- candid: assign gamma=0.5 ambiguity=20 support=0.02..10.0 transposed=1.0 observa ble=1.0 structure=0.4 smooth=1.0 volume=0.025 rsupport=0.5 tsupport=0.75 qu ality=0.2 violation=0.3 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 (0.78) 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 (0.07) 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 (0.07) 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 (0.99) kept HN LEU 80 - HN LEU 80 (0.87) 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 (0.10) 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 (0.10) kept Peak 54 (8.17, 8.17, 120.70 ppm): 2 diagonal assignments: * HN THR 118 - HN THR 118 (0.11) kept HN PHE 60 - HN PHE 60 (0.07) 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): 1 diagonal assignment: * HN LEU 67 - HN LEU 67 (1.00) 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 (0.77) kept HN LEU 31 - HN LEU 31 (0.13) 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 (0.70) 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): 1 diagonal assignment: * HN GLN 30 - HN GLN 30 (1.00) 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): 1 diagonal assignment: * HN LYS+ 99 - HN LYS+ 99 (1.00) 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): 1 diagonal assignment: * HN ILE 56 - HN ILE 56 (1.00) 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 (0.21) 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 (0.16) 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 (0.36) kept HE22 GLN 17 - HE22 GLN 17 (0.05) 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 (0.36) 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 (0.91) 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): 2 diagonal assignments: * HN PHE 60 - HN PHE 60 (0.96) kept HN THR 118 - HN THR 118 (0.71) kept Peak 126 (7.87, 7.87, 121.30 ppm): 2 diagonal assignments: * HN ARG+ 54 - HN ARG+ 54 (0.78) kept HN ASP- 62 - HN ASP- 62 (0.04) kept Peak 127 (8.09, 8.09, 121.65 ppm): 2 diagonal assignments: * HN LEU 80 - HN LEU 80 (0.78) kept HN ALA 34 - HN ALA 34 (0.48) 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 (0.06) kept Peak 130 (8.27, 8.27, 122.56 ppm): 1 diagonal assignment: * HN VAL 18 - HN VAL 18 (0.85) kept Peak 131 (8.20, 8.20, 120.98 ppm): 2 diagonal assignments: * HN GLU- 15 - HN GLU- 15 (1.00) kept HN PHE 60 - HN PHE 60 (0.04) 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): 8 chemical-shift based assignments, quality = 0.882, support = 3.36, residual support = 51.5: O HA MET 11 - HN MET 11 2.70 +/- 0.28 97.319% * 97.3220% (0.88 3.36 51.52) = 99.991% kept HA ALA 12 - HN MET 11 5.24 +/- 0.42 2.638% * 0.3199% (0.49 0.02 12.31) = 0.009% HA GLU- 14 - HN MET 11 11.13 +/- 1.34 0.042% * 0.2134% (0.32 0.02 0.02) = 0.000% HA ASP- 44 - HN MET 11 29.31 +/- 4.29 0.000% * 0.5490% (0.84 0.02 0.02) = 0.000% HB THR 77 - HN MET 11 32.37 +/- 5.44 0.000% * 0.4773% (0.73 0.02 0.02) = 0.000% HA ILE 103 - HN MET 11 32.92 +/- 4.05 0.000% * 0.3589% (0.55 0.02 0.02) = 0.000% HA SER 85 - HN MET 11 37.19 +/- 5.31 0.000% * 0.4773% (0.73 0.02 0.02) = 0.000% HA ASP- 86 - HN MET 11 36.22 +/- 4.90 0.000% * 0.2823% (0.43 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 270 (4.31, 8.37, 125.10 ppm): 5 chemical-shift based assignments, quality = 0.528, support = 2.65, residual support = 12.6: O HA ALA 12 - HN ALA 12 2.83 +/- 0.08 37.082% * 78.2101% (0.71 2.29 12.67) = 69.765% kept O HA MET 11 - HN ALA 12 2.59 +/- 0.20 62.774% * 20.0208% (0.12 3.49 12.31) = 30.232% kept HA GLU- 14 - HN ALA 12 7.60 +/- 0.80 0.144% * 0.6941% (0.72 0.02 0.02) = 0.002% HA ASP- 86 - HN ALA 12 35.05 +/- 2.91 0.000% * 0.6941% (0.72 0.02 0.02) = 0.000% HA LEU 104 - HN ALA 12 32.45 +/- 1.98 0.000% * 0.3809% (0.39 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 271 (4.33, 8.24, 114.58 ppm): 3 chemical-shift based assignments, quality = 0.389, support = 0.02, residual support = 0.02: HA PHE 59 - HN SER 13 22.40 +/- 1.18 81.373% * 16.5147% (0.24 0.02 0.02) = 68.314% kept HA TRP 87 - HN SER 13 34.61 +/- 1.99 6.257% * 66.9705% (0.96 0.02 0.02) = 21.302% kept HA LEU 104 - HN SER 13 30.86 +/- 1.34 12.370% * 16.5147% (0.24 0.02 0.02) = 10.385% kept Distance limit 3.75 A violated in 20 structures by 17.87 A, eliminated. Peak unassigned. Peak 272 (3.87, 8.24, 114.58 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 1.92, residual support = 6.03: O QB SER 13 - HN SER 13 2.67 +/- 0.35 99.997% * 94.8824% (0.73 1.92 6.03) = 100.000% kept HB3 SER 37 - HN SER 13 19.40 +/- 2.23 0.001% * 1.3028% (0.96 0.02 0.02) = 0.000% HB THR 39 - HN SER 13 19.61 +/- 1.87 0.001% * 1.0666% (0.78 0.02 0.02) = 0.000% HB THR 118 - HN SER 13 27.84 +/- 0.85 0.000% * 1.0666% (0.78 0.02 0.02) = 0.000% HA ILE 89 - HN SER 13 34.86 +/- 2.20 0.000% * 1.3028% (0.96 0.02 0.02) = 0.000% HB3 SER 82 - HN SER 13 29.50 +/- 2.68 0.000% * 0.3789% (0.28 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 273 (4.43, 8.27, 122.56 ppm): 4 chemical-shift based assignments, quality = 0.616, support = 5.17, residual support = 42.1: O HA GLN 17 - HN VAL 18 2.60 +/- 0.06 99.988% * 98.8270% (0.62 5.17 42.06) = 100.000% kept HA VAL 42 - HN VAL 18 12.41 +/- 0.57 0.009% * 0.4783% (0.77 0.02 0.02) = 0.000% HA THR 46 - HN VAL 18 15.58 +/- 0.81 0.002% * 0.3127% (0.50 0.02 0.02) = 0.000% HA SER 37 - HN VAL 18 19.98 +/- 0.69 0.001% * 0.3820% (0.62 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 274 (4.02, 8.27, 122.56 ppm): 5 chemical-shift based assignments, quality = 0.233, support = 0.0198, residual support = 0.0198: HA1 GLY 16 - HN VAL 18 6.60 +/- 0.08 95.420% * 6.5755% (0.15 0.02 0.02) = 82.936% kept HA VAL 70 - HN VAL 18 11.96 +/- 0.75 2.887% * 29.0304% (0.67 0.02 0.02) = 11.079% kept HA GLN 116 - HN VAL 18 13.60 +/- 0.59 1.285% * 29.0304% (0.67 0.02 0.02) = 4.932% kept HB2 SER 37 - HN VAL 18 17.74 +/- 0.73 0.261% * 24.2482% (0.56 0.02 0.02) = 0.838% HA LYS+ 33 - HN VAL 18 19.48 +/- 0.56 0.147% * 11.1155% (0.26 0.02 0.02) = 0.215% Distance limit 4.32 A violated in 20 structures by 2.23 A, eliminated. Peak unassigned. Peak 275 (4.41, 8.32, 122.30 ppm): 7 chemical-shift based assignments, quality = 0.643, support = 2.11, residual support = 6.77: O HA SER 13 - HN GLU- 14 2.52 +/- 0.21 98.048% * 96.0073% (0.64 2.11 6.77) = 99.981% kept HA GLU- 15 - HN GLU- 14 5.00 +/- 0.38 1.905% * 0.9095% (0.64 0.02 0.50) = 0.018% HA GLN 17 - HN GLU- 14 9.39 +/- 0.74 0.045% * 0.4796% (0.34 0.02 0.02) = 0.000% HA PRO 58 - HN GLU- 14 18.97 +/- 1.12 0.001% * 0.8694% (0.61 0.02 0.02) = 0.000% HA LEU 40 - HN GLU- 14 19.48 +/- 1.14 0.001% * 0.6571% (0.46 0.02 0.02) = 0.000% HA SER 37 - HN GLU- 14 19.54 +/- 1.62 0.001% * 0.4796% (0.34 0.02 0.02) = 0.000% HA THR 46 - HN GLU- 14 26.11 +/- 1.40 0.000% * 0.5976% (0.42 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 276 (7.72, 8.66, 110.73 ppm): 4 chemical-shift based assignments, quality = 0.861, support = 0.0196, residual support = 0.0196: HN ALA 61 - HN GLY 16 12.01 +/- 0.66 77.238% * 30.9392% (0.93 0.02 0.02) = 87.734% kept HN TRP 27 - HN GLY 16 15.11 +/- 0.59 20.885% * 13.5586% (0.41 0.02 0.02) = 10.397% kept HE3 TRP 87 - HN GLY 16 23.69 +/- 0.62 1.360% * 26.3647% (0.79 0.02 0.02) = 1.316% HN ALA 91 - HN GLY 16 27.76 +/- 0.36 0.517% * 29.1375% (0.88 0.02 0.02) = 0.553% Distance limit 4.71 A violated in 20 structures by 6.82 A, eliminated. Peak unassigned. Peak 277 (8.66, 7.69, 115.83 ppm): 3 chemical-shift based assignments, quality = 0.995, support = 3.51, residual support = 10.5: HN GLY 16 - HN GLN 17 2.37 +/- 0.10 99.999% * 99.3959% (1.00 3.51 10.50) = 100.000% kept HN SER 117 - HN GLN 17 19.05 +/- 0.55 0.000% * 0.4457% (0.78 0.02 0.02) = 0.000% HN SER 82 - HN GLN 17 22.29 +/- 0.45 0.000% * 0.1583% (0.28 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 278 (4.42, 8.66, 110.73 ppm): 7 chemical-shift based assignments, quality = 0.281, support = 2.15, residual support = 6.01: O HA GLU- 15 - HN GLY 16 2.56 +/- 0.16 97.967% * 12.1425% (0.19 2.04 5.38) = 87.528% kept HA GLN 17 - HN GLY 16 4.96 +/- 0.07 1.965% * 86.2387% (0.93 2.93 10.50) = 12.472% kept HA SER 13 - HN GLY 16 9.09 +/- 0.57 0.057% * 0.1189% (0.19 0.02 0.02) = 0.000% HA SER 37 - HN GLY 16 14.99 +/- 1.01 0.003% * 0.5887% (0.93 0.02 0.02) = 0.000% HA VAL 42 - HN GLY 16 13.52 +/- 0.41 0.005% * 0.2580% (0.41 0.02 0.02) = 0.000% HA PRO 58 - HN GLY 16 14.74 +/- 0.63 0.003% * 0.0988% (0.16 0.02 0.02) = 0.000% HA THR 46 - HN GLY 16 20.96 +/- 0.57 0.000% * 0.5544% (0.88 0.02 0.02) = 0.000% Distance limit 3.57 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 = 0.723, support = 0.0198, residual support = 0.0198: HA VAL 18 - HN GLY 16 6.93 +/- 0.13 63.332% * 15.5672% (0.79 0.02 0.02) = 89.108% kept HA VAL 70 - HN GLY 16 7.81 +/- 0.99 35.282% * 3.0654% (0.16 0.02 0.02) = 9.775% kept HA LYS+ 33 - HN GLY 16 15.65 +/- 0.96 0.496% * 10.1773% (0.52 0.02 0.02) = 0.456% HA GLU- 29 - HN GLY 16 17.89 +/- 0.79 0.218% * 14.5875% (0.74 0.02 0.02) = 0.287% HA GLN 32 - HN GLY 16 18.34 +/- 0.88 0.186% * 8.0058% (0.41 0.02 0.02) = 0.135% HA GLN 116 - HN GLY 16 16.35 +/- 0.65 0.369% * 3.0654% (0.16 0.02 0.02) = 0.102% HB2 SER 82 - HN GLY 16 23.05 +/- 0.82 0.047% * 17.2044% (0.88 0.02 0.02) = 0.073% HA SER 48 - HN GLY 16 24.92 +/- 1.02 0.031% * 15.5672% (0.79 0.02 0.02) = 0.043% HA ALA 88 - HN GLY 16 28.11 +/- 0.61 0.014% * 9.0717% (0.46 0.02 0.02) = 0.012% HD2 PRO 52 - HN GLY 16 25.68 +/- 0.76 0.025% * 3.6883% (0.19 0.02 0.02) = 0.008% Distance limit 3.75 A violated in 20 structures by 2.65 A, eliminated. Peak unassigned. Peak 280 (4.42, 7.69, 115.83 ppm): 7 chemical-shift based assignments, quality = 0.953, support = 4.86, residual support = 81.5: O HA GLN 17 - HN GLN 17 2.88 +/- 0.01 64.519% * 92.9338% (0.98 4.97 84.41) = 96.557% kept HA GLU- 15 - HN GLN 17 3.23 +/- 0.33 35.402% * 6.0386% (0.20 1.60 0.13) = 3.443% kept HA SER 13 - HN GLN 17 9.50 +/- 0.70 0.061% * 0.0755% (0.20 0.02 0.02) = 0.000% HA VAL 42 - HN GLN 17 13.43 +/- 0.33 0.006% * 0.1638% (0.43 0.02 0.02) = 0.000% HA SER 37 - HN GLN 17 17.00 +/- 0.86 0.002% * 0.3737% (0.98 0.02 0.02) = 0.000% HA PRO 58 - HN GLN 17 12.84 +/- 0.61 0.009% * 0.0627% (0.16 0.02 0.02) = 0.000% HA THR 46 - HN GLN 17 19.46 +/- 0.63 0.001% * 0.3520% (0.92 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 281 (7.45, 6.81, 112.50 ppm): 6 chemical-shift based assignments, quality = 0.692, support = 1.0, residual support = 84.4: O T HE21 GLN 17 - HE22 GLN 17 1.73 +/- 0.00 100.000% * 94.8288% (0.69 1.00 84.41) = 100.000% kept HN ALA 124 - HE22 GLN 17 19.47 +/- 1.01 0.000% * 1.7075% (0.62 0.02 0.02) = 0.000% HN LEU 123 - HE22 GLN 17 19.77 +/- 0.84 0.000% * 1.4050% (0.51 0.02 0.02) = 0.000% T HE21 GLN 17 - HE22 GLN 32 26.00 +/- 2.09 0.000% * 0.7795% (0.28 0.02 0.02) = 0.000% HN ALA 124 - HE22 GLN 32 25.08 +/- 0.83 0.000% * 0.7018% (0.26 0.02 0.02) = 0.000% HN LEU 123 - HE22 GLN 32 25.53 +/- 0.63 0.000% * 0.5774% (0.21 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 282 (6.82, 7.45, 112.50 ppm): 4 chemical-shift based assignments, quality = 0.552, support = 1.0, residual support = 84.4: O HE22 GLN 17 - HE21 GLN 17 1.73 +/- 0.00 100.000% * 97.2317% (0.55 1.00 84.41) = 100.000% kept HE22 GLN 116 - HE21 GLN 17 20.72 +/- 2.40 0.000% * 1.2093% (0.34 0.02 0.02) = 0.000% HD2 HIS 122 - HE21 GLN 17 19.75 +/- 0.66 0.000% * 1.0672% (0.30 0.02 0.02) = 0.000% HE22 GLN 32 - HE21 GLN 17 26.00 +/- 2.09 0.000% * 0.4917% (0.14 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 284 (4.01, 7.69, 115.83 ppm): 7 chemical-shift based assignments, quality = 0.434, support = 0.0198, residual support = 37.5: HA VAL 18 - HN GLN 17 5.36 +/- 0.08 95.426% * 9.4402% (0.38 0.02 42.06) = 89.247% kept HA VAL 70 - HN GLN 17 9.34 +/- 0.90 4.034% * 25.0276% (1.00 0.02 0.02) = 10.001% kept HA GLN 116 - HN GLN 17 15.50 +/- 0.54 0.165% * 25.0276% (1.00 0.02 0.02) = 0.408% HA LYS+ 33 - HN GLN 17 17.26 +/- 0.77 0.089% * 16.7765% (0.67 0.02 0.02) = 0.149% HB2 SER 37 - HN GLN 17 14.96 +/- 0.89 0.219% * 5.9297% (0.24 0.02 0.02) = 0.129% HA GLU- 29 - HN GLN 17 18.83 +/- 0.57 0.052% * 10.8047% (0.43 0.02 0.02) = 0.055% HB2 SER 82 - HN GLN 17 22.87 +/- 0.63 0.016% * 6.9935% (0.28 0.02 0.02) = 0.011% Distance limit 3.50 A violated in 20 structures by 1.82 A, eliminated. Peak unassigned. Peak 288 (5.57, 8.93, 131.32 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 2.0, residual support = 4.0: HA LEU 73 - HN ILE 19 2.58 +/- 0.34 100.000% *100.0000% (0.73 2.00 4.00) = 100.000% kept Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 289 (4.01, 8.93, 131.32 ppm): 7 chemical-shift based assignments, quality = 0.375, support = 4.18, residual support = 16.8: O HA VAL 18 - HN ILE 19 2.19 +/- 0.01 99.990% * 95.6132% (0.38 4.18 16.83) = 100.000% kept HA VAL 70 - HN ILE 19 11.11 +/- 0.42 0.006% * 1.2124% (1.00 0.02 0.02) = 0.000% HA GLN 116 - HN ILE 19 15.24 +/- 0.41 0.001% * 1.2124% (1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HN ILE 19 15.91 +/- 0.45 0.001% * 0.8127% (0.67 0.02 0.02) = 0.000% HA GLU- 29 - HN ILE 19 15.61 +/- 0.38 0.001% * 0.5234% (0.43 0.02 0.02) = 0.000% HB2 SER 37 - HN ILE 19 14.89 +/- 0.60 0.001% * 0.2872% (0.24 0.02 0.02) = 0.000% HB2 SER 82 - HN ILE 19 17.61 +/- 0.59 0.000% * 0.3388% (0.28 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 290 (4.17, 8.93, 131.32 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 5.42, residual support = 120.3: O HA ILE 19 - HN ILE 19 2.93 +/- 0.00 99.974% * 99.1902% (0.73 5.42 120.32) = 100.000% kept HA THR 26 - HN ILE 19 12.42 +/- 0.31 0.018% * 0.1189% (0.24 0.02 0.02) = 0.000% HA CYS 53 - HN ILE 19 16.50 +/- 0.82 0.003% * 0.5017% (1.00 0.02 0.02) = 0.000% HA GLU- 25 - HN ILE 19 15.04 +/- 0.21 0.006% * 0.1892% (0.38 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 291 (4.17, 8.71, 131.46 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 5.1, residual support = 19.9: O HA ILE 19 - HN ALA 20 2.29 +/- 0.05 99.996% * 99.3401% (0.92 5.10 19.94) = 100.000% kept HA GLU- 25 - HN ALA 20 12.84 +/- 0.12 0.003% * 0.2562% (0.61 0.02 0.02) = 0.000% HA CYS 53 - HN ALA 20 17.34 +/- 0.85 0.001% * 0.4038% (0.96 0.02 0.02) = 0.000% Distance limit 3.21 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 = 0.923, support = 3.03, residual support = 11.3: O HA ALA 20 - HN ALA 20 2.89 +/- 0.03 99.962% * 99.8316% (0.92 3.03 11.27) = 100.000% kept HA LEU 71 - HN ALA 20 10.84 +/- 0.49 0.038% * 0.1684% (0.24 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 