8.79 +/- 0.74 0.998% * 0.0133% (0.02 0.02 0.02) = 0.000% QD PHE 60 - HD2 LYS+ 121 14.35 +/- 1.40 0.056% * 0.0946% (0.12 0.02 0.02) = 0.000% HN LYS+ 66 - HD2 LYS+ 121 15.30 +/- 1.11 0.034% * 0.0516% (0.07 0.02 0.02) = 0.000% HN LYS+ 81 - QD LYS+ 66 26.28 +/- 0.93 0.001% * 0.7460% (0.95 0.02 0.02) = 0.000% HN LYS+ 81 - HD2 LYS+ 121 28.69 +/- 0.91 0.001% * 0.0928% (0.12 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.01 A, kept. Peak 2811 (1.45, 1.98, 42.52 ppm): 13 chemical-shift based assignments, quality = 0.471, support = 3.02, residual support = 59.7: O T HB3 LEU 67 - HB2 LEU 67 1.75 +/- 0.00 92.054% * 75.4548% (0.47 10.00 2.96 59.66) = 97.595% kept O HG LEU 67 - HB2 LEU 67 2.69 +/- 0.21 7.863% * 21.7624% (0.53 1.00 5.14 59.66) = 2.404% kept T HG LEU 40 - HB2 LEU 67 8.67 +/- 2.40 0.024% * 0.9743% (0.61 10.00 0.02 0.02) = 0.000% QG LYS+ 66 - HB2 LEU 67 6.31 +/- 0.44 0.046% * 0.0974% (0.61 1.00 0.02 10.46) = 0.000% T HB3 LEU 115 - HB2 LEU 67 14.09 +/- 1.44 0.000% * 0.9743% (0.61 10.00 0.02 0.02) = 0.000% QB ALA 61 - HB2 LEU 67 9.03 +/- 0.73 0.006% * 0.0568% (0.35 1.00 0.02 0.02) = 0.000% HG LEU 73 - HB2 LEU 67 10.79 +/- 0.41 0.002% * 0.1126% (0.70 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HB2 LEU 67 14.82 +/- 1.61 0.000% * 0.3243% (0.20 10.00 0.02 0.02) = 0.000% QB ALA 120 - HB2 LEU 67 11.12 +/- 1.60 0.002% * 0.0324% (0.20 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HB2 LEU 67 11.12 +/- 1.34 0.002% * 0.0260% (0.16 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HB2 LEU 67 18.81 +/- 2.47 0.000% * 0.1164% (0.72 1.00 0.02 0.02) = 0.000% QB ALA 110 - HB2 LEU 67 16.61 +/- 1.04 0.000% * 0.0324% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 80 - HB2 LEU 67 20.34 +/- 1.21 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 = 59.7: O T QD1 LEU 67 - HB2 LEU 67 2.35 +/- 0.37 99.576% * 98.6993% (0.70 10.00 3.31 59.66) = 99.999% kept T QD2 LEU 40 - HB2 LEU 67 8.40 +/- 1.95 0.131% * 1.0025% (0.71 10.00 0.02 0.02) = 0.001% QD2 LEU 71 - HB2 LEU 67 7.25 +/- 0.78 0.284% * 0.0316% (0.22 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 LEU 67 14.24 +/- 1.43 0.003% * 0.0819% (0.58 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 LEU 67 14.68 +/- 1.79 0.003% * 0.0917% (0.65 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB2 LEU 67 16.69 +/- 0.82 0.001% * 0.0703% (0.50 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 LEU 67 15.61 +/- 1.68 0.002% * 0.0228% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.04 A, kept. Peak 2813 (5.01, 0.92, 24.07 ppm): 2 chemical-shift based assignments, quality = 0.526, support = 2.76, residual support = 59.7: HA LEU 67 - QD2 LEU 67 2.64 +/- 0.55 99.998% * 98.8214% (0.53 2.76 59.66) = 100.000% kept HA ASP- 76 - QD2 LEU 67 17.76 +/- 1.27 0.002% * 1.1786% (0.87 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 3 structures by 0.14 A, kept. Peak 2814 (1.47, 0.98, 27.63 ppm): 10 chemical-shift based assignments, quality = 0.726, support = 3.24, residual support = 59.6: O HG LEU 67 - QD1 LEU 67 2.11 +/- 0.02 99.065% * 83.1762% (0.73 1.00 3.24 59.66) = 99.969% kept T HG LEU 40 - QD1 LEU 67 6.79 +/- 1.99 0.517% * 4.2843% (0.61 10.00 0.02 0.02) = 0.027% HB3 LEU 40 - QD1 LEU 67 6.62 +/- 1.70 0.287% * 0.6521% (0.92 1.00 0.02 0.02) = 0.002% QB ALA 120 - QD1 LEU 67 8.41 +/- 2.45 0.078% * 0.7064% (1.00 1.00 0.02 0.02) = 0.001% T HG LEU 115 - QD1 LEU 67 11.74 +/- 2.41 0.006% * 7.0637% (1.00 10.00 0.02 0.02) = 0.001% T HG LEU 73 - QD1 LEU 67 9.18 +/- 1.32 0.026% * 1.2371% (0.18 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD1 LEU 67 11.09 +/- 1.40 0.007% * 2.1802% (0.31 10.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD1 LEU 67 11.09 +/- 2.10 0.008% * 0.4284% (0.61 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 67 12.23 +/- 1.59 0.004% * 0.0956% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 LEU 67 15.01 +/- 2.02 0.001% * 0.1761% (0.25 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 = 0.308, support = 3.31, residual support = 59.5: O T HB2 LEU 67 - QD1 LEU 67 2.35 +/- 0.37 98.315% * 75.9353% (0.31 10.00 3.31 59.66) = 99.804% kept HG2 PRO 68 - QD1 LEU 67 6.84 +/- 0.84 0.634% * 23.0048% (0.92 1.00 2.03 18.09) = 0.195% QB GLU- 15 - QD1 LEU 67 8.22 +/- 2.48 0.844% * 0.0684% (0.28 1.00 0.02 0.02) = 0.001% HB ILE 19 - QD1 LEU 67 9.46 +/- 2.06 0.095% * 0.2134% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD1 LEU 67 9.19 +/- 1.95 0.090% * 0.0684% (0.28 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD1 LEU 67 12.63 +/- 2.18 0.008% * 0.1970% (0.80 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QD1 LEU 67 12.22 +/- 2.05 0.008% * 0.1690% (0.69 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QD1 LEU 67 12.82 +/- 1.41 0.005% * 0.1787% (0.73 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - QD1 LEU 67 15.97 +/- 2.33 0.002% * 0.0548% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD1 LEU 67 19.43 +/- 1.94 0.001% * 0.1103% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.07 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 = 0.867, support = 2.28, residual support = 59.6: O QD2 LEU 67 - HG LEU 67 2.11 +/- 0.02 95.595% * 93.9692% (0.87 1.00 2.28 59.66) = 99.975% kept T QD1 LEU 40 - HG LEU 67 6.88 +/- 1.85 0.365% * 5.7650% (0.61 10.00 0.02 0.02) = 0.023% QD2 LEU 67 - QG LYS+ 66 5.46 +/- 1.33 1.078% * 0.0635% (0.07 1.00 0.02 10.46) = 0.001% QG2 ILE 119 - HG LEU 67 7.37 +/- 2.28 0.225% * 0.1467% (0.15 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - QG LYS+ 66 3.94 +/- 0.42 2.715% * 0.0113% (0.01 1.00 0.02 0.02) = 0.000% QD1 LEU 40 - QG LYS+ 66 8.66 +/- 0.67 0.023% * 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 = 0.397, support = 0.02, residual support = 0.02: QD1 LEU 104 - QD1 LEU 67 8.23 +/- 2.09 89.122% * 12.0360% (0.22 0.02 0.02) = 70.198% kept QG1 VAL 83 - QD1 LEU 67 14.41 +/- 0.87 6.719% * 34.9728% (0.65 0.02 0.02) = 15.377% kept QG2 ILE 89 - QD1 LEU 67 14.57 +/- 0.96 4.160% * 52.9912% (0.98 0.02 0.02) = 14.425% kept Distance limit 3.04 A violated in 20 structures by 4.99 A, eliminated. Peak unassigned. Peak 2818 (6.71, 0.98, 27.63 ppm): 3 chemical-shift based assignments, quality = 0.914, support = 3.76, residual support = 35.5: T HZ PHE 72 - QD1 LEU 67 2.62 +/- 0.78 75.980% * 75.7718% (0.97 10.00 3.98 35.54) = 90.828% kept T QD PHE 72 - QD1 LEU 67 4.11 +/- 1.02 24.015% * 24.2087% (0.41 10.00 1.50 35.54) = 9.172% kept QE PHE 45 - QD1 LEU 67 12.37 +/- 0.98 0.005% * 0.0196% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.02 A, kept. Peak 2819 (7.00, 0.98, 27.63 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.18, residual support = 35.5: QE PHE 72 - QD1 LEU 67 2.72 +/- 0.51 99.829% * 99.2851% (0.80 4.18 35.54) = 100.000% kept QD PHE 95 - QD1 LEU 67 9.22 +/- 1.41 0.169% * 0.1830% (0.31 0.02 0.02) = 0.000% HN ALA 47 - QD1 LEU 67 17.28 +/- 0.74 0.002% * 0.5318% (0.90 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2820 (4.10, 1.46, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.693, support = 0.0197, residual support = 0.0197: HA ALA 124 - HG LEU 67 10.04 +/- 2.88 41.385% * 6.6623% (0.84 1.00 0.02 0.02) = 72.658% kept T HA LEU 115 - HG LEU 67 14.47 +/- 2.47 3.493% * 15.7849% (0.20 10.00 0.02 0.02) = 14.531% kept T HA ARG+ 54 - HG LEU 67 20.53 +/- 1.09 0.320% * 57.9196% (0.73 10.00 0.02 0.02) = 4.882% kept HA ALA 124 - QG LYS+ 66 9.73 +/- 1.25 34.167% * 0.5129% (0.06 1.00 0.02 0.02) = 4.618% kept HA GLU- 36 - HG LEU 67 18.23 +/- 1.59 1.006% * 7.5452% (0.95 1.00 0.02 0.02) = 2.001% kept HA LEU 115 - QG LYS+ 66 10.96 +/- 0.53 15.992% * 0.1215% (0.02 1.00 0.02 0.02) = 0.512% HA ASN 28 - HG LEU 67 19.24 +/- 1.27 0.631% * 1.7758% (0.22 1.00 0.02 0.02) = 0.295% HA ARG+ 54 - QG LYS+ 66 15.18 +/- 1.08 2.182% * 0.4459% (0.06 1.00 0.02 0.02) = 0.256% HA LYS+ 81 - HG LEU 67 26.33 +/- 0.93 0.082% * 7.9057% (0.99 1.00 0.02 0.02) = 0.171% HA GLU- 36 - QG LYS+ 66 21.46 +/- 0.73 0.287% * 0.5808% (0.07 1.00 0.02 0.02) = 0.044% HA LYS+ 81 - QG LYS+ 66 24.58 +/- 0.85 0.124% * 0.6086% (0.08 1.00 0.02 0.02) = 0.020% HA ASN 28 - QG LYS+ 66 20.90 +/- 0.77 0.330% * 0.1367% (0.02 1.00 0.02 0.02) = 0.012% Distance limit 3.82 A violated in 20 structures by 4.24 A, eliminated. Peak unassigned. Peak 2821 (5.02, 1.46, 26.01 ppm): 4 chemical-shift based assignments, quality = 0.154, support = 3.84, residual support = 59.7: O HA LEU 67 - HG LEU 67 3.17 +/- 0.56 96.368% * 96.5717% (0.15 3.84 59.66) = 99.998% kept HA LEU 67 - QG LYS+ 66 5.89 +/- 0.14 3.626% * 0.0387% (0.01 0.02 10.46) = 0.002% HA ASP- 76 - HG LEU 67 20.77 +/- 0.93 0.002% * 3.1473% (0.97 0.02 0.02) = 0.000% HA ASP- 76 - QG LYS+ 66 18.74 +/- 0.70 0.003% * 0.2423% (0.07 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.02 A, kept. Peak 2822 (7.31, 1.46, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.298, support = 0.0198, residual support = 0.0198: QD PHE 60 - HG LEU 67 9.93 +/- 0.70 22.493% * 5.4059% (0.18 0.02 0.02) = 43.995% kept QE PHE 95 - HG LEU 67 12.85 +/- 1.24 5.076% * 11.5851% (0.38 0.02 0.02) = 21.277% kept HE3 TRP 27 - HG LEU 67 16.78 +/- 1.04 0.946% * 26.7757% (0.87 0.02 0.02) = 9.163% kept QD PHE 60 - QG LYS+ 66 8.76 +/- 0.57 44.009% * 0.4162% (0.01 0.02 0.02) = 6.626% kept QD PHE 55 - HG LEU 67 17.80 +/- 1.80 0.733% * 24.7171% (0.80 0.02 0.02) = 6.559% kept QE PHE 95 - QG LYS+ 66 10.04 +/- 0.62 19.356% * 0.8918% (0.03 0.02 0.02) = 6.246% kept QD PHE 55 - QG LYS+ 66 12.33 +/- 0.97 6.092% * 1.9027% (0.06 0.02 0.02) = 4.194% kept HN THR 23 - HG LEU 67 20.87 +/- 1.74 0.278% * 10.5293% (0.34 0.02 0.02) = 1.059% kept HE3 TRP 27 - QG LYS+ 66 17.66 +/- 0.80 0.645% * 2.0612% (0.07 0.02 0.02) = 0.481% HN LYS+ 81 - HG LEU 67 26.38 +/- 1.15 0.060% * 13.8391% (0.45 0.02 0.02) = 0.302% HN THR 23 - QG LYS+ 66 20.89 +/- 0.68 0.232% * 0.8106% (0.03 0.02 0.02) = 0.068% HN LYS+ 81 - QG LYS+ 66 24.88 +/- 0.69 0.081% * 1.0653% (0.03 0.02 0.02) = 0.031% Distance limit 3.62 A violated in 20 structures by 3.98 A, eliminated. Peak unassigned. Peak 2823 (1.99, 1.43, 42.52 ppm): 10 chemical-shift based assignments, quality = 0.292, support = 2.96, residual support = 59.7: O T HB2 LEU 67 - HB3 LEU 67 1.75 +/- 0.00 99.931% * 95.9469% (0.29 10.00 2.96 59.66) = 100.000% kept HG2 PRO 68 - HB3 LEU 67 6.61 +/- 0.31 0.037% * 0.2870% (0.87 1.00 0.02 18.09) = 0.000% T HB ILE 19 - HB3 LEU 67 11.41 +/- 0.83 0.001% * 2.6965% (0.82 10.00 0.02 0.02) = 0.000% QB GLU- 15 - HB3 LEU 67 8.53 +/- 1.92 0.027% * 0.0864% (0.26 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HB3 LEU 67 10.45 +/- 1.35 0.003% * 0.0864% (0.26 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HB3 LEU 67 16.79 +/- 1.87 0.000% * 0.2489% (0.76 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HB3 LEU 67 16.33 +/- 1.56 0.000% * 0.2135% (0.65 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HB3 LEU 67 16.36 +/- 1.02 0.000% * 0.2257% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB3 LEU 67 20.95 +/- 1.86 0.000% * 0.0692% (0.21 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HB3 LEU 67 23.57 +/- 0.72 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 20.46 +/- 0.84 100.000% *100.0000% (0.54 0.02 0.02) = 100.000% kept Distance limit 3.52 A violated in 20 structures by 16.93 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 = 59.7: O HN LEU 67 - HB3 LEU 67 3.45 +/- 0.44 99.943% * 97.7307% (0.54 4.82 59.66) = 100.000% kept QE PHE 95 - HB3 LEU 67 12.87 +/- 1.28 0.043% * 0.1419% (0.19 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 LEU 67 18.07 +/- 1.57 0.006% * 0.6219% (0.82 0.02 0.02) = 0.000% HD2 HIS 22 - HB3 LEU 67 18.75 +/- 0.75 0.005% * 0.7028% (0.93 0.02 0.02) = 0.000% HN THR 23 - HB3 LEU 67 20.37 +/- 0.69 0.003% * 0.1596% (0.21 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 LEU 67 27.94 +/- 1.63 0.000% * 0.6430% (0.85 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.01 A, kept. Peak 2826 (5.01, 1.98, 42.52 ppm): 2 chemical-shift based assignments, quality = 0.382, support = 5.04, residual support = 59.7: O HA LEU 67 - HB2 LEU 67 2.74 +/- 0.24 99.999% * 99.3504% (0.38 5.04 59.66) = 100.000% kept HA ASP- 76 - HB2 LEU 67 19.43 +/- 0.70 0.001% * 0.6496% (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 = 3.13, residual support = 35.5: QE PHE 72 - HB2 LEU 67 2.30 +/- 0.44 99.991% * 99.0476% (0.58 3.13 35.54) = 100.000% kept QD PHE 95 - HB2 LEU 67 11.63 +/- 1.09 0.009% * 0.2438% (0.22 0.02 0.02) = 0.000% HN ALA 47 - HB2 LEU 67 20.81 +/- 0.84 0.000% * 0.7085% (0.65 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 2828 (7.35, 1.98, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.701, support = 5.06, residual support = 59.7: O HN LEU 67 - HB2 LEU 67 2.82 +/- 0.42 99.962% * 98.4488% (0.70 5.06 59.66) = 100.000% kept QE PHE 95 - HB2 LEU 67 11.97 +/- 0.86 0.023% * 0.2448% (0.44 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 LEU 67 18.05 +/- 1.71 0.004% * 0.1659% (0.30 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 LEU 67 17.87 +/- 0.99 0.002% * 0.3371% (0.61 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 LEU 67 15.54 +/- 0.89 0.005% * 0.0707% (0.13 0.02 0.02) = 0.000% HN THR 23 - HB2 LEU 67 19.60 +/- 0.75 0.001% * 0.2611% (0.47 0.02 0.02) = 0.000% QD PHE 55 - HB2 LEU 67 17.13 +/- 1.30 0.003% * 0.0899% (0.16 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 LEU 67 26.87 +/- 1.51 0.000% * 0.3818% (0.69 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.05 A, kept. Peak 2831 (6.72, 1.98, 42.52 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 2.96, residual support = 35.5: T HZ PHE 72 - HB2 LEU 67 3.26 +/- 0.71 99.992% * 99.9822% (0.63 10.00 2.96 35.54) = 100.000% kept HZ2 TRP 27 - HB2 LEU 67 16.51 +/- 1.23 0.008% * 0.0178% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.05 A, kept. Peak 2832 (3.78, 2.11, 31.99 ppm): 6 chemical-shift based assignments, quality = 0.564, support = 3.94, residual support = 65.2: O T HA VAL 24 - HB VAL 24 2.80 +/- 0.28 86.561% * 93.5153% (0.57 10.00 3.97 65.72) = 99.163% kept O HD2 PRO 68 - HB2 PRO 68 3.88 +/- 0.11 13.434% * 5.0857% (0.11 1.00 5.47 35.65) = 0.837% HA LYS+ 38 - HB2 PRO 68 15.04 +/- 1.23 0.004% * 0.1300% (0.79 1.00 0.02 0.02) = 0.000% T HA VAL 24 - HB2 PRO 68 23.85 +/- 1.12 0.000% * 1.1480% (0.70 10.00 0.02 0.02) = 0.000% HA LYS+ 38 - HB VAL 24 20.80 +/- 0.61 0.001% * 0.1059% (0.64 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - HB VAL 24 25.81 +/- 1.49 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 = 3.39, residual support = 65.7: O T QG1 VAL 24 - HB VAL 24 2.12 +/- 0.02 99.987% * 98.0584% (0.63 10.00 3.39 65.72) = 100.000% kept HB3 LEU 31 - HB VAL 24 11.73 +/- 0.57 0.004% * 0.0730% (0.47 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 PRO 68 13.18 +/- 1.81 0.003% * 0.0844% (0.54 1.00 0.02 0.02) = 0.000% T QG1 VAL 24 - HB2 PRO 68 22.10 +/- 1.10 0.000% * 1.2037% (0.77 10.00 0.02 0.02) = 0.000% QB ALA 20 - HB VAL 24 11.62 +/- 0.30 0.004% * 0.0210% (0.13 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 PRO 68 15.35 +/- 1.54 0.001% * 0.0791% (0.51 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB2 PRO 68 15.23 +/- 1.88 0.001% * 0.0258% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 PRO 68 18.31 +/- 0.81 0.000% * 0.0896% (0.57 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 PRO 68 20.60 +/- 1.86 0.000% * 0.1278% (0.82 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HB VAL 24 19.65 +/- 0.87 0.000% * 0.0644% (0.41 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB VAL 24 24.48 +/- 1.33 0.000% * 0.0687% (0.44 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB VAL 24 29.36 +/- 1.38 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 = 0.323, support = 5.87, residual support = 34.7: HN GLU- 25 - HB VAL 24 3.17 +/- 0.61 70.862% * 33.4054% (0.31 5.85 39.07) = 67.888% kept O HN ASN 69 - HB2 PRO 68 3.94 +/- 0.60 26.784% * 39.5228% (0.34 6.15 26.11) = 30.358% kept HN ASN 28 - HB VAL 24 5.71 +/- 0.26 2.330% * 26.2488% (0.66 2.14 14.05) = 1.754% kept HN ASP- 44 - HB VAL 24 13.15 +/- 0.71 0.019% * 0.1240% (0.33 0.02 0.02) = 0.000% HN ASP- 44 - HB2 PRO 68 16.55 +/- 0.59 0.004% * 0.1522% (0.41 0.02 0.02) = 0.000% HN ASN 28 - HB2 PRO 68 21.78 +/- 1.01 0.001% * 0.3018% (0.81 0.02 0.02) = 0.000% HN GLU- 25 - HB2 PRO 68 25.40 +/- 1.32 0.000% * 0.1402% (0.37 0.02 0.02) = 0.000% HN ASN 69 - HB VAL 24 24.59 +/- 0.82 0.000% * 0.1047% (0.28 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.04 A, kept. Peak 2835 (9.23, 2.11, 31.99 ppm): 2 chemical-shift based assignments, quality = 0.331, support = 4.68, residual support = 65.7: O HN VAL 24 - HB VAL 24 2.36 +/- 0.23 100.000% * 99.4786% (0.33 4.68 65.72) = 100.000% kept HN VAL 24 - HB2 PRO 68 25.72 +/- 1.27 0.000% * 0.5214% (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 = 3.08, residual support = 35.6: O HD3 PRO 68 - HG2 PRO 68 2.45 +/- 0.26 99.997% * 96.9155% (0.57 3.08 35.65) = 100.000% kept HB2 PHE 59 - HG2 PRO 68 15.14 +/- 1.62 0.003% * 0.3665% (0.33 0.02 0.02) = 0.000% QB PHE 55 - HG2 PRO 68 19.82 +/- 1.26 0.000% * 0.5754% (0.52 0.02 0.02) = 0.000% HB3 CYS 53 - HG2 PRO 68 22.77 +/- 1.62 0.000% * 0.7381% (0.67 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG2 PRO 68 24.31 +/- 1.95 0.000% * 0.7513% (0.69 0.02 0.02) = 0.000% HD3 PRO 93 - HG2 PRO 68 24.93 +/- 1.42 0.000% * 0.6532% (0.60 0.02 0.02) = 0.000% Distance limit 3.55 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 = 2.97, residual support = 35.6: O HD2 PRO 68 - HG2 PRO 68 2.73 +/- 0.25 99.973% * 98.8021% (0.63 2.97 35.65) = 100.000% kept HA ALA 61 - HG2 PRO 68 11.60 +/- 0.86 0.022% * 0.5514% (0.52 0.02 0.02) = 0.000% HA LYS+ 38 - HG2 PRO 68 16.08 +/- 1.54 0.003% * 0.1113% (0.11 0.02 0.02) = 0.000% HD3 PRO 58 - HG2 PRO 68 17.09 +/- 1.27 0.002% * 0.0976% (0.09 0.02 0.02) = 0.000% HA VAL 24 - HG2 PRO 68 24.49 +/- 0.76 0.000% * 0.4376% (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 = 0.516, support = 4.72, residual support = 104.9: O T HD2 ARG+ 54 - HG2 ARG+ 54 2.79 +/- 0.18 46.060% * 51.6973% (0.27 10.00 4.74 161.60) = 55.175% kept O HD3 PRO 68 - HG3 PRO 68 2.76 +/- 0.26 49.531% * 38.5273% (0.84 1.00 4.75 35.65) = 44.218% kept QB PHE 55 - HG2 ARG+ 54 5.66 +/- 1.18 3.702% * 7.0722% (0.20 1.00 3.57 2.44) = 0.607% HB3 CYS 53 - HG2 ARG+ 54 6.06 +/- 0.71 0.633% * 0.0508% (0.26 1.00 0.02 29.13) = 0.001% HD3 PRO 93 - HG2 ARG+ 54 9.06 +/- 0.82 0.058% * 0.0449% (0.23 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 ARG+ 54 11.20 +/- 1.24 0.013% * 0.0252% (0.13 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 PRO 68 15.60 +/- 1.86 0.002% * 0.0945% (0.49 1.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG3 PRO 68 25.05 +/- 2.22 0.000% * 1.9374% (1.00 10.00 0.02 0.02) = 0.000% QB PHE 55 - HG3 PRO 68 20.37 +/- 1.48 0.000% * 0.1484% (0.76 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HG3 PRO 68 23.25 +/- 1.86 0.000% * 0.1903% (0.98 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HG3 PRO 68 25.30 +/- 1.75 0.000% * 0.1684% (0.87 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HG2 ARG+ 54 22.89 +/- 1.13 0.000% * 0.0433% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.22 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 = 4.63, residual support = 35.6: O HD2 PRO 68 - HG3 PRO 68 2.44 +/- 0.25 99.846% * 98.1127% (0.92 1.00 4.63 35.65) = 100.000% kept HA ALA 61 - HG3 PRO 68 12.22 +/- 0.70 0.008% * 0.3510% (0.76 1.00 0.02 0.02) = 0.000% HD3 PRO 58 - HG2 ARG+ 54 8.14 +/- 0.97 0.137% * 0.0166% (0.04 1.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HG3 PRO 68 15.25 +/- 1.09 0.002% * 0.7087% (0.15 10.00 0.02 0.02) = 0.000% HA ALA 61 - HG2 ARG+ 54 13.44 +/- 1.17 0.005% * 0.0937% (0.20 1.00 0.02 0.02) = 0.000% HD3 PRO 58 - HG3 PRO 68 17.72 +/- 1.47 0.001% * 0.0622% (0.14 1.00 0.02 0.02) = 0.000% HA VAL 24 - HG3 PRO 68 24.35 +/- 1.02 0.000% * 0.2786% (0.61 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - HG2 ARG+ 54 23.73 +/- 1.41 0.000% * 0.1131% (0.25 1.00 0.02 0.02) = 0.000% HA VAL 24 - HG2 ARG+ 54 22.97 +/- 1.56 0.000% * 0.0743% (0.16 1.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HG2 ARG+ 54 31.49 +/- 0.99 0.000% * 0.1891% (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 = 35.6: O T HD3 PRO 68 - HD2 PRO 68 1.75 +/- 0.00 98.784% * 98.5022% (0.98 10.00 5.12 35.65) = 100.000% kept HB2 PHE 59 - HD3 PRO 58 3.86 +/- 0.30 0.965% * 0.0070% (0.07 1.00 0.02 37.66) = 0.000% QB PHE 55 - HD3 PRO 58 5.00 +/- 0.56 0.221% * 0.0076% (0.08 1.00 0.02 0.02) = 0.000% T HD3 PRO 93 - HD3 PRO 58 10.29 +/- 0.52 0.003% * 0.0732% (0.07 10.00 0.02 0.02) = 0.000% HB3 CYS 53 - HD3 PRO 58 7.86 +/- 0.88 0.016% * 0.0063% (0.06 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HD3 PRO 58 8.57 +/- 1.28 0.011% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HD2 PRO 68 14.29 +/- 1.36 0.000% * 0.0928% (0.92 1.00 0.02 0.02) = 0.000% T HD3 PRO 93 - HD2 PRO 68 23.95 +/- 1.49 0.000% * 0.9698% (0.97 10.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HD3 PRO 58 15.73 +/- 0.88 0.000% * 0.0743% (0.07 10.00 0.02 0.02) = 0.000% QB PHE 55 - HD2 PRO 68 19.38 +/- 1.11 0.000% * 0.1003% (1.00 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HD2 PRO 68 21.97 +/- 1.80 0.000% * 0.0839% (0.84 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HD2 PRO 68 24.03 +/- 2.13 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 = 35.6: O T HD2 PRO 68 - HD3 PRO 68 1.75 +/- 0.00 99.994% * 99.4504% (0.92 10.00 5.12 35.65) = 100.000% kept HA ALA 61 - HD3 PRO 68 10.23 +/- 0.67 0.003% * 0.0823% (0.76 1.00 0.02 0.02) = 0.000% T HD3 PRO 58 - HD3 PRO 93 10.29 +/- 0.52 0.003% * 0.0268% (0.02 10.00 0.02 0.02) = 0.000% T HD3 PRO 58 - HD3 PRO 68 15.73 +/- 0.88 0.000% * 0.1458% (0.14 10.00 0.02 0.02) = 0.000% HA ALA 61 - HD3 PRO 93 15.49 +/- 0.57 0.000% * 0.0151% (0.14 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HD3 PRO 68 15.89 +/- 0.80 0.000% * 0.0166% (0.15 1.00 0.02 0.02) = 0.000% T HD2 PRO 68 - HD3 PRO 93 23.95 +/- 1.49 0.000% * 0.1826% (0.17 10.00 0.02 0.02) = 0.000% HA VAL 24 - HD3 PRO 68 23.60 +/- 0.88 0.000% * 0.0653% (0.61 1.00 0.02 0.02) = 0.000% HA VAL 24 - HD3 PRO 93 18.40 +/- 0.61 0.000% * 0.0120% (0.11 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HD3 PRO 93 27.88 +/- 0.30 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 = 4.94, residual support = 18.1: O HA LEU 67 - HD3 PRO 68 2.48 +/- 0.29 99.957% * 99.1429% (0.53 4.94 18.09) = 100.000% kept HA ASP- 76 - HD3 PRO 93 9.43 +/- 0.57 0.042% * 0.1215% (0.16 0.02 0.02) = 0.000% HA ASP- 76 - HD3 PRO 68 22.00 +/- 0.95 0.000% * 0.6619% (0.87 0.02 0.02) = 0.000% HA LEU 67 - HD3 PRO 93 22.81 +/- 0.75 0.000% * 0.0737% (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 = 4.53, residual support = 18.1: O HA LEU 67 - HD2 PRO 68 2.32 +/- 0.15 99.996% * 99.1905% (0.53 4.53 18.09) = 100.000% kept HA ASP- 76 - HD3 PRO 58 13.56 +/- 0.69 0.003% * 0.0545% (0.07 0.02 0.02) = 0.000% HA ASP- 76 - HD2 PRO 68 22.17 +/- 1.41 0.000% * 0.7220% (0.87 0.02 0.02) = 0.000% HA LEU 67 - HD3 PRO 58 15.51 +/- 0.34 0.001% * 0.0330% (0.04 0.02 0.02) = 0.000% Distance limit 2.87 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 2.72 +/- 0.52 99.966% * 97.7644% (0.65 3.63 59.77) = 100.000% kept HN GLN 17 - HB2 ASN 69 11.02 +/- 1.54 0.030% * 0.6950% (0.84 0.02 0.02) = 0.000% HN ALA 61 - HB2 ASN 69 16.53 +/- 0.50 0.003% * 0.2568% (0.31 0.02 0.02) = 0.000% HE3 TRP 87 - HB2 ASN 69 23.61 +/- 1.07 0.000% * 0.5047% (0.61 0.02 0.02) = 0.000% HN TRP 87 - HB2 ASN 69 26.50 +/- 0.88 0.000% * 0.5716% (0.69 0.02 0.02) = 0.000% HN ALA 91 - HB2 ASN 69 29.36 +/- 1.25 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 = 5.44, residual support = 59.8: O HN ASN 69 - HB2 ASN 69 3.53 +/- 0.38 99.949% * 99.7851% (0.97 5.44 59.77) = 100.000% kept HN GLY 101 - HB2 ASN 69 13.64 +/- 1.17 0.047% * 0.0586% (0.15 0.02 0.02) = 0.000% HN ASN 28 - HB2 ASN 69 20.33 +/- 0.76 0.003% * 0.1562% (0.41 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.06 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 3.16 +/- 0.57 99.863% * 98.7942% (0.99 3.60 59.77) = 99.999% kept HN GLN 17 - HB3 ASN 69 11.08 +/- 1.51 0.135% * 0.5432% (0.98 0.02 0.02) = 0.001% HN TRP 87 - HB3 ASN 69 26.49 +/- 0.69 0.000% * 0.5529% (1.00 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 ASN 69 23.59 +/- 0.89 0.001% * 0.1097% (0.20 0.02 0.02) = 0.000% Distance limit 3.62 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 = 4.93, residual support = 59.8: O HN ASN 69 - HB3 ASN 69 3.40 +/- 0.32 99.966% * 99.7629% (0.97 4.93 59.77) = 100.000% kept HN GLY 101 - HB3 ASN 69 13.73 +/- 1.18 0.032% * 0.0647% (0.15 0.02 0.02) = 0.000% HN ASN 28 - HB3 ASN 69 20.49 +/- 0.72 0.002% * 0.1724% (0.41 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.01 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 3.79 +/- 0.11 98.941% * 89.7867% (0.20 3.07 59.77) = 99.988% kept HN GLN 17 - HA ASN 69 8.80 +/- 1.47 1.023% * 1.0077% (0.34 0.02 0.02) = 0.012% HN ALA 61 - HA ASN 69 15.13 +/- 0.34 0.025% * 2.3656% (0.80 0.02 0.02) = 0.001% HN TRP 27 - HA ASN 69 18.98 +/- 0.56 0.006% * 1.1088% (0.38 0.02 0.02) = 0.000% HE3 TRP 87 - HA ASN 69 22.98 +/- 0.72 0.002% * 2.9282% (0.99 0.02 0.02) = 0.000% HN ALA 91 - HA ASN 69 28.20 +/- 1.11 0.001% * 2.1453% (0.73 0.02 0.02) = 0.000% HN TRP 87 - HA ASN 69 25.53 +/- 0.49 0.001% * 0.6577% (0.22 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.15 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 15.33 +/- 1.93 100.000% *100.0000% (0.90 0.02 0.02) = 100.000% kept Distance limit 3.46 A violated in 20 structures by 11.87 A, eliminated. Peak unassigned. Peak 2852 (1.31, 4.01, 61.79 ppm): 21 chemical-shift based assignments, quality = 0.358, support = 0.0198, residual support = 0.0198: T QB ALA 88 - HB2 SER 82 10.06 +/- 0.34 4.226% * 37.0886% (0.42 10.00 0.02 0.02) = 41.347% kept QG2 THR 77 - HA SER 48 6.94 +/- 0.17 38.493% * 1.9923% (0.23 1.00 0.02 0.02) = 20.232% kept HG2 LYS+ 99 - HA VAL 70 7.93 +/- 0.98 21.122% * 3.6274% (0.41 1.00 0.02 0.02) = 20.213% kept QG2 THR 77 - HB2 SER 82 9.53 +/- 0.36 5.685% * 4.2379% (0.48 1.00 0.02 0.02) = 6.356% kept QG2 THR 23 - HB2 SER 82 7.75 +/- 1.06 24.322% * 0.9519% (0.11 1.00 0.02 0.02) = 6.108% kept HG2 LYS+ 38 - HA VAL 70 11.02 +/- 0.44 2.385% * 4.6421% (0.53 1.00 0.02 0.02) = 2.920% kept T QB ALA 88 - HA SER 48 15.20 +/- 0.36 0.348% * 17.4364% (0.20 10.00 0.02 0.02) = 1.602% kept HB2 LEU 31 - HA VAL 70 12.66 +/- 0.69 1.097% * 1.3614% (0.15 1.00 0.02 0.02) = 0.394% QG2 THR 77 - HA VAL 70 17.38 +/- 0.36 0.155% * 8.7452% (0.99 1.00 0.02 0.02) = 0.357% HB2 LEU 31 - HB2 SER 82 13.14 +/- 0.96 0.947% * 0.6597% (0.07 1.00 0.02 0.02) = 0.165% QG2 THR 23 - HA SER 48 13.15 +/- 0.66 0.850% * 0.4475% (0.05 1.00 0.02 0.02) = 0.100% QB ALA 88 - HA VAL 70 21.22 +/- 0.55 0.046% * 7.6536% (0.87 1.00 0.02 0.02) = 0.094% QG2 THR 23 - HA VAL 70 18.50 +/- 0.56 0.113% * 1.9644% (0.22 1.00 0.02 0.02) = 0.059% HG2 LYS+ 111 - HA VAL 70 22.61 +/- 0.65 0.032% * 1.7461% (0.20 1.00 0.02 0.02) = 0.015% HG2 LYS+ 38 - HB2 SER 82 24.68 +/- 1.11 0.020% * 2.2495% (0.25 1.00 0.02 0.02) = 0.012% HG2 LYS+ 99 - HB2 SER 82 24.57 +/- 1.19 0.021% * 1.7578% (0.20 1.00 0.02 0.02) = 0.010% HG2 LYS+ 111 - HA SER 48 19.44 +/- 0.77 0.080% * 0.3978% (0.05 1.00 0.02 0.02) = 0.008% HG2 LYS+ 111 - HB2 SER 82 25.18 +/- 0.97 0.018% * 0.8462% (0.10 1.00 0.02 0.02) = 0.004% HB2 LEU 31 - HA SER 48 22.85 +/- 0.80 0.032% * 0.3102% (0.04 1.00 0.02 0.02) = 0.003% HG2 LYS+ 99 - HA SER 48 29.73 +/- 0.60 0.006% * 0.8264% (0.09 1.00 0.02 0.02) = 0.001% HG2 LYS+ 38 - HA SER 48 32.67 +/- 0.52 0.004% * 1.0576% (0.12 1.00 0.02 0.02) = 0.001% Distance limit 3.37 A violated in 20 structures by 2.54 A, eliminated. Peak unassigned. Peak 2853 (8.14, 4.01, 61.79 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 5.32, residual support = 32.9: O HN LEU 71 - HA VAL 70 2.28 +/- 0.02 99.981% * 99.0931% (0.87 5.32 32.88) = 100.000% kept HN THR 26 - HB2 SER 82 9.95 +/- 0.81 0.017% * 0.0519% (0.12 0.02 0.02) = 0.000% HN GLU- 114 - HA VAL 70 20.09 +/- 0.74 0.000% * 0.2092% (0.49 0.02 0.02) = 0.000% HN THR 26 - HA VAL 70 18.53 +/- 0.40 0.000% * 0.1072% (0.25 0.02 0.02) = 0.000% HN GLN 116 - HA VAL 70 17.41 +/- 0.76 0.001% * 0.0582% (0.14 0.02 0.02) = 0.000% HN LEU 71 - HB2 SER 82 21.30 +/- 0.93 0.000% * 0.1806% (0.42 0.02 0.02) = 0.000% HN THR 26 - HA SER 48 18.66 +/- 0.79 0.000% * 0.0244% (0.06 0.02 0.02) = 0.000% HN GLU- 114 - HA SER 48 21.21 +/- 0.69 0.000% * 0.0477% (0.11 0.02 0.02) = 0.000% HN LEU 71 - HA SER 48 23.70 +/- 0.43 0.000% * 0.0849% (0.20 0.02 0.02) = 0.000% HN GLU- 114 - HB2 SER 82 27.12 +/- 0.86 0.000% * 0.1014% (0.24 0.02 0.02) = 0.000% HN GLN 116 - HA SER 48 20.98 +/- 0.85 0.000% * 0.0133% (0.03 0.02 0.02) = 0.000% HN GLN 116 - HB2 SER 82 27.46 +/- 0.85 0.000% * 0.0282% (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 = 0.985, support = 3.3, residual support = 35.7: T HZ PHE 72 - HB VAL 70 3.05 +/- 0.58 71.838% * 95.0245% (1.00 10.00 3.30 35.68) = 98.135% kept QD PHE 72 - HB VAL 70 3.77 +/- 0.56 27.168% * 4.7738% (0.31 1.00 3.25 35.68) = 1.864% kept T HZ PHE 72 - QG GLN 17 10.03 +/- 0.73 0.068% * 0.1765% (0.19 10.00 0.02 0.02) = 0.000% QD PHE 72 - QG GLN 17 6.65 +/- 0.63 0.905% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% QE PHE 45 - HB VAL 70 13.32 +/- 0.43 0.013% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% QE PHE 45 - QG GLN 17 14.50 +/- 0.70 0.008% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 1 structures by 0.03 A, kept. Peak 2855 (7.00, 2.20, 34.17 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 3.3, residual support = 35.7: QE PHE 72 - HB VAL 70 2.18 +/- 0.52 99.844% * 98.5990% (0.73 3.30 35.68) = 100.000% kept QE PHE 72 - QG GLN 17 8.00 +/- 0.71 0.130% * 0.1111% (0.13 0.02 0.02) = 0.000% QD PHE 95 - HB VAL 70 10.68 +/- 0.50 0.020% * 0.3090% (0.38 0.02 0.02) = 0.000% QD PHE 95 - QG GLN 17 13.10 +/- 0.52 0.005% * 0.0574% (0.07 0.02 0.02) = 0.000% HN ALA 47 - HB VAL 70 20.45 +/- 0.71 0.000% * 0.7788% (0.95 0.02 0.02) = 0.000% HN ALA 47 - QG GLN 17 17.30 +/- 0.95 0.001% * 0.1447% (0.18 0.02 0.02) = 0.000% Distance limit 3.27 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 = 81.7: O HN VAL 70 - HB VAL 70 2.54 +/- 0.21 99.951% * 99.6928% (0.76 4.31 81.66) = 100.000% kept HN VAL 70 - QG GLN 17 9.67 +/- 1.26 0.048% * 0.0859% (0.14 0.02 0.02) = 0.000% HN GLU- 79 - HB VAL 70 22.22 +/- 0.38 0.000% * 0.1867% (0.31 0.02 0.02) = 0.000% HN GLU- 79 - QG GLN 17 17.35 +/- 0.81 0.001% * 0.0347% (0.06 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.01 A, kept. Peak 2857 (8.01, 0.86, 24.07 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 4.85, residual support = 81.7: HN VAL 70 - QG1 VAL 70 2.53 +/- 0.43 99.995% * 98.2864% (0.28 4.85 81.66) = 100.000% kept HN THR 94 - QG1 VAL 70 14.43 +/- 0.44 0.004% * 0.5469% (0.38 0.02 0.02) = 0.000% HN GLU- 79 - QG1 VAL 70 19.99 +/- 0.30 0.001% * 1.1667% (0.80 0.02 0.02) = 0.000% Distance limit 3.22 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 = 1.43, residual support = 1.32: HN VAL 42 - QG2 VAL 70 3.82 +/- 0.26 91.296% * 60.5517% (0.52 1.45 1.39) = 95.310% kept HN LEU 73 - QG2 VAL 70 5.97 +/- 0.23 7.068% * 38.2043% (0.52 0.92 0.02) = 4.655% kept HN ILE 19 - QG2 VAL 70 7.73 +/- 0.47 1.636% * 1.2439% (0.77 0.02 0.02) = 0.035% Distance limit 3.68 A violated in 0 structures by 0.15 A, kept. Peak 2860 (1.46, 0.19, 63.87 ppm): 11 chemical-shift based assignments, quality = 0.657, support = 3.99, residual support = 32.6: T HG LEU 40 - QG2 VAL 70 2.78 +/- 0.59 45.207% * 69.5263% (0.80 10.00 3.99 32.65) = 69.892% kept T HB3 LEU 40 - QG2 VAL 70 2.72 +/- 0.84 47.253% * 28.6467% (0.33 10.00 3.99 32.65) = 30.101% kept HB3 LEU 67 - QG2 VAL 70 4.98 +/- 1.90 6.064% * 0.0194% (0.22 1.00 0.02 0.40) = 0.003% T HG LEU 73 - QG2 VAL 70 6.51 +/- 0.21 0.236% * 0.4508% (0.52 10.00 0.02 0.02) = 0.002% HG LEU 67 - QG2 VAL 70 5.65 +/- 1.36 1.040% * 0.0691% (0.79 1.00 0.02 0.40) = 0.002% T HB3 LEU 115 - QG2 VAL 70 10.64 +/- 0.63 0.013% * 0.6953% (0.80 10.00 0.02 0.02) = 0.000% T HG LEU 115 - QG2 VAL 70 11.86 +/- 0.81 0.007% * 0.4508% (0.52 10.00 0.02 0.02) = 0.000% QG LYS+ 66 - QG2 VAL 70 7.67 +/- 0.54 0.102% * 0.0312% (0.36 1.00 0.02 0.02) = 0.000% QB ALA 120 - QG2 VAL 70 9.14 +/- 0.53 0.032% * 0.0451% (0.52 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QG2 VAL 70 11.41 +/- 1.02 0.009% * 0.0533% (0.61 1.00 0.02 0.02) = 0.000% QB ALA 61 - QG2 VAL 70 8.88 +/- 0.46 0.037% * 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 = 0.578, support = 3.17, residual support = 35.7: T HZ PHE 72 - QG2 VAL 70 3.12 +/- 0.68 54.430% * 46.7974% (0.52 10.00 4.44 35.68) = 51.299% kept T QD PHE 72 - QG2 VAL 70 3.21 +/- 0.45 45.490% * 53.1587% (0.64 10.00 1.84 35.68) = 48.701% kept QE PHE 45 - QG2 VAL 70 9.65 +/- 0.35 0.079% * 0.0439% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.01 A, kept. Peak 2862 (6.99, 0.19, 63.87 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.44, residual support = 35.7: QE PHE 72 - QG2 VAL 70 2.61 +/- 0.49 99.987% * 99.6110% (0.80 4.44 35.68) = 100.000% kept HD22 ASN 28 - QG2 VAL 70 12.98 +/- 0.53 0.010% * 0.1530% (0.27 0.02 0.02) = 0.000% HN ALA 47 - QG2 VAL 70 16.22 +/- 0.32 0.003% * 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 = 6.44, residual support = 32.9: HN LEU 71 - QG2 VAL 70 2.27 +/- 0.15 99.948% * 99.3848% (0.76 6.44 32.88) = 100.000% kept HN PHE 60 - QG2 VAL 70 8.91 +/- 0.46 0.032% * 0.0442% (0.11 0.02 0.02) = 0.000% HN THR 118 - QG2 VAL 70 10.35 +/- 0.58 0.013% * 0.0907% (0.22 0.02 0.02) = 0.000% HN GLN 116 - QG2 VAL 70 12.13 +/- 0.64 0.005% * 0.1717% (0.42 0.02 0.02) = 0.000% HN GLU- 114 - QG2 VAL 70 14.28 +/- 0.57 0.002% * 0.3087% (0.76 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 2864 (6.70, 0.86, 24.07 ppm): 3 chemical-shift based assignments, quality = 0.65, support = 2.03, residual support = 35.7: T HZ PHE 72 - QG1 VAL 70 3.49 +/- 0.51 85.792% * 87.7699% (0.65 10.00 2.03 35.68) = 97.769% kept QD PHE 72 - QG1 VAL 70 4.84 +/- 0.39 14.145% * 12.1478% (0.80 1.00 2.24 35.68) = 2.231% kept QE PHE 45 - QG1 VAL 70 11.95 +/- 0.36 0.063% * 0.0823% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.03 A, kept. Peak 2865 (4.88, 1.80, 44.15 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 1.93, residual support = 3.93: HA VAL 41 - HB2 LEU 71 2.61 +/- 0.50 99.975% * 98.3506% (0.92 1.93 3.93) = 100.000% kept HA HIS 122 - HB2 LEU 71 12.23 +/- 0.82 0.014% * 1.0650% (0.97 0.02 0.02) = 0.000% HA PHE 45 - HB2 LEU 71 13.35 +/- 0.32 0.010% * 0.4142% (0.38 0.02 0.02) = 0.000% HA MET 92 - HB2 LEU 71 20.94 +/- 0.31 0.001% * 0.1703% (0.15 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2866 (8.16, 1.80, 44.15 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.29, residual support = 137.1: O HN LEU 71 - HB2 LEU 71 2.72 +/- 0.19 99.987% * 99.3699% (0.95 6.29 137.12) = 100.000% kept HN PHE 60 - HB2 LEU 71 13.09 +/- 0.42 0.009% * 0.0452% (0.14 0.02 0.02) = 0.000% HN THR 118 - HB2 LEU 71 16.68 +/- 0.43 0.002% * 0.0929% (0.28 0.02 0.02) = 0.000% HN GLN 116 - HB2 LEU 71 18.60 +/- 0.58 0.001% * 0.1758% (0.53 0.02 0.02) = 0.000% HN GLU- 114 - HB2 LEU 71 20.73 +/- 0.48 0.001% * 0.3161% (0.95 0.02 0.02) = 0.000% Distance limit 3.24 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 = 6.21, residual support = 137.1: O HN LEU 71 - HB3 LEU 71 2.49 +/- 0.46 99.989% * 99.3621% (0.95 6.21 137.12) = 100.000% kept HN PHE 60 - HB3 LEU 71 13.97 +/- 0.56 0.008% * 0.0458% (0.14 0.02 0.02) = 0.000% HN GLN 116 - HB3 LEU 71 19.45 +/- 0.62 0.001% * 0.1780% (0.53 0.02 0.02) = 0.000% HN THR 118 - HB3 LEU 71 17.47 +/- 0.51 0.002% * 0.0941% (0.28 0.02 0.02) = 0.000% HN GLU- 114 - HB3 LEU 71 21.73 +/- 0.51 0.000% * 0.3201% (0.95 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 = 4.94, residual support = 137.1: O HB2 LEU 71 - HG LEU 71 2.50 +/- 0.07 98.875% * 97.5030% (0.97 4.94 137.12) = 99.998% kept HB VAL 41 - HG LEU 71 6.87 +/- 1.08 0.698% * 0.1993% (0.49 0.02 3.93) = 0.001% HB3 GLN 17 - HG13 ILE 19 7.22 +/- 0.87 0.260% * 0.0286% (0.07 0.02 0.02) = 0.000% HB2 LEU 71 - HG13 ILE 19 8.22 +/- 1.01 0.108% * 0.0566% (0.14 0.02 0.02) = 0.000% QB LYS+ 102 - HG LEU 71 13.08 +/- 1.51 0.006% * 0.4094% (1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG LEU 71 12.41 +/- 1.30 0.010% * 0.1993% (0.49 0.02 0.02) = 0.000% QB LYS+ 66 - HG LEU 71 12.68 +/- 0.84 0.006% * 0.2812% (0.69 0.02 0.02) = 0.000% QB LYS+ 65 - HG LEU 71 13.62 +/- 0.52 0.004% * 0.4013% (0.98 0.02 0.02) = 0.000% QB LYS+ 65 - HG13 ILE 19 11.63 +/- 0.71 0.011% * 0.0575% (0.14 0.02 0.02) = 0.000% HG12 ILE 103 - HG LEU 71 13.50 +/- 0.70 0.004% * 0.1397% (0.34 0.02 0.02) = 0.000% HB VAL 41 - HG13 ILE 19 12.83 +/- 1.44 0.008% * 0.0286% (0.07 0.02 0.02) = 0.000% QB LYS+ 66 - HG13 ILE 19 13.10 +/- 0.53 0.005% * 0.0403% (0.10 0.02 0.02) = 0.000% HG2 PRO 93 - HG LEU 71 21.06 +/- 1.13 0.000% * 0.3779% (0.92 0.02 0.02) = 0.000% HG LEU 123 - HG LEU 71 17.88 +/- 1.22 0.001% * 0.0632% (0.15 0.02 0.02) = 0.000% QB LYS+ 102 - HG13 ILE 19 18.99 +/- 1.16 0.001% * 0.0587% (0.14 0.02 0.02) = 0.000% HG2 PRO 93 - HG13 ILE 19 20.33 +/- 0.94 0.000% * 0.0542% (0.13 0.02 0.02) = 0.000% HG12 ILE 103 - HG13 ILE 19 18.95 +/- 1.02 0.001% * 0.0200% (0.05 0.02 0.02) = 0.000% HB3 PRO 52 - HG LEU 71 24.09 +/- 1.48 0.000% * 0.0632% (0.15 0.02 0.02) = 0.000% HG LEU 123 - HG13 ILE 19 19.91 +/- 1.46 0.000% * 0.0091% (0.02 0.02 0.02) = 0.000% HB3 PRO 52 - HG13 ILE 19 22.94 +/- 1.06 0.000% * 0.0091% (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 = 6.7, residual support = 137.1: HN LEU 71 - QD2 LEU 71 3.67 +/- 0.22 99.848% * 99.7011% (0.87 6.70 137.12) = 100.000% kept HN THR 26 - QD2 LEU 71 11.32 +/- 0.71 0.138% * 0.0855% (0.25 0.02 0.02) = 0.000% HN GLU- 114 - QD2 LEU 71 19.54 +/- 0.40 0.005% * 0.1669% (0.49 0.02 0.02) = 0.000% HN GLN 116 - QD2 LEU 71 17.42 +/- 0.57 0.009% * 0.0464% (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 = 5.4, residual support = 20.0: HN PHE 72 - QD2 LEU 71 3.04 +/- 0.23 99.972% * 99.5759% (0.73 5.40 20.05) = 100.000% kept HN LEU 104 - QD2 LEU 71 12.09 +/- 0.37 0.028% * 0.4241% (0.84 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.04 A, kept. Peak 2875 (8.96, 5.27, 56.60 ppm): 4 chemical-shift based assignments, quality = 0.612, support = 5.08, residual support = 39.2: O HN LEU 73 - HA PHE 72 2.23 +/- 0.04 93.857% * 77.0909% (0.61 5.14 39.80) = 98.360% kept HN VAL 42 - HA PHE 72 3.76 +/- 0.41 5.349% * 22.5438% (0.61 1.50 5.95) = 1.639% kept HN ILE 19 - HA PHE 72 4.99 +/- 0.25 0.792% * 0.0655% (0.13 0.02 0.02) = 0.001% HN LYS+ 106 - HA PHE 72 13.51 +/- 0.40 0.002% * 0.2997% (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 = 5.14, residual support = 86.1: O HN PHE 72 - HA PHE 72 2.93 +/- 0.00 99.977% * 99.9166% (0.71 5.14 86.12) = 100.000% kept HN LEU 104 - HA PHE 72 11.88 +/- 0.38 0.023% * 0.0834% (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 = 39.8: HG LEU 73 - HA PHE 72 3.79 +/- 0.12 94.785% * 89.0589% (0.37 2.51 39.80) = 99.934% kept HG12 ILE 19 - HA PHE 72 7.67 +/- 0.41 1.532% * 1.4055% (0.74 0.02 0.02) = 0.025% HB3 LEU 67 - HA PHE 72 8.48 +/- 1.02 1.008% * 1.2633% (0.66 0.02 35.54) = 0.015% QB ALA 61 - HA PHE 72 8.65 +/- 0.28 0.694% * 1.4055% (0.74 0.02 0.02) = 0.012% HB3 LYS+ 74 - HA PHE 72 8.21 +/- 0.48 1.014% * 0.5987% (0.31 0.02 0.02) = 0.007% QG LYS+ 66 - HA PHE 72 10.59 +/- 0.72 0.223% * 1.0004% (0.52 0.02 0.32) = 0.003% QB LEU 98 - HA PHE 72 9.07 +/- 0.51 0.551% * 0.2882% (0.15 0.02 0.02) = 0.002% HG LEU 80 - HA PHE 72 12.97 +/- 1.08 0.068% * 1.4531% (0.76 0.02 0.02) = 0.001% QB ALA 110 - HA PHE 72 13.83 +/- 0.43 0.042% * 1.4435% (0.76 0.02 0.02) = 0.001% HB2 LEU 80 - HA PHE 72 13.89 +/- 0.96 0.044% * 0.8833% (0.46 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA PHE 72 15.59 +/- 1.02 0.023% * 0.6529% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA PHE 72 16.44 +/- 1.03 0.016% * 0.5466% (0.29 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 2 structures by 0.43 A, kept. Peak 2878 (0.78, 2.83, 40.30 ppm): 6 chemical-shift based assignments, quality = 0.819, support = 5.58, residual support = 39.8: QD2 LEU 73 - HB2 PHE 72 3.96 +/- 0.14 96.750% * 98.9691% (0.82 5.58 39.80) = 99.996% kept QG1 VAL 43 - HB2 PHE 72 7.58 +/- 0.58 2.330% * 0.0716% (0.17 0.02 0.02) = 0.002% QG1 VAL 41 - HB2 PHE 72 9.48 +/- 0.32 0.542% * 0.1234% (0.28 0.02 0.02) = 0.001% HG LEU 31 - HB2 PHE 72 11.25 +/- 0.87 0.204% * 0.3245% (0.75 0.02 0.02) = 0.001% QD1 ILE 56 - HB2 PHE 72 11.69 +/- 0.50 0.156% * 0.3492% (0.81 0.02 0.02) = 0.001% HG3 LYS+ 121 - HB2 PHE 72 16.85 +/- 0.75 0.017% * 0.1622% (0.37 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 2 structures by 0.40 A, kept. Peak 2879 (0.40, 2.83, 40.30 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 2.57, residual support = 42.8: T QB ALA 64 - HB2 PHE 72 2.49 +/- 0.35 99.997% * 99.9825% (0.84 10.00 2.57 42.81) = 100.000% kept QB ALA 47 - HB2 PHE 72 15.02 +/- 0.77 0.003% * 0.0175% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.50 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 = 0.68, support = 5.57, residual support = 36.1: QD2 LEU 73 - HB3 PHE 72 4.43 +/- 0.21 29.887% * 93.7147% (0.72 6.17 39.80) = 88.916% kept QG2 VAL 18 - HB3 PHE 72 3.78 +/- 0.62 68.082% * 5.1217% (0.33 0.75 6.40) = 11.070% kept QG1 VAL 43 - HB3 PHE 72 7.59 +/- 0.50 1.281% * 0.2207% (0.53 0.02 0.02) = 0.009% QG1 VAL 41 - HB3 PHE 72 9.49 +/- 0.42 0.329% * 0.2914% (0.69 0.02 0.02) = 0.003% HG LEU 31 - HB3 PHE 72 11.32 +/- 0.87 0.130% * 0.3442% (0.82 0.02 0.02) = 0.001% QD1 ILE 56 - HB3 PHE 72 11.67 +/- 1.05 0.097% * 0.2060% (0.49 0.02 0.02) = 0.001% QG2 THR 46 - HB3 PHE 72 10.25 +/- 0.84 0.195% * 0.1012% (0.24 0.02 0.02) = 0.001% Distance limit 3.43 A violated in 2 structures by 0.24 A, kept. Peak 2881 (0.41, 2.28, 40.30 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 2.74, residual support = 42.8: T QB ALA 64 - HB3 PHE 72 2.65 +/- 0.37 99.966% * 99.9693% (0.63 10.00 2.74 42.81) = 100.000% kept QD1 LEU 115 - HB3 PHE 72 11.72 +/- 1.15 0.034% * 0.0307% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.01 A, kept. Peak 2882 (4.02, 2.83, 40.30 ppm): 9 chemical-shift based assignments, quality = 0.473, support = 1.5, residual support = 6.4: T HA VAL 18 - HB2 PHE 72 2.88 +/- 0.55 99.185% * 98.8643% (0.47 10.00 1.50 6.40) = 99.999% kept HA VAL 70 - HB2 PHE 72 7.65 +/- 0.49 0.450% * 0.2282% (0.82 1.00 0.02 35.68) = 0.001% HA1 GLY 16 - HB2 PHE 72 8.23 +/- 0.89 0.310% * 0.0647% (0.23 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB2 PHE 72 14.10 +/- 0.76 0.014% * 0.2282% (0.82 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB2 PHE 72 13.50 +/- 0.45 0.014% * 0.1779% (0.64 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HB2 PHE 72 13.35 +/- 0.74 0.015% * 0.1412% (0.51 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HB2 PHE 72 15.01 +/- 0.40 0.008% * 0.1412% (0.51 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 PHE 72 20.08 +/- 0.78 0.002% * 0.1133% (0.41 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 PHE 72 18.28 +/- 0.65 0.003% * 0.0408% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.03 A, kept. Peak 2883 (4.03, 2.28, 40.30 ppm): 8 chemical-shift based assignments, quality = 0.152, support = 2.24, residual support = 6.39: HA VAL 18 - HB3 PHE 72 3.00 +/- 0.68 98.955% * 70.7389% (0.15 1.00 2.24 6.40) = 99.962% kept HA VAL 70 - HB3 PHE 72 7.67 +/- 0.53 0.588% * 2.1856% (0.53 1.00 0.02 35.68) = 0.018% HA1 GLY 16 - HB3 PHE 72 8.26 +/- 1.25 0.375% * 2.6167% (0.63 1.00 0.02 0.02) = 0.014% T HA LYS+ 33 - HB3 PHE 72 13.54 +/- 0.87 0.018% * 11.1221% (0.27 10.00 0.02 0.02) = 0.003% HA GLN 116 - HB3 PHE 72 14.08 +/- 1.27 0.032% * 2.1856% (0.53 1.00 0.02 0.02) = 0.001% HB2 SER 37 - HB3 PHE 72 13.38 +/- 0.88 0.020% * 3.5321% (0.85 1.00 0.02 0.02) = 0.001% T HA GLU- 29 - HB3 PHE 72 15.03 +/- 0.69 0.010% * 7.1313% (0.17 10.00 0.02 0.02) = 0.001% HB2 SER 82 - HB3 PHE 72 20.09 +/- 0.86 0.002% * 0.4877% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.05 A, kept. Peak 2884 (6.69, 2.28, 40.30 ppm): 3 chemical-shift based assignments, quality = 0.865, support = 4.57, residual support = 86.1: O T QD PHE 72 - HB3 PHE 72 2.46 +/- 0.12 99.415% * 99.0530% (0.87 10.00 4.57 86.12) = 100.000% kept T QE PHE 45 - HB3 PHE 72 10.46 +/- 0.64 0.020% * 0.9164% (0.80 10.00 0.02 0.02) = 0.000% HZ PHE 72 - HB3 PHE 72 5.84 +/- 0.00 0.565% * 0.0306% (0.27 1.00 0.02 86.12) = 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 = 4.34, residual support = 86.1: O T QD PHE 72 - HB2 PHE 72 2.40 +/- 0.09 99.501% * 99.8767% (0.83 10.00 4.34 86.12) = 100.000% kept HZ PHE 72 - HB2 PHE 72 5.84 +/- 0.00 0.482% * 0.0309% (0.26 1.00 0.02 86.12) = 0.000% QE PHE 45 - HB2 PHE 72 10.46 +/- 0.71 0.017% * 0.0924% (0.77 1.00 0.02 0.02) = 0.000% Distance limit 3.42 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 = 5.04, residual support = 86.1: O HN PHE 72 - HB2 PHE 72 3.07 +/- 0.59 99.983% * 99.7630% (0.79 5.04 86.12) = 100.000% kept HN LEU 104 - HB2 PHE 72 14.17 +/- 0.31 0.017% * 0.2370% (0.47 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.09 A, kept. Peak 2887 (2.03, 5.57, 52.40 ppm): 12 chemical-shift based assignments, quality = 0.842, support = 0.0197, residual support = 4.45: HB2 GLN 30 - HA LEU 73 6.13 +/- 0.33 52.946% * 10.7462% (0.80 0.02 4.87) = 51.878% kept HG3 GLN 30 - HA LEU 73 6.81 +/- 1.05 32.470% * 13.3017% (0.99 0.02 4.87) = 39.380% kept HB2 GLN 17 - HA LEU 73 8.29 +/- 0.52 9.462% * 6.5324% (0.49 0.02 0.02) = 5.636% kept QB GLU- 15 - HA LEU 73 10.27 +/- 0.76 2.928% * 6.5324% (0.49 0.02 0.02) = 1.744% kept HB3 PRO 68 - HA LEU 73 14.10 +/- 1.46 0.506% * 11.6413% (0.87 0.02 0.02) = 0.537% HB ILE 119 - HA LEU 73 16.14 +/- 0.68 0.185% * 10.7462% (0.80 0.02 0.02) = 0.182% HB3 GLU- 25 - HA LEU 73 13.66 +/- 0.46 0.474% * 4.1422% (0.31 0.02 0.02) = 0.179% HB2 PRO 93 - HA LEU 73 13.10 +/- 0.77 0.654% * 2.9879% (0.22 0.02 0.02) = 0.178% HB VAL 108 - HA LEU 73 16.84 +/- 1.10 0.149% * 7.5980% (0.57 0.02 0.02) = 0.104% HB3 GLU- 100 - HA LEU 73 17.85 +/- 0.68 0.097% * 11.6413% (0.87 0.02 0.02) = 0.103% HB2 ARG+ 54 - HA LEU 73 18.44 +/- 1.04 0.087% * 6.5324% (0.49 0.02 0.02) = 0.052% HB2 LYS+ 111 - HA LEU 73 20.58 +/- 0.44 0.041% * 7.5980% (0.57 0.02 0.02) = 0.028% Distance limit 3.62 A violated in 19 structures by 1.89 A, eliminated. Peak unassigned. Peak 2888 (8.49, 5.57, 52.40 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 5.62, residual support = 41.7: O HN LYS+ 74 - HA LEU 73 2.42 +/- 0.11 99.978% * 98.7752% (0.69 5.62 41.69) = 100.000% kept HN THR 46 - HA LEU 73 10.12 +/- 0.49 0.020% * 0.1422% (0.28 0.02 0.02) = 0.000% HN MET 11 - HA LEU 73 20.34 +/- 2.79 0.001% * 0.4935% (0.97 0.02 0.02) = 0.000% HN LYS+ 112 - HA LEU 73 20.02 +/- 0.44 0.000% * 0.5102% (1.00 0.02 0.02) = 0.000% HN MET 92 - HA LEU 73 16.81 +/- 1.38 0.001% * 0.0789% (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 = 0.728, support = 5.89, residual support = 147.6: O HN LEU 73 - HA LEU 73 2.91 +/- 0.02 34.132% * 93.0595% (0.80 6.40 166.36) = 88.382% kept HN ILE 19 - HA LEU 73 2.60 +/- 0.42 65.648% * 6.3590% (0.18 2.00 4.47) = 11.616% kept HN VAL 42 - HA LEU 73 7.06 +/- 0.54 0.220% * 0.2907% (0.80 0.02 3.09) = 0.002% HN LYS+ 106 - HA LEU 73 16.71 +/- 0.45 0.001% * 0.2907% (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 = 6.19, residual support = 166.4: O HN LEU 73 - HB2 LEU 73 3.26 +/- 0.33 98.038% * 98.8310% (0.38 6.19 166.36) = 99.993% kept HN VAL 42 - HB2 LEU 73 6.36 +/- 0.86 1.954% * 0.3195% (0.38 0.02 3.09) = 0.006% HN LYS+ 106 - HB2 LEU 73 15.71 +/- 0.84 0.008% * 0.8495% (1.00 0.02 0.02) = 0.000% Distance limit 3.82 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 = 0.799, support = 2.0, residual support = 8.22: HA VAL 43 - HB2 LEU 73 3.79 +/- 0.73 98.444% * 87.9406% (0.80 1.00 2.00 8.24) = 99.809% kept T HA HIS 22 - HB2 LEU 73 8.35 +/- 0.46 1.502% * 10.9828% (1.00 10.00 0.02 0.02) = 0.190% HA ASN 69 - HB2 LEU 73 14.00 +/- 0.33 0.054% * 1.0765% (0.98 1.00 0.02 0.02) = 0.001% Distance limit 3.81 A violated in 4 structures by 0.29 A, kept. Peak 2892 (8.50, 1.38, 46.21 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 5.44, residual support = 41.7: HN LYS+ 74 - HB3 LEU 73 3.08 +/- 0.21 99.980% * 97.4976% (0.25 5.44 41.69) = 100.000% kept HN ASP- 78 - HB3 LEU 73 13.44 +/- 0.51 0.015% * 0.5907% (0.41 0.02 0.02) = 0.000% HN MET 11 - HB3 LEU 73 20.62 +/- 3.15 0.003% * 0.8135% (0.57 0.02 0.02) = 0.000% HN LYS+ 112 - HB3 LEU 73 21.35 +/- 0.48 0.001% * 1.0981% (0.76 0.02 0.02) = 0.000% Distance limit 3.98 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 = 0.774, support = 5.58, residual support = 162.6: HN LEU 73 - HG LEU 73 3.02 +/- 0.29 58.363% * 77.2598% (0.80 5.69 166.36) = 94.570% kept HN ILE 19 - HG12 ILE 19 3.56 +/- 0.31 24.638% * 5.9487% (0.06 6.13 170.88) = 3.074% kept HN VAL 42 - HG LEU 73 4.38 +/- 0.59 8.521% * 10.1864% (0.80 0.75 3.09) = 1.820% kept HN VAL 42 - HG LEU 40 5.30 +/- 1.11 4.389% * 5.7649% (0.15 2.28 0.99) = 0.531% HN ILE 19 - HG LEU 73 5.10 +/- 0.47 3.489% * 0.0594% (0.18 0.02 4.47) = 0.004% HN LEU 73 - HG12 ILE 19 7.44 +/- 0.33 0.305% * 0.0887% (0.26 0.02 4.47) = 0.001% HN VAL 42 - HG12 ILE 19 10.00 +/- 0.85 0.056% * 0.0887% (0.26 0.02 0.02) = 0.000% HN LEU 73 - HG LEU 40 9.35 +/- 1.24 0.088% * 0.0506% (0.15 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 40 10.73 +/- 0.47 0.032% * 0.0506% (0.15 0.02 0.02) = 0.000% HN LEU 73 - HG LEU 80 10.90 +/- 1.05 0.034% * 0.0331% (0.10 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 73 15.33 +/- 0.67 0.004% * 0.2716% (0.80 0.02 0.02) = 0.000% HN VAL 42 - HG LEU 80 13.25 +/- 0.97 0.010% * 0.0331% (0.10 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 115 10.92 +/- 0.45 0.029% * 0.0075% (0.02 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 40 12.26 +/- 1.11 0.016% * 0.0111% (0.03 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 80 12.53 +/- 1.13 0.015% * 0.0072% (0.02 0.02 0.02) = 0.000% HN LYS+ 106 - HG12 ILE 19 21.03 +/- 0.61 0.001% * 0.0887% (0.26 0.02 0.02) = 0.000% HN LEU 73 - HG LEU 115 14.49 +/- 1.18 0.006% * 0.0075% (0.02 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 80 19.12 +/- 0.94 0.001% * 0.0331% (0.10 0.02 0.02) = 0.000% HN VAL 42 - HG LEU 115 15.64 +/- 1.01 0.003% * 0.0075% (0.02 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 115 17.02 +/- 1.33 0.002% * 0.0016% (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 = 0.204, support = 0.02, residual support = 0.02: HN LEU 71 - HG LEU 40 4.76 +/- 0.72 77.700% * 2.8008% (0.05 0.02 0.02) = 44.126% kept HN LEU 71 - HG LEU 73 6.60 +/- 0.26 12.236% * 15.0226% (0.28 0.02 0.02) = 37.273% kept HN THR 26 - HG LEU 80 7.38 +/- 0.47 7.261% * 5.4916% (0.10 0.02 0.02) = 8.085% kept HN THR 26 - HG LEU 73 10.51 +/- 0.48 0.838% * 45.1304% (0.84 0.02 0.02) = 7.671% kept HN THR 26 - HG12 ILE 19 11.51 +/- 0.55 0.479% * 14.7389% (0.27 0.02 0.02) = 1.433% kept HN LEU 71 - HG12 ILE 19 9.80 +/- 0.78 1.364% * 4.9061% (0.09 0.02 0.02) = 1.357% kept HN THR 26 - HG LEU 40 19.20 +/- 1.11 0.018% * 8.4139% (0.16 0.02 0.02) = 0.031% HN LEU 71 - HG LEU 80 16.65 +/- 1.03 0.053% * 1.8280% (0.03 0.02 0.02) = 0.020% HN LEU 71 - HG LEU 115 17.03 +/- 1.00 0.045% * 0.4165% (0.01 0.02 0.02) = 0.004% HN THR 26 - HG LEU 115 25.87 +/- 1.30 0.004% * 1.2512% (0.02 0.02 0.02) = 0.001% Distance limit 3.82 A violated in 9 structures by 0.71 A, eliminated. Peak unassigned. Peak 2895 (8.97, 0.78, 24.39 ppm): 6 chemical-shift based assignments, quality = 0.375, support = 7.97, residual support = 166.3: HN LEU 73 - QD2 LEU 73 2.34 +/- 0.71 92.866% * 98.7012% (0.38 7.97 166.36) = 99.981% kept HN VAL 42 - QD2 LEU 73 3.80 +/- 0.75 6.843% * 0.2475% (0.38 0.02 3.09) = 0.018% HN LYS+ 106 - HG3 LYS+ 121 7.51 +/- 0.75 0.277% * 0.2244% (0.34 0.02 0.02) = 0.001% HN LYS+ 106 - QD2 LEU 73 12.67 +/- 1.31 0.005% * 0.6581% (1.00 0.02 0.02) = 0.000% HN VAL 42 - HG3 LYS+ 121 14.57 +/- 0.97 0.006% * 0.0844% (0.13 0.02 0.02) = 0.000% HN LEU 73 - HG3 LYS+ 121 17.03 +/- 0.92 0.002% * 0.0844% (0.13 0.02 0.02) = 0.000% Distance limit 3.52 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 = 5.8, residual support = 41.7: HN LYS+ 74 - QD2 LEU 73 4.03 +/- 0.19 99.776% * 96.7589% (0.25 5.80 41.69) = 99.999% kept HN ASP- 78 - QD2 LEU 73 12.52 +/- 0.76 0.125% * 0.5505% (0.41 0.02 0.02) = 0.001% HN LYS+ 112 - QD2 LEU 73 16.94 +/- 1.16 0.021% * 1.0234% (0.76 0.02 0.02) = 0.000% HN MET 11 - QD2 LEU 73 17.56 +/- 2.55 0.025% * 0.7581% (0.57 0.02 0.02) = 0.000% HN LYS+ 112 - HG3 LYS+ 121 14.98 +/- 0.97 0.045% * 0.3490% (0.26 0.02 0.02) = 0.000% HN LYS+ 74 - HG3 LYS+ 121 21.05 +/- 0.90 0.005% * 0.1139% (0.09 0.02 0.02) = 0.000% HN ASP- 78 - HG3 LYS+ 121 26.69 +/- 1.00 0.001% * 0.1877% (0.14 0.02 0.02) = 0.000% HN MET 11 - HG3 LYS+ 121 34.73 +/- 3.55 0.000% * 0.2585% (0.19 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 1 structures by 0.24 A, kept. Peak 2898 (8.50, 1.48, 36.69 ppm): 4 chemical-shift based assignments, quality = 0.2, support = 5.81, residual support = 178.0: O HN LYS+ 74 - HB2 LYS+ 74 2.97 +/- 0.30 99.909% * 97.6516% (0.20 5.81 178.04) = 99.999% kept HN ASP- 78 - HB2 LYS+ 74 10.63 +/- 0.82 0.087% * 0.5544% (0.33 0.02 0.02) = 0.000% HN LYS+ 112 - HB2 LYS+ 74 17.91 +/- 0.82 0.003% * 1.0306% (0.61 0.02 0.02) = 0.000% HN MET 11 - HB2 LYS+ 74 22.41 +/- 3.66 0.001% * 0.7635% (0.45 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.01 A, kept. Peak 2899 (8.51, 1.41, 36.69 ppm): 4 chemical-shift based assignments, quality = 0.416, support = 0.02, residual support = 27.4: HN VAL 75 - HB3 LYS+ 74 4.14 +/- 0.17 99.454% * 23.3279% (0.41 0.02 27.66) = 98.894% kept HN ASP- 78 - HB3 LYS+ 74 9.98 +/- 0.45 0.520% * 49.2209% (0.87 0.02 0.02) = 1.091% kept HN LYS+ 112 - HB3 LYS+ 74 18.85 +/- 0.90 0.013% * 17.5137% (0.31 0.02 0.02) = 0.010% HN MET 11 - HB3 LYS+ 74 22.20 +/- 3.55 0.013% * 9.9375% (0.18 0.02 0.02) = 0.005% Distance limit 3.57 A violated in 9 structures by 0.57 A, eliminated. Peak unassigned. Peak 2900 (8.52, 1.24, 25.23 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 5.66, residual support = 27.7: HN VAL 75 - HG2 LYS+ 74 3.04 +/- 0.68 99.788% * 99.5060% (0.84 5.66 27.66) = 99.999% kept HN ASP- 78 - HG2 LYS+ 74 8.94 +/- 1.24 0.203% * 0.4123% (0.98 0.02 0.02) = 0.001% HN VAL 75 - HG3 LYS+ 111 17.24 +/- 0.42 0.006% * 0.0376% (0.09 0.02 0.02) = 0.000% HN ASP- 78 - HG3 LYS+ 111 19.15 +/- 0.71 0.003% * 0.0441% (0.10 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.06 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 3.89 +/- 0.79 99.920% * 95.5857% (0.84 0.34 0.34) = 99.996% kept QD1 LEU 115 - HA THR 77 15.14 +/- 1.09 0.080% * 4.4143% (0.65 0.02 0.02) = 0.004% Distance limit 3.39 A violated in 4 structures by 0.53 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 = 37.6: O HN ASP- 78 - HB3 ASP- 78 2.94 +/- 0.32 99.938% * 99.5226% (0.95 3.95 37.58) = 100.000% kept HN VAL 75 - HB3 ASP- 78 10.19 +/- 0.45 0.062% * 0.4774% (0.90 0.02 0.02) = 0.000% Distance limit 3.41 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 = 5.0, residual support = 37.6: O HN ASP- 78 - HB2 ASP- 78 2.20 +/- 0.20 99.985% * 99.6218% (0.95 5.00 37.58) = 100.000% kept HN VAL 75 - HB2 ASP- 78 9.69 +/- 0.30 0.015% * 0.3782% (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 = 4.14, residual support = 53.6: O T HB3 GLU- 79 - HA GLU- 79 2.87 +/- 0.18 99.967% * 99.1581% (1.00 10.00 4.14 53.63) = 100.000% kept T HB2 GLN 90 - HA GLU- 79 11.76 +/- 0.89 0.024% * 0.6014% (0.61 10.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLU- 79 16.10 +/- 1.17 0.004% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLU- 79 15.61 +/- 0.76 0.004% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% QB GLU- 36 - HA GLU- 79 22.71 +/- 0.60 0.000% * 0.0983% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA GLU- 79 28.02 +/- 0.81 0.000% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.02 A, kept. Peak 2905 (2.38, 2.14, 31.53 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 3.44, residual support = 53.6: O QG GLU- 79 - HB3 GLU- 79 2.26 +/- 0.10 99.994% * 97.6797% (0.98 3.44 53.63) = 100.000% kept QG GLU- 79 - HB2 GLN 90 12.55 +/- 0.95 0.004% * 0.2113% (0.36 0.02 0.02) = 0.000% QG GLN 32 - HB3 GLU- 79 17.21 +/- 1.22 0.001% * 0.4433% (0.76 0.02 0.02) = 0.000% HB VAL 107 - HB3 GLU- 79 19.27 +/- 0.84 0.000% * 0.1291% (0.22 0.02 0.02) = 0.000% HB3 PHE 97 - HB3 GLU- 79 21.37 +/- 0.92 0.000% * 0.2385% (0.41 0.02 0.02) = 0.000% HB VAL 107 - HB2 GLN 90 17.62 +/- 0.57 0.000% * 0.0480% (0.08 0.02 0.02) = 0.000% HB2 GLU- 100 - HB3 GLU- 79 26.34 +/- 0.92 0.000% * 0.3984% (0.69 0.02 0.02) = 0.000% HB2 GLN 116 - HB3 GLU- 79 25.92 +/- 1.09 0.000% * 0.3284% (0.57 0.02 0.02) = 0.000% QG GLN 32 - HB2 GLN 90 23.61 +/- 1.39 0.000% * 0.1647% (0.28 0.02 0.02) = 0.000% HB3 PHE 97 - HB2 GLN 90 21.76 +/- 0.60 0.000% * 0.0886% (0.15 0.02 0.02) = 0.000% HB2 GLN 116 - HB2 GLN 90 24.33 +/- 0.57 0.000% * 0.1220% (0.21 0.02 0.02) = 0.000% HB2 GLU- 100 - HB2 GLN 90 28.83 +/- 0.66 0.000% * 0.1480% (0.26 0.02 0.02) = 0.000% Distance limit 2.48 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 = 0.988, support = 2.22, residual support = 5.05: HB2 ASP- 76 - HB3 GLU- 79 3.21 +/- 0.50 96.627% * 41.8492% (1.00 1.00 2.15 4.61) = 95.880% kept HB2 ASP- 78 - HB3 GLU- 79 5.99 +/- 0.73 3.091% * 56.2048% (0.76 1.00 3.77 15.18) = 4.119% kept HB2 ASP- 78 - HB2 GLN 90 9.71 +/- 1.00 0.207% * 0.1107% (0.28 1.00 0.02 0.02) = 0.001% T HB2 ASN 28 - HB3 GLU- 79 13.72 +/- 0.76 0.023% * 0.6825% (0.18 10.00 0.02 0.02) = 0.000% HB2 ASP- 76 - HB2 GLN 90 12.43 +/- 0.88 0.041% * 0.1445% (0.37 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 GLU- 79 17.39 +/- 1.80 0.007% * 0.0972% (0.25 1.00 0.02 0.02) = 0.000% T HB2 ASN 28 - HB2 GLN 90 20.94 +/- 0.61 0.002% * 0.2536% (0.07 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - HB3 GLU- 79 26.25 +/- 0.60 0.000% * 0.3761% (0.97 1.00 0.02 0.02) = 0.000% QE LYS+ 66 - HB3 GLU- 79 24.10 +/- 0.82 0.001% * 0.0771% (0.20 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HB2 GLN 90 25.07 +/- 1.70 0.001% * 0.0361% (0.09 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HB2 GLN 90 32.04 +/- 0.77 0.000% * 0.1397% (0.36 1.00 0.02 0.02) = 0.000% QE LYS+ 66 - HB2 GLN 90 27.14 +/- 0.67 0.000% * 0.0287% (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 = 4.14, residual support = 53.6: O T HA GLU- 79 - HB3 GLU- 79 2.87 +/- 0.18 95.557% * 98.8585% (0.80 10.00 4.14 53.63) = 99.999% kept HB THR 77 - HB2 GLN 90 5.32 +/- 0.77 3.488% * 0.0142% (0.11 1.00 0.02 0.02) = 0.001% HA SER 85 - HB2 GLN 90 6.68 +/- 0.51 0.676% * 0.0142% (0.11 1.00 0.02 0.02) = 0.000% T HA GLU- 79 - HB2 GLN 90 11.76 +/- 0.89 0.022% * 0.3673% (0.30 10.00 0.02 0.02) = 0.000% HB THR 77 - HB3 GLU- 79 8.24 +/- 0.44 0.203% * 0.0381% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB3 GLU- 79 15.13 +/- 0.84 0.005% * 0.1210% (0.98 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB3 GLU- 79 12.55 +/- 0.69 0.017% * 0.0308% (0.25 1.00 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 79 12.84 +/- 0.37 0.013% * 0.0381% (0.31 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLN 90 14.67 +/- 0.98 0.006% * 0.0434% (0.35 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 GLU- 79 18.08 +/- 1.10 0.002% * 0.1168% (0.95 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLN 90 17.94 +/- 0.56 0.002% * 0.0450% (0.36 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLN 90 14.42 +/- 0.60 0.006% * 0.0114% (0.09 1.00 0.02 0.02) = 0.000% HA THR 39 - HB3 GLU- 79 24.08 +/- 0.85 0.000% * 0.1071% (0.87 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 GLU- 79 21.79 +/- 0.92 0.001% * 0.0508% (0.41 1.00 0.02 0.02) = 0.000% HA MET 11 - HB3 GLU- 79 26.08 +/- 4.85 0.001% * 0.0275% (0.22 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLN 90 21.33 +/- 0.59 0.001% * 0.0189% (0.15 1.00 0.02 0.02) = 0.000% HA SER 117 - HB3 GLU- 79 28.05 +/- 0.87 0.000% * 0.0343% (0.28 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 GLN 90 29.23 +/- 0.60 0.000% * 0.0398% (0.32 1.00 0.02 0.02) = 0.000% HA SER 117 - HB2 GLN 90 26.42 +/- 0.64 0.000% * 0.0128% (0.10 1.00 0.02 0.02) = 0.000% HA MET 11 - HB2 GLN 90 37.06 +/- 4.83 0.000% * 0.0102% (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 2908 (4.47, 2.14, 31.53 ppm): 12 chemical-shift based assignments, quality = 0.27, support = 3.96, residual support = 95.4: O T HA GLN 90 - HB2 GLN 90 2.53 +/- 0.27 98.245% * 96.0605% (0.27 10.00 3.96 95.39) = 99.998% kept HA ALA 91 - HB2 GLN 90 5.24 +/- 0.32 1.674% * 0.0644% (0.18 1.00 0.02 31.92) = 0.001% T HA GLN 90 - HB3 GLU- 79 10.84 +/- 0.68 0.020% * 2.5853% (0.73 10.00 0.02 0.02) = 0.001% HA TRP 27 - HB3 GLU- 79 9.97 +/- 0.78 0.035% * 0.0990% (0.28 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB3 GLU- 79 12.37 +/- 2.11 0.020% * 0.1733% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 110 - HB2 GLN 90 15.28 +/- 0.59 0.003% * 0.1105% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 110 - HB3 GLU- 79 18.57 +/- 0.76 0.001% * 0.2974% (0.84 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB2 GLN 90 17.29 +/- 0.65 0.001% * 0.0856% (0.24 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB3 GLU- 79 20.83 +/- 0.81 0.000% * 0.2303% (0.65 1.00 0.02 0.02) = 0.000% HA PHE 55 - HB3 GLU- 79 20.49 +/- 0.90 0.000% * 0.1873% (0.53 1.00 0.02 0.02) = 0.000% HA PHE 55 - HB2 GLN 90 20.27 +/- 0.81 0.000% * 0.0696% (0.20 1.00 0.02 0.02) = 0.000% HA TRP 27 - HB2 GLN 90 18.24 +/- 0.78 0.001% * 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 = 0.981, support = 2.08, residual support = 5.36: HB2 ASP- 76 - HB2 GLU- 79 2.63 +/- 0.60 94.795% * 41.4949% (1.00 1.96 4.61) = 92.901% kept HB2 ASP- 78 - HB2 GLU- 79 5.10 +/- 0.60 5.197% * 57.8330% (0.76 3.57 15.18) = 7.099% kept HB2 ASN 28 - HB2 GLU- 79 14.73 +/- 0.85 0.006% * 0.0741% (0.18 0.02 0.02) = 0.000% QE LYS+ 33 - HB2 GLU- 79 18.04 +/- 1.73 0.002% * 0.1056% (0.25 0.02 0.02) = 0.000% HB2 ASN 69 - HB2 GLU- 79 26.60 +/- 0.61 0.000% * 0.4086% (0.97 0.02 0.02) = 0.000% QE LYS+ 66 - HB2 GLU- 79 23.94 +/- 0.75 0.000% * 0.0838% (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 = 5.33, residual support = 48.4: HN LEU 80 - HB2 GLU- 79 2.84 +/- 0.64 99.937% * 98.5044% (0.61 5.33 48.40) = 100.000% kept HN SER 85 - HB2 GLU- 79 10.74 +/- 0.58 0.050% * 0.2965% (0.49 0.02 0.02) = 0.000% HN CYS 53 - HB2 GLU- 79 14.90 +/- 0.78 0.009% * 0.2286% (0.38 0.02 0.02) = 0.000% HN GLN 32 - HB2 GLU- 79 17.50 +/- 0.79 0.003% * 0.5283% (0.87 0.02 0.02) = 0.000% HN ALA 34 - HB2 GLU- 79 19.38 +/- 0.73 0.002% * 0.4423% (0.73 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.07 A, kept. Peak 2911 (8.07, 2.14, 31.53 ppm): 10 chemical-shift based assignments, quality = 0.607, support = 5.49, residual support = 48.4: HN LEU 80 - HB3 GLU- 79 2.19 +/- 0.48 99.665% * 97.8867% (0.61 5.49 48.40) = 100.000% kept HN SER 85 - HB2 GLN 90 7.51 +/- 0.61 0.291% * 0.1064% (0.18 0.02 0.02) = 0.000% HN SER 85 - HB3 GLU- 79 10.33 +/- 0.37 0.016% * 0.2863% (0.49 0.02 0.02) = 0.000% HN LEU 80 - HB2 GLN 90 11.21 +/- 1.05 0.020% * 0.1325% (0.23 0.02 0.02) = 0.000% HN CYS 53 - HB3 GLU- 79 15.66 +/- 0.93 0.002% * 0.2207% (0.38 0.02 0.02) = 0.000% HN GLN 32 - HB3 GLU- 79 16.62 +/- 0.66 0.001% * 0.5101% (0.87 0.02 0.02) = 0.000% HN CYS 53 - HB2 GLN 90 13.56 +/- 0.75 0.005% * 0.0820% (0.14 0.02 0.02) = 0.000% HN ALA 34 - HB3 GLU- 79 18.66 +/- 0.78 0.000% * 0.4270% (0.73 0.02 0.02) = 0.000% HN GLN 32 - HB2 GLN 90 23.68 +/- 0.87 0.000% * 0.1895% (0.32 0.02 0.02) = 0.000% HN ALA 34 - HB2 GLN 90 25.37 +/- 0.71 0.000% * 0.1587% (0.27 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.01 A, kept. Peak 2912 (8.61, 2.14, 31.53 ppm): 8 chemical-shift based assignments, quality = 0.225, support = 5.59, residual support = 95.4: O HN GLN 90 - HB2 GLN 90 3.28 +/- 0.75 97.745% * 95.2461% (0.23 5.59 95.39) = 99.993% kept HE1 HIS 22 - HB3 GLU- 79 7.34 +/- 0.92 2.038% * 0.2331% (0.15 0.02 0.02) = 0.005% HN GLN 90 - HB3 GLU- 79 11.61 +/- 1.43 0.149% * 0.9164% (0.61 0.02 0.02) = 0.001% HN GLY 109 - HB2 GLN 90 12.29 +/- 0.72 0.052% * 0.5035% (0.33 0.02 0.02) = 0.000% HN GLY 109 - HB3 GLU- 79 17.82 +/- 0.78 0.006% * 1.3550% (0.90 0.02 0.02) = 0.000% HN ILE 103 - HB3 GLU- 79 23.35 +/- 0.99 0.001% * 1.2098% (0.80 0.02 0.02) = 0.000% HN ILE 103 - HB2 GLN 90 22.41 +/- 0.76 0.002% * 0.4495% (0.30 0.02 0.02) = 0.000% HE1 HIS 22 - HB2 GLN 90 18.55 +/- 1.52 0.007% * 0.0866% (0.06 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.02 A, kept. Peak 2913 (8.07, 2.38, 37.37 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 5.1, residual support = 48.4: HN LEU 80 - QG GLU- 79 3.65 +/- 0.12 99.749% * 98.4367% (0.61 5.10 48.40) = 99.999% kept HN SER 85 - QG GLU- 79 10.35 +/- 0.47 0.198% * 0.3099% (0.49 0.02 0.02) = 0.001% HN GLN 32 - QG GLU- 79 15.37 +/- 0.95 0.019% * 0.5522% (0.87 0.02 0.02) = 0.000% HN CYS 53 - QG GLU- 79 14.95 +/- 1.10 0.025% * 0.2389% (0.38 0.02 0.02) = 0.000% HN ALA 34 - QG GLU- 79 17.28 +/- 0.85 0.009% * 0.4623% (0.73 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.15 A, kept. Peak 2914 (8.06, 4.27, 58.55 ppm): 4 chemical-shift based assignments, quality = 0.278, support = 5.45, residual support = 48.4: O HN LEU 80 - HA GLU- 79 3.60 +/- 0.05 99.764% * 97.1700% (0.28 5.45 48.40) = 99.997% kept HN SER 85 - HA GLU- 79 9.97 +/- 0.28 0.229% * 1.0704% (0.84 0.02 0.02) = 0.003% HN GLN 32 - HA GLU- 79 18.85 +/- 0.57 0.005% * 1.2786% (1.00 0.02 0.02) = 0.000% HN ALA 34 - HA GLU- 79 21.14 +/- 0.57 0.002% * 0.4810% (0.38 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.44 A, kept. Peak 2915 (1.40, 0.59, 24.39 ppm): 15 chemical-shift based assignments, quality = 0.598, support = 4.4, residual support = 80.5: O HG LEU 80 - QD2 LEU 80 2.11 +/- 0.02 77.537% * 22.5607% (0.34 1.00 3.84 80.49) = 51.214% kept O HB2 LEU 80 - QD2 LEU 80 2.77 +/- 0.47 22.371% * 74.4837% (0.87 1.00 4.99 80.49) = 48.785% kept T HB3 LEU 73 - QD2 LEU 80 7.53 +/- 0.92 0.046% * 0.8589% (0.25 10.00 0.02 0.02) = 0.001% HB3 LYS+ 74 - QD2 LEU 80 8.15 +/- 0.95 0.032% * 0.3376% (0.98 1.00 0.02 0.02) = 0.000% QB LEU 98 - QD2 LEU 80 11.85 +/- 0.60 0.002% * 0.3324% (0.97 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD2 LEU 80 11.34 +/- 0.77 0.003% * 0.1544% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD2 LEU 80 16.77 +/- 2.75 0.001% * 0.2633% (0.76 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD2 LEU 80 12.93 +/- 1.23 0.002% * 0.1293% (0.38 1.00 0.02 0.02) = 0.000% HB VAL 42 - QD2 LEU 80 12.37 +/- 0.73 0.002% * 0.1063% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD2 LEU 80 13.54 +/- 0.50 0.001% * 0.1293% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 61 - QD2 LEU 80 13.11 +/- 0.85 0.001% * 0.0682% (0.20 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD2 LEU 80 21.37 +/- 0.83 0.000% * 0.3324% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD2 LEU 80 18.26 +/- 1.22 0.000% * 0.1063% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD2 LEU 80 18.27 +/- 1.23 0.000% * 0.0767% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD2 LEU 80 21.30 +/- 0.67 0.000% * 0.0603% (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 = 0.919, support = 5.08, residual support = 50.0: HA LEU 80 - QD2 LEU 80 2.79 +/- 0.91 47.853% * 58.9944% (0.87 6.09 80.49) = 58.445% kept HA THR 23 - QD2 LEU 80 2.66 +/- 0.40 49.471% * 40.5643% (0.99 3.66 7.20) = 41.546% kept HB THR 23 - QD2 LEU 80 4.36 +/- 0.39 2.617% * 0.1622% (0.73 0.02 7.20) = 0.009% HA ASP- 78 - QD2 LEU 80 8.12 +/- 0.55 0.058% * 0.1789% (0.80 0.02 2.09) = 0.000% HA ASP- 105 - QD2 LEU 80 17.52 +/- 0.61 0.001% * 0.1002% (0.45 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.03 A, kept. Peak 2917 (7.32, 0.59, 24.39 ppm): 6 chemical-shift based assignments, quality = 0.485, support = 3.6, residual support = 13.0: HN THR 23 - QD2 LEU 80 3.21 +/- 0.69 68.875% * 24.5220% (0.41 3.16 7.20) = 58.932% kept HN LYS+ 81 - QD2 LEU 80 4.69 +/- 0.75 17.692% * 40.3457% (0.38 5.69 31.16) = 24.906% kept HE3 TRP 27 - QD2 LEU 80 4.94 +/- 1.13 13.393% * 34.5839% (0.92 1.98 6.38) = 16.161% kept QE PHE 95 - QD2 LEU 80 11.52 +/- 0.75 0.035% * 0.1694% (0.45 0.02 0.02) = 0.000% QD PHE 55 - QD2 LEU 80 17.36 +/- 0.95 0.003% * 0.3278% (0.87 0.02 0.02) = 0.000% HN LEU 67 - QD2 LEU 80 17.95 +/- 0.79 0.002% * 0.0511% (0.14 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.02 A, kept. Peak 2918 (9.19, 0.59, 24.39 ppm): 2 chemical-shift based assignments, quality = 0.309, support = 2.96, residual support = 9.13: HN VAL 24 - QD2 LEU 80 2.63 +/- 0.36 99.953% * 99.5157% (0.31 2.96 9.13) = 100.000% kept HN VAL 43 - QD2 LEU 80 10.23 +/- 0.74 0.047% * 0.4843% (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 = 0.257, support = 3.46, residual support = 21.3: HN LYS+ 81 - QD1 LEU 80 4.22 +/- 0.59 28.058% * 66.4119% (0.24 5.01 31.16) = 58.811% kept HN THR 23 - QD1 LEU 80 3.27 +/- 0.88 67.733% * 18.6004% (0.27 1.28 7.20) = 39.762% kept HE3 TRP 27 - QD1 LEU 80 5.72 +/- 1.06 3.547% * 12.6822% (0.60 0.39 6.38) = 1.420% kept HE3 TRP 27 - QD2 LEU 98 7.48 +/- 0.45 0.483% * 0.3739% (0.34 0.02 0.02) = 0.006% QE PHE 95 - QD1 LEU 80 11.11 +/- 1.22 0.057% * 0.3168% (0.29 0.02 0.02) = 0.001% QE PHE 95 - QD2 LEU 98 10.50 +/- 0.38 0.065% * 0.1816% (0.17 0.02 0.02) = 0.000% HN THR 23 - QD2 LEU 98 12.50 +/- 0.59 0.023% * 0.1665% (0.15 0.02 0.02) = 0.000% QD PHE 55 - QD1 LEU 80 16.70 +/- 1.38 0.005% * 0.6130% (0.56 0.02 0.02) = 0.000% QD PHE 55 - QD2 LEU 98 16.68 +/- 0.49 0.004% * 0.3513% (0.32 0.02 0.02) = 0.000% HN LYS+ 81 - QD2 LEU 98 14.57 +/- 0.63 0.009% * 0.1520% (0.14 0.02 0.02) = 0.000% HN LEU 67 - QD2 LEU 98 13.63 +/- 0.48 0.013% * 0.0548% (0.05 0.02 0.02) = 0.000% HN LEU 67 - QD1 LEU 80 17.89 +/- 1.13 0.003% * 0.0956% (0.09 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.04 A, kept. Peak 2920 (7.30, 1.56, 25.02 ppm): 15 chemical-shift based assignments, quality = 0.867, support = 5.32, residual support = 104.5: HN LYS+ 81 - QG LYS+ 81 2.21 +/- 0.27 99.957% * 98.6619% (0.87 5.32 104.46) = 100.000% kept HE3 TRP 27 - QG LYS+ 81 11.65 +/- 1.13 0.009% * 0.1917% (0.45 0.02 0.02) = 0.000% HE3 TRP 27 - HG2 LYS+ 33 10.13 +/- 1.62 0.017% * 0.0918% (0.21 0.02 0.02) = 0.000% QD PHE 60 - HG2 LYS+ 33 12.86 +/- 1.08 0.004% * 0.1077% (0.25 0.02 0.02) = 0.000% QD PHE 60 - QG LYS+ 81 14.22 +/- 0.43 0.002% * 0.2250% (0.53 0.02 0.02) = 0.000% QD PHE 60 - HG2 LYS+ 106 12.46 +/- 1.59 0.006% * 0.0495% (0.12 0.02 0.02) = 0.000% HE3 TRP 27 - HG2 LYS+ 106 14.95 +/- 1.47 0.002% * 0.0422% (0.10 0.02 0.02) = 0.000% QD PHE 55 - QG LYS+ 81 18.04 +/- 0.93 0.000% * 0.1605% (0.38 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 33 20.62 +/- 0.83 0.000% * 0.1776% (0.42 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 106 15.96 +/- 0.75 0.001% * 0.0353% (0.08 0.02 0.02) = 0.000% HN LYS+ 66 - HG2 LYS+ 33 16.06 +/- 1.09 0.001% * 0.0277% (0.06 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 106 20.23 +/- 1.46 0.000% * 0.0816% (0.19 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 33 24.43 +/- 1.33 0.000% * 0.0768% (0.18 0.02 0.02) = 0.000% HN LYS+ 66 - QG LYS+ 81 23.74 +/- 0.41 0.000% * 0.0579% (0.14 0.02 0.02) = 0.000% HN LYS+ 66 - HG2 LYS+ 106 18.72 +/- 1.06 0.000% * 0.0127% (0.03 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 = 0.647, support = 0.78, residual support = 1.56: HN GLU- 79 - QG LYS+ 81 3.85 +/- 0.06 99.235% * 94.1302% (0.65 0.78 1.56) = 99.995% kept HN VAL 70 - HG2 LYS+ 33 10.57 +/- 1.35 0.334% * 0.7340% (0.20 0.02 0.02) = 0.003% HN THR 94 - QG LYS+ 81 11.86 +/- 0.52 0.121% * 0.9298% (0.25 0.02 0.02) = 0.001% HN THR 94 - HG2 LYS+ 106 10.65 +/- 0.98 0.279% * 0.2046% (0.05 0.02 0.02) = 0.001% HN GLU- 79 - HG2 LYS+ 33 20.40 +/- 0.72 0.005% * 1.1550% (0.31 0.02 0.02) = 0.000% HN VAL 70 - HG2 LYS+ 106 17.40 +/- 1.15 0.013% * 0.3373% (0.09 0.02 0.02) = 0.000% HN GLU- 79 - HG2 LYS+ 106 20.08 +/- 1.40 0.006% * 0.5308% (0.14 0.02 0.02) = 0.000% HN VAL 70 - QG LYS+ 81 23.77 +/- 0.40 0.002% * 1.5331% (0.41 0.02 0.02) = 0.000% HN THR 94 - HG2 LYS+ 33 19.88 +/- 1.02 0.006% * 0.4452% (0.12 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.15 A, kept. Peak 2922 (7.32, 1.87, 32.96 ppm): 12 chemical-shift based assignments, quality = 0.375, support = 5.22, residual support = 104.5: O HN LYS+ 81 - QB LYS+ 81 2.43 +/- 0.15 94.035% * 96.8843% (0.38 5.22 104.46) = 99.993% kept QD PHE 55 - HB3 PRO 52 5.12 +/- 1.16 5.827% * 0.0985% (0.10 0.02 0.50) = 0.006% HN THR 23 - QB LYS+ 81 9.89 +/- 0.47 0.022% * 0.4069% (0.41 0.02 0.02) = 0.000% HE3 TRP 27 - QB LYS+ 81 12.05 +/- 1.17 0.008% * 0.9137% (0.92 0.02 0.02) = 0.000% QE PHE 95 - HB3 PRO 52 8.02 +/- 1.29 0.105% * 0.0509% (0.05 0.02 0.02) = 0.000% QE PHE 95 - QB LYS+ 81 14.95 +/- 0.55 0.002% * 0.4437% (0.45 0.02 0.02) = 0.000% QD PHE 55 - QB LYS+ 81 19.30 +/- 0.98 0.000% * 0.8586% (0.87 0.02 0.02) = 0.000% HE3 TRP 27 - HB3 PRO 52 19.84 +/- 1.31 0.000% * 0.1048% (0.11 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 PRO 52 19.30 +/- 0.92 0.000% * 0.0426% (0.04 0.02 0.02) = 0.000% HN LEU 67 - QB LYS+ 81 24.86 +/- 0.37 0.000% * 0.1340% (0.14 0.02 0.02) = 0.000% HN THR 23 - HB3 PRO 52 21.49 +/- 0.86 0.000% * 0.0467% (0.05 0.02 0.02) = 0.000% HN LEU 67 - HB3 PRO 52 20.86 +/- 1.27 0.000% * 0.0154% (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 = 5.3, residual support = 104.5: O HN LYS+ 81 - HA LYS+ 81 2.79 +/- 0.05 99.968% * 99.3581% (0.87 5.30 104.46) = 100.000% kept HE3 TRP 27 - HA LYS+ 81 11.65 +/- 1.32 0.027% * 0.1938% (0.45 0.02 0.02) = 0.000% QD PHE 60 - HA LYS+ 81 15.12 +/- 0.45 0.004% * 0.2274% (0.53 0.02 0.02) = 0.000% QD PHE 55 - HA LYS+ 81 19.69 +/- 0.99 0.001% * 0.1622% (0.38 0.02 0.02) = 0.000% HN LYS+ 66 - HA LYS+ 81 25.66 +/- 0.50 0.000% * 0.0585% (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 = 0.882, support = 1.8, residual support = 5.88: HA ASP- 78 - QG LYS+ 81 3.00 +/- 0.26 88.560% * 37.8271% (0.98 1.19 0.99) = 83.772% kept HA LEU 80 - QG LYS+ 81 4.37 +/- 0.23 10.763% * 60.2698% (0.38 4.95 31.16) = 16.222% kept HA THR 23 - QG LYS+ 81 7.67 +/- 0.66 0.434% * 0.4962% (0.76 0.02 0.02) = 0.005% HB THR 23 - QG LYS+ 81 9.88 +/- 0.70 0.091% * 0.1619% (0.25 0.02 0.02) = 0.000% HA PHE 45 - QG LYS+ 81 9.21 +/- 0.34 0.115% * 0.1002% (0.15 0.02 0.02) = 0.000% HA THR 23 - HG2 LYS+ 33 15.62 +/- 0.73 0.005% * 0.2376% (0.37 0.02 0.02) = 0.000% HB THR 23 - HG2 LYS+ 33 14.60 +/- 0.99 0.008% * 0.0775% (0.12 0.02 0.02) = 0.000% HA PHE 45 - HG2 LYS+ 106 13.23 +/- 1.33 0.015% * 0.0220% (0.03 0.02 0.02) = 0.000% HA LEU 80 - HG2 LYS+ 33 18.20 +/- 0.91 0.002% * 0.1167% (0.18 0.02 0.02) = 0.000% HA PHE 45 - HG2 LYS+ 33 16.94 +/- 0.92 0.003% * 0.0480% (0.07 0.02 0.02) = 0.000% HA ASP- 78 - HG2 LYS+ 33 23.64 +/- 0.72 0.000% * 0.3047% (0.47 0.02 0.02) = 0.000% HA ASP- 78 - HG2 LYS+ 106 20.88 +/- 1.22 0.001% * 0.1400% (0.22 0.02 0.02) = 0.000% HA THR 23 - HG2 LYS+ 106 21.25 +/- 1.57 0.001% * 0.1092% (0.17 0.02 0.02) = 0.000% HA LEU 80 - HG2 LYS+ 106 19.58 +/- 1.75 0.001% * 0.0536% (0.08 0.02 0.02) = 0.000% HB THR 23 - HG2 LYS+ 106 22.68 +/- 1.48 0.001% * 0.0356% (0.05 0.02 0.02) = 0.000% Distance limit 3.82 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 = 3.67, residual support = 34.8: O HN SER 82 - HB3 SER 82 2.36 +/- 0.37 100.000% * 97.4676% (0.41 3.67 34.75) = 100.000% kept HN GLY 16 - HB3 SER 82 24.75 +/- 1.17 0.000% * 1.2662% (0.98 0.02 0.02) = 0.000% HN SER 117 - HB3 SER 82 28.55 +/- 0.84 0.000% * 1.2662% (0.98 0.02 0.02) = 0.000% Distance limit 3.79 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 = 0.308, support = 3.89, residual support = 17.3: HN VAL 83 - HB2 SER 82 3.14 +/- 0.27 61.393% * 33.1661% (0.24 4.10 20.47) = 54.769% kept O HN TRP 49 - HA SER 48 3.52 +/- 0.06 30.285% * 51.9708% (0.40 3.81 14.37) = 42.335% kept HN CYS 50 - HA SER 48 4.70 +/- 0.80 8.262% * 13.0286% (0.36 1.06 0.02) = 2.896% kept HE22 GLN 30 - HA VAL 70 11.21 +/- 1.40 0.041% * 0.0769% (0.11 0.02 0.02) = 0.000% HE22 GLN 30 - HB2 SER 82 14.56 +/- 1.65 0.007% * 0.2215% (0.32 0.02 0.02) = 0.000% HN TRP 49 - HB2 SER 82 17.28 +/- 0.49 0.002% * 0.4962% (0.72 0.02 0.02) = 0.000% HN CYS 50 - HB2 SER 82 19.44 +/- 1.06 0.001% * 0.4460% (0.65 0.02 0.02) = 0.000% HN VAL 83 - HA SER 48 14.86 +/- 0.76 0.006% * 0.0889% (0.13 0.02 0.02) = 0.000% HE22 GLN 30 - HA SER 48 19.02 +/- 1.07 0.001% * 0.1216% (0.18 0.02 0.02) = 0.000% HN VAL 83 - HA VAL 70 21.42 +/- 0.55 0.001% * 0.0562% (0.08 0.02 0.02) = 0.000% HN CYS 50 - HA VAL 70 25.83 +/- 1.09 0.000% * 0.1549% (0.23 0.02 0.02) = 0.000% HN TRP 49 - HA VAL 70 26.42 +/- 0.40 0.000% * 0.1723% (0.25 0.02 0.02) = 0.000% Distance limit 3.91 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 = 4.28, residual support = 34.8: O HN SER 82 - HB2 SER 82 3.11 +/- 0.55 99.469% * 95.5641% (0.39 4.28 34.75) = 99.998% kept HN GLY 16 - HA VAL 70 9.06 +/- 1.72 0.508% * 0.3695% (0.32 0.02 0.02) = 0.002% HN SER 82 - HA SER 48 14.29 +/- 0.83 0.015% * 0.2451% (0.21 0.02 0.02) = 0.000% HN SER 117 - HA VAL 70 17.41 +/- 0.74 0.005% * 0.3695% (0.32 0.02 0.02) = 0.000% HN GLY 16 - HB2 SER 82 25.31 +/- 1.08 0.000% * 1.0641% (0.93 0.02 0.02) = 0.000% HN SER 117 - HA SER 48 23.45 +/- 0.83 0.001% * 0.5843% (0.51 0.02 0.02) = 0.000% HN GLY 16 - HA SER 48 23.97 +/- 0.72 0.001% * 0.5843% (0.51 0.02 0.02) = 0.000% HN SER 117 - HB2 SER 82 28.72 +/- 0.90 0.000% * 1.0641% (0.93 0.02 0.02) = 0.000% HN SER 82 - HA VAL 70 23.82 +/- 0.56 0.001% * 0.1550% (0.14 0.02 0.02) = 0.000% Distance limit 3.93 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 = 5.32, residual support = 42.7: HN ALA 84 - HB VAL 83 3.43 +/- 0.38 99.970% * 98.8109% (0.44 5.32 42.67) = 100.000% kept HE21 GLN 32 - HB VAL 83 16.56 +/- 1.81 0.020% * 0.6841% (0.80 0.02 0.02) = 0.000% HN LYS+ 111 - HB VAL 83 18.77 +/- 1.06 0.006% * 0.3713% (0.44 0.02 0.02) = 0.000% HN ILE 56 - HB VAL 83 18.78 +/- 0.95 0.005% * 0.1336% (0.16 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 6 structures by 0.30 A, kept. Peak 2930 (6.60, 1.66, 32.03 ppm): 3 chemical-shift based assignments, quality = 0.651, support = 4.82, residual support = 87.0: O HN VAL 83 - HB VAL 83 2.53 +/- 0.66 99.993% * 99.2752% (0.65 4.82 87.00) = 100.000% kept HN CYS 50 - HB VAL 83 16.54 +/- 1.33 0.003% * 0.5671% (0.90 0.02 0.02) = 0.000% HN TRP 49 - HB VAL 83 14.97 +/- 0.68 0.005% * 0.1577% (0.25 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.12 A, kept. Peak 2931 (7.61, 3.68, 55.33 ppm): 5 chemical-shift based assignments, quality = 0.949, support = 0.0199, residual support = 0.0199: HZ2 TRP 87 - HA ALA 84 7.41 +/- 0.38 85.525% * 31.7530% (0.96 0.02 0.02) = 87.730% kept HD21 ASN 28 - HA ALA 84 10.68 +/- 0.62 10.258% * 30.7120% (0.93 0.02 0.02) = 10.177% kept QE PHE 60 - HA ALA 84 13.06 +/- 1.02 3.395% * 16.7431% (0.51 0.02 0.02) = 1.836% kept HN ILE 56 - HA ALA 84 17.00 +/- 0.67 0.605% * 8.8482% (0.27 0.02 0.02) = 0.173% HN LEU 63 - HA ALA 84 20.10 +/- 0.37 0.218% * 11.9438% (0.36 0.02 0.02) = 0.084% Distance limit 3.41 A violated in 20 structures by 3.82 A, eliminated. Peak unassigned. Peak 2932 (6.69, 3.68, 55.33 ppm): 3 chemical-shift based assignments, quality = 0.806, support = 0.648, residual support = 1.18: QE PHE 45 - HA ALA 84 3.41 +/- 0.42 99.986% * 95.1602% (0.81 0.65 1.18) = 100.000% kept QD PHE 72 - HA ALA 84 15.91 +/- 0.52 0.012% * 3.3940% (0.93 0.02 0.02) = 0.000% HZ PHE 72 - HA ALA 84 20.59 +/- 0.96 0.003% * 1.4458% (0.40 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2933 (1.74, 3.68, 55.33 ppm): 3 chemical-shift based assignments, quality = 0.913, support = 1.25, residual support = 11.7: HB ILE 89 - HA ALA 84 2.01 +/- 0.06 99.999% * 98.3165% (0.91 1.25 11.72) = 100.000% kept QG1 ILE 56 - HA ALA 84 13.44 +/- 0.62 0.001% * 0.7440% (0.43 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA ALA 84 20.79 +/- 0.57 0.000% * 0.9395% (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 = 0.714, support = 3.35, residual support = 35.7: QG2 VAL 83 - HA ALA 84 3.13 +/- 0.26 77.493% * 50.0117% (0.66 3.55 42.67) = 77.581% kept QD1 ILE 89 - HA ALA 84 3.94 +/- 0.31 22.450% * 49.8862% (0.89 2.64 11.72) = 22.419% kept QD2 LEU 31 - HA ALA 84 10.75 +/- 0.59 0.057% * 0.1021% (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 = 2.65, residual support = 11.7: HG13 ILE 89 - HA ALA 84 2.45 +/- 0.39 100.000% *100.0000% (0.55 2.65 11.72) = 100.000% kept Distance limit 3.72 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 = 0.72, support = 3.53, residual support = 34.9: QG2 VAL 83 - QB ALA 84 3.53 +/- 0.43 79.367% * 42.9345% (0.66 1.00 3.56 42.67) = 74.776% kept QD1 ILE 89 - QB ALA 84 4.54 +/- 0.17 20.455% * 56.1887% (0.89 1.00 3.46 11.72) = 25.220% kept T QD2 LEU 31 - QB ALA 84 10.11 +/- 0.52 0.178% * 0.8767% (0.24 10.00 0.02 0.02) = 0.003% Distance limit 3.73 A violated in 0 structures by 0.02 A, kept. Peak 2937 (-0.06, 1.35, 18.25 ppm): 1 chemical-shift based assignment, quality = 0.546, support = 3.61, residual support = 11.7: HG13 ILE 89 - QB ALA 84 3.81 +/- 0.30 100.000% *100.0000% (0.55 3.61 11.72) = 100.000% kept Distance limit 3.66 A violated in 0 structures by 0.22 A, kept. Peak 2938 (6.86, 1.35, 18.25 ppm): 3 chemical-shift based assignments, quality = 0.866, support = 0.536, residual support = 1.18: QD PHE 45 - QB ALA 84 3.89 +/- 0.25 99.988% * 98.6491% (0.87 0.54 1.18) = 100.000% kept HD2 HIS 122 - QB ALA 84 18.33 +/- 0.64 0.009% * 0.7182% (0.17 0.02 0.02) = 0.000% HE22 GLN 116 - QB ALA 84 23.06 +/- 0.92 0.002% * 0.6327% (0.15 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.11 A, kept. Peak 2939 (6.64, 1.35, 18.25 ppm): 3 chemical-shift based assignments, quality = 0.643, support = 0.0199, residual support = 0.0199: HN TRP 49 - QB ALA 84 9.31 +/- 0.35 87.919% * 28.9138% (0.59 0.02 0.02) = 82.304% kept HE22 GLN 30 - QB ALA 84 13.31 +/- 1.05 11.639% * 46.0056% (0.93 0.02 0.02) = 17.336% kept HD22 ASN 69 - QB ALA 84 22.70 +/- 0.89 0.443% * 25.0806% (0.51 0.02 0.02) = 0.359% Distance limit 4.08 A violated in 20 structures by 5.03 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 = 18.1: O HN SER 85 - QB SER 85 2.18 +/- 0.03 99.988% * 98.6335% (0.99 3.15 18.07) = 100.000% kept HN SER 85 - QB SER 48 12.99 +/- 0.74 0.002% * 0.1526% (0.24 0.02 0.02) = 0.000% HN THR 94 - QB SER 85 13.00 +/- 0.22 0.002% * 0.1406% (0.22 0.02 0.02) = 0.000% HN GLN 32 - QB SER 85 16.88 +/- 0.53 0.000% * 0.5479% (0.87 0.02 0.02) = 0.000% HN THR 94 - QB SER 48 11.57 +/- 0.31 0.005% * 0.0343% (0.05 0.02 0.02) = 0.000% HN THR 94 - QB SER 117 13.62 +/- 0.51 0.002% * 0.0217% (0.03 0.02 0.02) = 0.000% HN ALA 34 - QB SER 85 19.39 +/- 0.42 0.000% * 0.1106% (0.18 0.02 0.02) = 0.000% HN GLN 32 - QB SER 48 22.43 +/- 0.60 0.000% * 0.1336% (0.21 0.02 0.02) = 0.000% HN SER 85 - QB SER 117 23.36 +/- 0.68 0.000% * 0.0966% (0.15 0.02 0.02) = 0.000% HN GLN 32 - QB SER 117 23.80 +/- 0.73 0.000% * 0.0845% (0.13 0.02 0.02) = 0.000% HN ALA 34 - QB SER 117 21.51 +/- 0.60 0.000% * 0.0171% (0.03 0.02 0.02) = 0.000% HN ALA 34 - QB SER 48 23.46 +/- 0.64 0.000% * 0.0270% (0.04 0.02 0.02) = 0.000% Distance limit 2.87 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 = 13.3: HN ASP- 86 - QB SER 85 2.94 +/- 0.04 99.912% * 97.6196% (0.87 3.33 13.31) = 100.000% kept HN GLU- 29 - QB SER 85 14.56 +/- 0.44 0.007% * 0.6619% (0.98 0.02 0.02) = 0.000% HN GLN 30 - QB SER 85 15.64 +/- 0.53 0.005% * 0.5407% (0.80 0.02 0.02) = 0.000% HN ASP- 86 - QB SER 48 14.84 +/- 0.67 0.006% * 0.1428% (0.21 0.02 0.02) = 0.000% HE1 HIS 122 - QB SER 117 10.43 +/- 0.94 0.060% * 0.0141% (0.02 0.02 0.02) = 0.000% HN GLU- 29 - QB SER 48 19.61 +/- 0.71 0.001% * 0.1614% (0.24 0.02 0.02) = 0.000% HN GLN 30 - QB SER 48 19.49 +/- 0.66 0.001% * 0.1318% (0.20 0.02 0.02) = 0.000% HE1 HIS 122 - QB SER 85 21.97 +/- 1.39 0.001% * 0.0914% (0.14 0.02 0.02) = 0.000% HN VAL 18 - QB SER 48 17.73 +/- 0.72 0.002% * 0.0223% (0.03 0.02 0.02) = 0.000% HN VAL 18 - QB SER 85 22.41 +/- 0.46 0.001% * 0.0914% (0.14 0.02 0.02) = 0.000% HN ASP- 86 - QB SER 117 22.68 +/- 0.73 0.000% * 0.0904% (0.13 0.02 0.02) = 0.000% HN GLN 30 - QB SER 117 23.66 +/- 0.56 0.000% * 0.0834% (0.12 0.02 0.02) = 0.000% HN GLU- 14 - QB SER 85 27.16 +/- 1.89 0.000% * 0.1503% (0.22 0.02 0.02) = 0.000% HN GLU- 29 - QB SER 117 25.41 +/- 0.55 0.000% * 0.1021% (0.15 0.02 0.02) = 0.000% HN VAL 18 - QB SER 117 18.85 +/- 0.50 0.001% * 0.0141% (0.02 0.02 0.02) = 0.000% HN GLU- 14 - QB SER 48 24.59 +/- 1.70 0.000% * 0.0367% (0.05 0.02 0.02) = 0.000% HE1 HIS 122 - QB SER 48 23.41 +/- 1.15 0.000% * 0.0223% (0.03 0.02 0.02) = 0.000% HN GLU- 14 - QB SER 117 26.77 +/- 0.93 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 = 3.14, residual support = 16.9: O HN SER 117 - QB SER 117 2.20 +/- 0.09 100.000% * 91.5698% (0.12 3.14 16.93) = 100.000% kept HN SER 117 - QB SER 85 24.67 +/- 0.52 0.000% * 3.7763% (0.80 0.02 0.02) = 0.000% HN GLY 16 - QB SER 85 25.49 +/- 0.86 0.000% * 2.6700% (0.57 0.02 0.02) = 0.000% HN SER 117 - QB SER 48 22.66 +/- 0.55 0.000% * 0.9208% (0.20 0.02 0.02) = 0.000% HN GLY 16 - QB SER 117 21.00 +/- 0.75 0.000% * 0.4120% (0.09 0.02 0.02) = 0.000% HN GLY 16 - QB SER 48 23.00 +/- 0.64 0.000% * 0.6511% (0.14 0.02 0.02) = 0.000% Distance limit 3.27 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 = 18.1: O HN SER 85 - HA SER 85 2.79 +/- 0.04 99.988% * 99.3061% (0.99 3.65 18.07) = 100.000% kept HN THR 94 - HA SER 85 12.92 +/- 0.29 0.010% * 0.1221% (0.22 0.02 0.02) = 0.000% HN GLN 32 - HA SER 85 19.66 +/- 0.57 0.001% * 0.4757% (0.87 0.02 0.02) = 0.000% HN ALA 34 - HA SER 85 22.01 +/- 0.40 0.000% * 0.0960% (0.18 0.02 0.02) = 0.000% Distance limit 3.37 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 = 41.6: O HN ASP- 86 - HB3 ASP- 86 2.74 +/- 0.62 99.963% * 98.1294% (0.95 3.56 41.60) = 100.000% kept HN GLN 30 - HB3 ASP- 86 13.61 +/- 0.55 0.013% * 0.5716% (0.98 0.02 0.02) = 0.000% HN GLU- 29 - HB3 ASP- 86 12.72 +/- 0.51 0.017% * 0.3302% (0.57 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 ASP- 86 16.72 +/- 0.92 0.005% * 0.2614% (0.45 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 ASP- 86 20.18 +/- 1.66 0.001% * 0.3068% (0.53 0.02 0.02) = 0.000% HN GLU- 14 - HB3 ASP- 86 27.21 +/- 2.19 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 = 4.99, residual support = 41.6: O HN ASP- 86 - HB2 ASP- 86 2.56 +/- 0.21 99.985% * 97.1163% (0.49 4.99 41.60) = 100.000% kept HN GLN 30 - HB2 ASP- 86 13.51 +/- 0.53 0.005% * 0.4524% (0.57 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 ASP- 86 16.22 +/- 0.58 0.002% * 0.7377% (0.92 0.02 0.02) = 0.000% HN GLU- 29 - HB2 ASP- 86 12.84 +/- 0.43 0.007% * 0.1233% (0.15 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ASP- 86 19.30 +/- 1.80 0.001% * 0.7712% (0.97 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ASP- 86 26.79 +/- 2.21 0.000% * 0.7991% (1.00 0.02 0.02) = 0.000% Distance limit 3.21 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 = 0.406, support = 3.58, residual support = 22.4: HD1 TRP 87 - HB2 ASP- 86 3.31 +/- 0.14 90.809% * 38.7889% (0.38 3.60 22.41) = 86.768% kept HE3 TRP 87 - HB2 ASP- 86 4.97 +/- 0.38 9.047% * 59.3632% (0.61 3.41 22.41) = 13.230% kept HN ALA 91 - HB2 ASP- 86 10.97 +/- 0.68 0.074% * 0.5431% (0.95 0.02 0.02) = 0.001% HN TRP 27 - HB2 ASP- 86 11.11 +/- 0.53 0.067% * 0.5540% (0.97 0.02 0.02) = 0.001% HN ALA 61 - HB2 ASP- 86 20.52 +/- 0.39 0.002% * 0.5149% (0.90 0.02 0.02) = 0.000% HN THR 39 - HB2 ASP- 86 20.31 +/- 0.42 0.002% * 0.2360% (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 = 10.7: T HA VAL 83 - HB2 ASP- 86 2.80 +/- 0.24 99.586% * 98.2344% (0.22 10.00 2.25 10.73) = 99.999% kept HB3 SER 82 - HB2 ASP- 86 7.13 +/- 0.62 0.405% * 0.1814% (0.41 1.00 0.02 0.02) = 0.001% HA GLN 30 - HB2 ASP- 86 15.91 +/- 0.59 0.003% * 0.4258% (0.97 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 ASP- 86 18.41 +/- 0.64 0.002% * 0.3957% (0.90 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB2 ASP- 86 20.44 +/- 1.14 0.001% * 0.4073% (0.92 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HB2 ASP- 86 18.13 +/- 0.62 0.002% * 0.0873% (0.20 1.00 0.02 0.02) = 0.000% HB THR 39 - HB2 ASP- 86 19.53 +/- 0.51 0.001% * 0.0681% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HB2 ASP- 86 22.52 +/- 0.55 0.000% * 0.1227% (0.28 1.00 0.02 0.02) = 0.000% QB SER 13 - HB2 ASP- 86 25.53 +/- 2.52 0.000% * 0.0773% (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 2948 (8.32, 4.30, 57.50 ppm): 6 chemical-shift based assignments, quality = 0.487, support = 4.05, residual support = 41.6: O HN ASP- 86 - HA ASP- 86 2.75 +/- 0.02 99.992% * 96.4709% (0.49 4.05 41.60) = 100.000% kept HN GLN 30 - HA ASP- 86 15.93 +/- 0.55 0.003% * 0.5537% (0.57 0.02 0.02) = 0.000% HN LYS+ 99 - HA ASP- 86 18.22 +/- 0.50 0.001% * 0.9028% (0.92 0.02 0.02) = 0.000% HN GLU- 29 - HA ASP- 86 14.92 +/- 0.47 0.004% * 0.1509% (0.15 0.02 0.02) = 0.000% HE1 HIS 122 - HA ASP- 86 21.79 +/- 1.88 0.000% * 0.9438% (0.97 0.02 0.02) = 0.000% HN GLU- 14 - HA ASP- 86 29.57 +/- 2.22 0.000% * 0.9780% (1.00 0.02 0.02) = 0.000% Distance limit 3.11 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 = 3.44, residual support = 69.7: HE3 TRP 87 - HA TRP 87 3.30 +/- 0.12 99.836% * 98.5319% (0.99 3.44 69.75) = 99.999% kept HN ALA 91 - HA TRP 87 9.90 +/- 0.86 0.151% * 0.5015% (0.87 0.02 0.02) = 0.001% HN TRP 27 - HA TRP 87 15.08 +/- 0.56 0.011% * 0.3042% (0.53 0.02 2.18) = 0.000% HN ALA 61 - HA TRP 87 21.09 +/- 0.45 0.001% * 0.5337% (0.92 0.02 0.02) = 0.000% HN GLN 17 - HA TRP 87 25.48 +/- 0.99 0.000% * 0.1287% (0.22 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.30 A, kept. Peak 2950 (7.72, 3.41, 28.05 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 3.15, residual support = 69.7: O HE3 TRP 87 - HB2 TRP 87 2.46 +/- 0.04 99.957% * 98.3983% (0.99 3.15 69.75) = 100.000% kept HN ALA 91 - HB2 TRP 87 9.49 +/- 1.03 0.040% * 0.5471% (0.87 0.02 0.02) = 0.000% HN TRP 27 - HB2 TRP 87 14.46 +/- 0.64 0.003% * 0.3319% (0.53 0.02 2.18) = 0.000% HN ALA 61 - HB2 TRP 87 19.04 +/- 0.51 0.000% * 0.5823% (0.92 0.02 0.02) = 0.000% HN GLN 17 - HB2 TRP 87 23.67 +/- 1.07 0.000% * 0.1404% (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 = 0.988, support = 0.02, residual support = 68.3: O HE3 TRP 87 - HB3 TRP 87 4.02 +/- 0.03 97.600% * 28.0743% (0.99 0.02 69.75) = 97.913% kept HN ALA 91 - HB3 TRP 87 7.89 +/- 0.98 2.330% * 24.5699% (0.87 0.02 0.02) = 2.046% kept HN TRP 27 - HB3 TRP 87 14.00 +/- 0.63 0.057% * 14.9024% (0.53 0.02 2.18) = 0.030% HN ALA 61 - HB3 TRP 87 18.35 +/- 0.42 0.011% * 26.1473% (0.92 0.02 0.02) = 0.010% HN GLN 17 - HB3 TRP 87 23.31 +/- 0.98 0.003% * 6.3061% (0.22 0.02 0.02) = 0.001% Distance limit 3.15 A violated in 20 structures by 0.85 A, eliminated. Peak unassigned. Peak 2952 (0.08, 3.41, 28.05 ppm): 3 chemical-shift based assignments, quality = 0.898, support = 1.89, residual support = 15.4: QD1 ILE 89 - HB2 TRP 87 3.02 +/- 0.09 98.004% * 56.1911% (0.90 1.90 15.48) = 98.502% kept QG2 VAL 83 - HB2 TRP 87 5.96 +/- 0.50 1.932% * 43.3296% (1.00 1.31 11.47) = 1.498% kept QD2 LEU 31 - HB2 TRP 87 10.42 +/- 0.62 0.064% * 0.4793% (0.73 0.02 1.96) = 0.001% Distance limit 3.70 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 = 3.44, residual support = 15.5: T QD1 ILE 89 - HB3 TRP 87 1.93 +/- 0.08 99.619% * 99.8495% (0.45 10.00 3.44 15.48) = 100.000% kept QG2 VAL 83 - HB3 TRP 87 5.12 +/- 0.48 0.361% * 0.0496% (0.22 1.00 0.02 11.47) = 0.000% QG2 VAL 75 - HB3 TRP 87 8.31 +/- 0.55 0.018% * 0.0619% (0.28 1.00 0.02 0.02) = 0.000% QG2 VAL 42 - HB3 TRP 87 12.28 +/- 0.62 0.002% * 0.0390% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.65 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 = 15.5: HG12 ILE 89 - HB3 TRP 87 1.97 +/- 0.17 99.937% * 54.8868% (0.22 0.75 15.48) = 99.994% kept QB ALA 91 - HB3 TRP 87 8.16 +/- 1.55 0.057% * 5.7027% (0.87 0.02 0.02) = 0.006% QG2 ILE 56 - HB3 TRP 87 11.75 +/- 1.09 0.003% * 2.7027% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB3 TRP 87 13.51 +/- 1.05 0.001% * 5.8960% (0.90 0.02 0.02) = 0.000% HG LEU 71 - HB3 TRP 87 17.87 +/- 1.10 0.000% * 5.7027% (0.87 0.02 0.02) = 0.000% QB ALA 34 - HB3 TRP 87 14.21 +/- 0.47 0.001% * 1.6393% (0.25 0.02 0.02) = 0.000% QG2 THR 39 - HB3 TRP 87 17.76 +/- 0.54 0.000% * 5.7027% (0.87 0.02 0.02) = 0.000% HG13 ILE 19 - HB3 TRP 87 19.97 +/- 0.70 0.000% * 6.5596% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB3 TRP 87 19.71 +/- 0.55 0.000% * 6.0688% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB3 TRP 87 16.04 +/- 0.99 0.000% * 1.1513% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB3 TRP 87 24.12 +/- 0.88 0.000% * 3.9875% (0.61 0.02 0.02) = 0.000% Distance limit 3.78 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 = 11.0: O HN ALA 88 - HA ALA 88 2.22 +/- 0.01 99.999% * 91.1240% (0.38 1.63 10.95) = 100.000% kept HN LEU 31 - HA ALA 88 18.76 +/- 0.55 0.000% * 2.5803% (0.87 0.02 0.02) = 0.000% HN PHE 55 - HA ALA 88 21.00 +/- 0.55 0.000% * 2.5803% (0.87 0.02 0.02) = 0.000% HN ARG+ 54 - HA ALA 88 19.84 +/- 0.37 0.000% * 1.3336% (0.45 0.02 0.02) = 0.000% HN ASP- 62 - HA ALA 88 24.44 +/- 0.33 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 = 1.85, residual support = 11.0: O HN ALA 88 - QB ALA 88 2.81 +/- 0.08 99.993% * 92.0779% (0.38 1.85 10.95) = 100.000% kept HN LEU 31 - QB ALA 88 16.60 +/- 0.48 0.002% * 2.3030% (0.87 0.02 0.02) = 0.000% HN PHE 55 - QB ALA 88 17.73 +/- 0.55 0.002% * 2.3030% (0.87 0.02 0.02) = 0.000% HN ARG+ 54 - QB ALA 88 16.98 +/- 0.39 0.002% * 1.1903% (0.45 0.02 0.02) = 0.000% HN ASP- 62 - QB ALA 88 20.75 +/- 0.41 0.001% * 2.1259% (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 = 214.9: QD1 ILE 89 - HA ILE 89 2.51 +/- 0.34 99.639% * 99.6619% (0.92 5.98 214.89) = 99.999% kept QG2 VAL 83 - HA ILE 89 6.56 +/- 0.47 0.355% * 0.2481% (0.69 0.02 0.02) = 0.001% QD2 LEU 31 - HA ILE 89 13.15 +/- 0.66 0.006% * 0.0901% (0.25 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.03 A, kept. Peak 2958 (8.62, 3.87, 59.74 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 6.48, residual support = 41.0: O HN GLN 90 - HA ILE 89 2.93 +/- 0.51 99.736% * 99.4968% (0.99 6.48 40.97) = 100.000% kept HN GLY 109 - HA ILE 89 8.79 +/- 0.49 0.204% * 0.0862% (0.28 0.02 0.02) = 0.000% HN SER 82 - HA ILE 89 10.72 +/- 0.22 0.056% * 0.1390% (0.45 0.02 0.02) = 0.000% HN ILE 103 - HA ILE 89 17.15 +/- 0.76 0.004% * 0.2780% (0.90 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 1 structures by 0.29 A, kept. Peak 2959 (7.92, 3.87, 59.74 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.96, residual support = 214.9: O HN ILE 89 - HA ILE 89 2.79 +/- 0.15 99.995% * 98.8678% (0.76 5.96 214.89) = 100.000% kept HN CYS 21 - HA ILE 89 15.50 +/- 0.73 0.003% * 0.3895% (0.90 0.02 0.02) = 0.000% HN ILE 119 - HA ILE 89 19.39 +/- 0.48 0.001% * 0.4108% (0.95 0.02 0.02) = 0.000% HN SER 37 - HA ILE 89 25.49 +/- 0.76 0.000% * 0.2459% (0.57 0.02 0.02) = 0.000% HN LYS+ 33 - HA ILE 89 21.84 +/- 0.78 0.000% * 0.0859% (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 = 0.933, support = 2.45, residual support = 8.05: HN ALA 91 - HA ILE 89 3.74 +/- 0.63 86.932% * 83.7588% (0.95 2.49 7.87) = 97.676% kept HD1 TRP 87 - HA ILE 89 5.37 +/- 0.15 12.181% * 14.1917% (0.38 1.06 15.48) = 2.319% kept HE3 TRP 87 - HA ILE 89 8.23 +/- 0.37 0.860% * 0.4317% (0.61 0.02 15.48) = 0.005% HN TRP 27 - HA ILE 89 16.02 +/- 0.56 0.017% * 0.6869% (0.97 0.02 0.02) = 0.000% HN ALA 61 - HA ILE 89 18.24 +/- 0.51 0.008% * 0.6383% (0.90 0.02 0.02) = 0.000% HN THR 39 - HA ILE 89 24.55 +/- 0.81 0.001% * 0.2926% (0.41 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.20 A, kept. Peak 2961 (0.10, 1.74, 34.76 ppm): 6 chemical-shift based assignments, quality = 0.739, support = 5.31, residual support = 214.8: O T QD1 ILE 89 - HB ILE 89 3.12 +/- 0.11 80.005% * 99.6065% (0.74 10.00 5.31 214.89) = 99.981% kept QG2 VAL 83 - HB ILE 89 4.36 +/- 0.34 12.133% * 0.0741% (0.55 1.00 0.02 0.02) = 0.011% T QD1 ILE 89 - HB VAL 43 6.35 +/- 0.98 1.787% * 0.2175% (0.16 10.00 0.02 0.02) = 0.005% T QD2 LEU 31 - HB VAL 43 5.45 +/- 0.69 3.831% * 0.0588% (0.04 10.00 0.02 0.02) = 0.003% QG2 VAL 83 - HB VAL 43 5.88 +/- 0.60 2.211% * 0.0162% (0.12 1.00 0.02 0.02) = 0.000% QD2 LEU 31 - HB ILE 89 11.58 +/- 0.52 0.032% * 0.0269% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.16 A, kept. Peak 2962 (-0.07, 1.74, 34.76 ppm): 2 chemical-shift based assignments, quality = 0.785, support = 4.97, residual support = 214.9: O T HG13 ILE 89 - HB ILE 89 2.29 +/- 0.05 99.924% * 99.7821% (0.78 10.00 4.97 214.89) = 100.000% kept T HG13 ILE 89 - HB VAL 43 7.80 +/- 0.67 0.076% * 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 = 5.53, residual support = 214.9: O HN ILE 89 - HB ILE 89 2.69 +/- 0.18 99.862% * 98.4423% (0.61 5.53 214.89) = 100.000% kept HN CYS 21 - HB VAL 43 9.28 +/- 0.64 0.069% * 0.0913% (0.16 0.02 0.02) = 0.000% HN CYS 21 - HB ILE 89 13.11 +/- 0.41 0.008% * 0.4179% (0.72 0.02 0.02) = 0.000% HN ILE 89 - HB VAL 43 10.46 +/- 0.74 0.039% * 0.0778% (0.13 0.02 0.02) = 0.000% HN ILE 119 - HB VAL 43 14.00 +/- 0.51 0.006% * 0.0963% (0.17 0.02 0.02) = 0.000% HN ILE 119 - HB ILE 89 19.80 +/- 0.76 0.001% * 0.4408% (0.76 0.02 0.02) = 0.000% HN LYS+ 33 - HB VAL 43 12.40 +/- 0.76 0.012% * 0.0201% (0.03 0.02 0.02) = 0.000% HN SER 37 - HB VAL 43 15.37 +/- 0.58 0.003% * 0.0576% (0.10 0.02 0.02) = 0.000% HN LYS+ 33 - HB ILE 89 19.86 +/- 0.59 0.001% * 0.0922% (0.16 0.02 0.02) = 0.000% HN SER 37 - HB ILE 89 23.91 +/- 0.43 0.000% * 0.2638% (0.45 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 9.61 +/- 0.47 100.000% *100.0000% (0.41 0.02 0.02) = 100.000% kept Distance limit 3.42 A violated in 20 structures by 6.18 A, eliminated. Peak unassigned. Peak 2965 (7.75, 0.63, 17.89 ppm): 5 chemical-shift based assignments, quality = 0.945, support = 0.02, residual support = 15.5: HD1 TRP 87 - QG2 ILE 89 4.32 +/- 0.08 99.705% * 23.9067% (0.95 0.02 15.48) = 99.859% kept HN TRP 27 - QG2 ILE 89 11.98 +/- 0.52 0.232% * 8.6206% (0.34 0.02 0.02) = 0.084% HN LYS+ 102 - QG2 ILE 89 16.14 +/- 0.52 0.037% * 20.2366% (0.80 0.02 0.02) = 0.032% HN THR 39 - QG2 ILE 89 19.24 +/- 0.34 0.013% * 23.3294% (0.92 0.02 0.02) = 0.013% HN GLU- 36 - QG2 ILE 89 19.35 +/- 0.44 0.013% * 23.9067% (0.95 0.02 0.02) = 0.013% Distance limit 3.47 A violated in 20 structures by 0.85 A, eliminated. Peak unassigned. Peak 2966 (8.63, 0.63, 17.89 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 7.33, residual support = 41.0: HN GLN 90 - QG2 ILE 89 2.63 +/- 0.89 99.723% * 99.1977% (0.61 7.33 40.97) = 99.999% kept HN SER 82 - QG2 ILE 89 8.49 +/- 0.25 0.251% * 0.4121% (0.92 0.02 0.02) = 0.001% HN ILE 103 - QG2 ILE 89 14.20 +/- 0.49 0.015% * 0.1835% (0.41 0.02 0.02) = 0.000% HN SER 117 - QG2 ILE 89 15.65 +/- 0.52 0.009% * 0.0689% (0.15 0.02 0.02) = 0.000% HN GLY 16 - QG2 ILE 89 19.62 +/- 0.86 0.002% * 0.1378% (0.31 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.09 A, kept. Peak 2967 (3.06, 0.63, 17.89 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 0.75, residual support = 4.29: T HB2 PHE 45 - QG2 ILE 89 3.12 +/- 0.32 99.861% * 99.5807% (0.97 10.00 0.75 4.29) = 100.000% kept QE LYS+ 111 - QG2 ILE 89 11.79 +/- 0.76 0.055% * 0.2745% (1.00 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - QG2 ILE 89 10.35 +/- 0.83 0.085% * 0.1448% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 2968 (2.29, 0.63, 17.89 ppm): 11 chemical-shift based assignments, quality = 0.217, support = 4.91, residual support = 36.5: QG GLN 90 - QG2 ILE 89 4.43 +/- 0.88 60.891% * 76.9410% (0.15 5.49 40.97) = 89.045% kept HG2 MET 92 - QG2 ILE 89 5.42 +/- 1.46 36.821% * 15.6146% (0.73 0.24 0.02) = 10.928% kept HB2 GLU- 79 - QG2 ILE 89 9.17 +/- 0.66 0.513% * 1.0285% (0.57 0.02 0.02) = 0.010% HB2 ASP- 44 - QG2 ILE 89 8.53 +/- 0.35 0.739% * 0.5051% (0.28 0.02 0.02) = 0.007% HG2 PRO 52 - QG2 ILE 89 8.61 +/- 1.12 0.795% * 0.4045% (0.22 0.02 0.02) = 0.006% QG GLU- 114 - QG2 ILE 89 10.89 +/- 0.77 0.175% * 1.1752% (0.65 0.02 0.02) = 0.004% HB3 PHE 72 - QG2 ILE 89 13.57 +/- 0.76 0.046% * 0.3595% (0.20 0.02 0.02) = 0.000% QG GLU- 15 - QG2 ILE 89 18.52 +/- 1.02 0.007% * 0.6818% (0.38 0.02 0.02) = 0.000% QB MET 11 - QG2 ILE 89 24.27 +/- 2.76 0.002% * 1.5175% (0.84 0.02 0.02) = 0.000% HG3 GLU- 36 - QG2 ILE 89 21.91 +/- 0.66 0.003% * 1.3192% (0.73 0.02 0.02) = 0.000% QG GLU- 14 - QG2 ILE 89 19.01 +/- 1.55 0.007% * 0.4530% (0.25 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.23 A, kept. Peak 2969 (2.44, 0.63, 17.89 ppm): 8 chemical-shift based assignments, quality = 0.487, support = 0.75, residual support = 4.29: T HB3 PHE 45 - QG2 ILE 89 2.63 +/- 0.48 99.587% * 97.9151% (0.49 10.00 0.75 4.29) = 99.998% kept HB3 ASP- 86 - QG2 ILE 89 7.96 +/- 0.25 0.229% * 0.5364% (1.00 1.00 0.02 0.02) = 0.001% HG3 MET 96 - QG2 ILE 89 9.18 +/- 0.37 0.094% * 0.1830% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 107 - QG2 ILE 89 9.69 +/- 0.45 0.071% * 0.0828% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - QG2 ILE 89 12.93 +/- 0.68 0.014% * 0.2611% (0.49 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - QG2 ILE 89 16.12 +/- 0.30 0.003% * 0.4100% (0.76 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - QG2 ILE 89 17.14 +/- 0.58 0.002% * 0.5177% (0.97 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - QG2 ILE 89 21.05 +/- 0.60 0.001% * 0.0939% (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 2970 (1.34, 0.63, 17.89 ppm): 12 chemical-shift based assignments, quality = 0.472, support = 1.99, residual support = 11.3: QB ALA 84 - QG2 ILE 89 3.37 +/- 0.14 90.773% * 39.2934% (0.49 1.83 11.72) = 92.082% kept QB ALA 88 - QG2 ILE 89 5.38 +/- 0.14 5.668% * 53.6887% (0.31 3.94 6.36) = 7.856% kept HB3 LEU 80 - QG2 ILE 89 7.25 +/- 1.31 1.530% * 0.8746% (0.99 0.02 0.02) = 0.035% HB3 PRO 93 - QG2 ILE 89 6.90 +/- 0.18 1.290% * 0.3956% (0.45 0.02 0.02) = 0.013% HB3 ASP- 44 - QG2 ILE 89 7.96 +/- 0.45 0.560% * 0.7654% (0.87 0.02 0.02) = 0.011% HG2 LYS+ 111 - QG2 ILE 89 11.47 +/- 0.77 0.066% * 0.8516% (0.97 0.02 0.02) = 0.001% HG LEU 98 - QG2 ILE 89 11.38 +/- 0.33 0.064% * 0.5352% (0.61 0.02 0.02) = 0.001% HB2 LEU 31 - QG2 ILE 89 13.68 +/- 0.58 0.021% * 0.8746% (0.99 0.02 0.02) = 0.000% HB2 LEU 63 - QG2 ILE 89 13.69 +/- 0.19 0.021% * 0.8347% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 99 - QG2 ILE 89 18.42 +/- 0.35 0.004% * 0.6744% (0.76 0.02 0.02) = 0.000% QB ALA 124 - QG2 ILE 89 19.69 +/- 0.52 0.002% * 0.6408% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 38 - QG2 ILE 89 21.54 +/- 0.40 0.001% * 0.5708% (0.65 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.08 A, kept. Peak 2971 (-0.07, 0.63, 17.89 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.68, residual support = 214.9: O T HG13 ILE 89 - QG2 ILE 89 2.70 +/- 0.17 100.000% *100.0000% (0.98 10.00 5.68 214.89) = 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 = 6.3, residual support = 214.9: T QD1 ILE 89 - QG2 ILE 89 1.81 +/- 0.09 99.497% * 99.2348% (0.92 10.00 6.30 214.89) = 99.996% kept T QG2 VAL 83 - QG2 ILE 89 4.57 +/- 0.38 0.499% * 0.7384% (0.69 10.00 0.02 0.02) = 0.004% QD2 LEU 31 - QG2 ILE 89 9.89 +/- 0.40 0.004% * 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 = 5.65, residual support = 214.9: O T QD1 ILE 89 - HG12 ILE 89 2.16 +/- 0.01 98.479% * 99.4549% (0.92 10.00 5.65 214.89) = 99.999% kept QG2 VAL 83 - HG12 ILE 89 4.71 +/- 0.73 1.505% * 0.0740% (0.69 1.00 0.02 0.02) = 0.001% T QD1 ILE 89 - HG3 LYS+ 99 16.59 +/- 0.57 0.000% * 0.4033% (0.37 10.00 0.02 0.02) = 0.000% QD2 LEU 31 - HG12 ILE 89 11.22 +/- 0.69 0.005% * 0.0269% (0.25 1.00 0.02 0.02) = 0.000% QD2 LEU 31 - HG3 LYS+ 99 10.68 +/- 1.27 0.009% * 0.0109% (0.10 1.00 0.02 0.02) = 0.000% QG2 VAL 83 - HG3 LYS+ 99 16.59 +/- 0.73 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 = 5.17, residual support = 214.9: O T HG13 ILE 89 - HG12 ILE 89 1.75 +/- 0.00 100.000% * 99.5961% (0.98 10.00 5.17 214.89) = 100.000% kept T HG13 ILE 89 - HG3 LYS+ 99 20.54 +/- 0.69 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 = 0.897, support = 5.27, residual support = 214.9: O T QD1 ILE 89 - HG13 ILE 89 2.16 +/- 0.01 92.964% * 99.8079% (0.90 10.00 5.27 214.89) = 99.992% kept QG2 VAL 83 - HG13 ILE 89 3.65 +/- 0.64 7.027% * 0.1113% (1.00 1.00 0.02 0.02) = 0.008% QD2 LEU 31 - HG13 ILE 89 10.21 +/- 0.58 0.009% * 0.0808% (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 = 5.68, residual support = 214.9: O T QG2 ILE 89 - HG13 ILE 89 2.70 +/- 0.17 98.958% * 99.9734% (0.84 10.00 5.68 214.89) = 100.000% kept QG1 VAL 83 - HG13 ILE 89 5.95 +/- 0.71 1.042% * 0.0266% (0.22 1.00 0.02 0.02) = 0.000% 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 = 214.9: O T HB ILE 89 - HG13 ILE 89 2.29 +/- 0.05 99.902% * 98.8208% (0.49 10.00 4.97 214.89) = 99.999% kept T HB VAL 43 - HG13 ILE 89 7.80 +/- 0.67 0.076% * 0.9882% (0.49 10.00 0.02 0.02) = 0.001% QD LYS+ 81 - HG13 ILE 89 9.77 +/- 0.95 0.021% * 0.0835% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HG13 ILE 89 18.97 +/- 0.67 0.000% * 0.0762% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG13 ILE 89 18.96 +/- 0.60 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 = 5.48, residual support = 214.9: HN ILE 89 - HG13 ILE 89 3.07 +/- 0.29 99.967% * 98.7706% (0.76 5.48 214.89) = 100.000% kept HN CYS 21 - HG13 ILE 89 12.67 +/- 1.04 0.027% * 0.4229% (0.90 0.02 0.02) = 0.000% HN ILE 119 - HG13 ILE 89 18.74 +/- 0.83 0.002% * 0.4461% (0.95 0.02 0.02) = 0.000% HN LYS+ 33 - HG13 ILE 89 18.26 +/- 0.67 0.003% * 0.0933% (0.20 0.02 0.02) = 0.000% HN SER 37 - HG13 ILE 89 22.09 +/- 0.47 0.001% * 0.2670% (0.57 0.02 0.02) = 0.000% Distance limit 3.70 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 = 5.74, residual support = 214.9: HN ILE 89 - HG12 ILE 89 1.87 +/- 0.13 99.992% * 98.2204% (0.76 5.74 214.89) = 100.000% kept HN SER 37 - HG3 LYS+ 99 10.04 +/- 0.73 0.005% * 0.1028% (0.23 0.02 0.02) = 0.000% HN CYS 21 - HG12 ILE 89 14.30 +/- 0.99 0.001% * 0.4016% (0.90 0.02 0.02) = 0.000% HN ILE 119 - HG3 LYS+ 99 15.12 +/- 0.75 0.000% * 0.1718% (0.38 0.02 0.02) = 0.000% HN ILE 119 - HG12 ILE 89 19.42 +/- 0.52 0.000% * 0.4236% (0.95 0.02 0.02) = 0.000% HN LYS+ 33 - HG3 LYS+ 99 13.13 +/- 0.84 0.001% * 0.0359% (0.08 0.02 0.02) = 0.000% HN CYS 21 - HG3 LYS+ 99 19.65 +/- 1.06 0.000% * 0.1629% (0.36 0.02 0.02) = 0.000% HN SER 37 - HG12 ILE 89 23.17 +/- 0.65 0.000% * 0.2535% (0.57 0.02 0.02) = 0.000% HN LYS+ 33 - HG12 ILE 89 19.46 +/- 0.79 0.000% * 0.0886% (0.20 0.02 0.02) = 0.000% HN ILE 89 - HG3 LYS+ 99 22.77 +/- 0.66 0.000% * 0.1388% (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 = 214.9: O T HG13 ILE 89 - QD1 ILE 89 2.16 +/- 0.01 100.000% *100.0000% (0.98 10.00 5.27 214.89) = 100.000% kept Distance limit 2.49 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 = 6.3, residual support = 214.9: T QG2 ILE 89 - QD1 ILE 89 1.81 +/- 0.09 99.905% * 99.7342% (0.84 10.00 6.30 214.89) = 100.000% kept T QG1 VAL 83 - QD1 ILE 89 6.28 +/- 0.81 0.095% * 0.2658% (0.22 10.00 0.02 0.02) = 0.000% Distance limit 2.89 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 = 5.65, residual support = 214.9: O T HG12 ILE 89 - QD1 ILE 89 2.16 +/- 0.01 99.975% * 99.2664% (1.00 10.00 5.65 214.89) = 100.000% kept HG2 LYS+ 74 - QD1 ILE 89 9.77 +/- 1.29 0.017% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QD1 ILE 89 11.66 +/- 0.95 0.005% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD1 ILE 89 16.59 +/- 0.57 0.000% * 0.4460% (0.45 10.00 0.02 0.02) = 0.000% HG LEU 71 - QD1 ILE 89 14.73 +/- 1.22 0.001% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - QD1 ILE 89 14.74 +/- 0.94 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD1 ILE 89 15.97 +/- 1.03 0.001% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD1 ILE 89 16.43 +/- 0.79 0.001% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.71 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 = 214.8: O T HB ILE 89 - QD1 ILE 89 3.12 +/- 0.11 97.652% * 98.8208% (0.49 10.00 5.31 214.89) = 99.977% kept T HB VAL 43 - QD1 ILE 89 6.35 +/- 0.98 2.190% * 0.9882% (0.49 10.00 0.02 0.02) = 0.022% QD LYS+ 81 - QD1 ILE 89 9.53 +/- 0.75 0.142% * 0.0835% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QD1 ILE 89 15.13 +/- 0.44 0.008% * 0.0762% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 ILE 89 15.11 +/- 0.44 0.008% * 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 = 0.526, support = 0.02, residual support = 0.02: T HB3 MET 96 - QD1 ILE 89 5.37 +/- 0.43 99.170% * 63.9859% (0.53 10.00 0.02 0.02) = 99.888% kept HB3 ARG+ 54 - QD1 ILE 89 14.75 +/- 0.67 0.261% * 10.5495% (0.87 1.00 0.02 0.02) = 0.043% HB VAL 18 - QD1 ILE 89 14.51 +/- 1.24 0.274% * 7.3765% (0.61 1.00 0.02 0.02) = 0.032% HB2 LEU 40 - QD1 ILE 89 15.60 +/- 0.60 0.174% * 10.9071% (0.90 1.00 0.02 0.02) = 0.030% HB2 LEU 67 - QD1 ILE 89 17.34 +/- 1.23 0.094% * 4.1485% (0.34 1.00 0.02 0.02) = 0.006% HB3 GLU- 14 - QD1 ILE 89 21.48 +/- 2.12 0.027% * 3.0326% (0.25 1.00 0.02 0.02) = 0.001% Distance limit 3.44 A violated in 20 structures by 1.92 A, eliminated. Peak unassigned. Peak 2985 (2.49, 0.09, 50.60 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 3.44, residual support = 15.5: T HB3 TRP 87 - QD1 ILE 89 1.93 +/- 0.08 99.961% * 99.8369% (0.76 10.00 3.44 15.48) = 100.000% kept HG3 MET 96 - QD1 ILE 89 7.26 +/- 0.43 0.039% * 0.0177% (0.14 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - QD1 ILE 89 16.81 +/- 0.51 0.000% * 0.1091% (0.84 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - QD1 ILE 89 19.83 +/- 0.88 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 = 0.484, support = 0.02, residual support = 0.02: HA PHE 60 - QD1 ILE 89 12.10 +/- 0.63 51.212% * 62.4025% (0.57 0.02 0.02) = 63.533% kept HB THR 118 - QD1 ILE 89 12.20 +/- 0.43 48.788% * 37.5975% (0.34 0.02 0.02) = 36.467% kept Distance limit 2.84 A violated in 20 structures by 7.94 A, eliminated. Peak unassigned. Peak 2987 (6.84, 0.09, 50.60 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 0.902, residual support = 4.29: QD PHE 45 - QD1 ILE 89 3.19 +/- 0.64 99.969% * 89.7392% (0.45 0.90 4.29) = 99.999% kept HD2 HIS 122 - QD1 ILE 89 13.91 +/- 0.34 0.025% * 4.3979% (0.99 0.02 0.02) = 0.001% HE22 GLN 116 - QD1 ILE 89 18.91 +/- 0.72 0.004% * 4.3493% (0.98 0.02 0.02) = 0.000% HE22 GLN 17 - QD1 ILE 89 19.92 +/- 1.42 0.003% * 1.5136% (0.34 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.06 A, kept. Peak 2988 (7.69, 0.09, 50.60 ppm): 4 chemical-shift based assignments, quality = 0.902, support = 2.24, residual support = 15.5: HN TRP 87 - QD1 ILE 89 4.20 +/- 0.22 70.702% * 79.1467% (0.97 2.27 15.48) = 90.764% kept HE3 TRP 87 - QD1 ILE 89 4.87 +/- 0.10 29.279% * 19.4476% (0.28 1.94 15.48) = 9.236% kept HN GLN 17 - QD1 ILE 89 18.47 +/- 1.08 0.010% * 0.7223% (1.00 0.02 0.02) = 0.000% HD21 ASN 69 - QD1 ILE 89 19.40 +/- 1.22 0.008% * 0.6833% (0.95 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.21 A, kept. Peak 2989 (7.92, 0.09, 50.60 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.85, residual support = 214.9: HN ILE 89 - QD1 ILE 89 3.35 +/- 0.39 99.887% * 98.8474% (0.76 5.85 214.89) = 100.000% kept HN CYS 21 - QD1 ILE 89 11.39 +/- 1.16 0.079% * 0.3965% (0.90 0.02 0.02) = 0.000% HN ILE 119 - QD1 ILE 89 14.25 +/- 0.38 0.020% * 0.4183% (0.95 0.02 0.02) = 0.000% HN SER 37 - QD1 ILE 89 18.72 +/- 0.81 0.004% * 0.2503% (0.57 0.02 0.02) = 0.000% HN LYS+ 33 - QD1 ILE 89 15.91 +/- 0.98 0.010% * 0.0875% (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 = 6.03, residual support = 95.4: HN GLN 90 - QG GLN 90 2.62 +/- 0.67 99.969% * 99.2730% (0.69 6.03 95.39) = 100.000% kept HN GLY 109 - QG GLN 90 11.15 +/- 1.19 0.030% * 0.3293% (0.69 0.02 0.02) = 0.000% HN ILE 103 - QG GLN 90 19.30 +/- 1.24 0.001% * 0.3977% (0.83 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.02 A, kept. Peak 2991 (8.62, 1.87, 31.73 ppm): 4 chemical-shift based assignments, quality = 0.828, support = 5.59, residual support = 95.4: O HN GLN 90 - HB3 GLN 90 3.56 +/- 0.35 99.752% * 99.4180% (0.83 5.59 95.39) = 100.000% kept HN SER 82 - HB3 GLN 90 10.84 +/- 0.56 0.161% * 0.1608% (0.37 0.02 0.02) = 0.000% HN GLY 109 - HB3 GLN 90 11.80 +/- 0.48 0.085% * 0.0997% (0.23 0.02 0.02) = 0.000% HN ILE 103 - HB3 GLN 90 22.23 +/- 0.85 0.002% * 0.3216% (0.75 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.15 A, kept. Peak 2992 (8.04, 2.15, 31.73 ppm): 8 chemical-shift based assignments, quality = 0.161, support = 3.83, residual support = 53.6: O HN GLU- 79 - HB3 GLU- 79 2.96 +/- 0.40 99.242% * 91.8276% (0.16 3.83 53.63) = 99.987% kept HN SER 85 - HB2 GLN 90 7.51 +/- 0.61 0.533% * 1.8228% (0.61 0.02 0.02) = 0.011% HN SER 85 - HB3 GLU- 79 10.33 +/- 0.37 0.071% * 1.3192% (0.44 0.02 0.02) = 0.001% HN THR 94 - HB2 GLN 90 11.12 +/- 0.47 0.045% * 1.6384% (0.55 0.02 0.02) = 0.001% HN GLU- 79 - HB2 GLN 90 10.31 +/- 0.98 0.086% * 0.6632% (0.22 0.02 0.02) = 0.001% HN THR 94 - HB3 GLU- 79 12.89 +/- 0.73 0.017% * 1.1857% (0.40 0.02 0.02) = 0.000% HN GLN 32 - HB3 GLU- 79 16.62 +/- 0.66 0.004% * 0.6479% (0.22 0.02 0.02) = 0.000% HN GLN 32 - HB2 GLN 90 23.68 +/- 0.87 0.000% * 0.8952% (0.30 0.02 0.02) = 0.000% Distance limit 3.50 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 = 4.14, residual support = 53.6: O T HA GLU- 79 - HB3 GLU- 79 2.87 +/- 0.18 95.557% * 97.1719% (0.57 10.00 4.14 53.63) = 99.995% kept HB THR 77 - HB2 GLN 90 5.32 +/- 0.77 3.488% * 0.1097% (0.64 1.00 0.02 0.02) = 0.004% HA SER 85 - HB2 GLN 90 6.68 +/- 0.51 0.676% * 0.1097% (0.64 1.00 0.02 0.02) = 0.001% T HA GLU- 79 - HB2 GLN 90 11.76 +/- 0.89 0.022% * 1.3427% (0.78 10.00 0.02 0.02) = 0.000% HB THR 77 - HB3 GLU- 79 8.24 +/- 0.44 0.203% * 0.0794% (0.46 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB3 GLU- 79 12.55 +/- 0.69 0.017% * 0.0720% (0.42 1.00 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 79 12.84 +/- 0.37 0.013% * 0.0794% (0.46 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLN 90 14.67 +/- 0.98 0.006% * 0.1188% (0.69 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLN 90 14.42 +/- 0.60 0.006% * 0.0995% (0.58 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB3 GLU- 79 15.13 +/- 0.84 0.005% * 0.0561% (0.33 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 GLU- 79 18.08 +/- 1.10 0.002% * 0.0860% (0.50 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLN 90 17.94 +/- 0.56 0.002% * 0.0776% (0.45 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLN 90 21.33 +/- 0.59 0.001% * 0.1229% (0.72 1.00 0.02 0.02) = 0.000% HA MET 11 - HB3 GLU- 79 26.08 +/- 4.85 0.001% * 0.0681% (0.40 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 GLU- 79 21.79 +/- 0.92 0.001% * 0.0889% (0.52 1.00 0.02 0.02) = 0.000% HA THR 39 - HB3 GLU- 79 24.08 +/- 0.85 0.000% * 0.0938% (0.55 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 GLN 90 29.23 +/- 0.60 0.000% * 0.1296% (0.76 1.00 0.02 0.02) = 0.000% HA MET 11 - HB2 GLN 90 37.06 +/- 4.83 0.000% * 0.0941% (0.55 1.00 0.02 0.02) = 0.000% Distance limit 3.56 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 = 0.749, support = 0.02, residual support = 0.02: QG2 THR 77 - QG GLN 90 5.15 +/- 0.88 41.804% * 37.2292% (0.88 0.02 0.02) = 50.658% kept QB ALA 88 - QG GLN 90 4.83 +/- 0.86 57.994% * 26.0896% (0.62 0.02 0.02) = 49.249% kept QG2 THR 23 - QG GLN 90 12.65 +/- 1.44 0.197% * 14.2548% (0.34 0.02 0.02) = 0.091% HG2 LYS+ 99 - QG GLN 90 24.51 +/- 1.17 0.003% * 9.4707% (0.22 0.02 0.02) = 0.001% HG2 LYS+ 38 - QG GLN 90 27.29 +/- 1.36 0.002% * 12.9557% (0.31 0.02 0.02) = 0.001% Distance limit 3.36 A violated in 13 structures by 0.90 A, eliminated. Peak unassigned. Peak 2995 (1.53, 2.27, 34.07 ppm): 10 chemical-shift based assignments, quality = 0.232, support = 0.0197, residual support = 0.0197: QG LYS+ 81 - QG GLN 90 6.13 +/- 1.09 97.154% * 3.4351% (0.18 0.02 0.02) = 90.493% kept HD3 LYS+ 74 - QG GLN 90 14.31 +/- 1.30 0.875% * 17.3194% (0.89 0.02 0.02) = 4.111% kept HB3 LYS+ 111 - QG GLN 90 16.10 +/- 1.20 0.811% * 17.3580% (0.90 0.02 0.02) = 3.816% kept HG2 LYS+ 106 - QG GLN 90 15.28 +/- 1.32 0.821% * 2.6782% (0.14 0.02 0.02) = 0.596% HG LEU 104 - QG GLN 90 21.77 +/- 1.11 0.076% * 17.0143% (0.88 0.02 0.02) = 0.350% HB3 LYS+ 121 - QG GLN 90 22.74 +/- 1.11 0.068% * 17.0143% (0.88 0.02 0.02) = 0.313% QD LYS+ 66 - QG GLN 90 24.15 +/- 0.87 0.041% * 9.8273% (0.51 0.02 0.02) = 0.110% HG2 LYS+ 33 - QG GLN 90 23.02 +/- 1.24 0.047% * 8.4490% (0.44 0.02 0.02) = 0.108% HD2 LYS+ 121 - QG GLN 90 23.50 +/- 1.63 0.062% * 3.8645% (0.20 0.02 0.02) = 0.065% HG2 LYS+ 65 - QG GLN 90 23.87 +/- 1.14 0.045% * 3.0399% (0.16 0.02 0.02) = 0.037% Distance limit 3.61 A violated in 19 structures by 2.50 A, eliminated. Peak unassigned. Peak 2996 (2.26, 1.89, 34.43 ppm): 11 chemical-shift based assignments, quality = 0.725, support = 2.95, residual support = 63.6: O HG3 MET 92 - HB2 MET 92 2.80 +/- 0.25 98.682% * 80.3653% (0.73 1.00 2.96 63.71) = 99.903% kept T QG GLN 90 - HB2 MET 92 8.02 +/- 2.09 1.275% * 5.9937% (0.80 10.00 0.02 0.02) = 0.096% T HB2 ASP- 105 - HB2 MET 92 15.39 +/- 0.58 0.004% * 2.5533% (0.34 10.