293 (8.46, 7.93, 121.01 ppm): 8 chemical-shift based assignments, quality = 0.546, support = 2.54, residual support = 2.54: HN LYS+ 74 - HN CYS 21 2.70 +/- 0.25 99.960% * 96.4441% (0.55 2.54 2.54) = 100.000% kept HN THR 46 - HN CYS 21 12.81 +/- 0.52 0.010% * 1.3885% (1.00 0.02 0.02) = 0.000% HN MET 11 - HN CYS 21 20.13 +/- 5.15 0.023% * 0.1879% (0.14 0.02 0.02) = 0.000% HN MET 92 - HN CYS 21 19.59 +/- 2.49 0.001% * 1.2254% (0.88 0.02 0.02) = 0.000% HN THR 46 - HN ILE 119 16.24 +/- 0.39 0.002% * 0.2941% (0.21 0.02 0.02) = 0.000% T HN LYS+ 74 - HN ILE 119 16.30 +/- 0.39 0.003% * 0.1606% (0.12 0.02 0.02) = 0.000% HN MET 92 - HN ILE 119 19.40 +/- 0.47 0.001% * 0.2595% (0.19 0.02 0.02) = 0.000% HN MET 11 - HN ILE 119 29.86 +/- 2.66 0.000% * 0.0398% (0.03 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 294 (4.62, 7.93, 121.01 ppm): 2 chemical-shift based assignments, quality = 0.882, support = 2.86, residual support = 12.4: O HA ALA 20 - HN CYS 21 2.21 +/- 0.01 100.000% * 99.8520% (0.88 2.86 12.35) = 100.000% kept HA ALA 20 - HN ILE 119 18.27 +/- 0.42 0.000% * 0.1480% (0.19 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 295 (4.22, 7.86, 120.86 ppm): 3 chemical-shift based assignments, quality = 0.796, support = 3.84, residual support = 41.0: O HA ASP- 62 - HN ASP- 62 2.80 +/- 0.02 99.983% * 99.1789% (0.80 3.84 41.03) = 100.000% kept HA SER 117 - HN ASP- 62 12.12 +/- 0.44 0.016% * 0.2724% (0.42 0.02 0.02) = 0.000% HB THR 26 - HN ASP- 62 19.67 +/- 0.27 0.001% * 0.5486% (0.84 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 296 (4.37, 7.86, 120.86 ppm): 6 chemical-shift based assignments, quality = 0.28, support = 0.75, residual support = 1.5: HA PHE 59 - HN ASP- 62 3.48 +/- 0.10 99.380% * 82.9670% (0.28 0.75 1.50) = 99.979% kept HA ILE 56 - HN ASP- 62 8.42 +/- 0.10 0.503% * 2.2125% (0.28 0.02 0.02) = 0.014% HA ASP- 113 - HN ASP- 62 11.39 +/- 0.29 0.081% * 6.7808% (0.86 0.02 0.02) = 0.007% HA LEU 123 - HN ASP- 62 13.65 +/- 0.49 0.028% * 1.3486% (0.17 0.02 0.02) = 0.000% HA LYS+ 99 - HN ASP- 62 17.93 +/- 0.35 0.005% * 4.1334% (0.52 0.02 0.02) = 0.000% HA ASN 35 - HN ASP- 62 22.62 +/- 0.41 0.001% * 2.5577% (0.32 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 297 (7.32, 9.10, 120.75 ppm): 4 chemical-shift based assignments, quality = 0.43, support = 2.86, residual support = 15.5: HN THR 23 - HN HIS 22 3.07 +/- 0.05 99.536% * 96.1262% (0.43 2.86 15.46) = 99.992% kept HE3 TRP 27 - HN HIS 22 7.53 +/- 0.12 0.461% * 1.5562% (1.00 0.02 0.02) = 0.007% QE PHE 95 - HN HIS 22 17.59 +/- 0.61 0.003% * 0.7613% (0.49 0.02 0.02) = 0.000% QD PHE 55 - HN HIS 22 23.71 +/- 1.37 0.001% * 1.5562% (1.00 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 298 (4.62, 9.10, 120.75 ppm): 1 chemical-shift based assignment, quality = 0.882, support = 0.02, residual support = 0.217: HA ALA 20 - HN HIS 22 4.91 +/- 0.05 100.000% *100.0000% (0.88 0.02 0.22) = 100.000% kept Distance limit 4.18 A violated in 20 structures by 0.73 A, eliminated. Peak unassigned. Peak 299 (8.11, 7.33, 104.59 ppm): 2 chemical-shift based assignments, quality = 0.43, support = 3.67, residual support = 11.9: T HN THR 26 - HN THR 23 4.31 +/- 0.11 99.989% * 99.6488% (0.43 3.67 11.87) = 100.000% kept HN CYS 53 - HN THR 23 19.85 +/- 0.74 0.011% * 0.3512% (0.28 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 300 (9.10, 7.33, 104.59 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 2.86, residual support = 15.5: T HN HIS 22 - HN THR 23 3.07 +/- 0.05 98.334% * 99.3747% (0.98 2.86 15.46) = 99.989% kept HN ASP- 76 - HN THR 23 6.19 +/- 0.45 1.666% * 0.6253% (0.88 0.02 0.02) = 0.011% Distance limit 3.76 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 = 0.956, support = 7.24, residual support = 35.5: T HN GLU- 25 - HN VAL 24 2.60 +/- 0.10 98.784% * 99.6786% (0.96 7.24 35.45) = 99.999% kept HN ASN 28 - HN VAL 24 5.51 +/- 0.24 1.202% * 0.0390% (0.14 0.02 12.72) = 0.000% HN ASP- 44 - HN VAL 24 11.55 +/- 0.30 0.014% * 0.2825% (0.98 0.02 0.02) = 0.000% Distance limit 3.87 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 = 0.995, support = 7.24, residual support = 35.5: T HN VAL 24 - HN GLU- 25 2.60 +/- 0.10 100.000% *100.0000% (1.00 7.24 35.45) = 100.000% kept Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 303 (8.12, 8.78, 120.28 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 4.95, residual support = 19.4: T HN THR 26 - HN GLU- 25 3.05 +/- 0.03 100.000% *100.0000% (0.92 4.95 19.44) = 100.000% kept Distance limit 3.75 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 = 0.956, support = 4.95, residual support = 19.4: T HN GLU- 25 - HN THR 26 3.05 +/- 0.03 82.296% * 99.5304% (0.96 4.95 19.44) = 99.988% kept HN ASN 28 - HN THR 26 3.95 +/- 0.11 17.694% * 0.0570% (0.14 0.02 0.13) = 0.012% HN ASP- 44 - HN THR 26 13.67 +/- 0.23 0.010% * 0.4126% (0.98 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 305 (7.74, 8.12, 116.43 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.41, residual support = 18.1: HN TRP 27 - HN THR 26 2.41 +/- 0.08 99.996% * 99.0066% (0.98 3.41 18.11) = 100.000% kept HN THR 39 - HN THR 26 15.55 +/- 0.34 0.001% * 0.2225% (0.38 0.02 0.02) = 0.000% HD1 TRP 87 - HN THR 26 15.57 +/- 0.38 0.001% * 0.1925% (0.32 0.02 0.02) = 0.000% HN ALA 61 - HN THR 26 18.77 +/- 0.25 0.000% * 0.2547% (0.43 0.02 0.02) = 0.000% HN ALA 91 - HN THR 26 20.54 +/- 0.98 0.000% * 0.3238% (0.55 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 306 (7.34, 8.12, 116.43 ppm): 7 chemical-shift based assignments, quality = 0.888, support = 3.57, residual support = 11.3: HN THR 23 - HN THR 26 4.31 +/- 0.11 56.859% * 92.3025% (0.92 3.67 11.87) = 95.385% kept HD2 HIS 22 - HN THR 26 4.57 +/- 0.12 40.082% * 6.3266% (0.16 1.41 0.24) = 4.609% kept HE3 TRP 27 - HN THR 26 7.03 +/- 0.11 3.042% * 0.1077% (0.20 0.02 18.11) = 0.006% QE PHE 95 - HN THR 26 18.51 +/- 0.55 0.009% * 0.4804% (0.88 0.02 0.02) = 0.000% HN LEU 67 - HN THR 26 21.48 +/- 0.52 0.004% * 0.4547% (0.84 0.02 0.02) = 0.000% HD1 TRP 49 - HN THR 26 23.10 +/- 0.91 0.002% * 0.1767% (0.32 0.02 0.02) = 0.000% QD PHE 55 - HN THR 26 25.34 +/- 1.35 0.001% * 0.1514% (0.28 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 307 (7.32, 7.73, 123.24 ppm): 8 chemical-shift based assignments, quality = 0.815, support = 4.4, residual support = 61.4: HE3 TRP 27 - HN TRP 27 4.83 +/- 0.14 36.917% * 78.0387% (1.00 4.98 89.58) = 68.185% kept HN THR 23 - HN TRP 27 4.41 +/- 0.21 62.802% * 21.4042% (0.43 3.16 0.99) = 31.815% kept QE PHE 95 - HN TRP 27 16.89 +/- 0.57 0.020% * 0.1533% (0.49 0.02 0.02) = 0.000% QE PHE 95 - HN ALA 91 11.51 +/- 0.40 0.201% * 0.0151% (0.05 0.02 0.02) = 0.000% QD PHE 55 - HN ALA 91 16.39 +/- 1.35 0.028% * 0.0309% (0.10 0.02 0.02) = 0.000% QD PHE 55 - HN TRP 27 24.06 +/- 1.32 0.002% * 0.3135% (1.00 0.02 0.02) = 0.000% HE3 TRP 27 - HN ALA 91 16.84 +/- 0.53 0.021% * 0.0309% (0.10 0.02 0.02) = 0.000% HN THR 23 - HN ALA 91 19.09 +/- 0.99 0.010% * 0.0134% (0.04 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 308 (8.12, 7.73, 123.24 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 3.41, residual support = 18.1: T HN THR 26 - HN TRP 27 2.41 +/- 0.08 100.000% * 99.9421% (0.92 3.41 18.11) = 100.000% kept T HN THR 26 - HN ALA 91 20.54 +/- 0.98 0.000% * 0.0579% (0.09 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 309 (8.62, 7.73, 123.24 ppm): 6 chemical-shift based assignments, quality = 0.0871, support = 6.4, residual support = 35.4: T HN GLN 90 - HN ALA 91 2.12 +/- 0.31 99.995% * 92.5580% (0.09 6.40 35.41) = 100.000% kept HN ILE 103 - HN TRP 27 16.45 +/- 0.81 0.001% * 3.3221% (1.00 0.02 0.02) = 0.000% T HN GLN 90 - HN TRP 27 18.08 +/- 1.15 0.000% * 2.9317% (0.88 0.02 0.02) = 0.000% HN GLY 109 - HN ALA 91 12.09 +/- 1.19 0.003% * 0.0773% (0.02 0.02 0.02) = 0.000% HN ILE 103 - HN ALA 91 16.71 +/- 1.39 0.000% * 0.3278% (0.10 0.02 0.02) = 0.000% HN GLY 109 - HN TRP 27 23.39 +/- 0.75 0.000% * 0.7832% (0.24 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 310 (8.80, 7.73, 123.24 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 4.86, residual support = 32.9: T HN ASN 28 - HN TRP 27 2.75 +/- 0.03 99.998% * 99.8684% (0.98 4.86 32.85) = 100.000% kept HN ASN 69 - HN TRP 27 19.66 +/- 0.40 0.001% * 0.0829% (0.20 0.02 0.02) = 0.000% T HN ASN 28 - HN ALA 91 19.05 +/- 0.79 0.001% * 0.0405% (0.10 0.02 0.02) = 0.000% HN ASN 69 - HN ALA 91 29.33 +/- 0.62 0.000% * 0.0082% (0.02 0.02 0.02) = 0.000% Distance limit 3.75 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 = 0.546, support = 1.61, residual support = 89.6: O HD1 TRP 27 - HE1 TRP 27 2.64 +/- 0.00 99.673% * 94.6589% (0.55 1.61 89.58) = 99.993% kept HE21 GLN 30 - HE1 TRP 27 8.51 +/- 1.72 0.324% * 2.1091% (0.98 0.02 0.02) = 0.007% QD PHE 59 - HE1 TRP 27 14.91 +/- 0.21 0.003% * 1.1750% (0.55 0.02 0.02) = 0.000% HH2 TRP 49 - HE1 TRP 27 25.26 +/- 0.91 0.000% * 2.0570% (0.96 0.02 0.02) = 0.000% Distance limit 3.62 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 = 0.164, support = 1.08, residual support = 89.6: O HZ2 TRP 27 - HE1 TRP 27 2.85 +/- 0.00 99.996% * 97.8118% (0.16 1.08 89.58) = 100.000% kept HZ PHE 72 - HE1 TRP 27 15.24 +/- 0.36 0.004% * 2.1882% (0.20 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 313 (8.30, 8.80, 115.33 ppm): 3 chemical-shift based assignments, quality = 0.938, support = 4.59, residual support = 23.2: T HN GLU- 29 - HN ASN 28 2.71 +/- 0.12 87.072% * 73.5404% (0.96 4.69 24.33) = 94.980% kept HN GLN 30 - HN ASN 28 3.75 +/- 0.10 12.908% * 26.2216% (0.61 2.64 1.53) = 5.020% kept HN ASP- 86 - HN ASN 28 11.12 +/- 0.47 0.020% * 0.2380% (0.73 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 314 (7.74, 8.80, 115.33 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 4.86, residual support = 32.9: HN TRP 27 - HN ASN 28 2.75 +/- 0.03 99.983% * 99.3020% (0.98 4.86 32.85) = 100.000% kept HD1 TRP 87 - HN ASN 28 13.13 +/- 0.45 0.009% * 0.1352% (0.32 0.02 0.02) = 0.000% HN THR 39 - HN ASN 28 13.61 +/- 0.23 0.007% * 0.1563% (0.38 0.02 0.02) = 0.000% HN ALA 91 - HN ASN 28 19.05 +/- 0.79 0.001% * 0.2275% (0.55 0.02 0.02) = 0.000% HN ALA 61 - HN ASN 28 19.25 +/- 0.26 0.001% * 0.1789% (0.43 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 315 (7.17, 8.80, 115.33 ppm): 2 chemical-shift based assignments, quality = 0.546, support = 0.02, residual support = 1.53: HE21 GLN 30 - HN ASN 28 8.14 +/- 1.10 99.934% * 39.5321% (0.55 0.02 1.53) = 99.899% kept HH2 TRP 49 - HN ASN 28 28.49 +/- 0.89 0.066% * 60.4679% (0.84 0.02 0.02) = 0.101% Distance limit 4.36 A violated in 20 structures by 3.78 A, eliminated. Peak unassigned. Peak 316 (6.96, 8.80, 115.33 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 4.76, residual support = 94.3: HD22 ASN 28 - HN ASN 28 4.47 +/- 0.25 100.000% *100.0000% (0.84 4.76 94.33) = 100.000% kept Distance limit 5.17 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 = 0.956, support = 2.31, residual support = 94.3: O HD22 ASN 28 - HD21 ASN 28 1.73 +/- 0.00 100.000% * 99.8513% (0.96 2.31 94.33) = 100.000% kept QE PHE 72 - HD21 ASN 28 18.72 +/- 0.35 0.000% * 0.1487% (0.16 0.02 0.02) = 0.000% Distance limit 2.59 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 = 0.995, support = 1.4, residual support = 4.45: HA GLU- 25 - HD21 ASN 28 3.31 +/- 0.68 99.265% * 97.6953% (1.00 1.40 4.45) = 99.997% kept HA SER 82 - HD21 ASN 28 8.48 +/- 0.66 0.726% * 0.3890% (0.28 0.02 0.02) = 0.003% HA ILE 19 - HD21 ASN 28 16.92 +/- 0.44 0.008% * 1.2347% (0.88 0.02 0.02) = 0.000% HA CYS 53 - HD21 ASN 28 24.97 +/- 0.74 0.001% * 0.6810% (0.49 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 319 (4.14, 8.80, 115.33 ppm): 6 chemical-shift based assignments, quality = 0.655, support = 4.92, residual support = 90.5: O HA ASN 28 - HN ASN 28 2.76 +/- 0.03 89.461% * 72.5422% (0.67 4.99 94.33) = 95.969% kept HA THR 26 - HN ASN 28 3.95 +/- 0.08 10.514% * 25.9216% (0.38 3.17 0.13) = 4.030% kept HA ALA 34 - HN ASN 28 11.73 +/- 0.20 0.015% * 0.4021% (0.92 0.02 0.02) = 0.000% HA1 GLY 101 - HN ASN 28 14.53 +/- 2.47 0.009% * 0.4334% (1.00 0.02 0.02) = 0.000% HA LEU 115 - HN ASN 28 22.82 +/- 0.26 0.000% * 0.3163% (0.73 0.02 0.02) = 0.000% HA GLU- 114 - HN ASN 28 27.36 +/- 0.32 0.000% * 0.3844% (0.88 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 320 (4.50, 7.73, 123.24 ppm): 8 chemical-shift based assignments, quality = 0.896, support = 4.96, residual support = 87.3: O HA TRP 27 - HN TRP 27 2.74 +/- 0.01 59.234% * 94.9007% (0.92 5.00 89.58) = 96.875% kept O HA ALA 91 - HN ALA 91 2.91 +/- 0.02 40.761% * 4.4493% (0.06 3.62 16.16) = 3.125% kept HA ALA 91 - HN TRP 27 19.73 +/- 2.55 0.001% * 0.2492% (0.61 0.02 0.02) = 0.000% HA VAL 107 - HN ALA 91 15.27 +/- 1.34 0.002% * 0.0152% (0.04 0.02 0.02) = 0.000% HA VAL 107 - HN TRP 27 22.45 +/- 0.23 0.000% * 0.1542% (0.38 0.02 0.02) = 0.000% HA PRO 52 - HN ALA 91 16.07 +/- 1.03 0.002% * 0.0174% (0.04 0.02 0.02) = 0.000% HA TRP 27 - HN ALA 91 19.18 +/- 0.62 0.001% * 0.0374% (0.09 0.02 0.02) = 0.000% HA PRO 52 - HN TRP 27 25.46 +/- 0.57 0.000% * 0.1765% (0.43 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 321 (4.22, 7.73, 123.24 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 3.41, residual support = 18.1: HB THR 26 - HN TRP 27 2.94 +/- 0.05 99.998% * 99.0241% (0.98 3.41 18.11) = 100.000% kept HA ASP- 62 - HN TRP 27 21.25 +/- 0.25 0.001% * 0.5474% (0.92 0.02 0.02) = 0.000% HA SER 117 - HN TRP 27 25.90 +/- 0.26 0.000% * 0.2886% (0.49 0.02 0.02) = 0.000% HB THR 26 - HN ALA 91 21.54 +/- 0.90 0.001% * 0.0573% (0.10 0.02 0.02) = 0.000% HA ASP- 62 - HN ALA 91 24.53 +/- 0.41 0.000% * 0.0540% (0.09 0.02 0.02) = 0.000% HA SER 117 - HN ALA 91 24.08 +/- 1.29 0.000% * 0.0285% (0.05 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 322 (4.77, 8.12, 116.