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 MET 92 12.07 +/- 0.60 0.018% * 0.4540% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 MET 92 15.62 +/- 0.99 0.004% * 0.7469% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 MET 92 12.80 +/- 1.03 0.014% * 0.1311% (0.18 1.00 0.02 0.02) = 0.000% T QG GLU- 14 - HB2 MET 92 25.29 +/- 1.68 0.000% * 4.8422% (0.65 10.00 0.02 0.02) = 0.000% T QG GLU- 15 - HB2 MET 92 24.55 +/- 1.15 0.000% * 3.6435% (0.49 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 MET 92 18.22 +/- 1.12 0.002% * 0.5435% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 MET 92 24.20 +/- 1.44 0.000% * 0.6252% (0.84 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 MET 92 27.04 +/- 0.69 0.000% * 0.1013% (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 2997 (8.47, 1.89, 34.43 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 3.94, residual support = 63.7: O HN MET 92 - HB2 MET 92 2.85 +/- 0.39 99.762% * 98.6296% (0.92 3.94 63.71) = 99.999% kept HN THR 46 - HB2 MET 92 8.67 +/- 0.83 0.201% * 0.5415% (1.00 0.02 0.02) = 0.001% HN LYS+ 112 - HB2 MET 92 11.75 +/- 1.51 0.032% * 0.1509% (0.28 0.02 0.02) = 0.000% HN LYS+ 74 - HB2 MET 92 15.91 +/- 0.61 0.004% * 0.4346% (0.80 0.02 0.02) = 0.000% HN MET 11 - HB2 MET 92 36.27 +/- 3.81 0.000% * 0.2433% (0.45 0.02 0.02) = 0.000% Distance limit 3.52 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 = 63.7: O T HA MET 92 - HB2 MET 92 2.98 +/- 0.16 99.998% * 99.8006% (0.61 10.00 3.87 63.71) = 100.000% kept HA VAL 41 - HB2 MET 92 19.58 +/- 0.74 0.001% * 0.0676% (0.41 1.00 0.02 0.02) = 0.000% HA HIS 122 - HB2 MET 92 21.84 +/- 0.70 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 = 63.7: O HG3 MET 92 - HB3 MET 92 2.55 +/- 0.26 99.386% * 95.3488% (0.73 3.25 63.71) = 99.996% kept QG GLN 90 - HB3 MET 92 8.72 +/- 1.83 0.592% * 0.6475% (0.80 0.02 0.02) = 0.004% HB2 ASP- 44 - HB3 MET 92 12.15 +/- 0.52 0.009% * 0.4905% (0.61 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 MET 92 15.31 +/- 0.99 0.002% * 0.8069% (1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 MET 92 13.01 +/- 0.67 0.007% * 0.1416% (0.18 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 MET 92 15.59 +/- 0.64 0.002% * 0.2758% (0.34 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 MET 92 18.25 +/- 1.13 0.001% * 0.5872% (0.73 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 MET 92 24.80 +/- 0.99 0.000% * 0.6755% (0.84 0.02 0.02) = 0.000% QG GLU- 14 - HB3 MET 92 25.31 +/- 1.79 0.000% * 0.5231% (0.65 0.02 0.02) = 0.000% QG GLU- 15 - HB3 MET 92 24.61 +/- 1.23 0.000% * 0.3936% (0.49 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 MET 92 27.59 +/- 1.04 0.000% * 0.1094% (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 = 63.7: O T HA MET 92 - HB3 MET 92 2.54 +/- 0.22 99.999% * 99.8006% (0.61 10.00 4.18 63.71) = 100.000% kept HA HIS 122 - HB3 MET 92 21.91 +/- 0.66 0.000% * 0.1318% (0.80 1.00 0.02 0.02) = 0.000% HA VAL 41 - HB3 MET 92 20.05 +/- 0.54 0.000% * 0.0676% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.62 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 = 63.7: O T HA MET 92 - HG2 MET 92 2.88 +/- 0.29 99.999% * 99.8006% (0.61 10.00 2.49 63.71) = 100.000% kept HA VAL 41 - HG2 MET 92 21.47 +/- 0.92 0.001% * 0.0676% (0.41 1.00 0.02 0.02) = 0.000% HA HIS 122 - HG2 MET 92 23.94 +/- 0.82 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 = 0.321, support = 0.0199, residual support = 3.29: HB2 SER 37 - QG2 THR 39 3.94 +/- 0.36 95.080% * 10.7941% (0.30 0.02 3.63) = 90.716% kept HA1 GLY 16 - QG2 THR 39 8.35 +/- 1.81 4.588% * 21.7367% (0.60 0.02 0.02) = 8.814% kept HA LYS+ 66 - QG2 THR 39 10.51 +/- 0.49 0.303% * 16.6488% (0.46 0.02 0.02) = 0.446% HA1 GLY 16 - QG2 THR 23 18.60 +/- 0.84 0.010% * 12.1974% (0.33 0.02 0.02) = 0.011% HB2 SER 37 - QG2 THR 23 19.05 +/- 0.74 0.009% * 6.0571% (0.17 0.02 0.02) = 0.005% HA LYS+ 66 - QG2 THR 23 22.60 +/- 0.60 0.003% * 9.3424% (0.26 0.02 0.02) = 0.003% HA1 GLY 16 - QB ALA 91 23.26 +/- 0.68 0.002% * 10.2645% (0.28 0.02 0.02) = 0.002% HA LYS+ 66 - QB ALA 91 22.87 +/- 0.63 0.003% * 7.8619% (0.22 0.02 0.02) = 0.002% HB2 SER 37 - QB ALA 91 25.39 +/- 0.87 0.001% * 5.0972% (0.14 0.02 0.02) = 0.001% Distance limit 3.30 A violated in 7 structures by 0.60 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3003 (8.45, 1.69, 34.43 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 4.25, residual support = 63.7: O HN MET 92 - HB3 MET 92 3.63 +/- 0.30 99.344% * 99.3140% (0.92 4.25 63.71) = 99.998% kept HN THR 46 - HB3 MET 92 8.85 +/- 0.54 0.590% * 0.3870% (0.76 0.02 0.02) = 0.002% HN ASP- 113 - HB3 MET 92 12.86 +/- 1.02 0.052% * 0.1263% (0.25 0.02 0.02) = 0.000% HN LYS+ 74 - HB3 MET 92 16.12 +/- 0.51 0.014% * 0.1727% (0.34 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.02 A, kept. Peak 3004 (4.43, 1.69, 34.43 ppm): 10 chemical-shift based assignments, quality = 0.755, support = 0.0198, residual support = 0.0198: HA THR 46 - HB3 MET 92 6.80 +/- 0.75 76.488% * 16.4223% (0.80 0.02 0.02) = 92.629% kept HA GLN 90 - HB3 MET 92 8.75 +/- 0.47 19.797% * 3.5917% (0.18 0.02 0.02) = 5.244% kept HA PHE 55 - HB3 MET 92 12.26 +/- 1.07 2.534% * 6.3300% (0.31 0.02 0.02) = 1.183% kept HA VAL 42 - HB3 MET 92 16.07 +/- 0.52 0.448% * 18.3930% (0.90 0.02 0.02) = 0.608% HA PRO 58 - HB3 MET 92 15.60 +/- 0.88 0.570% * 5.1139% (0.25 0.02 0.02) = 0.215% HA GLN 17 - HB3 MET 92 22.43 +/- 1.00 0.062% * 17.7900% (0.87 0.02 0.02) = 0.081% HA LEU 40 - HB3 MET 92 22.63 +/- 0.53 0.058% * 3.1644% (0.15 0.02 0.02) = 0.013% HA SER 37 - HB3 MET 92 30.69 +/- 0.51 0.009% * 17.7900% (0.87 0.02 0.02) = 0.012% HA GLU- 15 - HB3 MET 92 26.03 +/- 0.85 0.026% * 5.7022% (0.28 0.02 0.02) = 0.011% HA SER 13 - HB3 MET 92 31.31 +/- 1.96 0.009% * 5.7022% (0.28 0.02 0.02) = 0.004% Distance limit 4.07 A violated in 20 structures by 2.40 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 = 63.7: O T HA MET 92 - HG3 MET 92 3.19 +/- 0.58 99.982% * 99.9198% (0.99 10.00 3.97 63.71) = 100.000% kept HA LYS+ 74 - HG3 MET 92 14.60 +/- 1.00 0.017% * 0.0491% (0.49 1.00 0.02 0.02) = 0.000% HA HIS 122 - HG3 MET 92 23.42 +/- 0.88 0.001% * 0.0311% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 4.08 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 = 63.7: HN MET 92 - HG3 MET 92 3.59 +/- 0.77 99.424% * 99.2793% (0.92 4.04 63.71) = 99.998% kept HN THR 46 - HG3 MET 92 9.81 +/- 0.98 0.507% * 0.4066% (0.76 0.02 0.02) = 0.002% HN ASP- 113 - HG3 MET 92 13.95 +/- 1.64 0.055% * 0.1327% (0.25 0.02 0.02) = 0.000% HN LYS+ 74 - HG3 MET 92 17.34 +/- 1.04 0.014% * 0.1815% (0.34 0.02 0.02) = 0.000% Distance limit 4.19 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 7.02 +/- 0.38 94.396% * 67.4545% (0.41 0.02 0.02) = 99.310% kept HN LYS+ 65 - HB2 PRO 93 15.37 +/- 0.47 0.880% * 25.3164% (0.15 0.02 0.02) = 0.347% QD PHE 45 - HG3 GLN 30 12.43 +/- 1.16 3.846% * 5.2564% (0.03 0.02 0.02) = 0.315% HN LYS+ 65 - HG3 GLN 30 15.51 +/- 0.97 0.878% * 1.9728% (0.01 0.02 0.02) = 0.027% Distance limit 4.17 A violated in 20 structures by 2.85 A, eliminated. Peak unassigned. Peak 3008 (8.03, 2.06, 34.10 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 4.36, residual support = 15.5: O HN THR 94 - HB2 PRO 93 4.04 +/- 0.04 99.708% * 99.4544% (1.00 4.36 15.46) = 99.999% kept HN GLU- 79 - HB2 PRO 93 11.65 +/- 0.67 0.185% * 0.3321% (0.73 0.02 0.02) = 0.001% HN SER 85 - HB2 PRO 93 14.91 +/- 0.29 0.040% * 0.1411% (0.31 0.02 0.02) = 0.000% HN GLU- 79 - HG3 GLN 30 15.58 +/- 1.08 0.034% * 0.0259% (0.06 0.02 0.02) = 0.000% HN THR 94 - HG3 GLN 30 17.20 +/- 1.33 0.019% * 0.0356% (0.08 0.02 0.02) = 0.000% HN SER 85 - HG3 GLN 30 17.97 +/- 1.17 0.014% * 0.0110% (0.02 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 3009 (6.88, 1.81, 24.81 ppm): 2 chemical-shift based assignments, quality = 0.408, support = 0.0198, residual support = 0.0198: QD PHE 45 - HG2 PRO 93 8.69 +/- 0.26 98.009% * 72.7108% (0.41 0.02 0.02) = 99.243% kept HN LYS+ 65 - HG2 PRO 93 16.78 +/- 0.87 1.991% * 27.2892% (0.15 0.02 0.02) = 0.757% Distance limit 4.01 A violated in 20 structures by 4.68 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 = 129.8: O HB2 PRO 93 - HG3 PRO 93 2.31 +/- 0.00 99.915% * 95.2291% (0.84 1.00 5.30 129.77) = 100.000% kept HB2 ARG+ 54 - HG3 PRO 93 7.96 +/- 0.52 0.066% * 0.4291% (1.00 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG3 PRO 93 10.00 +/- 0.73 0.017% * 0.4291% (1.00 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HG3 PRO 93 21.27 +/- 1.41 0.000% * 2.6085% (0.61 10.00 0.02 0.02) = 0.000% HB ILE 119 - HG3 PRO 93 15.30 +/- 0.60 0.001% * 0.3857% (0.90 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 PRO 93 20.31 +/- 0.97 0.000% * 0.3857% (0.90 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 PRO 93 27.45 +/- 0.53 0.000% * 0.3592% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 PRO 93 23.84 +/- 0.80 0.000% * 0.1072% (0.25 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HG3 PRO 93 32.63 +/- 3.30 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 = 129.8: O T HG2 PRO 93 - HG3 PRO 93 1.75 +/- 0.00 98.191% * 96.9677% (0.99 10.00 3.97 129.77) = 99.999% kept HB3 PRO 52 - HG3 PRO 93 3.86 +/- 1.11 1.808% * 0.0367% (0.38 1.00 0.02 0.54) = 0.001% T QB LYS+ 65 - HG3 PRO 93 16.18 +/- 0.69 0.000% * 0.7477% (0.76 10.00 0.02 0.02) = 0.000% T HB VAL 41 - HG3 PRO 93 19.40 +/- 0.65 0.000% * 0.7834% (0.80 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 PRO 93 21.82 +/- 0.45 0.000% * 0.8486% (0.87 10.00 0.02 0.02) = 0.000% T HG LEU 123 - HG3 PRO 93 20.36 +/- 0.60 0.000% * 0.3672% (0.38 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 PRO 93 17.25 +/- 0.91 0.000% * 0.0925% (0.95 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 PRO 93 19.22 +/- 0.65 0.000% * 0.0633% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 PRO 93 19.66 +/- 0.63 0.000% * 0.0710% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 PRO 93 20.39 +/- 1.32 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.74 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 = 129.8: O T HG3 PRO 93 - HG2 PRO 93 1.75 +/- 0.00 99.476% * 97.0769% (0.95 10.00 3.97 129.77) = 99.999% kept HB3 MET 92 - HG2 PRO 93 4.38 +/- 0.51 0.520% * 0.0947% (0.92 1.00 0.02 1.31) = 0.001% T HD2 LYS+ 111 - HG2 PRO 93 9.90 +/- 0.56 0.003% * 1.0059% (0.98 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG2 PRO 93 12.62 +/- 0.87 0.001% * 0.0622% (0.61 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 PRO 93 17.46 +/- 0.93 0.000% * 0.2285% (0.22 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 PRO 93 22.10 +/- 0.91 0.000% * 0.8217% (0.80 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 PRO 93 15.36 +/- 0.68 0.000% * 0.0822% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 PRO 93 15.80 +/- 0.64 0.000% * 0.0285% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 PRO 93 20.43 +/- 0.68 0.000% * 0.0990% (0.97 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 PRO 93 27.01 +/- 0.50 0.000% * 0.4219% (0.41 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 PRO 93 16.99 +/- 0.52 0.000% * 0.0203% (0.20 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG2 PRO 93 21.05 +/- 0.55 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 = 0.961, support = 3.86, residual support = 125.8: O HD3 PRO 93 - HG3 PRO 93 2.30 +/- 0.00 73.687% * 90.1503% (0.97 3.97 129.77) = 96.927% kept HB3 CYS 53 - HG3 PRO 93 3.25 +/- 1.02 25.897% * 8.1241% (0.84 0.41 0.02) = 3.070% kept QB PHE 55 - HG3 PRO 93 6.35 +/- 0.96 0.370% * 0.4698% (1.00 0.02 0.02) = 0.003% HB2 PHE 59 - HG3 PRO 93 8.84 +/- 0.92 0.029% * 0.4346% (0.92 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG3 PRO 93 9.47 +/- 0.67 0.018% * 0.3598% (0.76 0.02 0.02) = 0.000% HD3 PRO 68 - HG3 PRO 93 21.87 +/- 1.06 0.000% * 0.4615% (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 = 129.8: O HD2 PRO 93 - HG3 PRO 93 2.87 +/- 0.00 99.965% * 97.2575% (0.25 3.97 129.77) = 99.999% kept HA THR 77 - HG3 PRO 93 10.99 +/- 0.56 0.033% * 1.8147% (0.92 0.02 0.02) = 0.001% HB2 TRP 27 - HG3 PRO 93 18.60 +/- 0.59 0.001% * 0.4902% (0.25 0.02 0.02) = 0.000% HA LEU 31 - HG3 PRO 93 21.34 +/- 0.68 0.001% * 0.4377% (0.22 0.02 0.02) = 0.000% Distance limit 3.63 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 16.87 +/- 0.74 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 4.05 A violated in 20 structures by 12.82 A, eliminated. Peak unassigned. Peak 3018 (8.75, 3.58, 50.24 ppm): 4 chemical-shift based assignments, quality = 0.712, support = 2.95, residual support = 6.62: HN ALA 110 - HD2 PRO 93 3.90 +/- 0.39 98.243% * 99.2019% (0.71 2.95 6.62) = 99.990% kept HN PHE 45 - HD2 PRO 93 7.91 +/- 0.25 1.633% * 0.5724% (0.61 0.02 0.02) = 0.010% HN ASP- 44 - HD2 PRO 93 12.18 +/- 0.29 0.121% * 0.1057% (0.11 0.02 0.02) = 0.000% HN GLU- 25 - HD2 PRO 93 22.19 +/- 0.63 0.003% * 0.1200% (0.13 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.06 A, kept. Peak 3019 (4.60, 3.58, 50.24 ppm): 6 chemical-shift based assignments, quality = 0.38, support = 0.98, residual support = 0.973: HA1 GLY 109 - HD2 PRO 93 4.49 +/- 0.54 76.051% * 88.9743% (0.38 0.99 0.98) = 99.406% kept HA CYS 50 - HD2 PRO 93 5.92 +/- 1.07 23.263% * 1.6698% (0.35 0.02 0.02) = 0.571% HA TRP 49 - HD2 PRO 93 10.01 +/- 1.01 0.640% * 2.3564% (0.50 0.02 0.02) = 0.022% HA CYS 21 - HD2 PRO 93 18.60 +/- 0.37 0.013% * 2.9757% (0.63 0.02 0.02) = 0.001% HA ALA 20 - HD2 PRO 93 16.44 +/- 0.69 0.029% * 0.6008% (0.13 0.02 0.02) = 0.000% HA LYS+ 102 - HD2 PRO 93 22.49 +/- 0.34 0.004% * 3.4229% (0.72 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 3 structures by 0.42 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 2.93 +/- 0.61 99.823% * 93.8278% (0.69 2.31 6.62) = 99.999% kept QB ALA 61 - HD2 PRO 93 12.48 +/- 0.58 0.025% * 0.8570% (0.72 0.02 0.02) = 0.000% HB3 LEU 115 - HD2 PRO 93 9.66 +/- 0.54 0.108% * 0.1504% (0.13 0.02 0.02) = 0.000% HG LEU 80 - HD2 PRO 93 15.54 +/- 0.81 0.009% * 0.8289% (0.70 0.02 0.02) = 0.000% HB2 LEU 80 - HD2 PRO 93 15.09 +/- 1.38 0.012% * 0.4181% (0.35 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD2 PRO 93 14.17 +/- 0.72 0.012% * 0.2651% (0.22 0.02 0.02) = 0.000% HG LEU 73 - HD2 PRO 93 17.71 +/- 0.53 0.003% * 0.5209% (0.44 0.02 0.02) = 0.000% QG LYS+ 66 - HD2 PRO 93 18.17 +/- 0.96 0.002% * 0.6877% (0.58 0.02 0.02) = 0.000% HG12 ILE 19 - HD2 PRO 93 21.45 +/- 0.64 0.001% * 0.7703% (0.65 0.02 0.02) = 0.000% HB3 LEU 67 - HD2 PRO 93 22.20 +/- 1.79 0.001% * 0.8125% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 121 - HD2 PRO 93 19.77 +/- 1.26 0.002% * 0.2930% (0.25 0.02 0.02) = 0.000% HG LEU 40 - HD2 PRO 93 20.05 +/- 0.85 0.002% * 0.1504% (0.13 0.02 0.02) = 0.000% HG2 LYS+ 102 - HD2 PRO 93 24.78 +/- 0.96 0.001% * 0.4181% (0.35 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.01 A, kept. Peak 3021 (1.42, 3.34, 50.24 ppm): 24 chemical-shift based assignments, quality = 0.664, support = 1.14, residual support = 8.16: QB ALA 110 - HD3 PRO 93 3.89 +/- 0.39 58.271% * 56.6095% (0.78 0.75 6.62) = 83.762% kept HB3 LEU 67 - HD3 PRO 68 4.61 +/- 0.20 22.020% * 25.8059% (0.08 3.42 18.09) = 14.429% kept QG LYS+ 66 - HD3 PRO 68 5.21 +/- 0.97 19.181% * 3.7001% (0.05 0.77 0.02) = 1.802% kept QB ALA 61 - HD3 PRO 93 12.22 +/- 0.50 0.057% * 1.1258% (0.58 0.02 0.02) = 0.002% HB3 LYS+ 74 - HD3 PRO 93 13.39 +/- 0.70 0.035% * 1.3935% (0.72 0.02 0.02) = 0.001% HB2 LEU 80 - HD3 PRO 93 14.29 +/- 1.39 0.029% * 1.6463% (0.85 0.02 0.02) = 0.001% QB ALA 61 - HD3 PRO 68 9.93 +/- 0.58 0.207% * 0.2004% (0.10 0.02 0.02) = 0.001% HG LEU 80 - HD3 PRO 93 14.85 +/- 0.83 0.020% * 1.4536% (0.75 0.02 0.02) = 0.001% HG12 ILE 19 - HD3 PRO 68 13.20 +/- 0.58 0.038% * 0.2859% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 121 - HD3 PRO 68 15.24 +/- 1.99 0.023% * 0.2587% (0.13 0.02 0.02) = 0.000% QB LEU 98 - HD3 PRO 93 18.00 +/- 0.11 0.006% * 0.9156% (0.47 0.02 0.02) = 0.000% HG12 ILE 19 - HD3 PRO 93 20.97 +/- 0.65 0.002% * 1.6065% (0.83 0.02 0.02) = 0.000% HD3 LYS+ 121 - HD3 PRO 93 21.08 +/- 1.20 0.002% * 1.4536% (0.75 0.02 0.02) = 0.000% QB LEU 98 - HD3 PRO 68 14.75 +/- 0.96 0.020% * 0.1630% (0.08 0.02 0.02) = 0.000% QG LYS+ 66 - HD3 PRO 93 18.50 +/- 0.89 0.005% * 0.5371% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD3 PRO 68 16.46 +/- 0.81 0.010% * 0.2480% (0.13 0.02 0.02) = 0.000% HG LEU 73 - HD3 PRO 93 17.60 +/- 0.53 0.007% * 0.3048% (0.16 0.02 0.02) = 0.000% HG LEU 73 - HD3 PRO 68 13.44 +/- 0.94 0.035% * 0.0542% (0.03 0.02 0.02) = 0.000% QB ALA 12 - HD3 PRO 68 16.09 +/- 2.02 0.021% * 0.0861% (0.04 0.02 0.02) = 0.000% QB ALA 110 - HD3 PRO 68 18.05 +/- 0.97 0.006% * 0.2687% (0.14 0.02 0.02) = 0.000% HB3 LEU 67 - HD3 PRO 93 22.50 +/- 1.58 0.002% * 0.8471% (0.44 0.02 0.02) = 0.000% QB ALA 12 - HD3 PRO 93 26.95 +/- 2.81 0.001% * 0.4839% (0.25 0.02 0.02) = 0.000% HG LEU 80 - HD3 PRO 68 23.09 +/- 1.34 0.001% * 0.2587% (0.13 0.02 0.02) = 0.000% HB2 LEU 80 - HD3 PRO 68 23.93 +/- 1.32 0.001% * 0.2930% (0.15 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.03 A, kept. Peak 3022 (0.65, 3.95, 72.97 ppm): 1 chemical-shift based assignment, quality = 0.285, support = 2.0, residual support = 5.5: QG2 ILE 89 - HB THR 94 3.35 +/- 0.23 100.000% *100.0000% (0.28 2.00 5.50) = 100.000% kept Distance limit 3.22 A violated in 0 structures by 0.18 A, kept. Peak 3023 (0.10, 3.95, 72.97 ppm): 3 chemical-shift based assignments, quality = 0.771, support = 2.0, residual support = 5.5: QD1 ILE 89 - HB THR 94 3.32 +/- 0.21 99.056% * 98.9959% (0.77 2.00 5.50) = 99.993% kept QG2 VAL 83 - HB THR 94 7.37 +/- 0.40 0.882% * 0.7366% (0.57 0.02 0.02) = 0.007% QD2 LEU 31 - HB THR 94 11.45 +/- 0.53 0.062% * 0.2674% (0.21 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.01 A, kept. Peak 3024 (3.06, 3.95, 72.97 ppm): 3 chemical-shift based assignments, quality = 0.806, support = 2.96, residual support = 27.1: T HB2 PHE 45 - HB THR 94 3.03 +/- 0.34 99.941% * 99.8423% (0.81 10.00 2.96 27.09) = 100.000% kept QE LYS+ 111 - HB THR 94 11.60 +/- 0.48 0.038% * 0.1032% (0.83 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HB THR 94 12.90 +/- 0.68 0.021% * 0.0544% (0.44 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.02 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 13.21 +/- 0.37 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 2.88 A violated in 20 structures by 10.33 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 2.58 +/- 0.16 99.972% * 99.3309% (0.83 3.08 25.30) = 100.000% kept HN GLU- 79 - HB THR 94 12.21 +/- 0.42 0.010% * 0.4695% (0.61 0.02 0.02) = 0.000% HN SER 85 - HB THR 94 11.15 +/- 0.42 0.018% * 0.1996% (0.26 0.02 0.02) = 0.000% Distance limit 3.51 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 = 0.804, support = 3.26, residual support = 26.7: HN PHE 45 - HB THR 94 4.23 +/- 0.09 89.829% * 89.3860% (0.81 3.30 27.09) = 98.673% kept HN ALA 110 - HB THR 94 6.13 +/- 0.35 10.171% * 10.6140% (0.67 0.47 0.02) = 1.327% kept Distance limit 4.08 A violated in 0 structures by 0.09 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 4.62 +/- 0.26 100.000% *100.0000% (0.41 0.02 0.02) = 100.000% kept Distance limit 3.37 A violated in 20 structures by 1.25 A, eliminated. Peak unassigned. Peak 3030 (9.88, 1.19, 21.81 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.04, residual support = 14.2: HN PHE 95 - QG2 THR 94 2.22 +/- 0.16 100.000% *100.0000% (0.97 4.04 14.24) = 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 = 0.531, support = 0.0199, residual support = 0.0199: HA PHE 59 - HA PHE 95 9.26 +/- 0.36 70.415% * 8.2742% (0.25 0.02 0.02) = 44.724% kept HA TRP 87 - HA PHE 95 12.12 +/- 0.28 14.155% * 25.3593% (0.76 0.02 0.02) = 27.554% kept HA LEU 104 - HA PHE 95 12.62 +/- 0.16 11.002% * 27.7167% (0.84 0.02 0.02) = 23.408% kept HA ASP- 86 - HA PHE 95 15.13 +/- 0.27 3.744% * 12.4539% (0.38 0.02 0.02) = 3.579% kept HA GLU- 14 - HA PHE 95 21.30 +/- 1.32 0.510% * 14.8769% (0.45 0.02 0.02) = 0.583% HA ALA 12 - HA PHE 95 26.03 +/- 2.10 0.175% * 11.3190% (0.34 0.02 0.02) = 0.152% Distance limit 3.41 A violated in 20 structures by 5.33 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 2.04 +/- 0.11 99.995% * 99.8140% (0.87 3.44 73.52) = 100.000% kept HN ALA 47 - HA PHE 95 10.83 +/- 0.26 0.005% * 0.1860% (0.28 0.02 0.02) = 0.000% Distance limit 3.54 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 2.20 +/- 0.02 99.994% * 99.8765% (0.80 4.00 11.99) = 100.000% kept HN PHE 72 - HA PHE 95 11.13 +/- 0.24 0.006% * 0.1235% (0.20 0.02 0.02) = 0.000% Distance limit 2.75 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 +/- 0.00 100.000% *100.0000% (0.53 4.33 73.52) = 100.000% kept Distance limit 3.64 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 2.35 +/- 0.05 99.995% * 99.7868% (0.87 3.00 73.52) = 100.000% kept HN ALA 47 - HB2 PHE 95 12.44 +/- 0.30 0.005% * 0.2132% (0.28 0.02 0.02) = 0.000% Distance limit 3.28 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 2.75 +/- 0.02 99.989% * 99.8068% (0.87 3.31 73.52) = 100.000% kept HN ALA 47 - HB3 PHE 95 12.62 +/- 0.34 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 3.64 +/- 0.06 100.000% *100.0000% (0.53 4.20 73.52) = 100.000% kept Distance limit 3.68 A violated in 0 structures by 0.01 A, kept. Peak 3038 (9.89, 3.20, 40.96 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 3.86, residual support = 73.5: O HN PHE 95 - HB2 PHE 95 2.46 +/- 0.09 100.000% *100.0000% (0.53 3.86 73.52) = 100.000% kept Distance limit 3.43 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 = 45.6: QG2 VAL 107 - HB3 PHE 95 4.03 +/- 0.17 92.880% * 95.9782% (0.84 1.74 45.63) = 99.955% kept HG13 ILE 119 - HB3 PHE 95 6.51 +/- 0.66 6.201% * 0.5441% (0.41 0.02 0.02) = 0.038% HG13 ILE 103 - HB3 PHE 95 9.51 +/- 0.60 0.608% * 0.4967% (0.38 0.02 0.02) = 0.003% HG2 LYS+ 121 - HB3 PHE 95 11.84 +/- 0.79 0.167% * 1.2973% (0.98 0.02 0.02) = 0.002% QB ALA 20 - HB3 PHE 95 12.82 +/- 0.50 0.095% * 1.1869% (0.90 0.02 0.02) = 0.001% HB3 LEU 31 - HB3 PHE 95 14.45 +/- 1.06 0.048% * 0.4967% (0.38 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.23 A, kept. Peak 3040 (0.60, 2.54, 40.96 ppm): 7 chemical-shift based assignments, quality = 0.612, support = 0.769, residual support = 1.93: QD1 LEU 63 - HB3 PHE 95 3.98 +/- 0.23 91.315% * 30.5761% (0.57 0.74 1.00) = 86.084% kept QD2 LEU 115 - HB3 PHE 95 6.19 +/- 0.26 6.980% * 64.4767% (0.90 0.98 7.68) = 13.875% kept QD1 LEU 104 - HB3 PHE 95 10.04 +/- 0.54 0.380% * 1.4681% (1.00 0.02 0.02) = 0.017% QD1 LEU 73 - HB3 PHE 95 9.65 +/- 0.65 0.481% * 0.8312% (0.57 0.02 0.02) = 0.012% QG2 ILE 89 - HB3 PHE 95 9.15 +/- 0.22 0.647% * 0.2265% (0.15 0.02 0.02) = 0.005% QG1 VAL 83 - HB3 PHE 95 12.18 +/- 0.46 0.117% * 1.0661% (0.73 0.02 0.02) = 0.004% QD2 LEU 80 - HB3 PHE 95 13.05 +/- 0.68 0.081% * 1.3553% (0.92 0.02 0.02) = 0.003% Distance limit 3.57 A violated in 1 structures by 0.36 A, kept. Peak 3041 (0.38, 2.54, 40.96 ppm): 4 chemical-shift based assignments, quality = 0.641, support = 0.0198, residual support = 0.0198: QG1 VAL 42 - HB3 PHE 95 3.84 +/- 0.17 98.934% * 28.8038% (0.65 0.02 0.02) = 99.161% kept QB ALA 64 - HB3 PHE 95 8.85 +/- 0.54 0.743% * 23.4259% (0.53 0.02 0.02) = 0.606% QB ALA 47 - HB3 PHE 95 12.01 +/- 0.31 0.111% * 34.0277% (0.76 0.02 0.02) = 0.132% HG2 LYS+ 112 - HB3 PHE 95 11.23 +/- 1.36 0.211% * 13.7427% (0.31 0.02 0.02) = 0.101% Distance limit 3.59 A violated in 0 structures by 0.25 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3042 (1.13, 3.20, 40.96 ppm): 7 chemical-shift based assignments, quality = 0.341, support = 3.6, residual support = 45.6: QG2 VAL 107 - HB2 PHE 95 2.77 +/- 0.21 99.443% * 94.2684% (0.34 3.60 45.63) = 99.992% kept HG13 ILE 119 - HB2 PHE 95 6.97 +/- 0.67 0.495% * 1.3783% (0.90 0.02 0.02) = 0.007% HG2 LYS+ 121 - HB2 PHE 95 11.65 +/- 0.91 0.024% * 0.8701% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 PHE 95 11.45 +/- 1.06 0.025% * 0.4273% (0.28 0.02 0.02) = 0.000% QB ALA 20 - HB2 PHE 95 13.86 +/- 0.46 0.007% * 1.4187% (0.92 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 PHE 95 15.67 +/- 1.05 0.003% * 1.3331% (0.87 0.02 0.02) = 0.000% QG1 VAL 24 - HB2 PHE 95 15.91 +/- 1.15 0.003% * 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 = 45.6: T HB VAL 107 - HB2 PHE 95 1.78 +/- 0.09 99.989% * 99.6841% (0.80 10.00 4.31 45.63) = 100.000% kept QE LYS+ 112 - HB2 PHE 95 9.15 +/- 0.51 0.006% * 0.0467% (0.38 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HB2 PHE 95 9.42 +/- 0.47 0.005% * 0.0467% (0.38 1.00 0.02 1.89) = 0.000% QG GLU- 79 - HB2 PHE 95 17.12 +/- 0.81 0.000% * 0.0855% (0.69 1.00 0.02 0.02) = 0.000% QG GLN 32 - HB2 PHE 95 19.18 +/- 0.86 0.000% * 0.1178% (0.95 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HB2 PHE 95 17.86 +/- 0.47 0.000% * 0.0192% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.01 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 = 0.923, support = 0.75, residual support = 5.5: QD1 ILE 89 - QG2 THR 94 3.10 +/- 0.22 98.708% * 97.3666% (0.92 0.75 5.50) = 99.976% kept QG2 VAL 83 - QG2 THR 94 6.58 +/- 0.40 1.121% * 1.9321% (0.69 0.02 0.02) = 0.023% QD2 LEU 31 - QG2 THR 94 9.07 +/- 0.46 0.171% * 0.7014% (0.25 0.02 0.02) = 0.001% Distance limit 3.01 A violated in 0 structures by 0.15 A, kept. Peak 3045 (5.63, 5.31, 54.03 ppm): 1 chemical-shift based assignment, quality = 0.972, support = 1.1, residual support = 2.21: T HA LYS+ 106 - HA MET 96 2.72 +/- 0.23 100.000% *100.0000% (0.97 10.00 1.10 2.21) = 100.000% kept Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 3046 (8.40, 5.31, 54.03 ppm): 3 chemical-shift based assignments, quality = 0.879, support = 6.07, residual support = 45.2: O HN PHE 97 - HA MET 96 2.21 +/- 0.02 99.991% * 99.5705% (0.88 6.07 45.19) = 100.000% kept HN LEU 115 - HA MET 96 10.88 +/- 0.44 0.007% * 0.3278% (0.88 0.02 0.02) = 0.000% HN ASP- 113 - HA MET 96 14.58 +/- 0.33 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 2.91 +/- 0.00 100.000% *100.0000% (0.63 4.09 115.52) = 100.000% kept Distance limit 3.61 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 = 9.82: T QE PHE 45 - HB2 MET 96 3.81 +/- 0.15 98.916% * 98.2942% (0.49 10.00 1.97 9.82) = 99.996% kept T HZ PHE 72 - HB2 MET 96 11.57 +/- 1.25 0.170% * 1.5651% (0.76 10.00 0.02 0.02) = 0.003% QD PHE 72 - HB2 MET 96 8.58 +/- 0.69 0.914% * 0.1407% (0.69 1.00 0.02 0.02) = 0.001% Distance limit 3.68 A violated in 0 structures by 0.14 A, kept. Peak 3049 (8.39, 2.21, 36.87 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 6.07, residual support = 45.2: HN PHE 97 - HB2 MET 96 4.19 +/- 0.11 99.775% * 99.4519% (0.92 6.07 45.19) = 100.000% kept HN LEU 115 - HB2 MET 96 13.32 +/- 0.37 0.097% * 0.3274% (0.92 0.02 0.02) = 0.000% HN ASN 35 - HB2 MET 96 12.83 +/- 0.57 0.125% * 0.0480% (0.14 0.02 0.02) = 0.000% HN ALA 12 - HB2 MET 96 26.32 +/- 2.94 0.002% * 0.1727% (0.49 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.36 A, kept. Peak 3050 (9.31, 2.21, 36.87 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 4.05, residual support = 115.5: O HN MET 96 - HB2 MET 96 2.68 +/- 0.09 100.000% *100.0000% (0.65 4.05 115.52) = 100.000% kept Distance limit 3.59 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 = 0.579, support = 0.02, residual support = 0.02: QD PHE 72 - HB3 MET 96 9.61 +/- 0.65 83.744% * 18.3422% (0.22 0.02 0.02) = 53.644% kept HZ PHE 72 - HB3 MET 96 12.72 +/- 1.27 16.256% * 81.6578% (0.99 0.02 0.02) = 46.356% kept Distance limit 3.53 A violated in 20 structures by 5.79 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 2.64 +/- 0.11 100.000% *100.0000% (0.65 3.97 115.52) = 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 2.36 +/- 0.57 99.421% * 94.5898% (0.73 2.00 16.41) = 99.995% kept QG1 VAL 41 - HB2 MET 96 6.92 +/- 0.37 0.450% * 0.6853% (0.53 0.02 0.02) = 0.003% QD2 LEU 104 - HB2 MET 96 9.18 +/- 0.32 0.067% * 1.0431% (0.80 0.02 0.02) = 0.001% QG2 THR 46 - HB2 MET 96 10.62 +/- 0.49 0.028% * 1.2768% (0.98 0.02 0.02) = 0.000% QG2 VAL 18 - HB2 MET 96 11.04 +/- 0.58 0.022% * 1.2025% (0.92 0.02 0.02) = 0.000% QD1 ILE 19 - HB2 MET 96 12.51 +/- 0.61 0.013% * 1.2025% (0.92 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 3054 (0.08, 2.21, 36.87 ppm): 3 chemical-shift based assignments, quality = 0.848, support = 0.02, residual support = 0.02: QD2 LEU 31 - HB2 MET 96 6.49 +/- 0.70 41.244% * 36.4416% (0.92 0.02 0.02) = 45.736% kept QD1 ILE 89 - HB2 MET 96 6.59 +/- 0.53 38.384% * 27.1168% (0.69 0.02 0.02) = 31.673% kept QG2 VAL 83 - HB2 MET 96 7.36 +/- 0.59 20.372% * 36.4416% (0.92 0.02 0.02) = 22.591% kept Distance limit 3.78 A violated in 20 structures by 1.71 A, eliminated. Peak unassigned. Peak 3055 (0.10, 1.93, 36.87 ppm): 2 chemical-shift based assignments, quality = 0.683, support = 0.02, residual support = 0.02: T QD1 ILE 89 - HB3 MET 96 5.37 +/- 0.43 80.751% * 94.3530% (0.69 10.00 0.02 0.02) = 98.593% kept QG2 VAL 83 - HB3 MET 96 7.06 +/- 0.60 19.249% * 5.6470% (0.41 1.00 0.02 0.02) = 1.407% kept Distance limit 3.77 A violated in 20 structures by 1.39 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 = 45.2: HN PHE 97 - HG2 MET 96 3.80 +/- 0.29 99.605% * 99.1286% (0.92 5.60 45.19) = 99.999% kept HN LEU 115 - HB2 PRO 52 10.62 +/- 0.95 0.276% * 0.1041% (0.27 0.02 0.02) = 0.000% HN LEU 115 - HG2 MET 96 13.36 +/- 0.69 0.056% * 0.3543% (0.92 0.02 0.02) = 0.000% HN ASN 35 - HG2 MET 96 14.09 +/- 1.06 0.048% * 0.0519% (0.14 0.02 0.02) = 0.000% HN PHE 97 - HB2 PRO 52 17.54 +/- 1.35 0.012% * 0.1041% (0.27 0.02 0.02) = 0.000% HN ALA 12 - HG2 MET 96 28.77 +/- 3.29 0.001% * 0.1868% (0.49 0.02 0.02) = 0.000% HN ALA 12 - HB2 PRO 52 34.82 +/- 2.85 0.000% * 0.0549% (0.14 0.02 0.02) = 0.000% HN ASN 35 - HB2 PRO 52 29.09 +/- 1.47 0.001% * 0.0153% (0.04 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.05 A, kept. Peak 3057 (8.40, 2.47, 32.67 ppm): 3 chemical-shift based assignments, quality = 0.544, support = 6.05, residual support = 45.2: HN PHE 97 - HG3 MET 96 3.01 +/- 0.31 99.982% * 99.5689% (0.54 6.05 45.19) = 100.000% kept HN LEU 115 - HG3 MET 96 13.43 +/- 0.51 0.014% * 0.3291% (0.54 0.02 0.02) = 0.000% HN ASP- 113 - HG3 MET 96 17.12 +/- 0.45 0.003% * 0.1020% (0.17 0.02 0.02) = 0.000% Distance limit 3.85 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 = 0.409, support = 2.01, residual support = 7.15: HG13 ILE 103 - HG2 MET 96 3.75 +/- 0.42 74.914% * 48.1810% (0.25 2.40 8.65) = 78.513% kept QG2 THR 94 - HG2 MET 96 4.81 +/- 0.55 21.741% * 45.3965% (0.99 0.57 1.67) = 21.469% kept HD2 LYS+ 112 - HB2 PRO 52 10.46 +/- 1.60 0.913% * 0.4101% (0.25 0.02 0.02) = 0.008% HG3 LYS+ 111 - HB2 PRO 52 7.60 +/- 1.23 1.840% * 0.0730% (0.05 0.02 0.02) = 0.003% HB3 LYS+ 112 - HB2 PRO 52 10.00 +/- 0.98 0.267% * 0.4634% (0.29 0.02 0.02) = 0.003% QG2 THR 94 - HB2 PRO 52 10.26 +/- 1.28 0.232% * 0.4686% (0.29 0.02 0.02) = 0.002% HB3 LEU 71 - HG2 MET 96 12.53 +/- 0.69 0.062% * 1.2888% (0.80 0.02 0.02) = 0.002% HB3 LYS+ 112 - HG2 MET 96 18.52 +/- 0.60 0.005% * 1.5776% (0.98 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG2 MET 96 19.35 +/- 0.80 0.004% * 1.3961% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG2 MET 96 15.31 +/- 0.84 0.018% * 0.2483% (0.15 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 PRO 52 24.44 +/- 1.38 0.001% * 0.3786% (0.24 0.02 0.02) = 0.000% HG13 ILE 103 - HB2 PRO 52 20.67 +/- 1.47 0.003% * 0.1179% (0.07 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.05 A, kept. Peak 3059 (0.98, 2.61, 32.67 ppm): 16 chemical-shift based assignments, quality = 0.729, support = 2.36, residual support = 8.65: QD1 ILE 103 - HG2 MET 96 3.48 +/- 0.76 78.334% * 21.5798% (0.49 1.77 8.65) = 52.548% kept QG2 ILE 103 - HG2 MET 96 4.57 +/- 0.48 20.216% * 75.4787% (1.00 3.01 8.65) = 47.433% kept QD2 LEU 40 - HG2 MET 96 7.82 +/- 0.64 0.999% * 0.4748% (0.95 0.02 0.02) = 0.015% HB VAL 75 - HG2 MET 96 10.07 +/- 0.59 0.182% * 0.1884% (0.38 0.02 0.02) = 0.001% QD1 LEU 67 - HG2 MET 96 12.78 +/- 1.68 0.065% * 0.4844% (0.97 0.02 0.02) = 0.001% QD2 LEU 71 - HG2 MET 96 12.34 +/- 0.64 0.060% * 0.3044% (0.61 0.02 0.02) = 0.001% HG3 LYS+ 74 - HG2 MET 96 14.60 +/- 0.66 0.020% * 0.4975% (0.99 0.02 0.02) = 0.000% QG2 ILE 119 - HG2 MET 96 12.83 +/- 0.38 0.041% * 0.1549% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 PRO 52 14.63 +/- 1.40 0.022% * 0.1461% (0.29 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 PRO 52 17.29 +/- 1.24 0.007% * 0.1471% (0.29 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 PRO 52 14.42 +/- 0.85 0.023% * 0.0455% (0.09 0.02 0.02) = 0.000% QD1 LEU 67 - HB2 PRO 52 18.33 +/- 1.67 0.006% * 0.1423% (0.28 0.02 0.02) = 0.000% HB VAL 75 - HB2 PRO 52 15.88 +/- 1.50 0.013% * 0.0553% (0.11 0.02 0.02) = 0.000% QD2 LEU 40 - HB2 PRO 52 19.20 +/- 1.20 0.004% * 0.1395% (0.28 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 PRO 52 17.52 +/- 1.33 0.006% * 0.0718% (0.14 0.02 0.02) = 0.000% QD2 LEU 71 - HB2 PRO 52 21.10 +/- 0.95 0.002% * 0.0894% (0.18 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.05 A, kept. Peak 3060 (1.37, 2.47, 32.67 ppm): 14 chemical-shift based assignments, quality = 0.23, support = 0.404, residual support = 0.457: HG LEU 98 - HG3 MET 96 3.46 +/- 0.59 67.477% * 21.1735% (0.25 0.24 0.39) = 68.118% kept QB LEU 98 - HG3 MET 96 4.66 +/- 0.29 14.193% * 41.5798% (0.14 0.86 0.39) = 28.137% kept HG3 LYS+ 106 - HG3 MET 96 4.80 +/- 0.94 17.515% * 4.3335% (0.61 0.02 2.21) = 3.619% kept HB VAL 42 - HG3 MET 96 8.24 +/- 0.55 0.409% * 3.8950% (0.54 0.02 0.02) = 0.076% HG3 LYS+ 102 - HG3 MET 96 10.69 +/- 0.90 0.109% * 4.1914% (0.59 0.02 0.02) = 0.022% HB3 LEU 73 - HG3 MET 96 11.93 +/- 0.73 0.047% * 4.1084% (0.57 0.02 0.02) = 0.009% QB ALA 84 - HG3 MET 96 11.68 +/- 0.53 0.058% * 2.2850% (0.32 0.02 0.02) = 0.006% HB3 ASP- 44 - HG3 MET 96 10.11 +/- 0.45 0.135% * 0.8595% (0.12 0.02 0.02) = 0.006% HB3 PRO 93 - HG3 MET 96 12.73 +/- 0.33 0.034% * 2.4589% (0.34 0.02 0.02) = 0.004% HG3 LYS+ 33 - HG3 MET 96 15.59 +/- 0.60 0.010% * 3.6277% (0.51 0.02 0.02) = 0.002% HB2 LYS+ 112 - HG3 MET 96 18.56 +/- 0.53 0.004% * 4.3047% (0.60 0.02 0.02) = 0.001% HG3 LYS+ 65 - HG3 MET 96 19.72 +/- 0.80 0.002% * 3.8950% (0.54 0.02 0.02) = 0.000% QB ALA 124 - HG3 MET 96 16.61 +/- 0.82 0.006% * 1.3405% (0.19 0.02 0.02) = 0.000% QB ALA 12 - HG3 MET 96 23.39 +/- 2.43 0.001% * 1.9472% (0.27 0.02 0.02) = 0.000% Distance limit 3.74 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 = 0.187, support = 2.3, residual support = 8.09: HG13 ILE 103 - HG3 MET 96 3.10 +/- 0.49 95.647% * 30.3372% (0.15 1.00 2.40 8.65) = 91.988% kept QG2 THR 94 - HG3 MET 96 5.52 +/- 0.27 4.290% * 58.8991% (0.60 1.00 1.17 1.67) = 8.010% kept HB3 LEU 71 - HG3 MET 96 11.59 +/- 0.62 0.050% * 0.8124% (0.49 1.00 0.02 0.02) = 0.001% T HD2 LYS+ 112 - HG3 MET 96 19.34 +/- 0.62 0.002% * 8.8004% (0.53 10.00 0.02 0.02) = 0.001% HB3 LYS+ 112 - HG3 MET 96 18.58 +/- 0.54 0.003% * 0.9944% (0.59 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG3 MET 96 15.79 +/- 0.77 0.008% * 0.1565% (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 = 0.454, support = 2.5, residual support = 8.65: QG2 ILE 103 - HG3 MET 96 4.25 +/- 0.39 27.822% * 70.8892% (0.61 2.80 8.65) = 51.178% kept QD1 ILE 103 - HG3 MET 96 3.57 +/- 0.75 69.686% * 26.9832% (0.30 2.18 8.65) = 48.793% kept QD2 LEU 40 - HG3 MET 96 6.82 +/- 0.47 2.048% * 0.4800% (0.57 0.02 0.02) = 0.026% QD1 LEU 67 - HG3 MET 96 12.01 +/- 1.75 0.113% * 0.4897% (0.59 0.02 0.02) = 0.001% HB VAL 75 - HG3 MET 96 10.45 +/- 0.66 0.160% * 0.1905% (0.23 0.02 0.02) = 0.001% QD2 LEU 71 - HG3 MET 96 11.64 +/- 0.64 0.093% * 0.3078% (0.37 0.02 0.02) = 0.001% HG3 LYS+ 74 - HG3 MET 96 14.66 +/- 0.68 0.021% * 0.5030% (0.60 0.02 0.02) = 0.000% QG2 ILE 119 - HG3 MET 96 12.31 +/- 0.42 0.058% * 0.1566% (0.19 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.07 A, kept. Peak 3063 (9.70, 5.36, 56.63 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 3.46, residual support = 11.0: O HN LEU 98 - HA PHE 97 2.20 +/- 0.00 100.000% *100.0000% (0.80 3.46 10.97) = 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 = 4.72, residual support = 62.5: O HN PHE 97 - HA PHE 97 2.93 +/- 0.00 99.979% * 99.4481% (0.90 4.72 62.53) = 100.000% kept HN LEU 115 - HA PHE 97 12.45 +/- 0.42 0.017% * 0.4213% (0.90 0.02 0.02) = 0.000% HN ASP- 113 - HA PHE 97 16.35 +/- 0.24 0.003% * 0.1306% (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 = 62.5: O T QD PHE 97 - HB2 PHE 97 2.34 +/- 0.10 99.993% * 99.9164% (0.45 10.00 2.44 62.53) = 100.000% kept HZ3 TRP 87 - HB2 PHE 97 11.54 +/- 0.65 0.007% * 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 = 7.74, residual support = 61.2: HN ASP- 105 - HB2 PHE 97 2.38 +/- 0.20 99.999% * 99.8976% (0.95 7.74 61.21) = 100.000% kept HN ALA 88 - HB2 PHE 97 17.04 +/- 0.63 0.001% * 0.1024% (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 = 4.83, residual support = 62.5: O HN PHE 97 - HB2 PHE 97 2.34 +/- 0.35 99.984% * 99.4604% (0.90 4.83 62.53) = 100.000% kept HN LEU 115 - HB2 PHE 97 10.63 +/- 0.60 0.014% * 0.4119% (0.90 0.02 0.02) = 0.000% HN ASP- 113 - HB2 PHE 97 14.43 +/- 0.44 0.002% * 0.1277% (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 = 3.78, residual support = 61.2: T HB3 ASP- 105 - HB2 PHE 97 2.57 +/- 0.21 97.177% * 98.4773% (0.99 10.00 3.78 61.21) = 99.980% kept T QB LYS+ 106 - HB2 PHE 97 4.92 +/- 0.29 2.315% * 0.7956% (0.80 10.00 0.02 11.25) = 0.019% HB ILE 103 - HB2 PHE 97 7.51 +/- 0.36 0.170% * 0.0994% (1.00 1.00 0.02 1.18) = 0.000% HG12 ILE 103 - HB2 PHE 97 7.01 +/- 0.66 0.311% * 0.0197% (0.20 1.00 0.02 1.18) = 0.000% HG3 PRO 68 - HB2 PHE 97 15.09 +/- 2.70 0.005% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 123 - HB2 PHE 97 12.34 +/- 0.61 0.009% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 PHE 97 14.92 +/- 0.62 0.003% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 PHE 97 14.32 +/- 0.52 0.004% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 PHE 97 14.79 +/- 0.64 0.003% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 PHE 97 17.50 +/- 1.50 0.001% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 PHE 97 20.43 +/- 0.76 0.000% * 0.0891% (0.90 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 PHE 97 20.28 +/- 0.64 0.000% * 0.0830% (0.84 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 PHE 97 21.17 +/- 0.83 0.000% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.69 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 = 0.309, support = 4.57, residual support = 17.1: T HB2 LEU 104 - HB2 PHE 97 3.80 +/- 0.24 57.008% * 82.2685% (0.31 10.00 4.74 18.28) = 93.124% kept QG2 ILE 103 - HB2 PHE 97 4.64 +/- 0.36 19.566% * 9.6028% (0.25 1.00 2.89 1.18) = 3.731% kept QD2 LEU 40 - HB2 PHE 97 4.64 +/- 0.68 21.023% * 7.5245% (0.38 1.00 1.50 1.48) = 3.141% kept QD1 ILE 119 - HB2 PHE 97 8.37 +/- 0.94 0.694% * 0.1617% (0.61 1.00 0.02 0.02) = 0.002% QD1 LEU 67 - HB2 PHE 97 9.42 +/- 2.34 0.740% * 0.0909% (0.34 1.00 0.02 0.02) = 0.001% QG2 VAL 108 - HB2 PHE 97 7.73 +/- 0.32 0.925% * 0.0527% (0.20 1.00 0.02 0.02) = 0.001% HB VAL 75 - HB2 PHE 97 13.56 +/- 0.68 0.031% * 0.2521% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 PHE 97 15.70 +/- 0.95 0.014% * 0.0467% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.10 A, kept. Peak 3070 (1.01, 2.36, 40.60 ppm): 8 chemical-shift based assignments, quality = 0.328, support = 2.04, residual support = 8.33: T QD2 LEU 40 - HB3 PHE 97 3.56 +/- 0.45 23.204% * 74.9076% (0.36 10.00 1.17 1.48) = 57.963% kept HB2 LEU 104 - HB3 PHE 97 2.92 +/- 0.87 70.463% * 17.3716% (0.29 1.00 3.30 18.28) = 40.818% kept QG2 ILE 103 - HB3 PHE 97 5.04 +/- 0.52 5.235% * 6.9470% (0.24 1.00 1.63 1.18) = 1.213% kept QD1 ILE 119 - HB3 PHE 97 8.60 +/- 1.18 0.613% * 0.2071% (0.57 1.00 0.02 0.02) = 0.004% QD1 LEU 67 - HB3 PHE 97 8.83 +/- 2.37 0.199% * 0.1165% (0.32 1.00 0.02 0.02) = 0.001% QG2 VAL 108 - HB3 PHE 97 8.83 +/- 0.63 0.272% * 0.0676% (0.19 1.00 0.02 0.02) = 0.001% HB VAL 75 - HB3 PHE 97 14.08 +/- 0.98 0.011% * 0.3230% (0.89 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB3 PHE 97 16.10 +/- 1.04 0.004% * 0.0598% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.04 A, kept. Peak 3071 (7.13, 2.36, 40.60 ppm): 3 chemical-shift based assignments, quality = 0.873, support = 2.74, residual support = 62.5: O T QD PHE 97 - HB3 PHE 97 2.54 +/- 0.12 99.990% * 99.8821% (0.87 10.00 2.74 62.53) = 100.000% kept HZ3 TRP 87 - HB3 PHE 97 12.01 +/- 0.68 0.010% * 0.0939% (0.82 1.00 0.02 0.02) = 0.000% HE3 TRP 49 - HB3 PHE 97 23.85 +/- 1.29 0.000% * 0.0241% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.36 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 = 5.53, residual support = 61.2: HN ASP- 105 - HB3 PHE 97 2.57 +/- 0.48 99.997% * 99.0859% (0.46 5.53 61.21) = 100.000% kept HN ALA 88 - HB3 PHE 97 17.91 +/- 0.56 0.001% * 0.6380% (0.82 0.02 0.02) = 0.000% HN PHE 55 - HB3 PHE 97 19.09 +/- 0.60 0.001% * 0.2761% (0.36 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 = 5.18, residual support = 62.5: O HN PHE 97 - HB3 PHE 97 3.26 +/- 0.41 99.932% * 99.4967% (0.85 5.18 62.53) = 100.000% kept HN LEU 115 - HB3 PHE 97 11.57 +/- 0.59 0.058% * 0.3842% (0.85 0.02 0.02) = 0.000% HN ASP- 113 - HB3 PHE 97 15.36 +/- 0.54 0.010% * 0.1191% (0.26 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.02 A, kept. Peak 3074 (1.87, 2.36, 40.60 ppm): 13 chemical-shift based assignments, quality = 0.723, support = 2.29, residual support = 61.2: HB3 ASP- 105 - HB3 PHE 97 3.00 +/- 0.35 97.391% * 89.2594% (0.72 1.00 2.29 61.21) = 99.971% kept QB LYS+ 106 - HB3 PHE 97 6.00 +/- 0.72 2.141% * 1.0010% (0.93 1.00 0.02 11.25) = 0.025% HB ILE 103 - HB3 PHE 97 7.68 +/- 0.44 0.375% * 0.7015% (0.65 1.00 0.02 1.18) = 0.003% HG3 PRO 68 - HB3 PHE 97 14.18 +/- 2.73 0.037% * 0.6606% (0.61 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB3 PHE 97 14.25 +/- 0.66 0.013% * 0.8859% (0.82 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB3 PHE 97 13.60 +/- 0.53 0.015% * 0.7416% (0.69 1.00 0.02 0.02) = 0.000% T HB3 PRO 58 - HB3 PHE 97 16.82 +/- 0.71 0.004% * 2.2736% (0.21 10.00 0.02 0.02) = 0.000% HB ILE 56 - HB3 PHE 97 15.23 +/- 0.62 0.008% * 0.8859% (0.82 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB3 PHE 97 14.70 +/- 0.50 0.009% * 0.5373% (0.50 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB3 PHE 97 16.69 +/- 0.78 0.004% * 0.3833% (0.36 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB3 PHE 97 20.93 +/- 0.54 0.001% * 0.9856% (0.91 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB3 PHE 97 21.50 +/- 0.68 0.001% * 0.9427% (0.87 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB3 PHE 97 21.98 +/- 0.97 0.001% * 0.7416% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 3075 (1.80, 5.51, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.364, support = 2.78, residual support = 22.8: HG12 ILE 103 - HA LEU 98 4.13 +/- 0.43 49.704% * 46.1750% (0.25 3.69 23.55) = 64.201% kept HB VAL 41 - HA LEU 98 4.86 +/- 1.09 30.682% * 28.2652% (0.38 1.50 30.92) = 24.260% kept QB LYS+ 102 - HA LEU 98 4.91 +/- 0.37 19.131% * 21.5374% (0.98 0.44 1.32) = 11.526% kept HB2 LEU 71 - HA LEU 98 9.23 +/- 0.60 0.436% * 1.0019% (1.00 0.02 0.02) = 0.012% QB LYS+ 66 - HA LEU 98 14.31 +/- 0.42 0.029% * 0.5685% (0.57 0.02 0.02) = 0.000% QB LYS+ 65 - HA LEU 98 17.29 +/- 0.26 0.009% * 1.0042% (1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LEU 98 18.65 +/- 0.29 0.006% * 0.8387% (0.84 0.02 0.02) = 0.000% HB3 GLN 17 - HA LEU 98 20.64 +/- 0.83 0.003% * 0.6090% (0.61 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.02 A, kept. Peak 3076 (4.29, 5.51, 53.84 ppm): 12 chemical-shift based assignments, quality = 0.726, support = 2.94, residual support = 23.6: HA ILE 103 - HA LEU 98 2.21 +/- 0.16 98.891% * 94.0679% (0.73 2.94 23.55) = 99.997% kept HA LEU 104 - HA LEU 98 4.79 +/- 0.20 1.090% * 0.2453% (0.28 0.02 7.77) = 0.003% HA ASP- 44 - HA LEU 98 11.65 +/- 0.29 0.005% * 0.7913% (0.90 0.02 0.02) = 0.000% HA THR 39 - HA LEU 98 10.04 +/- 0.33 0.012% * 0.2453% (0.28 0.02 0.02) = 0.000% HA ASP- 86 - HA LEU 98 16.81 +/- 0.47 0.001% * 0.6407% (0.73 0.02 0.02) = 0.000% HA SER 85 - HA LEU 98 19.50 +/- 0.42 0.000% * 0.7370% (0.84 0.02 0.02) = 0.000% HB THR 77 - HA LEU 98 19.96 +/- 0.50 0.000% * 0.7370% (0.84 0.02 0.02) = 0.000% HA GLU- 14 - HA LEU 98 22.97 +/- 1.65 0.000% * 0.5708% (0.65 0.02 0.02) = 0.000% HA ALA 12 - HA LEU 98 26.87 +/- 2.38 0.000% * 0.6743% (0.76 0.02 0.02) = 0.000% HA MET 11 - HA LEU 98 28.87 +/- 3.18 0.000% * 0.8145% (0.92 0.02 0.02) = 0.000% HA GLU- 79 - HA LEU 98 23.57 +/- 0.63 0.000% * 0.3010% (0.34 0.02 0.02) = 0.000% HA1 GLY 51 - HA LEU 98 26.31 +/- 0.45 0.000% * 0.1746% (0.20 0.02 0.02) = 0.000% Distance limit 3.17 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 = 3.56, residual support = 5.86: HN ASP- 105 - HA LEU 98 4.14 +/- 0.12 99.979% * 99.7775% (0.95 3.56 5.86) = 100.000% kept HN ALA 88 - HA LEU 98 17.04 +/- 0.42 0.021% * 0.2225% (0.38 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 1 structures by 0.33 A, kept. Peak 3078 (8.34, 5.51, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 3.91, residual support = 15.4: O HN LYS+ 99 - HA LEU 98 2.33 +/- 0.05 99.530% * 98.9685% (0.80 3.91 15.41) = 99.998% kept HE1 HIS 122 - HA LEU 98 7.14 +/- 2.61 0.461% * 0.4586% (0.73 0.02 0.02) = 0.002% HN ASN 35 - HA LEU 98 11.11 +/- 0.61 0.009% * 0.2154% (0.34 0.02 0.02) = 0.000% HN GLU- 14 - HA LEU 98 23.10 +/- 1.98 0.000% * 0.3575% (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 = 3.52, residual support = 7.77: HN LEU 104 - HA LEU 98 2.21 +/- 0.23 99.996% * 99.6284% (0.92 3.52 7.77) = 100.000% kept HN PHE 72 - HA LEU 98 12.27 +/- 0.40 0.004% * 0.3716% (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 = 5.17, residual support = 80.2: O HN LEU 98 - HA LEU 98 2.93 +/- 0.00 100.000% *100.0000% (0.98 5.17 80.18) = 100.000% kept Distance limit 3.48 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 = 0.429, support = 3.64, residual support = 30.5: T HB VAL 41 - QB LEU 98 2.45 +/- 1.17 79.061% * 80.8813% (0.42 10.00 3.67 30.92) = 94.944% kept HG12 ILE 103 - QB LEU 98 3.19 +/- 0.54 20.169% * 16.8796% (0.56 1.00 3.14 23.55) = 5.055% kept HB ILE 103 - QB LEU 98 4.84 +/- 0.32 0.672% * 0.1141% (0.60 1.00 0.02 23.55) = 0.001% T QB LYS+ 106 - QB LEU 98 7.21 +/- 0.45 0.057% * 0.5129% (0.27 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - QB LEU 98 9.87 +/- 0.49 0.007% * 0.8088% (0.42 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QB LEU 98 7.81 +/- 0.17 0.030% * 0.1008% (0.53 1.00 0.02 5.86) = 0.000% HG3 PRO 68 - QB LEU 98 14.99 +/- 1.78 0.001% * 0.1207% (0.63 1.00 0.02 0.02) = 0.000% HG LEU 123 - QB LEU 98 15.59 +/- 0.78 0.000% * 0.1490% (0.78 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QB LEU 98 13.58 +/- 0.43 0.001% * 0.0513% (0.27 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QB LEU 98 19.94 +/- 1.15 0.000% * 0.1490% (0.78 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QB LEU 98 17.21 +/- 0.49 0.000% * 0.0567% (0.30 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QB LEU 98 19.18 +/- 0.69 0.000% * 0.0683% (0.36 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QB LEU 98 22.73 +/- 0.74 0.000% * 0.1075% (0.56 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 = 3.55, residual support = 15.4: HN LYS+ 99 - QB LEU 98 2.84 +/- 0.13 99.310% * 97.1342% (0.27 3.55 15.41) = 99.995% kept HN ASN 35 - QB LEU 98 8.09 +/- 0.56 0.210% * 1.4829% (0.72 0.02 0.02) = 0.003% HE1 HIS 122 - QB LEU 98 7.93 +/- 2.03 0.479% * 0.4427% (0.22 0.02 0.02) = 0.002% HN GLU- 14 - QB LEU 98 19.68 +/- 1.88 0.001% * 0.2739% (0.13 0.02 0.02) = 0.000% HN ALA 12 - QB LEU 98 23.47 +/- 2.79 0.000% * 0.6663% (0.33 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 3083 (9.02, 1.41, 47.50 ppm): 1 chemical-shift based assignment, quality = 0.85, support = 2.93, residual support = 30.9: HN VAL 41 - QB LEU 98 3.40 +/- 0.46 100.000% *100.0000% (0.85 2.93 30.92) = 100.000% kept Distance limit 3.86 A violated in 0 structures by 0.03 A, kept. Peak 3084 (9.69, 1.41, 47.50 ppm): 1 chemical-shift based assignment, quality = 0.85, support = 5.02, residual support = 80.2: O HN LEU 98 - QB LEU 98 2.98 +/- 0.13 100.000% *100.0000% (0.85 5.02 80.18) = 100.000% kept Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 3085 (5.52, 1.35, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 4.04, residual support = 80.2: O HA LEU 98 - HG LEU 98 3.38 +/- 0.30 100.000% *100.0000% (0.69 4.04 80.18) = 100.000% kept Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 3086 (9.69, 1.35, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.99, residual support = 80.2: HN LEU 98 - HG LEU 98 2.46 +/- 0.45 100.000% *100.0000% (0.98 3.99 80.18) = 100.000% kept Distance limit 3.62 A violated in 0 structures by 0.01 A, kept. Peak 3087 (4.31, 0.71, 25.69 ppm): 9 chemical-shift based assignments, quality = 0.249, support = 4.02, residual support = 23.5: T HA ILE 103 - QD1 LEU 98 2.35 +/- 0.44 99.325% * 95.3462% (0.25 10.00 4.02 23.55) = 99.985% kept T HA LEU 104 - QD1 LEU 98 5.86 +/- 0.41 0.490% * 2.9222% (0.76 10.00 0.02 7.77) = 0.015% HA ASP- 44 - QD1 LEU 98 7.75 +/- 0.44 0.160% * 0.1572% (0.41 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QD1 LEU 98 11.27 +/- 0.51 0.014% * 0.3815% (1.00 1.00 0.02 0.02) = 0.000% HA SER 85 - QD1 LEU 98 13.37 +/- 0.41 0.005% * 0.1304% (0.34 1.00 0.02 0.02) = 0.000% HB THR 77 - QD1 LEU 98 13.90 +/- 0.49 0.005% * 0.1304% (0.34 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 98 19.15 +/- 1.40 0.001% * 0.3815% (1.00 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 98 22.52 +/- 1.86 0.000% * 0.3790% (0.99 1.00 0.02 0.02) = 0.000% HA MET 11 - QD1 LEU 98 24.20 +/- 2.73 0.000% * 0.1714% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.02 A, kept. Peak 3088 (7.20, 0.71, 25.69 ppm): 4 chemical-shift based assignments, quality = 0.798, support = 0.0199, residual support = 0.0199: HD1 TRP 27 - QD1 LEU 98 9.41 +/- 0.65 42.810% * 33.8723% (0.84 0.02 0.02) = 46.081% kept QD PHE 59 - QD1 LEU 98 9.48 +/- 0.47 40.757% * 33.8723% (0.84 0.02 0.02) = 43.871% kept HE21 GLN 30 - QD1 LEU 98 11.29 +/- 1.00 15.301% * 19.7390% (0.49 0.02 0.02) = 9.598% kept HH2 TRP 49 - QD1 LEU 98 17.58 +/- 1.35 1.131% * 12.5164% (0.31 0.02 0.02) = 0.450% Distance limit 3.45 A violated in 20 structures by 4.67 A, eliminated. Peak unassigned. Peak 3089 (0.61, 1.77, 37.34 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 3.33, residual support = 19.1: T QD1 LEU 104 - HB2 LYS+ 99 2.08 +/- 0.28 99.986% * 98.4796% (0.69 10.00 3.33 19.14) = 100.000% kept T QD1 LEU 63 - HB2 LYS+ 99 10.45 +/- 0.74 0.008% * 0.2212% (0.15 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HB2 LYS+ 99 11.70 +/- 0.61 0.004% * 0.2212% (0.15 10.00 0.02 0.02) = 0.000% T QG2 ILE 89 - HB2 LYS+ 99 16.97 +/- 0.43 0.000% * 0.8117% (0.57 10.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LYS+ 99 15.81 +/- 0.61 0.001% * 0.1430% (1.00 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 LYS+ 99 14.32 +/- 0.68 0.001% * 0.0589% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LYS+ 99 17.58 +/- 0.70 0.000% * 0.0643% (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 3090 (0.98, 1.77, 37.34 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 2.57, residual support = 15.0: T QD2 LEU 40 - HB2 LYS+ 99 2.73 +/- 0.66 99.032% * 99.5023% (0.95 10.00 2.57 14.97) = 99.999% kept QG2 ILE 103 - HB2 LYS+ 99 7.13 +/- 0.23 0.590% * 0.1050% (1.00 1.00 0.02 0.02) = 0.001% QD1 ILE 103 - HB2 LYS+ 99 8.42 +/- 0.60 0.228% * 0.0512% (0.49 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HB2 LYS+ 99 10.20 +/- 2.18 0.085% * 0.1015% (0.97 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB2 LYS+ 99 10.60 +/- 0.77 0.043% * 0.0638% (0.61 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 LYS+ 99 12.01 +/- 0.90 0.020% * 0.0325% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 LYS+ 99 20.38 +/- 1.42 0.001% * 0.1043% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB2 LYS+ 99 17.99 +/- 0.93 0.002% * 0.0395% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 3091 (8.35, 1.77, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.309, support = 4.73, residual support = 176.2: O HN LYS+ 99 - HB2 LYS+ 99 2.94 +/- 0.20 92.319% * 97.8381% (0.31 4.73 176.30) = 99.971% kept HE1 HIS 122 - HB2 LYS+ 99 7.00 +/- 2.71 7.639% * 0.3340% (0.25 0.02 0.02) = 0.028% HN ASN 35 - HB2 LYS+ 99 11.14 +/- 0.67 0.042% * 1.1187% (0.84 0.02 0.02) = 0.001% HN ALA 12 - HB2 LYS+ 99 26.92 +/- 3.19 0.000% * 0.5027% (0.38 0.02 0.02) = 0.000% HN GLU- 14 - HB2 LYS+ 99 22.76 +/- 2.22 0.001% * 0.2066% (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 = 5.1, residual support = 176.3: O HN LYS+ 99 - HA LYS+ 99 2.93 +/- 0.00 98.791% * 99.2063% (0.80 5.10 176.30) = 99.996% kept HE1 HIS 122 - HA LYS+ 99 7.59 +/- 2.13 1.028% * 0.3529% (0.73 0.02 0.02) = 0.004% HN ASN 35 - HA LYS+ 99 8.58 +/- 0.63 0.181% * 0.1658% (0.34 0.02 0.02) = 0.000% HN GLU- 14 - HA LYS+ 99 20.65 +/- 2.20 0.001% * 0.2751% (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 = 6.82, residual support = 38.9: O HN GLU- 100 - HA LYS+ 99 2.18 +/- 0.00 100.000% *100.0000% (0.84 6.82 38.86) = 100.000% kept Distance limit 2.86 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 = 0.855, support = 5.27, residual support = 183.1: O QE LYS+ 99 - HG2 LYS+ 99 2.68 +/- 0.50 48.885% * 81.2263% (0.99 5.43 176.30) = 81.387% kept O QE LYS+ 38 - HG2 LYS+ 38 2.65 +/- 0.32 50.906% * 17.8374% (0.26 4.58 213.06) = 18.612% kept QE LYS+ 102 - HG2 LYS+ 99 8.56 +/- 1.29 0.083% * 0.2308% (0.76 0.02 1.41) = 0.000% QE LYS+ 38 - HG2 LYS+ 99 8.55 +/- 0.52 0.052% * 0.2857% (0.95 0.02 0.02) = 0.000% QE LYS+ 99 - HG2 LYS+ 38 8.83 +/- 0.68 0.042% * 0.0816% (0.27 0.02 0.02) = 0.000% HB2 PHE 97 - HG2 LYS+ 99 9.66 +/- 0.73 0.021% * 0.1030% (0.34 0.02 0.02) = 0.000% QE LYS+ 102 - HG2 LYS+ 38 12.02 +/- 1.60 0.011% * 0.0629% (0.21 0.02 0.02) = 0.000% HB3 TRP 27 - HG2 LYS+ 99 18.36 +/- 0.72 0.000% * 0.1133% (0.38 0.02 0.02) = 0.000% HB2 PHE 97 - HG2 LYS+ 38 16.45 +/- 0.67 0.001% * 0.0281% (0.09 0.02 0.02) = 0.000% HB3 TRP 27 - HG2 LYS+ 38 18.43 +/- 0.52 0.000% * 0.0309% (0.10 0.02 0.02) = 0.000% Distance limit 3.36 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 = 7.04, residual support = 176.3: O T HA LYS+ 99 - HG2 LYS+ 99 2.73 +/- 0.41 78.748% * 98.9579% (0.84 10.00 7.04 176.30) = 99.986% kept HA LEU 40 - HG2 LYS+ 99 3.86 +/- 0.69 10.852% * 0.0671% (0.57 1.00 0.02 14.97) = 0.009% HA ASN 35 - HG2 LYS+ 38 4.10 +/- 0.38 9.956% * 0.0305% (0.26 1.00 0.02 0.02) = 0.004% T HA LYS+ 99 - HG2 LYS+ 38 8.56 +/- 0.30 0.117% * 0.2697% (0.23 10.00 0.02 0.02) = 0.000% HA ASN 35 - HG2 LYS+ 99 8.12 +/- 0.73 0.193% * 0.1121% (0.95 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG2 LYS+ 38 8.49 +/- 0.16 0.117% * 0.0183% (0.15 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG2 LYS+ 99 12.74 +/- 1.10 0.010% * 0.1182% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG2 LYS+ 99 17.84 +/- 1.84 0.001% * 0.0445% (0.38 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG2 LYS+ 99 22.21 +/- 1.06 0.000% * 0.1143% (0.97 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG2 LYS+ 38 18.98 +/- 1.14 0.001% * 0.0322% (0.27 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG2 LYS+ 38 17.26 +/- 1.95 0.002% * 0.0121% (0.10 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG2 LYS+ 99 21.76 +/- 0.70 0.000% * 0.0487% (0.41 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG2 LYS+ 99 22.63 +/- 0.65 0.000% * 0.0577% (0.49 1.00 0.02 0.02) = 0.000% HA SER 13 - HG2 LYS+ 99 22.85 +/- 2.64 0.000% * 0.0445% (0.38 1.00 0.02 0.02) = 0.000% HA SER 13 - HG2 LYS+ 38 20.61 +/- 3.24 0.001% * 0.0121% (0.10 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG2 LYS+ 38 27.78 +/- 0.77 0.000% * 0.0312% (0.26 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG2 LYS+ 38 26.46 +/- 0.47 0.000% * 0.0133% (0.11 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG2 LYS+ 38 29.97 +/- 0.59 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 = 0.736, support = 0.0199, residual support = 0.51: HA LEU 40 - HA GLU- 100 5.28 +/- 0.58 38.328% * 5.0872% (0.80 1.00 0.02 0.02) = 86.639% kept HA SER 37 - HA LYS+ 38 5.09 +/- 0.04 44.163% * 0.2934% (0.05 1.00 0.02 8.54) = 5.757% kept HA SER 37 - HA GLU- 100 8.47 +/- 0.92 2.321% * 4.8552% (0.76 1.00 0.02 0.02) = 5.007% kept HA LEU 40 - HA LYS+ 38 6.14 +/- 0.07 14.112% * 0.3074% (0.05 1.00 0.02 0.02) = 1.928% kept HA VAL 42 - HA GLU- 100 10.54 +/- 0.38 0.559% * 1.4144% (0.22 1.00 0.02 0.02) = 0.351% T HA PRO 58 - HA GLU- 100 23.75 +/- 0.57 0.004% * 58.6465% (0.92 10.00 0.02 0.02) = 0.109% HA GLU- 15 - HA GLU- 100 17.69 +/- 1.96 0.032% * 6.0098% (0.95 1.00 0.02 0.02) = 0.086% HA GLN 17 - HA GLU- 100 19.52 +/- 1.23 0.014% * 4.8552% (0.76 1.00 0.02 0.02) = 0.031% HA SER 13 - HA GLU- 100 22.14 +/- 2.91 0.009% * 6.0098% (0.95 1.00 0.02 0.02) = 0.025% HA LEU 123 - HA GLU- 100 16.81 +/- 1.10 0.035% * 1.2573% (0.20 1.00 0.02 0.02) = 0.020% HA GLU- 15 - HA LYS+ 38 15.93 +/- 1.95 0.073% * 0.3631% (0.06 1.00 0.02 0.02) = 0.012% HA THR 46 - HA GLU- 100 23.54 +/- 0.39 0.004% * 5.3066% (0.84 1.00 0.02 0.02) = 0.011% HA VAL 42 - HA LYS+ 38 12.01 +/- 0.15 0.255% * 0.0855% (0.01 1.00 0.02 0.02) = 0.010% T HA PRO 58 - HA LYS+ 38 24.20 +/- 0.47 0.004% * 3.5438% (0.06 10.00 0.02 0.02) = 0.006% HA SER 13 - HA LYS+ 38 19.87 +/- 3.02 0.022% * 0.3631% (0.06 1.00 0.02 0.02) = 0.004% HA GLN 17 - HA LYS+ 38 18.56 +/- 1.16 0.021% * 0.2934% (0.05 1.00 0.02 0.02) = 0.003% HA ILE 56 - HA GLU- 100 24.16 +/- 0.78 0.004% * 0.8598% (0.14 1.00 0.02 0.02) = 0.001% HA LEU 123 - HA LYS+ 38 17.10 +/- 1.12 0.033% * 0.0760% (0.01 1.00 0.02 0.02) = 0.001% HA THR 46 - HA LYS+ 38 24.95 +/- 0.19 0.003% * 0.3207% (0.05 1.00 0.02 0.02) = 0.000% HA ILE 56 - HA LYS+ 38 25.40 +/- 0.75 0.003% * 0.0520% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 19 structures by 0.92 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 3.03 +/- 0.28 98.210% * 99.9687% (1.00 3.86 14.94) = 99.999% kept HN GLY 101 - HA LYS+ 38 6.36 +/- 0.69 1.790% * 0.0313% (0.06 0.02 0.02) = 0.001% Distance limit 3.19 A violated in 0 structures by 0.01 A, kept. Peak 3099 (10.12, 3.81, 57.72 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 6.39, residual support = 75.3: O HN GLU- 100 - HA GLU- 100 2.21 +/- 0.08 98.387% * 99.9811% (0.84 6.39 75.27) = 100.000% kept HN GLU- 100 - HA LYS+ 38 4.44 +/- 0.29 1.613% * 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 = 0.762, support = 0.0199, residual support = 0.0199: T HA LYS+ 33 - HB2 GLU- 100 12.31 +/- 0.65 13.225% * 28.3278% (1.00 10.00 0.02 0.02) = 50.579% kept T HA GLN 32 - HB2 GLU- 100 11.27 +/- 0.89 23.760% * 8.7627% (0.31 10.00 0.02 0.02) = 28.110% kept HA VAL 70 - HB2 GLU- 100 11.01 +/- 0.58 26.981% * 2.3714% (0.84 1.00 0.02 0.02) = 8.639% kept T HA GLU- 29 - HB2 GLU- 100 16.57 +/- 0.75 2.240% * 27.8286% (0.98 10.00 0.02 0.02) = 8.414% kept HB2 SER 37 - HB2 GLU- 100 10.66 +/- 0.64 31.792% * 0.5618% (0.20 1.00 0.02 0.02) = 2.412% kept T HA GLN 116 - HB2 GLU- 100 22.08 +/- 0.83 0.419% * 23.7140% (0.84 10.00 0.02 0.02) = 1.341% kept HA VAL 18 - HB2 GLU- 100 19.12 +/- 0.75 0.994% * 2.7399% (0.97 1.00 0.02 0.02) = 0.368% HB2 SER 82 - HB2 GLU- 100 23.90 +/- 1.26 0.269% * 2.6208% (0.92 1.00 0.02 0.02) = 0.095% HA ALA 88 - HB2 GLU- 100 24.81 +/- 0.65 0.211% * 0.9684% (0.34 1.00 0.02 0.02) = 0.028% HA SER 48 - HB2 GLU- 100 31.41 +/- 0.57 0.049% * 1.6074% (0.57 1.00 0.02 0.02) = 0.011% HD2 PRO 52 - HB2 GLU- 100 30.55 +/- 0.94 0.060% * 0.4972% (0.18 1.00 0.02 0.02) = 0.004% Distance limit 3.29 A violated in 20 structures by 5.51 A, eliminated. Peak unassigned. Peak 3103 (1.31, 2.23, 38.95 ppm): 7 chemical-shift based assignments, quality = 0.446, support = 5.26, residual support = 38.7: HG2 LYS+ 99 - HG2 GLU- 100 4.16 +/- 0.83 49.431% * 97.5015% (0.45 5.29 38.86) = 99.514% kept HG2 LYS+ 38 - HG2 GLU- 100 4.28 +/- 1.08 50.527% * 0.4655% (0.57 0.02 0.02) = 0.486% HB2 LEU 31 - HG2 GLU- 100 12.42 +/- 0.67 0.037% * 0.1440% (0.18 0.02 0.02) = 0.000% QG2 THR 77 - HG2 GLU- 100 21.01 +/- 0.50 0.002% * 0.8059% (0.98 0.02 0.02) = 0.000% QB ALA 88 - HG2 GLU- 100 21.78 +/- 0.60 0.001% * 0.7374% (0.90 0.02 0.02) = 0.000% QG2 THR 23 - HG2 GLU- 100 21.31 +/- 0.66 0.001% * 0.1627% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG2 GLU- 100 26.81 +/- 1.07 0.000% * 0.1830% (0.22 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 11 structures by 0.92 A, eliminated. Peak unassigned. Peak 3104 (1.31, 2.12, 38.95 ppm): 7 chemical-shift based assignments, quality = 0.451, support = 3.94, residual support = 38.1: HG2 LYS+ 99 - HG3 GLU- 100 3.17 +/- 1.05 83.592% * 88.0186% (0.45 4.02 38.86) = 97.917% kept HG2 LYS+ 38 - HG3 GLU- 100 5.53 +/- 1.34 16.364% * 9.5664% (0.57 0.35 0.02) = 2.083% kept HB2 LEU 31 - HG3 GLU- 100 12.19 +/- 1.01 0.040% * 0.1710% (0.18 0.02 0.02) = 0.000% QG2 THR 77 - HG3 GLU- 100 20.20 +/- 0.49 0.001% * 0.9573% (0.98 0.02 0.02) = 0.000% QB ALA 88 - HG3 GLU- 100 20.98 +/- 0.59 0.001% * 0.8759% (0.90 0.02 0.02) = 0.000% QG2 THR 23 - HG3 GLU- 100 21.02 +/- 1.07 0.001% * 0.1933% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG3 GLU- 100 25.48 +/- 1.11 0.000% * 0.2174% (0.22 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.06 A, kept. Peak 3105 (3.81, 2.12, 38.95 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 4.46, residual support = 75.3: O HA GLU- 100 - HG3 GLU- 100 2.82 +/- 0.47 80.014% * 98.8293% (1.00 4.46 75.27) = 99.978% kept HA LYS+ 38 - HG3 GLU- 100 3.96 +/- 1.30 19.985% * 0.0878% (0.20 0.02 0.02) = 0.022% HA VAL 83 - HG3 GLU- 100 20.82 +/- 0.78 0.001% * 0.4439% (1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG3 GLU- 100 25.70 +/- 0.51 0.000% * 0.4400% (0.99 0.02 0.02) = 0.000% HB2 CYS 53 - HG3 GLU- 100 27.64 +/- 0.77 0.000% * 0.1990% (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 = 4.31, residual support = 75.3: HN GLU- 100 - HG3 GLU- 100 2.73 +/- 0.46 100.000% *100.0000% (0.97 4.31 75.27) = 100.000% kept Distance limit 3.92 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 = 6.41, residual support = 75.3: HN GLU- 100 - HG2 GLU- 100 3.56 +/- 0.61 100.000% *100.0000% (0.84 6.41 75.27) = 100.000% kept Distance limit 4.02 A violated in 0 structures by 0.04 A, kept. Peak 3108 (7.76, 1.81, 34.65 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 4.66, residual support = 159.5: O HN LYS+ 102 - QB LYS+ 102 2.51 +/- 0.13 99.214% * 98.4495% (1.00 4.66 159.55) = 99.999% kept HN LYS+ 102 - HB VAL 41 6.41 +/- 1.38 0.576% * 0.1897% (0.45 0.02 0.02) = 0.001% HN THR 39 - HB VAL 41 8.12 +/- 0.62 0.114% * 0.1153% (0.27 0.02 0.02) = 0.000% HN GLU- 36 - HB VAL 41 9.47 +/- 1.07 0.061% * 0.1835% (0.43 0.02 0.02) = 0.000% HN THR 39 - QB LYS+ 102 10.81 +/- 1.35 0.019% * 0.2567% (0.61 0.02 0.02) = 0.000% HN GLU- 36 - QB LYS+ 102 12.54 +/- 1.25 0.007% * 0.4084% (0.97 0.02 0.02) = 0.000% HD1 TRP 87 - HB VAL 41 12.90 +/- 0.58 0.006% * 0.1230% (0.29 0.02 0.02) = 0.000% HD1 TRP 87 - QB