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 323 (4.20, 8.12, 116.43 ppm): 2 chemical-shift based assignments, quality = 0.277, support = 0.0199, residual support = 19.4: O HA GLU- 25 - HN THR 26 3.64 +/- 0.00 99.912% * 21.8403% (0.28 0.02 19.44) = 99.687% kept HA SER 82 - HN THR 26 11.84 +/- 0.47 0.088% * 78.1597% (1.00 0.02 0.02) = 0.313% Distance limit 3.27 A violated in 20 structures by 0.38 A, eliminated. Peak unassigned. Peak 324 (4.82, 8.78, 120.28 ppm): 4 chemical-shift based assignments, quality = 0.399, support = 2.28, residual support = 5.62: HB THR 23 - HN GLU- 25 2.67 +/- 0.06 95.687% * 11.3183% (0.24 1.88 5.62) = 77.377% kept HA THR 23 - HN GLU- 25 4.63 +/- 0.09 3.596% * 88.0133% (0.96 3.61 5.62) = 22.611% kept HA LEU 80 - HN GLU- 25 6.17 +/- 0.41 0.702% * 0.2188% (0.43 0.02 0.02) = 0.011% HA ASP- 78 - HN GLU- 25 11.64 +/- 0.62 0.015% * 0.4496% (0.88 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 325 (4.19, 8.78, 120.28 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 5.87, residual support = 122.7: O HA GLU- 25 - HN GLU- 25 2.69 +/- 0.01 99.936% * 99.4594% (0.73 5.87 122.69) = 100.000% kept HA SER 82 - HN GLU- 25 9.46 +/- 0.52 0.056% * 0.3654% (0.78 0.02 0.02) = 0.000% HA ILE 19 - HN GLU- 25 12.89 +/- 0.16 0.008% * 0.1752% (0.38 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 326 (4.83, 9.21, 123.27 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 4.0, residual support = 15.6: O HA THR 23 - HN VAL 24 3.08 +/- 0.06 99.868% * 99.0611% (0.49 4.00 15.59) = 99.999% kept HA ASP- 78 - HN VAL 24 9.42 +/- 0.55 0.132% * 0.9389% (0.92 0.02 0.02) = 0.001% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 327 (4.80, 7.33, 104.59 ppm): 4 chemical-shift based assignments, quality = 0.387, support = 3.01, residual support = 10.0: O HA THR 23 - HN THR 23 2.23 +/- 0.00 96.125% * 27.7292% (0.32 3.05 10.03) = 90.756% kept O HB THR 23 - HN THR 23 3.82 +/- 0.05 3.807% * 71.3102% (1.00 2.56 10.03) = 9.243% kept HA LEU 80 - HN THR 23 7.55 +/- 0.48 0.068% * 0.4935% (0.88 0.02 0.02) = 0.001% HA ASP- 105 - HN THR 23 22.43 +/- 0.24 0.000% * 0.4671% (0.84 0.02 0.02) = 0.000% Distance limit 4.02 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 = 0.487, support = 1.07, residual support = 2.0: HA ALA 20 - HN THR 23 4.08 +/- 0.08 99.916% * 97.5080% (0.49 1.07 2.00) = 99.998% kept HA LEU 71 - HN THR 23 13.30 +/- 0.26 0.084% * 2.4920% (0.67 0.02 0.02) = 0.002% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 329 (4.22, 7.33, 104.59 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 2.8, residual support = 11.9: HB THR 26 - HN THR 23 3.90 +/- 0.03 99.992% * 98.9826% (0.98 2.80 11.87) = 100.000% kept HA ASP- 62 - HN THR 23 19.18 +/- 0.28 0.007% * 0.6661% (0.92 0.02 0.02) = 0.000% HA SER 117 - HN THR 23 25.77 +/- 0.40 0.001% * 0.3512% (0.49 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 330 (7.61, 6.97, 111.81 ppm): 3 chemical-shift based assignments, quality = 0.956, support = 2.31, residual support = 94.3: O HD21 ASN 28 - HD22 ASN 28 1.73 +/- 0.00 99.997% * 98.9447% (0.96 2.31 94.33) = 100.000% kept HZ2 TRP 87 - HD22 ASN 28 10.26 +/- 0.87 0.003% * 0.8780% (0.98 0.02 0.02) = 0.000% QE PHE 60 - HD22 ASN 28 15.26 +/- 0.44 0.000% * 0.1773% (0.20 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 331 (8.79, 8.29, 121.00 ppm): 3 chemical-shift based assignments, quality = 0.546, support = 4.69, residual support = 24.3: T HN ASN 28 - HN GLU- 29 2.71 +/- 0.12 99.411% * 99.2005% (0.55 4.69 24.33) = 99.998% kept HN GLU- 25 - HN GLU- 29 6.40 +/- 0.14 0.585% * 0.3768% (0.49 0.02 0.02) = 0.002% HN ASP- 44 - HN GLU- 29 14.82 +/- 0.30 0.004% * 0.4227% (0.55 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 332 (7.84, 8.31, 118.54 ppm): 4 chemical-shift based assignments, quality = 0.487, support = 6.27, residual support = 44.2: T HN LEU 31 - HN GLN 30 2.70 +/- 0.12 99.998% * 99.0052% (0.49 6.27 44.19) = 100.000% kept HN ALA 88 - HN GLN 30 16.99 +/- 0.52 0.002% * 0.1529% (0.24 0.02 0.02) = 0.000% HN ASP- 62 - HN GLN 30 20.80 +/- 0.33 0.000% * 0.2434% (0.38 0.02 0.02) = 0.000% T HN PHE 55 - HN GLN 30 27.28 +/- 0.37 0.000% * 0.5986% (0.92 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 334 (7.85, 8.06, 119.69 ppm): 4 chemical-shift based assignments, quality = 0.956, support = 5.66, residual support = 45.2: T HN LEU 31 - HN GLN 32 2.78 +/- 0.02 99.999% * 99.3804% (0.96 5.66 45.16) = 100.000% kept HN ASP- 62 - HN GLN 32 22.48 +/- 0.37 0.000% * 0.3241% (0.88 0.02 0.02) = 0.000% HN ARG+ 54 - HN GLN 32 28.44 +/- 0.38 0.000% * 0.1378% (0.38 0.02 0.02) = 0.000% T HN PHE 55 - HN GLN 32 29.11 +/- 0.32 0.000% * 0.1577% (0.43 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 335 (6.81, 7.57, 112.27 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 1.0, residual support = 40.1: O T HE22 GLN 32 - HE21 GLN 32 1.73 +/- 0.00 100.000% * 96.0273% (0.73 1.00 40.13) = 100.000% kept T HE22 GLN 17 - HE21 GLN 32 25.65 +/- 1.95 0.000% * 2.5285% (0.96 0.02 0.02) = 0.000% T HE22 GLN 90 - HE21 GLN 32 27.07 +/- 2.32 0.000% * 1.4443% (0.55 0.02 0.02) = 0.000% Distance limit 2.84 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 = 0.667, support = 1.0, residual support = 40.1: O T HE21 GLN 32 - HE22 GLN 32 1.73 +/- 0.00 99.997% * 88.4739% (0.67 1.00 40.13) = 100.000% kept HN ALA 84 - HE22 GLN 90 11.25 +/- 1.32 0.002% * 0.9666% (0.36 0.02 0.02) = 0.000% HN ALA 84 - HE22 GLN 32 17.97 +/- 0.99 0.000% * 2.6005% (0.98 0.02 0.02) = 0.000% HN LEU 63 - HE22 GLN 17 13.00 +/- 1.12 0.001% * 0.0738% (0.03 0.02 0.02) = 0.000% HN LYS+ 111 - HE22 GLN 90 22.87 +/- 1.28 0.000% * 0.9666% (0.36 0.02 0.02) = 0.000% HN ILE 56 - HE22 GLN 90 22.12 +/- 1.42 0.000% * 0.4800% (0.18 0.02 0.02) = 0.000% T HE21 GLN 32 - HE22 GLN 90 27.07 +/- 2.32 0.000% * 0.6577% (0.25 0.02 0.02) = 0.000% HN LYS+ 111 - HE22 GLN 32 33.74 +/- 1.04 0.000% * 2.6005% (0.98 0.02 0.02) = 0.000% HN LEU 63 - HE22 GLN 32 28.01 +/- 0.52 0.000% * 0.8613% (0.32 0.02 0.02) = 0.000% HN ILE 56 - HE22 GLN 17 20.90 +/- 1.22 0.000% * 0.1106% (0.04 0.02 0.02) = 0.000% HN ALA 84 - HE22 GLN 17 24.24 +/- 1.11 0.000% * 0.2228% (0.08 0.02 0.02) = 0.000% HN ILE 56 - HE22 GLN 32 33.16 +/- 0.65 0.000% * 1.2913% (0.49 0.02 0.02) = 0.000% HN LYS+ 111 - HE22 GLN 17 25.13 +/- 1.16 0.000% * 0.2228% (0.08 0.02 0.02) = 0.000% HN LEU 63 - HE22 GLN 90 28.09 +/- 1.14 0.000% * 0.3201% (0.12 0.02 0.02) = 0.000% T HE21 GLN 32 - HE22 GLN 17 25.65 +/- 1.95 0.000% * 0.1516% (0.06 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 338 (7.75, 8.36, 120.50 ppm): 4 chemical-shift based assignments, quality = 0.783, support = 5.08, residual support = 41.4: HN GLU- 36 - HN ASN 35 2.50 +/- 0.06 97.232% * 98.8238% (0.78 5.08 41.36) = 99.987% kept HN THR 39 - HN ASN 35 4.55 +/- 0.03 2.726% * 0.4589% (0.92 0.02 0.02) = 0.013% HN LYS+ 102 - HN ASN 35 10.14 +/- 1.55 0.040% * 0.2420% (0.49 0.02 0.02) = 0.000% HD1 TRP 87 - HN ASN 35 16.48 +/- 0.30 0.001% * 0.4753% (0.96 0.02 0.02) = 0.000% Distance limit 3.60 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 = 0.98, support = 2.0, residual support = 48.4: O T HD22 ASN 35 - HD21 ASN 35 1.73 +/- 0.00 100.000% *100.0000% (0.98 2.00 48.37) = 100.000% kept Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 340 (4.38, 8.36, 120.50 ppm): 6 chemical-shift based assignments, quality = 0.956, support = 4.14, residual support = 48.4: O HA ASN 35 - HN ASN 35 2.81 +/- 0.01 99.379% * 98.3933% (0.96 4.14 48.37) = 99.998% kept HA LYS+ 99 - HN ASN 35 7.11 +/- 0.38 0.402% * 0.3889% (0.78 0.02 0.02) = 0.002% HA LEU 40 - HN ASN 35 7.86 +/- 0.32 0.216% * 0.0983% (0.20 0.02 0.02) = 0.000% HA LEU 123 - HN ASN 35 16.18 +/- 0.62 0.003% * 0.4944% (1.00 0.02 0.02) = 0.000% HA ILE 56 - HN ASN 35 26.33 +/- 0.57 0.000% * 0.4870% (0.98 0.02 0.02) = 0.000% HA ASP- 113 - HN ASN 35 27.86 +/- 0.42 0.000% * 0.1381% (0.28 0.02 0.02) = 0.000% Distance limit 3.82 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 = 0.783, support = 2.5, residual support = 152.3: O HE21 GLN 30 - HE22 GLN 30 1.73 +/- 0.00 99.977% * 97.5575% (0.78 2.50 152.31) = 100.000% kept HD1 TRP 27 - HE22 GLN 30 7.60 +/- 0.73 0.022% * 0.9783% (0.98 0.02 0.02) = 0.000% QD PHE 59 - HE22 GLN 30 14.49 +/- 0.79 0.000% * 0.9783% (0.98 0.02 0.02) = 0.000% HH2 TRP 49 - HE22 GLN 30 28.65 +/- 1.25 0.000% * 0.4858% (0.49 0.02 0.02) = 0.000% Distance limit 3.18 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 = 0.835, support = 2.5, residual support = 152.3: O T HE22 GLN 30 - HE21 GLN 30 1.73 +/- 0.00 100.000% * 99.4656% (0.84 2.50 152.31) = 100.000% kept HD22 ASN 69 - HE21 GLN 30 14.06 +/- 1.28 0.000% * 0.3096% (0.32 0.02 0.02) = 0.000% HN TRP 49 - HE21 GLN 30 24.26 +/- 1.47 0.000% * 0.2248% (0.24 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 344 (4.46, 8.31, 118.54 ppm): 3 chemical-shift based assignments, quality = 0.918, support = 0.02, residual support = 0.02: HA GLN 90 - HN GLN 30 19.74 +/- 1.58 76.321% * 35.7090% (0.92 0.02 0.02) = 77.311% kept HA ALA 110 - HN GLN 30 26.25 +/- 0.84 14.888% * 38.4902% (1.00 0.02 0.02) = 16.256% kept HA PHE 55 - HN GLN 30 28.52 +/- 0.42 8.791% * 25.8008% (0.67 0.02 0.02) = 6.434% kept Distance limit 4.57 A violated in 20 structures by 14.25 A, eliminated. Peak unassigned. Peak 346 (8.09, 7.95, 120.58 ppm): 3 chemical-shift based assignments, quality = 0.783, support = 3.75, residual support = 39.5: HN ALA 34 - HN LYS+ 33 2.54 +/- 0.06 99.999% * 98.7187% (0.78 3.75 39.52) = 100.000% kept HN LEU 80 - HN LYS+ 33 16.45 +/- 0.40 0.001% * 0.6214% (0.92 0.02 0.02) = 0.000% HN CYS 53 - HN LYS+ 33 28.31 +/- 0.54 0.000% * 0.6599% (0.98 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 347 (7.36, 6.53, 110.12 ppm): 4 chemical-shift based assignments, quality = 0.487, support = 2.0, residual support = 48.4: O HD21 ASN 35 - HD22 ASN 35 1.73 +/- 0.00 100.000% * 95.2306% (0.49 2.00 48.37) = 100.000% kept HD2 HIS 22 - HD22 ASN 35 18.05 +/- 0.72 0.000% * 1.9467% (0.99 0.02 0.02) = 0.000% HN LEU 67 - HD22 ASN 35 22.90 +/- 0.68 0.000% * 0.9523% (0.49 0.02 0.02) = 0.000% HD1 TRP 49 - HD22 ASN 35 31.03 +/- 1.17 0.000% * 1.8704% (0.96 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 348 (8.36, 7.76, 119.36 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.08, residual support = 41.4: T HN ASN 35 - HN GLU- 36 2.50 +/- 0.06 100.000% * 99.8495% (0.98 5.08 41.36) = 100.000% kept HN ALA 12 - HN GLU- 36 24.77 +/- 2.74 0.000% * 0.1505% (0.38 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 349 (7.74, 7.91, 112.05 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 1.51, residual support = 3.69: HN THR 39 - HN SER 37 3.40 +/- 0.07 99.975% * 92.5499% (0.38 1.51 3.69) = 99.999% kept HN TRP 27 - HN SER 37 13.96 +/- 0.19 0.021% * 3.2022% (0.98 0.02 0.02) = 0.001% HD1 TRP 87 - HN SER 37 19.77 +/- 0.31 0.003% * 1.0606% (0.32 0.02 0.02) = 0.000% HN ALA 61 - HN SER 37 21.86 +/- 0.37 0.001% * 1.4033% (0.43 0.02 0.02) = 0.000% HN ALA 91 - HN SER 37 27.80 +/- 0.40 0.000% * 1.7840% (0.55 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 350 (7.74, 7.88, 117.58 ppm): 5 chemical-shift based assignments, quality = 0.882, support = 5.32, residual support = 22.0: HN THR 39 - HN LYS+ 38 2.73 +/- 0.09 83.943% * 99.2409% (0.88 5.32 22.04) = 99.977% kept HN GLU- 36 - HN LYS+ 38 3.61 +/- 0.10 16.053% * 0.1176% (0.28 0.02 0.24) = 0.023% HN TRP 27 - HN LYS+ 38 15.39 +/- 0.24 0.003% * 0.2310% (0.55 0.02 0.02) = 0.000% HD1 TRP 87 - HN LYS+ 38 19.52 +/- 0.38 0.001% * 0.3533% (0.84 0.02 0.02) = 0.000% HN ALA 91 - HN LYS+ 38 27.67 +/- 0.51 0.000% * 0.0572% (0.14 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 351 (4.40, 7.76, 119.36 ppm): 7 chemical-shift based assignments, quality = 0.97, support = 0.0194, residual support = 0.0194: HA LEU 40 - HN GLU- 36 9.47 +/- 0.31 94.446% * 23.6761% (1.00 0.02 0.02) = 97.046% kept HA GLU- 15 - HN GLU- 36 18.65 +/- 0.97 1.724% * 20.8941% (0.88 0.02 0.02) = 1.563% HA LEU 123 - HN GLU- 36 17.17 +/- 0.62 2.745% * 5.5816% (0.24 0.02 0.02) = 0.665% HA SER 13 - HN GLU- 36 23.18 +/- 1.49 0.476% * 20.8941% (0.88 0.02 0.02) = 0.432% HA PRO 58 - HN GLU- 36 25.50 +/- 0.38 0.251% * 21.8558% (0.92 0.02 0.02) = 0.238% HA THR 46 - HN GLU- 36 25.90 +/- 0.30 0.229% * 3.8941% (0.16 0.02 0.02) = 0.039% HA ILE 56 - HN GLU- 36 28.54 +/- 0.51 0.129% * 3.2042% (0.14 0.02 0.02) = 0.018% Distance limit 4.56 A violated in 20 structures by 4.91 A, eliminated. Peak unassigned. Peak 352 (4.08, 7.76, 119.36 ppm): 3 chemical-shift based assignments, quality = 0.43, support = 5.09, residual support = 68.8: O HA GLU- 36 - HN GLU- 36 2.85 +/- 0.01 99.999% * 99.3565% (0.43 5.09 68.76) = 100.000% kept HA LYS+ 66 - HN GLU- 36 23.38 +/- 0.65 0.000% * 0.3906% (0.43 0.02 0.02) = 0.000% HA LYS+ 81 - HN GLU- 36 21.76 +/- 0.39 0.001% * 0.2528% (0.28 0.02 0.02) = 0.000% Distance limit 3.65 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 = 0.923, support = 3.07, residual support = 24.2: O HA SER 37 - HN SER 37 2.88 +/- 0.02 99.851% * 97.4521% (0.92 3.07 24.16) = 100.000% kept HA LEU 40 - HN SER 37 8.66 +/- 0.15 0.136% * 0.1621% (0.24 0.02 0.02) = 0.000% HA GLN 17 - HN SER 37 18.53 +/- 0.71 0.001% * 0.6346% (0.92 0.02 0.02) = 0.000% HA GLU- 15 - HN SER 37 16.84 +/- 1.03 0.003% * 0.3346% (0.49 0.02 0.02) = 0.000% HA VAL 42 - HN SER 37 14.13 +/- 0.19 0.007% * 0.1131% (0.16 0.02 0.02) = 0.000% HA SER 13 - HN SER 37 21.24 +/- 1.55 0.001% * 0.3346% (0.49 0.02 0.02) = 0.000% HA THR 46 - HN SER 37 25.92 +/- 0.27 0.000% * 0.6738% (0.98 0.02 0.02) = 0.000% HA PRO 58 - HN SER 37 24.62 +/- 0.35 0.000% * 0.2953% (0.43 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 354 (4.08, 7.91, 112.05 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 0.02, residual support = 0.02: HA LYS+ 66 - HN SER 37 21.54 +/- 0.67 100.000% *100.0000% (0.92 0.02 0.02) = 100.000% kept Distance limit 3.86 A violated in 20 structures by 17.68 A, eliminated. Peak unassigned. Peak 355 (4.41, 7.88, 117.58 ppm): 7 chemical-shift based assignments, quality = 0.487, support = 4.35, residual support = 4.35: O HA SER 37 - HN LYS+ 38 3.27 +/- 0.06 99.291% * 95.9369% (0.49 4.36 4.35) = 99.995% kept HA LEU 40 - HN LYS+ 38 7.49 +/- 0.11 0.699% * 0.6037% (0.67 0.02 0.02) = 0.004% HA GLU- 15 - HN LYS+ 38 17.61 +/- 1.09 0.005% * 0.8355% (0.92 0.02 0.02) = 0.000% HA GLN 17 - HN LYS+ 38 18.86 +/- 0.76 0.003% * 0.4406% (0.49 0.02 0.02) = 0.000% HA SER 13 - HN LYS+ 38 22.17 +/- 1.57 0.001% * 0.8355% (0.92 0.02 0.02) = 0.000% HA PRO 58 - HN LYS+ 38 24.47 +/- 0.34 0.001% * 0.7988% (0.88 0.02 0.02) = 0.000% HA THR 46 - HN LYS+ 38 25.86 +/- 0.30 0.000% * 0.5490% (0.61 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 356 (4.09, 7.88, 117.58 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 0.237, residual support = 0.237: HA GLU- 36 - HN LYS+ 38 3.69 +/- 0.06 99.967% * 91.7786% (0.92 0.24 0.24) = 99.999% kept HA ALA 124 - HN LYS+ 38 14.41 +/- 1.08 0.032% * 1.6592% (0.20 0.02 0.02) = 0.001% HA LYS+ 81 - HN LYS+ 38 23.28 +/- 0.40 0.002% * 6.5622% (0.78 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 357 (4.27, 7.75, 114.55 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.33, residual support = 28.5: O HA THR 39 - HN THR 39 2.85 +/- 0.01 99.983% * 97.6226% (1.00 3.33 28.52) = 100.000% kept HA ILE 103 - HN THR 39 12.78 +/- 0.46 0.013% * 0.2856% (0.49 0.02 0.02) = 0.000% HA ASP- 44 - HN THR 39 17.51 +/- 0.21 0.002% * 0.1383% (0.24 0.02 0.02) = 0.000% HA GLU- 79 - HN THR 39 22.86 +/- 0.55 0.000% * 0.5751% (0.98 0.02 0.02) = 0.000% HA ALA 57 - HN THR 39 21.41 +/- 0.36 0.001% * 0.3204% (0.55 0.02 0.02) = 0.000% HA SER 85 - HN THR 39 22.24 +/- 0.43 0.000% * 0.1905% (0.32 0.02 0.02) = 0.000% HA MET 11 - HN THR 39 23.32 +/- 3.34 0.001% * 0.1161% (0.20 0.02 0.02) = 0.000% HB THR 77 - HN THR 39 23.31 +/- 0.51 0.000% * 0.1905% (0.32 0.02 0.02) = 0.000% HA1 GLY 51 - HN THR 39 32.37 +/- 0.36 0.000% * 0.5609% (0.96 0.02 0.02) = 0.000% Distance limit 3.98 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 = 4.14, residual support = 16.2: O HA THR 39 - HN LEU 40 2.27 +/- 0.01 99.991% * 98.0810% (1.00 4.14 16.25) = 100.000% kept HA ILE 103 - HN LEU 40 11.46 +/- 0.37 0.006% * 0.2305% (0.49 0.02 0.02) = 0.000% HA ASP- 44 - HN LEU 40 14.41 +/- 0.15 0.002% * 0.1116% (0.24 0.02 0.02) = 0.000% HA ALA 57 - HN LEU 40 17.59 +/- 0.32 0.000% * 0.2586% (0.55 0.02 0.02) = 0.000% HA GLU- 79 - HN LEU 40 22.18 +/- 0.44 0.000% * 0.4642% (0.98 0.02 0.02) = 0.000% HB THR 77 - HN LEU 40 21.47 +/- 0.41 0.000% * 0.1538% (0.32 0.02 0.02) = 0.000% HA SER 85 - HN LEU 40 21.86 +/- 0.34 0.000% * 0.1538% (0.32 0.02 0.02) = 0.000% HA MET 11 - HN LEU 40 22.36 +/- 2.91 0.000% * 0.0937% (0.20 0.02 0.02) = 0.000% HA1 GLY 51 - HN LEU 40 29.04 +/- 0.29 0.000% * 0.4528% (0.96 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 359 (4.40, 8.88, 128.13 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.13, residual support = 88.2: O HA LEU 40 - HN LEU 40 2.88 +/- 0.02 99.797% * 98.7592% (1.00 5.13 88.23) = 100.000% kept HA LEU 123 - HN LEU 40 8.39 +/- 0.58 0.185% * 0.0907% (0.24 0.02 0.02) = 0.000% HA GLU- 15 - HN LEU 40 12.93 +/- 1.01 0.014% * 0.3397% (0.88 0.02 0.02) = 0.000% HA PRO 58 - HN LEU 40 17.74 +/- 0.30 0.002% * 0.3553% (0.92 0.02 0.02) = 0.000% HA SER 13 - HN LEU 40 18.50 +/- 1.27 0.002% * 0.3397% (0.88 0.02 0.02) = 0.000% HA THR 46 - HN LEU 40 20.61 +/- 0.19 0.001% * 0.0633% (0.16 0.02 0.02) = 0.000% HA ILE 56 - HN LEU 40 20.87 +/- 0.57 0.001% * 0.0521% (0.14 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 360 (4.85, 9.02, 128.16 ppm): 1 chemical-shift based assignment, quality = 0.546, support = 0.02, residual support = 0.02: HA PHE 45 - HN VAL 41 14.12 +/- 0.16 100.000% *100.0000% (0.55 0.02 0.02) = 100.000% kept Distance limit 5.09 A violated in 20 structures by 9.04 A, eliminated. Peak unassigned. Peak 361 (4.40, 9.02, 128.16 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.59, residual support = 11.1: O HA LEU 40 - HN VAL 41 2.23 +/- 0.04 99.985% * 98.2349% (1.00 3.59 11.09) = 100.000% kept HA LEU 123 - HN VAL 41 10.08 +/- 0.60 0.013% * 0.1291% (0.24 0.02 0.02) = 0.000% HA GLU- 15 - HN VAL 41 15.81 +/- 0.75 0.001% * 0.4832% (0.88 0.02 0.02) = 0.000% HA PRO 58 - HN VAL 41 16.77 +/- 0.32 0.001% * 0.5054% (0.92 0.02 0.02) = 0.000% HA SER 13 - HN VAL 41 21.83 +/- 1.05 0.000% * 0.4832% (0.88 0.02 0.02) = 0.000% HA THR 46 - HN VAL 41 17.58 +/- 0.17 0.000% * 0.0901% (0.16 0.02 0.02) = 0.000% HA ILE 56 - HN VAL 41 18.94 +/- 0.55 0.000% * 0.0741% (0.14 0.02 0.02) = 0.000% Distance limit 3.35 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 = 0.923, support = 4.47, residual support = 17.2: T HN LEU 98 - HN VAL 41 3.55 +/- 0.24 100.000% *100.0000% (0.92 4.47 17.15) = 100.000% kept Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 363 (5.25, 8.95, 126.35 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 364 (4.85, 8.95, 126.35 ppm): 1 chemical-shift based assignment, quality = 0.546, support = 0.02, residual support = 0.02: HA PHE 45 - HN VAL 42 10.92 +/- 0.13 100.000% *100.0000% (0.55 0.02 0.02) = 100.000% kept Distance limit 3.49 A violated in 20 structures by 7.43 A, eliminated. Peak unassigned. Peak 365 (4.45, 8.95, 126.35 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 4.82, residual support = 83.5: O HA VAL 42 - HN VAL 42 2.93 +/- 0.01 99.995% * 99.1869% (0.73 4.82 83.46) = 100.000% kept HA GLN 90 - HN VAL 42 18.05 +/- 0.98 0.002% * 0.2436% (0.43 0.02 0.02) = 0.000% HA PHE 55 - HN VAL 42 20.17 +/- 0.47 0.001% * 0.4118% (0.73 0.02 0.02) = 0.000% HA ALA 110 - HN VAL 42 17.43 +/- 0.97 0.002% * 0.1577% (0.28 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 366 (4.44, 9.16, 125.94 ppm): 5 chemical-shift based assignments, quality = 0.995, support = 4.5, residual support = 28.0: O HA VAL 42 - HN VAL 43 2.20 +/- 0.02 99.992% * 99.4381% (1.00 4.50 27.96) = 100.000% kept HA THR 46 - HN VAL 43 11.21 +/- 0.10 0.006% * 0.1236% (0.28 0.02 0.02) = 0.000% HA GLN 17 - HN VAL 43 13.76 +/- 0.48 0.002% * 0.1668% (0.38 0.02 0.02) = 0.000% HA SER 37 - HN VAL 43 17.33 +/- 0.20 0.000% * 0.1668% (0.38 0.02 0.02) = 0.000% HA PHE 55 - HN VAL 43 17.87 +/- 0.49 0.000% * 0.1048% (0.24 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 368 (4.90, 8.78, 123.55 ppm): 2 chemical-shift based assignments, quality = 0.654, support = 0.02, residual support = 0.02: HA MET 92 - HN ASP- 44 12.74 +/- 0.46 65.153% * 75.4915% (0.73 0.02 0.02) = 85.205% kept HA HIS 122 - HN ASP- 44 14.16 +/- 0.38 34.847% * 24.5085% (0.24 0.02 0.02) = 14.795% kept Distance limit 3.98 A violated in 20 structures by 7.88 A, eliminated. Peak unassigned. Peak 369 (4.67, 8.78, 123.55 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 3.76, residual support = 15.5: O HA VAL 43 - HN ASP- 44 2.19 +/- 0.00 99.995% * 99.4753% (0.73 3.76 15.45) = 100.000% kept HA LEU 71 - HN ASP- 44 12.67 +/- 0.29 0.003% * 0.1441% (0.20 0.02 0.02) = 0.000% HA HIS 22 - HN ASP- 44 14.01 +/- 0.33 0.001% * 0.1441% (0.20 0.02 0.02) = 0.000% HA ASN 69 - HN ASP- 44 17.35 +/- 0.28 0.000% * 0.2364% (0.32 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 370 (4.30, 8.78, 123.55 ppm): 6 chemical-shift based assignments, quality = 0.198, support = 3.37, residual support = 34.8: O HA ASP- 44 - HN ASP- 44 2.92 +/- 0.00 99.982% * 90.2225% (0.20 3.37 34.78) = 100.000% kept HA ASP- 86 - HN ASP- 44 13.90 +/- 0.46 0.009% * 2.6902% (1.00 0.02 0.02) = 0.000% HA LEU 104 - HN ASP- 44 14.23 +/- 0.27 0.007% * 1.1614% (0.43 0.02 0.02) = 0.000% HA GLU- 14 - HN ASP- 44 19.94 +/- 1.42 0.001% * 2.5848% (0.96 0.02 0.02) = 0.000% HA ALA 12 - HN ASP- 44 24.99 +/- 2.34 0.000% * 2.7037% (1.00 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 44 26.30 +/- 3.82 0.000% * 0.6374% (0.24 0.02 0.02) = 0.000% Distance limit 4.23 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 = 0.667, support = 3.3, residual support = 24.0: T HN THR 94 - HN PHE 45 3.51 +/- 0.11 99.873% * 99.1168% (0.67 3.30 23.96) = 99.999% kept HN GLU- 79 - HN PHE 45 10.71 +/- 0.32 0.127% * 0.8832% (0.98 0.02 0.02) = 0.001% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 372 (6.84, 8.74, 125.75 ppm): 3 chemical-shift based assignments, quality = 0.236, support = 3.25, residual support = 60.0: QD PHE 45 - HN PHE 45 2.20 +/- 0.37 99.994% * 95.4980% (0.24 3.25 60.00) = 100.000% kept HD2 HIS 122 - HN PHE 45 12.25 +/- 0.53 0.005% * 2.3017% (0.92 0.02 0.02) = 0.000% HE22 GLN 116 - HN PHE 45 16.34 +/- 0.61 0.001% * 2.2004% (0.88 0.02 0.02) = 0.000% Distance limit 4.03 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 = 1.76, residual support = 1.76: HA PHE 95 - HN PHE 45 2.74 +/- 0.19 100.000% *100.0000% (1.00 1.76 1.76) = 100.000% kept Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 374 (4.86, 8.74, 125.75 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.37, residual support = 60.0: O HA PHE 45 - HN PHE 45 2.87 +/- 0.02 99.977% * 99.8576% (0.98 3.37 60.00) = 100.000% kept HA VAL 41 - HN PHE 45 11.62 +/- 0.16 0.023% * 0.1424% (0.24 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 375 (4.29, 8.74, 125.75 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.53, residual support = 7.06: O HA ASP- 44 - HN PHE 45 2.28 +/- 0.02 99.898% * 97.3012% (1.00 3.53 7.06) = 99.999% kept HB THR 77 - HN PHE 45 7.52 +/- 0.37 0.083% * 0.5403% (0.98 0.02 7.76) = 0.000% HA ILE 103 - HN PHE 45 11.36 +/- 0.44 0.007% * 0.4865% (0.88 0.02 0.02) = 0.000% HA SER 85 - HN PHE 45 11.90 +/- 0.42 0.005% * 0.5403% (0.98 0.02 0.02) = 0.000% HA GLU- 79 - HN PHE 45 13.19 +/- 0.27 0.003% * 0.1790% (0.32 0.02 0.02) = 0.000% HA ASP- 86 - HN PHE 45 13.22 +/- 0.30 0.003% * 0.0907% (0.16 0.02 0.02) = 0.000% HA1 GLY 51 - HN PHE 45 14.53 +/- 0.38 0.002% * 0.0746% (0.14 0.02 0.02) = 0.000% HA THR 39 - HN PHE 45 18.18 +/- 0.14 0.000% * 0.1299% (0.24 0.02 0.02) = 0.000% HA MET 11 - HN PHE 45 30.05 +/- 3.95 0.000% * 0.5485% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HN PHE 45 28.74 +/- 2.42 0.000% * 0.1091% (0.20 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 376 (6.83, 8.46, 117.19 ppm): 3 chemical-shift based assignments, quality = 0.858, support = 0.02, residual support = 0.02: HD2 HIS 122 - HN THR 46 16.52 +/- 0.55 59.424% * 41.4266% (0.88 0.02 0.02) = 65.296% kept HE22 GLN 116 - HN THR 46 19.17 +/- 0.71 24.561% * 43.3334% (0.92 0.02 0.02) = 28.231% kept HE22 GLN 17 - HN THR 46 20.64 +/- 1.00 16.014% * 15.2400% (0.32 0.02 0.02) = 6.473% kept Distance limit 4.84 A violated in 20 structures by 10.28 A, eliminated. Peak unassigned. Peak 377 (5.00, 8.46, 117.19 ppm): 2 chemical-shift based assignments, quality = 0.235, support = 0.02, residual support = 0.02: HA ASP- 76 - HN THR 46 5.23 +/- 0.60 99.965% * 24.5085% (0.24 0.02 0.02) = 99.891% kept HA LEU 67 - HN THR 46 20.23 +/- 0.69 0.035% * 75.4915% (0.73 0.02 0.02) = 0.109% Distance limit 4.33 A violated in 17 structures by 0.92 A, eliminated. Peak unassigned. Peak 378 (4.85, 8.46, 117.19 ppm): 1 chemical-shift based assignment, quality = 0.546, support = 2.84, residual support = 6.26: O HA PHE 45 - HN THR 46 2.29 +/- 0.05 100.000% *100.0000% (0.55 2.84 6.26) = 100.000% kept Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 379 (4.44, 8.46, 117.19 ppm): 5 chemical-shift based assignments, quality = 0.278, support = 2.94, residual support = 26.7: O HA THR 46 - HN THR 46 2.95 +/- 0.00 99.965% * 95.3830% (0.28 2.94 26.69) = 99.999% kept HA VAL 42 - HN THR 46 12.04 +/- 0.16 0.022% * 2.3186% (1.00 0.02 0.02) = 0.001% HA PHE 55 - HN THR 46 13.59 +/- 0.34 0.011% * 0.5493% (0.24 0.02 0.02) = 0.000% HA GLN 17 - HN THR 46 17.07 +/- 0.58 0.003% * 0.8746% (0.38 0.02 0.02) = 0.000% HA SER 37 - HN THR 46 26.12 +/- 0.27 0.000% * 0.8746% (0.38 0.02 0.02) = 0.000% Distance limit 4.24 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 = 0.995, support = 0.75, residual support = 6.22: HN THR 77 - HN THR 46 3.75 +/- 0.39 100.000% *100.0000% (1.00 0.75 6.22) = 100.000% kept Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 382 (4.57, 7.01, 120.97 ppm): 5 chemical-shift based assignments, quality = 0.664, support = 1.77, residual support = 8.94: O HA ALA 47 - HN ALA 47 2.90 +/- 0.02 41.572% * 66.7351% (0.78 1.94 9.06) = 59.735% kept HA CYS 50 - HN ALA 47 2.75 +/- 0.21 58.167% * 32.1482% (0.49 1.50 8.77) = 40.264% kept HA TRP 49 - HN ALA 47 6.82 +/- 0.20 0.240% * 0.2070% (0.24 0.02 12.90) = 0.001% HA VAL 108 - HN ALA 47 11.96 +/- 0.76 0.009% * 0.5325% (0.61 0.02 0.02) = 0.000% HA1 GLY 109 - HN ALA 47 11.75 +/- 1.29 0.012% * 0.3771% (0.43 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 384 (4.44, 7.01, 120.97 ppm): 5 chemical-shift based assignments, quality = 0.278, support = 2.53, residual support = 5.18: O HA THR 46 - HN ALA 47 2.62 +/- 0.04 99.975% * 94.6607% (0.28 2.53 5.18) = 100.000% kept HA PHE 55 - HN ALA 47 10.75 +/- 0.53 0.022% * 0.6353% (0.24 0.02 0.02) = 0.000% HA VAL 42 - HN ALA 47 15.50 +/- 0.13 0.002% * 2.6813% (1.00 0.02 0.02) = 0.000% HA GLN 17 - HN ALA 47 19.02 +/- 0.78 0.001% * 1.0114% (0.38 0.02 0.02) = 0.000% HA SER 37 - HN ALA 47 30.11 +/- 0.28 0.000% * 1.0114% (0.38 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 386 (6.62, 9.44, 119.76 ppm): 3 chemical-shift based assignments, quality = 0.651, support = 4.23, residual support = 15.4: T HN TRP 49 - HN SER 48 2.73 +/- 0.09 88.785% * 83.8840% (0.67 4.33 15.76) = 97.642% kept HN CYS 50 - HN SER 48 3.86 +/- 0.11 11.215% * 16.0374% (0.32 1.70 0.02) = 2.358% HE22 GLN 30 - HN SER 48 22.47 +/- 1.19 0.000% * 0.0785% (0.14 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 387 (4.57, 9.44, 119.76 ppm): 5 chemical-shift based assignments, quality = 0.783, support = 2.18, residual support = 6.25: O HA ALA 47 - HN SER 48 2.36 +/- 0.03 98.609% * 97.9809% (0.78 2.18 6.25) = 99.994% kept HA CYS 50 - HN SER 48 5.54 +/- 0.09 0.594% * 0.5589% (0.49 0.02 0.02) = 0.003% HA TRP 49 - HN SER 48 5.27 +/- 0.07 0.792% * 0.2707% (0.24 0.02 15.76) = 0.002% HA VAL 108 - HN SER 48 14.45 +/- 1.05 0.002% * 0.6964% (0.61 0.02 0.02) = 0.000% HA1 GLY 109 - HN SER 48 14.34 +/- 1.37 0.002% * 0.4932% (0.43 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 388 (7.35, 6.63, 116.57 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 4.77, residual support = 72.9: HD1 TRP 49 - HN TRP 49 1.96 +/- 0.62 99.965% * 98.8252% (0.84 4.77 72.90) = 100.000% kept QE PHE 95 - HN TRP 49 10.74 +/- 0.45 0.033% * 0.1863% (0.38 0.02 0.02) = 0.000% HN THR 23 - HN TRP 49 18.92 +/- 1.17 0.002% * 0.2132% (0.43 0.02 0.02) = 0.000% HD2 HIS 22 - HN TRP 49 23.27 +/- 1.18 0.000% * 0.3010% (0.61 0.02 0.02) = 0.000% HN LEU 67 - HN TRP 49 25.47 +/- 0.77 0.000% * 0.4744% (0.96 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 1 structures by 0.04 A, kept. Peak 389 (9.45, 6.63, 116.57 ppm): 1 chemical-shift based assignment, quality = 0.667, support = 4.33, residual support = 15.8: T HN SER 48 - HN TRP 49 2.73 +/- 0.09 100.000% *100.0000% (0.67 4.33 15.76) = 100.000% kept Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 390 (4.58, 6.60, 121.96 ppm): 6 chemical-shift based assignments, quality = 0.941, support = 2.07, residual support = 7.32: O HA CYS 50 - HN CYS 50 2.22 +/- 0.01 91.742% * 46.6850% (0.96 2.01 7.47) = 93.413% kept O HA TRP 49 - HN CYS 50 3.53 +/- 0.08 5.752% * 52.4421% (0.73 2.97 5.20) = 6.579% kept HA ALA 47 - HN CYS 50 4.05 +/- 0.09 2.503% * 0.1352% (0.28 0.02 8.77) = 0.007% HA1 GLY 109 - HN CYS 50 13.98 +/- 1.54 0.002% * 0.4488% (0.92 0.02 0.02) = 0.000% HA VAL 108 - HN CYS 50 14.78 +/- 1.07 0.001% * 0.0800% (0.16 0.02 0.02) = 0.000% HA CYS 21 - HN CYS 50 20.98 +/- 1.09 