LYS+ 102 15.68 +/- 0.64 0.002% * 0.2738% (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 = 5.47, residual support = 22.5: HN ILE 103 - QB LYS+ 102 3.20 +/- 0.41 99.353% * 98.9495% (1.00 5.47 22.45) = 99.999% kept HN ILE 103 - HB VAL 41 8.02 +/- 1.07 0.627% * 0.1625% (0.45 0.02 0.02) = 0.001% HN GLY 109 - QB LYS+ 102 17.99 +/- 0.58 0.004% * 0.1902% (0.53 0.02 0.02) = 0.000% HN GLN 90 - QB LYS+ 102 20.44 +/- 0.76 0.002% * 0.3420% (0.95 0.02 0.02) = 0.000% HN GLN 90 - HB VAL 41 18.47 +/- 0.99 0.003% * 0.1537% (0.43 0.02 0.02) = 0.000% HN GLY 109 - HB VAL 41 17.14 +/- 0.73 0.006% * 0.0855% (0.24 0.02 0.02) = 0.000% HN SER 82 - HB VAL 41 18.12 +/- 0.72 0.004% * 0.0362% (0.10 0.02 0.02) = 0.000% HN SER 82 - QB LYS+ 102 21.56 +/- 0.79 0.001% * 0.0805% (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 = 159.5: HN LYS+ 102 - HG2 LYS+ 102 3.55 +/- 0.38 98.678% * 99.2094% (0.73 4.41 159.55) = 99.997% kept HN ASP- 105 - HG2 LYS+ 102 9.24 +/- 1.36 1.194% * 0.2328% (0.38 0.02 0.02) = 0.003% HN GLU- 36 - HG2 LYS+ 102 13.69 +/- 1.71 0.039% * 0.3264% (0.53 0.02 0.02) = 0.000% HN THR 39 - HG2 LYS+ 102 12.18 +/- 1.55 0.082% * 0.1086% (0.18 0.02 0.02) = 0.000% HD1 TRP 87 - HG2 LYS+ 102 18.16 +/- 0.87 0.007% * 0.1228% (0.20 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.06 A, kept. Peak 3111 (3.95, 4.28, 62.30 ppm): 20 chemical-shift based assignments, quality = 0.566, support = 0.0196, residual support = 0.0196: T QB SER 117 - HA ILE 103 13.53 +/- 0.46 13.548% * 7.5887% (0.34 10.00 0.02 0.02) = 36.296% kept T QB SER 85 - HA ILE 103 17.53 +/- 0.59 2.907% * 19.9520% (0.90 10.00 0.02 0.02) = 20.475% kept HA LYS+ 121 - HA ILE 103 12.77 +/- 0.44 19.366% * 1.5282% (0.69 1.00 0.02 0.02) = 10.448% kept HB THR 94 - HA ILE 103 13.02 +/- 0.20 16.923% * 1.7002% (0.76 1.00 0.02 0.02) = 10.158% kept HA ALA 120 - HA ILE 103 15.73 +/- 0.37 5.498% * 2.2050% (0.99 1.00 0.02 0.02) = 4.280% kept HA2 GLY 16 - HA THR 39 13.93 +/- 2.11 16.260% * 0.6592% (0.30 1.00 0.02 0.02) = 3.784% kept T QB SER 48 - HA ILE 103 23.43 +/- 0.41 0.499% * 19.2979% (0.87 10.00 0.02 0.02) = 3.403% kept T QB SER 117 - HA THR 39 18.73 +/- 0.44 1.923% * 2.5072% (0.11 10.00 0.02 0.02) = 1.702% kept HA LYS+ 65 - HA THR 39 15.17 +/- 0.97 7.099% * 0.6139% (0.28 1.00 0.02 0.02) = 1.539% kept HA ALA 120 - HA THR 39 16.19 +/- 0.75 4.787% * 0.7285% (0.33 1.00 0.02 0.02) = 1.231% kept T HA2 GLY 51 - HA ILE 103 26.26 +/- 0.47 0.252% * 13.4936% (0.61 10.00 0.02 0.02) = 1.202% kept HA LYS+ 121 - HA THR 39 15.41 +/- 0.81 6.612% * 0.5049% (0.23 1.00 0.02 0.02) = 1.179% kept T HD2 PRO 52 - HA ILE 103 22.96 +/- 0.81 0.572% * 5.5474% (0.25 10.00 0.02 0.02) = 1.120% kept T QB SER 85 - HA THR 39 23.92 +/- 0.38 0.441% * 6.5917% (0.30 10.00 0.02 0.02) = 1.025% kept HA LYS+ 65 - HA ILE 103 20.54 +/- 0.57 1.103% * 1.8582% (0.84 1.00 0.02 0.02) = 0.724% HA2 GLY 16 - HA ILE 103 22.08 +/- 1.40 0.722% * 1.9952% (0.90 1.00 0.02 0.02) = 0.508% T QB SER 48 - HA THR 39 27.00 +/- 0.50 0.212% * 6.3756% (0.29 10.00 0.02 0.02) = 0.478% HB THR 94 - HA THR 39 20.75 +/- 0.29 1.032% * 0.5617% (0.25 1.00 0.02 0.02) = 0.205% T HA2 GLY 51 - HA THR 39 30.97 +/- 0.63 0.093% * 4.4580% (0.20 10.00 0.02 0.02) = 0.147% T HD2 PRO 52 - HA THR 39 28.67 +/- 0.92 0.150% * 1.8327% (0.08 10.00 0.02 0.02) = 0.097% Distance limit 3.04 A violated in 20 structures by 6.66 A, eliminated. Peak unassigned. Peak 3113 (9.38, 4.28, 62.30 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 6.86, residual support = 37.6: O HN LEU 104 - HA ILE 103 2.19 +/- 0.02 99.975% * 99.6501% (0.92 6.86 37.61) = 100.000% kept HN PHE 72 - HA THR 39 9.27 +/- 0.59 0.019% * 0.0631% (0.20 0.02 0.02) = 0.000% HN LEU 104 - HA THR 39 11.48 +/- 0.40 0.005% * 0.0960% (0.30 0.02 0.02) = 0.000% HN PHE 72 - HA ILE 103 14.07 +/- 0.33 0.001% * 0.1909% (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 = 0.351, support = 3.7, residual support = 35.3: O HN THR 39 - HA THR 39 2.85 +/- 0.02 95.817% * 32.7147% (0.33 3.70 36.32) = 92.637% kept HN LYS+ 102 - HA ILE 103 4.89 +/- 0.15 3.849% * 64.7176% (0.65 3.71 22.45) = 7.361% kept HN GLU- 36 - HA THR 39 7.85 +/- 0.13 0.223% * 0.1489% (0.28 0.02 0.02) = 0.001% HN LYS+ 102 - HA THR 39 9.70 +/- 1.05 0.076% * 0.1153% (0.21 0.02 0.02) = 0.000% HN THR 39 - HA ILE 103 12.80 +/- 0.35 0.012% * 0.5347% (0.99 0.02 0.02) = 0.000% HD1 TRP 87 - HA ILE 103 13.38 +/- 0.54 0.009% * 0.5383% (1.00 0.02 0.02) = 0.000% HN GLU- 36 - HA ILE 103 14.70 +/- 0.64 0.005% * 0.4506% (0.84 0.02 0.02) = 0.000% HN TRP 27 - HA ILE 103 17.46 +/- 0.55 0.002% * 0.2626% (0.49 0.02 0.02) = 0.000% HN TRP 27 - HA THR 39 17.37 +/- 0.46 0.002% * 0.0868% (0.16 0.02 0.02) = 0.000% HN ALA 61 - HA ILE 103 17.95 +/- 0.37 0.002% * 0.0832% (0.15 0.02 0.02) = 0.000% HN ALA 91 - HA ILE 103 19.06 +/- 1.25 0.001% * 0.1068% (0.20 0.02 0.02) = 0.000% HD1 TRP 87 - HA THR 39 20.79 +/- 0.44 0.001% * 0.1778% (0.33 0.02 0.02) = 0.000% HN ALA 61 - HA THR 39 17.83 +/- 0.59 0.002% * 0.0275% (0.05 0.02 0.02) = 0.000% HN ALA 91 - HA THR 39 26.90 +/- 1.24 0.000% * 0.0353% (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 = 4.02, residual support = 23.6: T QD1 LEU 98 - HA ILE 103 2.35 +/- 0.44 99.946% * 99.6453% (0.41 10.00 4.02 23.55) = 100.000% kept QD1 LEU 98 - HA THR 39 10.18 +/- 0.56 0.040% * 0.0329% (0.14 1.00 0.02 0.02) = 0.000% QG2 ILE 19 - HA THR 39 12.10 +/- 0.81 0.011% * 0.0799% (0.33 1.00 0.02 0.02) = 0.000% QG2 ILE 19 - HA ILE 103 14.92 +/- 0.98 0.003% * 0.2418% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.01 A, kept. Peak 3116 (7.78, 0.98, 18.17 ppm): 5 chemical-shift based assignments, quality = 0.385, support = 2.88, residual support = 4.98: HN ASP- 105 - QG2 ILE 103 3.12 +/- 0.33 98.523% * 32.1064% (0.38 2.87 4.46) = 97.139% kept HN LYS+ 102 - QG2 ILE 103 6.48 +/- 0.12 1.383% * 67.3575% (0.73 3.11 22.45) = 2.861% kept HD1 TRP 87 - QG2 ILE 103 10.91 +/- 0.63 0.066% * 0.1180% (0.20 0.02 0.02) = 0.000% HN GLU- 36 - QG2 ILE 103 14.92 +/- 0.56 0.010% * 0.3137% (0.53 0.02 0.02) = 0.000% HN THR 39 - QG2 ILE 103 13.34 +/- 0.29 0.018% * 0.1044% (0.18 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.02 A, kept. Peak 3117 (9.39, 0.98, 18.17 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 6.31, residual support = 37.6: HN LEU 104 - QG2 ILE 103 3.17 +/- 0.17 99.983% * 99.9382% (0.90 6.31 37.61) = 100.000% kept HN PHE 72 - QG2 ILE 103 13.62 +/- 0.29 0.017% * 0.0618% (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 = 6.75, residual support = 135.8: O HN ILE 103 - HB ILE 103 2.10 +/- 0.03 99.999% * 99.5005% (1.00 6.75 135.78) = 100.000% kept HN GLY 109 - HB ILE 103 15.49 +/- 0.54 0.001% * 0.1551% (0.53 0.02 0.02) = 0.000% HN GLN 90 - HB ILE 103 18.14 +/- 0.64 0.000% * 0.2788% (0.95 0.02 0.02) = 0.000% HN SER 82 - HB ILE 103 20.71 +/- 0.96 0.000% * 0.0656% (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 = 135.8: O T HA ILE 103 - HG12 ILE 103 2.50 +/- 0.22 99.679% * 97.9216% (0.20 10.00 5.98 135.78) = 99.999% kept HA LEU 104 - HG12 ILE 103 6.63 +/- 0.15 0.304% * 0.3001% (0.61 1.00 0.02 37.61) = 0.001% HA ASP- 86 - HG12 ILE 103 13.51 +/- 0.73 0.005% * 0.3918% (0.80 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HG12 ILE 103 11.85 +/- 0.65 0.009% * 0.1614% (0.33 1.00 0.02 0.02) = 0.000% HA SER 85 - HG12 ILE 103 16.43 +/- 0.63 0.001% * 0.1340% (0.27 1.00 0.02 0.02) = 0.000% HB THR 77 - HG12 ILE 103 18.22 +/- 0.74 0.001% * 0.1340% (0.27 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HG12 ILE 103 25.44 +/- 1.71 0.000% * 0.3918% (0.80 1.00 0.02 0.02) = 0.000% HA ALA 12 - HG12 ILE 103 29.30 +/- 2.39 0.000% * 0.3892% (0.79 1.00 0.02 0.02) = 0.000% HA MET 11 - HG12 ILE 103 31.23 +/- 3.43 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 = 6.92, residual support = 135.8: HN ILE 103 - HG12 ILE 103 2.94 +/- 0.24 99.988% * 99.5125% (0.80 6.92 135.78) = 100.000% kept HN GLY 109 - HG12 ILE 103 15.00 +/- 0.51 0.007% * 0.1513% (0.42 0.02 0.02) = 0.000% HN GLN 90 - HG12 ILE 103 16.84 +/- 0.64 0.003% * 0.2721% (0.76 0.02 0.02) = 0.000% HN SER 82 - HG12 ILE 103 18.69 +/- 0.90 0.002% * 0.0640% (0.18 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.02 A, kept. Peak 3121 (1.18, 1.82, 28.60 ppm): 6 chemical-shift based assignments, quality = 0.581, support = 4.25, residual support = 135.8: O T HG13 ILE 103 - HG12 ILE 103 1.75 +/- 0.00 99.990% * 99.2748% (0.58 10.00 4.25 135.78) = 100.000% kept QG2 THR 94 - HG12 ILE 103 8.49 +/- 0.45 0.008% * 0.1045% (0.61 1.00 0.02 0.02) = 0.000% T HB3 LEU 71 - HG12 ILE 103 12.83 +/- 0.57 0.001% * 0.4220% (0.25 10.00 0.02 0.02) = 0.000% QG2 VAL 107 - HG12 ILE 103 11.47 +/- 0.48 0.001% * 0.0380% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HG12 ILE 103 21.76 +/- 0.64 0.000% * 0.1095% (0.64 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG12 ILE 103 22.69 +/- 0.95 0.000% * 0.0513% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 2.50 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 = 0.458, support = 4.74, residual support = 135.8: O T QD1 ILE 103 - HG12 ILE 103 2.13 +/- 0.01 91.077% * 32.5765% (0.39 10.00 4.61 135.78) = 83.425% kept O T QG2 ILE 103 - HG12 ILE 103 3.17 +/- 0.14 8.827% * 66.7776% (0.80 10.00 5.37 135.78) = 16.575% kept QD2 LEU 40 - HG12 ILE 103 7.01 +/- 0.59 0.089% * 0.0633% (0.76 1.00 0.02 0.02) = 0.000% T QD2 LEU 71 - HG12 ILE 103 12.86 +/- 0.52 0.002% * 0.4059% (0.49 10.00 0.02 0.02) = 0.000% QD1 LEU 67 - HG12 ILE 103 13.71 +/- 1.81 0.002% * 0.0646% (0.77 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG12 ILE 103 13.89 +/- 0.93 0.001% * 0.0251% (0.30 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HG12 ILE 103 14.45 +/- 0.62 0.001% * 0.0207% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG12 ILE 103 18.50 +/- 0.95 0.000% * 0.0663% (0.79 1.00 0.02 0.02) = 0.000% Distance limit 2.70 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 = 4.68, residual support = 23.6: QD1 LEU 98 - HG12 ILE 103 2.18 +/- 0.48 99.997% * 99.6929% (0.72 4.68 23.55) = 100.000% kept QG2 ILE 19 - HG12 ILE 103 14.81 +/- 1.11 0.003% * 0.3071% (0.52 0.02 0.02) = 0.000% Distance limit 3.59 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 = 0.769, support = 4.03, residual support = 135.8: O QD1 ILE 103 - HG13 ILE 103 2.13 +/- 0.01 68.813% * 79.5829% (0.84 3.97 135.78) = 90.012% kept O QG2 ILE 103 - HG13 ILE 103 2.45 +/- 0.20 31.184% * 19.4853% (0.18 4.63 135.78) = 9.988% kept QD2 LEU 71 - HG13 ILE 103 12.93 +/- 0.56 0.001% * 0.3487% (0.73 0.02 0.02) = 0.000% QG2 ILE 119 - HG13 ILE 103 13.59 +/- 0.48 0.001% * 0.4634% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG13 ILE 103 17.67 +/- 0.68 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 = 2.21, residual support = 23.6: QD1 LEU 98 - HG13 ILE 103 2.01 +/- 0.38 99.999% * 99.3516% (0.90 2.21 23.55) = 100.000% kept QG2 ILE 19 - HG13 ILE 103 14.64 +/- 1.05 0.001% * 0.6484% (0.65 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 3126 (7.17, 0.96, 13.94 ppm): 4 chemical-shift based assignments, quality = 0.528, support = 0.02, residual support = 0.02: HD1 TRP 27 - QD1 ILE 103 10.91 +/- 0.66 47.887% * 17.5479% (0.45 0.02 0.02) = 43.216% kept QD PHE 59 - QD1 ILE 103 11.35 +/- 0.73 38.317% * 17.5479% (0.45 0.02 0.02) = 34.580% kept HE21 GLN 30 - QD1 ILE 103 14.18 +/- 1.05 10.311% * 30.1124% (0.77 0.02 0.02) = 15.968% kept HH2 TRP 49 - QD1 ILE 103 17.39 +/- 1.64 3.485% * 34.7918% (0.89 0.02 0.02) = 6.236% kept Distance limit 3.89 A violated in 20 structures by 5.72 A, eliminated. Peak unassigned. Peak 3127 (7.70, 0.96, 13.94 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 0.0199, residual support = 0.0199: HE3 TRP 87 - QD1 ILE 103 5.35 +/- 0.66 95.485% * 16.9137% (0.52 0.02 0.02) = 94.791% kept HN TRP 87 - QD1 ILE 103 9.27 +/- 0.66 3.591% * 21.6935% (0.67 0.02 0.02) = 4.572% kept HD21 ASN 69 - QD1 ILE 103 15.65 +/- 1.63 0.217% * 20.5212% (0.63 0.02 0.02) = 0.262% HN ALA 91 - QD1 ILE 103 13.60 +/- 1.21 0.455% * 6.6512% (0.21 0.02 0.02) = 0.178% HN GLN 17 - QD1 ILE 103 18.73 +/- 1.16 0.072% * 25.9142% (0.80 0.02 0.02) = 0.109% HN ALA 61 - QD1 ILE 103 15.99 +/- 0.79 0.180% * 8.3063% (0.26 0.02 0.02) = 0.088% Distance limit 3.56 A violated in 20 structures by 1.76 A, eliminated. Peak unassigned. Peak 3128 (8.62, 0.96, 13.94 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.71, residual support = 135.8: HN ILE 103 - QD1 ILE 103 3.60 +/- 0.40 99.785% * 99.4095% (0.92 5.71 135.78) = 100.000% kept HN GLY 109 - QD1 ILE 103 11.39 +/- 0.63 0.133% * 0.1833% (0.49 0.02 0.02) = 0.000% HN GLN 90 - QD1 ILE 103 12.88 +/- 0.61 0.059% * 0.3296% (0.87 0.02 0.02) = 0.000% HN SER 82 - QD1 ILE 103 15.08 +/- 0.80 0.023% * 0.0776% (0.21 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.07 A, kept. Peak 3129 (4.29, 1.16, 28.60 ppm): 12 chemical-shift based assignments, quality = 0.726, support = 5.3, residual support = 135.8: O HA ILE 103 - HG13 ILE 103 2.59 +/- 0.36 99.444% * 96.6255% (0.73 5.30 135.78) = 99.999% kept HA LEU 104 - HG13 ILE 103 6.42 +/- 0.24 0.510% * 0.1396% (0.28 0.02 37.61) = 0.001% HA ASP- 44 - HG13 ILE 103 10.80 +/- 0.43 0.027% * 0.4502% (0.90 0.02 0.02) = 0.000% HA ASP- 86 - HG13 ILE 103 13.52 +/- 0.72 0.008% * 0.3645% (0.73 0.02 0.02) = 0.000% HA SER 85 - HG13 ILE 103 16.05 +/- 0.62 0.003% * 0.4193% (0.84 0.02 0.02) = 0.000% HB THR 77 - HG13 ILE 103 17.38 +/- 0.69 0.002% * 0.4193% (0.84 0.02 0.02) = 0.000% HA THR 39 - HG13 ILE 103 13.97 +/- 0.59 0.005% * 0.1396% (0.28 0.02 0.02) = 0.000% HA GLU- 79 - HG13 ILE 103 21.84 +/- 0.70 0.000% * 0.1712% (0.34 0.02 0.02) = 0.000% HA GLU- 14 - HG13 ILE 103 25.34 +/- 1.60 0.000% * 0.3247% (0.65 0.02 0.02) = 0.000% HA MET 11 - HG13 ILE 103 31.32 +/- 3.25 0.000% * 0.4633% (0.92 0.02 0.02) = 0.000% HA ALA 12 - HG13 ILE 103 29.33 +/- 2.27 0.000% * 0.3836% (0.76 0.02 0.02) = 0.000% HA1 GLY 51 - HG13 ILE 103 24.47 +/- 0.70 0.000% * 0.0993% (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 = 6.12, residual support = 135.8: HN ILE 103 - HG13 ILE 103 3.94 +/- 0.26 99.898% * 99.4492% (1.00 6.12 135.78) = 100.000% kept HN GLY 109 - HG13 ILE 103 13.58 +/- 0.45 0.067% * 0.1710% (0.53 0.02 0.02) = 0.000% HN GLN 90 - HG13 ILE 103 16.01 +/- 0.62 0.025% * 0.3074% (0.95 0.02 0.02) = 0.000% HN SER 82 - HG13 ILE 103 18.47 +/- 0.83 0.010% * 0.0724% (0.22 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.15 A, kept. Peak 3131 (8.60, 0.98, 18.17 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 6.25, residual support = 135.8: HN ILE 103 - QG2 ILE 103 3.53 +/- 0.05 99.878% * 99.2255% (0.69 6.25 135.78) = 100.000% kept HN GLY 109 - QG2 ILE 103 11.25 +/- 0.41 0.098% * 0.4464% (0.97 0.02 0.02) = 0.000% HN GLN 90 - QG2 ILE 103 14.43 +/- 0.51 0.022% * 0.2251% (0.49 0.02 0.02) = 0.000% HE1 HIS 22 - QG2 ILE 103 21.12 +/- 0.88 0.002% * 0.1030% (0.22 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.06 A, kept. Peak 3132 (4.62, 1.86, 38.31 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 4.73, residual support = 22.5: HA LYS+ 102 - HB ILE 103 4.32 +/- 0.10 99.957% * 98.7517% (0.38 4.73 22.45) = 100.000% kept HA ALA 20 - HB ILE 103 21.07 +/- 0.56 0.008% * 1.0279% (0.92 0.02 0.02) = 0.000% HA LEU 71 - HB ILE 103 16.31 +/- 0.36 0.035% * 0.2204% (0.20 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.35 A, kept. Peak 3133 (2.98, 1.04, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.821, support = 4.74, residual support = 18.3: T HB2 PHE 97 - HB2 LEU 104 3.80 +/- 0.24 86.071% * 99.7054% (0.82 10.00 4.74 18.28) = 99.995% kept QE LYS+ 99 - HB2 LEU 104 5.42 +/- 0.76 13.030% * 0.0263% (0.22 1.00 0.02 19.14) = 0.004% QE LYS+ 106 - HB2 LEU 104 8.59 +/- 0.83 0.851% * 0.0945% (0.78 1.00 0.02 0.02) = 0.001% HB3 PHE 60 - HB2 LEU 104 14.10 +/- 0.80 0.038% * 0.0765% (0.63 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HB2 LEU 104 17.67 +/- 0.75 0.010% * 0.0973% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.14 A, kept. Peak 3134 (7.80, 1.04, 43.48 ppm): 2 chemical-shift based assignments, quality = 0.821, support = 6.21, residual support = 35.0: HN ASP- 105 - HB2 LEU 104 2.63 +/- 0.18 99.999% * 99.8723% (0.82 6.21 34.99) = 100.000% kept HN ALA 88 - HB2 LEU 104 19.41 +/- 0.61 0.001% * 0.1277% (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 = 215.4: O HN LEU 104 - HB2 LEU 104 2.38 +/- 0.09 99.996% * 99.3464% (0.36 7.38 215.37) = 100.000% kept HN PHE 72 - HB2 LEU 104 13.13 +/- 0.44 0.004% * 0.6536% (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 = 6.84, residual support = 215.4: O HN LEU 104 - HB3 LEU 104 3.57 +/- 0.04 99.977% * 99.8084% (0.71 6.84 215.37) = 100.000% kept HN PHE 72 - HB3 LEU 104 14.53 +/- 0.52 0.023% * 0.1916% (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 = 7.41, residual support = 215.4: HN LEU 104 - HG LEU 104 2.92 +/- 0.29 99.987% * 99.8229% (0.92 7.41 215.37) = 100.000% kept HN PHE 72 - HG LEU 104 13.35 +/- 0.81 0.013% * 0.1771% (0.61 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.02 A, kept. Peak 3138 (8.33, 1.53, 26.82 ppm): 5 chemical-shift based assignments, quality = 0.979, support = 1.5, residual support = 19.1: HN LYS+ 99 - HG LEU 104 2.86 +/- 0.48 90.812% * 96.3289% (0.98 1.50 19.14) = 99.863% kept HE1 HIS 122 - HG LEU 104 6.26 +/- 2.85 9.185% * 1.3074% (1.00 0.02 0.02) = 0.137% HN GLN 30 - HG LEU 104 17.08 +/- 0.64 0.002% * 0.5875% (0.45 0.02 0.02) = 0.000% HN GLU- 14 - HG LEU 104 23.81 +/- 2.11 0.000% * 1.2844% (0.98 0.02 0.02) = 0.000% HN ASP- 86 - HG LEU 104 20.30 +/- 0.74 0.001% * 0.4918% (0.38 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.03 A, kept. Peak 3140 (9.36, 0.60, 26.08 ppm): 6 chemical-shift based assignments, quality = 0.384, support = 6.7, residual support = 205.2: HN LEU 104 - QD1 LEU 104 4.09 +/- 0.31 79.092% * 77.6658% (0.40 6.84 215.37) = 94.230% kept HN PHE 72 - QD1 LEU 73 5.34 +/- 0.27 17.396% * 21.5984% (0.18 4.26 39.80) = 5.764% kept HN PHE 72 - QD1 LEU 63 7.61 +/- 0.76 2.550% * 0.1014% (0.18 0.02 19.16) = 0.004% HN PHE 72 - QD1 LEU 104 11.51 +/- 0.56 0.165% * 0.5508% (0.96 0.02 0.02) = 0.001% HN LEU 104 - QD1 LEU 63 9.28 +/- 0.25 0.613% * 0.0418% (0.07 0.02 0.02) = 0.000% HN LEU 104 - QD1 LEU 73 11.36 +/- 0.45 0.184% * 0.0418% (0.07 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.20 A, kept. Peak 3141 (1.75, 0.60, 26.08 ppm): 12 chemical-shift based assignments, quality = 0.397, support = 3.33, residual support = 19.1: T HB2 LYS+ 99 - QD1 LEU 104 2.08 +/- 0.28 99.253% * 97.1108% (0.40 10.00 3.33 19.14) = 100.000% kept HB VAL 43 - QD1 LEU 73 5.37 +/- 0.95 0.687% * 0.0229% (0.09 1.00 0.02 8.24) = 0.000% T HB VAL 43 - QD1 LEU 104 11.16 +/- 0.99 0.006% * 1.2428% (0.51 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - QD1 LEU 63 10.45 +/- 0.74 0.008% * 0.1789% (0.07 10.00 0.02 0.02) = 0.000% HB VAL 43 - QD1 LEU 63 8.27 +/- 0.46 0.034% * 0.0229% (0.09 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - QD1 LEU 73 11.70 +/- 0.61 0.004% * 0.1789% (0.07 10.00 0.02 0.02) = 0.000% T HB ILE 89 - QD1 LEU 104 17.99 +/- 0.82 0.000% * 1.0590% (0.43 10.00 0.02 0.02) = 0.000% HB ILE 89 - QD1 LEU 73 11.51 +/- 0.76 0.005% * 0.0195% (0.08 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD1 LEU 73 13.24 +/- 0.67 0.002% * 0.0195% (0.08 1.00 0.02 0.02) = 0.000% HB ILE 89 - QD1 LEU 63 14.04 +/- 0.52 0.001% * 0.0195% (0.08 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD1 LEU 104 22.04 +/- 0.84 0.000% * 0.1059% (0.43 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD1 LEU 63 17.51 +/- 0.72 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 = 19.1: HB2 LYS+ 99 - QD2 LEU 104 2.58 +/- 0.36 94.501% * 87.1245% (0.90 1.00 2.00 19.14) = 99.993% kept T HB VAL 43 - QD2 LEU 104 10.99 +/- 0.56 0.020% * 9.3754% (0.97 10.00 0.02 0.02) = 0.002% HB2 LYS+ 99 - QG1 VAL 41 5.11 +/- 0.44 2.574% * 0.0468% (0.05 1.00 0.02 0.02) = 0.001% T HB VAL 43 - QG1 VAL 41 7.51 +/- 0.48 0.209% * 0.5036% (0.05 10.00 0.02 1.95) = 0.001% HB3 GLN 17 - QG2 VAL 18 5.05 +/- 0.52 2.644% * 0.0372% (0.04 1.00 0.02 51.20) = 0.001% T HB VAL 43 - QG2 VAL 18 9.94 +/- 0.67 0.041% * 1.4406% (0.15 10.00 0.02 0.02) = 0.001% HB2 LYS+ 99 - QG2 VAL 18 15.25 +/- 1.07 0.003% * 0.1339% (0.14 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QG2 VAL 18 15.67 +/- 0.72 0.003% * 0.1378% (0.14 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD2 LEU 104 21.55 +/- 0.71 0.000% * 0.8968% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD2 LEU 104 19.51 +/- 0.95 0.001% * 0.2422% (0.25 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QG1 VAL 41 17.99 +/- 0.66 0.001% * 0.0482% (0.05 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG1 VAL 41 15.02 +/- 0.81 0.003% * 0.0130% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.08 A, kept. Peak 3144 (1.87, 2.23, 47.73 ppm): 13 chemical-shift based assignments, quality = 0.723, support = 3.0, residual support = 39.6: O T HB3 ASP- 105 - HB2 ASP- 105 1.75 +/- 0.00 99.804% * 98.4679% (0.72 10.00 3.00 39.64) = 100.000% kept QB LYS+ 106 - HB2 ASP- 105 4.99 +/- 0.11 0.188% * 0.1263% (0.93 1.00 0.02 19.49) = 0.000% HB ILE 103 - HB2 ASP- 105 8.77 +/- 0.29 0.007% * 0.0885% (0.65 1.00 0.02 4.46) = 0.000% T HB2 MET 92 - HB2 ASP- 105 15.39 +/- 0.58 0.000% * 0.4836% (0.36 10.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 ASP- 105 13.97 +/- 0.31 0.000% * 0.1118% (0.82 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 ASP- 105 16.68 +/- 2.92 0.000% * 0.0834% (0.61 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 ASP- 105 18.03 +/- 0.52 0.000% * 0.1118% (0.82 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 ASP- 105 17.49 +/- 0.41 0.000% * 0.0936% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 ASP- 105 18.42 +/- 0.60 0.000% * 0.0678% (0.50 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 ASP- 105 16.42 +/- 0.58 0.000% * 0.0287% (0.21 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 ASP- 105 21.09 +/- 0.54 0.000% * 0.1189% (0.87 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 ASP- 105 21.95 +/- 0.64 0.000% * 0.1243% (0.91 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 ASP- 105 21.19 +/- 0.87 0.000% * 0.0936% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.44 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 = 4.65: T QG2 THR 118 - HB2 ASP- 105 3.15 +/- 0.25 100.000% *100.0000% (0.54 10.00 1.50 4.65) = 100.000% kept Distance limit 3.19 A violated in 0 structures by 0.06 A, kept. Peak 3146 (0.25, 1.86, 47.73 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 1.5, residual support = 4.65: T QG2 THR 118 - HB3 ASP- 105 3.29 +/- 0.20 100.000% *100.0000% (0.57 10.00 1.50 4.65) = 100.000% kept Distance limit 3.40 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 = 0.892, support = 4.7, residual support = 58.7: HB2 PHE 97 - HB2 ASP- 105 3.57 +/- 0.24 91.396% * 58.4147% (0.89 4.77 61.21) = 94.011% kept QE LYS+ 106 - HB2 ASP- 105 6.27 +/- 1.03 8.276% * 41.0942% (0.85 3.54 19.49) = 5.989% kept QE LYS+ 99 - HB2 ASP- 105 9.67 +/- 0.80 0.268% * 0.0645% (0.24 0.02 0.02) = 0.000% HB3 PHE 60 - HB2 ASP- 105 12.55 +/- 0.75 0.056% * 0.1879% (0.69 0.02 0.02) = 0.000% HB3 TRP 27 - HB2 ASP- 105 18.82 +/- 0.61 0.004% * 0.2388% (0.87 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.01 A, kept. Peak 3148 (3.00, 1.86, 47.73 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 3.78, residual support = 61.2: T HB2 PHE 97 - HB3 ASP- 105 2.57 +/- 0.21 99.239% * 99.2357% (0.87 10.00 3.78 61.21) = 99.997% kept T QE LYS+ 106 - HB3 ASP- 105 7.10 +/- 0.90 0.592% * 0.4703% (0.41 10.00 0.02 19.49) = 0.003% QE LYS+ 99 - HB3 ASP- 105 8.13 +/- 0.80 0.135% * 0.0831% (0.73 1.00 0.02 0.02) = 0.000% QE LYS+ 102 - HB3 ASP- 105 10.92 +/- 0.86 0.023% * 0.0285% (0.25 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HB3 ASP- 105 12.36 +/- 0.77 0.009% * 0.0285% (0.25 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HB3 ASP- 105 18.26 +/- 0.63 0.001% * 0.1026% (0.90 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HB3 ASP- 105 17.53 +/- 0.56 0.001% * 0.0513% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.84 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 = 39.6: O T HA ASP- 105 - HB3 ASP- 105 3.03 +/- 0.01 99.999% * 99.8608% (0.87 10.00 3.00 39.64) = 100.000% kept HA LEU 80 - HB3 ASP- 105 22.64 +/- 0.88 0.001% * 0.0516% (0.45 1.00 0.02 0.02) = 0.000% HB THR 23 - HB3 ASP- 105 24.62 +/- 0.53 0.000% * 0.0698% (0.61 1.00 0.02 0.02) = 0.000% HA THR 23 - HB3 ASP- 105 23.49 +/- 0.64 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 = 4.34, residual support = 39.6: O HN ASP- 105 - HB3 ASP- 105 2.80 +/- 0.10 99.999% * 99.8176% (0.95 4.34 39.64) = 100.000% kept HN ALA 88 - HB3 ASP- 105 18.82 +/- 0.51 0.001% * 0.1824% (0.38 0.02 0.02) = 0.000% Distance limit 3.84 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 = 19.5: HN LYS+ 106 - HB3 ASP- 105 3.77 +/- 0.08 99.469% * 99.5147% (0.18 3.61 19.49) = 99.997% kept HN VAL 41 - HB3 ASP- 105 9.07 +/- 0.39 0.531% * 0.4853% (0.15 0.02 0.02) = 0.003% 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 = 3.52, residual support = 61.2: QD PHE 97 - HB2 ASP- 105 3.46 +/- 0.53 99.959% * 99.3335% (0.87 3.52 61.21) = 100.000% kept HZ3 TRP 87 - HB2 ASP- 105 13.67 +/- 0.81 0.039% * 0.5304% (0.82 0.02 0.02) = 0.000% HE3 TRP 49 - HB2 ASP- 105 22.82 +/- 1.27 0.002% * 0.1361% (0.21 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 3153 (7.80, 2.23, 47.73 ppm): 2 chemical-shift based assignments, quality = 0.895, support = 4.46, residual support = 39.6: O HN ASP- 105 - HB2 ASP- 105 3.79 +/- 0.08 99.992% * 99.8224% (0.89 4.46 39.64) = 100.000% kept HN ALA 88 - HB2 ASP- 105 18.37 +/- 0.63 0.008% * 0.1776% (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 = 19.5: HN LYS+ 106 - HB2 ASP- 105 2.42 +/- 0.05 99.985% * 99.5155% (0.17 3.62 19.49) = 100.000% kept HN VAL 41 - HB2 ASP- 105 10.59 +/- 0.36 0.015% * 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 = 1.1, residual support = 2.21: T HA MET 96 - HA LYS+ 106 2.72 +/- 0.23 99.978% * 99.9216% (0.87 10.00 1.10 2.21) = 100.000% kept HA PHE 72 - HA LYS+ 106 11.25 +/- 0.39 0.022% * 0.0784% (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 = 4.08, residual support = 11.3: QD PHE 97 - HA LYS+ 106 3.53 +/- 0.42 99.785% * 99.5912% (0.45 4.08 11.25) = 99.999% kept HZ3 TRP 87 - HA LYS+ 106 10.52 +/- 0.76 0.215% * 0.4088% (0.38 0.02 0.02) = 0.001% Distance limit 3.74 A violated in 0 structures by 0.05 A, kept. Peak 3157 (8.40, 5.63, 56.31 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 3.16, residual support = 11.3: HN PHE 97 - HA LYS+ 106 2.83 +/- 0.17 99.877% * 99.1779% (0.90 3.16 11.25) = 99.999% kept HN LEU 115 - HA LYS+ 106 8.90 +/- 0.29 0.109% * 0.6275% (0.90 0.02 0.02) = 0.001% HN ASP- 113 - HA LYS+ 106 12.55 +/- 0.26 0.014% * 0.1946% (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 = 5.18, residual support = 134.0: O HN LYS+ 106 - HA LYS+ 106 2.88 +/- 0.02 100.000% *100.0000% (0.61 5.18 133.97) = 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 = 4.27, residual support = 25.4: O HN VAL 107 - HA LYS+ 106 2.19 +/- 0.01 100.000% * 99.5292% (0.99 4.27 25.35) = 100.000% kept HN GLY 51 - HA LYS+ 106 18.74 +/- 0.53 0.000% * 0.4708% (1.00 0.02 0.02) = 0.000% Distance limit 2.69 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 = 5.41, residual support = 134.0: O HN LYS+ 106 - QB LYS+ 106 3.16 +/- 0.26 99.886% * 99.6754% (0.18 5.41 133.97) = 100.000% kept HN VAL 41 - QB LYS+ 106 10.16 +/- 0.53 0.114% * 0.3246% (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 = 4.88, residual support = 25.4: HN VAL 107 - QB LYS+ 106 3.34 +/- 0.05 99.994% * 99.5883% (0.99 4.88 25.35) = 100.000% kept HN GLY 51 - QB LYS+ 106 16.86 +/- 0.47 0.006% * 0.4117% (1.00 0.02 0.02) = 0.000% Distance limit 3.65 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 = 134.0: O T HG3 LYS+ 106 - QB LYS+ 106 2.42 +/- 0.06 99.747% * 94.0497% (0.61 10.00 5.95 133.97) = 99.998% kept T QB LEU 98 - QB LYS+ 106 7.21 +/- 0.45 0.161% * 1.1260% (0.73 10.00 0.02 0.02) = 0.002% T HG3 LYS+ 102 - QB LYS+ 106 11.50 +/- 0.93 0.011% * 1.2416% (0.80 10.00 0.02 0.02) = 0.000% HB VAL 42 - QB LYS+ 106 9.95 +/- 0.50 0.022% * 0.1391% (0.90 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QB LYS+ 106 9.77 +/- 0.81 0.026% * 0.0637% (0.41 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QB LYS+ 106 17.86 +/- 0.78 0.001% * 1.4668% (0.95 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QB LYS+ 106 18.65 +/- 0.76 0.001% * 1.3906% (0.90 10.00 0.02 0.02) = 0.000% HB3 PRO 93 - QB LYS+ 106 9.98 +/- 0.34 0.021% * 0.0210% (0.14 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QB LYS+ 106 13.81 +/- 0.70 0.003% * 0.1295% (0.84 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QB LYS+ 106 13.66 +/- 0.29 0.003% * 0.1126% (0.73 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB LYS+ 106 14.79 +/- 0.71 0.002% * 0.0695% (0.45 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QB LYS+ 106 14.95 +/- 1.20 0.002% * 0.0431% (0.28 1.00 0.02 0.02) = 0.000% QB ALA 12 - QB LYS+ 106 23.48 +/- 2.00 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 = 0.564: QG2 VAL 108 - QB LYS+ 106 2.99 +/- 0.15 99.406% * 93.1460% (1.00 0.57 0.56) = 99.980% kept HB2 LEU 104 - QB LYS+ 106 7.35 +/- 0.14 0.467% * 3.2214% (0.98 0.02 0.02) = 0.016% QD1 ILE 119 - QB LYS+ 106 9.48 +/- 0.87 0.118% * 2.5116% (0.76 0.02 0.02) = 0.003% HG3 LYS+ 112 - QB LYS+ 106 14.05 +/- 0.44 0.010% * 1.1210% (0.34 0.02 0.02) = 0.000% Distance limit 3.32 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 = 0.76, support = 4.24, residual support = 24.5: QG2 VAL 107 - QB LYS+ 106 5.54 +/- 0.06 6.797% * 98.6435% (0.76 4.39 25.35) = 96.600% kept QG2 THR 94 - QB LYS+ 106 3.72 +/- 0.23 73.250% * 0.1634% (0.28 0.02 0.02) = 1.724% kept HG13 ILE 103 - QB LYS+ 106 4.76 +/- 0.51 19.732% * 0.5863% (1.00 0.02 0.02) = 1.667% kept HG2 LYS+ 121 - QB LYS+ 106 10.46 +/- 0.83 0.177% * 0.3092% (0.53 0.02 0.02) = 0.008% HB3 LYS+ 112 - QB LYS+ 106 13.84 +/- 0.31 0.028% * 0.1814% (0.31 0.02 0.02) = 0.001% QB ALA 20 - QB LYS+ 106 15.23 +/- 0.48 0.016% * 0.1163% (0.20 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.09 A, kept. Peak 3165 (7.32, 1.55, 25.23 ppm): 18 chemical-shift based assignments, quality = 0.133, support = 5.32, residual support = 104.5: HN LYS+ 81 - QG LYS+ 81 2.21 +/- 0.27 99.926% * 83.1920% (0.13 5.32 104.46) = 99.999% kept HE3 TRP 27 - HG2 LYS+ 33 10.13 +/- 1.62 0.017% * 2.3031% (0.98 0.02 0.02) = 0.000% HN THR 23 - QG LYS+ 81 9.21 +/- 0.51 0.024% * 0.5919% (0.25 0.02 0.02) = 0.000% QE PHE 95 - HG2 LYS+ 106 10.58 +/- 0.79 0.012% * 0.8068% (0.34 0.02 0.02) = 0.000% HE3 TRP 27 - QG LYS+ 81 11.65 +/- 1.13 0.009% * 1.1027% (0.47 0.02 0.02) = 0.000% HN THR 23 - HG2 LYS+ 33 13.42 +/- 0.79 0.003% * 1.2362% (0.53 0.02 0.02) = 0.000% HE3 TRP 27 - HG2 LYS+ 106 14.95 +/- 1.47 0.002% * 1.3968% (0.59 0.02 0.02) = 0.000% QE PHE 95 - QG LYS+ 81 13.84 +/- 0.60 0.002% * 0.6369% (0.27 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 106 15.96 +/- 0.75 0.001% * 1.3480% (0.57 0.02 0.02) = 0.000% HN LEU 67 - HG2 LYS+ 33 14.41 +/- 1.20 0.002% * 0.4650% (0.20 0.02 0.02) = 0.000% QE PHE 95 - HG2 LYS+ 33 16.99 +/- 1.13 0.001% * 1.3302% (0.57 0.02 0.02) = 0.000% QD PHE 55 - QG LYS+ 81 18.04 +/- 0.93 0.000% * 1.0642% (0.45 0.02 0.02) = 0.000% HN THR 23 - HG2 LYS+ 106 20.35 +/- 1.49 0.000% * 0.7497% (0.32 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 33 24.43 +/- 1.33 0.000% * 2.2226% (0.95 0.02 0.02) = 0.000% HN LEU 67 - HG2 LYS+ 106 18.07 +/- 1.14 0.000% * 0.2820% (0.12 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 33 20.62 +/- 0.83 0.000% * 0.6533% (0.28 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 106 20.23 +/- 1.46 0.000% * 0.3962% (0.17 0.02 0.02) = 0.000% HN LEU 67 - QG LYS+ 81 23.75 +/- 0.38 0.000% * 0.2226% (0.09 0.02 0.02) = 0.000% Distance limit 3.45 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 = 0.271, support = 0.78, residual support = 1.56: HN GLU- 79 - QG LYS+ 81 3.85 +/- 0.06 99.235% * 81.9022% (0.27 0.78 1.56) = 99.979% kept HN VAL 70 - HG2 LYS+ 33 10.57 +/- 1.35 0.334% * 3.7691% (0.49 0.02 0.02) = 0.015% HN THR 94 - HG2 LYS+ 106 10.65 +/- 0.98 0.279% * 0.9294% (0.12 0.02 0.02) = 0.003% HN THR 94 - QG LYS+ 81 11.86 +/- 0.52 0.121% * 0.7337% (0.09 0.02 0.02) = 0.001% HN VAL 70 - HG2 LYS+ 106 17.40 +/- 1.15 0.013% * 2.2859% (0.30 0.02 0.02) = 0.000% HN GLU- 79 - HG2 LYS+ 33 20.40 +/- 0.72 0.005% * 4.3840% (0.57 0.02 0.02) = 0.000% HN GLU- 79 - HG2 LYS+ 106 20.08 +/- 1.40 0.006% * 2.6588% (0.34 0.02 0.02) = 0.000% HN THR 94 - HG2 LYS+ 33 19.88 +/- 1.02 0.006% * 1.5324% (0.20 0.02 0.02) = 0.000% HN VAL 70 - QG LYS+ 81 23.77 +/- 0.40 0.002% * 1.8046% (0.23 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.04 A, kept. Peak 3167 (5.66, 1.37, 25.37 ppm): 4 chemical-shift based assignments, quality = 0.175, support = 5.66, residual support = 134.0: O HA LYS+ 106 - HG3 LYS+ 106 3.16 +/- 0.34 99.966% * 99.5647% (0.18 5.66 133.97) = 100.000% kept HA LYS+ 106 - HG3 LYS+ 102 13.11 +/- 1.05 0.029% * 0.0641% (0.03 0.02 0.02) = 0.000% HA LYS+ 106 - HG3 LYS+ 33 18.90 +/- 0.60 0.003% * 0.2235% (0.11 0.02 0.02) = 0.000% HA LYS+ 106 - HG3 LYS+ 65 18.69 +/- 0.71 0.003% * 0.1476% (0.07 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 = 45.6: T HB2 PHE 95 - HB VAL 107 1.78 +/- 0.09 100.000% *100.0000% (0.69 10.00 4.31 45.63) = 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 2.13 +/- 0.01 99.848% * 99.7352% (0.72 10.00 3.20 55.05) = 100.000% kept HG13 ILE 119 - HB VAL 107 6.55 +/- 0.50 0.133% * 0.0199% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HB VAL 107 10.51 +/- 0.89 0.008% * 0.0971% (0.70 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HB VAL 107 10.18 +/- 0.56 0.009% * 0.0651% (0.47 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB VAL 107 15.13 +/- 0.52 0.001% * 0.0651% (0.47 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB VAL 107 17.02 +/- 1.07 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 2.13 +/- 0.01 99.859% * 99.7552% (0.71 10.00 3.31 55.05) = 100.000% kept HG13 ILE 119 - HB VAL 107 6.55 +/- 0.50 0.132% * 0.0227% (0.16 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB VAL 107 10.53 +/- 0.95 0.008% * 0.0850% (0.61 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HB VAL 107 17.25 +/- 1.21 0.000% * 0.0939% (0.67 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB VAL 107 17.02 +/- 1.07 0.000% * 0.0254% (0.18 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB VAL 107 17.25 +/- 0.78 0.000% * 0.0178% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.75 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 = 0.669, support = 0.0198, residual support = 2.38: QD1 LEU 63 - HB VAL 107 5.17 +/- 0.26 47.287% * 18.9779% (0.71 0.02 0.02) = 51.252% kept QD2 LEU 115 - HB VAL 107 5.27 +/- 0.21 42.367% * 17.8728% (0.67 0.02 5.47) = 43.246% kept QD2 LEU 63 - HB VAL 107 6.81 +/- 0.30 9.136% * 8.6803% (0.33 0.02 0.02) = 4.529% kept QD1 LEU 104 - HB VAL 107 10.52 +/- 0.43 0.704% * 13.2994% (0.50 0.02 0.02) = 0.535% QD1 LEU 73 - HB VAL 107 12.18 +/- 0.59 0.298% * 18.9779% (0.71 0.02 0.02) = 0.323% QD2 LEU 80 - HB VAL 107 15.08 +/- 0.62 0.082% * 17.3638% (0.65 0.02 0.02) = 0.081% QG1 VAL 83 - HB VAL 107 14.00 +/- 0.47 0.126% * 4.8278% (0.18 0.02 0.02) = 0.035% Distance limit 3.85 A violated in 15 structures by 0.71 A, eliminated. Peak unassigned. Peak 3173 (7.03, 2.40, 36.05 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 3.84, residual support = 45.6: QD PHE 95 - HB VAL 107 2.30 +/- 0.35 99.997% * 99.8334% (0.63 3.84 45.63) = 100.000% kept HN ALA 47 - HB VAL 107 13.49 +/- 0.40 0.003% * 0.1666% (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 = 0.325, support = 0.02, residual support = 2.46: QD PHE 97 - HB VAL 107 4.28 +/- 0.22 99.909% * 54.4328% (0.33 0.02 2.46) = 99.924% kept HZ3 TRP 87 - HB VAL 107 13.88 +/- 0.69 0.091% * 45.5672% (0.27 0.02 0.02) = 0.076% Distance limit 3.67 A violated in 9 structures by 0.61 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 2.28 +/- 0.03 99.999% * 99.3983% (0.72 3.33 55.05) = 100.000% kept HN GLY 51 - HB VAL 107 15.87 +/- 0.60 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 = 45.6: HN PHE 95 - HB VAL 107 3.41 +/- 0.28 100.000% *100.0000% (0.47 3.24 45.63) = 100.000% kept Distance limit 4.04 A violated in 0 structures by 0.00 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 2.09 +/- 0.03 99.380% * 96.6819% (0.99 1.00 3.52 55.05) = 99.993% kept T HG13 ILE 119 - QG1 VAL 107 5.10 +/- 0.42 0.532% * 1.0964% (0.20 10.00 0.02 0.02) = 0.006% HG2 LYS+ 121 - QG1 VAL 107 7.32 +/- 0.74 0.072% * 0.5347% (0.97 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - QG1 VAL 107 9.17 +/- 0.44 0.015% * 0.3584% (0.65 1.00 0.02 0.02) = 0.000% T HB3 LEU 31 - QG1 VAL 107 15.63 +/- 0.82 0.001% * 0.9702% (0.18 10.00 0.02 0.02) = 0.000% QB ALA 20 - QG1 VAL 107 14.10 +/- 0.46 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 2.13 +/- 0.01 99.696% * 99.5757% (0.65 10.00 3.31 55.05) = 100.000% kept HB2 GLN 116 - QG1 VAL 107 6.02 +/- 0.14 0.196% * 0.0270% (0.18 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - QG1 VAL 107 6.79 +/- 0.37 0.101% * 0.0384% (0.25 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - QG1 VAL 107 10.96 +/- 0.51 0.006% * 0.0384% (0.25 1.00 0.02 0.02) = 0.000% QG GLU- 79 - QG1 VAL 107 17.22 +/- 0.70 0.000% * 0.1286% (0.84 1.00 0.02 0.02) = 0.000% QG GLN 32 - QG1 VAL 107 18.25 +/- 0.65 0.000% * 0.1536% (1.00 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - QG1 VAL 107 15.67 +/- 0.54 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 2.13 +/- 0.01 99.583% * 99.2330% (0.65 10.00 3.20 55.05) = 99.999% kept T QE LYS+ 112 - QG2 VAL 107 5.92 +/- 0.38 0.258% * 0.3825% (0.25 10.00 0.02 0.02) = 0.001% HB2 GLN 116 - QG2 VAL 107 6.41 +/- 0.20 0.138% * 0.0269% (0.18 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - QG2 VAL 107 8.95 +/- 0.61 0.020% * 0.0382% (0.25 1.00 0.02 0.02) = 0.000% QG GLU- 79 - QG2 VAL 107 15.58 +/- 0.78 0.001% * 0.1281% (0.84 1.00 0.02 0.02) = 0.000% QG GLN 32 - QG2 VAL 107 18.49 +/- 0.82 0.000% * 0.1531% (1.00 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - QG2 VAL 107 17.32 +/- 0.46 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 = 0.647, support = 1.74, residual support = 5.37: T QB GLU- 114 - QG2 VAL 107 3.20 +/- 0.30 88.563% * 98.5355% (0.65 10.00 1.74 5.37) = 99.975% kept HB2 LYS+ 111 - QG2 VAL 107 4.64 +/- 0.16 10.205% * 0.1738% (0.99 1.00 0.02 0.02) = 0.020% T HB ILE 119 - QG2 VAL 107 6.94 +/- 0.55 1.177% * 0.3071% (0.18 10.00 0.02 0.02) = 0.004% HB2 GLN 17 - QG2 VAL 107 15.63 +/- 0.53 0.008% * 0.1754% (1.00 1.00 0.02 0.02) = 0.000% HB ILE 19 - QG2 VAL 107 14.58 +/- 0.46 0.011% * 0.0993% (0.57 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG2 VAL 107 16.20 +/- 1.11 0.006% * 0.1404% (0.80 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QG2 VAL 107 15.41 +/- 1.87 0.010% * 0.0854% (0.49 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QG2 VAL 107 17.20 +/- 0.77 0.004% * 0.1754% (1.00 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG2 VAL 107 17.16 +/- 1.00 0.004% * 0.0721% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QG2 VAL 107 15.66 +/- 0.70 0.007% * 0.0307% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QG2 VAL 107 21.26 +/- 0.48 0.001% * 0.1659% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QG2 VAL 107 17.98 +/- 0.36 0.003% * 0.0390% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 5 structures by 0.36 A, kept. Peak 3181 (0.59, 1.09, 63.87 ppm): 7 chemical-shift based assignments, quality = 0.908, support = 0.0199, residual support = 1.08: T QD1 LEU 63 - QG1 VAL 107 4.70 +/- 0.30 22.932% * 27.7914% (0.98 10.00 0.02 0.02) = 68.831% kept QD2 LEU 115 - QG1 VAL 107 3.88 +/- 0.15 68.961% * 2.6173% (0.92 1.00 0.02 5.47) = 19.493% kept T QD2 LEU 63 - QG1 VAL 107 5.68 +/- 0.35 7.327% * 12.7115% (0.45 10.00 0.02 0.02) = 10.059% kept T QD1 LEU 104 - QG1 VAL 107 8.56 +/- 0.22 0.603% * 19.4758% (0.69 10.00 0.02 0.02) = 1.269% kept T QD1 LEU 73 - QG1 VAL 107 11.59 +/- 0.45 0.102% * 27.7914% (0.98 10.00 0.02 0.02) = 0.305% T QG1 VAL 83 - QG1 VAL 107 13.25 +/- 0.38 0.045% * 7.0698% (0.25 10.00 0.02 0.02) = 0.034% QD2 LEU 80 - QG1 VAL 107 14.23 +/- 0.52 0.029% * 2.5428% (0.90 1.00 0.02 0.02) = 0.008% Distance limit 2.78 A violated in 20 structures by 0.86 A, eliminated. Peak unassigned. Peak 3182 (0.46, 1.15, 62.58 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 1.32, residual support = 5.47: QD1 LEU 115 - QG2 VAL 107 3.56 +/- 0.51 99.659% * 97.7640% (0.38 1.32 5.47) = 99.992% kept QG1 VAL 75 - QG2 VAL 107 9.63 +/- 0.80 0.341% * 2.2360% (0.57 0.02 0.02) = 0.008% Distance limit 3.52 A violated in 0 structures by 0.19 A, kept. Peak 3183 (0.70, 1.15, 62.58 ppm): 2 chemical-shift based assignments, quality = 0.883, support = 0.02, residual support = 0.02: QD1 LEU 98 - QG2 VAL 107 8.36 +/- 0.36 92.594% * 58.0948% (0.90 0.02 0.02) = 94.545% kept QG2 ILE 19 - QG2 VAL 107 12.86 +/- 0.63 7.406% * 41.9052% (0.65 0.02 0.02) = 5.455% kept Distance limit 3.21 A violated in 20 structures by 5.04 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 2.67 +/- 0.05 97.690% * 99.4123% (0.45 10.00 3.63 55.05) = 99.998% kept HA LYS+ 111 - QG2 VAL 107 5.05 +/- 0.14 2.225% * 0.0756% (0.34 1.00 0.02 0.02) = 0.002% HA PRO 52 - QG2 VAL 107 9.19 +/- 0.65 0.064% * 0.1923% (0.87 1.00 0.02 0.02) = 0.000% HA ALA 91 - QG2 VAL 107 11.26 +/- 0.29 0.018% * 0.1345% (0.61 1.00 0.02 0.02) = 0.000% HA TRP 27 - QG2 VAL 107 15.29 +/- 0.44 0.003% * 0.1852% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.95 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 = 0.287, support = 0.0199, residual support = 1.05: T HB ILE 119 - QG1 VAL 107 5.80 +/- 0.51 52.743% * 33.0939% (0.25 10.00 0.02 0.02) = 84.856% kept HB VAL 108 - QG1 VAL 107 6.11 +/- 0.18 38.246% * 5.9502% (0.45 1.00 0.02 9.35) = 11.063% kept HB2 PRO 93 - QG1 VAL 107 9.22 +/- 0.28 3.347% * 11.0857% (0.84 1.00 0.02 0.02) = 1.804% kept HG2 PRO 58 - QG1 VAL 107 8.95 +/- 0.40 4.077% * 8.5857% (0.65 1.00 0.02 0.02) = 1.702% kept HG3 PRO 52 - QG1 VAL 107 11.52 +/- 1.04 0.995% * 8.5857% (0.65 1.00 0.02 0.02) = 0.415% HB2 ARG+ 54 - QG1 VAL 107 13.54 +/- 0.33 0.328% * 6.9827% (0.53 1.00 0.02 0.02) = 0.111% HB2 GLN 30 - QG1 VAL 107 15.86 +/- 0.56 0.132% * 3.3094% (0.25 1.00 0.02 0.02) = 0.021% HB3 GLU- 100 - QG1 VAL 107 16.44 +/- 0.47 0.102% * 2.6265% (0.20 1.00 0.02 0.02) = 0.013% HB2 GLU- 14 - QG1 VAL 107 21.43 +/- 1.07 0.022% * 9.6374% (0.73 1.00 0.02 0.02) = 0.010% HG2 MET 11 - QG1 VAL 107 26.86 +/- 2.64 0.007% * 10.1428% (0.76 1.00 0.02 0.02) = 0.004% Distance limit 3.21 A violated in 20 structures by 1.98 A, eliminated. Peak unassigned. Peak 3186 (4.14, 1.09, 63.87 ppm): 8 chemical-shift based assignments, quality = 0.898, support = 0.454, residual support = 5.47: HA LEU 115 - QG1 VAL 107 1.71 +/- 0.07 98.860% * 28.5035% (0.90 0.44 5.47) = 97.417% kept HA GLU- 114 - QG1 VAL 107 3.66 +/- 0.23 1.138% * 65.6613% (0.92 0.98 5.37) = 2.583% kept HA1 GLY 101 - QG1 VAL 107 14.37 +/- 0.71 0.000% * 1.4331% (0.99 0.02 0.02) = 0.000% HA ARG+ 54 - QG1 VAL 107 12.70 +/- 0.35 0.001% * 0.4932% (0.34 0.02 0.02) = 0.000% HA ALA 34 - QG1 VAL 107 16.04 +/- 0.38 0.000% * 1.4172% (0.98 0.02 0.02) = 0.000% HA ALA 124 - QG1 VAL 107 13.44 +/- 0.50 0.000% * 0.3605% (0.25 0.02 0.02) = 0.000% HA ASN 28 - QG1 VAL 107 17.19 +/- 0.45 0.000% * 1.2542% (0.87 0.02 0.02) = 0.000% HA THR 26 - QG1 VAL 107 19.88 +/- 0.35 0.000% * 0.8770% (0.61 0.02 0.02) = 0.000% Distance limit 3.17 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 2.21 +/- 0.08 99.808% * 99.4123% (0.45 10.00 3.63 55.05) = 100.000% kept HA LYS+ 111 - QG1 VAL 107 6.36 +/- 0.42 0.184% * 0.0756% (0.34 1.00 0.02 0.02) = 0.000% HA PRO 52 - QG1 VAL 107 11.52 +/- 0.68 0.005% * 0.1923% (0.87 1.00 0.02 0.02) = 0.000% HA ALA 91 - QG1 VAL 107 13.55 +/- 0.32 0.002% * 0.1345% (0.61 1.00 0.02 0.02) = 0.000% HA TRP 27 - QG1 VAL 107 16.00 +/- 0.35 0.001% * 0.1852% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.80 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 = 0.486, support = 0.02, residual support = 2.24: QD PHE 59 - QG1 VAL 107 3.67 +/- 0.25 99.944% * 17.5479% (0.49 0.02 2.24) = 99.907% kept HH2 TRP 49 - QG1 VAL 107 15.08 +/- 0.81 0.024% * 34.7918% (0.97 0.02 0.02) = 0.047% HE21 GLN 30 - QG1 VAL 107 15.86 +/- 1.19 0.018% * 30.1124% (0.84 0.02 0.02) = 0.030% HD1 TRP 27 - QG1 VAL 107 16.13 +/- 0.50 0.015% * 17.5479% (0.49 0.02 0.02) = 0.015% Distance limit 3.07 A violated in 10 structures by 0.60 A, eliminated. Peak unassigned. Peak 3189 (7.02, 1.15, 62.58 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 3.86, residual support = 45.6: QD PHE 95 - QG2 VAL 107 1.86 +/- 0.07 99.986% * 99.4885% (0.95 3.86 45.63) = 100.000% kept HN ALA 47 - QG2 VAL 107 10.40 +/- 0.43 0.003% * 0.4161% (0.76 0.02 0.02) = 0.000% QE PHE 72 - QG2 VAL 107 8.78 +/- 0.82 0.011% * 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 = 1.87, residual support = 5.47: HN LEU 115 - QG2 VAL 107 2.93 +/- 0.19 97.897% * 98.6167% (0.90 1.87 5.47) = 99.989% kept HN PHE 97 - QG2 VAL 107 7.14 +/- 0.16 0.510% * 1.0559% (0.90 0.02 2.46) = 0.006% HN ASP- 113 - QG2 VAL 107 5.89 +/- 0.28 1.592% * 0.3274% (0.28 0.02 0.02) = 0.005% Distance limit 3.73 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 3.34 +/- 0.04 99.543% * 99.1884% (0.57 2.97 9.35) = 99.996% kept HN VAL 43 - QG2 VAL 107 8.23 +/- 0.24 0.457% * 0.8116% (0.69 0.02 0.02) = 0.004% Distance limit 3.31 A violated in 0 structures by 0.04 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 3.11 +/- 0.11 99.989% * 99.4306% (0.99 3.52 55.05) = 100.000% kept HN GLY 51 - QG1 VAL 107 14.29 +/- 0.53 0.011% * 0.5694% (1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.01 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 8.26 +/- 0.23 100.000% *100.0000% (0.69 0.02 0.02) = 100.000% kept Distance limit 3.37 A violated in 20 structures by 4.89 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 = 6.32: O HN ALA 110 - HA2 GLY 109 3.54 +/- 0.13 99.872% * 99.1764% (0.99 2.35 6.32) = 99.999% kept HN PHE 45 - HA2 GLY 109 10.77 +/- 0.31 0.128% * 0.8236% (0.97 0.02 0.02) = 0.001% Distance limit 3.38 A violated in 0 structures by 0.18 A, kept. Peak 3195 (8.62, 3.67, 43.34 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 2.2, residual support = 9.29: O HN GLY 109 - HA2 GLY 109 2.90 +/- 0.14 99.979% * 96.3960% (0.53 2.20 9.29) = 100.000% kept HN GLN 90 - HA2 GLY 109 12.34 +/- 0.87 0.019% * 1.5721% (0.95 0.02 0.02) = 0.000% HN ILE 103 - HA2 GLY 109 18.64 +/- 0.45 0.001% * 1.6619% (1.00 0.02 0.02) = 0.000% HN SER 82 - HA2 GLY 109 20.70 +/- 0.73 0.001% * 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 2.91 +/- 0.48 99.913% * 99.3590% (0.57 3.76 60.33) = 99.999% kept HN VAL 43 - HB VAL 108 10.65 +/- 0.82 0.087% * 0.6410% (0.69 0.02 0.02) = 0.001% Distance limit 3.09 A violated in 0 structures by 0.15 A, kept. Peak 3197 (8.63, 0.89, 21.81 ppm): 5 chemical-shift based assignments, quality = 0.135, support = 3.09, residual support = 7.74: HN GLY 109 - QG1 VAL 108 2.33 +/- 0.19 99.922% * 89.7984% (0.14 3.09 7.74) = 99.997% kept HN GLN 90 - QG1 VAL 108 8.01 +/- 0.59 0.072% * 3.7235% (0.87 0.02 0.02) = 0.003% HN ILE 103 - QG1 VAL 108 12.96 +/- 0.40 0.004% * 2.9486% (0.69 0.02 0.02) = 0.000% HN SER 82 - QG1 VAL 108 14.68 +/- 0.62 0.002% * 2.9486% (0.69 0.02 0.02) = 0.000% HN GLY 16 - QG1 VAL 108 21.46 +/- 0.84 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 3.62 +/- 0.05 99.804% * 99.4251% (0.57 4.20 60.33) = 99.999% kept HN VAL 43 - QG1 VAL 108 10.30 +/- 0.33 0.196% * 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 2.56 +/- 0.58 99.789% * 99.3590% (0.57 3.76 60.33) = 99.999% kept HN VAL 43 - QG2 VAL 108 8.54 +/- 0.71 0.211% * 0.6410% (0.69 0.02 0.02) = 0.001% 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 = 0.793, support = 0.02, residual support = 0.02: HN SER 117 - QG2 VAL 108 10.27 +/- 0.42 87.151% * 32.6470% (0.80 0.02 0.02) = 88.231% kept HN SER 82 - QG2 VAL 108 14.85 +/- 1.02 11.114% * 28.0060% (0.69 0.02 0.02) = 9.652% kept HN GLY 16 - QG2 VAL 108 20.03 +/- 1.02 1.735% * 39.3470% (0.97 0.02 0.02) = 2.117% kept Distance limit 4.17 A violated in 20 structures by 5.86 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 15.00 +/- 0.49 100.000% *100.0000% (0.76 0.02 0.02) = 100.000% kept Distance limit 3.74 A violated in 20 structures by 11.26 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 = 0.564: HA LYS+ 106 - QG2 VAL 108 4.61 +/- 0.11 100.000% *100.0000% (0.28 0.02 0.56) = 100.000% kept Distance limit 3.89 A violated in 16 structures by 0.72 A, eliminated. Peak unassigned. Peak 3203 (1.35, 1.53, 33.52 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 6.2, residual support = 314.2: O HG2 LYS+ 111 - HB3 LYS+ 111 2.29 +/- 0.01 99.762% * 94.7032% (0.69 1.00 6.20 314.18) = 100.000% kept HB3 PRO 93 - HB3 LYS+ 111 8.52 +/- 0.69 0.043% * 0.3563% (0.80 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB3 LYS+ 111 6.56 +/- 0.05 0.179% * 0.0779% (0.18 1.00 0.02 24.84) = 0.000% T HG3 LYS+ 106 - HB3 LYS+ 111 11.21 +/- 0.57 0.008% * 1.1094% (0.25 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 111 13.03 +/- 1.12 0.003% * 0.4439% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LYS+ 111 13.83 +/- 0.44 0.002% * 0.4294% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB3 LYS+ 111 15.45 +/- 0.69 0.001% * 0.3716% (0.84 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB3 LYS+ 111 16.32 +/- 0.61 0.001% * 0.4107% (0.92 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 111 18.22 +/- 0.67 0.000% * 0.4361% (0.98 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB3 LYS+ 111 21.91 +/- 1.46 0.000% * 0.6021% (0.14 10.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LYS+ 111 20.98 +/- 1.53 0.000% * 0.3990% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 LYS+ 111 23.91 +/- 1.12 0.000% * 0.3400% (0.76 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 LYS+ 111 21.58 +/- 0.60 0.000% * 0.1829% (0.41 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 LYS+ 111 28.42 +/- 0.60 0.000% * 0.1373% (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 = 0.755, support = 0.0198, residual support = 0.0198: QG2 VAL 107 - HB3 LYS+ 111 3.52 +/- 0.20 97.643% * 9.7880% (0.76 1.00 0.02 0.02) = 98.806% kept HB3 LYS+ 112 - HB3 LYS+ 111 7.29 +/- 0.12 1.311% * 3.9531% (0.31 1.00 0.02 24.84) = 0.536% QG2 THR 94 - HB3 LYS+ 111 7.69 +/- 0.61 0.986% * 3.5610% (0.28 1.00 0.02 0.02) = 0.363% T HG2 LYS+ 121 - HB3 LYS+ 111 13.23 +/- 1.05 0.039% * 67.3841% (0.53 10.00 0.02 0.02) = 0.273% HG13 ILE 103 - HB3 LYS+ 111 15.13 +/- 0.79 0.016% * 12.7793% (1.00 1.00 0.02 0.02) = 0.022% QB ALA 20 - HB3 LYS+ 111 18.86 +/- 0.59 0.004% * 2.5346% (0.20 1.00 0.02 0.02) = 0.001% Distance limit 3.03 A violated in 8 structures by 0.49 A, eliminated. Peak unassigned. Peak 3205 (4.53, 1.53, 33.52 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 6.62, residual support = 314.2: O HA LYS+ 111 - HB3 LYS+ 111 3.00 +/- 0.01 98.050% * 99.7996% (0.97 6.62 314.18) = 99.999% kept HA VAL 108 - HB3 LYS+ 111 5.85 +/- 0.31 1.894% * 0.0482% (0.15 0.02 0.02) = 0.001% HA PRO 52 - HB3 LYS+ 111 10.60 +/- 0.82 0.056% * 0.1522% (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 = 5.17, residual support = 314.2: O HN LYS+ 111 - HB3 LYS+ 111 2.30 +/- 0.11 99.981% * 98.7831% (0.73 5.17 314.18) = 100.000% kept HN ILE 56 - HB3 LYS+ 111 9.98 +/- 0.42 0.017% * 0.1794% (0.34 0.02 2.30) = 0.000% HN LEU 63 - HB3 LYS+ 111 14.18 +/- 0.35 0.002% * 0.1311% (0.25 0.02 0.02) = 0.000% HN ALA 84 - HB3 LYS+ 111 19.89 +/- 0.81 0.000% * 0.3818% (0.73 0.02 0.02) = 0.000% HE21 GLN 32 - HB3 LYS+ 111 30.59 +/- 1.73 0.000% * 0.5246% (1.00 0.02 0.02) = 0.000% Distance limit 3.33 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 = 314.2: O HN LYS+ 111 - HB2 LYS+ 111 3.49 +/- 0.18 99.120% * 98.7852% (1.00 7.06 314.18) = 99.999% kept HN ILE 56 - HB2 LYS+ 111 10.47 +/- 0.37 0.145% * 0.2343% (0.84 0.02 2.30) = 0.000% HE21 GLN 32 - HG3 GLN 30 9.83 +/- 1.40 0.308% * 0.0409% (0.15 0.02 1.69) = 0.000% HN LEU 63 - HB2 LYS+ 111 14.66 +/- 0.34 0.019% * 0.2037% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HG3 GLN 30 9.07 +/- 0.76 0.379% * 0.0087% (0.03 0.02 7.59) = 0.000% HN ALA 84 - HG3 GLN 30 15.71 +/- 1.20 0.014% * 0.0562% (0.20 0.02 0.02) = 0.000% HN ALA 84 - HB2 LYS+ 111 21.54 +/- 0.86 0.002% * 0.2798% (1.00 0.02 0.02) = 0.000% HN LEU 63 - HG3 GLN 30 16.59 +/- 1.03 0.010% * 0.0409% (0.15 0.02 0.02) = 0.000% HN ILE 56 - HG3 GLN 30 21.82 +/- 1.24 0.002% * 0.0471% (0.17 0.02 0.02) = 0.000% HN LYS+ 111 - HG3 GLN 30 23.60 +/- 1.21 0.001% * 0.0562% (0.20 0.02 0.02) = 0.000% HE21 GLN 32 - HB2 LYS+ 111 32.00 +/- 1.71 0.000% * 0.2037% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 LYS+ 111 25.71 +/- 0.77 0.001% * 0.0433% (0.15 0.02 0.02) = 0.000% Distance limit 3.83 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 = 6.51, residual support = 314.2: HN LYS+ 111 - HG2 LYS+ 111 3.82 +/- 0.22 99.758% * 94.2733% (0.18 6.51 314.18) = 99.998% kept HN ILE 56 - HG2 LYS+ 111 11.12 +/- 0.55 0.178% * 0.8045% (0.49 0.02 2.30) = 0.002% HN LEU 63 - HG2 LYS+ 111 16.31 +/- 0.48 0.019% * 1.0024% (0.61 0.02 0.02) = 0.000% QE PHE 60 - HG2 LYS+ 111 15.45 +/- 1.67 0.035% * 0.5101% (0.31 0.02 0.02) = 0.000% HZ2 TRP 87 - HG2 LYS+ 111 20.02 +/- 1.15 0.005% * 1.4822% (0.90 0.02 0.02) = 0.000% HD21 ASN 28 - HG2 LYS+ 111 25.21 +/- 0.80 0.001% * 1.6381% (0.99 0.02 0.02) = 0.000% HN ALA 84 - HG2 LYS+ 111 20.35 +/- 0.87 0.005% * 0.2894% (0.18 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 1 structures by 0.08 A, kept. Peak 3209 (7.59, 1.22, 24.92 ppm): 14 chemical-shift based assignments, quality = 0.647, support = 6.56, residual support = 314.2: HN LYS+ 111 - HG3 LYS+ 111 3.34 +/- 0.26 99.404% * 98.0238% (0.65 6.56 314.18) = 99.999% kept HN ILE 56 - HG3 LYS+ 111 9.77 +/- 0.57 0.177% * 0.4460% (0.97 0.02 2.30) = 0.001% HN LEU 63 - HG2 LYS+ 74 11.07 +/- 1.38 0.160% * 0.0493% (0.11 0.02 0.02) = 0.000% HN LEU 63 - HG3 LYS+ 111 15.87 +/- 0.51 0.012% * 0.4611% (1.00 0.02 0.02) = 0.000% HN ILE 56 - HG2 LYS+ 74 10.91 +/- 0.93 0.111% * 0.0477% (0.10 0.02 0.02) = 0.000% HN ALA 84 - HG2 LYS+ 74 12.10 +/- 0.95 0.050% * 0.0320% (0.07 0.02 0.02) = 0.000% HD21 ASN 28 - HG2 LYS+ 74 13.54 +/- 0.63 0.027% * 0.0280% (0.06 0.02 0.02) = 0.000% HZ2 TRP 87 - HG2 LYS+ 74 12.90 +/- 0.67 0.035% * 0.0185% (0.04 0.02 0.02) = 0.000% HN ALA 84 - HG3 LYS+ 111 20.39 +/- 0.85 0.002% * 0.2990% (0.65 0.02 0.02) = 0.000% HN LYS+ 111 - HG2 LYS+ 74 14.47 +/- 0.93 0.018% * 0.0320% (0.07 0.02 0.02) = 0.000% HZ2 TRP 87 - HG3 LYS+ 111 20.51 +/- 1.04 0.002% * 0.1735% (0.38 0.02 0.02) = 0.000% HD21 ASN 28 - HG3 LYS+ 111 25.46 +/- 0.71 0.001% * 0.2617% (0.57 0.02 0.02) = 0.000% HE21 GLN 32 - HG2 LYS+ 74 20.23 +/- 1.11 0.003% * 0.0123% (0.03 0.02 0.02) = 0.000% HE21 GLN 32 - HG3 LYS+ 111 32.48 +/- 1.73 0.000% * 0.1152% (0.25 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.01 A, kept. Peak 3210 (8.52, 1.22, 24.92 ppm): 4 chemical-shift based assignments, quality = 0.0856, support = 5.66, residual support = 27.7: HN VAL 75 - HG2 LYS+ 74 3.04 +/- 0.68 99.788% * 92.7378% (0.09 5.66 27.66) = 99.999% kept HN ASP- 78 - HG2 LYS+ 74 8.94 +/- 1.24 0.203% * 0.4053% (0.11 0.02 0.02) = 0.001% HN VAL 75 - HG3 LYS+ 111 17.24 +/- 0.42 0.006% * 3.0641% (0.80 0.02 0.02) = 0.000% HN ASP- 78 - HG3 LYS+ 111 19.15 +/- 0.71 0.003% * 3.7928% (0.99 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.07 A, kept. Peak 3211 (1.99, 3.46, 61.33 ppm): 11 chemical-shift based assignments, quality = 0.757, support = 0.827, residual support = 2.5: T HB2 LEU 115 - HA LYS+ 112 2.90 +/- 0.60 91.905% * 80.4308% (0.76 10.00 0.75 2.24) = 98.844% kept HB2 LYS+ 111 - HA LYS+ 112 5.18 +/- 0.25 4.690% * 18.2878% (0.18 1.00 7.44 24.84) = 1.147% kept QB GLU- 114 - HA LYS+ 112 5.79 +/- 0.47 2.919% * 0.2038% (0.73 1.00 0.02 0.02) = 0.008% HG3 PRO 58 - HA LYS+ 112 7.77 +/- 0.64 0.470% * 0.2247% (0.80 1.00 0.02 0.02) = 0.001% HG2 PRO 68 - HA LYS+ 112 19.25 +/- 2.20 0.003% * 0.2434% (0.87 1.00 0.02 0.02) = 0.000% HB2 LEU 67 - HA LYS+ 112 16.99 +/- 1.27 0.004% * 0.1053% (0.38 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA LYS+ 112 16.30 +/- 0.83 0.005% * 0.0492% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA LYS+ 112 20.66 +/- 0.59 0.001% * 0.2247% (0.80 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA LYS+ 112 19.89 +/- 0.79 0.001% * 0.0625% (0.22 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA LYS+ 112 22.39 +/- 0.83 0.001% * 0.0625% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LYS+ 112 30.10 +/- 0.64 0.000% * 0.1053% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.07 A, kept. Peak 3212 (0.80, 3.46, 61.33 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 1.82, residual support = 8.56: T QD1 ILE 56 - HA LYS+ 112 3.11 +/- 0.27 99.937% * 99.7139% (0.84 10.00 1.82 8.56) = 100.000% kept HG3 LYS+ 121 - HA LYS+ 112 13.36 +/- 0.95 0.019% * 0.1212% (0.92 1.00 0.02 0.02) = 0.000% QD2 LEU 123 - HA LYS+ 112 12.08 +/- 0.57 0.035% * 0.0365% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 73 - HA LYS+ 112 15.43 +/- 1.09 0.008% * 0.0744% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA LYS+ 112 22.82 +/- 0.91 0.001% * 0.0540% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 1 structures by 0.08 A, kept. Peak 3213 (7.32, 3.46, 61.33 ppm): 6 chemical-shift based assignments, quality = 0.944, support = 1.51, residual support = 2.58: QD PHE 55 - HA LYS+ 112 4.18 +/- 0.34 81.636% * 96.5555% (0.95 1.51 2.59) = 99.822% kept QE PHE 95 - HA LYS+ 112 5.50 +/- 0.36 18.325% * 0.7652% (0.57 0.02 0.02) = 0.178% HN LEU 67 - HA LYS+ 112 15.84 +/- 0.50 0.029% * 0.2675% (0.20 0.02 0.02) = 0.000% HE3 TRP 27 - HA LYS+ 112 20.92 +/- 0.61 0.006% * 1.3249% (0.98 0.02 0.02) = 0.000% HN THR 23 - HA LYS+ 112 24.38 +/- 0.78 0.002% * 0.7111% (0.53 0.02 0.02) = 0.000% HN LYS+ 81 - HA LYS+ 112 24.56 +/- 0.64 0.002% * 0.3758% (0.28 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 8 structures by 0.61 A, eliminated. Peak unassigned. Peak 3214 (8.48, 3.46, 61.33 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 5.73, residual support = 235.8: O HN LYS+ 112 - HA LYS+ 112 2.78 +/- 0.03 99.990% * 99.0304% (0.92 5.73 235.75) = 100.000% kept HN THR 46 - HA LYS+ 112 15.47 +/- 0.58 0.003% * 0.1677% (0.45 0.02 0.02) = 0.000% HN MET 92 - HA LYS+ 112 14.54 +/- 0.60 0.005% * 0.1040% (0.28 0.02 0.02) = 0.000% HN LYS+ 74 - HA LYS+ 112 18.25 +/- 0.66 0.001% * 0.3245% (0.87 0.02 0.02) = 0.000% HN MET 11 - HA LYS+ 112 34.89 +/- 4.00 0.000% * 0.3733% (1.00 0.02 0.02) = 0.000% Distance limit 3.14 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 = 6.24, residual support = 235.8: HN LYS+ 112 - HG2 LYS+ 112 3.52 +/- 0.35 99.987% * 98.9791% (0.41 6.24 235.75) = 100.000% kept HN VAL 75 - HG2 LYS+ 112 16.74 +/- 1.37 0.009% * 0.2383% (0.31 0.02 0.02) = 0.000% HN ASP- 78 - HG2 LYS+ 112 20.12 +/- 1.43 0.003% * 0.5900% (0.76 0.02 0.02) = 0.000% HN MET 11 - HG2 LYS+ 112 34.99 +/- 4.04 0.000% * 0.1925% (0.25 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.06 A, kept. Peak 3216 (7.27, 0.36, 25.56 ppm): 5 chemical-shift based assignments, quality = 0.623, support = 0.0198, residual support = 0.0198: HN PHE 59 - HG2 LYS+ 112 6.63 +/- 1.21 76.932% * 17.7173% (0.53 0.02 0.02) = 68.091% kept QE PHE 59 - HG2 LYS+ 112 8.48 +/- 1.11 18.583% * 30.2011% (0.90 0.02 0.02) = 28.037% kept QD PHE 60 - HG2 LYS+ 112 11.02 +/- 1.33 3.824% * 15.0977% (0.45 0.02 0.02) = 2.884% kept HN LYS+ 66 - HG2 LYS+ 112 15.12 +/- 0.82 0.630% * 31.0863% (0.92 0.02 0.02) = 0.979% HN LYS+ 81 - HG2 LYS+ 112 24.99 +/- 1.54 0.030% * 5.8976% (0.18 0.02 0.02) = 0.009% Distance limit 3.96 A violated in 20 structures by 2.36 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 = 235.7: O T QE LYS+ 112 - HG2 LYS+ 112 2.42 +/- 0.36 99.968% * 93.9398% (0.20 10.00 4.62 235.75) = 99.998% kept T HB3 ASP- 