0.000% * 0.2089% (0.43 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 391 (4.58, 6.63, 116.57 ppm): 6 chemical-shift based assignments, quality = 0.728, support = 3.94, residual support = 65.5: O HA TRP 49 - HN TRP 49 2.90 +/- 0.05 80.078% * 46.7133% (0.73 4.09 72.90) = 88.671% kept HA CYS 50 - HN TRP 49 4.30 +/- 0.28 8.212% * 40.1269% (0.96 2.67 5.20) = 7.812% kept HA ALA 47 - HN TRP 49 4.05 +/- 0.26 11.700% * 12.6824% (0.28 2.90 12.90) = 3.517% kept HA1 GLY 109 - HN TRP 49 14.90 +/- 1.50 0.005% * 0.2905% (0.92 0.02 0.02) = 0.000% HA VAL 108 - HN TRP 49 15.64 +/- 1.13 0.004% * 0.0518% (0.16 0.02 0.02) = 0.000% HA CYS 21 - HN TRP 49 21.92 +/- 1.12 0.000% * 0.1352% (0.43 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 392 (7.36, 11.10, 134.86 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 2.09, residual support = 72.9: O HD1 TRP 49 - HE1 TRP 49 2.64 +/- 0.00 100.000% * 97.7874% (0.84 2.09 72.90) = 100.000% kept HD2 HIS 22 - HE1 TRP 49 25.64 +/- 0.78 0.000% * 1.0999% (0.98 0.02 0.02) = 0.000% HN LEU 67 - HE1 TRP 49 25.85 +/- 0.82 0.000% * 0.3643% (0.32 0.02 0.02) = 0.000% HD21 ASN 35 - HE1 TRP 49 30.82 +/- 1.19 0.000% * 0.7484% (0.67 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 393 (4.58, 9.57, 121.38 ppm): 6 chemical-shift based assignments, quality = 0.954, support = 1.38, residual support = 1.36: O HA CYS 50 - HN GLY 51 3.01 +/- 0.26 85.063% * 96.3376% (0.96 1.39 1.36) = 99.818% kept HA TRP 49 - HN GLY 51 4.33 +/- 0.63 13.642% * 1.0548% (0.73 0.02 0.02) = 0.175% HA ALA 47 - HN GLY 51 6.23 +/- 0.43 1.275% * 0.4039% (0.28 0.02 0.02) = 0.006% HA1 GLY 109 - HN GLY 51 13.77 +/- 1.70 0.013% * 1.3409% (0.92 0.02 0.02) = 0.000% HA VAL 108 - HN GLY 51 15.28 +/- 1.35 0.006% * 0.2389% (0.16 0.02 0.02) = 0.000% HA CYS 21 - HN GLY 51 22.90 +/- 1.08 0.000% * 0.6240% (0.43 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 394 (4.26, 9.57, 121.38 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 2.31, residual support = 8.39: O HA1 GLY 51 - HN GLY 51 2.29 +/- 0.13 99.989% * 97.7779% (0.84 2.31 8.39) = 100.000% kept HA ALA 57 - HN GLY 51 11.04 +/- 0.49 0.010% * 0.9931% (0.98 0.02 0.02) = 0.000% HA GLU- 79 - HN GLY 51 16.98 +/- 1.00 0.001% * 0.5533% (0.55 0.02 0.02) = 0.000% HA THR 39 - HN GLY 51 29.51 +/- 0.53 0.000% * 0.6758% (0.67 0.02 0.02) = 0.000% Distance limit 4.45 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 = 0.956, support = 5.45, residual support = 30.1: T HN ARG+ 54 - HN CYS 53 2.82 +/- 0.03 99.992% * 99.4162% (0.96 5.45 30.07) = 100.000% kept T HN ASP- 62 - HN CYS 53 13.76 +/- 0.60 0.008% * 0.1858% (0.49 0.02 0.02) = 0.000% HN LEU 31 - HN CYS 53 24.71 +/- 0.55 0.000% * 0.1433% (0.38 0.02 0.02) = 0.000% HN LYS+ 38 - HN CYS 53 30.87 +/- 0.60 0.000% * 0.2547% (0.67 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 396 (8.10, 7.87, 121.30 ppm): 6 chemical-shift based assignments, quality = 0.691, support = 5.45, residual support = 30.1: T HN CYS 53 - HN ARG+ 54 2.82 +/- 0.03 99.988% * 99.5884% (0.69 5.45 30.07) = 100.000% kept HN LEU 80 - HN ARG+ 54 17.34 +/- 0.56 0.002% * 0.2007% (0.38 0.02 0.02) = 0.000% T HN CYS 53 - HN ASP- 62 13.76 +/- 0.60 0.008% * 0.0425% (0.08 0.02 0.02) = 0.000% HN LEU 80 - HN ASP- 62 18.28 +/- 0.32 0.001% * 0.0234% (0.04 0.02 0.02) = 0.000% HN ALA 34 - HN ARG+ 54 27.94 +/- 0.42 0.000% * 0.1299% (0.25 0.02 0.02) = 0.000% HN ALA 34 - HN ASP- 62 20.34 +/- 0.47 0.001% * 0.0151% (0.03 0.02 0.02) = 0.000% Distance limit 3.94 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 = 0.122, support = 0.0197, residual support = 0.0197: HN GLN 17 - HN ASP- 62 10.63 +/- 0.60 88.545% * 2.2108% (0.03 0.02 0.02) = 62.224% kept HN TRP 87 - HN ARG+ 54 21.52 +/- 0.32 1.345% * 33.2618% (0.43 0.02 0.02) = 14.216% kept HD21 ASN 69 - HN ASP- 62 16.33 +/- 0.36 7.104% * 4.3421% (0.06 0.02 0.02) = 9.805% kept HN GLN 17 - HN ARG+ 54 21.06 +/- 0.72 1.491% * 18.9994% (0.25 0.02 0.02) = 9.004% kept HD21 ASN 69 - HN ARG+ 54 28.12 +/- 0.53 0.271% * 37.3155% (0.48 0.02 0.02) = 3.220% kept HN TRP 87 - HN ASP- 62 21.77 +/- 0.27 1.244% * 3.8704% (0.05 0.02 0.02) = 1.531% Distance limit 4.15 A violated in 20 structures by 6.28 A, eliminated. Peak unassigned. Peak 400 (7.83, 7.59, 115.08 ppm): 2 chemical-shift based assignments, quality = 0.882, support = 3.08, residual support = 10.7: HN PHE 55 - HN ILE 56 2.41 +/- 0.13 100.000% * 99.4684% (0.88 3.08 10.70) = 100.000% kept HN ALA 88 - HN ILE 56 21.52 +/- 0.39 0.000% * 0.5316% (0.73 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 401 (7.40, 7.59, 115.08 ppm): 3 chemical-shift based assignments, quality = 0.725, support = 0.02, residual support = 14.1: T HN ALA 57 - HN ILE 56 4.14 +/- 0.09 99.856% * 34.3271% (0.73 0.02 14.13) = 99.878% kept HE21 GLN 116 - HN ILE 56 12.61 +/- 0.78 0.137% * 28.6724% (0.61 0.02 0.02) = 0.115% HE21 GLN 90 - HN ILE 56 20.92 +/- 1.57 0.007% * 37.0006% (0.78 0.02 0.02) = 0.007% Distance limit 3.48 A violated in 20 structures by 0.66 A, eliminated. Peak unassigned. Peak 402 (4.41, 7.59, 115.08 ppm): 7 chemical-shift based assignments, quality = 0.793, support = 0.0199, residual support = 0.0199: HA PRO 58 - HN ILE 56 7.09 +/- 0.21 59.516% * 17.7360% (0.88 0.02 0.02) = 68.154% kept HA THR 46 - HN ILE 56 7.60 +/- 0.37 40.023% * 12.1898% (0.61 0.02 0.02) = 31.499% kept HA GLN 17 - HN ILE 56 17.14 +/- 0.68 0.314% * 9.7825% (0.49 0.02 0.02) = 0.198% HA GLU- 15 - HN ILE 56 22.85 +/- 0.73 0.055% * 18.5523% (0.92 0.02 0.02) = 0.066% HA LEU 40 - HN ILE 56 22.07 +/- 0.42 0.067% * 13.4046% (0.67 0.02 0.02) = 0.058% HA SER 13 - HN ILE 56 27.93 +/- 1.27 0.017% * 18.5523% (0.92 0.02 0.02) = 0.020% HA SER 37 - HN ILE 56 30.82 +/- 0.39 0.009% * 9.7825% (0.49 0.02 0.02) = 0.006% Distance limit 3.88 A violated in 20 structures by 2.63 A, eliminated. Peak unassigned. Peak 403 (7.59, 7.41, 127.14 ppm): 5 chemical-shift based assignments, quality = 0.918, support = 0.0192, residual support = 13.6: T HN ILE 56 - HN ALA 57 4.14 +/- 0.09 95.298% * 26.8948% (0.96 0.02 14.13) = 96.023% kept HN LYS+ 111 - HN ALA 57 7.49 +/- 0.40 2.889% * 22.0196% (0.78 0.02 0.02) = 2.384% HN LEU 63 - HN ALA 57 8.04 +/- 0.14 1.796% * 23.4985% (0.84 0.02 0.02) = 1.581% HN ALA 84 - HN ALA 57 17.72 +/- 0.37 0.016% * 22.0196% (0.78 0.02 0.02) = 0.013% HE21 GLN 32 - HN ALA 57 29.14 +/- 0.82 0.001% * 5.5674% (0.20 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 20 structures by 0.57 A, eliminated. Peak unassigned. Peak 404 (8.20, 7.25, 119.50 ppm): 2 chemical-shift based assignments, quality = 0.251, support = 3.6, residual support = 19.1: T HN PHE 60 - HN PHE 59 2.83 +/- 0.03 99.998% * 98.3890% (0.25 3.60 19.05) = 100.000% kept T HN GLU- 15 - HN PHE 59 17.90 +/- 0.89 0.002% * 1.6110% (0.74 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 405 (4.37, 7.25, 119.50 ppm): 5 chemical-shift based assignments, quality = 0.598, support = 0.0198, residual support = 3.44: HA ILE 56 - HN PHE 59 4.12 +/- 0.16 99.007% * 19.6294% (0.60 0.02 3.47) = 99.012% kept HA ASP- 113 - HN PHE 59 9.06 +/- 0.33 0.939% * 19.6294% (0.60 0.02 0.02) = 0.939% HA LEU 123 - HN PHE 59 15.32 +/- 0.38 0.039% * 15.2111% (0.47 0.02 0.02) = 0.030% HA LYS+ 99 - HN PHE 59 18.47 +/- 0.25 0.013% * 24.5823% (0.76 0.02 0.02) = 0.016% HA ASN 35 - HN PHE 59 23.63 +/- 0.36 0.003% * 20.9477% (0.64 0.02 0.02) = 0.003% Distance limit 3.59 A violated in 20 structures by 0.53 A, eliminated. Peak unassigned. Peak 406 (4.27, 7.41, 127.14 ppm): 9 chemical-shift based assignments, quality = 0.546, support = 3.73, residual support = 17.1: O HA ALA 57 - HN ALA 57 2.53 +/- 0.05 99.888% * 95.7616% (0.55 3.73 17.12) = 100.000% kept HA ASP- 44 - HN ALA 57 8.08 +/- 0.24 0.098% * 0.2217% (0.24 0.02 0.02) = 0.000% HA1 GLY 51 - HN ALA 57 12.13 +/- 0.39 0.009% * 0.8992% (0.96 0.02 0.02) = 0.000% HB THR 77 - HN ALA 57 14.17 +/- 0.27 0.003% * 0.3054% (0.32 0.02 0.02) = 0.000% HA ILE 103 - HN ALA 57 17.37 +/- 0.46 0.001% * 0.4579% (0.49 0.02 0.02) = 0.000% HA GLU- 79 - HN ALA 57 19.78 +/- 0.40 0.000% * 0.9220% (0.98 0.02 0.02) = 0.000% HA THR 39 - HN ALA 57 21.08 +/- 0.40 0.000% * 0.9406% (1.00 0.02 0.02) = 0.000% HA SER 85 - HN ALA 57 20.77 +/- 0.58 0.000% * 0.3054% (0.32 0.02 0.02) = 0.000% HA MET 11 - HN ALA 57 28.78 +/- 3.48 0.000% * 0.1861% (0.20 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 407 (4.38, 7.41, 127.14 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 2.97, residual support = 14.1: O HA ILE 56 - HN ALA 57 2.25 +/- 0.08 99.982% * 97.8444% (0.98 2.97 14.13) = 100.000% kept HA ASP- 113 - HN ALA 57 9.72 +/- 0.39 0.017% * 0.1867% (0.28 0.02 0.02) = 0.000% HA LEU 123 - HN ALA 57 17.23 +/- 0.38 0.001% * 0.6682% (1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HN ALA 57 19.38 +/- 0.21 0.000% * 0.5257% (0.78 0.02 0.02) = 0.000% HA LEU 40 - HN ALA 57 18.23 +/- 0.40 0.000% * 0.1329% (0.20 0.02 0.02) = 0.000% HA ASN 35 - HN ALA 57 24.55 +/- 0.46 0.000% * 0.6420% (0.96 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 408 (8.20, 7.72, 117.18 ppm): 2 chemical-shift based assignments, quality = 0.325, support = 4.61, residual support = 35.1: T HN PHE 60 - HN ALA 61 2.55 +/- 0.08 99.995% * 98.7394% (0.32 4.61 35.15) = 100.000% kept T HN GLU- 15 - HN ALA 61 13.73 +/- 0.99 0.005% * 1.2606% (0.96 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 409 (7.27, 7.72, 117.18 ppm): 3 chemical-shift based assignments, quality = 0.295, support = 4.5, residual support = 33.3: QD PHE 60 - HN ALA 61 3.31 +/- 0.53 93.728% * 51.6194% (0.28 4.64 35.15) = 94.783% kept QE PHE 59 - HN ALA 61 5.50 +/- 0.15 5.582% * 47.6159% (0.61 1.96 0.11) = 5.207% kept HN LYS+ 66 - HN ALA 61 7.83 +/- 0.17 0.690% * 0.7647% (0.96 0.02 0.02) = 0.010% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 410 (4.40, 7.72, 117.18 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 0.02, residual support = 0.02: HA PRO 58 - HN ALA 61 2.98 +/- 0.14 99.706% * 21.8558% (0.92 0.02 0.02) = 99.936% kept HA ILE 56 - HN ALA 61 8.26 +/- 0.19 0.224% * 3.2042% (0.14 0.02 0.02) = 0.033% HA GLU- 15 - HN ALA 61 13.38 +/- 0.76 0.014% * 20.8941% (0.88 0.02 0.02) = 0.014% HA THR 46 - HN ALA 61 11.10 +/- 0.62 0.040% * 3.8941% (0.16 0.02 0.02) = 0.007% HA LEU 40 - HN ALA 61 15.18 +/- 0.31 0.006% * 23.6761% (1.00 0.02 0.02) = 0.006% HA LEU 123 - HN ALA 61 14.33 +/- 0.56 0.008% * 5.5816% (0.24 0.02 0.02) = 0.002% HA SER 13 - HN ALA 61 18.80 +/- 1.03 0.002% * 20.8941% (0.88 0.02 0.02) = 0.002% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 411 (4.28, 7.72, 117.18 ppm): 9 chemical-shift based assignments, quality = 0.302, support = 0.0192, residual support = 0.0192: HA ALA 57 - HN ALA 61 5.91 +/- 0.18 91.629% * 2.2217% (0.14 0.02 0.02) = 67.073% kept HA ASP- 44 - HN ALA 61 9.07 +/- 0.42 7.405% * 11.9208% (0.73 0.02 0.02) = 29.085% kept HB THR 77 - HN ALA 61 15.61 +/- 0.37 0.276% * 13.7122% (0.84 0.02 0.02) = 1.245% HA ILE 103 - HN ALA 61 17.29 +/- 0.35 0.148% * 15.6941% (0.96 0.02 0.02) = 0.768% HA THR 39 - HN ALA 61 17.01 +/- 0.35 0.163% * 10.9494% (0.67 0.02 0.02) = 0.589% HA1 GLY 51 - HN ALA 61 16.33 +/- 0.47 0.212% * 7.9908% (0.49 0.02 0.02) = 0.559% HA GLU- 79 - HN ALA 61 19.10 +/- 0.36 0.082% * 12.8493% (0.78 0.02 0.02) = 0.347% HA MET 11 - HN ALA 61 22.79 +/- 3.20 0.049% * 10.9494% (0.67 0.02 0.02) = 0.175% HA SER 85 - HN ALA 61 22.02 +/- 0.55 0.035% * 13.7122% (0.84 0.02 0.02) = 0.159% Distance limit 4.86 A violated in 20 structures by 0.97 A, eliminated. Peak unassigned. Peak 412 (7.86, 7.59, 120.97 ppm): 4 chemical-shift based assignments, quality = 0.956, support = 5.82, residual support = 36.4: HN ASP- 62 - HN LEU 63 2.54 +/- 0.08 99.996% * 99.3158% (0.96 5.82 36.40) = 100.000% kept HN ARG+ 54 - HN LEU 63 14.54 +/- 0.40 0.003% * 0.2983% (0.84 0.02 0.02) = 0.000% HN LEU 31 - HN LEU 63 19.63 +/- 0.34 0.000% * 0.3152% (0.88 0.02 0.02) = 0.000% HN LYS+ 38 - HN LEU 63 20.96 +/- 0.42 0.000% * 0.0707% (0.20 0.02 0.02) = 0.000% Distance limit 3.80 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 = 0.923, support = 6.89, residual support = 53.4: T HN ALA 64 - HN LEU 63 2.52 +/- 0.06 100.000% *100.0000% (0.92 6.89 53.45) = 100.000% kept Distance limit 3.63 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 = 0.923, support = 3.44, residual support = 19.5: T HN LYS+ 65 - HN ALA 64 2.79 +/- 0.02 100.000% *100.0000% (0.92 3.44 19.53) = 100.000% kept Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 415 (7.59, 6.46, 118.53 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 6.89, residual support = 53.4: HN LEU 63 - HN ALA 64 2.52 +/- 0.06 99.992% * 99.4138% (0.98 6.89 53.45) = 100.000% kept HN ILE 56 - HN ALA 64 13.49 +/- 0.18 0.004% * 0.2597% (0.88 0.02 0.02) = 0.000% HN LYS+ 111 - HN ALA 64 15.02 +/- 0.57 0.002% * 0.0956% (0.32 0.02 0.02) = 0.000% HN ALA 84 - HN ALA 64 19.61 +/- 0.49 0.000% * 0.0956% (0.32 0.02 0.02) = 0.000% HZ2 TRP 87 - HN ALA 64 17.08 +/- 0.43 0.001% * 0.0398% (0.14 0.02 0.02) = 0.000% HD21 ASN 28 - HN ALA 64 23.25 +/- 0.37 0.000% * 0.0956% (0.32 0.02 0.02) = 0.000% Distance limit 4.02 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 = 0.638, support = 3.44, residual support = 19.5: T HN ALA 64 - HN LYS+ 65 2.79 +/- 0.02 100.000% *100.0000% (0.64 3.44 19.53) = 100.000% kept Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 417 (7.27, 6.90, 114.80 ppm): 3 chemical-shift based assignments, quality = 0.66, support = 5.17, residual support = 27.2: HN LYS+ 66 - HN LYS+ 65 2.38 +/- 0.06 99.595% * 99.6432% (0.66 5.17 27.15) = 99.999% kept QD PHE 60 - HN LYS+ 65 6.18 +/- 0.41 0.369% * 0.1121% (0.19 0.02 0.02) = 0.000% QE PHE 59 - HN LYS+ 65 8.94 +/- 0.22 0.036% * 0.2446% (0.42 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 418 (4.22, 6.90, 114.80 ppm): 3 chemical-shift based assignments, quality = 0.638, support = 0.75, residual support = 2.61: HA ASP- 62 - HN LYS+ 65 3.88 +/- 0.08 99.922% * 95.9346% (0.64 0.75 2.61) = 99.999% kept HA SER 117 - HN LYS+ 65 13.07 +/- 0.49 0.071% * 1.3489% (0.34 0.02 0.02) = 0.001% HB THR 26 - HN LYS+ 65 19.13 +/- 0.40 0.007% * 2.7164% (0.68 0.02 0.02) = 0.000% Distance limit 4.37 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 = 0.923, support = 5.17, residual support = 27.2: T HN LYS+ 65 - HN LYS+ 66 2.38 +/- 0.06 100.000% *100.0000% (0.92 5.17 27.15) = 100.000% kept Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 420 (4.08, 7.27, 117.25 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 4.9, residual support = 108.4: O HA LYS+ 66 - HN LYS+ 66 2.91 +/- 0.01 100.000% *100.0000% (0.92 4.90 108.38) = 100.000% kept Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 421 (6.95, 7.34, 119.88 ppm): 1 chemical-shift based assignment, quality = 0.325, support = 0.02, residual support = 0.02: HD22 ASN 28 - HN LEU 67 25.53 +/- 0.44 100.000% *100.0000% (0.32 0.02 0.02) = 100.000% kept Distance limit 4.78 A violated in 20 structures by 20.74 A, eliminated. Peak unassigned. Peak 422 (4.99, 7.34, 119.88 ppm): 1 chemical-shift based assignment, quality = 0.995, support = 5.83, residual support = 44.7: O HA LEU 67 - HN LEU 67 2.66 +/- 0.02 100.000% *100.0000% (1.00 5.83 44.66) = 100.000% kept Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 423 (4.08, 7.34, 119.88 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 4.18, residual support = 8.39: O HA LYS+ 66 - HN LEU 67 3.43 +/- 0.11 100.000% *100.0000% (0.92 4.18 8.39) = 100.000% kept Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 424 (7.97, 8.82, 114.58 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 4.71, residual support = 20.1: T HN VAL 70 - HN ASN 69 1.97 +/- 0.20 100.000% *100.0000% (0.73 4.71 20.15) = 100.000% kept Distance limit 3.65 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 = 0.546, support = 4.38, residual support = 49.5: O HA ASN 69 - HN ASN 69 2.88 +/- 0.01 99.996% * 99.2336% (0.55 4.38 49.53) = 100.000% kept HA VAL 43 - HN ASN 69 16.05 +/- 0.45 0.003% * 0.1641% (0.20 0.02 0.02) = 0.000% HA HIS 22 - HN ASN 69 21.42 +/- 0.26 0.001% * 0.6023% (0.73 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 426 (6.65, 7.68, 113.30 ppm): 2 chemical-shift based assignments, quality = 0.469, support = 2.96, residual support = 49.5: O T HD22 ASN 69 - HD21 ASN 69 1.73 +/- 0.00 99.999% * 99.7377% (0.47 2.96 49.53) = 100.000% kept HE22 GLN 30 - HD21 ASN 69 13.49 +/- 1.30 0.001% * 0.2623% (0.18 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 427 (7.69, 6.66, 113.30 ppm): 3 chemical-shift based assignments, quality = 0.469, support = 2.96, residual support = 49.5: O T HD21 ASN 69 - HD22 ASN 69 1.73 +/- 0.00 99.999% * 98.5020% (0.47 2.96 49.53) = 100.000% kept HN GLN 17 - HD22 ASN 69 12.71 +/- 0.96 0.001% * 0.7939% (0.56 0.02 0.02) = 0.000% HN TRP 87 - HD22 ASN 69 25.82 +/- 0.85 0.000% * 0.7041% (0.50 0.02 0.02) = 0.000% Distance limit 2.76 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 = 0.164, support = 1.5, residual support = 27.0: QE PHE 72 - HN VAL 70 3.95 +/- 0.34 99.997% * 92.8075% (0.16 1.50 27.04) = 100.000% kept HD22 ASN 28 - HN VAL 70 23.20 +/- 0.43 0.003% * 7.1925% (0.96 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.01 A, kept. Peak 429 (8.83, 7.98, 124.64 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 4.71, residual support = 20.1: T HN ASN 69 - HN VAL 70 1.97 +/- 0.20 100.000% *100.0000% (0.73 4.71 20.15) = 100.000% kept Distance limit 3.59 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 = 0.98, support = 1.07, residual support = 1.07: HA PRO 68 - HN VAL 70 4.75 +/- 0.07 100.000% *100.0000% (0.98 1.07 1.07) = 100.000% kept Distance limit 4.60 A violated in 1 structures by 0.15 A, kept. Peak 431 (4.00, 7.98, 124.64 ppm): 7 chemical-shift based assignments, quality = 0.667, support = 3.89, residual support = 73.7: O HA VAL 70 - HN VAL 70 2.89 +/- 0.01 99.935% * 96.5402% (0.67 3.89 73.66) = 100.000% kept HA VAL 18 - HN VAL 70 10.51 +/- 0.61 0.046% * 0.6862% (0.92 0.02 0.02) = 0.000% HA GLN 116 - HN VAL 70 12.99 +/- 0.30 0.012% * 0.4958% (0.67 0.02 0.02) = 0.000% HA LYS+ 33 - HN VAL 70 15.23 +/- 0.71 0.005% * 0.7396% (1.00 0.02 0.02) = 0.000% HA GLU- 29 - HN VAL 70 19.15 +/- 0.52 0.001% * 0.7106% (0.96 0.02 0.02) = 0.000% HB2 SER 82 - HN VAL 70 24.35 +/- 0.78 0.000% * 0.6209% (0.84 0.02 0.02) = 0.000% HA SER 48 - HN VAL 70 27.09 +/- 0.73 0.000% * 0.2067% (0.28 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 432 (4.65, 8.15, 128.27 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 6.61, residual support = 138.3: O HA LEU 71 - HN LEU 71 2.88 +/- 0.01 100.000% *100.0000% (1.00 6.61 138.32) = 100.000% kept Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 433 (4.01, 8.15, 128.27 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.53, residual support = 33.3: O HA VAL 70 - HN LEU 71 2.25 +/- 0.01 99.901% * 98.8693% (1.00 5.53 33.34) = 100.000% kept HB2 SER 37 - HN LEU 71 7.77 +/- 0.75 0.070% * 0.0707% (0.20 0.02 0.02) = 0.000% HA VAL 18 - HN LEU 71 9.61 +/- 0.61 0.018% * 0.1535% (0.43 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 71 10.93 +/- 0.63 0.008% * 0.2594% (0.73 0.02 0.02) = 0.000% HA GLN 116 - HN LEU 71 14.94 +/- 0.41 0.001% * 0.3573% (1.00 0.02 0.02) = 0.000% HA GLU- 29 - HN LEU 71 14.59 +/- 0.52 0.001% * 0.1739% (0.49 0.02 0.02) = 0.000% HB2 SER 82 - HN LEU 71 20.50 +/- 0.81 0.000% * 0.1160% (0.32 0.02 0.02) = 0.000% Distance limit 3.17 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 = 0.984, support = 0.02, residual support = 0.02: HA VAL 41 - HN LEU 71 6.50 +/- 0.43 95.056% * 51.2886% (1.00 0.02 0.02) = 96.726% kept HA HIS 122 - HN LEU 71 10.91 +/- 0.46 4.697% * 34.3798% (0.67 0.02 0.02) = 3.204% kept HA PHE 45 - HN LEU 71 17.65 +/- 0.32 0.248% * 14.3316% (0.28 0.02 0.02) = 0.070% Distance limit 4.32 A violated in 20 structures by 2.12 A, eliminated. Peak unassigned. Peak 435 (8.93, 8.15, 128.27 ppm): 3 chemical-shift based assignments, quality = 0.465, support = 0.02, residual support = 0.02: HN VAL 42 - HN LEU 71 7.18 +/- 0.28 47.303% * 20.2238% (0.32 0.02 0.02) = 40.355% kept HN LEU 73 - HN LEU 71 7.26 +/- 0.12 43.843% * 20.2238% (0.32 0.02 0.02) = 37.404% kept HN ILE 19 - HN LEU 71 9.53 +/- 0.41 8.853% * 59.5525% (0.96 0.02 0.02) = 22.241% kept Distance limit 4.88 A violated in 20 structures by 1.45 A, eliminated. Peak unassigned. Peak 436 (6.67, 9.36, 127.59 ppm): 3 chemical-shift based assignments, quality = 0.164, support = 5.48, residual support = 80.3: QD PHE 72 - HN PHE 72 2.79 +/- 0.19 99.955% * 98.1215% (0.16 5.48 80.32) = 100.000% kept HD22 ASN 69 - HN PHE 72 10.58 +/- 0.41 0.039% * 1.0607% (0.49 0.02 0.02) = 0.000% QE PHE 45 - HN PHE 72 14.14 +/- 0.23 0.006% * 0.8178% (0.38 0.02 0.02) = 0.000% Distance limit 4.06 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 = 0.236, support = 4.82, residual support = 80.3: O HA PHE 72 - HN PHE 72 2.93 +/- 0.01 100.000% *100.0000% (0.24 4.82 80.32) = 100.000% kept Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 438 (4.65, 9.36, 127.59 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 5.41, residual support = 20.3: O HA LEU 71 - HN PHE 72 2.19 +/- 0.02 100.000% *100.0000% (1.00 5.41 20.29) = 100.000% kept Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 439 (4.83, 9.36, 127.59 ppm): 2 chemical-shift based assignments, quality = 0.529, support = 0.02, residual support = 0.02: HA THR 23 - HN PHE 72 12.75 +/- 0.24 94.668% * 34.5247% (0.49 0.02 0.02) = 90.349% kept HA ASP- 78 - HN PHE 72 20.60 +/- 0.19 5.332% * 65.4753% (0.92 0.02 0.02) = 9.651% kept Distance limit 4.74 A violated in 20 structures by 7.89 A, eliminated. Peak unassigned. Peak 440 (7.61, 8.95, 120.59 ppm): 3 chemical-shift based assignments, quality = 0.198, support = 0.557, residual support = 0.557: QE PHE 60 - HN LEU 73 2.87 +/- 0.46 99.941% * 73.9912% (0.20 0.56 0.56) = 99.990% kept HZ2 TRP 87 - HN LEU 73 10.87 +/- 0.54 0.052% * 13.1669% (0.98 0.02 0.02) = 0.009% HD21 ASN 28 - HN LEU 73 15.13 +/- 0.40 0.007% * 12.8418% (0.96 0.02 0.02) = 0.001% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 441 (5.57, 8.95, 120.59 ppm): 1 chemical-shift based assignment, quality = 0.882, support = 6.78, residual support = 137.6: O HA LEU 73 - HN LEU 73 2.93 +/- 0.01 100.000% *100.0000% (0.88 6.78 137.63) = 100.000% kept Distance limit 4.12 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 = 0.236, support = 4.03, residual support = 27.3: O HA PHE 72 - HN LEU 73 2.29 +/- 0.03 100.000% *100.0000% (0.24 4.03 27.32) = 100.000% kept Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 443 (4.66, 8.95, 120.59 ppm): 2 chemical-shift based assignments, quality = 0.538, support = 0.02, residual support = 0.02: HA LEU 71 - HN LEU 73 6.23 +/- 0.07 45.206% * 73.8850% (0.67 0.02 0.02) = 70.007% kept HA VAL 43 - HN LEU 73 6.04 +/- 0.23 54.794% * 26.1150% (0.24 0.02 0.02) = 29.993% kept Distance limit 4.62 A violated in 20 structures by 0.83 A, eliminated. Peak unassigned. Peak 444 (7.90, 8.48, 121.30 ppm): 3 chemical-shift based assignments, quality = 0.499, support = 0.02, residual support = 0.02: HN SER 37 - HN LYS+ 74 16.15 +/- 0.28 36.744% * 49.9414% (0.63 0.02 0.02) = 54.650% kept HN ILE 89 - HN LYS+ 74 16.87 +/- 0.43 28.375% * 34.3242% (0.43 0.02 0.02) = 29.005% kept T HN ILE 119 - HN LYS+ 74 16.30 +/- 0.39 34.881% * 15.7344% (0.20 0.02 0.02) = 16.345% kept Distance limit 4.48 A violated in 20 structures by 9.17 A, eliminated. Peak unassigned. Peak 445 (8.94, 8.48, 121.30 ppm): 3 chemical-shift based assignments, quality = 0.46, support = 3.1, residual support = 9.96: HN ILE 19 - HN LYS+ 74 3.64 +/- 0.27 75.930% * 28.0426% (0.39 2.31 3.68) = 56.159% kept HN LEU 73 - HN LYS+ 74 4.46 +/- 0.04 23.208% * 71.6095% (0.55 4.12 18.02) = 43.833% kept HN VAL 42 - HN LYS+ 74 7.76 +/- 0.23 0.862% * 0.3479% (0.55 0.02 0.02) = 0.008% Distance limit 4.70 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 = 0.654, support = 4.1, residual support = 18.0: O HA LEU 73 - HN LYS+ 74 2.47 +/- 0.04 100.000% *100.0000% (0.65 4.10 18.02) = 100.000% kept Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 447 (4.90, 8.48, 121.30 ppm): 2 chemical-shift based assignments, quality = 0.402, support = 0.02, residual support = 0.02: HA MET 92 - HN LYS+ 74 18.64 +/- 0.73 40.460% * 75.4915% (0.51 0.02 0.02) = 67.670% kept HA HIS 122 - HN LYS+ 74 17.46 +/- 0.51 59.540% * 24.5085% (0.17 0.02 0.02) = 32.330% kept Distance limit 4.38 A violated in 20 structures by 11.61 A, eliminated. Peak unassigned. Peak 448 (4.63, 8.48, 121.30 ppm): 2 chemical-shift based assignments, quality = 0.654, support = 3.55, residual support = 6.55: HA ALA 20 - HN LYS+ 74 2.10 +/- 0.19 99.984% * 99.8564% (0.65 3.55 6.55) = 100.000% kept HA LEU 71 - HN LYS+ 74 9.23 +/- 0.12 0.016% * 0.1436% (0.17 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 449 (4.91, 8.53, 128.95 ppm): 2 chemical-shift based assignments, quality = 0.325, support = 5.06, residual support = 15.0: O HA LYS+ 74 - HN VAL 75 2.20 +/- 0.03 99.999% * 98.8020% (0.32 5.06 14.99) = 100.000% kept HA MET 92 - HN VAL 75 14.30 +/- 0.75 0.001% * 1.1980% (1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 450 (4.99, 9.10, 128.88 ppm): 1 chemical-shift based assignment, quality = 0.995, support = 0.02, residual support = 0.02: HA LEU 67 - HN ASP- 76 19.66 +/- 0.63 100.000% *100.0000% (1.00 0.02 0.02) = 100.000% kept Distance limit 4.26 A violated in 20 structures by 15.40 A, eliminated. Peak unassigned. Peak 451 (4.50, 9.14, 128.89 ppm): 4 chemical-shift based assignments, quality = 0.375, support = 3.42, residual support = 6.39: O HA VAL 107 - HN VAL 108 2.21 +/- 0.04 99.998% * 97.0388% (0.38 3.42 6.39) = 100.000% kept HA ALA 91 - HN VAL 108 15.01 +/- 1.02 0.001% * 0.9167% (0.61 0.02 0.02) = 0.000% HA PRO 52 - HN VAL 108 15.13 +/- 1.68 0.001% * 0.6493% (0.43 0.02 0.02) = 0.000% HA TRP 27 - HN VAL 108 22.19 +/- 0.31 0.000% * 1.3952% (0.92 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 452 (8.52, 9.27, 119.07 ppm): 2 chemical-shift based assignments, quality = 0.956, support = 4.88, residual support = 20.0: T HN ASP- 78 - HN THR 77 2.75 +/- 0.04 99.249% * 99.8609% (0.96 4.88 20.02) = 99.999% kept HN VAL 75 - HN THR 77 6.24 +/- 0.17 0.751% * 0.1391% (0.32 0.02 0.02) = 0.001% Distance limit 3.90 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 = 0.995, support = 4.88, residual support = 20.0: T HN THR 77 - HN ASP- 78 2.75 +/- 0.04 100.000% *100.0000% (1.00 4.88 20.02) = 100.000% kept Distance limit 3.99 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 = 0.98, support = 3.82, residual support = 15.7: T HN GLU- 79 - HN ASP- 78 2.39 +/- 0.05 99.987% * 99.6446% (0.98 3.82 15.73) = 100.000% kept HN THR 94 - HN ASP- 78 10.71 +/- 0.32 0.013% * 0.3554% (0.67 0.02 0.02) = 0.000% Distance limit 3.18 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 = 0.509, support = 3.82, residual support = 15.7: T HN ASP- 78 - HN GLU- 79 2.39 +/- 0.05 99.951% * 99.4786% (0.51 3.82 15.73) = 100.000% kept HN VAL 75 - HN GLU- 79 8.52 +/- 0.17 0.049% * 0.5214% (0.51 0.02 0.02) = 0.000% Distance limit 3.24 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 = 0.597, support = 3.97, residual support = 45.2: O HA GLU- 79 - HN GLU- 79 2.89 +/- 0.02 97.565% * 97.9479% (0.60 3.97 45.21) = 99.996% kept HB THR 77 - HN GLU- 79 5.48 +/- 0.45 2.376% * 0.1636% (0.20 0.02 0.02) = 0.004% HA SER 85 - HN GLU- 79 11.27 +/- 0.46 0.029% * 0.1636% (0.20 0.02 0.02) = 0.000% HA ASP- 44 - HN GLU- 79 12.00 +/- 0.25 0.019% * 0.1188% (0.14 0.02 0.02) = 0.000% HA ALA 57 - HN GLU- 79 14.53 +/- 0.45 0.006% * 0.2752% (0.33 0.02 0.02) = 0.000% HA1 GLY 51 - HN GLU- 79 16.83 +/- 0.92 0.003% * 0.4818% (0.58 0.02 0.02) = 0.000% HA ILE 103 - HN GLU- 79 18.43 +/- 0.59 0.001% * 0.2453% (0.30 0.02 0.02) = 0.000% HA THR 39 - HN GLU- 79 22.02 +/- 0.35 0.001% * 0.5040% (0.61 0.02 0.02) = 0.000% HA MET 11 - HN GLU- 79 28.88 +/- 4.86 0.000% * 0.0997% (0.12 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 459 (4.86, 8.02, 121.50 ppm): 2 chemical-shift based assignments, quality = 0.595, support = 0.0199, residual support = 0.0199: HA PHE 45 - HN GLU- 79 8.08 +/- 0.30 98.162% * 80.6121% (0.60 0.02 0.02) = 99.552% kept HA VAL 41 - HN GLU- 79 15.74 +/- 0.34 1.838% * 19.3879% (0.14 0.02 0.02) = 0.448% Distance limit 5.01 A violated in 20 structures by 3.07 A, eliminated. Peak unassigned. Peak 460 (5.00, 9.27, 119.07 ppm): 2 chemical-shift based assignments, quality = 0.236, support = 4.21, residual support = 10.9: O HA ASP- 76 - HN THR 77 2.28 +/- 0.02 100.000% * 98.5576% (0.24 4.21 10.87) = 100.000% kept HA LEU 67 - HN THR 77 21.29 +/- 0.62 0.000% * 1.4424% (0.73 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 461 (4.58, 9.27, 119.07 ppm): 6 chemical-shift based assignments, quality = 0.616, support = 0.0193, residual support = 0.0193: HA CYS 50 - HN THR 77 8.86 +/- 0.65 21.018% * 27.4923% (0.96 0.02 0.02) = 43.866% kept HA ALA 47 - HN