62 - HG2 LYS+ 112 9.73 +/- 0.86 0.030% * 4.7049% (0.99 10.00 0.02 0.02) = 0.002% HG3 MET 96 - HG2 LYS+ 112 17.71 +/- 1.34 0.001% * 0.3261% (0.69 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HG2 LYS+ 112 15.92 +/- 1.56 0.001% * 0.0939% (0.20 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HG2 LYS+ 112 25.10 +/- 1.52 0.000% * 0.3965% (0.84 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HG2 LYS+ 112 30.86 +/- 1.61 0.000% * 0.3261% (0.69 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HG2 LYS+ 112 31.01 +/- 1.83 0.000% * 0.2128% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.69 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 = 235.7: O T QE LYS+ 112 - HG3 LYS+ 112 2.60 +/- 0.35 99.964% * 93.9398% (0.20 10.00 4.65 235.75) = 99.998% kept T HB3 ASP- 62 - HG3 LYS+ 112 10.16 +/- 0.94 0.033% * 4.7049% (0.99 10.00 0.02 0.02) = 0.002% HG3 MET 96 - HG3 LYS+ 112 18.52 +/- 0.69 0.001% * 0.3261% (0.69 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HG3 LYS+ 112 16.43 +/- 0.98 0.002% * 0.0939% (0.20 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HG3 LYS+ 112 25.72 +/- 0.91 0.000% * 0.3965% (0.84 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HG3 LYS+ 112 31.56 +/- 1.10 0.000% * 0.3261% (0.69 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HG3 LYS+ 112 31.82 +/- 1.53 0.000% * 0.2128% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.84 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 = 0.293, support = 0.0199, residual support = 0.0199: QE PHE 95 - HG3 LYS+ 112 7.16 +/- 0.77 98.762% * 6.9459% (0.28 0.02 0.02) = 96.510% kept HD1 TRP 49 - HG3 LYS+ 112 19.16 +/- 2.03 0.447% * 24.1093% (0.97 0.02 0.02) = 1.517% kept HN LEU 67 - HG3 LYS+ 112 17.10 +/- 0.86 0.596% * 17.1603% (0.69 0.02 0.02) = 1.440% kept HD2 HIS 22 - HG3 LYS+ 112 22.73 +/- 1.66 0.118% * 24.9820% (1.00 0.02 0.02) = 0.413% HD21 ASN 35 - HG3 LYS+ 112 29.76 +/- 1.58 0.023% * 19.0919% (0.76 0.02 0.02) = 0.061% HN THR 23 - HG3 LYS+ 112 25.38 +/- 1.07 0.054% * 7.7106% (0.31 0.02 0.02) = 0.059% Distance limit 4.09 A violated in 20 structures by 3.05 A, eliminated. Peak unassigned. Peak 3220 (8.51, 1.05, 25.56 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 5.96, residual support = 235.8: HN LYS+ 112 - HG3 LYS+ 112 3.61 +/- 0.20 99.988% * 98.9324% (0.41 5.96 235.75) = 100.000% kept HN VAL 75 - HG3 LYS+ 112 17.31 +/- 0.95 0.009% * 0.2492% (0.31 0.02 0.02) = 0.000% HN ASP- 78 - HG3 LYS+ 112 20.42 +/- 1.06 0.003% * 0.6171% (0.76 0.02 0.02) = 0.000% HN MET 11 - HG3 LYS+ 112 35.50 +/- 4.07 0.000% * 0.2013% (0.25 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 1 structures by 0.17 A, kept. Peak 3221 (2.45, 1.20, 29.98 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 3.65, residual support = 235.7: O QE LYS+ 112 - HD2 LYS+ 112 2.40 +/- 0.13 99.963% * 78.2547% (0.20 1.00 3.65 235.75) = 99.999% kept HB3 ASP- 62 - HD2 LYS+ 112 9.32 +/- 0.92 0.036% * 2.1491% (0.99 1.00 0.02 0.02) = 0.001% T HG3 MET 96 - HD2 LYS+ 112 19.34 +/- 0.62 0.000% * 14.8944% (0.69 10.00 0.02 0.02) = 0.000% HB3 PHE 45 - HD2 LYS+ 112 17.90 +/- 0.99 0.001% * 0.4291% (0.20 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HD2 LYS+ 112 27.10 +/- 0.88 0.000% * 1.8111% (0.84 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HD2 LYS+ 112 32.17 +/- 1.06 0.000% * 1.4894% (0.69 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HD2 LYS+ 112 31.86 +/- 1.68 0.000% * 0.9721% (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 = 235.8: O HG2 LYS+ 112 - HD3 LYS+ 112 2.65 +/- 0.20 99.986% * 99.2484% (0.85 5.70 235.75) = 100.000% kept QG1 VAL 42 - HD3 LYS+ 112 12.60 +/- 0.88 0.010% * 0.3846% (0.94 0.02 0.02) = 0.000% QB ALA 47 - HD3 LYS+ 112 15.28 +/- 1.06 0.004% * 0.3670% (0.89 0.02 0.02) = 0.000% Distance limit 3.30 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 = 235.7: O QE LYS+ 112 - HD3 LYS+ 112 2.39 +/- 0.13 99.957% * 89.4571% (0.19 3.30 235.75) = 99.999% kept HB3 ASP- 62 - HD3 LYS+ 112 9.14 +/- 1.11 0.042% * 2.7167% (0.94 0.02 0.02) = 0.001% HG3 MET 96 - HD3 LYS+ 112 18.66 +/- 1.06 0.000% * 1.8828% (0.65 0.02 0.02) = 0.000% HB3 PHE 45 - HD3 LYS+ 112 17.61 +/- 0.98 0.001% * 0.5424% (0.19 0.02 0.02) = 0.000% HB3 ASP- 86 - HD3 LYS+ 112 26.63 +/- 1.07 0.000% * 2.2894% (0.79 0.02 0.02) = 0.000% HG2 GLU- 29 - HD3 LYS+ 112 31.75 +/- 1.27 0.000% * 1.8828% (0.65 0.02 0.02) = 0.000% HG2 GLU- 36 - HD3 LYS+ 112 31.28 +/- 1.79 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 = 235.8: O T HG2 LYS+ 112 - QE LYS+ 112 2.42 +/- 0.36 99.859% * 99.5374% (0.75 10.00 4.62 235.75) = 100.000% kept T HG2 LYS+ 112 - HB3 ASP- 62 9.73 +/- 0.86 0.030% * 0.2037% (0.15 10.00 0.02 0.02) = 0.000% QG1 VAL 42 - QE LYS+ 112 10.04 +/- 0.46 0.029% * 0.1100% (0.83 1.00 0.02 0.02) = 0.000% QG1 VAL 42 - HB3 ASP- 62 8.87 +/- 0.45 0.072% * 0.0225% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 47 - QE LYS+ 112 12.39 +/- 1.03 0.009% * 0.1050% (0.79 1.00 0.02 0.02) = 0.000% QB ALA 47 - HB3 ASP- 62 15.88 +/- 0.82 0.002% * 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 = 8.56: QD1 ILE 56 - QE LYS+ 112 3.16 +/- 0.63 97.770% * 88.7692% (0.44 1.45 8.56) = 99.992% kept QG2 VAL 18 - HB3 ASP- 62 7.19 +/- 0.57 1.082% * 0.1953% (0.07 0.02 0.02) = 0.002% QD1 ILE 56 - HB3 ASP- 62 7.61 +/- 0.35 0.748% * 0.2500% (0.09 0.02 0.02) = 0.002% QG2 VAL 18 - QE LYS+ 112 10.38 +/- 0.66 0.125% * 0.9546% (0.34 0.02 0.02) = 0.001% QG2 THR 46 - QE LYS+ 112 11.12 +/- 0.86 0.082% * 0.7167% (0.26 0.02 0.02) = 0.001% QD2 LEU 73 - QE LYS+ 112 13.46 +/- 0.89 0.025% * 1.8593% (0.67 0.02 0.02) = 0.001% QG1 VAL 43 - QE LYS+ 112 13.62 +/- 0.47 0.022% * 1.5021% (0.54 0.02 0.02) = 0.000% QD2 LEU 73 - HB3 ASP- 62 11.85 +/- 0.52 0.054% * 0.3804% (0.14 0.02 0.02) = 0.000% QG1 VAL 41 - QE LYS+ 112 16.40 +/- 0.42 0.008% * 1.9395% (0.70 0.02 0.02) = 0.000% QG2 THR 46 - HB3 ASP- 62 12.30 +/- 0.61 0.048% * 0.1466% (0.05 0.02 0.02) = 0.000% QG1 VAL 43 - HB3 ASP- 62 13.71 +/- 0.41 0.023% * 0.3073% (0.11 0.02 0.02) = 0.000% HG LEU 31 - QE LYS+ 112 20.65 +/- 0.87 0.002% * 2.1435% (0.77 0.02 0.02) = 0.000% QG1 VAL 41 - HB3 ASP- 62 15.87 +/- 0.40 0.009% * 0.3968% (0.14 0.02 0.02) = 0.000% HG LEU 31 - HB3 ASP- 62 20.30 +/- 1.01 0.002% * 0.4386% (0.16 0.02 0.02) = 0.000% Distance limit 3.59 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 = 235.7: O T HG3 LYS+ 112 - QE LYS+ 112 2.60 +/- 0.35 97.822% * 99.5398% (0.81 10.00 4.65 235.75) = 99.999% kept HG LEU 63 - HB3 ASP- 62 5.57 +/- 0.94 1.968% * 0.0189% (0.15 1.00 0.02 42.54) = 0.000% HG LEU 63 - QE LYS+ 112 8.31 +/- 1.03 0.140% * 0.0925% (0.75 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 112 - HB3 ASP- 62 10.16 +/- 0.94 0.032% * 0.2037% (0.16 10.00 0.02 0.02) = 0.000% QG2 VAL 108 - QE LYS+ 112 10.59 +/- 0.52 0.027% * 0.0257% (0.21 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - QE LYS+ 112 20.44 +/- 0.86 0.001% * 0.0788% (0.64 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - QE LYS+ 112 15.94 +/- 0.54 0.002% * 0.0159% (0.13 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HB3 ASP- 62 14.49 +/- 0.53 0.004% * 0.0053% (0.04 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB3 ASP- 62 21.54 +/- 0.62 0.000% * 0.0161% (0.13 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HB3 ASP- 62 16.72 +/- 0.51 0.002% * 0.0033% (0.03 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 = 0.501, support = 0.0199, residual support = 0.0199: T QG2 VAL 107 - QE LYS+ 112 5.92 +/- 0.38 48.242% * 59.7816% (0.51 10.00 0.02 0.02) = 94.497% kept HG13 ILE 119 - QE LYS+ 112 7.05 +/- 0.59 18.850% * 6.3761% (0.54 1.00 0.02 0.02) = 3.938% kept HG13 ILE 119 - HB3 ASP- 62 6.53 +/- 0.69 28.620% * 1.3045% (0.11 1.00 0.02 0.02) = 1.223% kept QG2 VAL 107 - HB3 ASP- 62 9.40 +/- 0.40 2.941% * 1.2231% (0.10 1.00 0.02 0.02) = 0.118% HG2 LYS+ 121 - QE LYS+ 112 13.39 +/- 0.85 0.376% * 8.2327% (0.70 1.00 0.02 0.02) = 0.101% QB ALA 20 - QE LYS+ 112 14.59 +/- 0.70 0.235% * 9.8344% (0.83 1.00 0.02 0.02) = 0.076% QB ALA 20 - HB3 ASP- 62 13.18 +/- 0.68 0.437% * 2.0121% (0.17 1.00 0.02 0.02) = 0.029% HG2 LYS+ 121 - HB3 ASP- 62 15.42 +/- 0.69 0.153% * 1.6844% (0.14 1.00 0.02 0.02) = 0.008% HG13 ILE 103 - QE LYS+ 112 17.52 +/- 0.66 0.070% * 1.9506% (0.17 1.00 0.02 0.02) = 0.004% HB3 LEU 31 - QE LYS+ 112 21.95 +/- 1.00 0.019% * 5.9782% (0.51 1.00 0.02 0.02) = 0.004% HB3 LEU 31 - HB3 ASP- 62 21.63 +/- 1.02 0.021% * 1.2231% (0.10 1.00 0.02 0.02) = 0.001% HG13 ILE 103 - HB3 ASP- 62 19.57 +/- 0.83 0.036% * 0.3991% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 20 structures by 2.18 A, eliminated. Peak unassigned. Peak 3228 (7.33, 2.43, 41.54 ppm): 14 chemical-shift based assignments, quality = 0.723, support = 0.799, residual support = 2.58: QD PHE 55 - QE LYS+ 112 2.77 +/- 0.76 93.755% * 87.6912% (0.72 0.80 2.59) = 99.834% kept QE PHE 95 - QE LYS+ 112 5.31 +/- 0.53 5.369% * 2.4750% (0.82 0.02 0.02) = 0.161% QE PHE 95 - HB3 ASP- 62 7.78 +/- 0.37 0.419% * 0.5064% (0.17 0.02 0.02) = 0.003% HN LEU 67 - HB3 ASP- 62 7.97 +/- 0.34 0.316% * 0.3342% (0.11 0.02 0.02) = 0.001% QD PHE 55 - HB3 ASP- 62 9.34 +/- 0.99 0.103% * 0.4481% (0.15 0.02 0.02) = 0.001% HN LEU 67 - QE LYS+ 112 12.87 +/- 0.73 0.022% * 1.6334% (0.54 0.02 0.02) = 0.000% HE3 TRP 27 - QE LYS+ 112 18.69 +/- 0.69 0.002% * 2.0219% (0.67 0.02 0.02) = 0.000% HD1 TRP 49 - QE LYS+ 112 17.32 +/- 1.90 0.004% * 0.7793% (0.26 0.02 0.02) = 0.000% HN THR 23 - QE LYS+ 112 21.35 +/- 0.83 0.001% * 2.4368% (0.81 0.02 0.02) = 0.000% HD2 HIS 22 - QE LYS+ 112 18.88 +/- 1.51 0.002% * 0.4997% (0.17 0.02 0.02) = 0.000% HE3 TRP 27 - HB3 ASP- 62 18.43 +/- 0.60 0.002% * 0.4137% (0.14 0.02 0.02) = 0.000% HN THR 23 - HB3 ASP- 62 21.38 +/- 0.61 0.001% * 0.4986% (0.16 0.02 0.02) = 0.000% HD2 HIS 22 - HB3 ASP- 62 18.39 +/- 1.27 0.002% * 0.1022% (0.03 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 ASP- 62 22.00 +/- 1.87 0.001% * 0.1595% (0.05 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.03 A, kept. Peak 3230 (8.17, 2.68, 39.79 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 3.19, residual support = 19.9: HN GLU- 114 - QB ASP- 113 2.46 +/- 0.21 98.427% * 97.9451% (0.84 3.19 19.87) = 99.989% kept HN GLN 116 - QB ASP- 113 5.18 +/- 0.16 1.278% * 0.7205% (0.98 0.02 1.50) = 0.010% HN THR 118 - QB ASP- 113 6.72 +/- 0.26 0.289% * 0.5886% (0.80 0.02 0.02) = 0.002% HN PHE 60 - QB ASP- 113 12.67 +/- 0.29 0.006% * 0.4162% (0.57 0.02 0.02) = 0.000% HN LEU 71 - QB ASP- 113 20.07 +/- 0.55 0.000% * 0.3296% (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 = 3.19, residual support = 13.6: O HN ASP- 113 - QB ASP- 113 2.10 +/- 0.07 99.999% * 99.8883% (0.98 3.19 13.58) = 100.000% kept HN MET 92 - QB ASP- 113 15.06 +/- 1.08 0.001% * 0.1117% (0.18 0.02 0.02) = 0.000% Distance limit 3.41 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 = 0.407, support = 0.0198, residual support = 0.0198: T QG1 ILE 56 - HA ASP- 113 8.96 +/- 0.37 97.774% * 39.4133% (0.41 10.00 0.02 0.02) = 98.974% kept T HB3 LYS+ 99 - HA ASP- 113 20.64 +/- 0.77 0.679% * 50.4393% (0.53 10.00 0.02 0.02) = 0.880% HB ILE 89 - HA ASP- 113 21.79 +/- 0.69 0.489% * 8.8499% (0.92 1.00 0.02 0.02) = 0.111% HB VAL 43 - HA ASP- 113 19.12 +/- 0.33 1.057% * 1.2975% (0.14 1.00 0.02 0.02) = 0.035% Distance limit 3.56 A violated in 20 structures by 5.40 A, eliminated. Peak unassigned. Peak 3233 (8.17, 4.14, 59.59 ppm): 10 chemical-shift based assignments, quality = 0.76, support = 4.28, residual support = 47.6: O HN GLU- 114 - HA GLU- 114 2.83 +/- 0.03 55.615% * 25.8306% (0.84 3.66 38.59) = 73.159% kept O HN GLN 116 - HA LEU 115 3.62 +/- 0.02 12.692% * 28.7997% (0.45 7.55 102.73) = 18.615% kept HN GLN 116 - HA GLU- 114 4.58 +/- 0.21 3.241% * 25.5373% (0.98 3.08 0.34) = 4.216% kept HN THR 118 - HA GLU- 114 3.79 +/- 0.21 10.199% * 4.4980% (0.80 0.66 0.28) = 2.336% kept HN GLU- 114 - HA LEU 115 5.06 +/- 0.11 1.725% * 14.6165% (0.38 4.49 15.61) = 1.284% kept HN THR 118 - HA LEU 115 3.51 +/- 0.23 16.391% * 0.4672% (0.37 0.15 0.02) = 0.390% HN PHE 60 - HA LEU 115 7.88 +/- 0.35 0.125% * 0.0441% (0.26 0.02 0.02) = 0.000% HN PHE 60 - HA GLU- 114 12.54 +/- 0.31 0.007% * 0.0958% (0.57 0.02 0.02) = 0.000% HN LEU 71 - HA LEU 115 15.03 +/- 0.64 0.003% * 0.0349% (0.21 0.02 0.02) = 0.000% HN LEU 71 - HA GLU- 114 18.70 +/- 0.61 0.001% * 0.0759% (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 = 0.522, support = 7.06, residual support = 182.1: O HN LEU 115 - HA LEU 115 2.77 +/- 0.03 80.569% * 41.7028% (0.41 7.69 230.54) = 77.445% kept O HN LEU 115 - HA GLU- 114 3.60 +/- 0.03 16.913% * 57.8461% (0.90 4.91 15.61) = 22.551% kept HN ASP- 113 - HA GLU- 114 5.15 +/- 0.13 1.982% * 0.0731% (0.28 0.02 19.87) = 0.003% HN ASP- 113 - HA LEU 115 6.62 +/- 0.25 0.445% * 0.0336% (0.13 0.02 0.02) = 0.000% HN PHE 97 - HA LEU 115 8.96 +/- 0.32 0.073% * 0.1085% (0.41 0.02 0.02) = 0.000% HN PHE 97 - HA GLU- 114 11.36 +/- 0.34 0.017% * 0.2358% (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 = 0.803, support = 3.66, residual support = 37.4: O HN GLU- 114 - QB GLU- 114 2.52 +/- 0.31 94.434% * 39.2410% (0.81 3.68 38.59) = 96.851% kept HN GLN 116 - QB GLU- 114 5.06 +/- 0.32 1.726% * 52.8267% (0.95 4.22 0.34) = 2.383% kept HN THR 118 - QB GLU- 114 4.55 +/- 0.29 3.819% * 7.6731% (0.77 0.75 0.28) = 0.766% HN PHE 60 - QB GLU- 114 10.79 +/- 0.56 0.019% * 0.1447% (0.55 0.02 0.02) = 0.000% HN LEU 71 - QB GLU- 114 16.50 +/- 0.74 0.002% * 0.1146% (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 = 0.856, support = 4.76, residual support = 15.7: HN LEU 115 - QB GLU- 114 2.99 +/- 0.43 92.799% * 82.5256% (0.87 4.78 15.61) = 98.443% kept HN ASP- 113 - QB GLU- 114 4.83 +/- 0.40 7.067% * 17.1293% (0.27 3.20 19.87) = 1.556% kept HN PHE 97 - QB GLU- 114 9.16 +/- 0.60 0.134% * 0.3451% (0.87 0.02 0.02) = 0.001% Distance limit 3.22 A violated in 0 structures by 0.05 A, kept. Peak 3237 (8.17, 2.31, 37.32 ppm): 5 chemical-shift based assignments, quality = 0.836, support = 4.42, residual support = 37.9: HN GLU- 114 - QG GLU- 114 2.20 +/- 0.50 95.951% * 52.1252% (0.83 4.44 38.59) = 98.097% kept HN GLN 116 - QG GLU- 114 5.01 +/- 0.53 2.038% * 47.3640% (0.98 3.43 0.34) = 1.894% kept HN THR 118 - QG GLU- 114 5.37 +/- 0.59 1.986% * 0.2253% (0.80 0.02 0.28) = 0.009% HN PHE 60 - QG GLU- 114 10.77 +/- 1.10 0.024% * 0.1593% (0.56 0.02 0.02) = 0.000% HN LEU 71 - QG GLU- 114 17.26 +/- 1.01 0.001% * 0.1261% (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 = 15.6: HN LEU 115 - QG GLU- 114 2.84 +/- 0.89 99.875% * 98.4438% (0.45 5.42 15.61) = 100.000% kept HN PHE 97 - QG GLU- 114 10.03 +/- 0.73 0.124% * 0.3633% (0.45 0.02 0.02) = 0.000% HN ASN 35 - QG GLU- 114 22.51 +/- 0.79 0.001% * 0.4264% (0.52 0.02 0.02) = 0.000% HN ALA 12 - QG GLU- 114 31.34 +/- 2.40 0.000% * 0.7666% (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 = 0.435, residual support = 5.37: QG1 VAL 107 - QG GLU- 114 3.07 +/- 0.72 99.086% * 89.8559% (0.98 0.43 5.37) = 99.971% kept HD3 LYS+ 112 - QG GLU- 114 7.86 +/- 0.86 0.653% * 3.5224% (0.83 0.02 0.02) = 0.026% HG13 ILE 119 - QG GLU- 114 8.77 +/- 0.91 0.254% * 0.9389% (0.22 0.02 0.02) = 0.003% QG1 VAL 24 - QG GLU- 114 19.11 +/- 1.42 0.003% * 3.8928% (0.92 0.02 0.02) = 0.000% HB3 LEU 31 - QG GLU- 114 20.32 +/- 0.87 0.002% * 1.0515% (0.25 0.02 0.02) = 0.000% QG2 VAL 24 - QG GLU- 114 19.23 +/- 1.10 0.002% * 0.7385% (0.17 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 2 structures by 0.27 A, kept. Peak 3240 (1.14, 2.00, 29.90 ppm): 6 chemical-shift based assignments, quality = 0.585, support = 1.74, residual support = 5.37: T QG2 VAL 107 - QB GLU- 114 3.20 +/- 0.30 99.292% * 99.3804% (0.59 10.00 1.74 5.37) = 99.999% kept HG2 LYS+ 121 - QB GLU- 114 8.88 +/- 1.08 0.306% * 0.1576% (0.81 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - QB GLU- 114 8.32 +/- 0.74 0.356% * 0.1220% (0.62 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - QB GLU- 114 11.93 +/- 0.87 0.040% * 0.0373% (0.19 1.00 0.02 0.02) = 0.000% QB ALA 20 - QB GLU- 114 17.33 +/- 0.61 0.004% * 0.1882% (0.96 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QB GLU- 114 19.65 +/- 1.37 0.002% * 0.1144% (0.59 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 4 structures by 0.28 A, kept. Peak 3243 (4.12, 1.46, 42.01 ppm): 20 chemical-shift based assignments, quality = 0.923, support = 6.29, residual support = 230.5: O T HA LEU 115 - HB3 LEU 115 2.23 +/- 0.04 99.692% * 97.8960% (0.92 10.00 6.29 230.54) = 99.999% kept T HA GLU- 114 - HB3 LEU 115 6.44 +/- 0.16 0.177% * 0.4755% (0.45 10.00 0.02 15.61) = 0.001% T HA ARG+ 54 - HB3 LEU 115 11.51 +/- 0.70 0.006% * 0.8858% (0.84 10.00 0.02 0.02) = 0.000% HA ALA 34 - HB3 LEU 40 7.25 +/- 0.44 0.090% * 0.0100% (0.09 1.00 0.02 0.02) = 0.000% T HA LEU 115 - HB3 LEU 40 14.30 +/- 0.58 0.002% * 0.1149% (0.11 10.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB3 LEU 40 9.75 +/- 1.15 0.019% * 0.0075% (0.07 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB3 LEU 40 11.09 +/- 1.41 0.010% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB3 LEU 115 17.23 +/- 0.52 0.000% * 0.0770% (0.73 1.00 0.02 0.02) = 0.000% T HA GLU- 114 - HB3 LEU 40 17.17 +/- 0.60 0.000% * 0.0558% (0.05 10.00 0.02 0.02) = 0.000% HA ASN 28 - HB3 LEU 40 14.60 +/- 0.60 0.001% * 0.0118% (0.11 1.00 0.02 0.02) = 0.000% HA ALA 34 - HB3 LEU 115 20.36 +/- 0.63 0.000% * 0.0849% (0.80 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB3 LEU 115 19.91 +/- 1.29 0.000% * 0.0643% (0.61 1.00 0.02 0.02) = 0.000% HA ASN 28 - HB3 LEU 115 21.45 +/- 0.73 0.000% * 0.1003% (0.95 1.00 0.02 0.02) = 0.000% T HA THR 26 - HB3 LEU 40 17.80 +/- 0.83 0.000% * 0.0218% (0.02 10.00 0.02 0.02) = 0.000% T HA ARG+ 54 - HB3 LEU 40 23.15 +/- 1.07 0.000% * 0.1039% (0.10 10.00 0.02 0.02) = 0.000% HA GLU- 36 - HB3 LEU 40 12.90 +/- 0.20 0.003% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 LEU 115 20.38 +/- 0.69 0.000% * 0.0327% (0.31 1.00 0.02 0.02) = 0.000% HA THR 26 - HB3 LEU 115 23.62 +/- 0.56 0.000% * 0.0186% (0.18 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB3 LEU 115 26.62 +/- 0.70 0.000% * 0.0236% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 LEU 40 23.89 +/- 0.65 0.000% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.32 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 = 6.11, residual support = 230.5: O T QD1 LEU 115 - HB3 LEU 115 2.60 +/- 0.35 99.981% * 99.7570% (0.87 10.00 6.11 230.54) = 100.000% kept QG1 VAL 75 - HB3 LEU 115 12.66 +/- 0.98 0.010% * 0.1127% (0.98 1.00 0.02 0.02) = 0.000% T QD1 LEU 115 - HB3 LEU 40 14.55 +/- 0.55 0.004% * 0.1170% (0.10 10.00 0.02 0.02) = 0.000% QG1 VAL 75 - HB3 LEU 40 14.42 +/- 0.85 0.004% * 0.0132% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.19 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 = 7.31, residual support = 230.5: O T QD2 LEU 115 - HB3 LEU 115 2.50 +/- 0.29 93.196% * 98.9032% (0.45 10.00 7.31 230.54) = 99.995% kept QD1 LEU 63 - HB3 LEU 115 5.04 +/- 0.50 2.036% * 0.1766% (0.80 1.00 0.02 0.02) = 0.004% QD2 LEU 63 - HB3 LEU 115 6.57 +/- 0.70 0.480% * 0.2036% (0.92 1.00 0.02 0.02) = 0.001% QD1 LEU 104 - HB3 LEU 40 5.07 +/- 0.87 3.397% * 0.0058% (0.03 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 LEU 40 7.51 +/- 1.02 0.198% * 0.0239% (0.11 1.00 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 40 6.46 +/- 0.32 0.382% * 0.0097% (0.04 1.00 0.02 19.09) = 0.000% QD1 LEU 63 - HB3 LEU 40 8.09 +/- 0.64 0.107% * 0.0207% (0.09 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HB3 LEU 40 9.35 +/- 0.62 0.042% * 0.0207% (0.09 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 40 7.77 +/- 0.29 0.129% * 0.0058% (0.03 1.00 0.02 9.83) = 0.000% QD1 LEU 73 - HB3 LEU 115 13.95 +/- 0.65 0.004% * 0.1766% (0.80 1.00 0.02 0.02) = 0.000% T QD2 LEU 115 - HB3 LEU 40 12.72 +/- 0.69 0.006% * 0.1160% (0.05 10.00 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 115 13.65 +/- 0.66 0.005% * 0.0828% (0.38 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 LEU 115 12.81 +/- 0.63 0.008% * 0.0491% (0.22 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 115 13.06 +/- 0.55 0.007% * 0.0491% (0.22 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 115 16.79 +/- 0.75 0.001% * 0.0907% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HB3 LEU 115 16.50 +/- 1.36 0.002% * 0.0491% (0.22 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 40 16.23 +/- 0.93 0.002% * 0.0106% (0.05 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HB3 LEU 40 16.78 +/- 0.91 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 = 0.959, support = 7.73, residual support = 96.5: HN GLN 116 - HB3 LEU 115 4.04 +/- 0.13 36.814% * 68.7568% (0.98 8.10 102.73) = 93.257% kept HN GLU- 114 - HB3 LEU 115 5.74 +/- 0.27 4.654% * 24.9590% (0.84 3.45 15.61) = 4.280% kept HN LEU 71 - HB3 LEU 40 3.96 +/- 1.09 50.186% * 0.7456% (0.05 1.64 0.02) = 1.379% kept HN THR 118 - HB3 LEU 115 5.52 +/- 0.20 5.504% * 5.2981% (0.80 0.76 0.02) = 1.074% kept HN PHE 60 - HB3 LEU 115 6.37 +/- 0.50 2.780% * 0.0981% (0.57 0.02 0.02) = 0.010% HN LEU 71 - HB3 LEU 115 15.43 +/- 0.72 0.012% * 0.0777% (0.45 0.02 0.02) = 0.000% HN THR 118 - HB3 LEU 40 13.92 +/- 0.42 0.022% * 0.0163% (0.09 0.02 0.02) = 0.000% HN PHE 60 - HB3 LEU 40 14.07 +/- 0.88 0.017% * 0.0115% (0.07 0.02 0.02) = 0.000% HN GLN 116 - HB3 LEU 40 16.70 +/- 0.48 0.007% * 0.0199% (0.12 0.02 0.02) = 0.000% HN GLU- 114 - HB3 LEU 40 18.89 +/- 0.54 0.003% * 0.0170% (0.10 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 3247 (8.40, 1.46, 42.01 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 7.47, residual support = 230.5: O HN LEU 115 - HB3 LEU 115 3.28 +/- 0.20 98.036% * 99.5784% (0.90 7.47 230.54) = 99.998% kept HN ASP- 113 - HB3 LEU 115 6.59 +/- 0.39 1.621% * 0.0827% (0.28 0.02 0.02) = 0.001% HN PHE 97 - HB3 LEU 115 10.04 +/- 0.54 0.128% * 0.2667% (0.90 0.02 0.02) = 0.000% HN PHE 97 - HB3 LEU 40 9.30 +/- 0.35 0.207% * 0.0313% (0.11 0.02 1.48) = 0.000% HN LEU 115 - HB3 LEU 40 16.98 +/- 0.55 0.005% * 0.0313% (0.11 0.02 0.02) = 0.000% HN ASP- 113 - HB3 LEU 40 20.71 +/- 0.42 0.002% * 0.0097% (0.03 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.18 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 2.90 +/- 0.60 99.921% * 99.6055% (0.69 10.00 0.75 2.24) = 100.000% kept HB2 HIS 122 - HB2 LEU 115 12.82 +/- 0.76 0.036% * 0.1590% (0.41 1.00 0.02 0.02) = 0.000% HB THR 46 - HB2 LEU 115 12.00 +/- 1.03 0.041% * 0.0765% (0.20 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - HB2 LEU 115 22.88 +/- 1.07 0.001% * 0.1590% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.04 A, kept. Peak 3249 (7.33, 1.98, 42.01 ppm): 7 chemical-shift based assignments, quality = 0.978, support = 1.48, residual support = 7.54: QE PHE 95 - HB2 LEU 115 3.61 +/- 0.36 91.364% * 81.5980% (0.98 1.50 7.68) = 98.281% kept QD PHE 55 - HB2 LEU 115 5.81 +/- 0.74 8.597% * 15.1617% (0.87 0.31 0.02) = 1.718% kept HN LEU 67 - HB2 LEU 115 14.63 +/- 0.55 0.022% * 0.7180% (0.65 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 LEU 115 18.49 +/- 0.87 0.006% * 0.8888% (0.80 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 LEU 115 18.84 +/- 1.63 0.006% * 0.3426% (0.31 0.02 0.02) = 0.000% HN THR 23 - HB2 LEU 115 22.28 +/- 0.89 0.002% * 1.0712% (0.97 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 LEU 115 20.35 +/- 1.46 0.003% * 0.2197% (0.20 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 1 structures by 0.10 A, kept. Peak 3250 (8.18, 1.98, 42.01 ppm): 5 chemical-shift based assignments, quality = 0.779, support = 7.43, residual support = 98.5: HN GLN 116 - HB2 LEU 115 3.39 +/- 0.20 77.634% * 81.1073% (0.80 7.60 102.73) = 95.180% kept HN GLU- 114 - HB2 LEU 115 4.41 +/- 0.41 17.383% * 18.2704% (0.34 4.02 15.61) = 4.801% kept HN THR 118 - HB2 LEU 115 5.59 +/- 0.24 4.247% * 0.2612% (0.98 0.02 0.02) = 0.017% HN PHE 60 - HB2 LEU 115 7.67 +/- 0.55 0.735% * 0.2612% (0.98 0.02 0.02) = 0.003% HN GLU- 15 - HB2 LEU 115 24.09 +/- 0.69 0.001% * 0.1000% (0.38 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.12 A, kept. Peak 3251 (8.40, 1.98, 42.01 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 7.38, residual support = 230.5: O HN LEU 115 - HB2 LEU 115 2.12 +/- 0.33 99.368% * 99.6465% (0.90 7.39 230.54) = 99.999% kept HN ASP- 113 - HB2 LEU 115 5.06 +/- 0.66 0.608% * 0.0837% (0.28 0.02 0.02) = 0.001% HN PHE 97 - HB2 LEU 115 11.04 +/- 0.70 0.024% * 0.2699% (0.90 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.03 A, kept. Peak 3252 (8.17, 4.12, 59.41 ppm): 15 chemical-shift based assignments, quality = 0.603, support = 5.99, residual support = 75.4: O HN GLN 116 - HA LEU 115 3.62 +/- 0.02 12.685% * 56.2747% (0.82 7.55 102.73) = 61.383% kept O HN GLU- 114 - HA GLU- 114 2.83 +/- 0.03 55.582% * 6.3554% (0.19 3.66 38.59) = 30.375% kept HN GLU- 114 - HA LEU 115 5.06 +/- 0.11 1.724% * 28.5608% (0.70 4.49 15.61) = 4.234% kept HN GLN 116 - HA GLU- 114 4.58 +/- 0.21 3.240% * 6.2832% (0.22 3.08 0.34) = 1.750% kept HN THR 118 - HA LEU 115 3.51 +/- 0.23 16.382% * 0.9129% (0.67 0.15 0.02) = 1.286% kept HN THR 118 - HA GLU- 114 3.79 +/- 0.21 10.193% * 1.1067% (0.18 0.66 0.28) = 0.970% HN PHE 60 - HA LEU 115 7.88 +/- 0.35 0.125% * 0.0861% (0.47 0.02 0.02) = 0.001% HN PHE 60 - HA ARG+ 54 9.28 +/- 0.71 0.050% * 0.0483% (0.27 0.02 0.02) = 0.000% HN GLN 116 - HA ARG+ 54 13.83 +/- 0.36 0.004% * 0.0836% (0.46 0.02 0.02) = 0.000% HN GLU- 114 - HA ARG+ 54 15.01 +/- 0.42 0.003% * 0.0713% (0.39 0.02 0.02) = 0.000% HN PHE 60 - HA GLU- 114 12.54 +/- 0.31 0.007% * 0.0236% (0.13 0.02 0.02) = 0.000% HN LEU 71 - HA LEU 115 15.03 +/- 0.64 0.003% * 0.0682% (0.37 0.02 0.02) = 0.000% HN THR 118 - HA ARG+ 54 16.79 +/- 0.45 0.001% * 0.0683% (0.37 0.02 0.02) = 0.000% HN LEU 71 - HA GLU- 114 18.70 +/- 0.61 0.001% * 0.0187% (0.10 0.02 0.02) = 0.000% HN LEU 71 - HA ARG+ 54 21.51 +/- 0.77 0.000% * 0.0382% (0.21 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 = 0.73, support = 7.59, residual support = 222.9: O HN LEU 115 - HA LEU 115 2.77 +/- 0.03 80.559% * 84.5758% (0.75 7.69 230.54) = 96.462% kept O HN LEU 115 - HA GLU- 114 3.60 +/- 0.03 16.911% * 14.7720% (0.20 4.91 15.61) = 3.537% kept HN ASP- 113 - HA GLU- 114 5.15 +/- 0.13 1.982% * 0.0187% (0.06 0.02 19.87) = 0.001% HN ASP- 113 - HA LEU 115 6.62 +/- 0.25 0.445% * 0.0682% (0.23 0.02 0.02) = 0.000% HN PHE 97 - HA LEU 115 8.96 +/- 0.32 0.073% * 0.2201% (0.75 0.02 0.02) = 0.000% HN PHE 97 - HA GLU- 114 11.36 +/- 0.34 0.017% * 0.0602% (0.20 0.02 0.02) = 0.000% HN LEU 115 - HA ARG+ 54 13.52 +/- 0.49 0.006% * 0.1234% (0.42 0.02 0.02) = 0.000% HN ASP- 113 - HA ARG+ 54 14.00 +/- 0.38 0.005% * 0.0383% (0.13 0.02 0.02) = 0.000% HN PHE 97 - HA ARG+ 54 19.02 +/- 0.58 0.001% * 0.1234% (0.42 0.02 0.02) = 0.000% Distance limit 3.22 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 = 7.54, residual support = 230.5: HN LEU 115 - HG LEU 115 3.44 +/- 0.67 91.505% * 99.4472% (0.78 7.54 230.54) = 99.992% kept HN ASP- 113 - HG LEU 115 5.38 +/- 1.05 6.788% * 0.0818% (0.24 0.02 0.02) = 0.006% HN PHE 97 - HG LEU 40 7.47 +/- 0.78 1.590% * 0.0896% (0.26 0.02 1.48) = 0.002% HN PHE 97 - HG LEU 115 12.35 +/- 0.76 0.095% * 0.2639% (0.78 0.02 0.02) = 0.000% HN LEU 115 - HG LEU 40 15.46 +/- 0.49 0.017% * 0.0896% (0.26 0.02 0.02) = 0.000% HN ASP- 113 - HG LEU 40 19.24 +/- 0.43 0.005% * 0.0278% (0.08 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 2 structures by 0.19 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 10.47 +/- 0.64 100.000% *100.0000% (0.87 0.02 0.02) = 100.000% kept Distance limit 3.71 A violated in 20 structures by 6.76 A, eliminated. Peak unassigned. Peak 3256 (7.32, 0.43, 25.13 ppm): 6 chemical-shift based assignments, quality = 0.639, support = 1.26, residual support = 6.21: QE PHE 95 - QD1 LEU 115 3.03 +/- 0.95 55.970% * 74.2169% (0.57 1.50 7.68) = 80.877% kept QD PHE 55 - QD1 LEU 115 3.31 +/- 0.57 44.005% * 22.3184% (0.95 0.27 0.02) = 19.122% kept HN LEU 67 - QD1 LEU 115 11.74 +/- 0.65 0.021% * 0.3459% (0.20 0.02 0.02) = 0.000% HE3 TRP 27 - QD1 LEU 115 15.96 +/- 0.93 0.003% * 1.7133% (0.98 0.02 0.02) = 0.000% HN THR 23 - QD1 LEU 115 18.79 +/- 1.11 0.001% * 0.9196% (0.53 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 115 19.32 +/- 1.11 0.001% * 0.4860% (0.28 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 1 structures by 0.10 A, kept. Peak 3257 (7.19, 0.43, 25.13 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 2.25, residual support = 17.1: QD PHE 59 - QD1 LEU 115 3.32 +/- 0.38 99.967% * 97.4842% (0.95 2.25 17.09) = 100.000% kept HH2 TRP 49 - QD1 LEU 115 14.22 +/- 0.95 0.022% * 0.7652% (0.84 0.02 0.02) = 0.000% HE21 GLN 30 - QD1 LEU 115 16.96 +/- 1.59 0.007% * 0.8841% (0.97 0.02 0.02) = 0.000% HD1 TRP 27 - QD1 LEU 115 18.47 +/- 0.94 0.004% * 0.8666% (0.95 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 1 structures by 0.15 A, kept. Peak 3258 (7.03, 0.59, 23.43 ppm): 2 chemical-shift based assignments, quality = 0.837, support = 0.02, residual support = 7.67: QD PHE 95 - QD2 LEU 115 4.06 +/- 0.22 99.877% * 75.7271% (0.84 0.02 7.68) = 99.961% kept HN ALA 47 - QD2 LEU 115 12.50 +/- 0.41 0.123% * 24.2729% (0.27 0.02 0.02) = 0.039% Distance limit 3.33 A violated in 16 structures by 0.73 A, eliminated. Peak unassigned. Peak 3259 (7.25, 0.59, 23.43 ppm): 5 chemical-shift based assignments, quality = 0.898, support = 1.73, residual support = 17.1: QE PHE 59 - QD2 LEU 115 3.42 +/- 0.44 55.203% * 78.0301% (0.89 1.99 17.09) = 82.341% kept HN PHE 59 - QD2 LEU 115 3.57 +/- 0.40 44.216% * 20.8878% (0.93 0.51 17.09) = 17.655% kept HN HIS 122 - QD2 LEU 115 7.64 +/- 0.51 0.422% * 0.3814% (0.43 0.02 0.02) = 0.003% HN LYS+ 66 - QD2 LEU 115 9.05 +/- 0.62 0.154% * 0.3814% (0.43 0.02 0.02) = 0.001% HH2 TRP 87 - QD2 LEU 115 16.84 +/- 0.50 0.004% * 0.3193% (0.36 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 2 structures by 0.26 A, kept. Peak 3260 (1.01, 4.01, 60.31 ppm): 8 chemical-shift based assignments, quality = 0.607, support = 3.96, residual support = 14.2: T QD1 ILE 119 - HA GLN 116 3.10 +/- 0.37 99.654% * 99.5742% (0.61 10.00 3.96 14.21) = 100.000% kept QD1 LEU 67 - HA GLN 116 10.18 +/- 2.54 0.210% * 0.0560% (0.34 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HA GLN 116 12.04 +/- 0.61 0.038% * 0.0616% (0.38 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HA GLN 116 11.25 +/- 0.32 0.053% * 0.0325% (0.20 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HA GLN 116 13.52 +/- 0.35 0.017% * 0.0507% (0.31 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HA GLN 116 13.31 +/- 0.43 0.020% * 0.0409% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 75 - HA GLN 116 18.48 +/- 0.97 0.003% * 0.1553% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA GLN 116 16.59 +/- 1.42 0.005% * 0.0288% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.09 A, kept. Peak 3261 (0.59, 4.01, 60.31 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 6.31, residual support = 102.7: QD2 LEU 115 - HA GLN 116 2.14 +/- 0.20 99.227% * 98.5642% (0.92 6.31 102.73) = 99.998% kept QD1 LEU 63 - HA GLN 116 5.75 +/- 0.41 0.337% * 0.3318% (0.98 0.02 0.02) = 0.001% QD2 LEU 63 - HA GLN 116 5.72 +/- 0.62 0.432% * 0.1517% (0.45 0.02 0.02) = 0.001% QD1 LEU 104 - HA GLN 116 12.56 +/- 0.35 0.003% * 0.2325% (0.69 0.02 0.02) = 0.000% QD1 LEU 73 - HA GLN 116 16.27 +/- 0.57 0.001% * 0.3318% (0.98 0.02 0.02) = 0.000% QD2 LEU 80 - HA GLN 116 20.28 +/- 0.81 0.000% * 0.3036% (0.90 0.02 0.02) = 0.000% QG1 VAL 83 - HA GLN 116 19.75 +/- 0.57 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 = 2.5, residual support = 14.2: HN ILE 119 - HA GLN 116 3.30 +/- 0.28 99.995% * 97.1597% (0.57 2.50 14.21) = 100.000% kept HN CYS 21 - HA GLN 116 20.08 +/- 0.72 0.002% * 1.3240% (0.97 0.02 0.02) = 0.000% HN ILE 89 - HA GLN 116 22.08 +/- 0.39 0.001% * 0.4680% (0.34 0.02 0.02) = 0.000% HN LYS+ 33 - HA GLN 116 24.40 +/- 0.54 0.001% * 0.7767% (0.57 0.02 0.02) = 0.000% HN SER 37 - HA GLN 116 24.50 +/- 0.68 0.001% * 0.2715% (0.20 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.06 A, kept. Peak 3263 (8.17, 4.01, 60.31 ppm): 5 chemical-shift based assignments, quality = 0.976, support = 6.91, residual support = 119.7: O HN GLN 116 - HA GLN 116 2.76 +/- 0.04 92.219% * 75.1560% (0.98 7.02 122.71) = 97.505% kept HN THR 118 - HA GLN 116 4.28 +/- 0.25 7.253% * 24.4397% (0.80 2.79 0.02) = 2.494% kept HN GLU- 114 - HA GLN 116 6.83 +/- 0.20 0.416% * 0.1825% (0.84 0.02 0.34) = 0.001% HN PHE 60 - HA GLN 116 8.61 +/- 0.50 0.110% * 0.1237% (0.57 0.02 0.02) = 0.000% HN LEU 71 - HA GLN 116 16.05 +/- 0.80 0.003% * 0.0980% (0.45 0.02 0.02) = 0.000% Distance limit 3.32 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 = 0.486, support = 0.749, residual support = 1.49: HA ASP- 113 - HB2 GLN 116 3.49 +/- 0.49 99.084% * 66.5564% (0.49 1.00 0.75 1.50) = 99.921% kept T HA PRO 58 - HB2 GLN 116 10.89 +/- 0.84 0.176% * 14.9903% (0.41 10.00 0.02 0.02) = 0.040% HA ILE 56 - HB2 GLN 116 8.52 +/- 0.52 0.665% * 3.5189% (0.97 1.00 0.02 0.02) = 0.035% HA LEU 123 - HB2 GLN 116 12.49 +/- 0.64 0.065% * 3.6382% (1.00 1.00 0.02 0.02) = 0.004% HA LYS+ 99 - HB2 GLN 116 19.91 +/- 0.45 0.004% * 3.0456% (0.84 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB2 GLN 116 19.48 +/- 0.51 0.004% * 2.0644% (0.57 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB2 GLN 116 26.35 +/- 0.74 0.001% * 3.4492% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB2 GLN 116 23.75 +/- 0.88 0.001% * 1.3685% (0.38 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 GLN 116 29.58 +/- 1.39 0.000% * 1.3685% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.12 A, kept. Peak 3265 (0.57, 2.37, 29.51 ppm): 9 chemical-shift based assignments, quality = 0.448, support = 7.03, residual support = 102.7: QD2 LEU 115 - HB2 GLN 116 3.21 +/- 0.62 98.730% * 97.5376% (0.45 7.03 102.73) = 99.993% kept QD2 LEU 63 - HB2 GLN 116 8.02 +/- 0.69 0.595% * 0.5713% (0.92 0.02 0.02) = 0.004% QD1 LEU 63 - HB2 GLN 116 7.85 +/- 0.46 0.637% * 0.4955% (0.80 0.02 0.02) = 0.003% QD1 LEU 104 - HB2 GLN 116 14.29 +/- 0.33 0.019% * 0.1378% (0.22 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 GLN 116 18.09 +/- 0.61 0.004% * 0.4955% (0.80 0.02 0.02) = 0.000% QG2 VAL 41 - HB2 GLN 116 17.38 +/- 0.61 0.005% * 0.2323% (0.38 0.02 0.02) = 0.000% QD2 LEU 98 - HB2 GLN 116 16.85 +/- 0.34 0.007% * 0.1378% (0.22 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 GLN 116 21.55 +/- 0.77 0.002% * 0.2544% (0.41 0.02 0.02) = 0.000% QD1 LEU 80 - HB2 GLN 116 21.23 +/- 1.52 0.002% * 0.1378% (0.22 0.02 0.02) = 0.000% Distance limit 3.81 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 = 102.7: QD2 LEU 115 - HG2 GLN 116 3.12 +/- 0.80 97.728% * 98.7971% (1.00 7.00 102.73) = 99.997% kept QD1 LEU 63 - HG2 GLN 116 7.31 +/- 0.62 0.930% * 0.2357% (0.84 0.02 0.02) = 0.002% QD2 LEU 63 - HG2 GLN 116 7.12 +/- 0.77 1.296% * 0.0704% (0.25 0.02 0.02) = 0.001% QD1 LEU 104 - HG2 GLN 116 13.98 +/- 0.58 0.037% * 0.2531% (0.90 0.02 0.02) = 0.000% QD1 LEU 73 - HG2 GLN 116 17.73 +/- 0.67 0.006% * 0.2357% (0.84 0.02 0.02) = 0.000% QD2 LEU 80 - HG2 GLN 116 21.62 +/- 0.95 0.002% * 0.2815% (1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG2 GLN 116 21.17 +/- 0.55 0.002% * 0.1265% (0.45 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 5 structures by 0.19 A, kept. Peak 3267 (7.40, 2.54, 34.75 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 4.33, residual support = 122.7: O HE21 GLN 116 - HG2 GLN 116 2.28 +/- 0.14 99.175% * 98.4805% (0.65 4.33 122.71) = 99.998% kept HN ALA 120 - HG2 GLN 116 5.40 +/- 0.83 0.806% * 0.1956% (0.28 0.02 0.44) = 0.002% HN ALA 57 - HG2 GLN 116 10.68 +/- 1.63 0.019% * 0.5110% (0.73 0.02 0.02) = 0.000% HE21 GLN 90 - HG2 GLN 116 26.65 +/- 2.06 0.000% * 0.6897% (0.98 0.02 0.02) = 0.000% HD21 ASN 35 - HG2 GLN 116 27.27 +/- 1.43 0.000% * 0.1232% (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 = 0.803, support = 7.21, residual support = 120.9: HN GLN 116 - HG2 GLN 116 3.63 +/- 0.28 89.505% * 86.2945% (0.80 7.31 122.71) = 98.552% kept HN THR 118 - HG2 GLN 116 5.80 +/- 0.70 8.578% * 13.2050% (0.98 0.91 0.02) = 1.445% kept HN GLU- 114 - HG2 GLN 116 7.25 +/- 0.66 1.609% * 0.1006% (0.34 0.02 0.34) = 0.002% HN PHE 60 - HG2 GLN 116 9.78 +/- 1.08 0.306% * 0.2891% (0.98 0.02 0.02) = 0.001% HN GLU- 15 - HG2 GLN 116 24.16 +/- 0.77 0.001% * 0.1107% (0.38 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.02 A, kept. Peak 3269 (7.34, 2.37, 29.51 ppm): 8 chemical-shift based assignments, quality = 0.613, support = 0.0199, residual support = 0.0199: QE PHE 95 - HB2 GLN 116 7.70 +/- 0.47 42.707% * 15.3326% (0.76 0.02 0.02) = 61.757% kept QD PHE 55 - HB2 GLN 116 7.35 +/- 0.47 56.132% * 6.8436% (0.34 0.02 0.02) = 36.231% kept HN LEU 67 - HB2 GLN 116 14.68 +/- 0.79 0.929% * 20.0629% (1.00 0.02 0.02) = 1.758% kept HD1 TRP 49 - HB2 GLN 116 23.36 +/- 1.57 0.066% * 16.7579% (0.84 0.02 0.02) = 0.105% HD2 HIS 22 - HB2 GLN 116 24.35 +/- 1.72 0.047% * 13.7814% (0.69 0.02 0.02) = 0.061% HN THR 23 - HB2 GLN 116 26.53 +/- 0.97 0.026% * 16.0651% (0.80 0.02 0.02) = 0.040% HE3 TRP 27 - HB2 GLN 116 22.50 +/- 0.60 0.071% * 5.5782% (0.28 0.02 0.02) = 0.037% HD21 ASN 35 - HB2 GLN 116 27.65 +/- 1.43 0.022% * 5.5782% (0.28 0.02 0.02) = 0.012% Distance limit 3.66 A violated in 20 structures by 3.01 A, eliminated. Peak unassigned. Peak 3270 (8.17, 2.37, 29.51 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 7.63, residual support = 122.7: O HN GLN 116 - HB2 GLN 116 2.07 +/- 0.06 99.188% * 99.2963% (0.98 7.63 122.71) = 99.998% kept HN GLU- 114 - HB2 GLN 116 5.30 +/- 0.42 0.411% * 0.2218% (0.84 0.02 0.34) = 0.001% HN THR 118 - HB2 GLN 116 5.25 +/- 0.20 0.393% * 0.2126% (0.80 0.02 0.02) = 0.001% HN PHE 60 - HB2 GLN 116 10.31 +/- 0.76 0.008% * 0.1503% (0.57 0.02 0.02) = 0.000% HN LEU 71 - HB2 GLN 116 18.70 +/- 0.80 0.000% * 0.1190% (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 = 4.84, residual support = 27.7: HN SER 117 - HB2 GLN 116 3.17 +/- 0.25 99.999% * 99.5561% (0.98 4.84 27.73) = 100.000% kept HN GLY 16 - HB2 GLN 116 21.92 +/- 0.91 0.001% * 0.3505% (0.84 0.02 0.02) = 0.000% HN SER 82 - HB2 GLN 116 28.23 +/- 0.72 0.000% * 0.0934% (0.22 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.03 A, kept. Peak 3272 (8.67, 4.01, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 4.84, residual support = 27.7: O HN SER 117 - HA GLN 116 3.62 +/- 0.01 99.995% * 99.5561% (0.98 4.84 27.73) = 100.000% kept HN GLY 16 - HA GLN 116 19.30 +/- 0.74 0.005% * 0.3505% (0.84 0.02 0.02) = 0.000% HN SER 82 - HA GLN 116 27.13 +/- 0.72 0.001% * 0.0934% (0.22 0.02 0.02) = 0.000% Distance limit 3.78 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 = 2.27, residual support = 6.37: T QB ALA 120 - HA SER 117 2.89 +/- 0.24 97.643% * 99.2618% (0.92 10.00 2.27 6.37) = 99.999% kept HG LEU 115 - HA SER 117 7.61 +/- 0.78 0.410% * 0.0993% (0.92 1.00 0.02 1.94) = 0.000% HD2 LYS+ 121 - HA SER 117 6.85 +/- 1.71 1.732% * 0.0188% (0.18 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HA SER 117 8.33 +/- 0.12 0.189% * 0.0404% (0.38 1.00 0.02 1.94) = 0.000% HG LEU 67 - HA SER 117 15.13 +/- 3.27 0.011% * 0.0523% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA SER 117 15.66 +/- 0.48 0.004% * 0.1075% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA SER 117 14.52 +/- 0.59 0.007% * 0.0404% (0.38 1.00 0.02 0.02) = 0.000% T QG2 THR 26 - HA SER 117 22.57 +/- 0.42 0.000% * 0.2990% (0.28 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA SER 117 17.22 +/- 0.80 0.003% * 0.0239% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA SER 117 20.35 +/- 0.64 0.001% * 0.0566% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.09 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 = 0.478, support = 1.6, residual support = 18.0: HE21 GLN 116 - HA SER 117 4.88 +/- 0.81 19.702% * 80.9919% (0.65 2.10 27.73) = 54.249% kept HN ALA 120 - HA SER 117 3.60 +/- 0.18 80.279% * 16.7635% (0.28 1.01 6.37) = 45.750% kept HN ALA 57 - HA SER 117 14.68 +/- 0.89 0.018% * 0.8663% (0.73 0.02 0.02) = 0.001% HE21 GLN 90 - HA SER 117 27.50 +/- 1.90 0.000% * 1.1693% (0.98 0.02 0.02) = 0.000% HD21 ASN 35 - HA SER 117 25.98 +/- 1.43 0.001% * 0.2089% (0.18 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.01 A, kept. Peak 3275 (8.68, 4.24, 61.69 ppm): 3 chemical-shift based assignments, quality = 0.566, support = 3.58, residual support = 16.9: O HN SER 117 - HA SER 117 2.75 +/- 0.04 99.999% * 99.4713% (0.57 3.58 16.93) = 100.000% kept HN GLY 16 - HA SER 117 22.10 +/- 0.73 0.000% * 0.3346% (0.34 0.02 0.02) = 0.000% HN ALA 20 - HA SER 117 24.59 +/- 0.51 0.000% * 0.1941% (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 = 0.205, support = 0.0193, residual support = 0.0193: HN LYS+ 81 - QB SER 85 6.73 +/- 0.29 64.573% * 3.4992% (0.12 0.02 0.02) = 49.998% kept QD PHE 55 - QB SER 117 10.22 +/- 0.36 5.417% * 14.4446% (0.49 0.02 0.02) = 17.313% kept QE PHE 95 - QB SER 117 8.83 +/- 0.45 13.247% * 4.5788% (0.15 0.02 0.02) = 13.422% kept HN LYS+ 81 - QB SER 48 9.81 +/- 0.80 7.450% * 5.8981% (0.20 0.02 0.02) = 9.723% kept QD PHE 60 - QB SER 117 12.39 +/- 0.89 1.882% * 12.2000% (0.41 0.02 0.02) = 5.081% kept HE3 TRP 27 - QB SER 85 12.42 +/- 1.12 2.027% * 2.5923% (0.09 0.02 0.02) = 1.163% kept QD PHE 60 - QB SER 48 12.98 +/- 0.76 1.296% * 3.1728% (0.11 0.02 0.02) = 0.910% QD PHE 55 - QB SER 48 13.63 +/- 0.65 0.977% * 3.7566% (0.13 0.02 0.02) = 0.812% QE PHE 95 - QB SER 48 12.32 +/- 0.50 1.736% * 1.1908% (0.04 0.02 0.02) = 0.457% HE3 TRP 27 - QB SER 48 15.48 +/- 0.96 0.471% * 4.3694% (0.15 0.02 0.02) = 0.455% HE3 TRP 27 - QB SER 117 20.34 +/- 0.43 0.085% * 16.8009% (0.57 0.02 0.02) = 0.315% QD PHE 60 - QB SER 85 16.37 +/- 0.22 0.312% * 1.8824% (0.06 0.02 0.02) = 0.130% HN LYS+ 81 - QB SER 117 25.35 +/- 0.68 0.023% * 22.6789% (0.76 0.02 0.02) = 0.113% QE PHE 95 - QB SER 85 15.58 +/- 0.41 0.417% * 0.7065% (0.02 0.02 0.02) = 0.065% QD PHE 55 - QB SER 85 20.33 +/- 0.89 0.087% * 2.2287% (0.08 0.02 0.02) = 0.043% Distance limit 3.74 A violated in 20 structures by 2.57 A, eliminated. Peak unassigned. Peak 3280 (0.23, 3.88, 26.66 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.82, residual support = 35.6: O T QG2 THR 118 - HB THR 118 2.17 +/- 0.01 100.000% *100.0000% (0.98 10.00 3.82 35.56) = 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 = 5.3: QG1 VAL 107 - HB THR 118 1.81 +/- 0.19 99.556% * 96.8315% (0.98 1.50 5.30) = 99.999% kept HG13 ILE 119 - HB THR 118 5.20 +/- 0.86 0.434% * 0.2932% (0.22 0.02 41.86) = 0.001% HD3 LYS+ 112 - HB THR 118 9.58 +/- 1.17 0.010% * 1.1002% (0.84 0.02 0.02) = 0.000% QG1 VAL 24 - HB THR 118 20.25 +/- 1.15 0.000% * 1.2159% (0.92 0.02 0.02) = 0.000% HB3 LEU 31 - HB THR 118 19.22 +/- 1.07 0.000% * 0.3284% (0.25 0.02 0.02) = 0.000% QG2 VAL 24 - HB THR 118 20.11 +/- 0.73 0.000% * 0.2307% (0.18 0.02 0.02) = 0.000% Distance limit 3.65 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 = 0.459, support = 1.71, residual support = 9.5: QE PHE 59 - HB THR 118 3.06 +/- 0.67 98.366% * 39.0369% (0.45 1.72 9.62) = 97.777% kept HN HIS 122 - HB THR 118 6.78 +/- 0.27 1.472% * 59.2363% (0.92 1.27 4.07) = 2.220% kept HN PHE 59 - HB THR 118 9.38 +/- 0.69 0.157% * 0.8471% (0.84 0.02 9.62) = 0.003% HH2 TRP 87 - HB THR 118 17.33 +/- 0.80 0.005% * 0.8797% (0.87 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.02 A, kept. Peak 3283 (8.18, 3.88, 26.66 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.71, residual support = 35.6: O HN THR 118 - HB THR 118 2.02 +/- 0.06 99.319% * 98.6456% (0.98 3.71 35.56) = 99.997% kept HN GLN 116 - HB THR 118 4.92 +/- 0.29 0.533% * 0.4343% (0.80 0.02 0.02) = 0.002% HN GLU- 114 - HB THR 118 6.09 +/- 0.19 0.138% * 0.1850% (0.34 0.02 0.28) = 0.000% HN PHE 60 - HB THR 118 9.59 +/- 0.64 0.010% * 0.5316% (0.98 0.02 0.02) = 0.000% HN GLU- 15 - HB THR 118 23.54 +/- 0.82 0.000% * 0.2035% (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 = 3.82, residual support = 35.6: O T QG2 THR 118 - HA THR 118 2.84 +/- 0.15 100.000% *100.0000% (0.14 10.00 3.82 35.56) = 100.000% kept Distance limit 2.97 A violated in 0 structures by 0.01 A, kept. Peak 3285 (0.95, 3.69, 26.01 ppm): 5 chemical-shift based assignments, quality = 0.861, support = 0.0199, residual support = 41.6: T QG2 ILE 119 - HA THR 118 6.08 +/- 0.04 85.878% * 82.9340% (0.87 10.00 0.02 41.86) = 99.450% kept QD1 ILE 103 - HA THR 118 10.93 +/- 0.75 2.868% * 7.1780% (0.75 1.00 0.02 0.02) = 0.288% QG2 ILE 103 - HA THR 118 8.65 +/- 0.41 10.756% * 1.5050% (0.16 1.00 0.02 0.02) = 0.226% QD2 LEU 71 - HA THR 118 15.09 +/- 0.45 0.375% * 6.2402% (0.65 1.00 0.02 0.02) = 0.033% HG3 LYS+ 74 - HA THR 118 18.35 +/- 1.06 0.123% * 2.1428% (0.22 1.00 0.02 0.02) = 0.004% Distance limit 3.08 A violated in 20 structures by 3.00 A, eliminated. Peak unassigned. Peak 3286 (1.10, 3.69, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.733, support = 2.17, residual support = 13.2: QG1 VAL 107 - HA THR 118 3.96 +/- 0.22 91.591% * 24.4507% (0.88 1.00 1.48 5.30) = 78.512% kept T HG13 ILE 119 - HA THR 118 6.16 +/- 0.62 8.192% * 74.8158% (0.20 10.00 4.65 41.86) = 21.486% kept HD3 LYS+ 112 - HA THR 118 11.54 +/- 1.14 0.202% * 0.2807% (0.75 1.00 0.02 0.02) = 0.002% QG1 VAL 24 - HA THR 118 21.45 +/- 1.18 0.004% * 0.3102% (0.83 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA THR 118 19.39 +/- 1.13 0.007% * 0.0838% (0.22 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HA THR 118 21.11 +/- 0.72 0.004% * 0.0589% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 3 structures by 0.54 A, kept. Peak 3287 (1.50, 3.69, 26.01 ppm): 10 chemical-shift based assignments, quality = 0.299, support = 2.16, residual support = 8.18: T HB3 LYS+ 121 - HA THR 118 2.83 +/- 0.64 77.229% * 68.7854% (0.22 10.00 2.16 8.18) = 88.674% kept HD2 LYS+ 121 - HA THR 118 4.34 +/- 1.11 22.607% * 30.0135% (0.89 1.00 2.20 8.18) = 11.326% kept HG LEU 104 - HA THR 118 10.11 +/- 0.31 0.051% * 0.0688% (0.22 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HA THR 118 12.35 +/- 0.68 0.017% * 0.2003% (0.65 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA THR 118 9.64 +/- 0.44 0.068% * 0.0483% (0.16 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA THR 118 11.87 +/- 0.43 0.020% * 0.0614% (0.20 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA THR 118 16.65 +/- 0.57 0.003% * 0.2759% (0.90 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA THR 118 17.88 +/- 0.77 0.002% * 0.2304% (0.75 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA THR 118 19.66 +/- 0.44 0.001% * 0.2734% (0.89 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA THR 118 16.96 +/- 0.85 0.002% * 0.0426% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.01 A, kept. Peak 3288 (2.05, 3.69, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.683, support = 0.0199, residual support = 41.7: T HB ILE 119 - HA THR 118 5.73 +/- 0.09 96.773% * 57.0728% (0.69 10.00 0.02 41.86) = 99.712% kept HB VAL 108 - HA THR 118 11.41 +/- 0.49 1.601% * 7.0645% (0.85 1.00 0.02 0.02) = 0.204% HB2 PRO 93 - HA THR 118 15.38 +/- 0.39 0.264% * 7.0645% (0.85 1.00 0.02 0.02) = 0.034% HG2 PRO 58 - HA THR 118 13.05 +/- 0.49 0.724% * 1.3079% (0.16 1.00 0.02 0.02) = 0.017% HB3 GLU- 100 - HA THR 118 17.99 +/- 0.53 0.103% * 5.1298% (0.62 1.00 0.02 0.02) = 0.010% HB2 ARG+ 54 - HA THR 118 19.90 +/- 0.60 0.057% * 7.3202% (0.88 1.00 0.02 0.02) = 0.007% HB2 GLN 30 - HA THR 118 19.89 +/- 0.77 0.058% * 5.7073% (0.69 1.00 0.02 0.02) = 0.006% HB3 PRO 68 - HA THR 118 16.53 +/- 2.39 0.276% * 1.1523% (0.14 1.00 0.02 0.02) = 0.006% HG3 PRO 52 - HA THR 118 18.36 +/- 1.17 0.096% * 1.3079% (0.16 1.00 0.02 0.02) = 0.002% HG3 GLN 30 - HA THR 118 22.11 +/- 1.09 0.032% * 3.3482% (0.40 1.00 0.02 0.02) = 0.002% HB2 GLU- 14 - HA THR 118 25.96 +/- 1.20 0.012% * 1.6626% (0.20 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HA THR 118 32.03 +/- 3.44 0.004% * 1.8622% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 20 structures by 2.01 A, eliminated. Peak unassigned. Peak 3289 (2.28, 3.69, 26.01 ppm): 8 chemical-shift based assignments, quality = 0.401, support = 0.02, residual support = 41.8: T HG12 ILE 119 - HA THR 118 5.70 +/- 0.21 98.846% * 44.9828% (0.40 10.00 0.02 41.86) = 99.765% kept HB2 ASP- 44 - HA THR 118 13.51 +/- 0.63 0.595% * 9.4912% (0.85 1.00 0.02 0.02) = 0.127% HB3 PHE 72 - HA THR 118 14.49 +/- 0.90 0.408% * 8.7032% (0.78 1.00 0.02 0.02) = 0.080% QG GLU- 15 - HA THR 118 19.81 +/- 1.45 0.066% * 9.9446% (0.89 1.00 0.02 0.02) = 0.015% QG GLN 90 - HA THR 118 21.06 +/- 1.02 0.042% * 8.0341% (0.72 1.00 0.02 0.02) = 0.008% QG GLU- 14 - HA THR 118 23.34 +/- 1.24 0.023% * 9.2620% (0.83 1.00 0.02 0.02) = 0.005% QB MET 11 - HA THR 118 28.85 +/- 2.78 0.008% * 8.0341% (0.72 1.00 0.02 0.02) = 0.001% HB2 GLU- 29 - HA THR 118 25.60 +/- 0.76 0.012% * 1.5481% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 20 structures by 1.98 A, eliminated. Peak unassigned. Peak 3290 (3.89, 3.69, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.718, support = 3.0, residual support = 35.6: O T HB THR 118 - HA THR 118 2.93 +/- 0.07 99.954% * 99.8099% (0.72 10.00 3.00 35.56) = 100.000% kept HA PHE 60 - HA THR 118 10.87 +/- 0.43 0.041% * 0.0218% (0.16 1.00 0.02 0.02) = 0.000% HB THR 39 - HA THR 118 17.32 +/- 0.46 0.002% * 0.0347% (0.25 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA THR 118 19.01 +/- 0.50 0.001% * 0.0512% (0.37 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HA THR 118 20.61 +/- 0.44 0.001% * 0.0512% (0.37 1.00 0.02 0.02) = 0.000% QB SER 13 - HA THR 118 24.75 +/- 1.81 0.000% * 0.0311% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.08 A, kept. Peak 3291 (7.19, 3.69, 26.01 ppm): 4 chemical-shift based assignments, quality = 0.846, support = 0.0199, residual support = 9.59: QD PHE 59 - HA THR 118 6.79 +/- 0.33 99.663% * 25.6201% (0.85 0.02 9.62) = 99.669% kept HE21 GLN 30 - HA THR 118 20.16 +/- 1.32 0.156% * 26.1376% (0.87 0.02 0.02) = 0.159% HD1 TRP 27 - HA THR 118 21.43 +/- 0.70 0.105% * 25.6201% (0.85 0.02 0.02) = 0.105% HH2 TRP 49 - HA THR 118 22.77 +/- 1.00 0.075% * 22.6222% (0.75 0.02 0.02) = 0.067% Distance limit 3.37 A violated in 20 structures by 3.42 A, eliminated. Peak unassigned. Peak 3292 (7.48, 3.69, 26.01 ppm): 3 chemical-shift based assignments, quality = 0.471, support = 0.02, residual support = 0.02: HN LEU 123 - HA THR 118 6.66 +/- 0.18 99.872% * 43.4534% (0.47 0.02 0.02) = 99.919% kept HZ2 TRP 49 - HA THR 118 23.49 +/- 1.68 0.059% * 40.2018% (0.44 0.02 0.02) = 0.055% HE21 GLN 17 - HA THR 118 22.61 +/- 1.11 0.070% * 16.3448% (0.18 0.02 0.02) = 0.026% Distance limit 3.75 A violated in 20 structures by 2.91 A, eliminated. Peak unassigned. Peak 3293 (7.93, 3.69, 26.01 ppm): 5 chemical-shift based assignments, quality = 0.508, support = 5.9, residual support = 41.9: O HN ILE 119 - HA THR 118 3.58 +/- 0.03 99.990% * 98.7764% (0.51 5.90 41.86) = 100.000% kept HN CYS 21 - HA THR 118 20.43 +/- 0.41 0.003% * 0.5704% (0.87 0.02 0.02) = 0.000% HN LYS+ 33 - HA THR 118 21.90 +/- 0.67 0.002% * 0.3346% (0.51 0.02 0.02) = 0.000% HN ILE 89 - HA THR 118 20.33 +/- 0.49 0.003% * 0.2016% (0.31 0.02 0.02) = 0.000% HN SER 37 - HA THR 118 21.35 +/- 0.49 0.002% * 0.1170% (0.18 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.16 A, kept. Peak 3294 (8.20, 3.69, 26.01 ppm): 4 chemical-shift based assignments, quality = 0.508, support = 3.74, residual support = 35.6: O HN THR 118 - HA THR 118 2.84 +/- 0.04 99.449% * 98.1674% (0.51 3.74 35.56) = 99.998% kept HN GLN 116 - HA THR 118 6.80 +/- 0.12 0.529% * 0.2861% (0.28 0.02 0.02) = 0.002% HN PHE 60 - HA THR 118 11.62 +/- 0.36 0.022% * 0.7423% (0.72 0.02 0.02) = 0.000% HN GLU- 15 - HA THR 118 23.92 +/- 0.85 0.000% * 0.8041% (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 = 0.377, support = 3.03, residual support = 35.6: O T HA THR 118 - HB THR 118 2.93 +/- 0.07 95.930% * 73.7480% (0.38 10.00 3.00 35.56) = 98.568% kept HA ILE 119 - HB THR 118 5.05 +/- 0.20 3.980% * 25.8331% (0.53 1.00 5.00 41.86) = 1.432% kept HD3 PRO 58 - HB THR 118 10.91 +/- 0.65 0.041% * 0.0956% (0.49 1.00 0.02 0.02) = 0.000% HA2 GLY 109 - HB THR 118 10.55 +/- 0.42 0.045% * 0.0303% (0.15 1.00 0.02 0.02) = 0.000% HA VAL 75 - HB THR 118 18.19 +/- 0.55 0.002% * 0.1502% (0.76 1.00 0.02 0.02) = 0.000% HA ALA 84 - HB THR 118 18.64 +/- 0.67 0.002% * 0.0546% (0.28 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HB THR 118 23.04 +/- 0.71 0.000% * 0.0881% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.17 A, kept. Peak 3296 (1.11, 0.24, 62.25 ppm): 6 chemical-shift based assignments, quality = 0.528, support = 3.41, residual support = 12.0: QG1 VAL 107 - QG2 THR 118 1.98 +/- 0.26 90.868% * 30.5998% (0.51 2.96 5.30) = 81.690% kept HG13 ILE 119 - QG2 THR 118 3.42 +/- 0.58 9.115% * 68.3728% (0.62 5.45 41.86) = 18.310% kept HD3 LYS+ 112 - QG2 THR 118 9.07 +/- 0.95 0.014% * 0.3528% (0.87 0.02 0.02) = 0.000% HB3 LEU 31 - QG2 THR 118 14.14 +/- 0.94 0.001% * 0.2654% (0.65 0.02 0.02) = 0.000% QG1 VAL 24 - QG2 THR 118 15.71 +/- 0.97 0.000% * 0.3278% (0.80 0.02 0.02) = 0.000% QB ALA 20 - QG2 THR 118 13.38 +/- 0.42 0.001% * 0.0814% (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 = 4.61: T HB3 ASP- 105 - QG2 THR 118 3.29 +/- 0.20 94.810% * 80.5376% (0.25 10.00 1.50 4.65) = 99.004% kept QB LYS+ 106 - QG2 THR 118 5.51 +/- 0.19 4.521% * 16.9586% (0.51 1.00 1.55 2.32) = 0.994% HB ILE 56 - QG2 THR 118 9.16 +/- 0.30 0.225% * 0.3653% (0.85 1.00 0.02 0.02) = 0.001% HB3 PRO 58 - QG2 THR 118 10.31 +/- 0.40 0.108% * 0.2653% (0.62 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QG2 THR 118 12.03 +/- 0.55 0.043% * 0.3350% (0.78 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG2 THR 118 9.86 +/- 0.38 0.134% * 0.0860% (0.20 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 THR 118 11.96 +/- 2.42 0.101% * 0.0764% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG2 THR 118 14.61 +/- 0.57 0.013% * 0.3727% (0.87 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG2 THR 118 15.25 +/- 0.37 0.010% * 0.3854% (0.89 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QG2 THR 118 14.51 +/- 0.61 0.014% * 0.1450% (0.34 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 THR 118 15.03 +/- 0.83 0.012% * 0.0963% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 THR 118 17.33 +/- 0.33 0.005% * 0.1732% (0.40 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 THR 118 17.91 +/- 0.56 0.004% * 0.2032% (0.47 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.04 A, kept. Peak 3298 (2.25, 0.24, 62.25 ppm): 11 chemical-shift based assignments, quality = 0.596, support = 2.62, residual support = 15.7: T HB2 ASP- 105 - QG2 THR 118 3.15 +/- 0.25 56.685% * 63.7789% (0.51 10.00 1.50 4.65) = 70.292% kept HG12 ILE 119 - QG2 THR 118 3.36 +/- 0.55 43.010% * 35.5242% (0.80 1.00 5.27 41.86) = 29.707% kept HB2 ASP- 44 - QG2 THR 118 8.40 +/- 0.49 0.189% * 0.0564% (0.34 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - QG2 THR 118 9.66 +/- 0.82 0.078% * 0.0731% (0.44 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QG2 THR 118 13.31 +/- 0.79 0.012% * 0.1387% (0.83 1.00 0.02 0.02) = 0.000% QG GLN 90 - QG2 THR 118 15.56 +/- 0.77 0.004% * 0.0850% (0.51 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QG2 THR 118 14.06 +/- 0.72 0.008% * 0.0418% (0.25 1.00 0.02 0.02) = 0.000% QG GLU- 15 - QG2 THR 118 14.85 +/- 1.22 0.007% * 0.0418% (0.25 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QG2 THR 118 18.91 +/- 0.61 0.001% * 0.1472% (0.88 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QG2 THR 118 16.46 +/- 0.73 0.003% * 0.0512% (0.31 1.00 0.02 0.02) = 0.000% QG GLU- 14 - QG2 THR 118 17.49 +/- 1.03 0.002% * 0.0618% (0.37 1.00 0.02 0.02) = 0.000% Distance limit 3.22 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 = 0.403, support = 4.4, residual support = 38.6: O T HA THR 118 - QG2 THR 118 2.84 +/- 0.15 59.320% * 41.5367% (0.34 10.00 3.82 35.56) = 51.046% kept T HA ILE 119 - QG2 THR 118 3.04 +/- 0.15 40.581% * 58.2274% (0.47 10.00 5.01 41.86) = 48.954% kept HD3 PRO 58 - QG2 THR 118 9.09 +/- 0.20 0.054% * 0.0539% (0.44 1.00 0.02 0.02) = 0.000% HA2 GLY 109 - QG2 THR 118 9.71 +/- 0.29 0.037% * 0.0171% (0.14 1.00 0.02 0.02) = 0.000% HA VAL 75 - QG2 THR 118 13.88 +/- 0.42 0.004% * 0.0846% (0.69 1.00 0.02 0.02) = 0.000% HA ALA 84 - QG2 THR 118 14.71 +/- 0.57 0.003% * 0.0308% (0.25 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QG2 THR 118 19.24 +/- 0.51 0.001% * 0.0496% (0.40 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 = 3.82, residual support = 35.6: O T HB THR 118 - QG2 THR 118 2.17 +/- 0.01 99.853% * 99.8099% (0.72 10.00 3.82 35.56) = 100.000% kept HA PHE 60 - QG2 THR 118 6.52 +/- 0.33 0.143% * 0.0218% (0.16 1.00 0.02 0.02) = 0.000% HA ILE 89 - QG2 THR 118 13.68 +/- 0.42 0.002% * 0.0512% (0.37 1.00 0.02 0.02) = 0.000% HB THR 39 - QG2 THR 118 12.93 +/- 0.39 0.002% * 0.0347% (0.25 1.00 0.02 0.02) = 0.000% HB3 SER 37 - QG2 THR 118 15.74 +/- 0.42 0.001% * 0.0512% (0.37 1.00 0.02 0.02) = 0.000% QB SER 13 - QG2 THR 118 18.89 +/- 1.45 0.000% * 0.0311% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.92 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 = 1.34, residual support = 4.07: HD2 HIS 122 - QG2 THR 118 2.88 +/- 0.25 99.689% * 97.4122% (0.90 1.34 4.07) = 99.997% kept HE22 GLN 116 - QG2 THR 118 8.48 +/- 0.56 0.185% * 1.4472% (0.89 0.02 0.02) = 0.003% QD PHE 45 - QG2 THR 118 8.97 +/- 0.32 0.123% * 0.5443% (0.34 0.02 0.02) = 0.001% HE22 GLN 17 - QG2 THR 118 17.61 +/- 0.92 0.002% * 0.5963% (0.37 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.07 A, kept. Peak 3302 (7.19, 0.24, 62.25 ppm): 4 chemical-shift based assignments, quality = 0.848, support = 2.44, residual support = 9.62: QD PHE 59 - QG2 THR 118 3.67 +/- 0.10 99.938% * 97.6723% (0.85 2.44 9.62) = 99.999% kept HE21 GLN 30 - QG2 THR 118 14.31 +/- 1.11 0.032% * 0.8180% (0.87 0.02 0.02) = 0.000% HD1 TRP 27 - QG2 THR 118 15.41 +/- 0.57 0.019% * 0.8018% (0.85 0.02 0.02) = 0.000% HH2 TRP 49 - QG2 THR 118 16.90 +/- 0.76 0.011% * 0.7080% (0.75 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.33 A, kept. Peak 3303 (0.25, 3.69, 66.88 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 5.01, residual support = 41.9: T QG2 THR 118 - HA ILE 119 3.04 +/- 0.15 100.000% *100.0000% (0.57 10.00 5.01 41.86) = 100.000% kept Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 3304 (1.49, 3.69, 66.88 ppm): 8 chemical-shift based assignments, quality = 0.461, support = 0.0198, residual support = 38.5: QB ALA 120 - HA ILE 119 5.01 +/- 0.02 78.742% * 9.2332% (0.45 0.02 49.02) = 77.192% kept HD2 LYS+ 121 - HA ILE 119 7.57 +/- 0.75 7.954% * 12.4912% (0.61 0.02 0.98) = 10.548% kept HG LEU 115 - HA ILE 119 7.64 +/- 0.59 7.146% * 9.2332% (0.45 0.02 8.09) = 7.005% kept QD LYS+ 66 - HA ILE 119 8.40 +/- 0.70 4.257% * 5.1353% (0.25 0.02 0.02) = 2.321% kept HB3 LEU 40 - HA ILE 119 10.06 +/- 0.57 1.307% * 14.1465% (0.69 0.02 0.02) = 1.964% kept HG2 LYS+ 65 - HA ILE 119 12.06 +/- 0.59 0.435% * 14.1465% (0.69 0.02 0.02) = 0.654% HB2 LYS+ 74 - HA ILE 119 14.97 +/- 0.74 0.116% * 19.8751% (0.97 0.02 0.02) = 0.245% QG2 THR 26 - HA ILE 119 17.63 +/- 0.43 0.042% * 15.7389% (0.76 0.02 0.02) = 0.071% Distance limit 3.74 A violated in 20 structures by 1.08 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 = 13.0: QD PHE 59 - HA ILE 119 5.14 +/- 0.27 99.883% * 25.6201% (0.95 0.02 12.99) = 99.883% kept HE21 GLN 30 - HA ILE 119 17.42 +/- 1.53 0.078% * 26.1376% (0.97 0.02 0.02) = 0.079% HD1 TRP 27 - HA ILE 119 20.49 +/- 0.95 0.026% * 25.6201% (0.95 0.02 0.02) = 0.026% HH2 TRP 49 - HA ILE 119 23.11 +/- 1.03 0.013% * 22.6222% (0.84 0.02 0.02) = 0.012% Distance limit 3.17 A violated in 20 structures by 1.97 A, eliminated. Peak unassigned. Peak 3306 (7.92, 3.69, 66.88 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 8.22, residual support = 254.5: O HN ILE 119 - HA ILE 119 2.79 +/- 0.02 99.996% * 99.3902% (0.98 8.22 254.53) = 100.000% kept HN CYS 21 - HA ILE 119 17.78 +/- 0.52 0.002% * 0.2061% (0.84 0.02 0.02) = 0.000% HN SER 37 - HA ILE 119 19.46 +/- 0.60 0.001% * 0.1596% (0.65 0.02 0.02) = 0.000% HN ILE 89 - HA ILE 119 21.11 +/- 0.48 0.001% * 0.2061% (0.84 0.02 0.02) = 0.000% HN LYS+ 33 - HA ILE 119 19.89 +/- 0.57 0.001% * 0.0381% (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 = 0.298, support = 4.45, residual support = 39.4: O HN ALA 120 - HA ILE 119 3.63 +/- 0.01 85.230% * 39.8752% (0.18 5.13 49.02) = 80.284% kept HN LEU 123 - HA ILE 119 4.96 +/- 0.36 14.292% * 58.3686% (0.80 1.64 0.46) = 19.706% kept HN ALA 124 - HA ILE 119 8.73 +/- 0.55 0.473% * 0.8693% (0.98 0.02 0.02) = 0.010% HE21 GLN 17 - HA ILE 119 18.34 +/- 1.11 0.006% * 0.8869% (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 = 2.35, residual support = 14.2: HA GLN 116 - HB ILE 119 2.74 +/- 0.47 99.977% * 96.3144% (0.84 2.35 14.21) = 100.000% kept HA VAL 70 - HB ILE 119 13.33 +/- 0.80 0.012% * 0.8192% (0.84 0.02 0.02) = 0.000% HA VAL 18 - HB ILE 119 14.70 +/- 0.57 0.006% * 0.4466% (0.46 0.02 0.02) = 0.000% HA1 GLY 16 - HB ILE 119 16.37 +/- 0.86 0.004% * 0.2620% (0.27 0.02 0.02) = 0.000% HB2 SER 37 - HB ILE 119 21.17 +/- 0.76 0.001% * 0.5492% (0.56 0.02 0.02) = 0.000% HA LYS+ 33 - HB ILE 119 23.51 +/- 0.59 0.000% * 0.6164% (0.63 0.02 0.02) = 0.000% HA GLU- 29 - HB ILE 119 25.97 +/- 0.63 0.000% * 0.4806% (0.49 0.02 0.02) = 0.000% HA SER 48 - HB ILE 119 22.82 +/- 1.00 0.000% * 0.1310% (0.13 0.02 0.02) = 0.000% HB2 SER 82 - HB ILE 119 27.87 +/- 1.08 0.000% * 0.3806% (0.39 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.01 A, kept. Peak 3309 (7.44, 2.03, 38.31 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 5.1, residual support = 49.0: HN ALA 120 - HB ILE 119 2.57 +/- 0.11 85.361% * 98.5719% (0.53 5.11 49.02) = 99.972% kept HE21 GLN 116 - HB ILE 119 3.95 +/- 0.98 14.126% * 0.1587% (0.22 0.02 14.21) = 0.027% HN LEU 123 - HB ILE 119 6.17 +/- 0.34 0.465% * 0.1965% (0.27 0.02 0.46) = 0.001% HN ALA 124 - HB ILE 119 9.60 +/- 0.55 0.034% * 0.5097% (0.69 0.02 0.02) = 0.000% HN ALA 57 - HB ILE 119 11.33 +/- 0.84 0.014% * 0.1260% (0.17 0.02 0.02) = 0.000% HE21 GLN 17 - HB ILE 119 19.42 +/- 1.14 0.001% * 0.4372% (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 = 7.54, residual support = 254.5: O HN ILE 119 - HB ILE 119 2.35 +/- 0.15 99.999% * 99.3356% (0.85 7.54 254.53) = 100.000% kept HN CYS 21 - HB ILE 119 19.36 +/- 0.75 0.000% * 0.2245% (0.72 0.02 0.02) = 0.000% HN ILE 89 - HB ILE 119 22.47 +/- 0.66 0.000% * 0.2245% (0.72 0.02 0.02) = 0.000% HN SER 37 - HB ILE 119 22.30 +/- 0.64 0.000% * 0.1739% (0.56 0.02 0.02) = 0.000% HN LYS+ 33 - HB ILE 119 22.59 +/- 0.60 0.000% * 0.0415% (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 = 49.0: HA ALA 120 - QG2 ILE 119 3.40 +/- 0.22 97.558% * 94.8991% (0.57 3.84 49.02) = 99.992% kept HA LYS+ 65 - QG2 ILE 119 8.53 +/- 0.41 0.445% * 0.8252% (0.95 0.02 0.02) = 0.004% HA LYS+ 121 - QG2 ILE 119 6.60 +/- 0.18 1.899% * 0.1726% (0.20 0.02 0.98) = 0.004% HA2 GLY 16 - QG2 ILE 119 12.66 +/- 0.56 0.041% * 0.7823% (0.90 0.02 0.02) = 0.000% HD2 PRO 52 - QG2 ILE 119 16.08 +/- 0.67 0.010% * 0.6667% (0.76 0.02 0.02) = 0.000% HB THR 94 - QG2 ILE 119 13.46 +/- 0.37 0.027% * 0.2175% (0.25 0.02 0.02) = 0.000% HA GLN 32 - QG2 ILE 119 19.24 +/- 0.81 0.003% * 0.4939% (0.57 0.02 0.02) = 0.000% QB SER 85 - QG2 ILE 119 21.01 +/- 0.43 0.002% * 0.7823% (0.90 0.02 0.02) = 0.000% QB SER 48 - QG2 ILE 119 18.69 +/- 0.54 0.004% * 0.2976% (0.34 0.02 0.02) = 0.000% HA SER 48 - QG2 ILE 119 19.13 +/- 0.67 0.003% * 0.2692% (0.31 0.02 0.02) = 0.000% HA2 GLY 51 - QG2 ILE 119 17.38 +/- 0.68 0.006% * 0.1346% (0.15 0.02 0.02) = 0.000% HA ALA 88 - QG2 ILE 119 21.58 +/- 0.37 0.002% * 0.4590% (0.53 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.07 A, kept. Peak 3312 (7.44, 0.96, 17.56 ppm): 6 chemical-shift based assignments, quality = 0.594, support = 5.65, residual support = 46.9: HN ALA 120 - QG2 ILE 119 3.21 +/- 0.27 68.126% * 77.3665% (0.61 5.76 49.02) = 95.690% kept HN LEU 123 - QG2 ILE 119 4.48 +/- 0.35 10.781% * 21.7763% (0.31 3.19 0.46) = 4.262% kept HE21 GLN 116 - QG2 ILE 119 4.31 +/- 0.88 19.848% * 0.1105% (0.25 0.02 14.21) = 0.040% HN ALA 124 - QG2 ILE 119 6.71 +/- 0.57 1.111% * 0.3548% (0.80 0.02 0.02) = 0.007% HN ALA 57 - QG2 ILE 119 9.57 +/- 0.73 0.125% * 0.0877% (0.20 0.02 0.02) = 0.000% HE21 GLN 17 - QG2 ILE 119 14.57 +/- 0.97 0.009% * 0.3043% (0.69 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 3313 (7.91, 0.96, 17.56 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 7.87, residual support = 254.5: HN ILE 119 - QG2 ILE 119 3.67 +/- 0.05 99.967% * 99.2743% (0.80 7.87 254.53) = 100.000% kept HN SER 37 - QG2 ILE 119 17.36 +/- 0.67 0.009% * 0.3143% (1.00 0.02 0.02) = 0.000% HN CYS 21 - QG2 ILE 119 15.34 +/- 0.56 0.019% * 0.1074% (0.34 0.02 0.02) = 0.000% HN ILE 89 - QG2 ILE 119 19.31 +/- 0.39 0.005% * 0.3040% (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 = 0.859, support = 2.02, residual support = 7.41: QD2 LEU 115 - HG12 ILE 119 2.38 +/- 0.59 81.829% * 61.5273% (0.90 2.04 8.09) = 88.452% kept QD1 LEU 63 - HG12 ILE 119 3.42 +/- 0.63 18.154% * 36.2046% (0.57 1.90 2.17) = 11.547% kept QD1 LEU 104 - HG12 ILE 119 10.94 +/- 0.69 0.011% * 0.6731% (1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HG12 ILE 119 13.99 +/- 0.78 0.003% * 0.3811% (0.57 0.02 0.02) = 0.000% QD2 LEU 80 - HG12 ILE 119 18.28 +/- 1.17 0.000% * 0.6213% (0.92 0.02 0.02) = 0.000% QG1 VAL 83 - HG12 ILE 119 17.74 +/- 0.97 0.001% * 0.4888% (0.73 0.02 0.02) = 0.000% QG2 ILE 89 - HG12 ILE 119 14.20 +/- 0.70 0.002% * 0.1039% (0.15 0.02 0.02) = 0.000% Distance limit 3.59 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 = 0.695, support = 1.82, residual support = 4.48: QD1 LEU 63 - HG13 ILE 119 2.39 +/- 0.58 77.600% * 30.2867% (0.57 1.57 2.17) = 60.899% kept QD2 LEU 115 - HG13 ILE 119 3.38 +/- 0.67 22.382% * 67.4227% (0.90 2.21 8.09) = 39.101% kept QD1 LEU 104 - HG13 ILE 119 10.34 +/- 0.74 0.012% * 0.6797% (1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HG13 ILE 119 12.99 +/- 0.70 0.004% * 0.3848% (0.57 0.02 0.02) = 0.000% QD2 LEU 80 - HG13 ILE 119 17.64 +/- 0.93 0.001% * 0.6275% (0.92 0.02 0.02) = 0.000% QG1 VAL 83 - HG13 ILE 119 17.16 +/- 0.80 0.001% * 0.4936% (0.73 0.02 0.02) = 0.000% QG2 ILE 89 - HG13 ILE 119 14.19 +/- 0.54 0.002% * 0.1049% (0.15 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 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 7.37 +/- 0.79 100.000% *100.0000% (0.69 0.02 0.02) = 100.000% kept Distance limit 3.51 A violated in 20 structures by 3.86 A, eliminated. Peak unassigned. Peak 3317 (7.19, 1.12, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 1.97, residual support = 13.0: QD PHE 59 - HG13 ILE 119 3.36 +/- 0.40 99.987% * 97.1315% (0.95 1.97 12.99) = 100.000% kept HE21 GLN 30 - HG13 ILE 119 17.00 +/- 1.81 0.009% * 1.0080% (0.97 0.02 0.02) = 0.000% HD1 TRP 27 - HG13 ILE 119 20.13 +/- 1.14 0.003% * 0.9880% (0.95 0.02 0.02) = 0.000% HH2 TRP 49 - HG13 ILE 119 21.42 +/- 1.20 0.002% * 0.8724% (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 = 7.09, residual support = 254.5: HN ILE 119 - HG13 ILE 119 3.21 +/- 0.57 99.987% * 99.1946% (0.80 7.09 254.53) = 100.000% kept HN CYS 21 - HG13 ILE 119 16.64 +/- 0.85 0.009% * 0.1192% (0.34 0.02 0.02) = 0.000% HN SER 37 - HG13 ILE 119 20.41 +/- 0.80 0.002% * 0.3488% (1.00 0.02 0.02) = 0.000% HN ILE 89 - HG13 ILE 119 20.28 +/- 0.65 0.002% * 0.3374% (0.97 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 3319 (7.20, 2.26, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 2.82, residual support = 13.0: QD PHE 59 - HG12 ILE 119 2.74 +/- 0.47 99.997% * 98.6366% (0.84 2.82 12.99) = 100.000% kept HE21 GLN 30 - HG12 ILE 119 18.29 +/- 1.86 0.002% * 0.4070% (0.49 0.02 0.02) = 0.000% HD1 TRP 27 - HG12 ILE 119 21.03 +/- 1.33 0.001% * 0.6984% (0.84 0.02 0.02) = 0.000% HH2 TRP 49 - HG12 ILE 119 20.99 +/- 1.21 0.001% * 0.2581% (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 = 7.8, residual support = 254.5: HN ILE 119 - HG12 ILE 119 2.40 +/- 0.18 99.999% * 99.2680% (0.80 7.80 254.53) = 100.000% kept HN ILE 89 - HG12 ILE 119 20.35 +/- 0.81 0.000% * 0.3066% (0.97 0.02 0.02) = 0.000% HN CYS 21 - HG12 ILE 119 17.66 +/- 1.00 0.001% * 0.1084% (0.34 0.02 0.02) = 0.000% HN SER 37 - HG12 ILE 119 21.83 +/- 0.86 0.000% * 0.3170% (1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 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 6.90 +/- 0.83 100.000% *100.0000% (0.66 0.02 0.02) = 100.000% kept Distance limit 2.99 A violated in 20 structures by 3.91 A, eliminated. Peak unassigned. Peak 3322 (0.61, 1.02, 16.06 ppm): 7 chemical-shift based assignments, quality = 0.304, support = 3.31, residual support = 5.87: QD2 LEU 115 - QD1 ILE 119 2.12 +/- 0.52 66.492% * 43.3512% (0.40 1.00 4.45 8.09) = 62.466% kept T QD1 LEU 63 - QD1 ILE 119 2.43 +/- 0.37 33.496% * 51.7071% (0.15 10.00 1.41 2.17) = 37.533% kept T QD1 LEU 104 - QD1 ILE 119 9.75 +/- 0.64 0.006% * 3.2563% (0.66 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - QD1 ILE 119 11.27 +/- 0.63 0.003% * 0.7314% (0.15 10.00 0.02 0.02) = 0.000% QG2 ILE 89 - QD1 ILE 119 12.00 +/- 0.41 0.002% * 0.2684% (0.55 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QD1 ILE 119 14.72 +/- 0.63 0.000% * 0.4730% (0.96 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QD1 ILE 119 14.95 +/- 0.84 0.001% * 0.2125% (0.43 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 3323 (4.03, 1.02, 16.06 ppm): 7 chemical-shift based assignments, quality = 0.508, support = 3.96, residual support = 14.2: T HA GLN 116 - QD1 ILE 119 3.10 +/- 0.37 99.748% * 99.4587% (0.51 10.00 3.96 14.21) = 100.000% kept HA VAL 70 - QD1 ILE 119 10.55 +/- 0.91 0.114% * 0.0995% (0.51 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - QD1 ILE 119 12.32 +/- 0.63 0.030% * 0.1514% (0.77 1.00 0.02 0.02) = 0.000% HA VAL 18 - QD1 ILE 119 10.22 +/- 0.51 0.098% * 0.0256% (0.13 1.00 0.02 0.02) = 0.000% HB2 SER 37 - QD1 ILE 119 17.09 +/- 0.86 0.005% * 0.1886% (0.96 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QD1 ILE 119 18.55 +/- 0.74 0.003% * 0.0471% (0.24 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QD1 ILE 119 20.14 +/- 0.73 0.002% * 0.0292% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.11 A, kept. Peak 3324 (6.72, 1.02, 16.06 ppm): 2 chemical-shift based assignments, quality = 0.818, support = 0.02, residual support = 0.02: T HZ PHE 72 - QD1 ILE 119 6.57 +/- 0.74 49.440% * 81.6578% (0.96 10.00 0.02 0.02) = 81.320% kept T QD PHE 72 - QD1 ILE 119 6.53 +/- 0.57 50.560% * 18.3422% (0.21 10.00 0.02 0.02) = 18.680% kept Distance limit 3.21 A violated in 20 structures by 2.53 A, eliminated. Peak unassigned. Peak 3325 (7.00, 1.02, 16.06 ppm): 3 chemical-shift based assignments, quality = 0.508, support = 0.0199, residual support = 0.0199: QD PHE 95 - QD1 ILE 119 4.83 +/- 0.43 69.965% * 23.3518% (0.47 0.02 0.02) = 65.074% kept QE PHE 72 - QD1 ILE 119 5.59 +/- 0.42 29.875% * 29.0981% (0.59 0.02 0.02) = 34.625% kept HN ALA 47 - QD1 ILE 119 13.49 +/- 0.63 0.159% * 47.5501% (0.96 0.02 0.02) = 0.301% Distance limit 3.26 A violated in 19 structures by 1.28 A, eliminated. Peak unassigned. Peak 3326 (7.23, 1.02, 16.06 ppm): 3 chemical-shift based assignments, quality = 0.853, support = 1.41, residual support = 12.6: HN HIS 122 - QD1 ILE 119 6.04 +/- 0.83 17.769% * 98.0522% (0.87 1.44 12.59) = 97.621% kept HN PHE 59 - QD1 ILE 119 4.21 +/- 0.76 82.211% * 0.5162% (0.33 0.02 12.99) = 2.378% kept HH2 TRP 87 - QD1 ILE 119 16.41 +/- 0.95 0.020% * 1.4316% (0.91 0.02 0.02) = 0.002% Distance limit 3.40 A violated in 3 structures by 0.48 A, kept. Peak 3327 (7.92, 1.02, 16.06 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.95, residual support = 254.5: HN ILE 119 - QD1 ILE 119 3.50 +/- 0.56 99.945% * 99.2799% (0.95 6.95 254.53) = 100.000% kept HN CYS 21 - QD1 ILE 119 13.90 +/- 0.65 0.033% * 0.2433% (0.81 0.02 0.02) = 0.000% HN ILE 89 - QD1 ILE 119 17.30 +/- 0.59 0.008% * 0.2433% (0.81 0.02 0.02) = 0.000% HN SER 37 - QD1 ILE 119 17.93 +/- 0.89 0.006% * 0.1885% (0.62 0.02 0.02) = 0.000% HN LYS+ 33 - QD1 ILE 119 17.62 +/- 0.74 0.007% * 0.0449% (0.15 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.16 A, kept. Peak 3328 (0.88, 3.95, 55.35 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 5.35, residual support = 27.6: T QD1 LEU 123 - HA ALA 120 2.45 +/- 0.54 99.722% * 99.1996% (0.45 10.00 5.35 27.61) = 100.000% kept QG1 VAL 70 - HA ALA 120 8.32 +/- 0.75 0.163% * 0.1520% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HA ALA 120 9.07 +/- 0.91 0.082% * 0.2169% (0.98 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HA ALA 120 14.29 +/- 1.02 0.005% * 0.1772% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA ALA 120 11.15 +/- 0.41 0.021% * 0.0388% (0.18 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA ALA 120 15.11 +/- 0.87 0.004% * 0.0992% (0.45 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HA ALA 120 15.93 +/- 0.25 0.003% * 0.1164% (0.53 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 = 0.698, support = 4.15, residual support = 25.1: HN LEU 123 - HA ALA 120 2.85 +/- 0.31 48.014% * 83.6358% (0.80 4.26 27.61) = 83.513% kept O HN ALA 120 - HA ALA 120 2.79 +/- 0.04 51.487% * 15.3925% (0.18 3.58 12.22) = 16.482% kept HN ALA 124 - HA ALA 120 6.02 +/- 0.24 0.498% * 0.4810% (0.98 0.02 0.02) = 0.005% HE21 GLN 17 - HA ALA 120 21.09 +/- 1.26 0.000% * 0.4907% (1.00 0.02 0.02) = 0.000% Distance limit 3.10 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 = 6.3, residual support = 314.6: O HN LYS+ 121 - HA LYS+ 121 2.79 +/- 0.03 99.996% * 99.2733% (0.45 6.30 314.59) = 100.000% kept HN LYS+ 121 - HA LYS+ 65 15.28 +/- 0.50 0.004% * 0.0198% (0.03 0.02 0.02) = 0.000% HZ2 TRP 49 - HA LYS+ 121 28.15 +/- 1.69 0.000% * 0.6652% (0.95 0.02 0.02) = 0.000% HZ2 TRP 49 - HA LYS+ 65 26.86 +/- 1.60 0.000% * 0.0418% (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 = 0.871, support = 2.59, residual support = 7.88: HA THR 118 - HB2 LYS+ 121 2.54 +/- 0.65 96.789% * 42.9825% (0.87 2.57 8.18) = 95.860% kept HA ILE 119 - HB2 LYS+ 121 5.14 +/- 0.28 3.206% * 56.0404% (0.97 3.01 0.98) = 4.140% kept HA2 GLY 109 - HB2 LYS+ 121 15.41 +/- 0.54 0.004% * 0.2185% (0.57 0.02 0.02) = 0.000% HA ALA 84 - HB2 LYS+ 121 22.01 +/- 0.82 0.001% * 0.2950% (0.76 0.02 0.02) = 0.000% HA VAL 75 - HB2 LYS+ 121 21.17 +/- 0.62 0.001% * 0.1073% (0.28 0.02 0.02) = 0.000% HB2 TRP 49 - HB2 LYS+ 121 27.97 +/- 0.74 0.000% * 0.3563% (0.92 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.01 A, kept. Peak 3333 (3.69, 1.52, 32.89 ppm): 6 chemical-shift based assignments, quality = 0.72, support = 2.15, residual support = 8.13: T HA THR 118 - HB3 LYS+ 121 2.83 +/- 0.64 96.699% * 85.5352% (0.72 10.00 2.16 8.18) = 99.437% kept HA ILE 119 - HB3 LYS+ 121 5.32 +/- 0.26 3.294% * 14.2152% (0.81 1.00 2.99 0.98) = 0.563% HA2 GLY 109 - HB3 LYS+ 121 15.65 +/- 0.56 0.005% * 0.0558% (0.47 1.00 0.02 0.02) = 0.000% HA ALA 84 - HB3 LYS+ 121 22.05 +/- 0.79 0.001% * 0.0754% (0.64 1.00 0.02 0.02) = 0.000% HA VAL 75 - HB3 LYS+ 121 21.23 +/- 0.53 0.001% * 0.0274% (0.23 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HB3 LYS+ 121 28.21 +/- 0.72 0.000% * 0.0910% (0.77 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.01 A, kept. Peak 3334 (7.51, 1.52, 32.89 ppm): 2 chemical-shift based assignments, quality = 0.749, support = 6.3, residual support = 314.6: O HN LYS+ 121 - HB3 LYS+ 121 2.72 +/- 0.55 100.000% * 99.8674% (0.75 6.30 314.59) = 100.000% kept HZ2 TRP 49 - HB3 LYS+ 121 25.75 +/- 1.61 0.000% * 0.1326% (0.31 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.01 A, kept. Peak 3335 (7.23, 1.52, 32.89 ppm): 3 chemical-shift based assignments, quality = 0.749, support = 6.52, residual support = 49.2: HN HIS 122 - HB3 LYS+ 121 3.47 +/- 0.24 99.961% * 99.5615% (0.75 6.52 49.17) = 100.000% kept HN PHE 59 - HB3 LYS+ 121 13.43 +/- 0.54 0.035% * 0.1162% (0.28 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 LYS+ 121 18.40 +/- 0.95 0.005% * 0.3223% (0.79 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.01 A, kept. Peak 3336 (7.21, 1.66, 32.89 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 7.32, residual support = 49.2: HN HIS 122 - HB2 LYS+ 121 3.45 +/- 0.22 99.437% * 99.2287% (0.41 7.32 49.17) = 99.999% kept QD PHE 59 - HB2 LYS+ 121 8.43 +/- 0.51 0.557% * 0.2251% (0.34 0.02 0.02) = 0.001% HH2 TRP 87 - HB2 LYS+ 121 18.53 +/- 1.05 0.004% * 0.3211% (0.49 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 LYS+ 121 21.95 +/- 0.93 0.002% * 0.2251% (0.34 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.02 A, kept. Peak 3337 (7.50, 1.66, 32.89 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 6.8, residual support = 314.6: O HN LYS+ 121 - HB2 LYS+ 121 2.45 +/- 0.53 100.000% * 99.7244% (0.92 6.80 314.59) = 100.000% kept HZ2 TRP 49 - HB2 LYS+ 121 25.56 +/- 1.67 0.000% * 0.2756% (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 = 0.385, support = 0.843, residual support = 4.44: QD2 LEU 67 - HB2 HIS 122 5.87 +/- 2.86 30.926% * 19.8827% (0.41 0.54 0.39) = 36.147% kept QG2 ILE 119 - HB2 HIS 122 5.41 +/- 0.59 8.057% * 70.5630% (0.53 1.50 12.59) = 33.422% kept QD1 LEU 40 - HB2 HIS 122 3.70 +/- 1.35 60.906% * 8.4984% (0.20 0.48 0.29) = 30.428% kept QD2 LEU 71 - HB2 HIS 122 10.28 +/- 0.70 0.086% * 0.4459% (0.25 0.02 0.02) = 0.002% QD1 ILE 103 - HB2 HIS 122 12.19 +/- 1.31 0.025% * 0.6100% (0.34 0.02 0.02) = 0.001% Distance limit 3.42 A violated in 0 structures by 0.03 A, kept. Peak 3341 (0.61, 3.45, 31.73 ppm): 7 chemical-shift based assignments, quality = 0.583, support = 0.0199, residual support = 0.0199: QD1 LEU 104 - HB2 HIS 122 5.83 +/- 1.09 48.470% * 20.0916% (0.69 0.02 0.02) = 79.193% kept QD1 LEU 63 - HB2 HIS 122 5.72 +/- 0.75 48.172% * 4.5130% (0.15 0.02 0.02) = 17.679% kept QD2 LEU 115 - HB2 HIS 122 9.14 +/- 0.74 2.819% * 12.0248% (0.41 0.02 0.02) = 2.756% kept QD1 LEU 73 - HB2 HIS 122 12.37 +/- 0.69 0.400% * 4.5130% (0.15 0.02 0.02) = 0.147% QG1 VAL 83 - HB2 HIS 122 17.69 +/- 0.78 0.046% * 29.1845% (1.00 0.02 0.02) = 0.109% QG2 ILE 89 - HB2 HIS 122 16.96 +/- 0.57 0.059% * 16.5597% (0.57 0.02 0.02) = 0.079% QD2 LEU 80 - HB2 HIS 122 18.60 +/- 0.79 0.034% * 13.1134% (0.45 0.02 0.02) = 0.037% Distance limit 3.96 A violated in 16 structures by 0.90 A, eliminated. Peak unassigned. Peak 3342 (6.83, 3.45, 31.73 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.69, residual support = 72.8: O HD2 HIS 122 - HB2 HIS 122 3.90 +/- 0.06 99.819% * 99.0422% (1.00 3.69 72.84) = 99.999% kept HE22 GLN 116 - HB2 HIS 122 12.18 +/- 1.26 0.137% * 0.5356% (1.00 0.02 0.02) = 0.001% QD PHE 45 - HB2 HIS 122 14.66 +/- 0.69 0.037% * 0.2015% (0.38 0.02 0.02) = 0.000% HE22 GLN 17 - HB2 HIS 122 19.33 +/- 1.44 0.008% * 0.2207% (0.41 0.02 0.02) = 0.000% Distance limit 4.09 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 = 5.85, residual support = 72.8: O HN HIS 122 - HB2 HIS 122 3.61 +/- 0.08 99.536% * 99.0371% (0.41 5.85 72.84) = 99.999% kept QD PHE 59 - HB2 HIS 122 9.01 +/- 0.61 0.452% * 0.2810% (0.34 0.02 0.02) = 0.001% HH2 TRP 87 - HB2 HIS 122 17.80 +/- 1.12 0.008% * 0.4010% (0.49 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 HIS 122 19.73 +/- 1.15 0.004% * 0.2810% (0.34 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.01 A, kept. Peak 3344 (6.83, 2.76, 31.73 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.78, residual support = 72.8: O HD2 HIS 122 - HB3 HIS 122 2.86 +/- 0.16 99.933% * 99.0637% (1.00 3.78 72.84) = 100.000% kept HE22 GLN 116 - HB3 HIS 122 10.79 +/- 1.44 0.059% * 0.5236% (1.00 0.02 0.02) = 0.000% QD PHE 45 - HB3 HIS 122 14.24 +/- 0.68 0.007% * 0.1970% (0.38 0.02 0.02) = 0.000% HE22 GLN 17 - HB3 HIS 122 19.63 +/- 1.39 0.001% * 0.2158% (0.41 0.02 0.02) = 0.000% Distance limit 3.85 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 = 6.04, residual support = 72.8: O HN HIS 122 - HB3 HIS 122 2.51 +/- 0.19 99.989% * 99.5269% (0.90 6.04 72.84) = 100.000% kept HN PHE 59 - HB3 HIS 122 11.75 +/- 0.79 0.010% * 0.1254% (0.34 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 HIS 122 17.96 +/- 1.39 0.001% * 0.3477% (0.95 0.02 0.02) = 0.000% Distance limit 3.39 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 = 0.31, support = 0.816, residual support = 3.83: T QD1 LEU 40 - HB3 HIS 122 4.49 +/- 1.30 41.519% * 55.6016% (0.20 10.00 0.61 0.29) = 62.868% kept QG2 ILE 119 - HB3 HIS 122 4.34 +/- 0.79 33.643% * 31.3526% (0.53 1.00 1.30 12.59) = 28.725% kept QD2 LEU 67 - HB3 HIS 122 6.45 +/- 2.86 24.682% * 12.5056% (0.41 1.00 0.66 0.39) = 8.406% kept QD1 ILE 103 - HB3 HIS 122 12.13 +/- 1.53 0.086% * 0.3121% (0.34 1.00 0.02 0.02) = 0.001% QD2 LEU 71 - HB3 HIS 122 11.12 +/- 0.65 0.070% * 0.2281% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.04 A, kept. Peak 3347 (3.95, 1.85, 26.16 ppm): 10 chemical-shift based assignments, quality = 0.681, support = 3.16, residual support = 27.6: HA ALA 120 - HG LEU 123 2.28 +/- 0.69 99.443% * 94.9226% (0.68 1.00 3.16 27.61) = 99.998% kept HA LYS+ 121 - HG LEU 123 6.57 +/- 0.50 0.437% * 0.4158% (0.47 1.00 0.02 2.36) = 0.002% HA LYS+ 65 - HG LEU 123 12.07 +/- 1.33 0.059% * 0.5056% (0.57 1.00 0.02 0.02) = 0.000% QB SER 117 - HG LEU 123 9.01 +/- 0.63 0.053% * 0.2065% (0.23 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG LEU 123 16.46 +/- 1.45 0.006% * 0.5428% (0.62 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HG LEU 123 23.45 +/- 0.83 0.000% * 1.5093% (0.17 10.00 0.02 0.02) = 0.000% HB THR 94 - HG LEU 123 19.83 +/- 0.75 0.001% * 0.4626% (0.52 1.00 0.02 0.02) = 0.000% QB SER 48 - HG LEU 123 26.25 +/- 1.06 0.000% * 0.5250% (0.60 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HG LEU 123 25.02 +/- 0.91 0.000% * 0.3671% (0.42 1.00 0.02 0.02) = 0.000% QB SER 85 - HG LEU 123 28.29 +/- 0.85 0.000% * 0.5428% (0.62 1.00 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 3348 (7.48, 1.85, 26.16 ppm): 3 chemical-shift based assignments, quality = 0.361, support = 5.82, residual support = 202.9: HN LEU 123 - HG LEU 123 3.59 +/- 0.12 99.996% * 99.5550% (0.36 5.82 202.87) = 100.000% kept HE21 GLN 17 - HG LEU 123 19.91 +/- 1.63 0.004% * 0.1286% (0.14 0.02 0.02) = 0.000% HZ2 TRP 49 - HG LEU 123 28.66 +/- 1.85 0.000% * 0.3164% (0.33 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.02 A, kept. Peak 3349 (3.95, 1.63, 43.16 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.16, residual support = 27.6: HA ALA 120 - HB3 LEU 123 3.24 +/- 0.61 97.600% * 96.2297% (0.99 3.16 27.61) = 99.990% kept HA LYS+ 121 - HB3 LEU 123 6.24 +/- 0.55 2.214% * 0.4215% (0.69 0.02 2.36) = 0.010% QB SER 117 - HB3 LEU 123 9.90 +/- 0.61 0.145% * 0.2093% (0.34 0.02 0.02) = 0.000% HA LYS+ 65 - HB3 LEU 123 13.28 +/- 0.87 0.030% * 0.5125% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HB3 LEU 123 17.17 +/- 1.13 0.007% * 0.5503% (0.90 0.02 0.02) = 0.000% HB THR 94 - HB3 LEU 123 21.36 +/- 0.83 0.001% * 0.4689% (0.76 0.02 0.02) = 0.000% QB SER 48 - HB3 LEU 123 27.98 +/- 1.05 0.000% * 0.5323% (0.87 0.02 0.02) = 0.000% HA2 GLY 51 - HB3 LEU 123 27.11 +/- 1.07 0.000% * 0.3722% (0.61 0.02 0.02) = 0.000% QB SER 85 - HB3 LEU 123 29.42 +/- 0.82 0.000% * 0.5503% (0.90 0.02 0.02) = 0.000% HD2 PRO 52 - HB3 LEU 123 25.45 +/- 0.99 0.001% * 0.1530% (0.25 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.02 A, kept. Peak 3350 (7.46, 1.63, 43.16 ppm): 3 chemical-shift based assignments, quality = 0.81, support = 5.29, residual support = 125.6: O HN LEU 123 - HB3 LEU 123 3.26 +/- 0.52 39.236% * 68.8803% (0.98 5.82 202.87) = 58.964% kept HN ALA 124 - HB3 LEU 123 3.21 +/- 0.53 60.763% * 30.9539% (0.57 4.53 14.55) = 41.036% kept HE21 GLN 17 - HB3 LEU 123 21.08 +/- 1.23 0.001% * 0.1658% (0.69 0.02 0.02) = 0.000% Distance limit 3.08 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 = 3.17, residual support = 27.6: HA ALA 120 - HB2 LEU 123 2.24 +/- 0.53 99.000% * 88.7832% (0.99 1.00 3.17 27.61) = 99.957% kept T HA LYS+ 121 - HB2 LEU 123 5.09 +/- 0.47 0.954% * 3.8827% (0.69 10.00 0.02 2.36) = 0.042% T HA LYS+ 65 - HB2 LEU 123 13.60 +/- 0.83 0.007% * 4.7213% (0.84 10.00 0.02 0.02) = 0.000% QB SER 117 - HB2 LEU 123 8.89 +/- 0.64 0.037% * 0.1928% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 LEU 123 17.59 +/- 1.12 0.001% * 0.5069% (0.90 1.00 0.02 0.02) = 0.000% HB THR 94 - HB2 LEU 123 20.41 +/- 0.58 0.000% * 0.4320% (0.76 1.00 0.02 0.02) = 0.000% QB SER 48 - HB2 LEU 123 27.41 +/- 0.62 0.000% * 0.4903% (0.87 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 LEU 123 26.46 +/- 0.76 0.000% * 0.3428% (0.61 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 LEU 123 28.64 +/- 0.70 0.000% * 0.5069% (0.90 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 LEU 123 24.69 +/- 0.81 0.000% * 0.1409% (0.25 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 = 0.965, support = 6.12, residual support = 195.8: O HN LEU 123 - HB2 LEU 123 2.37 +/- 0.40 91.657% * 70.0123% (0.98 6.18 202.87) = 96.267% kept HN ALA 124 - HB2 LEU 123 4.08 +/- 0.27 8.342% * 29.8288% (0.57 4.56 14.55) = 3.733% kept HE21 GLN 17 - HB2 LEU 123 21.25 +/- 1.16 0.000% * 0.1589% (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 = 5.35, residual support = 27.6: T HA ALA 120 - QD1 LEU 123 2.45 +/- 0.54 95.893% * 98.4994% (0.57 10.00 5.35 27.61) = 99.998% kept HA LYS+ 121 - QD1 LEU 123 5.33 +/- 0.47 4.012% * 0.0344% (0.20 1.00 0.02 2.36) = 0.001% HA LYS+ 65 - QD1 LEU 123 9.12 +/- 1.02 0.078% * 0.1646% (0.95 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD1 LEU 123 12.62 +/- 1.20 0.012% * 0.1560% (0.90 1.00 0.02 0.02) = 0.000% T HA SER 48 - QD1 LEU 123 21.84 +/- 1.10 0.000% * 0.5370% (0.31 10.00 0.02 0.02) = 0.000% HB THR 94 - QD1 LEU 123 15.62 +/- 0.70 0.002% * 0.0434% (0.25 1.00 0.02 0.02) = 0.000% HA GLN 32 - QD1 LEU 123 19.07 +/- 1.17 0.001% * 0.0985% (0.57 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD1 LEU 123 18.99 +/- 0.96 0.001% * 0.1330% (0.76 1.00 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 123 22.56 +/- 0.71 0.000% * 0.1560% (0.90 1.00 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 123 21.07 +/- 0.95 0.000% * 0.0593% (0.34 1.00 0.02 0.02) = 0.000% HA ALA 88 - QD1 LEU 123 23.41 +/- 0.62 0.000% * 0.0915% (0.53 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 123 20.37 +/- 1.09 0.000% * 0.0268% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.31 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 = 0.582, support = 1.91, residual support = 9.63: O HN ALA 124 - QB ALA 124 2.34 +/- 0.36 98.453% * 28.4696% (0.57 1.88 9.43) = 96.222% kept HN LEU 123 - QB ALA 124 5.46 +/- 0.47 1.546% * 71.1635% (0.98 2.72 14.55) = 3.778% kept HE21 GLN 17 - QB ALA 124 18.28 +/- 1.63 0.001% * 0.3669% (0.69 0.02 0.02) = 0.000% Distance limit 3.25 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 = 0.978, support = 1.89, residual support = 9.51: O HN ALA 124 - HA ALA 124 2.62 +/- 0.27 98.729% * 45.5140% (0.98 1.88 9.43) = 98.555% kept HN LEU 123 - HA ALA 124 5.78 +/- 0.38 1.226% * 53.7375% (0.80 2.72 14.55) = 1.445% kept HN ALA 120 - HA ALA 124 10.10 +/- 0.34 0.038% * 0.0864% (0.18 0.02 0.02) = 0.000% HE21 GLN 17 - HA ALA 124 21.80 +/- 1.55 0.000% * 0.4932% (1.00 0.02 0.02) = 0.000% HE21 GLN 17 - HA ALA 34 15.72 +/- 1.75 0.003% * 0.0571% (0.12 0.02 0.02) = 0.000% HN ALA 124 - HA ALA 34 17.09 +/- 1.09 0.002% * 0.0560% (0.11 0.02 0.02) = 0.000% HN LEU 123 - HA ALA 34 16.87 +/- 0.69 0.002% * 0.0457% (0.09 0.02 0.02) = 0.000% HN ALA 120 - HA ALA 34 19.59 +/- 0.55 0.001% * 0.0100% (0.02 0.02 0.02) = 0.000% Distance limit 3.76 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 = 0.936, support = 4.91, residual support = 60.5: O HN ALA 124 - HA LEU 123 2.29 +/- 0.03 77.900% * 46.5438% (0.98 4.47 14.55) = 75.620% kept O HN LEU 123 - HA LEU 123 2.83 +/- 0.06 21.970% * 53.2066% (0.80 6.26 202.87) = 24.380% kept HN ALA 120 - HA LEU 123 6.69 +/- 0.29 0.130% * 0.0372% (0.18 0.02 27.61) = 0.000% HE21 GLN 17 - HA LEU 123 19.20 +/- 1.19 0.000% * 0.2124% (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 13.08 +/- 0.83 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 3.19 A violated in 20 structures by 9.90 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 = 22.5: O HN ILE 103 - HA LYS+ 102 2.25 +/- 0.10 99.999% * 99.1197% (0.69 5.98 22.45) = 100.000% kept HN GLN 90 - HA LYS+ 102 21.08 +/- 0.63 0.000% * 0.4184% (0.87 0.02 0.02) = 0.000% HN SER 82 - HA LYS+ 102 22.01 +/- 0.90 0.000% * 0.3313% (0.69 0.02 0.02) = 0.000% HN GLY 109 - HA LYS+ 102 19.21 +/- 0.28 0.000% * 0.0653% (0.14 0.02 0.02) = 0.000% HN GLY 16 - HA LYS+ 102 22.00 +/- 1.70 0.000% * 0.0653% (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 2.29 +/- 0.06 100.000% *100.0000% (0.73 3.16 14.24) = 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 = 6.02, residual support = 80.5: O HN LEU 80 - HB2 LEU 80 2.57 +/- 0.63 99.985% * 99.2761% (1.00 6.02 80.49) = 100.000% kept HN ALA 34 - HB2 LEU 80 16.25 +/- 0.49 0.004% * 0.3192% (0.97 0.02 0.02) = 0.000% HN GLN 32 - HB2 LEU 80 14.00 +/- 0.49 0.010% * 0.0919% (0.28 0.02 0.02) = 0.000% HN CYS 53 - HB2 LEU 80 16.24 +/- 1.59 0.002% * 0.3128% (0.95 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.01 A, kept. Peak 3361 (8.08, 1.34, 40.36 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 6.39, residual support = 80.5: O HN LEU 80 - HB3 LEU 80 3.00 +/- 0.41 99.974% * 99.3179% (1.00 6.39 80.49) = 100.000% kept HN ALA 34 - HB3 LEU 80 16.19 +/- 0.50 0.006% * 0.3007% (0.97 0.02 0.02) = 0.000% HN CYS 53 - HB3 LEU 80 16.35 +/- 1.38 0.005% * 0.2947% (0.95 0.02 0.02) = 0.000% HN GLN 32 - HB3 LEU 80 13.89 +/- 0.60 0.015% * 0.0866% (0.28 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.08 A, kept. Peak 3362 (4.81, 1.34, 40.36 ppm): 5 chemical-shift based assignments, quality = 0.977, support = 4.7, residual support = 77.8: O HA LEU 80 - HB3 LEU 80 2.73 +/- 0.24 86.256% * 79.4643% (0.98 4.83 80.49) = 96.314% kept HA THR 23 - HB3 LEU 80 4.99 +/- 1.53 13.231% * 19.8146% (0.90 1.32 7.20) = 3.684% kept HB THR 23 - HB3 LEU 80 7.38 +/- 1.42 0.298% * 0.3008% (0.90 0.02 7.20) = 0.001% HA ASP- 78 - HB3 LEU 80 7.88 +/- 0.46 0.214% * 0.2034% (0.61 0.02 2.09) = 0.001% HA ASP- 105 - HB3 LEU 80 20.57 +/- 1.41 0.001% * 0.2170% (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 = 0.525, support = 3.96, residual support = 80.5: O QD2 LEU 80 - HB3 LEU 80 2.50 +/- 0.24 74.715% * 62.6297% (0.57 1.00 3.85 80.49) = 90.441% kept O QD1 LEU 80 - HB3 LEU 80 3.07 +/- 0.26 25.198% * 19.6144% (0.14 1.00 5.04 80.49) = 9.552% kept T QD1 LEU 73 - HB3 LEU 80 8.34 +/- 0.68 0.064% * 5.3093% (0.92 10.00 0.02 0.02) = 0.007% T QD1 LEU 63 - HB3 LEU 80 14.88 +/- 1.05 0.002% * 5.3093% (0.92 10.00 0.02 0.02) = 0.000% T QD2 LEU 63 - HB3 LEU 80 16.98 +/- 1.06 0.001% * 4.6054% (0.80 10.00 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 80 11.38 +/- 0.67 0.009% * 0.1434% (0.25 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB3 LEU 80 19.03 +/- 1.23 0.000% * 1.9619% (0.34 10.00 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 80 11.47 +/- 1.00 0.010% * 0.0778% (0.14 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 80 17.56 +/- 1.01 0.001% * 0.3488% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.87 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 = 0.631, support = 4.5, residual support = 76.2: O HA LEU 80 - HG LEU 80 3.57 +/- 0.28 76.937% * 78.8872% (0.63 4.70 80.49) = 94.158% kept HA THR 23 - HG LEU 80 4.60 +/- 0.57 20.516% * 18.3232% (0.58 1.19 7.20) = 5.832% kept HB THR 23 - HG LEU 80 6.75 +/- 0.46 1.761% * 0.3070% (0.58 0.02 7.20) = 0.008% HA ASP- 78 - HG LEU 80 9.01 +/- 0.57 0.348% * 0.2076% (0.39 0.02 2.09) = 0.001% HA ASP- 105 - HG LEU 40 9.72 +/- 0.36 0.211% * 0.1666% (0.31 0.02 0.02) = 0.001% HA THR 23 - HG LEU 73 12.17 +/- 0.45 0.052% * 0.1218% (0.23 0.02 0.02) = 0.000% HB THR 23 - HG LEU 73 12.47 +/- 0.36 0.045% * 0.1218% (0.23 0.02 0.02) = 0.000% HA LEU 80 - HG LEU 73 13.53 +/- 0.78 0.029% * 0.1332% (0.25 0.02 0.02) = 0.000% HB THR 23 - HG12 ILE 19 13.31 +/- 0.44 0.032% * 0.1045% (0.20 0.02 0.02) = 0.000% HA THR 23 - HG12 ILE 19 13.62 +/- 0.25 0.027% * 0.1045% (0.20 0.02 0.02) = 0.000% HA LEU 80 - HG12 ILE 19 16.17 +/- 0.60 0.010% * 0.1142% (0.22 0.02 0.02) = 0.000% HA ASP- 105 - HG LEU 73 15.63 +/- 0.67 0.012% * 0.0879% (0.17 0.02 0.02) = 0.000% HA ASP- 105 - HG LEU 80 20.22 +/- 0.96 0.003% * 0.2214% (0.42 0.02 0.02) = 0.000% HA LEU 80 - HG LEU 40 21.42 +/- 1.56 0.002% * 0.2525% (0.48 0.02 0.02) = 0.000% HA THR 23 - HG LEU 40 20.93 +/- 1.33 0.002% * 0.2310% (0.44 0.02 0.02) = 0.000% HA ASP- 78 - HG LEU 73 17.60 +/- 0.21 0.006% * 0.0824% (0.16 0.02 0.02) = 0.000% HB THR 23 - HG LEU 40 21.33 +/- 1.39 0.002% * 0.2310% (0.44 0.02 0.02) = 0.000% HA ASP- 78 - HG12 ILE 19 19.87 +/- 0.32 0.003% * 0.0707% (0.13 0.02 0.02) = 0.000% HA ASP- 105 - HG12 ILE 19 21.40 +/- 0.68 0.002% * 0.0754% (0.14 0.02 0.02) = 0.000% HA ASP- 78 - HG LEU 40 24.68 +/- 1.30 0.001% * 0.1562% (0.30 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.01 A, kept. Peak 3367 (8.96, 1.44, 26.98 ppm): 16 chemical-shift based assignments, quality = 0.194, support = 5.47, residual support = 155.8: HN LEU 73 - HG LEU 73 3.02 +/- 0.29 58.386% * 46.8251% (0.20 5.69 166.36) = 86.567% kept HN ILE 19 - HG12 ILE 19 3.56 +/- 0.31 24.648% * 8.7385% (0.03 6.13 170.88) = 6.820% kept HN VAL 42 - HG LEU 40 5.30 +/- 1.11 4.391% * 35.5300% (0.37 2.28 0.99) = 4.940% kept HN VAL 42 - HG LEU 73 4.38 +/- 0.59 8.524% * 6.1737% (0.20 0.75 3.09) = 1.666% kept HN ILE 19 - HG LEU 73 5.10 +/- 0.47 3.491% * 0.0332% (0.04 0.02 4.47) = 0.004% HN LEU 73 - HG12 ILE 19 7.44 +/- 0.33 0.305% * 0.1412% (0.17 0.02 4.47) = 0.001% HN LEU 73 - HG LEU 40 9.35 +/- 1.24 0.088% * 0.3121% (0.37 0.02 0.02) = 0.001% HN LEU 73 - HG LEU 80 10.90 +/- 1.05 0.034% * 0.4148% (0.49 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 40 10.73 +/- 0.47 0.032% * 0.3411% (0.41 0.02 0.02) = 0.000% HN VAL 42 - HG12 ILE 19 10.00 +/- 0.85 0.056% * 0.1412% (0.17 0.02 0.02) = 0.000% HN VAL 42 - HG LEU 80 13.25 +/- 0.97 0.010% * 0.4148% (0.49 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 80 12.53 +/- 1.13 0.015% * 0.0837% (0.10 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 40 12.26 +/- 1.11 0.016% * 0.0630% (0.08 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 73 15.33 +/- 0.67 0.004% * 0.1799% (0.21 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 80 19.12 +/- 0.94 0.001% * 0.4534% (0.54 0.02 0.02) = 0.000% HN LYS+ 106 - HG12 ILE 19 21.03 +/- 0.61 0.001% * 0.1543% (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 = 0.764, support = 6.14, residual support = 176.3: O T HA LYS+ 99 - HB3 LYS+ 99 2.77 +/- 0.27 94.209% * 97.7927% (0.76 10.00 6.14 176.30) = 99.995% kept HA LEU 40 - HB3 LYS+ 99 4.45 +/- 0.50 5.698% * 0.0828% (0.65 1.00 0.02 14.97) = 0.005% HA ASN 35 - HB3 LYS+ 99 9.56 +/- 0.66 0.076% * 0.1148% (0.90 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB3 LYS+ 99 12.32 +/- 1.01 0.014% * 0.1254% (0.98 1.00 0.02 0.02) = 0.000% T HA ILE 56 - HB3 LYS+ 99 20.61 +/- 1.25 0.001% * 1.1812% (0.92 10.00 0.02 0.02) = 0.000% T HA ASP- 113 - HB3 LYS+ 99 20.64 +/- 0.77 0.001% * 0.5261% (0.41 10.00 0.02 0.02) = 0.000% HA GLU- 15 - HB3 LYS+ 99 18.74 +/- 1.78 0.001% * 0.0574% (0.45 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 LYS+ 99 20.76 +/- 0.83 0.001% * 0.0623% (0.49 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 LYS+ 99 24.10 +/- 2.54 0.000% * 0.0574% (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 = 3.81, residual support = 176.3: O HN LYS+ 99 - HB3 LYS+ 99 2.93 +/- 0.19 96.938% * 97.3260% (0.31 3.81 176.30) = 99.986% kept HE1 HIS 122 - HB3 LYS+ 99 6.97 +/- 2.53 3.025% * 0.4131% (0.25 0.02 0.02) = 0.013% HN ASN 35 - HB3 LYS+ 99 11.12 +/- 0.59 0.036% * 1.3837% (0.84 0.02 0.02) = 0.001% HN GLU- 14 - HB3 LYS+ 99 22.76 +/- 2.28 0.001% * 0.2556% (0.15 0.02 0.02) = 0.000% HN ALA 12 - HB3 LYS+ 99 26.93 +/- 3.17 0.000% * 0.6217% (0.38 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 = 1.79, residual support = 19.1: T QD1 LEU 104 - HB3 LYS+ 99 2.23 +/- 0.34 99.996% * 97.4420% (0.41 10.00 1.79 19.14) = 100.000% kept T QG2 ILE 89 - HB3 LYS+ 99 16.96 +/- 0.40 0.001% * 2.2163% (0.84 10.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LYS+ 99 15.79 +/- 0.52 0.001% * 0.2302% (0.87 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LYS+ 99 14.32 +/- 0.73 0.002% * 0.0525% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LYS+ 99 17.57 +/- 0.73 0.001% * 0.0591% (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 = 2.19, residual support = 15.0: T QD2 LEU 40 - HB3 LYS+ 99 2.76 +/- 0.78 98.984% * 99.6071% (0.76 10.00 2.19 14.97) = 99.999% kept QG2 ILE 103 - HB3 LYS+ 99 7.10 +/- 0.20 0.872% * 0.0791% (0.61 1.00 0.02 0.02) = 0.001% QD1 LEU 67 - HB3 LYS+ 99 10.24 +/- 1.99 0.119% * 0.0946% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - HB3 LYS+ 99 12.81 +/- 1.29 0.021% * 0.0325% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB3 LYS+ 99 17.98 +/- 0.95 0.003% * 0.1233% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB3 LYS+ 99 20.38 +/- 0.99 0.001% * 0.0634% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.01 A, kept. Peak 3377 (1.32, 1.72, 37.34 ppm): 10 chemical-shift based assignments, quality = 0.965, support = 5.71, residual support = 176.3: O HG2 LYS+ 99 - HB3 LYS+ 99 2.57 +/- 0.16 99.943% * 98.1301% (0.97 5.71 176.30) = 100.000% kept HG2 LYS+ 38 - HB3 LYS+ 99 10.25 +/- 0.45 0.026% * 0.3556% (1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 LYS+ 99 13.56 +/- 0.67 0.005% * 0.2448% (0.69 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 99 11.61 +/- 1.02 0.017% * 0.0705% (0.20 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LYS+ 99 13.97 +/- 0.90 0.005% * 0.1465% (0.41 0.02 0.02) = 0.000% QB ALA 88 - HB3 LYS+ 99 18.97 +/- 0.49 0.001% * 0.3091% (0.87 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 99 16.32 +/- 0.89 0.002% * 0.1100% (0.31 0.02 0.02) = 0.000% QG2 THR 77 - HB3 LYS+ 99 18.29 +/- 0.46 0.001% * 0.1735% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LYS+ 99 20.99 +/- 0.80 0.000% * 0.2724% (0.76 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LYS+ 99 21.60 +/- 1.04 0.000% * 0.1875% (0.53 0.02 0.02) = 0.000% Distance limit 3.15 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 = 176.3: O T HB2 LYS+ 99 - HA LYS+ 99 2.76 +/- 0.27 99.972% * 99.7492% (0.99 10.00 7.00 176.30) = 100.000% kept HB VAL 43 - HA LYS+ 99 11.24 +/- 0.65 0.027% * 0.0952% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 99 19.25 +/- 1.09 0.001% * 0.0570% (0.57 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HA LYS+ 99 24.31 +/- 0.70 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 = 0.415, support = 5.26, residual support = 188.2: O T QD LYS+ 99 - HG3 LYS+ 99 2.38 +/- 0.17 55.590% * 35.1547% (0.34 10.00 5.27 176.30) = 57.604% kept O T HB ILE 89 - HG12 ILE 89 2.65 +/- 0.11 30.036% * 34.9113% (0.34 10.00 5.21 214.89) = 30.909% kept O HB3 LYS+ 99 - HG3 LYS+ 99 3.00 +/- 0.14 14.321% * 27.2091% (0.99 1.00 5.33 176.30) = 11.486% kept T QD LYS+ 106 - HG12 ILE 89 10.38 +/- 1.35 0.011% * 0.1290% (0.13 10.00 0.02 0.02) = 0.000% T QD LYS+ 106 - HG3 LYS+ 99 12.49 +/- 0.58 0.003% * 0.3181% (0.31 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG3 LYS+ 38 8.92 +/- 0.65 0.023% * 0.0367% (0.04 10.00 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 99 18.36 +/- 0.73 0.000% * 0.9749% (0.95 10.00 0.02 0.02) = 0.000% QG1 ILE 56 - HG12 ILE 89 12.68 +/- 0.62 0.002% * 0.0395% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG3 LYS+ 38 10.45 +/- 0.76 0.009% * 0.0107% (0.10 1.00 0.02 0.02) = 0.000% T HB ILE 89 - HG3 LYS+ 99 22.55 +/- 0.72 0.000% * 0.8608% (0.84 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG12 ILE 89 19.72 +/- 0.36 0.000% * 0.1426% (0.14 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG12 ILE 89 13.19 +/- 0.87 0.002% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG3 LYS+ 99 15.55 +/- 1.13 0.001% * 0.0180% (0.18 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - HG3 LYS+ 38 18.62 +/- 1.39 0.000% * 0.0332% (0.03 10.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG12 ILE 89 19.57 +/- 0.48 0.000% * 0.0414% (0.40 1.00 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 38 24.18 +/- 0.46 0.000% * 0.1017% (0.10 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG3 LYS+ 38 17.97 +/- 0.75 0.000% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% HB ILE 89 - HG3 LYS+ 38 26.71 +/- 0.55 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 = 176.3: O T HB2 LYS+ 99 - HG3 LYS+ 99 2.51 +/- 0.17 99.879% * 97.9462% (0.99 10.00 6.44 176.30) = 100.000% kept T HB VAL 43 - HG12 ILE 89 9.01 +/- 0.81 0.061% * 0.3791% (0.38 10.00 0.02 0.02) = 0.000% T HB VAL 43 - HG3 LYS+ 99 13.76 +/- 0.85 0.005% * 0.9348% (0.95 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - HG3 LYS+ 38 10.47 +/- 0.69 0.021% * 0.1022% (0.10 10.00 0.02 0.02) = 0.000% QD LYS+ 81 - HG12 ILE 89 10.13 +/- 0.89 0.032% * 0.0393% (0.40 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - HG12 ILE 89 19.58 +/- 0.46 0.000% * 0.3972% (0.40 10.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 99 20.38 +/- 1.62 0.000% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HG3 LYS+ 99 26.62 +/- 0.94 0.000% * 0.0969% (0.98 1.00 0.02 0.02) = 0.000% HB VAL 43 - HG3 LYS+ 38 18.11 +/- 0.53 0.001% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG12 ILE 89 24.33 +/- 0.88 0.000% * 0.0227% (0.23 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 38 22.08 +/- 1.50 0.000% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HG3 LYS+ 38 28.92 +/- 0.57 0.000% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.01 A, kept. Peak 3381 (4.01, 2.50, 34.75 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.58, residual support = 122.7: * O HA GLN 116 - HG3 GLN 116 3.49 +/- 0.25 99.986% * 98.3006% (1.00 5.58 122.71) = 100.000% kept HA VAL 70 - HG3 GLN 116 18.89 +/- 0.80 0.005% * 0.3525% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 GLN 116 18.67 +/- 0.54 0.005% * 0.2421% (0.69 0.02 0.02) = 0.000% HA1 GLY 16 - HG3 GLN 116 20.77 +/- 0.69 0.002% * 0.0698% (0.20 0.02 0.02) = 0.000% HA SER 48 - HG3 GLN 116 22.67 +/- 0.81 0.001% * 0.0879% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HG3 GLN 116 28.73 +/- 0.51 0.000% * 0.3058% (0.87 0.02 0.02) = 0.000% HB2 SER 37 - HG3 GLN 116 26.76 +/- 0.72 0.001% * 0.1716% (0.49 0.02 0.02) = 0.000% HA GLU- 29 - HG3 GLN 116 30.49 +/- 0.53 0.000% * 0.2560% (0.73 0.02 0.02) = 0.000% HB2 SER 82 - HG3 GLN 116 30.37 +/- 0.84 0.000% * 0.2138% (0.61 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.06 A, kept. Peak 3382 (2.37, 2.50, 34.75 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 6.08, residual support = 122.7: O HB2 GLN 116 - HG3 GLN 116 2.31 +/- 0.06 99.942% * 98.9402% (0.98 6.08 122.71) = 100.000% kept HB2 PRO 58 - HG3 GLN 116 8.73 +/- 1.72 0.056% * 0.1490% (0.45 0.02 0.02) = 0.000% HB3 PHE 97 - HG3 GLN 116 14.73 +/- 0.82 0.002% * 0.2980% (0.90 0.02 0.02) = 0.000% HB2 GLU- 100 - HG3 GLN 116 25.24 +/- 1.03 0.000% * 0.3323% (1.00 0.02 0.02) = 0.000% QG GLU- 79 - HG3 GLN 116 24.81 +/- 1.14 0.000% * 0.1881% (0.57 0.02 0.02) = 0.000% QG GLN 32 - HG3 GLN 116 27.59 +/- 0.68 0.000% * 0.0924% (0.28 0.02 0.02) = 0.000% Distance limit 2.44 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 = 102.7: QD2 LEU 115 - HG3 GLN 116 3.80 +/- 0.24 98.013% * 98.8249% (0.97 7.14 102.73) = 99.998% kept QD1 LEU 63 - HG3 GLN 116 8.39 +/- 0.39 0.919% * 0.1971% (0.69 0.02 0.02) = 0.002% QD2 LEU 63 - HG3 GLN 116 8.38 +/- 0.70 1.025% * 0.0443% (0.15 0.02 0.02) = 0.000% QD1 LEU 104 - HG3 GLN 116 15.04 +/- 0.66 0.030% * 0.2813% (0.98 0.02 0.02) = 0.000% QD1 LEU 73 - HG3 GLN 116 18.71 +/- 0.51 0.007% * 0.1971% (0.69 0.02 0.02) = 0.000% QD2 LEU 80 - HG3 GLN 116 22.26 +/- 0.74 0.003% * 0.2813% (0.98 0.02 0.02) = 0.000% QG1 VAL 83 - HG3 GLN 116 21.81 +/- 0.53 0.003% * 0.1740% (0.61 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.15 A, kept. Peak 3384 (2.55, 2.50, 34.75 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 6.46, residual support = 122.7: O HG2 GLN 116 - HG3 GLN 116 1.75 +/- 0.00 99.999% * 99.0853% (0.98 1.00 6.46 122.71) = 100.000% kept HB3 PHE 95 - HG3 GLN 116 11.92 +/- 0.35 0.001% * 0.2958% (0.95 1.00 0.02 0.02) = 0.000% T HG2 GLU- 25 - HG3 GLN 116 33.58 +/- 0.49 0.000% * 0.6189% (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 = 4.04, residual support = 122.7: O HE21 GLN 116 - HG3 GLN 116 3.47 +/- 0.08 97.625% * 98.4435% (0.69 4.04 122.71) = 99.994% kept HN ALA 120 - HG3 GLN 116 6.71 +/- 0.68 2.231% * 0.2191% (0.31 0.02 0.44) = 0.005% HN ALA 57 - HG3 GLN 116 10.88 +/- 1.14 0.142% * 0.5426% (0.76 0.02 0.02) = 0.001% HE21 GLN 90 - HG3 GLN 116 26.68 +/- 1.97 0.001% * 0.6852% (0.97 0.02 0.02) = 0.000% HD21 ASN 35 - HG3 GLN 116 28.57 +/- 1.42 0.000% * 0.1095% (0.15 0.02 0.02) = 0.000% Distance limit 3.82 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 = 7.74, residual support = 122.7: HN GLN 116 - HG3 GLN 116 3.59 +/- 0.39 94.098% * 99.0098% (0.69 7.74 122.71) = 99.985% kept HN THR 118 - HG3 GLN 116 6.46 +/- 0.93 3.022% * 0.3437% (0.92 0.02 0.02) = 0.011% HN GLU- 114 - HG3 GLN 116 6.63 +/- 1.00 2.682% * 0.0929% (0.25 0.02 0.34) = 0.003% HN PHE 60 - HG3 GLN 116 10.66 +/- 0.63 0.197% * 0.3724% (1.00 0.02 0.02) = 0.001% HN GLU- 15 - HG3 GLN 116 25.51 +/- 0.62 0.001% * 0.1813% (0.49 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.10 A, kept. Peak 3388 (1.33, 1.24, 26.01 ppm): 39 chemical-shift based assignments, quality = 0.916, support = 6.57, residual support = 179.7: O T HG2 LYS+ 99 - HG3 LYS+ 99 1.75 +/- 0.00 49.687% * 88.2996% (1.00 10.00 6.58 176.30) = 90.832% kept O T HG2 LYS+ 38 - HG3 LYS+ 38 1.75 +/- 0.00 49.687% * 8.9120% (0.10 10.00 6.43 213.06) = 9.168% kept QB ALA 88 - HG12 ILE 89 4.39 +/- 0.28 0.220% * 0.0247% (0.28 1.00 0.02 6.36) = 0.000% T HG2 LYS+ 38 - HG3 LYS+ 99 8.35 +/- 0.46 0.005% * 0.8540% (0.97 10.00 0.02 0.02) = 0.000% QB ALA 84 - HG12 ILE 89 4.11 +/- 0.18 0.312% * 0.0063% (0.07 1.00 0.02 11.72) = 0.000% QG2 THR 77 - HG12 ILE 89 5.36 +/- 0.39 0.069% * 0.0111% (0.13 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HG3 LYS+ 38 8.16 +/- 0.68 0.006% * 0.0921% (0.10 10.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG12 ILE 89 8.85 +/- 1.57 0.006% * 0.0261% (0.29 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 99 8.57 +/- 0.53 0.004% * 0.0221% (0.25 1.00 0.02 15.41) = 0.000% T HG2 LYS+ 111 - HG12 ILE 89 15.74 +/- 1.15 0.000% * 0.3313% (0.37 10.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 99 11.24 +/- 1.47 0.001% * 0.0302% (0.34 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 99 13.48 +/- 0.84 0.000% * 0.0768% (0.87 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG12 ILE 89 11.78 +/- 0.60 0.001% * 0.0175% (0.20 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 99 14.62 +/- 1.05 0.000% * 0.0537% (0.61 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG3 LYS+ 99 23.11 +/- 0.89 0.000% * 0.8169% (0.92 10.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG12 ILE 89 15.06 +/- 0.80 0.000% * 0.0311% (0.35 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG12 ILE 89 11.49 +/- 0.19 0.001% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG12 ILE 89 12.80 +/- 0.46 0.000% * 0.0089% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 38 13.03 +/- 0.57 0.000% * 0.0080% (0.09 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 99 17.39 +/- 0.98 0.000% * 0.0431% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 99 20.53 +/- 0.52 0.000% * 0.0608% (0.69 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG12 ILE 89 18.26 +/- 0.38 0.000% * 0.0218% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 99 22.49 +/- 1.27 0.000% * 0.0643% (0.73 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 99 19.48 +/- 0.66 0.000% * 0.0273% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG12 ILE 89 21.30 +/- 0.44 0.000% * 0.0358% (0.40 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 38 13.82 +/- 0.60 0.000% * 0.0023% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 38 15.84 +/- 1.66 0.000% * 0.0031% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 99 20.42 +/- 0.60 0.000% * 0.0155% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG12 ILE 89 24.58 +/- 0.67 0.000% * 0.0346% (0.39 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 LYS+ 99 21.74 +/- 0.81 0.000% * 0.0137% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 38 20.25 +/- 0.65 0.000% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG12 ILE 89 24.31 +/- 0.61 0.000% * 0.0122% (0.14 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 38 22.22 +/- 0.38 0.000% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 38 24.15 +/- 0.83 0.000% * 0.0063% (0.07 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 38 24.61 +/- 0.45 0.000% * 0.0067% (0.08 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 38 23.05 +/- 0.37 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG3 LYS+ 38 30.65 +/- 0.74 0.000% * 0.0085% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 38 23.26 +/- 0.38 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 LYS+ 38 27.73 +/- 0.75 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 : 1792 with multiple volume contributions : 439 eliminated by violation filter : 131 Peaks: selected : 2700 without assignment : 151 with assignment : 2549 with unique assignment : 2052 with multiple assignment : 497 with reference assignment : 1605 with identical reference assignment : 1284 with compatible reference assignment : 310 with incompatible reference assignment : 8 with additional reference assignment : 3 with additional assignment : 947 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 QB LYS+ 33 2.9 QD2 LEU 40 3.7 QD PHE 45 4.0 HD2 PRO 52 4.0 QG2 ILE 56 3.0 QD PHE 59 6.0 QD PHE 60 2.7 HN LYS+ 65 6.0 HZ PHE 72 2.7 HA LEU 73 3.0 QD1 ILE 89 3.3 HB3 MET 96 3.0 HA LYS+ 106 3.0 QG1 VAL 107 4.0 QG2 VAL 107 2.9 QG2 VAL 108 3.7 HA THR 118 5.0 QD1 ILE 119 3.1 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 = 68.9: T HA PHE 60 - QD PHE 60 2.98 +/- 0.43 99.769% * 98.3426% (0.87 10.00 3.91 68.93) = 100.000% kept T QB SER 117 - QD PHE 60 12.39 +/- 0.89 0.025% * 1.0168% (0.90 10.00 0.02 0.02) = 0.000% T QB SER 48 - QD PHE 60 12.98 +/- 0.76 0.022% * 0.4255% (0.38 10.00 0.02 0.02) = 0.000% HB THR 94 - QD PHE 60 9.41 +/- 0.83 0.138% * 0.0552% (0.49 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD PHE 60 13.63 +/- 0.77 0.016% * 0.0733% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - QD PHE 60 14.24 +/- 0.90 0.011% * 0.0642% (0.57 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD PHE 60 12.73 +/- 0.72 0.020% * 0.0224% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.84 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 = 69.7: O HE3 TRP 87 - HZ3 TRP 87 2.49 +/- 0.00 99.735% * 92.9101% (0.69 1.00 69.75) = 99.995% kept HN TRP 87 - HZ3 TRP 87 6.72 +/- 0.09 0.261% * 1.6408% (0.61 0.02 69.75) = 0.005% HN ALA 91 - HZ3 TRP 87 14.10 +/- 0.95 0.003% * 0.8349% (0.31 0.02 0.02) = 0.000% HD21 ASN 69 - HZ3 TRP 87 21.16 +/- 1.91 0.000% * 1.5315% (0.57 0.02 0.02) = 0.000% HN GLN 17 - HZ3 TRP 87 22.58 +/- 1.07 0.000% * 2.0674% (0.76 0.02 0.02) = 0.000% HN ALA 61 - HZ3 TRP 87 20.03 +/- 0.58 0.000% * 1.0153% (0.38 0.02 0.02) = 0.000% Distance limit 3.66 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 21.02 +/- 2.13 100.000% *100.0000% (0.98 0.02 0.02) = 100.000% kept Distance limit 4.45 A violated in 20 structures by 16.56 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 3.64 +/- 0.35 99.977% * 92.9934% (0.76 1.04 5.24) = 100.000% kept QG2 VAL 107 - HE1 HIS 22 17.08 +/- 1.18 0.011% * 2.2113% (0.95 0.02 0.02) = 0.000% HB3 LEU 31 - HE1 HIS 22 18.52 +/- 0.71 0.006% * 0.5829% (0.25 0.02 0.02) = 0.000% HG13 ILE 119 - HE1 HIS 22 20.98 +/- 1.44 0.003% * 0.6500% (0.28 0.02 0.02) = 0.000% HG13 ILE 103 - HE1 HIS 22 23.11 +/- 1.03 0.002% * 1.2299% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 121 - HE1 HIS 22 28.99 +/- 1.15 0.000% * 2.3325% (1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.08 A, kept. Peak 48 (8.78, 7.19, 127.61 ppm): 4 chemical-shift based assignments, quality = 0.287, support = 5.21, residual support = 44.4: HN ASN 28 - HD1 TRP 27 3.47 +/- 0.49 96.584% * 37.0860% (0.25 5.37 46.82) = 94.882% kept HN GLU- 25 - HD1 TRP 27 6.51 +/- 0.35 3.099% * 62.2850% (0.99 2.27 0.12) = 5.114% kept HN ASP- 44 - HD1 TRP 27 9.52 +/- 0.53 0.311% * 0.5435% (0.98 0.02 0.02) = 0.004% HN ALA 110 - HD1 TRP 27 19.05 +/- 0.76 0.005% * 0.0855% (0.15 0.02 0.02) = 0.000% Distance limit 4.39 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 = 2.0, residual support = 96.1: O HE1 TRP 27 - HD1 TRP 27 2.64 +/- 0.00 100.000% *100.0000% (0.92 2.00 96.06) = 100.000% kept Distance limit 3.40 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 = 1.22, residual support = 96.1: O HZ3 TRP 27 - HE3 TRP 27 2.49 +/- 0.00 99.998% * 99.7465% (0.89 1.22 96.06) = 100.000% kept HZ3 TRP 27 - HN LEU 67 15.10 +/- 1.40 0.002% * 0.2535% (0.14 0.02 0.02) = 0.000% Distance limit 3.71 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 = 3.4, residual support = 96.1: HA TRP 27 - HE3 TRP 27 2.69 +/- 0.97 99.930% * 98.2181% (0.96 3.40 96.06) = 100.000% kept HA ALA 91 - HE3 TRP 27 15.81 +/- 1.63 0.025% * 0.5938% (0.98 0.02 0.02) = 0.000% HA VAL 107 - HE3 TRP 27 16.75 +/- 0.56 0.010% * 0.5530% (0.91 0.02 0.02) = 0.000% HA ALA 110 - HE3 TRP 27 17.54 +/- 0.75 0.009% * 0.0924% (0.15 0.02 0.02) = 0.000% HA TRP 27 - HN LEU 67 17.25 +/- 0.50 0.008% * 0.0900% (0.15 0.02 0.02) = 0.000% HA VAL 107 - HN LEU 67 16.54 +/- 0.50 0.007% * 0.0861% (0.14 0.02 0.02) = 0.000% HA PRO 52 - HE3 TRP 27 21.00 +/- 0.95 0.003% * 0.2249% (0.37 0.02 0.02) = 0.000% HA ALA 110 - HN LEU 67 17.39 +/- 0.50 0.006% * 0.0144% (0.02 0.02 0.02) = 0.000% HA ALA 91 - HN LEU 67 24.57 +/- 0.80 0.001% * 0.0924% (0.15 0.02 0.02) = 0.000% HA PRO 52 - HN LEU 67 21.16 +/- 0.87 0.002% * 0.0350% (0.06 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 1 structures by 0.13 A, kept. Peak 52 (3.02, 7.32, 120.14 ppm): 10 chemical-shift based assignments, quality = 0.174, support = 4.03, residual support = 96.1: O HB3 TRP 27 - HE3 TRP 27 2.89 +/- 0.32 99.905% * 91.1407% (0.17 4.03 96.06) = 99.999% kept QE LYS+ 99 - HN LEU 67 10.71 +/- 0.74 0.050% * 0.3356% (0.13 0.02 0.02) = 0.000% QE LYS+ 99 - HE3 TRP 27 14.94 +/- 0.80 0.007% * 2.1565% (0.83 0.02 0.02) = 0.000% QE LYS+ 102 - HE3 TRP 27 16.34 +/- 1.28 0.005% * 2.4916% (0.96 0.02 0.02) = 0.000% QE LYS+ 38 - HE3 TRP 27 17.65 +/- 1.20 0.003% * 2.5590% (0.98 0.02 0.02) = 0.000% HB2 PHE 97 - HE3 TRP 27 13.71 +/- 0.33 0.010% * 0.3984% (0.15 0.02 0.02) = 0.000% HB2 PHE 97 - HN LEU 67 12.95 +/- 0.55 0.015% * 0.0620% (0.02 0.02 0.02) = 0.000% QE LYS+ 38 - HN LEU 67 18.14 +/- 0.83 0.002% * 0.3982% (0.15 0.02 0.02) = 0.000% QE LYS+ 102 - HN LEU 67 19.73 +/- 0.69 0.001% * 0.3877% (0.15 0.02 0.02) = 0.000% HB3 TRP 27 - HN LEU 67 18.51 +/- 0.65 0.002% * 0.0704% (0.03 0.02 0.02) = 0.000% Distance limit 4.06 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 = 0.766, support = 1.69, residual support = 10.1: QG1 VAL 43 - HE3 TRP 27 4.61 +/- 0.68 32.816% * 64.3240% (0.99 1.50 8.22) = 67.850% kept QD2 LEU 73 - HE3 TRP 27 4.62 +/- 0.49 31.726% * 27.7705% (0.28 2.33 14.38) = 28.320% kept HG LEU 31 - HE3 TRP 27 4.77 +/- 0.84 27.885% * 4.1793% (0.41 0.24 12.66) = 3.746% kept QD1 ILE 19 - HE3 TRP 27 7.44 +/- 1.03 2.009% * 0.4175% (0.48 0.02 0.02) = 0.027% QG1 VAL 41 - HE3 TRP 27 8.65 +/- 0.95 0.664% * 0.8113% (0.94 0.02 0.02) = 0.017% QG2 THR 46 - HE3 TRP 27 9.26 +/- 0.80 0.694% * 0.7164% (0.83 0.02 0.02) = 0.016% QG2 VAL 18 - HN LEU 67 7.07 +/- 0.82 2.865% * 0.1232% (0.14 0.02 0.02) = 0.011% QG2 VAL 18 - HE3 TRP 27 9.81 +/- 0.60 0.396% * 0.7917% (0.91 0.02 0.02) = 0.010% QD2 LEU 73 - HN LEU 67 9.33 +/- 0.40 0.471% * 0.0371% (0.04 0.02 0.02) = 0.001% QG1 VAL 43 - HN LEU 67 11.94 +/- 0.35 0.107% * 0.1335% (0.15 0.02 0.02) = 0.000% QG1 VAL 41 - HN LEU 67 11.87 +/- 0.24 0.113% * 0.1262% (0.15 0.02 0.02) = 0.000% QD2 LEU 104 - HE3 TRP 27 14.44 +/- 0.64 0.032% * 0.2926% (0.34 0.02 0.02) = 0.000% QD1 ILE 19 - HN LEU 67 11.61 +/- 0.47 0.133% * 0.0650% (0.08 0.02 0.02) = 0.000% QG2 THR 46 - HN LEU 67 14.84 +/- 0.43 0.029% * 0.1115% (0.13 0.02 0.02) = 0.000% QD2 LEU 104 - HN LEU 67 13.80 +/- 0.69 0.046% * 0.0455% (0.05 0.02 0.02) = 0.000% HG LEU 31 - HN LEU 67 16.82 +/- 1.07 0.016% * 0.0549% (0.06 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.01 A, kept. Peak 54 (0.60, 7.32, 120.14 ppm): 14 chemical-shift based assignments, quality = 0.434, support = 4.34, residual support = 13.1: QD1 LEU 73 - HE3 TRP 27 2.53 +/- 0.68 79.323% * 43.4404% (0.37 4.79 14.38) = 85.077% kept QD2 LEU 80 - HE3 TRP 27 4.94 +/- 1.13 12.758% * 36.5940% (0.76 1.98 6.38) = 11.527% kept QG1 VAL 83 - HE3 TRP 27 4.92 +/- 0.98 7.429% * 18.5148% (0.89 0.85 4.50) = 3.396% kept QD1 LEU 63 - HN LEU 67 6.42 +/- 0.29 0.357% * 0.0282% (0.06 0.02 0.02) = 0.000% QG2 ILE 89 - HE3 TRP 27 9.75 +/- 1.13 0.068% * 0.1343% (0.28 0.02 0.02) = 0.000% QD1 LEU 63 - HE3 TRP 27 11.52 +/- 0.72 0.011% * 0.1812% (0.37 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 67 9.86 +/- 0.71 0.027% * 0.0546% (0.11 0.02 0.02) = 0.000% QD1 LEU 104 - HE3 TRP 27 14.47 +/- 0.71 0.003% * 0.4568% (0.94 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 67 11.64 +/- 0.81 0.010% * 0.0711% (0.15 0.02 0.02) = 0.000% QD2 LEU 115 - HE3 TRP 27 15.49 +/- 0.43 0.002% * 0.3507% (0.72 0.02 0.02) = 0.000% QD1 LEU 73 - HN LEU 67 11.62 +/- 0.38 0.011% * 0.0282% (0.06 0.02 0.02) = 0.000% QG1 VAL 83 - HN LEU 67 18.15 +/- 0.35 0.001% * 0.0674% (0.14 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 67 17.95 +/- 0.79 0.001% * 0.0574% (0.12 0.02 0.02) = 0.000% QG2 ILE 89 - HN LEU 67 17.99 +/- 0.30 0.001% * 0.0209% (0.04 0.02 0.02) = 0.000% Distance limit 4.06 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 = 0.725, residual support = 1.78: QG2 VAL 75 - HE3 TRP 27 2.91 +/- 0.81 98.473% * 97.1686% (0.72 0.73 1.78) = 99.985% kept QG2 VAL 42 - HE3 TRP 27 8.90 +/- 1.07 0.512% * 2.0893% (0.56 0.02 0.02) = 0.011% QG2 VAL 42 - HN LEU 67 7.10 +/- 0.24 1.001% * 0.3251% (0.09 0.02 0.02) = 0.003% QG2 VAL 75 - HN LEU 67 14.36 +/- 0.48 0.015% * 0.4170% (0.11 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.01 A, kept. Peak 56 (3.48, 7.36, 120.68 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 2.51, residual support = 33.4: O T HB2 HIS 22 - HD2 HIS 22 3.78 +/- 0.24 99.988% * 99.9216% (0.92 10.00 2.51 33.39) = 100.000% kept HA LEU 63 - HD2 HIS 22 18.20 +/- 0.97 0.009% * 0.0569% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 112 - HD2 HIS 22 22.11 +/- 1.60 0.003% * 0.0214% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.99 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 = 33.4: O T HB3 HIS 22 - HD2 HIS 22 3.56 +/- 0.28 99.988% * 99.8217% (0.45 10.00 3.13 33.39) = 100.000% kept HD3 ARG+ 54 - HD2 HIS 22 18.40 +/- 2.88 0.012% * 0.1783% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.89 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 = 0.859, support = 0.02, residual support = 0.02: QE LYS+ 74 - HD2 HIS 22 7.93 +/- 1.33 66.377% * 29.7119% (0.92 0.02 0.02) = 76.633% kept HB3 ASP- 78 - HD2 HIS 22 9.71 +/- 1.31 21.194% * 19.5221% (0.61 0.02 0.02) = 16.077% kept QB CYS 50 - HD2 HIS 22 12.69 +/- 2.11 5.171% * 28.8658% (0.90 0.02 0.02) = 5.800% kept HB2 PHE 72 - HD2 HIS 22 11.79 +/- 0.71 7.064% * 4.9662% (0.15 0.02 0.02) = 1.363% kept HB3 ASN 69 - HD2 HIS 22 21.93 +/- 0.74 0.193% * 16.9340% (0.53 0.02 0.02) = 0.127% Distance limit 4.49 A violated in 20 structures by 2.88 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 3.36 +/- 0.47 99.943% * 98.9678% (0.28 10.00 2.11 5.24) = 100.000% kept QG2 VAL 107 - HD2 HIS 22 15.75 +/- 1.16 0.013% * 0.3088% (0.87 1.00 0.02 0.02) = 0.000% QG2 THR 94 - HD2 HIS 22 13.38 +/- 1.25 0.039% * 0.0704% (0.20 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HD2 HIS 22 19.78 +/- 1.04 0.003% * 0.3435% (0.97 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HD2 HIS 22 26.77 +/- 1.24 0.001% * 0.2303% (0.65 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HD2 HIS 22 24.28 +/- 1.76 0.001% * 0.0792% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.01 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 19.48 +/- 2.28 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 4.44 A violated in 20 structures by 15.04 A, eliminated. Peak unassigned. Peak 61 (4.58, 7.36, 120.68 ppm): 7 chemical-shift based assignments, quality = 0.946, support = 3.01, residual support = 6.56: HA CYS 21 - HD2 HIS 22 3.65 +/- 0.53 99.675% * 97.2458% (0.95 3.01 6.56) = 99.999% kept HA ALA 47 - HD2 HIS 22 11.13 +/- 1.52 0.256% * 0.1898% (0.28 0.02 0.02) = 0.001% HA CYS 50 - HD2 HIS 22 16.04 +/- 2.51 0.032% * 0.6459% (0.95 0.02 0.02) = 0.000% HA TRP 49 - HD2 HIS 22 16.34 +/- 1.83 0.021% * 0.6828% (1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HD2 HIS 22 20.63 +/- 1.63 0.005% * 0.6589% (0.97 0.02 0.02) = 0.000% HA VAL 108 - HD2 HIS 22 18.36 +/- 1.54 0.010% * 0.1351% (0.20 0.02 0.02) = 0.000% HA LYS+ 102 - HD2 HIS 22 23.17 +/- 1.05 0.002% * 0.4417% (0.65 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.02 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 3.87 +/- 1.10 96.367% * 96.9009% (1.00 3.23 46.82) = 99.993% kept HA THR 26 - HD1 TRP 27 7.60 +/- 0.54 2.539% * 0.1673% (0.28 0.02 22.12) = 0.005% HA LYS+ 81 - HD1 TRP 27 10.77 +/- 1.56 0.799% * 0.1191% (0.20 0.02 0.02) = 0.001% HA1 GLY 101 - HD1 TRP 27 12.78 +/- 2.61 0.150% * 0.4599% (0.76 0.02 0.02) = 0.001% HA ALA 34 - HD1 TRP 27 12.99 +/- 1.36 0.093% * 0.5556% (0.92 0.02 0.02) = 0.001% HA LEU 115 - HD1 TRP 27 20.17 +/- 0.66 0.010% * 0.5965% (0.99 0.02 0.02) = 0.000% HA ARG+ 54 - HD1 TRP 27 22.29 +/- 1.29 0.006% * 0.4134% (0.69 0.02 0.02) = 0.000% HA GLU- 36 - HD1 TRP 27 15.68 +/- 1.46 0.030% * 0.0814% (0.14 0.02 0.02) = 0.000% HA GLU- 114 - HD1 TRP 27 23.78 +/- 0.65 0.004% * 0.3650% (0.61 0.02 0.02) = 0.000% HA ALA 124 - HD1 TRP 27 26.47 +/- 1.42 0.002% * 0.3407% (0.57 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 3 structures by 0.31 A, kept. Peak 63 (3.77, 7.19, 127.61 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 4.21, residual support = 22.1: HA VAL 24 - HD1 TRP 27 3.69 +/- 0.61 99.940% * 99.4197% (1.00 4.21 22.05) = 100.000% kept HA LYS+ 38 - HD1 TRP 27 15.85 +/- 1.43 0.042% * 0.3252% (0.69 0.02 0.02) = 0.000% HA ALA 61 - HD1 TRP 27 18.29 +/- 0.81 0.011% * 0.0937% (0.20 0.02 0.02) = 0.000% HD2 PRO 68 - HD1 TRP 27 21.26 +/- 1.76 0.006% * 0.1615% (0.34 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 4 structures by 0.18 A, kept. Peak 64 (3.58, 7.19, 127.61 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 3.66, residual support = 96.1: O T HB2 TRP 27 - HD1 TRP 27 2.77 +/- 0.26 99.968% * 99.7544% (0.65 10.00 3.66 96.06) = 100.000% kept HA THR 77 - HD1 TRP 27 10.81 +/- 1.45 0.031% * 0.1459% (0.95 1.00 0.02 0.02) = 0.000% HD2 PRO 93 - HD1 TRP 27 18.61 +/- 1.02 0.001% * 0.0998% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.57 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 = 96.1: O T HB3 TRP 27 - HD1 TRP 27 3.64 +/- 0.17 99.924% * 99.6316% (0.73 10.00 4.09 96.06) = 100.000% kept QE LYS+ 106 - HD1 TRP 27 14.50 +/- 1.76 0.037% * 0.1369% (1.00 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HD1 TRP 27 15.22 +/- 0.96 0.020% * 0.1267% (0.92 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HD1 TRP 27 15.52 +/- 0.73 0.019% * 0.1049% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 3.99 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 = 0.723, support = 2.58, residual support = 22.0: QG2 VAL 24 - HD1 TRP 27 3.38 +/- 0.68 78.010% * 69.9113% (0.76 1.00 2.61 22.05) = 90.906% kept QG1 VAL 24 - HD1 TRP 27 4.64 +/- 0.81 21.976% * 24.8231% (0.31 1.00 2.30 22.05) = 9.093% kept T QG1 VAL 107 - HD1 TRP 27 16.13 +/- 0.50 0.009% * 4.5292% (0.65 10.00 0.02 0.02) = 0.001% HG LEU 63 - HD1 TRP 27 19.11 +/- 1.10 0.004% * 0.4247% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HD1 TRP 27 25.46 +/- 0.94 0.001% * 0.1559% (0.22 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HD1 TRP 27 26.01 +/- 1.06 0.001% * 0.1559% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.01 A, kept. Peak 67 (0.60, 7.19, 127.61 ppm): 7 chemical-shift based assignments, quality = 0.784, support = 3.27, residual support = 5.28: QG1 VAL 83 - HD1 TRP 27 3.00 +/- 1.24 76.184% * 46.4012% (0.80 3.43 4.50) = 86.874% kept QD1 LEU 73 - HD1 TRP 27 5.71 +/- 0.93 16.510% * 16.4965% (0.49 2.00 14.38) = 6.693% kept QD2 LEU 80 - HD1 TRP 27 4.40 +/- 0.89 7.220% * 36.2530% (0.87 2.47 6.38) = 6.432% kept QG2 ILE 89 - HD1 TRP 27 10.14 +/- 0.95 0.057% * 0.0669% (0.20 0.02 0.02) = 0.000% QD1 LEU 104 - HD1 TRP 27 15.64 +/- 1.07 0.011% * 0.3352% (0.99 0.02 0.02) = 0.000% QD1 LEU 63 - HD1 TRP 27 14.31 +/- 0.80 0.015% * 0.1646% (0.49 0.02 0.02) = 0.000% QD2 LEU 115 - HD1 TRP 27 18.13 +/- 0.54 0.003% * 0.2825% (0.84 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.06 A, kept. Peak 68 (0.08, 7.19, 127.61 ppm): 3 chemical-shift based assignments, quality = 0.86, support = 1.33, residual support = 8.67: QD2 LEU 31 - HD1 TRP 27 4.56 +/- 0.97 52.518% * 47.9746% (0.73 1.50 12.66) = 51.180% kept QG2 VAL 83 - HD1 TRP 27 4.71 +/- 1.20 46.900% * 51.2344% (1.00 1.16 4.50) = 48.811% kept QD1 ILE 89 - HD1 TRP 27 9.38 +/- 1.08 0.582% * 0.7909% (0.90 0.02 0.02) = 0.009% Distance limit 4.03 A violated in 0 structures by 0.08 A, kept. Peak 69 (6.73, 6.31, 122.21 ppm): 2 chemical-shift based assignments, quality = 0.278, support = 1.09, residual support = 96.1: O T HZ2 TRP 27 - HH2 TRP 27 2.52 +/- 0.00 99.992% * 99.5468% (0.28 10.00 1.09 96.06) = 100.000% kept HZ PHE 72 - HH2 TRP 27 12.77 +/- 1.51 0.008% * 0.4532% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 4.27 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 = 96.1: O HZ2 TRP 27 - HZ3 TRP 27 4.30 +/- 0.00 100.000% *100.0000% (0.92 1.82 96.06) = 100.000% kept Distance limit 4.49 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 = 1.22, residual support = 96.1: O HE3 TRP 27 - HZ3 TRP 27 2.49 +/- 0.00 99.899% * 95.7584% (1.00 1.22 96.06) = 99.999% kept HN THR 23 - HZ3 TRP 27 8.69 +/- 0.61 0.062% * 0.9509% (0.61 0.02 2.14) = 0.001% QE PHE 95 - HZ3 TRP 27 10.27 +/- 0.99 0.025% * 1.0141% (0.65 0.02 0.02) = 0.000% HN LYS+ 81 - HZ3 TRP 27 12.49 +/- 1.91 0.011% * 0.3490% (0.22 0.02 0.02) = 0.000% QD PHE 55 - HZ3 TRP 27 18.20 +/- 0.82 0.001% * 1.5366% (0.98 0.02 0.02) = 0.000% HN LEU 67 - HZ3 TRP 27 15.10 +/- 1.40 0.002% * 0.3909% (0.25 0.02 0.02) = 0.000% Distance limit 4.52 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 = 0.922, support = 1.3, residual support = 8.21: T QG1 VAL 43 - HH2 TRP 27 2.15 +/- 0.52 96.882% * 93.0879% (0.92 10.00 1.30 8.22) = 99.885% kept HG LEU 31 - HH2 TRP 27 4.84 +/- 1.39 1.614% * 6.3659% (0.65 1.00 1.27 12.66) = 0.114% QD2 LEU 73 - HH2 TRP 27 5.17 +/- 0.78 1.242% * 0.0755% (0.49 1.00 0.02 14.38) = 0.001% QG1 VAL 41 - HH2 TRP 27 6.56 +/- 1.52 0.187% * 0.1548% (1.00 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HH2 TRP 27 10.27 +/- 1.09 0.035% * 0.0941% (0.61 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HH2 TRP 27 10.63 +/- 0.99 0.015% * 0.1127% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HH2 TRP 27 10.02 +/- 1.14 0.014% * 0.0431% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HH2 TRP 27 11.31 +/- 0.92 0.007% * 0.0272% (0.18 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HH2 TRP 27 13.66 +/- 0.88 0.004% * 0.0387% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.92 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 = 0.91, support = 2.76, residual support = 8.29: T QG1 VAL 43 - HZ3 TRP 27 3.23 +/- 0.87 63.914% * 91.3876% (0.92 10.00 2.80 8.22) = 97.574% kept QD2 LEU 73 - HZ3 TRP 27 3.95 +/- 0.97 26.577% * 4.2513% (0.49 1.00 1.76 14.38) = 1.887% kept HG LEU 31 - HZ3 TRP 27 4.92 +/- 1.45 7.913% * 4.0609% (0.65 1.00 1.27 12.66) = 0.537% QG1 VAL 41 - HZ3 TRP 27 7.52 +/- 1.58 0.488% * 0.0988% (1.00 1.00 0.02 0.02) = 0.001% QG2 THR 46 - HZ3 TRP 27 9.27 +/- 1.24 0.460% * 0.0600% (0.61 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HZ3 TRP 27 9.35 +/- 0.91 0.212% * 0.0719% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HZ3 TRP 27 8.25 +/- 1.43 0.392% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HZ3 TRP 27 13.80 +/- 0.70 0.023% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HZ3 TRP 27 12.84 +/- 0.96 0.022% * 0.0173% (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 74 (0.58, 6.35, 121.95 ppm): 9 chemical-shift based assignments, quality = 0.893, support = 2.67, residual support = 14.3: T QD1 LEU 73 - HZ3 TRP 27 2.67 +/- 1.05 84.291% * 94.8487% (0.90 10.00 2.68 14.38) = 99.576% kept QD2 LEU 80 - HZ3 TRP 27 6.57 +/- 1.27 9.235% * 3.6661% (0.53 1.00 1.32 6.38) = 0.422% QG2 VAL 41 - HZ3 TRP 27 4.98 +/- 1.59 2.919% * 0.0294% (0.28 1.00 0.02 0.02) = 0.001% T QD1 LEU 63 - HZ3 TRP 27 10.00 +/- 0.87 0.070% * 0.9485% (0.90 10.00 0.02 0.02) = 0.001% QD1 LEU 80 - HZ3 TRP 27 7.21 +/- 1.17 2.390% * 0.0163% (0.15 1.00 0.02 6.38) = 0.000% QD2 LEU 98 - HZ3 TRP 27 6.20 +/- 0.71 1.044% * 0.0163% (0.15 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HZ3 TRP 27 12.82 +/- 1.04 0.013% * 0.3264% (0.31 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - HZ3 TRP 27 11.61 +/- 1.08 0.025% * 0.0883% (0.84 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HZ3 TRP 27 13.99 +/- 0.56 0.013% * 0.0599% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 4.36 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 = 0.767, support = 1.75, residual support = 12.6: T QD2 LEU 31 - HZ3 TRP 27 3.60 +/- 1.44 72.002% * 96.7582% (0.76 10.00 1.77 12.66) = 98.802% kept QG2 VAL 83 - HZ3 TRP 27 5.66 +/- 1.76 27.048% * 3.1178% (1.00 1.00 0.44 4.50) = 1.196% kept QD1 ILE 89 - HZ3 TRP 27 8.59 +/- 2.05 0.950% * 0.1241% (0.87 1.00 0.02 0.02) = 0.002% Distance limit 3.96 A violated in 0 structures by 0.01 A, kept. Peak 76 (0.08, 6.31, 122.21 ppm): 3 chemical-shift based assignments, quality = 0.785, support = 1.69, residual support = 11.9: QD2 LEU 31 - HH2 TRP 27 3.66 +/- 1.28 72.469% * 74.3867% (0.76 1.82 12.66) = 90.627% kept QG2 VAL 83 - HH2 TRP 27 5.72 +/- 1.42 22.395% * 24.6841% (1.00 0.46 4.50) = 9.293% kept QD1 ILE 89 - HH2 TRP 27 7.66 +/- 1.89 5.136% * 0.9291% (0.87 0.02 0.02) = 0.080% Distance limit 3.94 A violated in 0 structures by 0.03 A, kept. Peak 77 (0.58, 6.31, 122.21 ppm): 8 chemical-shift based assignments, quality = 0.942, support = 1.74, residual support = 13.5: QD1 LEU 73 - HH2 TRP 27 4.15 +/- 0.54 31.191% * 60.7379% (1.00 1.79 14.38) = 90.228% kept QG1 VAL 83 - HH2 TRP 27 6.02 +/- 1.06 15.175% * 7.1455% (0.15 1.36 4.50) = 5.164% kept QD2 LEU 80 - HH2 TRP 27 7.50 +/- 0.98 3.060% * 30.0330% (0.76 1.16 6.38) = 4.376% kept QG2 VAL 41 - HH2 TRP 27 4.13 +/- 1.58 50.110% * 0.0920% (0.14 0.02 0.02) = 0.219% QD1 LEU 63 - HH2 TRP 27 9.89 +/- 0.99 0.262% * 0.6780% (1.00 0.02 0.02) = 0.008% QD2 LEU 63 - HH2 TRP 27 11.46 +/- 1.18 0.089% * 0.4121% (0.61 0.02 0.02) = 0.002% QD1 LEU 104 - HH2 TRP 27 11.59 +/- 1.00 0.077% * 0.3575% (0.53 0.02 0.02) = 0.001% QD2 LEU 115 - HH2 TRP 27 13.77 +/- 0.80 0.037% * 0.5441% (0.80 0.02 0.02) = 0.001% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 78 (6.31, 6.75, 114.38 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 1.09, residual support = 96.1: O T HH2 TRP 27 - HZ2 TRP 27 2.52 +/- 0.00 100.000% *100.0000% (0.99 10.00 1.09 96.06) = 100.000% kept Distance limit 3.39 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 = 0.969, support = 0.923, residual support = 6.46: HZ2 TRP 87 - HZ2 TRP 27 3.20 +/- 0.95 96.009% * 24.7507% (0.98 0.75 2.18) = 90.391% kept HD21 ASN 28 - HZ2 TRP 27 6.41 +/- 0.37 3.387% * 74.5009% (0.87 2.55 46.82) = 9.599% kept QE PHE 60 - HZ2 TRP 27 9.95 +/- 1.37 0.578% * 0.4625% (0.69 0.02 0.02) = 0.010% HN LEU 63 - HZ2 TRP 27 16.47 +/- 0.92 0.018% * 0.1679% (0.25 0.02 0.02) = 0.000% HN ILE 56 - HZ2 TRP 27 18.84 +/- 1.16 0.008% * 0.1179% (0.18 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.03 A, kept. Peak 80 (10.20, 6.75, 114.38 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 1.2, residual support = 96.1: O HE1 TRP 27 - HZ2 TRP 27 2.85 +/- 0.00 100.000% *100.0000% (0.90 1.20 96.06) = 100.000% kept Distance limit 4.26 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 = 0.75, residual support = 2.18: HE1 TRP 87 - HZ2 TRP 27 4.89 +/- 0.97 100.000% *100.0000% (0.92 0.75 2.18) = 100.000% kept Distance limit 4.19 A violated in 7 structures by 0.77 A, kept. Peak 82 (0.05, 6.75, 114.38 ppm): 2 chemical-shift based assignments, quality = 0.778, support = 2.04, residual support = 9.51: T QG2 VAL 43 - HZ2 TRP 27 3.12 +/- 0.83 68.152% * 53.2404% (0.90 10.00 1.24 8.22) = 70.901% kept T QD2 LEU 31 - HZ2 TRP 27 3.71 +/- 0.73 31.848% * 46.7596% (0.49 10.00 4.01 12.66) = 29.099% kept Distance limit 3.77 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 = 0.917, support = 1.26, residual support = 4.56: T QD1 ILE 89 - QD PHE 45 3.19 +/- 0.64 57.392% * 74.7185% (0.90 10.00 0.90 4.29) = 80.142% kept QG2 VAL 83 - QD PHE 45 3.34 +/- 0.31 42.252% * 25.1473% (1.00 1.00 2.72 5.64) = 19.857% kept QD2 LEU 31 - QD PHE 45 7.67 +/- 0.42 0.357% * 0.1341% (0.73 1.00 0.02 0.02) = 0.001% Distance limit 3.64 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 = 0.98, support = 2.64, residual support = 5.6: QG2 VAL 83 - QE PHE 45 1.91 +/- 0.16 95.257% * 58.6394% (0.98 2.67 5.64) = 96.702% kept QD1 ILE 89 - QE PHE 45 3.50 +/- 0.65 4.636% * 41.0886% (0.97 1.90 4.29) = 3.297% kept QD2 LEU 31 - QE PHE 45 6.22 +/- 0.41 0.107% * 0.2720% (0.61 0.02 0.02) = 0.001% Distance limit 3.57 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 = 17.7: T QG1 VAL 75 - QD PHE 45 2.72 +/- 0.39 99.939% * 99.9034% (1.00 10.00 2.96 17.68) = 100.000% kept QD1 LEU 115 - QD PHE 45 10.23 +/- 0.88 0.061% * 0.0966% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.83 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 = 17.7: T HB VAL 75 - QD PHE 45 3.50 +/- 0.28 98.514% * 99.7392% (0.99 10.00 2.00 17.68) = 99.999% kept HG3 LYS+ 74 - QD PHE 45 7.91 +/- 0.59 0.854% * 0.0378% (0.38 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QD PHE 45 9.68 +/- 0.40 0.247% * 0.0490% (0.49 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - QD PHE 45 10.78 +/- 0.53 0.131% * 0.0651% (0.65 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QD PHE 45 10.50 +/- 0.56 0.152% * 0.0343% (0.34 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - QD PHE 45 12.34 +/- 0.93 0.060% * 0.0610% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - QD PHE 45 13.02 +/- 0.37 0.041% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.97 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 = 0.639, support = 2.29, residual support = 8.75: T QG2 THR 77 - QD PHE 45 2.79 +/- 0.23 92.459% * 76.1631% (0.65 10.00 2.25 8.67) = 98.327% kept T HB3 ASP- 44 - QD PHE 45 4.60 +/- 0.11 5.136% * 23.2995% (0.20 10.00 4.41 13.41) = 1.671% kept HB3 LEU 80 - QD PHE 45 5.95 +/- 1.42 2.116% * 0.0442% (0.38 1.00 0.02 0.02) = 0.001% QB ALA 88 - QD PHE 45 7.76 +/- 0.29 0.229% * 0.1136% (0.97 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD PHE 45 11.57 +/- 0.58 0.020% * 0.0619% (0.53 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD PHE 45 10.90 +/- 0.36 0.028% * 0.0327% (0.28 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD PHE 45 13.23 +/- 0.59 0.009% * 0.0714% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD PHE 45 16.43 +/- 0.42 0.002% * 0.1021% (0.87 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD PHE 45 19.63 +/- 0.36 0.001% * 0.1114% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.45 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 = 0.727, support = 0.75, residual support = 23.7: QG2 THR 94 - QD PHE 45 3.86 +/- 0.27 68.663% * 67.1270% (0.80 0.75 27.09) = 85.090% kept HG12 ILE 89 - QD PHE 45 4.54 +/- 0.61 31.204% * 25.8744% (0.31 0.75 4.29) = 14.905% kept HB3 LEU 71 - QD PHE 45 12.67 +/- 0.54 0.058% * 2.2157% (0.99 0.02 0.02) = 0.002% HG3 LYS+ 111 - QD PHE 45 13.23 +/- 0.56 0.046% * 0.8390% (0.38 0.02 0.02) = 0.001% HD2 LYS+ 112 - QD PHE 45 16.17 +/- 0.69 0.014% * 2.2355% (1.00 0.02 0.02) = 0.001% HB3 LYS+ 112 - QD PHE 45 15.92 +/- 0.53 0.015% * 1.7084% (0.76 0.02 0.02) = 0.000% Distance limit 4.11 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 = 17.7: T QG1 VAL 75 - QE PHE 45 3.04 +/- 0.23 99.958% * 99.9191% (0.90 10.00 2.31 17.68) = 100.000% kept QD1 LEU 115 - QE PHE 45 11.58 +/- 0.83 0.042% * 0.0809% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 4.15 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 = 0.4, support = 0.02, residual support = 0.48: HB VAL 43 - QE PHE 45 2.16 +/- 0.66 92.985% * 19.2917% (0.38 0.02 0.02) = 89.203% kept HB ILE 89 - QE PHE 45 4.10 +/- 0.51 6.937% * 31.1768% (0.61 0.02 4.29) = 10.755% kept QD LYS+ 81 - QE PHE 45 9.57 +/- 0.72 0.024% * 15.8650% (0.31 0.02 0.02) = 0.019% QG1 ILE 56 - QE PHE 45 9.69 +/- 0.60 0.047% * 7.9310% (0.15 0.02 0.02) = 0.018% HB2 LYS+ 99 - QE PHE 45 13.82 +/- 0.44 0.003% * 14.2916% (0.28 0.02 0.02) = 0.002% HB3 LYS+ 99 - QE PHE 45 13.81 +/- 0.44 0.004% * 11.4438% (0.22 0.02 0.02) = 0.002% Distance limit 4.22 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 = 9.82: HB3 MET 96 - QE PHE 45 3.53 +/- 0.44 99.829% * 93.6218% (0.45 2.00 9.82) = 99.997% kept HB VAL 18 - QE PHE 45 12.04 +/- 1.09 0.088% * 1.4344% (0.69 0.02 0.02) = 0.001% HB2 LEU 40 - QE PHE 45 13.33 +/- 0.63 0.043% * 1.7443% (0.84 0.02 0.02) = 0.001% HB3 ARG+ 54 - QE PHE 45 16.34 +/- 0.56 0.012% * 1.9277% (0.92 0.02 0.02) = 0.000% HB2 LEU 67 - QE PHE 45 15.13 +/- 0.89 0.022% * 0.8585% (0.41 0.02 0.02) = 0.000% HB3 GLU- 14 - QE PHE 45 18.89 +/- 1.78 0.007% * 0.4133% (0.20 0.02 0.02) = 0.000% Distance limit 4.27 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 = 0.223, support = 1.97, residual support = 9.82: T HB2 MET 96 - QE PHE 45 3.81 +/- 0.15 96.672% * 96.9983% (0.22 10.00 1.97 9.82) = 99.992% kept T HB3 PHE 72 - QE PHE 45 10.46 +/- 0.64 0.252% * 0.7738% (0.18 10.00 0.02 0.02) = 0.002% HB3 ASP- 76 - QE PHE 45 8.94 +/- 0.26 0.607% * 0.3208% (0.73 1.00 0.02 0.02) = 0.002% QG GLN 90 - QE PHE 45 7.88 +/- 1.15 1.930% * 0.0984% (0.22 1.00 0.02 0.02) = 0.002% HG3 MET 92 - QE PHE 45 10.95 +/- 1.44 0.269% * 0.4264% (0.97 1.00 0.02 0.02) = 0.001% HB2 ASP- 105 - QE PHE 45 11.67 +/- 0.36 0.118% * 0.4079% (0.92 1.00 0.02 0.02) = 0.001% HB2 GLU- 29 - QE PHE 45 12.87 +/- 0.55 0.070% * 0.3963% (0.90 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - QE PHE 45 13.58 +/- 0.88 0.050% * 0.2325% (0.53 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QE PHE 45 16.52 +/- 0.57 0.015% * 0.2858% (0.65 1.00 0.02 0.02) = 0.000% QG GLU- 14 - QE PHE 45 16.94 +/- 1.66 0.017% * 0.0598% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 4.49 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 = 77.2: O T HZ PHE 45 - QE PHE 45 2.18 +/- 0.00 94.535% * 99.7396% (0.53 10.00 1.00 77.18) = 99.985% kept HZ3 TRP 27 - QE PHE 45 4.98 +/- 1.45 5.465% * 0.2604% (0.69 1.00 0.02 0.02) = 0.015% Distance limit 3.40 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 = 77.2: O QD PHE 45 - QE PHE 45 2.23 +/- 0.00 99.997% * 98.1507% (0.65 3.22 77.18) = 100.000% kept HD2 HIS 122 - QE PHE 45 12.96 +/- 0.53 0.003% * 0.8453% (0.90 0.02 0.02) = 0.000% HE22 GLN 116 - QE PHE 45 19.65 +/- 0.89 0.000% * 0.8175% (0.87 0.02 0.02) = 0.000% HE22 GLN 17 - QE PHE 45 17.66 +/- 1.53 0.001% * 0.1865% (0.20 0.02 0.02) = 0.000% Distance limit 3.32 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 = 9.82: HB3 MET 96 - QD PHE 45 4.63 +/- 0.17 99.109% * 96.5080% (0.80 2.00 9.82) = 99.995% kept HB VAL 18 - QD PHE 45 11.36 +/- 0.99 0.523% * 0.4111% (0.34 0.02 0.02) = 0.002% HB2 LEU 40 - QD PHE 45 14.25 +/- 0.59 0.123% * 1.2052% (1.00 0.02 0.02) = 0.002% HB3 ARG+ 54 - QD PHE 45 14.18 +/- 0.58 0.127% * 0.7310% (0.61 0.02 0.02) = 0.001% HB2 LEU 67 - QD PHE 45 15.07 +/- 0.84 0.088% * 0.1860% (0.15 0.02 0.02) = 0.000% HB3 GLU- 14 - QD PHE 45 19.10 +/- 1.83 0.025% * 0.5867% (0.49 0.02 0.02) = 0.000% HG3 MET 11 - QD PHE 45 25.39 +/- 2.92 0.005% * 0.3720% (0.31 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.20 A, kept. Peak 96 (2.22, 6.86, 131.77 ppm): 9 chemical-shift based assignments, quality = 0.87, support = 1.94, residual support = 9.28: HB2 MET 96 - QD PHE 45 5.26 +/- 0.18 83.760% * 63.5771% (0.87 2.00 9.82) = 94.507% kept HB3 ASP- 76 - QD PHE 45 7.66 +/- 0.24 9.060% * 33.9431% (0.92 1.00 0.02) = 5.458% kept HG3 MET 92 - QD PHE 45 9.16 +/- 1.31 5.457% * 0.2500% (0.34 0.02 0.02) = 0.024% HB2 ASP- 105 - QD PHE 45 11.77 +/- 0.28 0.673% * 0.5322% (0.73 0.02 0.02) = 0.006% HB VAL 70 - QD PHE 45 13.62 +/- 0.42 0.284% * 0.3286% (0.45 0.02 0.02) = 0.002% QG GLN 17 - QD PHE 45 14.20 +/- 0.56 0.224% * 0.2751% (0.38 0.02 0.02) = 0.001% HB2 GLU- 25 - QD PHE 45 13.79 +/- 0.41 0.266% * 0.2038% (0.28 0.02 0.02) = 0.001% HB2 GLU- 29 - QD PHE 45 14.18 +/- 0.53 0.225% * 0.1828% (0.25 0.02 0.02) = 0.001% HG2 GLU- 100 - QD PHE 45 18.12 +/- 0.57 0.051% * 0.7073% (0.97 0.02 0.02) = 0.001% Distance limit 4.67 A violated in 4 structures by 0.50 A, kept. Peak 97 (2.43, 6.86, 131.77 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 4.62, residual support = 77.2: O T HB3 PHE 45 - QD PHE 45 2.28 +/- 0.02 99.896% * 99.5701% (0.80 10.00 4.62 77.18) = 100.000% kept HB3 ASP- 86 - QD PHE 45 8.01 +/- 0.35 0.056% * 0.1079% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 107 - QD PHE 45 8.38 +/- 0.36 0.042% * 0.0467% (0.38 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - QD PHE 45 12.72 +/- 0.60 0.004% * 0.0996% (0.80 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - QD PHE 45 15.42 +/- 0.50 0.001% * 0.1200% (0.97 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - QD PHE 45 14.36 +/- 0.37 0.002% * 0.0557% (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 98 (3.06, 6.86, 131.77 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 3.92, residual support = 77.2: O T HB2 PHE 45 - QD PHE 45 2.68 +/- 0.05 99.820% * 99.8423% (0.97 10.00 3.92 77.18) = 100.000% kept HB2 CYS 21 - QD PHE 45 7.87 +/- 0.62 0.174% * 0.0544% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - QD PHE 45 13.54 +/- 0.46 0.006% * 0.1032% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.73 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 = 27.1: HB THR 94 - QD PHE 45 4.16 +/- 0.36 95.257% * 93.8952% (0.69 2.96 27.09) = 99.974% kept QB SER 85 - QD PHE 45 8.25 +/- 0.18 1.729% * 0.8745% (0.95 0.02 0.02) = 0.017% QB SER 48 - QD PHE 45 10.29 +/- 0.29 0.448% * 0.7403% (0.80 0.02 0.02) = 0.004% HA ALA 88 - QD PHE 45 8.13 +/- 0.36 2.050% * 0.1426% (0.15 0.02 0.02) = 0.003% HD2 PRO 52 - QD PHE 45 11.30 +/- 0.90 0.265% * 0.2853% (0.31 0.02 0.02) = 0.001% HA2 GLY 51 - QD PHE 45 13.99 +/- 0.38 0.071% * 0.4864% (0.53 0.02 0.02) = 0.000% HA LYS+ 65 - QD PHE 45 16.54 +/- 0.35 0.027% * 0.8291% (0.90 0.02 0.02) = 0.000% HA ALA 120 - QD PHE 45 17.56 +/- 0.42 0.018% * 0.8922% (0.97 0.02 0.02) = 0.000% QB SER 117 - QD PHE 45 14.38 +/- 0.44 0.059% * 0.2570% (0.28 0.02 0.02) = 0.000% HA2 GLY 16 - QD PHE 45 18.46 +/- 0.63 0.014% * 0.8745% (0.95 0.02 0.02) = 0.000% HA LYS+ 121 - QD PHE 45 17.43 +/- 0.41 0.019% * 0.5607% (0.61 0.02 0.02) = 0.000% HA GLN 32 - QD PHE 45 15.24 +/- 0.59 0.043% * 0.1619% (0.18 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.08 A, kept. Peak 100 (4.31, 6.86, 131.77 ppm): 10 chemical-shift based assignments, quality = 0.341, support = 3.81, residual support = 13.4: HA ASP- 44 - QD PHE 45 2.69 +/- 0.20 96.712% * 92.7671% (0.34 3.81 13.41) = 99.985% kept HB THR 77 - QD PHE 45 5.03 +/- 0.32 2.876% * 0.3973% (0.28 0.02 8.67) = 0.013% HA ASP- 86 - QD PHE 45 9.23 +/- 0.25 0.065% * 1.4006% (0.98 0.02 0.02) = 0.001% HA SER 85 - QD PHE 45 8.22 +/- 0.28 0.136% * 0.3973% (0.28 0.02 0.02) = 0.001% HA TRP 87 - QD PHE 45 7.81 +/- 0.36 0.188% * 0.2205% (0.15 0.02 0.02) = 0.000% HA LEU 104 - QD PHE 45 14.48 +/- 0.25 0.004% * 1.1935% (0.84 0.02 0.02) = 0.000% HA ILE 103 - QD PHE 45 11.58 +/- 0.26 0.017% * 0.2828% (0.20 0.02 0.02) = 0.000% HA GLU- 14 - QD PHE 45 19.55 +/- 1.35 0.001% * 1.4257% (1.00 0.02 0.02) = 0.000% HA ALA 12 - QD PHE 45 23.52 +/- 2.40 0.000% * 1.3790% (0.97 0.02 0.02) = 0.000% HA MET 11 - QD PHE 45 25.41 +/- 3.44 0.000% * 0.5363% (0.38 0.02 0.02) = 0.000% Distance limit 4.55 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 = 77.2: HA PHE 45 - QD PHE 45 3.08 +/- 0.17 99.554% * 96.5638% (0.25 4.62 77.18) = 99.997% kept HA MET 92 - QD PHE 45 7.86 +/- 0.46 0.381% * 0.4179% (0.25 0.02 0.02) = 0.002% HA VAL 41 - QD PHE 45 10.66 +/- 0.28 0.060% * 1.3421% (0.80 0.02 0.02) = 0.001% HA HIS 122 - QD PHE 45 16.02 +/- 0.59 0.005% * 1.6761% (1.00 0.02 0.02) = 0.000% Distance limit 4.46 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 = 4.89, residual support = 74.7: HN PHE 45 - QD PHE 45 2.20 +/- 0.21 94.922% * 55.9930% (0.45 4.93 77.18) = 96.039% kept HN ASP- 44 - QD PHE 45 3.81 +/- 0.28 5.049% * 43.4128% (0.45 3.83 13.41) = 3.961% kept HN ALA 110 - QD PHE 45 8.87 +/- 0.33 0.025% * 0.3477% (0.69 0.02 0.02) = 0.000% HN GLU- 25 - QD PHE 45 12.02 +/- 0.42 0.004% * 0.2464% (0.49 0.02 0.02) = 0.000% Distance limit 4.43 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 = 77.2: O QE PHE 45 - HZ PHE 45 2.18 +/- 0.00 99.995% * 97.6566% (0.98 1.00 77.18) = 100.000% kept QD PHE 72 - HZ PHE 45 11.51 +/- 0.55 0.005% * 1.7284% (0.87 0.02 0.02) = 0.000% HD22 ASN 69 - HZ PHE 45 20.01 +/- 1.19 0.000% * 0.6150% (0.31 0.02 0.02) = 0.000% Distance limit 3.81 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 = 0.49, support = 4.48, residual support = 63.5: HN TRP 49 - HD1 TRP 49 2.57 +/- 0.54 88.886% * 34.7605% (0.38 4.74 77.59) = 81.055% kept HN CYS 50 - HD1 TRP 49 4.80 +/- 1.73 11.110% * 65.0025% (0.98 3.39 3.29) = 18.945% kept HN VAL 83 - HD1 TRP 49 15.13 +/- 0.62 0.004% * 0.2371% (0.61 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 105 (11.09, 7.35, 128.88 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 2.01, residual support = 77.6: O HE1 TRP 49 - HD1 TRP 49 2.64 +/- 0.00 100.000% *100.0000% (0.84 2.01 77.59) = 100.000% kept Distance limit 3.35 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 = 77.6: O HH2 TRP 49 - HZ2 TRP 49 2.52 +/- 0.00 99.999% * 98.0741% (0.41 1.00 77.59) = 100.000% kept QD PHE 97 - HZ2 TRP 49 19.07 +/- 1.03 0.001% * 0.7362% (0.15 0.02 0.02) = 0.000% HE21 GLN 30 - HZ2 TRP 49 22.55 +/- 1.60 0.000% * 1.1897% (0.25 0.02 0.02) = 0.000% Distance limit 3.36 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 = 77.6: O HE1 TRP 49 - HZ2 TRP 49 2.85 +/- 0.00 100.000% *100.0000% (0.53 1.00 77.59) = 100.000% kept Distance limit 4.16 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 = 77.6: O HZ2 TRP 49 - HH2 TRP 49 2.52 +/- 0.00 100.000% * 98.7227% (1.00 1.00 77.59) = 100.000% kept HN LYS+ 121 - HH2 TRP 49 25.30 +/- 1.06 0.000% * 1.2773% (0.65 0.02 0.02) = 0.000% Distance limit 3.23 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 = 0.972, support = 1.3, residual support = 5.48: QG2 VAL 83 - HZ PHE 45 2.98 +/- 0.49 76.422% * 67.9278% (0.99 1.37 5.64) = 87.959% kept QD1 ILE 89 - HZ PHE 45 4.32 +/- 0.95 22.701% * 31.2727% (0.84 0.75 4.29) = 12.029% kept QD2 LEU 31 - HZ PHE 45 6.54 +/- 0.52 0.877% * 0.7995% (0.80 0.02 0.02) = 0.012% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 111 (3.70, 7.35, 128.88 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 3.69, residual support = 77.6: O T HB2 TRP 49 - HD1 TRP 49 2.89 +/- 0.22 99.956% * 99.5547% (0.65 10.00 3.69 77.59) = 100.000% kept HA VAL 75 - HD1 TRP 49 13.43 +/- 0.84 0.014% * 0.0871% (0.57 1.00 0.02 0.02) = 0.000% HA ALA 84 - HD1 TRP 49 12.82 +/- 0.74 0.016% * 0.0690% (0.45 1.00 0.02 0.02) = 0.000% HD3 PRO 58 - HD1 TRP 49 16.44 +/- 1.84 0.006% * 0.0475% (0.31 1.00 0.02 0.02) = 0.000% HA2 GLY 109 - HD1 TRP 49 15.68 +/- 1.36 0.006% * 0.0428% (0.28 1.00 0.02 0.02) = 0.000% HA ILE 119 - HD1 TRP 49 24.59 +/- 1.57 0.000% * 0.1117% (0.73 1.00 0.02 0.02) = 0.000% HA THR 118 - HD1 TRP 49 25.35 +/- 1.54 0.000% * 0.0871% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 4.17 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 = 3.69, residual support = 77.6: O T HB3 TRP 49 - HD1 TRP 49 3.86 +/- 0.04 99.989% * 99.9191% (0.90 10.00 3.69 77.59) = 100.000% kept HB3 PHE 59 - HD1 TRP 49 18.35 +/- 1.73 0.011% * 0.0809% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.37 A, kept. Peak 113 (0.38, 7.35, 128.88 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 2.54, residual support = 15.0: QB ALA 47 - HD1 TRP 49 3.31 +/- 0.97 99.981% * 98.5626% (0.84 2.54 14.99) = 100.000% kept QG1 VAL 42 - HD1 TRP 49 17.36 +/- 1.17 0.008% * 0.6735% (0.73 0.02 0.02) = 0.000% QB ALA 64 - HD1 TRP 49 18.65 +/- 1.33 0.005% * 0.4158% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 112 - HD1 TRP 49 19.14 +/- 2.14 0.005% * 0.3481% (0.38 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.03 A, kept. Peak 118 (1.84, 7.49, 115.54 ppm): 13 chemical-shift based assignments, quality = 0.616, support = 0.731, residual support = 1.24: HB3 GLN 90 - HZ2 TRP 49 5.49 +/- 2.24 74.088% * 25.6869% (0.45 1.00 0.72 0.80) = 59.875% kept HB3 PRO 52 - HZ2 TRP 49 10.54 +/- 3.69 24.569% * 51.8706% (0.87 1.00 0.75 1.89) = 40.095% kept QB LYS+ 81 - HZ2 TRP 49 9.96 +/- 1.97 0.982% * 0.5985% (0.38 1.00 0.02 0.02) = 0.018% HG2 ARG+ 54 - HZ2 TRP 49 13.43 +/- 2.64 0.296% * 1.0954% (0.69 1.00 0.02 0.02) = 0.010% QB LYS+ 106 - HZ2 TRP 49 15.91 +/- 0.92 0.040% * 0.5439% (0.34 1.00 0.02 0.02) = 0.001% T HG LEU 123 - HZ2 TRP 49 28.66 +/- 1.85 0.001% * 13.8322% (0.87 10.00 0.02 0.02) = 0.001% HG12 ILE 103 - HZ2 TRP 49 22.31 +/- 0.93 0.005% * 0.9672% (0.61 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HZ2 TRP 49 22.85 +/- 1.19 0.005% * 1.0316% (0.65 1.00 0.02 0.02) = 0.000% HB ILE 103 - HZ2 TRP 49 23.51 +/- 0.98 0.004% * 1.1579% (0.73 1.00 0.02 0.02) = 0.000% HB VAL 41 - HZ2 TRP 49 23.35 +/- 0.81 0.004% * 0.7149% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HZ2 TRP 49 25.19 +/- 0.78 0.002% * 0.8390% (0.53 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HZ2 TRP 49 24.45 +/- 1.64 0.003% * 0.4434% (0.28 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HZ2 TRP 49 30.98 +/- 1.99 0.001% * 1.2187% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.16 A, kept. Peak 119 (0.38, 7.49, 115.54 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 2.03, residual support = 15.0: QB ALA 47 - HZ2 TRP 49 3.97 +/- 0.40 99.936% * 98.0051% (0.69 2.03 14.99) = 100.000% kept QG1 VAL 42 - HZ2 TRP 49 16.71 +/- 0.80 0.022% * 0.7942% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 112 - HZ2 TRP 49 18.44 +/- 2.99 0.033% * 0.3498% (0.25 0.02 0.02) = 0.000% QB ALA 64 - HZ2 TRP 49 19.24 +/- 1.06 0.010% * 0.8509% (0.61 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.13 A, kept. Peak 120 (2.30, 7.18, 125.21 ppm): 10 chemical-shift based assignments, quality = 0.425, support = 0.633, residual support = 1.59: HG2 PRO 52 - HH2 TRP 49 7.68 +/- 2.47 26.102% * 73.0242% (0.34 0.75 1.89) = 83.909% kept HG2 MET 92 - HH2 TRP 49 5.39 +/- 1.10 73.604% * 4.9520% (0.87 0.02 0.02) = 16.046% kept HB2 GLU- 79 - HH2 TRP 49 14.60 +/- 1.53 0.143% * 4.1454% (0.73 0.02 0.02) = 0.026% QG GLU- 114 - HH2 TRP 49 15.28 +/- 0.99 0.079% * 4.5712% (0.80 0.02 0.02) = 0.016% HB2 ASP- 44 - HH2 TRP 49 16.18 +/- 0.92 0.062% * 0.9998% (0.18 0.02 0.02) = 0.003% HG3 GLU- 25 - HH2 TRP 49 26.48 +/- 2.21 0.004% * 1.1298% (0.20 0.02 0.02) = 0.000% QB MET 11 - HH2 TRP 49 34.04 +/- 3.51 0.001% * 3.9214% (0.69 0.02 0.02) = 0.000% HG3 GLU- 36 - HH2 TRP 49 34.34 +/- 1.64 0.001% * 4.9520% (0.87 0.02 0.02) = 0.000% QG GLU- 15 - HH2 TRP 49 27.75 +/- 1.28 0.002% * 1.4235% (0.25 0.02 0.02) = 0.000% QG GLU- 14 - HH2 TRP 49 27.60 +/- 1.94 0.003% * 0.8808% (0.15 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.29 A, kept. Peak 121 (1.84, 7.18, 125.21 ppm): 13 chemical-shift based assignments, quality = 0.707, support = 1.43, residual support = 1.47: HB3 PRO 52 - HH2 TRP 49 9.48 +/- 3.09 25.007% * 77.6571% (0.87 1.85 1.89) = 61.675% kept HB3 GLN 90 - HH2 TRP 49 6.09 +/- 2.94 74.119% * 16.2759% (0.45 0.75 0.80) = 38.312% kept HG2 ARG+ 54 - HH2 TRP 49 13.19 +/- 2.41 0.321% * 0.6650% (0.69 0.02 0.02) = 0.007% QB LYS+ 81 - HH2 TRP 49 11.71 +/- 2.06 0.450% * 0.3633% (0.38 0.02 0.02) = 0.005% QB LYS+ 106 - HH2 TRP 49 15.48 +/- 1.09 0.068% * 0.3302% (0.34 0.02 0.02) = 0.001% HG12 ILE 103 - HH2 TRP 49 22.32 +/- 1.69 0.008% * 0.5872% (0.61 0.02 0.02) = 0.000% HB3 ASP- 105 - HH2 TRP 49 22.39 +/- 0.98 0.007% * 0.6263% (0.65 0.02 0.02) = 0.000% HB ILE 103 - HH2 TRP 49 23.34 +/- 1.71 0.006% * 0.7030% (0.73 0.02 0.02) = 0.000% HB VAL 41 - HH2 TRP 49 23.77 +/- 1.50 0.005% * 0.4340% (0.45 0.02 0.02) = 0.000% QB LYS+ 33 - HH2 TRP 49 26.09 +/- 1.32 0.003% * 0.5093% (0.53 0.02 0.02) = 0.000% HG LEU 123 - HH2 TRP 49 28.15 +/- 1.16 0.002% * 0.8397% (0.87 0.02 0.02) = 0.000% QB LYS+ 66 - HH2 TRP 49 24.36 +/- 1.31 0.004% * 0.2692% (0.28 0.02 0.02) = 0.000% HG3 PRO 68 - HH2 TRP 49 31.13 +/- 1.63 0.001% * 0.7398% (0.76 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.26 A, kept. Peak 122 (3.36, 7.32, 132.31 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 2.24, residual support = 19.2: O QB PHE 55 - QD PHE 55 2.14 +/- 0.00 99.694% * 94.0118% (0.25 2.24 19.23) = 99.994% kept HD2 ARG+ 54 - QD PHE 55 6.59 +/- 0.82 0.206% * 2.0377% (0.61 0.02 2.44) = 0.004% HB3 CYS 53 - QD PHE 55 7.79 +/- 0.91 0.066% * 1.7676% (0.53 0.02 0.02) = 0.001% HD3 PRO 93 - QD PHE 55 8.55 +/- 1.08 0.034% * 1.1460% (0.34 0.02 0.02) = 0.000% HD3 PRO 68 - QD PHE 55 18.08 +/- 1.08 0.000% * 1.0369% (0.31 0.02 0.02) = 0.000% Distance limit 3.61 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 = 0.845, support = 1.77, residual support = 18.1: HA PHE 55 - QD PHE 55 3.26 +/- 0.28 94.067% * 48.8943% (0.84 1.78 19.23) = 94.068% kept HA ALA 110 - QD PHE 55 5.55 +/- 0.62 5.807% * 49.9379% (1.00 1.52 0.51) = 5.931% kept HA VAL 107 - QD PHE 55 10.67 +/- 0.41 0.090% * 0.2240% (0.34 0.02 0.02) = 0.000% HA GLN 90 - QD PHE 55 16.91 +/- 1.16 0.007% * 0.6338% (0.97 0.02 0.02) = 0.000% HA ALA 91 - QD PHE 55 13.84 +/- 0.95 0.021% * 0.1462% (0.22 0.02 0.02) = 0.000% HA VAL 42 - QD PHE 55 16.00 +/- 0.52 0.008% * 0.1637% (0.25 0.02 0.02) = 0.000% Distance limit 4.01 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 = 0.798, support = 0.456, residual support = 0.512: QB ALA 110 - QD PHE 55 4.12 +/- 0.58 88.555% * 50.4446% (0.80 1.00 0.46 0.51) = 99.618% kept HB3 LEU 115 - QD PHE 55 6.38 +/- 0.76 9.611% * 0.8498% (0.31 1.00 0.02 0.02) = 0.182% T QG LYS+ 66 - QD PHE 55 12.33 +/- 0.97 0.181% * 26.0444% (0.95 10.00 0.02 0.02) = 0.105% QB ALA 61 - QD PHE 55 8.65 +/- 0.69 1.478% * 2.6571% (0.97 1.00 0.02 0.02) = 0.088% T HG LEU 67 - QD PHE 55 17.80 +/- 1.80 0.021% * 6.1296% (0.22 10.00 0.02 0.02) = 0.003% HB3 LEU 67 - QD PHE 55 18.01 +/- 1.56 0.019% * 2.7532% (1.00 1.00 0.02 0.02) = 0.001% HG LEU 73 - QD PHE 55 18.29 +/- 0.79 0.014% * 2.2046% (0.80 1.00 0.02 0.02) = 0.001% HB3 LYS+ 74 - QD PHE 55 14.99 +/- 1.08 0.050% * 0.4822% (0.18 1.00 0.02 0.02) = 0.001% HG LEU 80 - QD PHE 55 19.66 +/- 0.96 0.009% * 2.2997% (0.84 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD PHE 55 20.21 +/- 1.02 0.008% * 1.9993% (0.73 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD PHE 55 16.61 +/- 1.29 0.029% * 0.5449% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 40 - QD PHE 55 18.63 +/- 0.73 0.012% * 0.8498% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD PHE 55 19.43 +/- 1.07 0.011% * 0.8498% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD PHE 55 25.08 +/- 1.06 0.002% * 1.8912% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 5 structures by 0.35 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 125 (0.58, 7.32, 132.31 ppm): 7 chemical-shift based assignments, quality = 0.862, support = 0.0198, residual support = 0.0198: QD2 LEU 115 - QD PHE 55 5.11 +/- 0.27 94.392% * 6.9139% (0.87 1.00 0.02 0.02) = 94.081% kept QD1 LEU 63 - QD PHE 55 8.98 +/- 0.57 3.476% * 7.9528% (1.00 1.00 0.02 0.02) = 3.985% kept QD2 LEU 63 - QD PHE 55 10.22 +/- 0.96 1.834% * 4.1935% (0.53 1.00 0.02 0.02) = 1.109% kept T QD2 LEU 80 - QD PHE 55 17.36 +/- 0.95 0.068% * 66.5753% (0.84 10.00 0.02 0.02) = 0.651% QD1 LEU 73 - QD PHE 55 16.21 +/- 0.48 0.097% * 7.9528% (1.00 1.00 0.02 0.02) = 0.111% QD1 LEU 104 - QD PHE 55 17.06 +/- 0.46 0.071% * 4.8344% (0.61 1.00 0.02 0.02) = 0.050% QG1 VAL 83 - QD PHE 55 17.52 +/- 0.61 0.062% * 1.5774% (0.20 1.00 0.02 0.02) = 0.014% Distance limit 4.09 A violated in 19 structures by 0.97 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 2.44 +/- 0.27 99.995% * 72.5341% (0.99 0.02 0.02) = 99.998% kept HB3 TRP 49 - QE PHE 95 13.70 +/- 0.70 0.005% * 27.4659% (0.38 0.02 0.02) = 0.002% Distance limit 4.03 A violated in 0 structures by 0.00 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 = 0.313, support = 2.59, residual support = 41.3: HB VAL 107 - QE PHE 95 4.61 +/- 0.32 62.152% * 63.5621% (0.28 1.00 2.86 45.63) = 90.527% kept T QE LYS+ 112 - QE PHE 95 5.31 +/- 0.53 29.695% * 10.9854% (0.69 10.00 0.02 0.02) = 7.475% kept HB3 PHE 45 - QE PHE 95 7.20 +/- 0.52 4.742% * 12.9732% (0.69 1.00 0.24 1.89) = 1.410% kept T HB3 ASP- 62 - QE PHE 95 7.78 +/- 0.37 2.804% * 9.0542% (0.57 10.00 0.02 0.02) = 0.582% HG3 MET 96 - QE PHE 95 10.07 +/- 0.08 0.556% * 0.3165% (0.20 1.00 0.02 11.99) = 0.004% HB3 ASP- 86 - QE PHE 95 15.66 +/- 0.47 0.040% * 1.5128% (0.95 1.00 0.02 0.02) = 0.001% HG2 GLU- 29 - QE PHE 95 19.92 +/- 0.99 0.010% * 1.5957% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 129 (1.70, 7.33, 131.79 ppm): 10 chemical-shift based assignments, quality = 0.526, support = 0.624, residual support = 0.883: QG1 ILE 56 - QE PHE 95 1.92 +/- 0.29 99.674% * 73.7898% (0.53 0.62 0.88) = 99.991% kept HG3 PRO 93 - QE PHE 95 6.34 +/- 0.57 0.255% * 1.6877% (0.38 0.02 0.02) = 0.006% HB3 MET 92 - QE PHE 95 8.65 +/- 0.78 0.039% * 3.6007% (0.80 0.02 0.02) = 0.002% QD LYS+ 106 - QE PHE 95 9.89 +/- 0.62 0.009% * 4.4867% (1.00 0.02 0.02) = 0.001% HB2 LEU 73 - QE PHE 95 9.49 +/- 0.64 0.009% * 4.1510% (0.92 0.02 0.02) = 0.000% HD2 LYS+ 111 - QE PHE 95 9.74 +/- 0.43 0.011% * 3.0888% (0.69 0.02 0.02) = 0.000% QD LYS+ 99 - QE PHE 95 14.67 +/- 0.45 0.001% * 4.4967% (1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE PHE 95 13.21 +/- 0.39 0.001% * 1.8487% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 99 - QE PHE 95 15.22 +/- 0.74 0.001% * 1.8487% (0.41 0.02 0.02) = 0.000% QD LYS+ 102 - QE PHE 95 16.98 +/- 0.67 0.000% * 1.0011% (0.22 0.02 0.02) = 0.000% Distance limit 4.38 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 = 45.6: QG2 VAL 107 - QE PHE 95 2.94 +/- 0.28 97.901% * 96.0348% (0.69 1.00 2.61 45.63) = 99.990% kept QG2 THR 94 - QE PHE 95 5.87 +/- 0.19 1.672% * 0.3650% (0.34 1.00 0.02 14.24) = 0.006% T QB ALA 20 - QE PHE 95 9.93 +/- 0.54 0.081% * 1.6511% (0.15 10.00 0.02 0.02) = 0.001% HB3 LYS+ 112 - QE PHE 95 7.92 +/- 0.52 0.312% * 0.4016% (0.38 1.00 0.02 0.02) = 0.001% HG13 ILE 103 - QE PHE 95 12.48 +/- 0.50 0.019% * 1.0677% (1.00 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QE PHE 95 12.83 +/- 0.78 0.015% * 0.4798% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 4.43 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 = 0.875, support = 2.63, residual support = 7.25: QD2 LEU 115 - QE PHE 95 3.42 +/- 0.35 79.444% * 71.5149% (0.87 1.00 2.76 7.68) = 93.650% kept QD1 LEU 63 - QE PHE 95 4.50 +/- 0.26 17.364% * 22.1071% (1.00 1.00 0.74 1.00) = 6.328% kept QD2 LEU 63 - QE PHE 95 6.39 +/- 0.56 2.827% * 0.3142% (0.53 1.00 0.02 1.00) = 0.015% T QD2 LEU 80 - QE PHE 95 11.52 +/- 0.75 0.069% * 4.9877% (0.84 10.00 0.02 0.02) = 0.006% QD1 LEU 73 - QE PHE 95 9.62 +/- 0.56 0.193% * 0.5958% (1.00 1.00 0.02 0.02) = 0.002% QD1 LEU 104 - QE PHE 95 12.21 +/- 0.45 0.042% * 0.3622% (0.61 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QE PHE 95 11.51 +/- 0.47 0.061% * 0.1182% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 132 (0.41, 7.33, 131.79 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 1.5, residual support = 7.68: T QD1 LEU 115 - QE PHE 95 3.03 +/- 0.95 97.856% * 99.7022% (0.34 10.00 1.50 7.68) = 99.997% kept QB ALA 64 - QE PHE 95 7.77 +/- 0.53 1.073% * 0.2206% (0.57 1.00 0.02 0.02) = 0.002% QG1 VAL 75 - QE PHE 95 7.68 +/- 0.92 1.071% * 0.0771% (0.20 1.00 0.02 0.02) = 0.001% Distance limit 4.07 A violated in 1 structures by 0.10 A, kept. Peak 133 (7.62, 7.29, 132.36 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 1.11, residual support = 68.9: O QE PHE 60 - QD PHE 60 2.23 +/- 0.00 99.477% * 96.3197% (0.84 1.11 68.93) = 99.998% kept HN LEU 63 - QD PHE 60 5.39 +/- 0.21 0.518% * 0.3195% (0.15 0.02 11.19) = 0.002% HZ2 TRP 87 - QD PHE 60 12.78 +/- 0.45 0.003% * 1.8571% (0.90 0.02 0.02) = 0.000% HD21 ASN 28 - QD PHE 60 14.24 +/- 0.68 0.002% * 1.5037% (0.73 0.02 0.02) = 0.000% Distance limit 3.51 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 = 3.79, residual support = 68.9: O T HB3 PHE 60 - QD PHE 60 2.46 +/- 0.14 99.854% * 99.7227% (0.73 10.00 3.79 68.93) = 100.000% kept QE LYS+ 65 - QD PHE 60 8.34 +/- 0.95 0.085% * 0.0241% (0.18 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - QD PHE 60 11.91 +/- 1.21 0.011% * 0.0723% (0.53 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - QD PHE 60 9.71 +/- 0.99 0.034% * 0.0212% (0.15 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD PHE 60 10.91 +/- 0.63 0.014% * 0.0186% (0.14 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD PHE 60 16.61 +/- 1.01 0.001% * 0.0943% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QD PHE 60 15.07 +/- 0.41 0.002% * 0.0468% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.02 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 = 0.844, support = 0.0199, residual support = 0.994: QD2 LEU 73 - QD PHE 60 5.01 +/- 0.42 80.386% * 16.8689% (0.84 1.00 0.02 1.29) = 76.874% kept QD1 ILE 56 - QD PHE 60 6.83 +/- 0.76 17.564% * 20.0170% (0.99 1.00 0.02 0.02) = 19.931% kept T QG1 VAL 41 - QD PHE 60 10.11 +/- 0.57 1.298% * 35.3689% (0.18 10.00 0.02 0.02) = 2.603% kept HG LEU 31 - QD PHE 60 11.52 +/- 0.79 0.595% * 13.8726% (0.69 1.00 0.02 0.02) = 0.468% HG3 LYS+ 121 - QD PHE 60 14.48 +/- 1.04 0.158% * 13.8726% (0.69 1.00 0.02 0.02) = 0.124% Distance limit 3.68 A violated in 20 structures by 1.13 A, eliminated. Peak unassigned. Peak 139 (0.40, 7.29, 132.36 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 1.67, residual support = 2.32: QB ALA 64 - QD PHE 60 3.91 +/- 0.35 100.000% *100.0000% (0.95 1.67 2.32) = 100.000% kept Distance limit 3.62 A violated in 1 structures by 0.35 A, kept. Peak 140 (8.40, 7.13, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.08, residual support = 62.5: HN PHE 97 - QD PHE 97 3.44 +/- 0.32 99.390% * 99.3254% (0.97 4.08 62.53) = 99.997% kept HN LEU 115 - QD PHE 97 8.41 +/- 0.37 0.548% * 0.4865% (0.97 0.02 0.02) = 0.003% HN ASP- 113 - QD PHE 97 12.03 +/- 0.22 0.061% * 0.0998% (0.20 0.02 0.02) = 0.000% HN ALA 12 - QD PHE 97 23.41 +/- 2.14 0.001% * 0.0883% (0.18 0.02 0.02) = 0.000% Distance limit 4.28 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 = 0.682, support = 0.0199, residual support = 0.0199: HA ILE 119 - QD PHE 97 5.48 +/- 0.45 44.219% * 20.8964% (0.76 0.02 0.02) = 50.177% kept HA THR 118 - QD PHE 97 5.25 +/- 0.30 54.678% * 16.5844% (0.61 0.02 0.02) = 49.242% kept HA2 GLY 109 - QD PHE 97 11.94 +/- 0.30 0.385% * 8.4394% (0.31 0.02 0.02) = 0.176% HD3 PRO 58 - QD PHE 97 11.75 +/- 0.24 0.415% * 7.6024% (0.28 0.02 0.02) = 0.171% HA VAL 75 - QD PHE 97 13.58 +/- 0.51 0.182% * 14.3858% (0.53 0.02 0.02) = 0.142% HA ALA 84 - QD PHE 97 14.70 +/- 0.58 0.111% * 13.3093% (0.49 0.02 0.02) = 0.080% HB2 TRP 49 - QD PHE 97 21.47 +/- 0.40 0.011% * 18.7822% (0.69 0.02 0.02) = 0.012% Distance limit 3.93 A violated in 19 structures by 0.78 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 = 62.5: O T HB2 PHE 97 - QD PHE 97 2.34 +/- 0.10 99.159% * 99.6874% (0.90 10.00 2.44 62.53) = 100.000% kept QE LYS+ 106 - QD PHE 97 6.98 +/- 0.63 0.184% * 0.1051% (0.95 1.00 0.02 11.25) = 0.000% QE LYS+ 99 - QD PHE 97 5.91 +/- 0.77 0.596% * 0.0220% (0.20 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - QD PHE 97 8.43 +/- 0.78 0.058% * 0.0890% (0.80 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD PHE 97 13.77 +/- 0.32 0.002% * 0.0964% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 4.26 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 = 62.5: O T HB3 PHE 97 - QD PHE 97 2.54 +/- 0.12 99.954% * 99.7112% (1.00 10.00 2.74 62.53) = 100.000% kept HB2 GLN 116 - QD PHE 97 10.55 +/- 0.28 0.020% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - QD PHE 97 10.81 +/- 0.68 0.018% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - QD PHE 97 12.60 +/- 0.72 0.007% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% QG GLU- 79 - QD PHE 97 17.34 +/- 0.70 0.001% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.81 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 = 0.83, support = 0.978, residual support = 2.43: QG1 VAL 107 - QD PHE 97 3.92 +/- 0.22 91.921% * 82.1804% (0.84 0.99 2.46) = 98.676% kept HG13 ILE 119 - QD PHE 97 6.12 +/- 0.68 7.778% * 12.9787% (0.41 0.32 0.02) = 1.319% kept HD3 LYS+ 112 - QD PHE 97 12.79 +/- 1.03 0.088% * 1.9539% (0.98 0.02 0.02) = 0.002% HB3 LEU 31 - QD PHE 97 11.52 +/- 0.93 0.180% * 0.8937% (0.45 0.02 0.02) = 0.002% QG1 VAL 24 - QD PHE 97 15.01 +/- 1.01 0.033% * 1.9933% (1.00 0.02 0.02) = 0.001% Distance limit 3.70 A violated in 0 structures by 0.20 A, kept. Peak 145 (1.02, 7.13, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.691, support = 3.24, residual support = 18.0: HB2 LEU 104 - QD PHE 97 4.24 +/- 0.43 80.909% * 90.2665% (0.69 3.30 18.28) = 98.224% kept QD1 ILE 119 - QD PHE 97 6.21 +/- 0.89 14.741% * 8.8310% (0.95 0.23 0.02) = 1.751% kept QG2 VAL 108 - QD PHE 97 7.06 +/- 0.40 4.137% * 0.4192% (0.53 0.02 0.02) = 0.023% HB VAL 75 - QD PHE 97 11.76 +/- 0.91 0.212% * 0.4833% (0.61 0.02 0.02) = 0.001% Distance limit 3.84 A violated in 2 structures by 0.27 A, kept. Peak 146 (0.20, 7.13, 131.79 ppm): 2 chemical-shift based assignments, quality = 0.214, support = 0.02, residual support = 0.02: QG2 THR 118 - QD PHE 97 2.27 +/- 0.27 93.097% * 36.7154% (0.20 0.02 0.02) = 88.668% kept QG2 VAL 70 - QD PHE 97 3.82 +/- 0.54 6.903% * 63.2846% (0.34 0.02 0.02) = 11.332% kept Distance limit 3.98 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 = 0.991, support = 0.0198, residual support = 0.0198: QB ALA 64 - QD PHE 97 8.40 +/- 0.51 95.316% * 85.0969% (1.00 0.02 0.02) = 99.147% kept QB ALA 47 - QD PHE 97 14.03 +/- 0.30 4.684% * 14.9031% (0.18 0.02 0.02) = 0.853% Distance limit 4.29 A violated in 20 structures by 4.11 A, eliminated. Peak unassigned. Peak 148 (8.40, 7.19, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 2.24, residual support = 17.1: HN LEU 115 - QD PHE 59 4.73 +/- 0.22 92.746% * 98.7774% (0.97 2.24 17.09) = 99.965% kept HN PHE 97 - QD PHE 59 8.58 +/- 0.26 2.694% * 0.8818% (0.97 0.02 0.02) = 0.026% HN ASP- 113 - QD PHE 59 7.88 +/- 0.19 4.552% * 0.1808% (0.20 0.02 0.02) = 0.009% HN ALA 12 - QD PHE 59 23.40 +/- 1.91 0.008% * 0.1600% (0.18 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 2 structures by 0.29 A, kept. Peak 149 (4.37, 7.19, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.606, support = 2.36, residual support = 53.9: HA PHE 59 - QD PHE 59 3.33 +/- 0.04 91.236% * 67.2103% (0.61 2.41 55.40) = 96.140% kept HA ILE 56 - QD PHE 59 5.12 +/- 0.62 8.205% * 29.9477% (0.61 1.07 17.65) = 3.853% kept HA ASP- 113 - QD PHE 59 8.15 +/- 0.23 0.438% * 0.9187% (1.00 0.02 0.02) = 0.006% HA LEU 123 - QD PHE 59 10.65 +/- 0.50 0.090% * 0.4482% (0.49 0.02 0.02) = 0.001% HA LYS+ 99 - QD PHE 59 13.64 +/- 0.25 0.020% * 0.7373% (0.80 0.02 0.02) = 0.000% HA ASN 35 - QD PHE 59 18.18 +/- 0.47 0.004% * 0.5957% (0.65 0.02 0.02) = 0.000% HA TRP 87 - QD PHE 59 16.22 +/- 0.41 0.007% * 0.1421% (0.15 0.02 0.02) = 0.000% Distance limit 4.00 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 = 0.988, support = 0.02, residual support = 12.4: T HA ILE 119 - QD PHE 59 5.14 +/- 0.27 81.447% * 45.0062% (1.00 10.00 0.02 12.99) = 84.029% kept T HA THR 118 - QD PHE 59 6.79 +/- 0.33 16.184% * 42.6688% (0.95 10.00 0.02 9.62) = 15.830% kept HA2 GLY 109 - QD PHE 59 10.07 +/- 0.24 1.528% * 3.0984% (0.69 1.00 0.02 0.02) = 0.109% HA ALA 84 - QD PHE 59 14.80 +/- 0.42 0.149% * 3.9127% (0.87 1.00 0.02 0.02) = 0.013% HA VAL 75 - QD PHE 59 11.74 +/- 0.59 0.628% * 0.8926% (0.20 1.00 0.02 0.02) = 0.013% HB2 TRP 49 - QD PHE 59 17.14 +/- 0.52 0.063% * 4.4213% (0.98 1.00 0.02 0.02) = 0.006% Distance limit 4.27 A violated in 15 structures by 0.71 A, eliminated. Peak unassigned. Peak 151 (3.32, 7.19, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 2.44, residual support = 55.4: O HB2 PHE 59 - QD PHE 59 2.50 +/- 0.11 99.808% * 97.5747% (0.97 2.44 55.40) = 99.999% kept QB PHE 55 - QD PHE 59 7.97 +/- 0.41 0.106% * 0.6344% (0.76 0.02 0.02) = 0.001% HB3 CYS 53 - QD PHE 59 9.37 +/- 0.71 0.043% * 0.3722% (0.45 0.02 0.02) = 0.000% HD3 PRO 93 - QD PHE 59 10.42 +/- 0.36 0.020% * 0.5370% (0.65 0.02 0.02) = 0.000% HD3 PRO 68 - QD PHE 59 11.38 +/- 1.04 0.014% * 0.5702% (0.69 0.02 0.02) = 0.000% HD2 ARG+ 54 - QD PHE 59 12.55 +/- 1.02 0.008% * 0.3116% (0.38 0.02 0.02) = 0.000% Distance limit 3.85 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 = 55.4: O HB3 PHE 59 - QD PHE 59 2.35 +/- 0.10 99.999% * 99.7768% (0.97 2.86 55.40) = 100.000% kept HB3 TRP 49 - QD PHE 59 16.51 +/- 0.75 0.001% * 0.2232% (0.31 0.02 0.02) = 0.000% Distance limit 3.67 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 = 0.807, support = 0.02, residual support = 16.5: HB2 GLN 116 - QD PHE 59 5.88 +/- 0.48 59.984% * 20.2947% (0.65 0.02 0.02) = 50.176% kept HB2 PRO 58 - QD PHE 59 6.60 +/- 0.49 34.240% * 31.0944% (0.99 0.02 37.66) = 43.882% kept HB3 PHE 97 - QD PHE 59 8.71 +/- 0.40 5.685% * 25.1208% (0.80 0.02 0.02) = 5.886% kept HB2 GLU- 100 - QD PHE 59 17.89 +/- 0.51 0.074% * 16.5055% (0.53 0.02 0.02) = 0.051% HG3 GLU- 25 - QD PHE 59 22.84 +/- 0.52 0.017% * 6.9845% (0.22 0.02 0.02) = 0.005% Distance limit 4.12 A violated in 20 structures by 1.24 A, eliminated. Peak unassigned. Peak 154 (1.72, 7.19, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 1.74, residual support = 17.6: T QG1 ILE 56 - QD PHE 59 3.97 +/- 0.14 98.988% * 99.6774% (0.97 10.00 1.74 17.65) = 100.000% kept QD LYS+ 106 - QD PHE 59 9.91 +/- 0.71 0.460% * 0.0406% (0.34 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QD PHE 59 10.25 +/- 0.58 0.354% * 0.0235% (0.20 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD PHE 59 13.75 +/- 0.75 0.061% * 0.1186% (1.00 1.00 0.02 0.02) = 0.000% HB ILE 89 - QD PHE 59 13.90 +/- 0.50 0.056% * 0.0952% (0.80 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD PHE 59 13.07 +/- 0.52 0.081% * 0.0446% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 4.16 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 = 17.1: HB3 LEU 115 - QD PHE 59 2.16 +/- 0.55 85.294% * 70.7515% (0.65 2.25 17.09) = 95.045% kept HG LEU 115 - QD PHE 59 3.40 +/- 0.69 14.055% * 22.3579% (0.15 2.98 17.09) = 4.949% kept QB ALA 61 - QD PHE 59 5.72 +/- 0.12 0.356% * 0.6678% (0.69 0.02 0.59) = 0.004% QB ALA 110 - QD PHE 59 6.83 +/- 0.38 0.131% * 0.4359% (0.45 0.02 0.02) = 0.001% QG LYS+ 66 - QD PHE 59 7.96 +/- 0.52 0.048% * 0.9382% (0.97 0.02 0.02) = 0.001% QB ALA 120 - QD PHE 59 7.49 +/- 0.29 0.079% * 0.1500% (0.15 0.02 0.02) = 0.000% HG LEU 73 - QD PHE 59 10.51 +/- 0.58 0.008% * 0.9700% (1.00 0.02 0.02) = 0.000% HG LEU 40 - QD PHE 59 10.54 +/- 0.50 0.010% * 0.6289% (0.65 0.02 0.02) = 0.000% HB3 LEU 67 - QD PHE 59 10.70 +/- 1.46 0.007% * 0.8120% (0.84 0.02 0.02) = 0.000% HG LEU 67 - QD PHE 59 10.69 +/- 1.59 0.008% * 0.5115% (0.53 0.02 0.02) = 0.000% HG12 ILE 19 - QD PHE 59 13.33 +/- 0.53 0.002% * 0.3649% (0.38 0.02 0.02) = 0.000% HG LEU 80 - QD PHE 59 14.97 +/- 1.04 0.001% * 0.4732% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD PHE 59 17.66 +/- 1.17 0.000% * 0.9382% (0.97 0.02 0.02) = 0.000% Distance limit 4.52 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 = 0.536, support = 1.56, residual support = 9.81: T HG13 ILE 119 - QD PHE 59 3.36 +/- 0.40 59.362% * 61.1758% (0.41 10.00 1.97 12.99) = 70.441% kept T QG1 VAL 107 - QD PHE 59 3.67 +/- 0.25 39.622% * 38.4566% (0.84 10.00 0.61 2.24) = 29.556% kept HD3 LYS+ 112 - QD PHE 59 6.95 +/- 1.07 1.004% * 0.1484% (0.98 1.00 0.02 0.02) = 0.003% QG1 VAL 24 - QD PHE 59 15.69 +/- 0.99 0.007% * 0.1514% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QD PHE 59 15.75 +/- 0.92 0.006% * 0.0679% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.54 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 = 0.866, support = 0.02, residual support = 0.02: QD2 LEU 123 - QD PHE 59 8.96 +/- 0.50 61.253% * 60.0043% (0.98 0.02 0.02) = 81.820% kept HG3 LYS+ 121 - QD PHE 59 10.36 +/- 0.52 26.401% * 22.9752% (0.38 0.02 0.02) = 13.503% kept HB3 LEU 104 - QD PHE 59 11.73 +/- 0.40 12.345% * 17.0205% (0.28 0.02 0.02) = 4.678% kept Distance limit 4.29 A violated in 20 structures by 3.95 A, eliminated. Peak unassigned. Peak 158 (0.59, 7.19, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.979, support = 3.93, residual support = 16.6: QD2 LEU 115 - QD PHE 59 1.65 +/- 0.38 90.047% * 76.7217% (0.98 4.01 17.09) = 97.229% kept QD1 LEU 63 - QD PHE 59 2.58 +/- 0.28 8.957% * 21.9626% (0.92 1.22 0.39) = 2.769% kept QD2 LEU 63 - QD PHE 59 4.37 +/- 0.55 0.991% * 0.1331% (0.34 0.02 0.39) = 0.002% QD1 LEU 73 - QD PHE 59 10.02 +/- 0.40 0.002% * 0.3603% (0.92 0.02 0.02) = 0.000% QD1 LEU 104 - QD PHE 59 10.76 +/- 0.46 0.002% * 0.3125% (0.80 0.02 0.02) = 0.000% QD2 LEU 80 - QD PHE 59 13.30 +/- 0.76 0.000% * 0.3767% (0.97 0.02 0.02) = 0.000% QG1 VAL 83 - QD PHE 59 13.16 +/- 0.46 0.000% * 0.1331% (0.34 0.02 0.02) = 0.000% Distance limit 3.83 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 = 17.1: T QD1 LEU 115 - QD PHE 59 3.32 +/- 0.38 97.496% * 99.9042% (0.84 10.00 2.25 17.09) = 99.999% kept QB ALA 64 - QD PHE 59 6.36 +/- 0.38 2.293% * 0.0185% (0.15 1.00 0.02 0.02) = 0.000% QG1 VAL 75 - QD PHE 59 9.78 +/- 1.00 0.210% * 0.0774% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.01 A, kept. Peak 160 (4.14, 7.26, 128.86 ppm): 8 chemical-shift based assignments, quality = 0.726, support = 0.75, residual support = 17.1: T HA LEU 115 - QE PHE 59 2.56 +/- 0.39 99.593% * 97.6731% (0.73 10.00 0.75 17.09) = 99.999% kept HA GLU- 114 - QE PHE 59 6.81 +/- 0.42 0.323% * 0.3579% (1.00 1.00 0.02 0.02) = 0.001% T HA ARG+ 54 - QE PHE 59 11.95 +/- 0.58 0.015% * 0.7098% (0.20 10.00 0.02 0.02) = 0.000% HA CYS 53 - QE PHE 59 9.45 +/- 0.54 0.054% * 0.0628% (0.18 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QE PHE 59 14.42 +/- 1.19 0.005% * 0.3516% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 34 - QE PHE 59 14.05 +/- 0.38 0.005% * 0.3111% (0.87 1.00 0.02 0.02) = 0.000% HA ASN 28 - QE PHE 59 15.42 +/- 0.67 0.003% * 0.2464% (0.69 1.00 0.02 0.02) = 0.000% HA THR 26 - QE PHE 59 17.38 +/- 0.56 0.002% * 0.2872% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 4.10 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 = 1.72, residual support = 9.62: T HB THR 118 - QE PHE 59 3.06 +/- 0.67 99.926% * 99.7240% (0.95 10.00 1.72 9.62) = 100.000% kept HA ILE 89 - QE PHE 59 13.42 +/- 0.54 0.027% * 0.0745% (0.61 1.00 0.02 0.02) = 0.000% HB THR 39 - QE PHE 59 13.25 +/- 0.36 0.030% * 0.0551% (0.45 1.00 0.02 0.02) = 0.000% HB3 SER 37 - QE PHE 59 16.25 +/- 0.43 0.009% * 0.0745% (0.61 1.00 0.02 0.02) = 0.000% QB SER 13 - QE PHE 59 18.25 +/- 1.32 0.004% * 0.0505% (0.41 1.00 0.02 0.02) = 0.000% HB3 SER 82 - QE PHE 59 18.59 +/- 0.84 0.004% * 0.0215% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.02 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 = 0.801, support = 1.0, residual support = 2.24: HB VAL 107 - QE PHE 59 3.04 +/- 0.39 98.455% * 92.1030% (0.80 1.00 2.24) = 99.971% kept QE LYS+ 112 - QE PHE 59 7.00 +/- 0.34 0.988% * 2.2938% (1.00 0.02 0.02) = 0.025% HB3 PHE 45 - QE PHE 59 9.87 +/- 0.56 0.115% * 2.2938% (1.00 0.02 0.02) = 0.003% HB3 ASP- 62 - QE PHE 59 7.86 +/- 0.33 0.431% * 0.3111% (0.14 0.02 6.45) = 0.001% HB3 ASP- 86 - QE PHE 59 16.24 +/- 0.61 0.006% * 1.0307% (0.45 0.02 0.02) = 0.000% HG2 GLU- 29 - QE PHE 59 19.50 +/- 1.04 0.002% * 1.3944% (0.61 0.02 0.02) = 0.000% QG GLN 32 - QE PHE 59 16.83 +/- 0.75 0.004% * 0.5732% (0.25 0.02 0.02) = 0.000% Distance limit 4.68 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 = 0.741, support = 3.86, residual support = 12.2: HG12 ILE 119 - QE PHE 59 3.24 +/- 0.71 86.148% * 68.8387% (0.73 4.02 12.99) = 94.266% kept HB2 ASP- 44 - QE PHE 59 4.86 +/- 0.56 12.513% * 28.7830% (0.99 1.23 0.02) = 5.725% kept HB3 PHE 72 - QE PHE 59 7.23 +/- 1.22 1.241% * 0.4710% (1.00 0.02 0.02) = 0.009% QG GLU- 15 - QE PHE 59 14.17 +/- 1.18 0.020% * 0.4465% (0.95 0.02 0.02) = 0.000% QG GLN 90 - QE PHE 59 15.21 +/- 0.78 0.014% * 0.4627% (0.98 0.02 0.02) = 0.000% HG3 MET 92 - QE PHE 59 12.91 +/- 0.91 0.048% * 0.1177% (0.25 0.02 0.02) = 0.000% QG GLU- 14 - QE PHE 59 16.39 +/- 1.08 0.009% * 0.4710% (1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QE PHE 59 17.95 +/- 0.60 0.005% * 0.1610% (0.34 0.02 0.02) = 0.000% QB MET 11 - QE PHE 59 22.05 +/- 2.19 0.002% * 0.2484% (0.53 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.01 A, kept. Peak 164 (1.11, 7.26, 128.86 ppm): 6 chemical-shift based assignments, quality = 0.6, support = 2.38, residual support = 6.23: QG1 VAL 107 - QE PHE 59 2.30 +/- 0.35 84.720% * 22.9596% (0.53 1.58 2.24) = 62.851% kept HG13 ILE 119 - QE PHE 59 3.47 +/- 0.50 15.233% * 75.4738% (0.73 3.75 12.99) = 37.149% kept HD3 LYS+ 112 - QE PHE 59 8.88 +/- 1.07 0.036% * 0.5242% (0.95 0.02 0.02) = 0.001% QB ALA 20 - QE PHE 59 11.25 +/- 0.63 0.007% * 0.1382% (0.25 0.02 0.02) = 0.000% HB3 LEU 31 - QE PHE 59 14.02 +/- 0.97 0.002% * 0.4235% (0.76 0.02 0.02) = 0.000% QG1 VAL 24 - QE PHE 59 14.91 +/- 1.04 0.001% * 0.4807% (0.87 0.02 0.02) = 0.000% Distance limit 3.84 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 = 0.699, support = 1.17, residual support = 8.84: T QD2 LEU 115 - QE PHE 59 3.42 +/- 0.44 9.463% * 89.1243% (0.87 10.00 1.99 17.09) = 50.576% kept T QD1 LEU 63 - QE PHE 59 2.28 +/- 0.16 90.459% * 9.1100% (0.53 10.00 0.33 0.39) = 49.421% kept T QD1 LEU 104 - QE PHE 59 9.09 +/- 0.47 0.024% * 1.0318% (1.00 10.00 0.02 0.02) = 0.002% T QD1 LEU 73 - QE PHE 59 9.02 +/- 0.51 0.028% * 0.5440% (0.53 10.00 0.02 0.02) = 0.001% QD2 LEU 80 - QE PHE 59 12.70 +/- 0.77 0.004% * 0.0927% (0.90 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QE PHE 59 12.22 +/- 0.55 0.004% * 0.0790% (0.76 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - QE PHE 59 9.72 +/- 0.31 0.017% * 0.0181% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.70 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 = 0.446, support = 0.02, residual support = 14.5: QD1 LEU 115 - QE PHE 59 4.90 +/- 0.30 83.761% * 38.1656% (0.45 0.02 17.09) = 84.567% kept QB ALA 64 - QE PHE 59 6.71 +/- 0.34 13.729% * 38.1656% (0.45 0.02 0.02) = 13.861% kept QG1 VAL 75 - QE PHE 59 9.28 +/- 1.11 2.510% * 23.6688% (0.28 0.02 0.02) = 1.571% kept Distance limit 4.25 A violated in 9 structures by 0.52 A, eliminated. Peak unassigned. Peak 167 (0.24, 7.26, 128.86 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 3.79, residual support = 9.62: QG2 THR 118 - QE PHE 59 1.85 +/- 0.07 100.000% *100.0000% (0.80 3.79 9.62) = 100.000% kept Distance limit 4.14 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 = 0.984, support = 1.11, residual support = 68.4: O QD PHE 60 - QE PHE 60 2.23 +/- 0.00 92.107% * 89.9353% (0.99 1.11 68.93) = 99.285% kept QE PHE 59 - QE PHE 60 5.19 +/- 1.90 7.870% * 7.5742% (0.28 0.33 16.30) = 0.714% HN LYS+ 66 - QE PHE 60 9.05 +/- 0.35 0.021% * 1.2453% (0.76 0.02 0.02) = 0.000% HN LYS+ 81 - QE PHE 60 14.59 +/- 0.31 0.001% * 1.2453% (0.76 0.02 0.02) = 0.000% Distance limit 3.05 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 = 0.844, support = 2.36, residual support = 6.5: HB3 PHE 72 - QE PHE 60 3.71 +/- 1.03 44.111% * 78.4810% (0.87 2.83 7.89) = 77.315% kept HB2 ASP- 44 - QE PHE 60 3.55 +/- 0.90 55.508% * 18.2956% (0.76 0.75 1.77) = 22.681% kept HG12 ILE 119 - QE PHE 60 10.00 +/- 1.30 0.106% * 0.6258% (0.98 0.02 0.02) = 0.001% QG GLU- 14 - QE PHE 60 11.48 +/- 1.47 0.087% * 0.5112% (0.80 0.02 0.02) = 0.001% QG GLU- 15 - QE PHE 60 10.47 +/- 1.13 0.106% * 0.4130% (0.65 0.02 0.02) = 0.001% HB2 GLU- 29 - QE PHE 60 13.33 +/- 0.79 0.022% * 0.4385% (0.69 0.02 0.02) = 0.000% QG GLN 90 - QE PHE 60 14.69 +/- 1.41 0.011% * 0.5893% (0.92 0.02 0.02) = 0.000% HG3 MET 92 - QE PHE 60 14.30 +/- 1.27 0.014% * 0.3614% (0.57 0.02 0.02) = 0.000% HB2 ASP- 105 - QE PHE 60 12.21 +/- 2.39 0.031% * 0.1421% (0.22 0.02 0.02) = 0.000% QB MET 11 - QE PHE 60 17.72 +/- 2.05 0.004% * 0.1421% (0.22 0.02 0.02) = 0.000% Distance limit 4.47 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 = 0.953, support = 1.77, residual support = 4.7: HB VAL 42 - QE PHE 60 5.61 +/- 1.74 31.675% * 58.8429% (1.00 1.00 2.00 5.71) = 78.647% kept HB3 LEU 73 - QE PHE 60 5.37 +/- 0.60 11.206% * 33.3096% (0.98 1.00 1.15 1.29) = 15.750% kept HB3 LYS+ 74 - QE PHE 60 4.64 +/- 1.47 53.499% * 2.4577% (0.25 1.00 0.33 0.02) = 5.548% kept HG3 LYS+ 65 - QE PHE 60 9.00 +/- 1.49 0.928% * 0.5884% (1.00 1.00 0.02 0.02) = 0.023% T QB ALA 84 - QE PHE 60 11.57 +/- 0.59 0.132% * 1.4705% (0.25 10.00 0.02 0.02) = 0.008% HB3 PRO 93 - QE PHE 60 8.92 +/- 1.28 1.097% * 0.1640% (0.28 1.00 0.02 0.02) = 0.008% QB LEU 98 - QE PHE 60 10.68 +/- 1.84 0.362% * 0.2871% (0.49 1.00 0.02 0.02) = 0.004% HG3 LYS+ 106 - QE PHE 60 12.72 +/- 2.79 0.199% * 0.4926% (0.84 1.00 0.02 0.02) = 0.004% HG LEU 98 - QE PHE 60 10.13 +/- 2.09 0.711% * 0.1033% (0.18 1.00 0.02 0.02) = 0.003% HG3 LYS+ 33 - QE PHE 60 12.45 +/- 0.90 0.077% * 0.5884% (1.00 1.00 0.02 0.02) = 0.002% HB2 LYS+ 112 - QE PHE 60 14.61 +/- 0.99 0.036% * 0.5444% (0.92 1.00 0.02 0.02) = 0.001% QB ALA 12 - QE PHE 60 15.15 +/- 2.00 0.033% * 0.4507% (0.76 1.00 0.02 0.02) = 0.001% HG3 LYS+ 102 - QE PHE 60 18.03 +/- 2.10 0.012% * 0.5691% (0.97 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QE PHE 60 15.41 +/- 1.97 0.033% * 0.1313% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.01 A, kept. Peak 171 (0.81, 7.63, 131.92 ppm): 3 chemical-shift based assignments, quality = 0.236, support = 0.0198, residual support = 0.0198: T QD1 ILE 56 - QE PHE 60 8.42 +/- 0.96 86.700% * 54.5438% (0.20 10.00 0.02 0.02) = 93.569% kept QD2 LEU 123 - QE PHE 60 12.11 +/- 0.83 10.838% * 25.4425% (0.92 1.00 0.02 0.02) = 5.456% kept HG3 LYS+ 121 - QE PHE 60 15.52 +/- 2.01 2.461% * 20.0137% (0.73 1.00 0.02 0.02) = 0.975% Distance limit 4.69 A violated in 20 structures by 3.55 A, eliminated. Peak unassigned. Peak 172 (0.39, 7.63, 131.92 ppm): 3 chemical-shift based assignments, quality = 0.599, support = 1.67, residual support = 3.95: QB ALA 64 - QE PHE 60 4.33 +/- 0.46 42.418% * 59.2524% (0.84 1.27 2.32) = 52.128% kept QG1 VAL 42 - QE PHE 60 3.98 +/- 1.62 57.350% * 40.2450% (0.34 2.11 5.71) = 47.870% kept QB ALA 47 - QE PHE 60 10.45 +/- 0.56 0.231% * 0.5025% (0.45 0.02 0.02) = 0.002% Distance limit 4.30 A violated in 0 structures by 0.01 A, kept. Peak 173 (2.28, 7.29, 132.36 ppm): 9 chemical-shift based assignments, quality = 0.824, support = 1.94, residual support = 4.36: HB2 ASP- 44 - QD PHE 60 3.04 +/- 0.35 60.950% * 45.2899% (0.87 1.72 1.77) = 57.630% kept HB3 PHE 72 - QD PHE 60 3.79 +/- 1.29 38.844% * 52.2452% (0.76 2.25 7.89) = 42.369% kept HG12 ILE 119 - QD PHE 60 8.27 +/- 0.89 0.154% * 0.2073% (0.34 0.02 0.02) = 0.001% QG GLU- 15 - QD PHE 60 11.17 +/- 1.01 0.025% * 0.5748% (0.95 0.02 0.02) = 0.000% QG GLU- 14 - QD PHE 60 12.40 +/- 1.10 0.014% * 0.5076% (0.84 0.02 0.02) = 0.000% QG GLN 90 - QD PHE 60 14.82 +/- 0.98 0.005% * 0.4174% (0.69 0.02 0.02) = 0.000% HG2 MET 92 - QD PHE 60 13.79 +/- 0.71 0.007% * 0.1064% (0.18 0.02 0.02) = 0.000% QB MET 11 - QD PHE 60 18.50 +/- 1.96 0.001% * 0.5450% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - QD PHE 60 18.33 +/- 0.67 0.001% * 0.1064% (0.18 0.02 0.02) = 0.000% Distance limit 4.52 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 = 2.85, residual support = 86.1: O QE PHE 72 - QD PHE 72 2.23 +/- 0.00 99.997% * 99.2789% (0.87 2.85 86.12) = 100.000% kept HD22 ASN 28 - QD PHE 72 13.65 +/- 0.56 0.002% * 0.5205% (0.65 0.02 0.02) = 0.000% HN ALA 47 - QD PHE 72 14.49 +/- 0.55 0.001% * 0.2006% (0.25 0.02 0.02) = 0.000% Distance limit 3.08 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 = 0.758, support = 2.68, residual support = 7.8: QD PHE 60 - QD PHE 72 3.47 +/- 0.83 90.717% * 87.4351% (0.76 2.71 7.89) = 98.737% kept HN LYS+ 66 - QD PHE 72 5.79 +/- 0.35 8.931% * 11.3487% (0.28 0.97 0.32) = 1.262% kept HE3 TRP 27 - QD PHE 72 9.85 +/- 0.67 0.300% * 0.2108% (0.25 0.02 0.02) = 0.001% QD PHE 55 - QD PHE 72 13.36 +/- 0.73 0.045% * 0.1673% (0.20 0.02 0.02) = 0.000% HN LYS+ 81 - QD PHE 72 18.08 +/- 0.43 0.007% * 0.8381% (0.99 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.13 A, kept. Peak 176 (7.60, 6.69, 132.41 ppm): 7 chemical-shift based assignments, quality = 0.354, support = 1.92, residual support = 11.1: QE PHE 60 - QD PHE 72 4.02 +/- 1.21 74.558% * 42.9082% (0.18 2.44 7.89) = 71.347% kept HN LEU 63 - QD PHE 72 5.36 +/- 0.37 25.084% * 51.2022% (0.80 0.64 19.16) = 28.643% kept HN ILE 56 - QD PHE 72 12.86 +/- 0.67 0.105% * 1.3821% (0.69 0.02 0.02) = 0.003% HZ2 TRP 87 - QD PHE 72 13.31 +/- 0.58 0.095% * 1.4610% (0.73 0.02 0.02) = 0.003% HD21 ASN 28 - QD PHE 72 14.37 +/- 0.77 0.064% * 1.8044% (0.90 0.02 0.02) = 0.003% HN LYS+ 111 - QD PHE 72 13.86 +/- 0.46 0.070% * 0.6210% (0.31 0.02 0.02) = 0.001% HN ALA 84 - QD PHE 72 16.55 +/- 0.49 0.024% * 0.6210% (0.31 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.10 A, kept. Peak 177 (9.36, 6.69, 132.41 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.4, residual support = 86.1: HN PHE 72 - QD PHE 72 2.97 +/- 0.35 99.953% * 99.8163% (0.98 5.40 86.12) = 100.000% kept HN LEU 104 - QD PHE 72 11.24 +/- 0.56 0.047% * 0.1837% (0.49 0.02 0.02) = 0.000% Distance limit 3.99 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 = 2.13, residual support = 86.1: O T QD PHE 72 - QE PHE 72 2.23 +/- 0.00 46.805% * 64.2265% (0.69 10.00 2.85 86.12) = 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 86.12) = 38.732% kept QE PHE 45 - QE PHE 72 10.63 +/- 0.79 0.004% * 0.0455% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.68 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 = 0.59, support = 0.898, residual support = 5.18: QD PHE 60 - QE PHE 72 5.21 +/- 0.97 39.623% * 70.8842% (0.76 0.89 7.89) = 64.163% kept HN LYS+ 66 - QE PHE 72 4.70 +/- 0.40 60.026% * 26.1314% (0.28 0.91 0.32) = 35.833% kept HE3 TRP 27 - QE PHE 72 11.72 +/- 0.73 0.235% * 0.5174% (0.25 0.02 0.02) = 0.003% QD PHE 55 - QE PHE 72 13.31 +/- 0.93 0.106% * 0.4106% (0.20 0.02 0.02) = 0.001% HN LYS+ 81 - QE PHE 72 19.97 +/- 0.58 0.009% * 2.0565% (0.99 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 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 = 86.1: O QE PHE 72 - HZ PHE 72 2.18 +/- 0.00 99.999% * 98.2767% (1.00 1.00 86.12) = 100.000% kept HN ALA 47 - HZ PHE 72 18.99 +/- 0.87 0.000% * 1.1153% (0.57 0.02 0.02) = 0.000% HD22 ASN 28 - HZ PHE 72 18.08 +/- 0.70 0.000% * 0.6080% (0.31 0.02 0.02) = 0.000% Distance limit 3.02 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 = 4.42, residual support = 86.1: HA PHE 72 - QD PHE 72 2.79 +/- 0.29 99.919% * 99.8282% (0.90 4.42 86.12) = 100.000% kept HA MET 96 - QD PHE 72 9.32 +/- 0.60 0.081% * 0.1718% (0.34 0.02 0.02) = 0.000% Distance limit 4.43 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 = 0.35, support = 0.02, residual support = 0.02: HA PHE 45 - QD PHE 72 10.36 +/- 0.58 80.613% * 9.9133% (0.22 0.02 0.02) = 67.009% kept HA THR 23 - QD PHE 72 15.81 +/- 0.40 6.546% * 28.8048% (0.65 0.02 0.02) = 15.810% kept HA ASP- 78 - QD PHE 72 18.57 +/- 0.33 2.458% * 41.1037% (0.92 0.02 0.02) = 8.472% kept HA LEU 80 - QD PHE 72 16.56 +/- 0.74 4.997% * 12.3802% (0.28 0.02 0.02) = 5.187% kept HB THR 23 - QD PHE 72 16.35 +/- 0.30 5.386% * 7.7981% (0.18 0.02 0.02) = 3.522% kept Distance limit 4.40 A violated in 20 structures by 5.59 A, eliminated. Peak unassigned. Peak 183 (2.85, 6.69, 132.41 ppm): 4 chemical-shift based assignments, quality = 0.78, support = 3.38, residual support = 51.4: T HA ALA 64 - QD PHE 72 2.50 +/- 0.47 46.578% * 82.2895% (0.92 10.00 3.14 42.81) = 80.271% kept O T HB2 PHE 72 - QD PHE 72 2.40 +/- 0.09 53.401% * 17.6413% (0.20 10.00 4.34 86.12) = 19.729% kept QE LYS+ 66 - QD PHE 72 9.05 +/- 0.50 0.020% * 0.0222% (0.25 1.00 0.02 0.32) = 0.000% HB3 ASN 35 - QD PHE 72 13.93 +/- 0.52 0.001% * 0.0469% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.41 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 = 4.57, residual support = 86.1: O T HB3 PHE 72 - QD PHE 72 2.46 +/- 0.12 98.647% * 99.4111% (0.98 10.00 4.57 86.12) = 99.999% kept HB2 ASP- 44 - QD PHE 72 5.66 +/- 0.88 0.977% * 0.0936% (0.92 1.00 0.02 0.02) = 0.001% QG GLU- 15 - QD PHE 72 7.27 +/- 1.22 0.282% * 0.0847% (0.84 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - QD PHE 72 8.75 +/- 0.84 0.065% * 0.0880% (0.87 1.00 0.02 0.02) = 0.000% QG GLU- 14 - QD PHE 72 10.28 +/- 1.14 0.022% * 0.0959% (0.95 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QD PHE 72 13.70 +/- 0.56 0.003% * 0.0494% (0.49 1.00 0.02 0.02) = 0.000% QB MET 11 - QD PHE 72 15.94 +/- 1.77 0.002% * 0.0381% (0.38 1.00 0.02 0.02) = 0.000% QG GLN 90 - QD PHE 72 17.82 +/- 1.14 0.001% * 0.1012% (1.00 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QD PHE 72 17.58 +/- 1.01 0.001% * 0.0381% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.60 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 = 0.795, support = 0.877, residual support = 5.91: T HB VAL 42 - QD PHE 72 3.29 +/- 0.61 96.620% * 66.5287% (0.80 10.00 0.88 5.95) = 99.302% kept HB3 LEU 73 - QD PHE 72 7.08 +/- 0.29 1.440% * 31.1756% (0.73 1.00 4.56 39.80) = 0.693% HG3 LYS+ 65 - QD PHE 72 7.78 +/- 0.42 0.935% * 0.1507% (0.80 1.00 0.02 0.02) = 0.002% HB3 LYS+ 74 - QD PHE 72 8.50 +/- 0.63 0.466% * 0.1065% (0.57 1.00 0.02 0.02) = 0.001% QB LEU 98 - QD PHE 72 9.40 +/- 0.53 0.230% * 0.1572% (0.84 1.00 0.02 0.02) = 0.001% HG3 LYS+ 33 - QD PHE 72 10.25 +/- 0.62 0.151% * 0.1632% (0.87 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QD PHE 72 15.89 +/- 0.46 0.011% * 1.1412% (0.61 10.00 0.02 0.02) = 0.000% QB ALA 12 - QD PHE 72 13.59 +/- 1.31 0.031% * 0.1865% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD PHE 72 12.39 +/- 0.79 0.049% * 0.0916% (0.49 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD PHE 72 13.19 +/- 0.78 0.038% * 0.0990% (0.53 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD PHE 72 16.10 +/- 0.93 0.011% * 0.1292% (0.69 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD PHE 72 14.53 +/- 0.98 0.019% * 0.0706% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.01 A, kept. Peak 186 (1.00, 6.69, 132.41 ppm): 8 chemical-shift based assignments, quality = 0.41, support = 1.5, residual support = 35.5: T QD1 LEU 67 - QD PHE 72 4.11 +/- 1.02 81.781% * 97.5868% (0.41 10.00 1.50 35.54) = 99.822% kept T QD1 ILE 119 - QD PHE 72 6.53 +/- 0.57 7.756% * 1.6652% (0.53 10.00 0.02 0.02) = 0.162% QD2 LEU 40 - QD PHE 72 6.94 +/- 0.56 6.392% * 0.1419% (0.45 1.00 0.02 0.02) = 0.011% HB VAL 75 - QD PHE 72 10.33 +/- 0.74 0.618% * 0.3102% (0.98 1.00 0.02 0.02) = 0.002% HG3 LYS+ 74 - QD PHE 72 8.80 +/- 0.99 2.287% * 0.0705% (0.22 1.00 0.02 0.02) = 0.002% HB2 LEU 104 - QD PHE 72 10.51 +/- 0.61 0.516% * 0.0789% (0.25 1.00 0.02 0.02) = 0.001% QG2 ILE 103 - QD PHE 72 11.23 +/- 0.52 0.329% * 0.0977% (0.31 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QD PHE 72 11.61 +/- 0.81 0.321% * 0.0488% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.25 A, kept. Peak 187 (0.79, 6.69, 132.41 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 5.81, residual support = 39.8: QD2 LEU 73 - QD PHE 72 4.50 +/- 0.28 86.026% * 98.9972% (0.95 5.81 39.80) = 99.984% kept QG1 VAL 43 - QD PHE 72 6.60 +/- 0.46 9.248% * 0.0556% (0.15 0.02 0.02) = 0.006% QD1 ILE 56 - QD PHE 72 9.79 +/- 0.43 0.904% * 0.3569% (0.99 0.02 0.02) = 0.004% QG1 VAL 41 - QD PHE 72 7.92 +/- 0.35 3.047% * 0.1001% (0.28 0.02 0.02) = 0.004% HG LEU 31 - QD PHE 72 10.52 +/- 0.91 0.625% * 0.3008% (0.84 0.02 0.02) = 0.002% HG3 LYS+ 121 - QD PHE 72 13.28 +/- 0.77 0.149% * 0.1895% (0.53 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.16 A, kept. Peak 188 (0.41, 6.69, 132.41 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 5.07, residual support = 42.8: T QB ALA 64 - QD PHE 72 2.53 +/- 0.32 99.959% * 99.9781% (0.80 10.00 5.07 42.81) = 100.000% kept QD1 LEU 115 - QD PHE 72 9.66 +/- 0.59 0.041% * 0.0219% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.80 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 = 35.7: T QG2 VAL 70 - QD PHE 72 3.21 +/- 0.45 100.000% *100.0000% (0.65 10.00 1.84 35.68) = 100.000% kept Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 190 (2.86, 6.99, 130.46 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 4.07, residual support = 42.8: T HA ALA 64 - QE PHE 72 2.49 +/- 0.27 99.818% * 99.5248% (0.38 10.00 4.07 42.81) = 100.000% kept QE LYS+ 66 - QE PHE 72 7.60 +/- 0.62 0.179% * 0.2123% (0.80 1.00 0.02 0.32) = 0.000% HB3 ASN 35 - QE PHE 72 14.61 +/- 0.55 0.003% * 0.2628% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.66 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 = 35.7: T HB VAL 70 - QE PHE 72 2.18 +/- 0.52 99.804% * 98.7668% (0.99 10.00 3.30 35.68) = 99.999% kept T QG GLN 17 - QE PHE 72 8.00 +/- 0.71 0.130% * 0.9617% (0.97 10.00 0.02 0.02) = 0.001% HB2 MET 96 - QE PHE 72 9.36 +/- 1.06 0.027% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QE PHE 72 10.02 +/- 1.04 0.027% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QE PHE 72 12.83 +/- 0.85 0.005% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - QE PHE 72 12.92 +/- 0.43 0.006% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - QE PHE 72 19.04 +/- 0.45 0.000% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QE PHE 72 16.50 +/- 0.77 0.001% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.02 A, kept. Peak 192 (1.99, 6.99, 130.46 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 3.13, residual support = 35.5: T HB2 LEU 67 - QE PHE 72 2.30 +/- 0.44 98.539% * 98.9499% (0.45 10.00 3.13 35.54) = 99.998% kept HG2 PRO 68 - QE PHE 72 6.51 +/- 1.05 0.674% * 0.1767% (0.80 1.00 0.02 0.02) = 0.001% HB VAL 18 - QE PHE 72 6.53 +/- 1.08 0.475% * 0.0491% (0.22 1.00 0.02 6.40) = 0.000% HB ILE 19 - QE PHE 72 8.44 +/- 0.61 0.081% * 0.1603% (0.73 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QE PHE 72 8.23 +/- 1.28 0.137% * 0.0387% (0.18 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QE PHE 72 8.68 +/- 0.58 0.065% * 0.0387% (0.18 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QE PHE 72 11.07 +/- 0.76 0.013% * 0.1843% (0.84 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QE PHE 72 12.19 +/- 0.57 0.008% * 0.1914% (0.87 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QE PHE 72 12.00 +/- 0.70 0.008% * 0.1428% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QE PHE 72 19.05 +/- 0.52 0.001% * 0.0681% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 193 (1.41, 6.99, 130.46 ppm): 11 chemical-shift based assignments, quality = 0.373, support = 3.11, residual support = 35.1: HB3 LEU 67 - QE PHE 72 3.02 +/- 0.68 94.698% * 71.4659% (0.38 3.13 35.54) = 98.836% kept QG LYS+ 66 - QE PHE 72 6.10 +/- 0.66 3.850% * 20.4036% (0.22 1.51 0.32) = 1.147% kept QB ALA 61 - QE PHE 72 7.23 +/- 0.37 0.827% * 0.6399% (0.53 0.02 0.02) = 0.008% HG12 ILE 19 - QE PHE 72 9.24 +/- 0.64 0.253% * 1.0159% (0.84 0.02 0.02) = 0.004% QB LEU 98 - QE PHE 72 9.48 +/- 0.70 0.170% * 0.7868% (0.65 0.02 0.02) = 0.002% HB3 LYS+ 74 - QE PHE 72 10.59 +/- 0.66 0.091% * 1.0907% (0.90 0.02 0.02) = 0.001% HD3 LYS+ 121 - QE PHE 72 11.57 +/- 0.81 0.052% * 1.1227% (0.92 0.02 0.02) = 0.001% QB ALA 110 - QE PHE 72 12.44 +/- 0.88 0.028% * 0.9295% (0.76 0.02 0.02) = 0.000% HB2 LEU 80 - QE PHE 72 16.45 +/- 1.07 0.006% * 1.2055% (0.99 0.02 0.02) = 0.000% HG LEU 80 - QE PHE 72 15.76 +/- 1.13 0.008% * 0.8832% (0.73 0.02 0.02) = 0.000% QB ALA 12 - QE PHE 72 14.48 +/- 1.39 0.015% * 0.4565% (0.38 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.01 A, kept. Peak 194 (1.00, 6.99, 130.46 ppm): 8 chemical-shift based assignments, quality = 0.411, support = 4.18, residual support = 35.5: T QD1 LEU 67 - QE PHE 72 2.72 +/- 0.51 96.349% * 98.1791% (0.41 10.00 4.18 35.54) = 99.972% kept T QD1 ILE 119 - QE PHE 72 5.59 +/- 0.42 1.949% * 1.2564% (0.53 10.00 0.02 0.02) = 0.026% QD2 LEU 40 - QE PHE 72 6.22 +/- 0.69 1.446% * 0.1071% (0.45 1.00 0.02 0.02) = 0.002% HB2 LEU 104 - QE PHE 72 9.50 +/- 0.94 0.111% * 0.0595% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 75 - QE PHE 72 12.19 +/- 0.85 0.020% * 0.2341% (0.98 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QE PHE 72 10.92 +/- 0.86 0.042% * 0.0737% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - QE PHE 72 10.73 +/- 1.03 0.052% * 0.0532% (0.22 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QE PHE 72 11.76 +/- 1.12 0.030% * 0.0368% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.57 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 = 4.5, residual support = 19.7: HB3 LEU 63 - QE PHE 72 2.16 +/- 0.57 83.562% * 81.2379% (0.73 4.51 19.16) = 96.790% kept QG1 VAL 70 - QE PHE 72 3.35 +/- 0.47 12.479% * 17.9938% (0.18 4.14 35.68) = 3.202% kept QD1 LEU 40 - QE PHE 72 4.16 +/- 0.69 3.668% * 0.1531% (0.31 0.02 0.02) = 0.008% QG1 VAL 18 - QE PHE 72 6.02 +/- 0.94 0.289% * 0.1237% (0.25 0.02 6.40) = 0.001% QG1 VAL 108 - QE PHE 72 13.29 +/- 0.95 0.002% * 0.4915% (0.99 0.02 0.02) = 0.000% Distance limit 3.73 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 = 0.854, support = 3.78, residual support = 19.2: QD1 LEU 63 - QE PHE 72 3.02 +/- 0.70 54.004% * 52.3601% (0.98 3.38 19.16) = 57.131% kept QD2 LEU 63 - QE PHE 72 3.11 +/- 0.76 45.444% * 46.6876% (0.69 4.31 19.16) = 42.867% kept QD1 LEU 73 - QE PHE 72 8.06 +/- 0.16 0.132% * 0.3094% (0.98 0.02 39.80) = 0.001% QD2 LEU 115 - QE PHE 72 7.70 +/- 0.68 0.162% * 0.2292% (0.73 0.02 0.02) = 0.001% QD1 LEU 104 - QE PHE 72 8.53 +/- 0.84 0.092% * 0.1415% (0.45 0.02 0.02) = 0.000% QG2 VAL 41 - QE PHE 72 7.82 +/- 0.41 0.160% * 0.0553% (0.18 0.02 0.02) = 0.000% QD2 LEU 80 - QE PHE 72 13.58 +/- 0.64 0.006% * 0.2168% (0.69 0.02 0.02) = 0.000% Distance limit 4.11 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 = 0.668, support = 3.97, residual support = 39.3: QB ALA 64 - QE PHE 72 3.62 +/- 0.26 28.863% * 95.3802% (0.69 4.36 42.81) = 90.406% kept QG1 VAL 42 - QE PHE 72 2.94 +/- 0.81 71.123% * 4.1075% (0.49 0.26 5.95) = 9.594% kept QB ALA 47 - QE PHE 72 15.11 +/- 0.69 0.005% * 0.3863% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 112 - QE PHE 72 13.72 +/- 1.06 0.010% * 0.1260% (0.20 0.02 0.02) = 0.000% Distance limit 4.05 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 = 35.7: T QG2 VAL 70 - QE PHE 72 2.61 +/- 0.49 100.000% *100.0000% (0.90 10.00 4.44 35.68) = 100.000% kept Distance limit 3.70 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 = 42.8: T HA ALA 64 - HZ PHE 72 3.61 +/- 0.57 98.628% * 99.7900% (0.65 10.00 2.81 42.81) = 99.999% kept QE LYS+ 66 - HZ PHE 72 7.80 +/- 0.79 1.359% * 0.0812% (0.53 1.00 0.02 0.32) = 0.001% HB3 ASN 35 - HZ PHE 72 16.86 +/- 0.63 0.013% * 0.1288% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.01 A, kept. Peak 201 (2.20, 6.71, 127.90 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 3.3, residual support = 35.7: T HB VAL 70 - HZ PHE 72 3.05 +/- 0.58 99.745% * 98.2503% (0.92 10.00 3.30 35.68) = 99.998% kept T QG GLN 17 - HZ PHE 72 10.03 +/- 0.73 0.134% * 1.0272% (0.97 10.00 0.02 0.02) = 0.001% T HB2 MET 96 - HZ PHE 72 11.57 +/- 1.25 0.086% * 0.5600% (0.53 10.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HZ PHE 72 14.54 +/- 0.59 0.016% * 0.0399% (0.38 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HZ PHE 72 14.29 +/- 0.86 0.017% * 0.0164% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HZ PHE 72 22.41 +/- 0.50 0.001% * 0.1062% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.01 A, kept. Peak 202 (1.99, 6.71, 127.90 ppm): 10 chemical-shift based assignments, quality = 0.452, support = 2.94, residual support = 35.2: T HB2 LEU 67 - HZ PHE 72 3.26 +/- 0.71 87.184% * 91.8719% (0.45 10.00 2.96 35.54) = 98.950% kept HG2 PRO 68 - HZ PHE 72 7.36 +/- 2.26 11.604% * 7.3172% (0.80 1.00 0.89 0.02) = 1.049% kept HB VAL 18 - HZ PHE 72 8.21 +/- 1.26 0.719% * 0.0456% (0.22 1.00 0.02 6.40) = 0.000% HB ILE 19 - HZ PHE 72 10.53 +/- 0.64 0.123% * 0.1488% (0.73 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HZ PHE 72 10.42 +/- 1.36 0.194% * 0.0359% (0.18 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HZ PHE 72 13.08 +/- 1.08 0.029% * 0.1712% (0.84 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HZ PHE 72 10.77 +/- 0.67 0.107% * 0.0359% (0.18 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HZ PHE 72 14.13 +/- 0.75 0.018% * 0.1778% (0.87 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HZ PHE 72 13.85 +/- 1.12 0.021% * 0.1326% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HZ PHE 72 22.40 +/- 0.60 0.001% * 0.0632% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 4.15 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 = 0.371, support = 2.9, residual support = 34.6: HB3 LEU 67 - HZ PHE 72 3.86 +/- 0.97 84.994% * 76.9598% (0.38 2.96 35.54) = 97.272% kept QG LYS+ 66 - HZ PHE 72 6.31 +/- 0.78 13.209% * 13.7689% (0.22 0.89 0.32) = 2.705% kept QB ALA 61 - HZ PHE 72 8.59 +/- 0.44 1.063% * 0.7297% (0.53 0.02 0.02) = 0.012% HG12 ILE 19 - HZ PHE 72 11.54 +/- 0.62 0.214% * 1.1584% (0.84 0.02 0.02) = 0.004% QB LEU 98 - HZ PHE 72 10.95 +/- 0.87 0.245% * 0.8972% (0.65 0.02 0.02) = 0.003% HD3 LYS+ 121 - HZ PHE 72 12.51 +/- 1.28 0.107% * 1.2802% (0.92 0.02 0.02) = 0.002% HB3 LYS+ 74 - HZ PHE 72 12.98 +/- 0.72 0.090% * 1.2438% (0.90 0.02 0.02) = 0.002% QB ALA 110 - HZ PHE 72 14.69 +/- 1.06 0.040% * 1.0599% (0.76 0.02 0.02) = 0.001% HB2 LEU 80 - HZ PHE 72 19.59 +/- 1.19 0.008% * 1.3746% (0.99 0.02 0.02) = 0.000% QB ALA 12 - HZ PHE 72 17.09 +/- 1.57 0.020% * 0.5205% (0.38 0.02 0.02) = 0.000% HG LEU 80 - HZ PHE 72 18.80 +/- 1.26 0.010% * 1.0071% (0.73 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.19 A, kept. Peak 204 (1.00, 6.71, 127.90 ppm): 8 chemical-shift based assignments, quality = 0.411, support = 3.98, residual support = 35.5: T QD1 LEU 67 - HZ PHE 72 2.62 +/- 0.78 98.315% * 96.1534% (0.41 10.00 3.98 35.54) = 99.987% kept T QD1 ILE 119 - HZ PHE 72 6.57 +/- 0.74 0.897% * 1.2305% (0.53 10.00 0.02 0.02) = 0.012% QD2 LEU 40 - HZ PHE 72 6.87 +/- 0.89 0.677% * 0.1049% (0.45 1.00 0.02 0.02) = 0.001% T HB VAL 75 - HZ PHE 72 14.87 +/- 0.89 0.007% * 2.2925% (0.98 10.00 0.02 0.02) = 0.000% HB2 LEU 104 - HZ PHE 72 10.62 +/- 1.34 0.059% * 0.0583% (0.25 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HZ PHE 72 12.55 +/- 1.20 0.021% * 0.0722% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HZ PHE 72 13.14 +/- 1.13 0.015% * 0.0521% (0.22 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HZ PHE 72 13.95 +/- 1.36 0.009% * 0.0361% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 1 structures by 0.11 A, kept. Peak 205 (0.88, 6.71, 127.90 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 2.87, residual support = 22.4: T HB3 LEU 63 - HZ PHE 72 3.03 +/- 0.91 60.615% * 71.5017% (0.95 10.00 3.08 19.16) = 80.572% kept T QG1 VAL 70 - HZ PHE 72 3.49 +/- 0.51 36.838% * 28.3684% (0.38 10.00 2.03 35.68) = 19.428% kept QD1 LEU 123 - HZ PHE 72 6.18 +/- 1.04 1.550% * 0.0150% (0.20 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HZ PHE 72 7.57 +/- 1.04 0.423% * 0.0368% (0.49 1.00 0.02 6.40) = 0.000% QD1 LEU 71 - HZ PHE 72 7.71 +/- 0.78 0.570% * 0.0150% (0.20 1.00 0.02 20.05) = 0.000% QG1 VAL 108 - HZ PHE 72 15.66 +/- 1.20 0.003% * 0.0631% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.89 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 = 0.785, support = 2.51, residual support = 19.2: QD2 LEU 63 - HZ PHE 72 3.47 +/- 1.17 78.808% * 33.0239% (0.69 2.22 19.16) = 66.677% kept QD1 LEU 63 - HZ PHE 72 4.57 +/- 0.90 19.801% * 65.6694% (0.98 3.09 19.16) = 33.314% kept QD1 LEU 73 - HZ PHE 72 9.80 +/- 0.16 0.336% * 0.4246% (0.98 0.02 39.80) = 0.004% QD2 LEU 115 - HZ PHE 72 9.04 +/- 0.98 0.361% * 0.3145% (0.73 0.02 0.02) = 0.003% QD1 LEU 104 - HZ PHE 72 9.24 +/- 1.10 0.287% * 0.1942% (0.45 0.02 0.02) = 0.001% QG2 VAL 41 - HZ PHE 72 9.26 +/- 0.44 0.390% * 0.0759% (0.18 0.02 0.02) = 0.001% QD2 LEU 80 - HZ PHE 72 16.15 +/- 0.71 0.017% * 0.2975% (0.69 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.04 A, kept. Peak 207 (0.19, 6.71, 127.90 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 4.44, residual support = 35.7: T QG2 VAL 70 - HZ PHE 72 3.12 +/- 0.68 100.000% *100.0000% (0.90 10.00 4.44 35.68) = 100.000% kept Distance limit 4.42 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 = 1.88, residual support = 69.7: O HE1 TRP 87 - HD1 TRP 87 2.64 +/- 0.00 100.000% *100.0000% (0.98 1.88 69.75) = 100.000% kept Distance limit 3.39 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 = 69.7: O HE1 TRP 87 - HZ2 TRP 87 2.85 +/- 0.00 99.998% * 99.9133% (0.98 1.00 69.75) = 100.000% kept HE1 TRP 87 - HN ILE 56 18.26 +/- 0.73 0.002% * 0.0867% (0.04 0.02 0.02) = 0.000% Distance limit 4.17 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 = 69.7: O T HZ3 TRP 87 - HE3 TRP 87 2.49 +/- 0.00 99.991% * 99.7206% (0.98 10.00 1.00 69.75) = 100.000% kept QD PHE 97 - HE3 TRP 87 11.86 +/- 0.41 0.009% * 0.2030% (1.00 1.00 0.02 0.02) = 0.000% HE3 TRP 49 - HE3 TRP 87 19.89 +/- 1.59 0.000% * 0.0764% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 4.02 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 = 69.7: O HZ2 TRP 87 - HH2 TRP 87 2.52 +/- 0.00 99.837% * 95.7740% (0.99 1.00 69.75) = 99.997% kept HD21 ASN 28 - HH2 TRP 87 7.74 +/- 0.79 0.155% * 1.8943% (0.98 0.02 0.02) = 0.003% QE PHE 60 - HH2 TRP 87 13.14 +/- 1.66 0.007% * 0.9407% (0.49 0.02 0.02) = 0.000% HN LEU 63 - HH2 TRP 87 19.50 +/- 0.49 0.000% * 0.7945% (0.41 0.02 0.02) = 0.000% HN ILE 56 - HH2 TRP 87 21.11 +/- 0.73 0.000% * 0.5965% (0.31 0.02 0.02) = 0.000% Distance limit 3.31 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 = 69.7: O HH2 TRP 87 - HZ2 TRP 87 2.52 +/- 0.00 99.065% * 97.3925% (0.90 1.00 69.75) = 100.000% kept HN PHE 59 - HN ILE 56 5.64 +/- 0.57 0.932% * 0.0262% (0.01 0.02 17.65) = 0.000% HN HIS 122 - HZ2 TRP 87 19.86 +/- 0.91 0.000% * 1.8141% (0.84 0.02 0.02) = 0.000% HN PHE 59 - HZ2 TRP 87 19.29 +/- 0.59 0.001% * 0.6039% (0.28 0.02 0.02) = 0.000% HN HIS 122 - HN ILE 56 16.94 +/- 0.57 0.001% * 0.0787% (0.04 0.02 0.02) = 0.000% HH2 TRP 87 - HN ILE 56 21.11 +/- 0.73 0.000% * 0.0845% (0.04 0.02 0.02) = 0.000% Distance limit 3.28 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 = 0.867, support = 0.75, residual support = 2.18: HZ2 TRP 27 - HZ2 TRP 87 3.20 +/- 0.95 99.960% * 99.3931% (0.87 0.75 2.18) = 100.000% kept HZ PHE 72 - HZ2 TRP 87 17.30 +/- 0.92 0.011% * 0.4715% (0.15 0.02 0.02) = 0.000% HZ2 TRP 27 - HN ILE 56 18.84 +/- 1.16 0.009% * 0.1150% (0.04 0.02 0.02) = 0.000% HZ PHE 72 - HN ILE 56 15.85 +/- 1.12 0.021% * 0.0205% (0.01 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 2 structures by 0.14 A, kept. Peak 214 (7.35, 7.13, 121.44 ppm): 7 chemical-shift based assignments, quality = 0.584, support = 0.0199, residual support = 0.0199: HD21 ASN 35 - HZ3 TRP 87 12.35 +/- 1.20 51.881% * 11.6802% (0.53 0.02 0.02) = 49.657% kept QE PHE 95 - HZ3 TRP 87 14.23 +/- 0.40 22.127% * 10.8062% (0.49 0.02 0.02) = 19.593% kept HN THR 23 - HZ3 TRP 87 15.39 +/- 0.77 13.884% * 11.6802% (0.53 0.02 0.02) = 13.289% kept HD2 HIS 22 - HZ3 TRP 87 17.68 +/- 0.99 6.297% * 20.4937% (0.92 0.02 0.02) = 10.575% kept HD1 TRP 49 - HZ3 TRP 87 21.47 +/- 0.86 1.883% * 22.0041% (0.99 0.02 0.02) = 3.396% kept HN LEU 67 - HZ3 TRP 87 21.68 +/- 0.69 1.768% * 19.9101% (0.90 0.02 0.02) = 2.884% kept QD PHE 55 - HZ3 TRP 87 21.02 +/- 0.77 2.160% * 3.4254% (0.15 0.02 0.02) = 0.606% Distance limit 3.44 A violated in 20 structures by 7.57 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 4.16 +/- 0.11 99.834% * 97.7162% (0.38 3.73 22.41) = 99.999% kept HN GLU- 29 - HD1 TRP 87 13.75 +/- 0.50 0.080% * 1.1182% (0.80 0.02 0.02) = 0.001% HN GLN 30 - HD1 TRP 87 13.90 +/- 0.64 0.077% * 0.4310% (0.31 0.02 0.02) = 0.000% HN VAL 18 - HD1 TRP 87 19.65 +/- 0.72 0.009% * 0.7347% (0.53 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 216 (-0.01, 7.23, 124.80 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 0.75, residual support = 1.96: QD1 LEU 31 - HH2 TRP 87 4.49 +/- 0.42 100.000% *100.0000% (0.80 0.75 1.96) = 100.000% kept Distance limit 4.50 A violated in 0 structures by 0.18 A, kept. Peak 217 (0.56, 7.23, 124.80 ppm): 8 chemical-shift based assignments, quality = 0.543, support = 0.0196, residual support = 0.0196: QD2 LEU 98 - HH2 TRP 87 4.49 +/- 0.36 83.937% * 9.4612% (0.53 1.00 0.02 0.02) = 82.077% kept QG2 VAL 41 - HH2 TRP 87 6.49 +/- 0.59 10.467% * 13.0582% (0.73 1.00 0.02 0.02) = 14.126% kept QD1 LEU 73 - HH2 TRP 87 8.33 +/- 0.72 2.400% * 8.0623% (0.45 1.00 0.02 0.02) = 2.000% kept QD1 LEU 80 - HH2 TRP 87 9.93 +/- 1.12 0.906% * 9.4612% (0.53 1.00 0.02 0.02) = 0.886% QD2 LEU 80 - HH2 TRP 87 8.76 +/- 0.89 2.077% * 2.7747% (0.15 1.00 0.02 0.02) = 0.596% QD2 LEU 63 - HH2 TRP 87 15.05 +/- 0.80 0.062% * 17.6268% (0.98 1.00 0.02 0.02) = 0.113% T QD2 LEU 115 - HH2 TRP 87 16.84 +/- 0.50 0.032% * 31.4935% (0.18 10.00 0.02 0.02) = 0.103% QD1 LEU 63 - HH2 TRP 87 13.51 +/- 0.58 0.119% * 8.0623% (0.45 1.00 0.02 0.02) = 0.099% Distance limit 4.37 A violated in 0 structures by 0.14 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 218 (0.72, 7.23, 124.80 ppm): 5 chemical-shift based assignments, quality = 0.759, support = 0.0199, residual support = 0.0199: QD1 LEU 98 - HH2 TRP 87 5.56 +/- 0.72 97.092% * 30.8031% (0.76 0.02 0.02) = 97.884% kept QD2 LEU 104 - HH2 TRP 87 11.27 +/- 0.60 1.580% * 29.2682% (0.73 0.02 0.02) = 1.514% kept QD1 ILE 19 - HH2 TRP 87 14.16 +/- 0.48 0.459% * 22.8195% (0.57 0.02 0.02) = 0.343% QG2 THR 46 - HH2 TRP 87 13.50 +/- 0.45 0.596% * 10.0504% (0.25 0.02 0.02) = 0.196% QG2 VAL 18 - HH2 TRP 87 15.36 +/- 0.52 0.272% * 7.0588% (0.18 0.02 0.02) = 0.063% Distance limit 3.96 A violated in 17 structures by 1.60 A, eliminated. Peak unassigned. Peak 219 (4.35, 7.71, 120.66 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 3.44, residual support = 69.7: T HA TRP 87 - HE3 TRP 87 3.30 +/- 0.12 99.984% * 99.8092% (0.80 10.00 3.44 69.75) = 100.000% kept HA PHE 59 - HE3 TRP 87 19.76 +/- 0.57 0.002% * 0.1203% (0.97 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HE3 TRP 87 14.76 +/- 0.54 0.013% * 0.0192% (0.15 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HE3 TRP 87 22.35 +/- 0.74 0.001% * 0.0512% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 4.49 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 = 3.15, residual support = 69.7: O T HB2 TRP 87 - HE3 TRP 87 2.46 +/- 0.04 99.999% * 99.0099% (1.00 10.00 3.15 69.75) = 100.000% kept T HB2 PHE 60 - HE3 TRP 87 17.00 +/- 0.73 0.001% * 0.9901% (1.00 10.00 0.02 0.02) = 0.000% Distance limit 4.26 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 = 0.942, support = 0.0199, residual support = 0.0199: T QD1 ILE 103 - HE3 TRP 87 5.35 +/- 0.66 88.423% * 76.5748% (0.95 10.00 0.02 0.02) = 99.604% kept QG2 ILE 103 - HE3 TRP 87 7.71 +/- 0.67 10.395% * 2.2507% (0.28 1.00 0.02 0.02) = 0.344% QD2 LEU 71 - HE3 TRP 87 15.47 +/- 0.89 0.200% * 7.0218% (0.87 1.00 0.02 0.02) = 0.021% QD2 LEU 40 - HE3 TRP 87 12.36 +/- 0.46 0.685% * 1.4177% (0.18 1.00 0.02 0.02) = 0.014% QG2 ILE 119 - HE3 TRP 87 17.70 +/- 0.51 0.079% * 8.0949% (1.00 1.00 0.02 0.02) = 0.009% HG3 LYS+ 74 - HE3 TRP 87 17.00 +/- 0.88 0.120% * 3.0381% (0.38 1.00 0.02 0.02) = 0.005% QD1 LEU 67 - HE3 TRP 87 17.37 +/- 1.56 0.099% * 1.6020% (0.20 1.00 0.02 0.02) = 0.002% Distance limit 4.43 A violated in 13 structures by 0.93 A, eliminated. Peak unassigned. Peak 222 (4.35, 7.75, 128.42 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 4.27, residual support = 69.7: HA TRP 87 - HD1 TRP 87 4.50 +/- 0.04 99.943% * 99.1129% (0.80 4.27 69.75) = 100.000% kept HA PHE 59 - HD1 TRP 87 18.78 +/- 0.40 0.019% * 0.5594% (0.97 0.02 0.02) = 0.000% HA LYS+ 99 - HD1 TRP 87 17.25 +/- 0.31 0.032% * 0.0894% (0.15 0.02 0.02) = 0.000% HA ASP- 113 - HD1 TRP 87 22.60 +/- 0.62 0.006% * 0.2383% (0.41 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.14 A, kept. Peak 223 (3.79, 7.75, 128.42 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 4.31, residual support = 11.5: T HA VAL 83 - HD1 TRP 87 4.34 +/- 0.14 98.772% * 95.9068% (0.41 10.00 4.31 11.47) = 99.989% kept T HA VAL 24 - HD1 TRP 87 9.16 +/- 0.66 1.190% * 0.8755% (0.38 10.00 0.02 0.02) = 0.011% T HA LYS+ 38 - HD1 TRP 87 20.58 +/- 0.47 0.009% * 2.0922% (0.90 10.00 0.02 0.02) = 0.000% T HA GLU- 100 - HD1 TRP 87 18.48 +/- 0.49 0.017% * 1.0459% (0.45 10.00 0.02 0.02) = 0.000% HD2 PRO 58 - HD1 TRP 87 19.42 +/- 0.52 0.013% * 0.0796% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.24 A, kept. Peak 224 (3.41, 7.75, 128.42 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.95, residual support = 69.7: O HB2 TRP 87 - HD1 TRP 87 3.87 +/- 0.02 99.970% * 95.1797% (1.00 1.00 3.95 69.75) = 99.998% kept T HB2 PHE 60 - HD1 TRP 87 15.01 +/- 0.52 0.030% * 4.8203% (1.00 10.00 0.02 0.02) = 0.002% Distance limit 4.29 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 3.31 +/- 0.14 99.925% * 98.2033% (1.00 10.00 3.60 22.41) = 100.000% kept T HB2 ASN 28 - HD1 TRP 87 13.13 +/- 0.46 0.027% * 0.8221% (0.84 10.00 0.02 0.02) = 0.000% T HB2 ASN 35 - HD1 TRP 87 17.74 +/- 0.96 0.004% * 0.7881% (0.80 10.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HD1 TRP 87 12.38 +/- 0.28 0.038% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HD1 TRP 87 17.94 +/- 1.53 0.005% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HD1 TRP 87 22.12 +/- 1.00 0.001% * 0.0931% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.73 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 = 3.48, residual support = 69.7: O HB3 TRP 87 - HD1 TRP 87 2.77 +/- 0.03 99.925% * 95.8608% (0.25 3.48 69.75) = 99.999% kept HG3 MET 96 - HD1 TRP 87 9.31 +/- 0.49 0.073% * 1.2509% (0.57 0.02 0.02) = 0.001% HG2 GLU- 36 - HD1 TRP 87 21.82 +/- 0.61 0.000% * 1.7692% (0.80 0.02 0.02) = 0.000% HG3 GLN 116 - HD1 TRP 87 23.15 +/- 0.63 0.000% * 0.6819% (0.31 0.02 0.02) = 0.000% HB3 ASP- 62 - HD1 TRP 87 21.55 +/- 0.37 0.000% * 0.4372% (0.20 0.02 0.02) = 0.000% Distance limit 3.71 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 = 0.883, support = 3.11, residual support = 11.7: T QG2 VAL 83 - HD1 TRP 87 2.72 +/- 0.56 66.721% * 89.5597% (0.90 10.00 3.11 11.47) = 94.665% kept QD1 ILE 89 - HD1 TRP 87 3.11 +/- 0.48 32.592% * 10.3323% (0.65 1.00 3.20 15.48) = 5.335% kept QG2 VAL 43 - HD1 TRP 87 6.10 +/- 0.62 0.634% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% QD2 LEU 31 - HD1 TRP 87 9.21 +/- 0.65 0.053% * 0.0945% (0.95 1.00 0.02 1.96) = 0.000% Distance limit 3.31 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 = 0.917, support = 0.685, residual support = 15.0: T QG2 ILE 89 - HD1 TRP 87 4.32 +/- 0.08 57.819% * 82.9661% (0.95 10.00 0.56 15.48) = 87.037% kept QG1 VAL 83 - HD1 TRP 87 4.66 +/- 0.68 42.158% * 16.9474% (0.73 1.00 1.50 11.47) = 12.963% kept QD1 LEU 104 - HD1 TRP 87 16.03 +/- 0.64 0.023% * 0.0865% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.42 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 = 0.531, support = 0.0198, residual support = 0.0198: QD2 LEU 98 - HZ2 TRP 87 5.53 +/- 0.38 40.891% * 12.6544% (0.53 0.02 0.02) = 53.624% kept QG2 VAL 41 - HZ2 TRP 87 6.84 +/- 0.47 11.389% * 17.4655% (0.73 0.02 0.02) = 20.614% kept QD1 LEU 73 - HZ2 TRP 87 7.30 +/- 0.74 8.593% * 10.7834% (0.45 0.02 0.02) = 9.603% kept QD1 LEU 80 - HZ2 TRP 87 7.88 +/- 1.10 6.674% * 12.6544% (0.53 0.02 0.02) = 8.752% kept QD2 LEU 80 - HZ2 TRP 87 6.70 +/- 0.91 16.843% * 3.7111% (0.15 0.02 0.02) = 6.478% kept QD2 LEU 63 - HZ2 TRP 87 14.96 +/- 0.70 0.101% * 23.5760% (0.98 0.02 0.02) = 0.246% QD1 LEU 63 - HZ2 TRP 87 13.23 +/- 0.59 0.212% * 10.7834% (0.45 0.02 0.02) = 0.237% QD2 LEU 115 - HN ILE 56 6.76 +/- 0.32 12.198% * 0.1828% (0.01 0.02 0.02) = 0.231% QD1 LEU 63 - HN ILE 56 9.17 +/- 0.44 1.941% * 0.4680% (0.02 0.02 0.02) = 0.094% QD2 LEU 63 - HN ILE 56 10.98 +/- 0.88 0.756% * 1.0232% (0.04 0.02 0.02) = 0.080% QD2 LEU 115 - HZ2 TRP 87 16.52 +/- 0.48 0.055% * 4.2123% (0.18 0.02 0.02) = 0.024% QD1 LEU 80 - HN ILE 56 15.43 +/- 1.31 0.097% * 0.5492% (0.02 0.02 0.02) = 0.006% QD1 LEU 73 - HN ILE 56 15.32 +/- 0.38 0.086% * 0.4680% (0.02 0.02 0.02) = 0.004% QG2 VAL 41 - HN ILE 56 16.84 +/- 0.58 0.050% * 0.7580% (0.03 0.02 0.02) = 0.004% QD2 LEU 98 - HN ILE 56 16.70 +/- 0.47 0.051% * 0.5492% (0.02 0.02 0.02) = 0.003% QD2 LEU 80 - HN ILE 56 16.23 +/- 0.91 0.064% * 0.1611% (0.01 0.02 0.02) = 0.001% Distance limit 4.65 A violated in 0 structures by 0.21 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 230 (0.03, 7.61, 114.70 ppm): 4 chemical-shift based assignments, quality = 0.17, support = 0.71, residual support = 1.85: QD1 LEU 31 - HZ2 TRP 87 4.36 +/- 0.47 57.248% * 92.4210% (0.15 0.75 1.96) = 94.543% kept QG2 VAL 43 - HZ2 TRP 87 4.67 +/- 0.65 42.643% * 7.1612% (0.45 0.02 0.02) = 5.457% kept QG2 VAL 43 - HN ILE 56 12.90 +/- 0.59 0.096% * 0.3108% (0.02 0.02 0.02) = 0.001% QD1 LEU 31 - HN ILE 56 17.73 +/- 0.96 0.013% * 0.1070% (0.01 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.02 A, kept. Not enough quality. Peak unassigned. Peak 231 (4.57, 7.11, 121.95 ppm): 7 chemical-shift based assignments, quality = 0.769, support = 1.69, residual support = 43.9: HA TRP 49 - HE3 TRP 49 4.53 +/- 0.27 42.498% * 59.6791% (0.69 2.18 77.59) = 54.655% kept HA CYS 50 - HE3 TRP 49 4.46 +/- 1.32 55.357% * 37.9879% (0.87 1.10 3.29) = 45.316% kept HA ALA 47 - HE3 TRP 49 7.63 +/- 0.89 1.891% * 0.6083% (0.76 0.02 14.99) = 0.025% HA1 GLY 109 - HE3 TRP 49 11.29 +/- 1.31 0.190% * 0.6648% (0.84 0.02 0.02) = 0.003% HA VAL 108 - HE3 TRP 49 13.69 +/- 1.36 0.059% * 0.5149% (0.65 0.02 0.02) = 0.001% HA CYS 21 - HE3 TRP 49 20.76 +/- 0.94 0.005% * 0.3874% (0.49 0.02 0.02) = 0.000% HA LYS+ 102 - HE3 TRP 49 29.05 +/- 1.55 0.001% * 0.1575% (0.20 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.02 A, kept. Peak 232 (7.36, 7.11, 121.95 ppm): 6 chemical-shift based assignments, quality = 0.996, support = 0.02, residual support = 77.4: HD1 TRP 49 - HE3 TRP 49 5.08 +/- 0.00 99.520% * 23.6887% (1.00 0.02 77.59) = 99.784% kept QE PHE 95 - HE3 TRP 49 13.07 +/- 0.96 0.394% * 8.9104% (0.38 0.02 0.02) = 0.149% HD2 HIS 22 - HE3 TRP 49 18.43 +/- 1.80 0.052% * 23.2713% (0.98 0.02 0.02) = 0.051% HN THR 23 - HE3 TRP 49 20.19 +/- 1.05 0.027% * 9.7604% (0.41 0.02 0.02) = 0.011% HN LEU 67 - HE3 TRP 49 26.55 +/- 1.08 0.005% * 19.0107% (0.80 0.02 0.02) = 0.004% HD21 ASN 35 - HE3 TRP 49 31.01 +/- 1.82 0.002% * 15.3585% (0.65 0.02 0.02) = 0.001% Distance limit 3.83 A violated in 20 structures by 1.25 A, eliminated. Peak unassigned. Peak 233 (7.34, 7.18, 125.21 ppm): 8 chemical-shift based assignments, quality = 0.82, support = 0.0199, residual support = 74.4: HD1 TRP 49 - HH2 TRP 49 6.66 +/- 0.00 92.698% * 16.7579% (0.84 0.02 77.59) = 95.831% kept QD PHE 55 - HH2 TRP 49 13.25 +/- 2.80 4.969% * 6.8436% (0.34 0.02 0.02) = 2.098% kept QE PHE 95 - HH2 TRP 49 13.12 +/- 0.85 1.700% * 15.3326% (0.76 0.02 0.02) = 1.608% kept HD2 HIS 22 - HH2 TRP 49 18.68 +/- 1.82 0.233% * 13.7814% (0.69 0.02 0.02) = 0.198% HN THR 23 - HH2 TRP 49 19.62 +/- 1.75 0.167% * 16.0651% (0.80 0.02 0.02) = 0.165% HE3 TRP 27 - HH2 TRP 49 19.42 +/- 2.05 0.196% * 5.5782% (0.28 0.02 0.02) = 0.068% HN LEU 67 - HH2 TRP 49 26.87 +/- 1.08 0.022% * 20.0629% (1.00 0.02 0.02) = 0.027% HD21 ASN 35 - HH2 TRP 49 29.13 +/- 2.05 0.015% * 5.5782% (0.28 0.02 0.02) = 0.005% Distance limit 3.75 A violated in 20 structures by 2.83 A, eliminated. Peak unassigned. Peak 234 (4.57, 7.35, 128.88 ppm): 7 chemical-shift based assignments, quality = 0.718, support = 3.76, residual support = 62.2: HA TRP 49 - HD1 TRP 49 4.14 +/- 0.29 66.534% * 44.0842% (0.69 4.16 77.59) = 77.954% kept HA CYS 50 - HD1 TRP 49 6.20 +/- 1.44 13.026% * 40.2842% (0.87 3.01 3.29) = 13.947% kept HA ALA 47 - HD1 TRP 49 5.17 +/- 0.83 20.364% * 14.9627% (0.76 1.27 14.99) = 8.098% kept HA1 GLY 109 - HD1 TRP 49 14.13 +/- 1.29 0.041% * 0.2579% (0.84 0.02 0.02) = 0.000% HA VAL 108 - HD1 TRP 49 15.51 +/- 1.35 0.023% * 0.1997% (0.65 0.02 0.02) = 0.000% HA CYS 21 - HD1 TRP 49 18.01 +/- 0.70 0.010% * 0.1503% (0.49 0.02 0.02) = 0.000% HA LYS+ 102 - HD1 TRP 49 29.15 +/- 1.13 0.001% * 0.0611% (0.20 0.02 0.02) = 0.000% Distance limit 4.87 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 = 0.444, support = 0.0198, residual support = 0.0198: QD1 LEU 98 - HZ3 TRP 87 5.49 +/- 0.68 99.553% * 31.1453% (0.45 0.02 0.02) = 99.018% kept QG2 ILE 19 - HZ3 TRP 87 14.15 +/- 0.62 0.447% * 68.8547% (0.99 0.02 0.02) = 0.982% Distance limit 4.56 A violated in 14 structures by 0.96 A, eliminated. Peak unassigned. Peak 236 (0.98, 7.13, 121.44 ppm): 8 chemical-shift based assignments, quality = 0.649, support = 0.171, residual support = 0.02: QD1 ILE 103 - HZ3 TRP 87 4.61 +/- 0.78 91.747% * 52.3424% (0.65 0.17 0.02) = 98.631% kept QG2 ILE 103 - HZ3 TRP 87 7.27 +/- 0.81 6.509% * 8.8367% (0.95 0.02 0.02) = 1.181% kept QD2 LEU 40 - HZ3 TRP 87 11.23 +/- 0.48 0.605% * 7.8027% (0.84 0.02 0.02) = 0.097% HB VAL 75 - HZ3 TRP 87 11.22 +/- 0.56 0.788% * 2.3293% (0.25 0.02 0.02) = 0.038% QD2 LEU 71 - HZ3 TRP 87 14.28 +/- 0.94 0.190% * 7.1390% (0.76 0.02 0.02) = 0.028% QD1 LEU 67 - HZ3 TRP 87 16.70 +/- 1.50 0.066% * 8.1031% (0.87 0.02 0.02) = 0.011% HG3 LYS+ 74 - HZ3 TRP 87 17.42 +/- 0.79 0.054% * 9.2588% (0.99 0.02 0.02) = 0.010% QG2 ILE 119 - HZ3 TRP 87 17.62 +/- 0.60 0.040% * 4.1881% (0.45 0.02 0.02) = 0.003% Distance limit 4.78 A violated in 3 structures by 0.20 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 237 (1.82, 7.13, 121.44 ppm): 10 chemical-shift based assignments, quality = 0.768, support = 0.0197, residual support = 0.0197: HG12 ILE 103 - HZ3 TRP 87 6.37 +/- 0.73 84.773% * 11.3326% (0.76 0.02 0.02) = 83.618% kept HB VAL 41 - HZ3 TRP 87 9.57 +/- 0.94 9.120% * 13.2989% (0.90 0.02 0.02) = 10.557% kept QB LYS+ 102 - HZ3 TRP 87 10.53 +/- 0.73 4.610% * 11.3326% (0.76 0.02 0.02) = 4.547% kept HB2 LEU 71 - HZ3 TRP 87 13.87 +/- 0.86 0.985% * 8.9941% (0.61 0.02 0.02) = 0.771% HG2 PRO 93 - HZ3 TRP 87 17.51 +/- 0.47 0.226% * 14.0274% (0.95 0.02 0.02) = 0.276% QB LYS+ 66 - HZ3 TRP 87 20.61 +/- 0.63 0.084% * 14.6976% (0.99 0.02 0.02) = 0.107% HB3 PRO 52 - HZ3 TRP 87 20.77 +/- 1.28 0.079% * 7.2180% (0.49 0.02 0.02) = 0.050% QB LYS+ 65 - HZ3 TRP 87 22.10 +/- 0.47 0.055% * 9.5928% (0.65 0.02 0.02) = 0.046% HG LEU 123 - HZ3 TRP 87 23.59 +/- 0.89 0.036% * 7.2180% (0.49 0.02 0.02) = 0.023% HB3 GLN 17 - HZ3 TRP 87 24.32 +/- 0.83 0.032% * 2.2880% (0.15 0.02 0.02) = 0.006% Distance limit 4.82 A violated in 18 structures by 1.39 A, eliminated. Peak unassigned. Peak 239 (9.86, 7.02, 132.19 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 3.86, residual support = 73.5: HN PHE 95 - QD PHE 95 3.50 +/- 0.13 100.000% *100.0000% (0.61 3.86 73.52) = 100.000% kept Distance limit 4.20 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 2.04 +/- 0.11 100.000% *100.0000% (0.98 10.00 3.44 73.52) = 100.000% kept Distance limit 4.24 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 = 4.68: HA ASP- 44 - QD PHE 95 2.34 +/- 0.40 99.956% * 93.1915% (0.90 2.00 4.68) = 100.000% kept HA ILE 103 - QD PHE 95 11.05 +/- 0.22 0.013% * 0.7546% (0.73 0.02 0.02) = 0.000% HB THR 77 - QD PHE 95 11.32 +/- 0.50 0.010% * 0.8679% (0.84 0.02 0.02) = 0.000% HA LEU 104 - QD PHE 95 12.16 +/- 0.20 0.008% * 0.2889% (0.28 0.02 0.02) = 0.000% HA SER 85 - QD PHE 95 15.27 +/- 0.33 0.002% * 0.8679% (0.84 0.02 0.02) = 0.000% HA ASP- 86 - QD PHE 95 15.59 +/- 0.24 0.002% * 0.7546% (0.73 0.02 0.02) = 0.000% HA1 GLY 51 - QD PHE 95 13.35 +/- 0.40 0.005% * 0.2056% (0.20 0.02 0.02) = 0.000% HA GLU- 79 - QD PHE 95 15.63 +/- 0.53 0.001% * 0.3545% (0.34 0.02 0.02) = 0.000% HA THR 39 - QD PHE 95 15.42 +/- 0.27 0.002% * 0.2889% (0.28 0.02 0.02) = 0.000% HA GLU- 14 - QD PHE 95 19.14 +/- 1.08 0.001% * 0.6722% (0.65 0.02 0.02) = 0.000% HA MET 11 - QD PHE 95 25.50 +/- 2.53 0.000% * 0.9592% (0.92 0.02 0.02) = 0.000% HA ALA 12 - QD PHE 95 23.48 +/- 1.79 0.000% * 0.7941% (0.76 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 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 2.35 +/- 0.05 100.000% *100.0000% (0.97 10.00 3.00 73.52) = 100.000% kept Distance limit 3.79 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 2.75 +/- 0.02 99.880% * 99.8712% (0.99 10.00 3.31 73.52) = 100.000% kept HG2 GLN 116 - QD PHE 95 8.55 +/- 0.48 0.119% * 0.1008% (1.00 1.00 0.02 0.02) = 0.000% HG2 GLU- 25 - QD PHE 95 19.79 +/- 0.43 0.001% * 0.0280% (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 244 (2.40, 7.02, 132.19 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 3.84, residual support = 45.6: T HB VAL 107 - QD PHE 95 2.30 +/- 0.35 99.480% * 99.7392% (0.92 10.00 3.84 45.63) = 100.000% kept QE LYS+ 112 - QD PHE 95 6.88 +/- 0.46 0.281% * 0.0568% (0.53 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - QD PHE 95 6.85 +/- 0.50 0.235% * 0.0568% (0.53 1.00 0.02 1.89) = 0.000% QG GLU- 79 - QD PHE 95 13.61 +/- 0.79 0.004% * 0.0568% (0.53 1.00 0.02 0.02) = 0.000% QG GLN 32 - QD PHE 95 16.95 +/- 0.86 0.001% * 0.0902% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.80 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 = 0.775, support = 0.719, residual support = 4.31: HB3 ASP- 44 - QD PHE 95 3.27 +/- 1.03 81.385% * 40.0303% (0.76 0.75 4.68) = 91.507% kept HB3 PRO 93 - QD PHE 95 5.20 +/- 0.40 12.651% * 16.5640% (1.00 0.24 0.02) = 5.886% kept HB2 LEU 63 - QD PHE 95 6.55 +/- 0.23 2.674% * 33.8849% (0.65 0.75 1.00) = 2.545% kept HG3 LYS+ 106 - QD PHE 95 8.50 +/- 0.44 0.620% * 0.8472% (0.61 0.02 0.02) = 0.015% HB VAL 42 - QD PHE 95 7.59 +/- 0.32 1.029% * 0.4311% (0.31 0.02 0.02) = 0.012% HG LEU 98 - QD PHE 95 9.34 +/- 0.41 0.296% * 1.3480% (0.97 0.02 0.02) = 0.011% HB2 LYS+ 112 - QD PHE 95 9.14 +/- 0.37 0.334% * 0.6799% (0.49 0.02 0.02) = 0.006% QB ALA 84 - QD PHE 95 10.45 +/- 0.46 0.157% * 1.3937% (1.00 0.02 0.02) = 0.006% HG2 LYS+ 111 - QD PHE 95 8.72 +/- 0.24 0.468% * 0.4311% (0.31 0.02 0.02) = 0.006% HB3 LEU 73 - QD PHE 95 9.93 +/- 0.50 0.213% * 0.5242% (0.38 0.02 0.02) = 0.003% HB3 LEU 80 - QD PHE 95 12.43 +/- 1.25 0.057% * 0.7349% (0.53 0.02 0.02) = 0.001% QB ALA 124 - QD PHE 95 13.91 +/- 0.45 0.028% * 1.2527% (0.90 0.02 0.02) = 0.001% HG3 LYS+ 65 - QD PHE 95 12.63 +/- 0.75 0.049% * 0.4311% (0.31 0.02 0.02) = 0.001% HB2 LEU 31 - QD PHE 95 14.41 +/- 0.83 0.019% * 0.5242% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD PHE 95 16.51 +/- 0.77 0.010% * 0.5742% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD PHE 95 16.61 +/- 0.63 0.009% * 0.3483% (0.25 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.01 A, kept. Peak 246 (1.15, 7.02, 132.19 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.86, residual support = 45.6: T QG2 VAL 107 - QD PHE 95 1.86 +/- 0.07 99.991% * 99.7831% (0.99 10.00 3.86 45.63) = 100.000% kept HG13 ILE 103 - QD PHE 95 10.29 +/- 0.50 0.004% * 0.0806% (0.80 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD PHE 95 11.32 +/- 0.79 0.002% * 0.0873% (0.87 1.00 0.02 0.02) = 0.000% QB ALA 20 - QD PHE 95 10.56 +/- 0.44 0.003% * 0.0490% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.77 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 = 0.986, support = 1.08, residual support = 7.3: T QD2 LEU 115 - QD PHE 95 4.06 +/- 0.22 47.544% * 93.6321% (0.99 10.00 1.10 7.68) = 94.325% kept QD1 LEU 63 - QD PHE 95 4.08 +/- 0.19 46.233% * 5.7838% (0.90 1.00 0.75 1.00) = 5.666% kept QD2 LEU 63 - QD PHE 95 5.93 +/- 0.27 5.280% * 0.0531% (0.31 1.00 0.02 1.00) = 0.006% QD1 LEU 73 - QD PHE 95 8.75 +/- 0.57 0.510% * 0.1542% (0.90 1.00 0.02 0.02) = 0.002% QD2 LEU 80 - QD PHE 95 11.04 +/- 0.68 0.130% * 0.1686% (0.98 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - QD PHE 95 10.63 +/- 0.44 0.150% * 0.1436% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QD PHE 95 10.60 +/- 0.43 0.152% * 0.0645% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 4.30 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 = 0.645, support = 0.0199, residual support = 0.0199: T QG1 VAL 42 - QD PHE 95 4.58 +/- 0.29 90.102% * 43.2825% (0.65 10.00 0.02 0.02) = 97.644% kept T QB ALA 47 - QD PHE 95 9.27 +/- 0.31 1.402% * 51.1323% (0.76 10.00 0.02 0.02) = 1.794% kept QB ALA 64 - QD PHE 95 8.04 +/- 0.45 3.354% * 3.5201% (0.53 1.00 0.02 0.02) = 0.296% HG2 LYS+ 112 - QD PHE 95 7.99 +/- 1.31 5.142% * 2.0651% (0.31 1.00 0.02 0.02) = 0.266% Distance limit 4.06 A violated in 8 structures by 0.53 A, eliminated. Peak unassigned. Peak 249 (3.70, 6.83, 120.22 ppm): 7 chemical-shift based assignments, quality = 0.696, support = 3.42, residual support = 11.0: HA ILE 119 - HD2 HIS 122 2.87 +/- 0.92 81.780% * 48.9244% (0.73 3.23 12.59) = 81.433% kept HA THR 118 - HD2 HIS 122 4.41 +/- 0.32 18.196% * 50.1369% (0.57 4.24 4.07) = 18.567% kept HD3 PRO 58 - HD2 HIS 122 13.06 +/- 0.77 0.013% * 0.1289% (0.31 0.02 0.02) = 0.000% HA2 GLY 109 - HD2 HIS 122 15.44 +/- 0.51 0.007% * 0.1161% (0.28 0.02 0.02) = 0.000% HA VAL 75 - HD2 HIS 122 18.12 +/- 0.64 0.002% * 0.2364% (0.57 0.02 0.02) = 0.000% HA ALA 84 - HD2 HIS 122 20.13 +/- 0.68 0.001% * 0.1872% (0.45 0.02 0.02) = 0.000% HB2 TRP 49 - HD2 HIS 122 26.16 +/- 0.60 0.000% * 0.2701% (0.65 0.02 0.02) = 0.000% Distance limit 4.27 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 = 3.69, residual support = 72.8: O T HB2 HIS 122 - HD2 HIS 122 3.90 +/- 0.06 99.832% * 99.7225% (0.49 10.00 3.69 72.84) = 100.000% kept HA LYS+ 112 - HD2 HIS 122 11.65 +/- 0.63 0.148% * 0.1566% (0.76 1.00 0.02 0.02) = 0.000% HB THR 46 - HD2 HIS 122 16.44 +/- 0.68 0.018% * 0.0511% (0.25 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - HD2 HIS 122 24.04 +/- 0.82 0.002% * 0.0699% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.36 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 = 0.965, support = 3.78, residual support = 72.8: O T HB3 HIS 122 - HD2 HIS 122 2.86 +/- 0.16 99.252% * 99.8473% (0.97 10.00 3.78 72.84) = 99.999% kept QE LYS+ 121 - HD2 HIS 122 6.91 +/- 0.72 0.746% * 0.0711% (0.69 1.00 0.02 49.17) = 0.001% HG2 GLN 30 - HD2 HIS 122 18.84 +/- 0.63 0.001% * 0.0230% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HD2 HIS 122 25.10 +/- 0.89 0.000% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.63 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 = 0.344, support = 0.0196, residual support = 0.0196: HB3 ASP- 105 - HD2 HIS 122 4.60 +/- 0.94 93.297% * 4.4223% (0.34 0.02 0.02) = 91.773% kept QB LYS+ 106 - HD2 HIS 122 8.98 +/- 0.64 2.040% * 8.3868% (0.65 0.02 0.02) = 3.805% kept HG3 PRO 68 - HD2 HIS 122 11.49 +/- 3.20 3.670% * 3.2327% (0.25 0.02 0.02) = 2.639% kept HB ILE 56 - HD2 HIS 122 14.06 +/- 0.64 0.186% * 12.7077% (0.98 0.02 0.02) = 0.527% HB3 PRO 58 - HD2 HIS 122 13.58 +/- 0.84 0.251% * 7.8633% (0.61 0.02 0.02) = 0.439% HB3 LYS+ 38 - HD2 HIS 122 15.84 +/- 0.50 0.081% * 12.9357% (1.00 0.02 0.02) = 0.232% HB ILE 103 - HD2 HIS 122 12.43 +/- 1.00 0.277% * 3.6046% (0.28 0.02 0.02) = 0.222% HB3 GLN 30 - HD2 HIS 122 17.23 +/- 0.57 0.052% * 11.9677% (0.92 0.02 0.02) = 0.139% QB LYS+ 33 - HD2 HIS 122 16.14 +/- 0.67 0.075% * 5.8124% (0.45 0.02 0.02) = 0.097% HB2 MET 92 - HD2 HIS 122 17.97 +/- 0.71 0.038% * 10.3811% (0.80 0.02 0.02) = 0.088% HG2 ARG+ 54 - HD2 HIS 122 20.61 +/- 1.03 0.018% * 4.0014% (0.31 0.02 0.02) = 0.016% QB LYS+ 81 - HD2 HIS 122 23.55 +/- 0.71 0.008% * 7.8633% (0.61 0.02 0.02) = 0.014% HB3 GLN 90 - HD2 HIS 122 23.96 +/- 0.48 0.007% * 6.8209% (0.53 0.02 0.02) = 0.010% Distance limit 4.31 A violated in 9 structures by 0.51 A, eliminated. Peak unassigned. Peak 253 (1.67, 6.83, 120.22 ppm): 11 chemical-shift based assignments, quality = 0.913, support = 5.55, residual support = 48.9: HB2 LYS+ 121 - HD2 HIS 122 3.96 +/- 0.67 93.924% * 68.0575% (0.92 5.58 49.17) = 97.377% kept HB2 LEU 123 - HD2 HIS 122 6.99 +/- 0.79 5.634% * 30.5538% (0.53 4.40 38.67) = 2.622% kept QD LYS+ 65 - HD2 HIS 122 13.75 +/- 0.94 0.087% * 0.2498% (0.95 0.02 0.02) = 0.000% QD LYS+ 102 - HD2 HIS 122 13.70 +/- 1.32 0.077% * 0.2018% (0.76 0.02 0.02) = 0.000% QD LYS+ 38 - HD2 HIS 122 16.32 +/- 0.60 0.026% * 0.2634% (1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HD2 HIS 122 14.44 +/- 1.08 0.064% * 0.0991% (0.38 0.02 0.02) = 0.000% QB ALA 57 - HD2 HIS 122 13.28 +/- 0.59 0.099% * 0.0407% (0.15 0.02 0.02) = 0.000% HG3 PRO 93 - HD2 HIS 122 16.78 +/- 0.48 0.023% * 0.1495% (0.57 0.02 0.02) = 0.000% HD2 LYS+ 111 - HD2 HIS 122 15.27 +/- 0.61 0.042% * 0.0734% (0.28 0.02 0.02) = 0.000% HB VAL 83 - HD2 HIS 122 20.15 +/- 1.28 0.009% * 0.2588% (0.98 0.02 0.02) = 0.000% HB3 MET 92 - HD2 HIS 122 17.98 +/- 0.64 0.015% * 0.0523% (0.20 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.12 A, kept. Peak 254 (1.53, 6.83, 120.22 ppm): 9 chemical-shift based assignments, quality = 0.965, support = 4.77, residual support = 49.2: HB3 LYS+ 121 - HD2 HIS 122 4.01 +/- 0.65 86.032% * 71.4956% (1.00 4.75 49.17) = 95.049% kept HD2 LYS+ 121 - HD2 HIS 122 6.12 +/- 1.09 11.778% * 27.1528% (0.34 5.27 49.17) = 4.942% kept HG LEU 104 - HD2 HIS 122 8.30 +/- 0.85 1.377% * 0.3012% (1.00 0.02 0.02) = 0.006% QD LYS+ 66 - HD2 HIS 122 10.08 +/- 0.59 0.507% * 0.2192% (0.73 0.02 0.02) = 0.002% HB3 LYS+ 111 - HD2 HIS 122 12.53 +/- 0.43 0.131% * 0.2914% (0.97 0.02 0.02) = 0.001% HD3 LYS+ 74 - HD2 HIS 122 15.16 +/- 0.97 0.045% * 0.2856% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 65 - HD2 HIS 122 13.70 +/- 0.97 0.089% * 0.0839% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 33 - HD2 HIS 122 17.55 +/- 1.63 0.021% * 0.1030% (0.34 0.02 0.02) = 0.000% QG2 THR 26 - HD2 HIS 122 17.19 +/- 0.52 0.020% * 0.0672% (0.22 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.07 A, kept. Peak 255 (0.98, 6.83, 120.22 ppm): 8 chemical-shift based assignments, quality = 0.199, support = 3.22, residual support = 12.2: QG2 ILE 119 - HD2 HIS 122 4.63 +/- 0.82 51.641% * 73.9717% (0.18 1.00 3.32 12.59) = 96.907% kept QD1 LEU 67 - HD2 HIS 122 6.68 +/- 2.81 29.618% * 2.5359% (1.00 1.00 0.02 0.39) = 1.905% kept QD2 LEU 40 - HD2 HIS 122 5.76 +/- 0.52 16.439% * 2.5416% (1.00 1.00 0.02 0.29) = 1.060% kept QG2 ILE 103 - HD2 HIS 122 8.86 +/- 0.90 1.706% * 2.4528% (0.97 1.00 0.02 0.02) = 0.106% T HB VAL 75 - HD2 HIS 122 16.35 +/- 0.98 0.022% * 14.3893% (0.57 10.00 0.02 0.02) = 0.008% QD1 ILE 103 - HD2 HIS 122 10.81 +/- 0.99 0.389% * 0.7845% (0.31 1.00 0.02 0.02) = 0.008% QD2 LEU 71 - HD2 HIS 122 11.73 +/- 0.64 0.159% * 1.0449% (0.41 1.00 0.02 0.02) = 0.004% HG3 LYS+ 74 - HD2 HIS 122 16.31 +/- 1.08 0.025% * 2.2794% (0.90 1.00 0.02 0.02) = 0.001% Distance limit 4.24 A violated in 0 structures by 0.06 A, kept. Peak 257 (0.84, 6.83, 120.22 ppm): 6 chemical-shift based assignments, quality = 0.485, support = 4.6, residual support = 38.6: QD1 LEU 123 - HD2 HIS 122 4.78 +/- 0.90 59.726% * 53.3842% (0.49 4.65 38.67) = 94.442% kept QD2 LEU 123 - HD2 HIS 122 7.31 +/- 0.76 3.896% * 45.7681% (0.49 3.99 38.67) = 5.282% kept HB3 LEU 104 - HD2 HIS 122 6.72 +/- 1.03 17.260% * 0.3939% (0.84 0.02 0.02) = 0.201% QG1 VAL 70 - HD2 HIS 122 5.84 +/- 0.81 18.515% * 0.1311% (0.28 0.02 0.02) = 0.072% QD1 LEU 71 - HD2 HIS 122 11.31 +/- 0.65 0.284% * 0.2295% (0.49 0.02 0.02) = 0.002% QG1 VAL 18 - HD2 HIS 122 11.50 +/- 1.32 0.319% * 0.0933% (0.20 0.02 0.02) = 0.001% Distance limit 4.38 A violated in 4 structures by 0.48 A, kept. Peak 258 (0.24, 6.83, 120.22 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 1.34, residual support = 4.07: T QG2 THR 118 - HD2 HIS 122 2.88 +/- 0.25 100.000% *100.0000% (0.69 10.00 1.34 4.07) = 100.000% kept Distance limit 3.07 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 = 0.92, support = 1.27, residual support = 14.1: HB3 LEU 73 - HE3 TRP 27 4.45 +/- 1.08 70.214% * 75.7413% (0.94 1.29 14.38) = 97.691% kept HG3 LYS+ 65 - HN LEU 67 6.73 +/- 0.49 7.481% * 8.4403% (0.15 0.89 0.02) = 1.160% kept HB2 LEU 80 - HE3 TRP 27 7.22 +/- 1.46 13.841% * 4.2285% (0.17 0.39 6.38) = 1.075% kept HG3 LYS+ 33 - HE3 TRP 27 10.66 +/- 1.96 0.809% * 1.2391% (0.99 0.02 0.02) = 0.018% HB VAL 42 - HE3 TRP 27 9.45 +/- 0.87 0.734% * 1.2173% (0.97 0.02 0.02) = 0.016% HB3 LYS+ 74 - HE3 TRP 27 8.10 +/- 0.53 1.906% * 0.3833% (0.31 0.02 0.02) = 0.013% QB LEU 98 - HE3 TRP 27 10.03 +/- 0.67 0.558% * 0.7031% (0.56 0.02 0.02) = 0.007% QB ALA 84 - HE3 TRP 27 9.60 +/- 1.15 1.330% * 0.2458% (0.20 0.02 0.02) = 0.006% HB VAL 42 - HN LEU 67 8.46 +/- 0.25 1.655% * 0.1894% (0.15 0.02 0.02) = 0.006% HG LEU 98 - HE3 TRP 27 9.86 +/- 0.58 0.670% * 0.1681% (0.13 0.02 0.02) = 0.002% QB ALA 12 - HE3 TRP 27 17.60 +/- 3.00 0.063% * 1.0373% (0.83 0.02 0.02) = 0.001% HG3 LYS+ 106 - HE3 TRP 27 15.04 +/- 0.96 0.052% * 0.9491% (0.76 0.02 0.02) = 0.001% HB3 LEU 73 - HN LEU 67 12.98 +/- 0.53 0.132% * 0.1828% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 102 - HE3 TRP 27 17.72 +/- 1.40 0.021% * 1.1464% (0.91 0.02 0.02) = 0.000% HB3 PRO 93 - HE3 TRP 27 14.62 +/- 1.08 0.071% * 0.2765% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 65 - HE3 TRP 27 17.96 +/- 1.19 0.016% * 1.2173% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 67 15.05 +/- 1.03 0.056% * 0.1928% (0.15 0.02 0.02) = 0.000% QB LEU 98 - HN LEU 67 13.95 +/- 0.47 0.077% * 0.1094% (0.09 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 67 16.09 +/- 1.54 0.035% * 0.1614% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LEU 67 14.02 +/- 0.63 0.070% * 0.0596% (0.05 0.02 0.02) = 0.000% HB2 LYS+ 112 - HE3 TRP 27 23.36 +/- 0.66 0.004% * 1.0772% (0.86 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LEU 67 14.73 +/- 1.04 0.060% * 0.0537% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 67 17.35 +/- 0.63 0.020% * 0.1477% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 67 18.37 +/- 0.57 0.014% * 0.1676% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 121 - HE3 TRP 27 21.05 +/- 0.99 0.007% * 0.3453% (0.28 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 67 14.62 +/- 0.79 0.061% * 0.0262% (0.02 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 67 20.66 +/- 1.20 0.007% * 0.1784% (0.14 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 67 17.01 +/- 0.67 0.025% * 0.0430% (0.03 0.02 0.02) = 0.000% QB ALA 84 - HN LEU 67 20.52 +/- 0.36 0.008% * 0.0382% (0.03 0.02 0.02) = 0.000% HB2 LEU 80 - HN LEU 67 21.70 +/- 1.04 0.006% * 0.0338% (0.03 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.11 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 : 118 with multiple volume contributions : 86 eliminated by violation filter : 22 Peaks: selected : 244 without assignment : 38 with assignment : 206 with unique assignment : 141 with multiple assignment : 65 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 : 174 Atoms with eliminated volume contribution > 2.5: QD PHE 59 3.0 HZ3 TRP 87 4.0 QD PHE 97 3.0