THR 77 7.22 +/- 0.59 68.382% * 7.9957% (0.28 0.02 0.02) = 41.507% kept HA TRP 49 - HN THR 77 10.68 +/- 0.93 7.085% * 20.8824% (0.73 0.02 0.02) = 11.231% kept HA CYS 21 - HN THR 77 13.15 +/- 0.43 2.045% * 12.3531% (0.43 0.02 0.02) = 1.917% HA1 GLY 109 - HN THR 77 16.63 +/- 1.27 0.574% * 26.5467% (0.92 0.02 0.02) = 1.156% HA VAL 108 - HN THR 77 15.07 +/- 0.79 0.897% * 4.7299% (0.16 0.02 0.02) = 0.322% Distance limit 4.76 A violated in 20 structures by 2.04 A, eliminated. Peak unassigned. Peak 462 (4.45, 9.27, 119.07 ppm): 4 chemical-shift based assignments, quality = 0.499, support = 0.02, residual support = 0.02: HA GLN 90 - HN THR 77 9.44 +/- 1.10 78.530% * 19.8879% (0.43 0.02 0.02) = 71.872% kept HA VAL 42 - HN THR 77 12.94 +/- 0.27 13.147% * 33.6197% (0.73 0.02 0.02) = 20.341% kept HA PHE 55 - HN THR 77 16.61 +/- 0.46 2.993% * 33.6197% (0.73 0.02 0.02) = 4.630% kept HA ALA 110 - HN THR 77 15.26 +/- 0.86 5.330% * 12.8727% (0.28 0.02 0.02) = 3.157% kept Distance limit 4.63 A violated in 20 structures by 4.40 A, eliminated. Peak unassigned. Peak 463 (4.29, 9.27, 119.07 ppm): 8 chemical-shift based assignments, quality = 0.546, support = 3.84, residual support = 33.6: O HB THR 77 - HN THR 77 3.47 +/- 0.03 99.422% * 96.2632% (0.55 3.84 33.59) = 99.996% kept HA ASP- 44 - HN THR 77 8.48 +/- 0.28 0.478% * 0.6117% (0.67 0.02 0.02) = 0.003% HA SER 85 - HN THR 77 11.78 +/- 0.47 0.067% * 0.5008% (0.55 0.02 0.02) = 0.000% HA ASP- 86 - HN THR 77 14.23 +/- 0.47 0.021% * 0.5562% (0.61 0.02 0.02) = 0.000% HA ILE 103 - HN THR 77 16.70 +/- 0.53 0.008% * 0.3442% (0.38 0.02 0.02) = 0.000% HA MET 11 - HN THR 77 28.68 +/- 4.87 0.001% * 0.6659% (0.73 0.02 0.02) = 0.000% HA GLU- 14 - HN THR 77 23.74 +/- 1.80 0.001% * 0.4464% (0.49 0.02 0.02) = 0.000% HA ALA 12 - HN THR 77 27.70 +/- 3.19 0.001% * 0.6117% (0.67 0.02 0.02) = 0.000% Distance limit 4.63 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 = 0.375, support = 4.16, residual support = 21.4: T HN LEU 80 - HN LYS+ 81 3.29 +/- 0.44 96.112% * 98.0976% (0.38 4.16 21.42) = 99.991% kept HN SER 85 - HN LYS+ 81 5.84 +/- 0.27 3.864% * 0.2068% (0.16 0.02 0.02) = 0.008% HN GLN 32 - HN LYS+ 81 15.22 +/- 0.49 0.014% * 0.8387% (0.67 0.02 0.02) = 0.000% T HN ALA 34 - HN LYS+ 81 17.54 +/- 0.41 0.006% * 0.6867% (0.55 0.02 0.02) = 0.000% HN CYS 53 - HN LYS+ 81 17.44 +/- 1.07 0.005% * 0.1702% (0.14 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 466 (8.64, 7.29, 121.74 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.8, residual support = 11.8: T HN SER 82 - HN LYS+ 81 2.68 +/- 0.22 100.000% * 99.8762% (1.00 3.80 11.80) = 100.000% kept HN GLY 16 - HN LYS+ 81 22.16 +/- 0.43 0.000% * 0.1238% (0.24 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 467 (4.82, 7.29, 121.74 ppm): 4 chemical-shift based assignments, quality = 0.429, support = 4.58, residual support = 21.4: O HA LEU 80 - HN LYS+ 81 2.96 +/- 0.41 93.825% * 97.9363% (0.43 4.58 21.42) = 99.944% kept HA ASP- 78 - HN LYS+ 81 5.67 +/- 0.83 5.331% * 0.8780% (0.88 0.02 0.75) = 0.051% HA THR 23 - HN LYS+ 81 7.66 +/- 0.41 0.344% * 0.9511% (0.96 0.02 0.02) = 0.004% HB THR 23 - HN LYS+ 81 7.20 +/- 0.68 0.500% * 0.2345% (0.24 0.02 0.02) = 0.001% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 468 (4.10, 7.29, 121.74 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 5.03, residual support = 87.7: O HA LYS+ 81 - HN LYS+ 81 2.78 +/- 0.08 99.999% * 99.1812% (0.98 5.03 87.68) = 100.000% kept HA ARG+ 54 - HN LYS+ 81 20.18 +/- 0.97 0.001% * 0.1957% (0.49 0.02 0.02) = 0.000% HA GLU- 36 - HN LYS+ 81 23.71 +/- 0.55 0.000% * 0.3549% (0.88 0.02 0.02) = 0.000% HA ALA 124 - HN LYS+ 81 29.16 +/- 0.72 0.000% * 0.2682% (0.67 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 469 (4.17, 8.64, 114.33 ppm): 3 chemical-shift based assignments, quality = 0.606, support = 0.0197, residual support = 0.0197: HA GLU- 25 - HN SER 82 8.68 +/- 0.61 97.165% * 24.4013% (0.61 0.02 0.02) = 95.699% kept HA ILE 19 - HN SER 82 16.99 +/- 0.59 1.881% * 37.1379% (0.92 0.02 0.02) = 2.820% kept HA CYS 53 - HN SER 82 19.12 +/- 0.65 0.954% * 38.4607% (0.96 0.02 0.02) = 1.481% Distance limit 3.90 A violated in 20 structures by 4.75 A, eliminated. Peak unassigned. Peak 470 (4.78, 8.64, 114.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 471 (6.59, 8.64, 114.33 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.66, residual support = 16.7: T HN VAL 83 - HN SER 82 2.73 +/- 0.04 99.998% * 99.7914% (1.00 4.66 16.66) = 100.000% kept HN CYS 50 - HN SER 82 16.88 +/- 0.79 0.002% * 0.2086% (0.49 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 472 (7.29, 8.64, 114.33 ppm): 2 chemical-shift based assignments, quality = 0.995, support = 3.8, residual support = 11.8: HN LYS+ 81 - HN SER 82 2.68 +/- 0.22 99.997% * 99.6805% (1.00 3.80 11.80) = 100.000% kept QD PHE 60 - HN SER 82 15.12 +/- 0.46 0.003% * 0.3195% (0.61 0.02 0.02) = 0.000% Distance limit 3.83 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 = 0.74, support = 6.63, residual support = 35.7: T HN ALA 84 - HN VAL 83 2.58 +/- 0.14 99.996% * 99.2489% (0.74 6.63 35.65) = 100.000% kept HE21 GLN 32 - HN VAL 83 15.45 +/- 1.46 0.003% * 0.2038% (0.50 0.02 0.02) = 0.000% HN LYS+ 111 - HN VAL 83 22.48 +/- 0.85 0.000% * 0.2995% (0.74 0.02 0.02) = 0.000% HN ILE 56 - HN VAL 83 20.70 +/- 0.40 0.000% * 0.1487% (0.37 0.02 0.02) = 0.000% HN LEU 63 - HN VAL 83 21.16 +/- 0.37 0.000% * 0.0992% (0.25 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 474 (8.64, 6.59, 123.60 ppm): 2 chemical-shift based assignments, quality = 0.755, support = 4.66, residual support = 16.7: T HN SER 82 - HN VAL 83 2.73 +/- 0.04 100.000% * 99.8988% (0.75 4.66 16.66) = 100.000% kept HN GLY 16 - HN VAL 83 21.10 +/- 0.62 0.000% * 0.1012% (0.18 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 475 (8.05, 7.58, 119.96 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.77, residual support = 17.4: T HN SER 85 - HN ALA 84 2.75 +/- 0.11 99.993% * 99.6086% (0.98 3.77 17.35) = 100.000% kept HN GLN 32 - HN ALA 84 13.74 +/- 0.38 0.007% * 0.3914% (0.73 0.02 0.02) = 0.000% Distance limit 3.67 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 = 6.63, residual support = 35.7: T HN VAL 83 - HN ALA 84 2.58 +/- 0.14 99.998% * 99.8533% (1.00 6.63 35.65) = 100.000% kept HN CYS 50 - HN ALA 84 15.36 +/- 0.48 0.002% * 0.1467% (0.49 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 477 (4.11, 7.58, 119.96 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 0.85, residual support = 0.85: HA LYS+ 81 - HN ALA 84 3.31 +/- 0.12 99.816% * 90.4885% (0.61 0.85 0.85) = 99.999% kept HA ASN 28 - HN ALA 84 9.60 +/- 0.39 0.176% * 0.6946% (0.20 0.02 0.02) = 0.001% HA ARG+ 54 - HN ALA 84 20.27 +/- 0.57 0.002% * 3.2399% (0.92 0.02 0.02) = 0.000% HA GLU- 36 - HN ALA 84 21.49 +/- 0.50 0.001% * 1.5076% (0.43 0.02 0.02) = 0.000% HA LEU 115 - HN ALA 84 18.41 +/- 0.57 0.004% * 0.5773% (0.16 0.02 0.02) = 0.000% HA ALA 124 - HN ALA 84 26.26 +/- 0.71 0.000% * 3.4922% (1.00 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 478 (4.16, 6.59, 123.60 ppm): 4 chemical-shift based assignments, quality = 0.245, support = 0.02, residual support = 0.02: HA GLU- 25 - HN VAL 83 8.92 +/- 0.53 77.648% * 8.5840% (0.12 0.02 0.02) = 53.466% kept HA THR 26 - HN VAL 83 11.31 +/- 0.31 18.849% * 25.4039% (0.37 0.02 0.02) = 38.410% kept HA ILE 19 - HN VAL 83 16.07 +/- 0.66 2.429% * 22.4189% (0.32 0.02 0.02) = 4.368% kept HA CYS 53 - HN VAL 83 18.37 +/- 0.54 1.074% * 43.5932% (0.63 0.02 0.02) = 3.757% kept Distance limit 4.60 A violated in 20 structures by 3.95 A, eliminated. Peak unassigned. Peak 479 (8.06, 6.59, 123.60 ppm): 3 chemical-shift based assignments, quality = 0.412, support = 2.6, residual support = 5.21: T HN SER 85 - HN VAL 83 4.08 +/- 0.18 99.780% * 98.3954% (0.41 2.60 5.21) = 99.998% kept HN GLN 32 - HN VAL 83 11.93 +/- 0.24 0.165% * 1.3769% (0.75 0.02 0.02) = 0.002% HN ALA 34 - HN VAL 83 14.37 +/- 0.28 0.054% * 0.2276% (0.12 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 480 (8.63, 7.58, 119.96 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 3.45, residual support = 3.84: HN SER 82 - HN ALA 84 4.08 +/- 0.20 97.548% * 99.5016% (0.73 3.45 3.84) = 99.992% kept HN GLN 90 - HN ALA 84 7.97 +/- 1.01 2.329% * 0.3412% (0.43 0.02 0.02) = 0.008% HN ILE 103 - HN ALA 84 12.79 +/- 1.10 0.124% * 0.1572% (0.20 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 481 (8.32, 8.05, 111.48 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 3.21, residual support = 12.8: HN ASP- 86 - HN SER 85 2.64 +/- 0.10 99.993% * 97.6770% (0.61 3.21 12.83) = 100.000% kept HN GLN 30 - HN SER 85 14.39 +/- 0.42 0.004% * 0.7288% (0.73 0.02 0.02) = 0.000% HN LYS+ 99 - HN SER 85 15.85 +/- 0.62 0.002% * 0.3767% (0.38 0.02 0.02) = 0.000% HE1 HIS 122 - HN SER 85 17.85 +/- 0.46 0.001% * 0.4886% (0.49 0.02 0.02) = 0.000% HN GLU- 14 - HN SER 85 30.18 +/- 1.43 0.000% * 0.7288% (0.73 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 482 (7.59, 8.05, 111.48 ppm): 5 chemical-shift based assignments, quality = 0.783, support = 3.77, residual support = 17.4: T HN ALA 84 - HN SER 85 2.75 +/- 0.11 99.997% * 98.1564% (0.78 3.77 17.35) = 100.000% kept HN ILE 56 - HN SER 85 20.84 +/- 0.47 0.001% * 0.6358% (0.96 0.02 0.02) = 0.000% HN LYS+ 111 - HN SER 85 21.85 +/- 0.75 0.000% * 0.5206% (0.78 0.02 0.02) = 0.000% HE21 GLN 32 - HN SER 85 18.10 +/- 1.48 0.001% * 0.1316% (0.20 0.02 0.02) = 0.000% HN LEU 63 - HN SER 85 22.89 +/- 0.40 0.000% * 0.5555% (0.84 0.02 0.02) = 0.000% Distance limit 3.61 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 = 0.726, support = 2.6, residual support = 5.21: T HN VAL 83 - HN SER 85 4.08 +/- 0.18 99.978% * 99.8571% (0.73 2.60 5.21) = 100.000% kept HN CYS 50 - HN SER 85 16.71 +/- 0.47 0.022% * 0.1429% (0.14 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 484 (4.29, 8.05, 111.48 ppm): 10 chemical-shift based assignments, quality = 0.98, support = 2.99, residual support = 16.1: O HA SER 85 - HN SER 85 2.76 +/- 0.03 97.260% * 96.7544% (0.98 2.99 16.14) = 99.996% kept HA ASP- 86 - HN SER 85 5.10 +/- 0.09 2.479% * 0.1086% (0.16 0.02 12.83) = 0.003% HB THR 77 - HN SER 85 8.32 +/- 0.71 0.156% * 0.6472% (0.98 0.02 0.02) = 0.001% HA GLU- 79 - HN SER 85 9.00 +/- 0.48 0.085% * 0.2143% (0.32 0.02 0.02) = 0.000% HA ASP- 44 - HN SER 85 12.44 +/- 0.35 0.012% * 0.6602% (1.00 0.02 0.02) = 0.000% HA ILE 103 - HN SER 85 13.67 +/- 0.54 0.007% * 0.5827% (0.88 0.02 0.02) = 0.000% HA THR 39 - HN SER 85 21.25 +/- 0.34 0.000% * 0.1556% (0.24 0.02 0.02) = 0.000% HA1 GLY 51 - HN SER 85 21.33 +/- 0.46 0.000% * 0.0894% (0.14 0.02 0.02) = 0.000% HA MET 11 - HN SER 85 34.28 +/- 4.48 0.000% * 0.6569% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HN SER 85 33.47 +/- 3.05 0.000% * 0.1307% (0.20 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 485 (4.15, 8.05, 111.48 ppm): 4 chemical-shift based assignments, quality = 0.768, support = 0.0195, residual support = 0.0195: HA THR 26 - HN SER 85 15.25 +/- 0.40 45.632% * 46.7380% (0.96 0.02 0.02) = 72.639% kept HA1 GLY 101 - HN SER 85 16.18 +/- 2.19 36.134% * 13.5930% (0.28 0.02 0.02) = 16.729% kept HA CYS 53 - HN SER 85 18.39 +/- 0.51 15.362% * 15.8720% (0.32 0.02 0.02) = 8.304% kept HA GLU- 114 - HN SER 85 24.22 +/- 0.57 2.872% * 23.7970% (0.49 0.02 0.02) = 2.328% Distance limit 4.15 A violated in 20 structures by 9.18 A, eliminated. Peak unassigned. Peak 486 (8.05, 8.31, 124.24 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.21, residual support = 12.8: T HN SER 85 - HN ASP- 86 2.64 +/- 0.10 99.994% * 99.5404% (0.98 3.21 12.83) = 100.000% kept HN GLN 32 - HN ASP- 86 13.53 +/- 0.45 0.006% * 0.4596% (0.73 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 487 (7.69, 8.31, 124.24 ppm): 3 chemical-shift based assignments, quality = 0.882, support = 3.26, residual support = 16.7: T HN TRP 87 - HN ASP- 86 2.70 +/- 0.02 100.000% * 98.7435% (0.88 3.26 16.68) = 100.000% kept HN GLN 17 - HN ASP- 86 23.80 +/- 0.54 0.000% * 0.6831% (1.00 0.02 0.02) = 0.000% HD21 ASN 69 - HN ASP- 86 25.96 +/- 1.10 0.000% * 0.5734% (0.84 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 488 (4.31, 8.31, 124.24 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 3.77, residual support = 36.8: O HA ASP- 86 - HN ASP- 86 2.73 +/- 0.01 99.997% * 98.2595% (0.73 3.77 36.75) = 100.000% kept HA LEU 104 - HN ASP- 86 15.82 +/- 0.52 0.003% * 0.6625% (0.92 0.02 0.02) = 0.000% HA GLU- 14 - HN ASP- 86 29.52 +/- 1.39 0.000% * 0.5994% (0.84 0.02 0.02) = 0.000% HA ALA 12 - HN ASP- 86 33.43 +/- 2.84 0.000% * 0.4786% (0.67 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 489 (8.31, 7.69, 117.92 ppm): 4 chemical-shift based assignments, quality = 0.995, support = 3.26, residual support = 16.7: T HN ASP- 86 - HN TRP 87 2.70 +/- 0.02 99.993% * 98.9520% (1.00 3.26 16.68) = 100.000% kept HN GLN 30 - HN TRP 87 15.07 +/- 0.45 0.003% * 0.6071% (1.00 0.02 0.02) = 0.000% HN GLU- 29 - HN TRP 87 15.10 +/- 0.40 0.003% * 0.2970% (0.49 0.02 0.02) = 0.000% HN GLU- 14 - HN TRP 87 30.44 +/- 1.30 0.000% * 0.1438% (0.24 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 490 (4.33, 7.69, 117.92 ppm): 2 chemical-shift based assignments, quality = 0.783, support = 3.84, residual support = 60.5: O HA TRP 87 - HN TRP 87 2.94 +/- 0.00 99.991% * 99.7150% (0.78 3.84 60.54) = 100.000% kept HA LEU 104 - HN TRP 87 14.05 +/- 0.54 0.009% * 0.2850% (0.43 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 491 (7.73, 10.56, 128.74 ppm): 4 chemical-shift based assignments, quality = 0.494, support = 0.0195, residual support = 56.8: HE3 TRP 87 - HE1 TRP 87 5.48 +/- 0.00 96.521% * 15.3415% (0.49 0.02 60.54) = 93.751% kept HN ALA 91 - HE1 TRP 87 10.53 +/- 0.22 1.942% * 30.8941% (0.98 0.02 0.02) = 3.799% kept HN TRP 27 - HE1 TRP 87 11.22 +/- 0.43 1.359% * 24.6694% (0.78 0.02 3.00) = 2.122% HN ALA 61 - HE1 TRP 87 15.69 +/- 0.38 0.178% * 29.0949% (0.92 0.02 0.02) = 0.328% Distance limit 3.86 A violated in 20 structures by 1.60 A, eliminated. Peak unassigned. Peak 492 (6.74, 10.56, 128.74 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 0.75, residual support = 3.0: HZ2 TRP 27 - HE1 TRP 87 4.18 +/- 0.27 100.000% *100.0000% (0.61 0.75 3.00) = 100.000% kept Distance limit 4.53 A violated in 0 structures by 0.01 A, kept. Peak 493 (4.31, 7.82, 121.71 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 0.128, residual support = 0.128: HA ASP- 86 - HN ALA 88 3.83 +/- 0.11 99.977% * 65.7242% (0.73 0.13 0.13) = 99.995% kept HA LEU 104 - HN ALA 88 15.56 +/- 0.59 0.023% * 13.0457% (0.92 0.02 0.02) = 0.005% HA GLU- 14 - HN ALA 88 32.00 +/- 1.36 0.000% * 11.8042% (0.84 0.02 0.02) = 0.000% HA ALA 12 - HN ALA 88 36.24 +/- 2.72 0.000% * 9.4259% (0.67 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.01 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 494 (4.32, 7.91, 118.70 ppm): 5 chemical-shift based assignments, quality = 0.3, support = 0.334, residual support = 12.1: HA TRP 87 - HN ILE 89 4.56 +/- 0.09 81.880% * 31.7837% (0.32 0.24 16.81) = 71.772% kept HA ASP- 86 - HN ILE 89 5.89 +/- 0.32 18.072% * 56.6166% (0.24 0.58 0.17) = 28.219% kept HA LEU 104 - HN ILE 89 15.93 +/- 0.57 0.046% * 7.2856% (0.88 0.02 0.02) = 0.009% HA GLU- 14 - HN ILE 89 30.91 +/- 1.42 0.001% * 2.6802% (0.32 0.02 0.02) = 0.000% HA ALA 12 - HN ILE 89 35.27 +/- 2.76 0.000% * 1.6338% (0.20 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 495 (7.72, 8.62, 127.39 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 6.4, residual support = 35.4: HN ALA 91 - HN GLN 90 2.12 +/- 0.31 99.990% * 99.1943% (0.84 6.40 35.41) = 100.000% kept HE3 TRP 87 - HN GLN 90 10.28 +/- 0.36 0.009% * 0.3426% (0.92 0.02 0.02) = 0.000% HN ALA 61 - HN GLN 90 19.91 +/- 0.93 0.000% * 0.3426% (0.92 0.02 0.02) = 0.000% HN TRP 27 - HN GLN 90 18.08 +/- 1.15 0.000% * 0.1205% (0.32 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 496 (4.48, 8.62, 127.39 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 3.27, residual support = 35.4: HA ALA 91 - HN GLN 90 4.27 +/- 0.12 99.883% * 98.7833% (0.73 3.27 35.41) = 99.999% kept HA VAL 107 - HN GLN 90 14.99 +/- 0.41 0.056% * 0.7678% (0.92 0.02 0.02) = 0.000% HA ALA 110 - HN GLN 90 15.60 +/- 0.56 0.044% * 0.1368% (0.16 0.02 0.02) = 0.000% HA TRP 27 - HN GLN 90 18.01 +/- 1.05 0.018% * 0.3122% (0.38 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 4 structures by 0.17 A, kept. Peak 497 (6.79, 7.39, 112.01 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 1.0, residual support = 82.4: O T HE22 GLN 90 - HE21 GLN 90 1.73 +/- 0.00 100.000% * 98.4281% (0.83 1.00 82.43) = 100.000% kept T HE22 GLN 32 - HE21 GLN 90 26.89 +/- 2.44 0.000% * 1.5719% (0.67 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 498 (7.38, 6.80, 112.00 ppm): 4 chemical-shift based assignments, quality = 0.546, support = 1.0, residual support = 82.4: O T HE21 GLN 90 - HE22 GLN 90 1.73 +/- 0.00 99.987% * 97.4305% (0.55 1.00 82.43) = 100.000% kept HD21 ASN 35 - HE22 GLN 32 7.95 +/- 0.69 0.013% * 0.5011% (0.14 0.02 3.56) = 0.000% HD21 ASN 35 - HE22 GLN 90 25.49 +/- 2.16 0.000% * 1.3393% (0.38 0.02 0.02) = 0.000% T HE21 GLN 90 - HE22 GLN 32 26.89 +/- 2.44 0.000% * 0.7291% (0.20 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 499 (8.62, 7.72, 122.85 ppm): 6 chemical-shift based assignments, quality = 0.882, support = 6.4, residual support = 35.4: T HN GLN 90 - HN ALA 91 2.12 +/- 0.31 99.995% * 99.4910% (0.88 6.40 35.41) = 100.000% kept HN GLY 109 - HN ALA 91 12.09 +/- 1.19 0.003% * 0.0831% (0.24 0.02 0.02) = 0.000% HN ILE 103 - HN ALA 91 16.71 +/- 1.39 0.000% * 0.3523% (1.00 0.02 0.02) = 0.000% HN ILE 103 - HN TRP 27 16.45 +/- 0.81 0.001% * 0.0348% (0.10 0.02 0.02) = 0.000% T HN GLN 90 - HN TRP 27 18.08 +/- 1.15 0.000% * 0.0307% (0.09 0.02 0.02) = 0.000% HN GLY 109 - HN TRP 27 23.39 +/- 0.75 0.000% * 0.0082% (0.02 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 500 (5.58, 7.72, 122.85 ppm): 2 chemical-shift based assignments, quality = 0.0547, support = 0.02, residual support = 5.68: HA LEU 73 - HN TRP 27 8.52 +/- 0.28 99.460% * 8.9805% (0.04 0.02 5.99) = 94.782% kept HA LEU 73 - HN ALA 91 20.41 +/- 0.51 0.540% * 91.0195% (0.38 0.02 0.02) = 5.218% kept Distance limit 4.73 A violated in 20 structures by 3.78 A, eliminated. Peak unassigned. Peak 501 (4.49, 7.72, 122.85 ppm): 6 chemical-shift based assignments, quality = 0.859, support = 3.83, residual support = 27.1: O HA ALA 91 - HN ALA 91 2.91 +/- 0.02 40.761% * 88.3519% (1.00 3.62 16.16) = 85.045% kept O HA TRP 27 - HN TRP 27 2.74 +/- 0.01 59.235% * 10.6909% (0.09 5.00 89.58) = 14.955% kept HA VAL 107 - HN ALA 91 15.27 +/- 1.34 0.002% * 0.4331% (0.88 0.02 0.02) = 0.000% HA TRP 27 - HN ALA 91 19.18 +/- 0.62 0.001% * 0.4331% (0.88 0.02 0.02) = 0.000% HA ALA 91 - HN TRP 27 19.73 +/- 2.55 0.001% * 0.0482% (0.10 0.02 0.02) = 0.000% HA VAL 107 - HN TRP 27 22.45 +/- 0.23 0.000% * 0.0427% (0.09 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 502 (7.73, 8.46, 118.59 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.15, residual support = 12.6: HN ALA 91 - HN MET 92 3.97 +/- 0.43 99.928% * 98.6003% (0.98 3.15 12.61) = 100.000% kept HE3 TRP 87 - HN MET 92 13.94 +/- 0.82 0.054% * 0.3107% (0.49 0.02 0.02) = 0.000% HN ALA 61 - HN MET 92 17.96 +/- 1.52 0.012% * 0.5893% (0.92 0.02 0.02) = 0.000% HN TRP 27 - HN MET 92 20.09 +/- 2.59 0.006% * 0.4997% (0.78 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 503 (4.88, 8.46, 118.59 ppm): 2 chemical-shift based assignments, quality = 0.755, support = 0.02, residual support = 0.02: HA VAL 41 - HN MET 92 19.56 +/- 1.78 73.070% * 37.7541% (0.61 0.02 0.02) = 62.203% kept HA HIS 122 - HN MET 92 23.16 +/- 0.71 26.930% * 62.2459% (1.00 0.02 0.02) = 37.797% kept Distance limit 4.39 A violated in 20 structures by 14.13 A, eliminated. Peak unassigned. Peak 504 (4.50, 8.46, 118.59 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 3.15, residual support = 12.6: O HA ALA 91 - HN MET 92 2.56 +/- 0.24 99.987% * 98.2240% (0.61 3.15 12.61) = 100.000% kept HA PRO 52 - HN MET 92 12.95 +/- 0.98 0.007% * 0.4415% (0.43 0.02 0.02) = 0.000% HA VAL 107 - HN MET 92 13.70 +/- 0.58 0.005% * 0.3857% (0.38 0.02 0.02) = 0.000% HA TRP 27 - HN MET 92 20.00 +/- 2.44 0.000% * 0.9487% (0.92 0.02 0.02) = 0.000% Distance limit 3.34 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 = 0.882, support = 3.3, residual support = 24.0: T HN PHE 45 - HN THR 94 3.51 +/- 0.11 99.792% * 99.3210% (0.88 3.30 23.96) = 99.999% kept HN ALA 110 - HN THR 94 10.05 +/- 0.81 0.208% * 0.6790% (1.00 0.02 0.02) = 0.001% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 506 (5.60, 8.03, 115.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 507 (5.04, 8.03, 115.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 508 (4.91, 8.03, 115.19 ppm): 2 chemical-shift based assignments, quality = 0.99, support = 0.0199, residual support = 0.0199: HA MET 92 - HN THR 94 5.88 +/- 0.13 98.484% * 75.3989% (1.00 0.02 0.02) = 99.500% kept HA LYS+ 74 - HN THR 94 11.85 +/- 0.49 1.516% * 24.6011% (0.32 0.02 0.02) = 0.500% Distance limit 4.03 A violated in 20 structures by 1.84 A, eliminated. Peak unassigned. Peak 509 (9.56, 9.87, 125.46 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 2.0, residual support = 29.6: HN VAL 107 - HN PHE 95 3.52 +/- 0.27 99.976% * 99.1033% (0.92 2.00 29.62) = 100.000% kept HN GLY 51 - HN PHE 95 14.29 +/- 0.71 0.024% * 0.8967% (0.84 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 510 (7.01, 9.87, 125.46 ppm): 2 chemical-shift based assignments, quality = 0.726, support = 3.87, residual support = 70.5: QD PHE 95 - HN PHE 95 3.06 +/- 0.30 99.905% * 99.4856% (0.73 3.87 70.52) = 100.000% kept HN ALA 47 - HN PHE 95 10.03 +/- 0.30 0.095% * 0.5144% (0.73 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 511 (5.96, 9.87, 125.46 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.34, residual support = 70.5: O HA PHE 95 - HN PHE 95 2.93 +/- 0.00 100.000% *100.0000% (1.00 4.34 70.52) = 100.000% kept Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 512 (4.94, 9.87, 125.46 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 3.16, residual support = 14.7: O HA THR 94 - HN PHE 95 2.38 +/- 0.08 99.995% * 99.0885% (0.38 3.16 14.69) = 100.000% kept HA LYS+ 74 - HN PHE 95 12.66 +/- 0.35 0.005% * 0.9115% (0.55 0.02 0.02) = 0.000% Distance limit 3.55 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 = 0.882, support = 3.45, residual support = 6.89: O HA PHE 95 - HN MET 96 2.19 +/- 0.00 100.000% *100.0000% (0.88 3.45 6.89) = 100.000% kept Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 514 (5.31, 9.32, 123.66 ppm): 1 chemical-shift based assignment, quality = 0.865, support = 3.76, residual support = 107.8: O HA MET 96 - HN MET 96 2.92 +/- 0.00 100.000% *100.0000% (0.87 3.76 107.82) = 100.000% kept Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 515 (7.80, 8.40, 123.79 ppm): 1 chemical-shift based assignment, quality = 0.995, support = 4.96, residual support = 60.4: T HN ASP- 105 - HN PHE 97 3.34 +/- 0.28 100.000% *100.0000% (1.00 4.96 60.38) = 100.000% kept Distance limit 4.55 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 = 0.607, support = 3.73, residual support = 55.1: QD PHE 97 - HN PHE 97 2.42 +/- 0.43 99.940% * 98.8342% (0.61 3.73 55.15) = 100.000% kept HZ3 TRP 87 - HN PHE 97 8.87 +/- 0.61 0.060% * 0.6352% (0.73 0.02 0.02) = 0.000% HE3 TRP 49 - HN PHE 97 23.22 +/- 0.92 0.000% * 0.5306% (0.61 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 517 (5.62, 8.40, 123.79 ppm): 1 chemical-shift based assignment, quality = 0.956, support = 3.34, residual support = 11.8: HA LYS+ 106 - HN PHE 97 3.27 +/- 0.35 100.000% *100.0000% (0.96 3.34 11.78) = 100.000% kept Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 518 (5.31, 8.40, 123.79 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.41, residual support = 31.1: O HA MET 96 - HN PHE 97 2.30 +/- 0.05 100.000% *100.0000% (0.98 5.41 31.07) = 100.000% kept Distance limit 3.30 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 = 0.43, support = 4.47, residual support = 17.2: T HN VAL 41 - HN LEU 98 3.55 +/- 0.24 100.000% *100.0000% (0.43 4.47 17.15) = 100.000% kept Distance limit 4.23 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 = 0.607, support = 4.09, residual support = 61.2: O HA LEU 98 - HN LEU 98 2.93 +/- 0.01 100.000% *100.0000% (0.61 4.09 61.21) = 100.000% kept Distance limit 4.47 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 = 0.956, support = 2.97, residual support = 9.35: O HA PHE 97 - HN LEU 98 2.23 +/- 0.02 100.000% *100.0000% (0.96 2.97 9.35) = 100.000% kept Distance limit 3.34 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 = 0.175, support = 0.944, residual support = 1.81: HA VAL 42 - HN LEU 98 3.26 +/- 0.25 95.423% * 19.0308% (0.16 0.77 0.66) = 85.430% kept HA LEU 40 - HN LEU 98 5.52 +/- 0.17 4.531% * 68.3229% (0.24 1.94 8.56) = 14.565% kept HA SER 37 - HN LEU 98 14.51 +/- 0.28 0.014% * 2.7602% (0.92 0.02 0.02) = 0.002% HA THR 46 - HN LEU 98 15.07 +/- 0.17 0.010% * 2.9308% (0.98 0.02 0.02) = 0.001% HA GLN 17 - HN LEU 98 15.43 +/- 0.58 0.009% * 2.7602% (0.92 0.02 0.02) = 0.001% HA PRO 58 - HN LEU 98 15.74 +/- 0.38 0.008% * 1.2844% (0.43 0.02 0.02) = 0.000% HA GLU- 15 - HN LEU 98 18.02 +/- 0.53 0.004% * 1.4554% (0.49 0.02 0.02) = 0.000% HA SER 13 - HN LEU 98 24.23 +/- 0.93 0.001% * 1.4554% (0.49 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 523 (7.77, 8.33, 118.17 ppm): 3 chemical-shift based assignments, quality = 0.88, support = 0.0199, residual support = 0.0199: HN LYS+ 102 - HN LYS+ 99 3.87 +/- 0.82 99.465% * 54.3288% (0.88 0.02 0.02) = 99.733% kept HN GLU- 36 - HN LYS+ 99 10.75 +/- 0.31 0.345% * 37.3396% (0.61 0.02 0.02) = 0.238% HD1 TRP 87 - HN LYS+ 99 11.90 +/- 0.55 0.189% * 8.3316% (0.14 0.02 0.02) = 0.029% Distance limit 3.73 A violated in 13 structures by 0.45 A, eliminated. Peak unassigned. Peak 524 (5.51, 8.33, 118.17 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.39, residual support = 9.82: O HA LEU 98 - HN LYS+ 99 2.37 +/- 0.06 100.000% *100.0000% (0.98 3.39 9.82) = 100.000% kept Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 525 (4.37, 8.33, 118.17 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 4.72, residual support = 161.1: O HA LYS+ 99 - HN LYS+ 99 2.88 +/- 0.02 99.612% * 98.4737% (0.61 4.72 161.14) = 99.999% kept HA ASN 35 - HN LYS+ 99 7.37 +/- 0.35 0.368% * 0.2583% (0.38 0.02 0.02) = 0.001% HA LEU 123 - HN LYS+ 99 12.25 +/- 0.61 0.018% * 0.1362% (0.20 0.02 0.02) = 0.000% HA ASP- 113 - HN LYS+ 99 21.27 +/- 0.31 0.001% * 0.6848% (1.00 0.02 0.02) = 0.000% HA PHE 59 - HN LYS+ 99 18.42 +/- 0.24 0.001% * 0.2234% (0.32 0.02 0.02) = 0.000% HA ILE 56 - HN LYS+ 99 21.05 +/- 0.50 0.001% * 0.2234% (0.32 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 526 (8.85, 10.11, 128.03 ppm): 1 chemical-shift based assignment, quality = 0.995, support = 3.37, residual support = 13.9: T HN GLY 101 - HN GLU- 100 3.41 +/- 0.55 100.000% *100.0000% (1.00 3.37 13.91) = 100.000% kept Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 527 (4.37, 10.11, 128.03 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 6.7, residual support = 39.4: O HA LYS+ 99 - HN GLU- 100 2.18 +/- 0.00 95.659% * 99.0932% (0.98 6.70 39.38) = 99.988% kept HA ASN 35 - HN GLU- 100 3.84 +/- 0.45 4.338% * 0.2519% (0.84 0.02 0.02) = 0.012% HA LEU 123 - HN GLU- 100 12.46 +/- 0.67 0.003% * 0.1829% (0.61 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 100 23.23 +/- 0.42 0.000% * 0.2360% (0.78 0.02 0.02) = 0.000% HA ASP- 113 - HN GLU- 100 23.67 +/- 0.26 0.000% * 0.2360% (0.78 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 529 (7.77, 8.85, 104.25 ppm): 3 chemical-shift based assignments, quality = 0.882, support = 2.76, residual support = 8.28: HN LYS+ 102 - HN GLY 101 3.28 +/- 0.90 99.587% * 99.3947% (0.88 2.76 8.28) = 99.998% kept HN GLU- 36 - HN GLY 101 9.08 +/- 0.79 0.381% * 0.4949% (0.61 0.02 0.02) = 0.002% HD1 TRP 87 - HN GLY 101 13.77 +/- 1.41 0.032% * 0.1104% (0.14 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 530 (8.33, 7.76, 120.90 ppm): 3 chemical-shift based assignments, quality = 0.936, support = 0.0196, residual support = 0.0196: HN LYS+ 99 - HN LYS+ 102 3.87 +/- 0.82 97.683% * 38.1564% (0.96 0.02 0.02) = 97.858% kept HE1 HIS 122 - HN LYS+ 102 7.95 +/- 0.96 2.316% * 35.2228% (0.88 0.02 0.02) = 2.142% HN GLU- 14 - HN LYS+ 102 28.07 +/- 1.52 0.001% * 26.6208% (0.67 0.02 0.02) = 0.001% Distance limit 3.89 A violated in 9 structures by 0.35 A, eliminated. Peak unassigned. Peak 531 (8.85, 7.76, 120.90 ppm): 1 chemical-shift based assignment, quality = 0.995, support = 2.76, residual support = 8.28: T HN GLY 101 - HN LYS+ 102 3.28 +/- 0.90 100.000% *100.0000% (1.00 2.76 8.28) = 100.000% kept Distance limit 3.84 A violated in 0 structures by 0.03 A, kept. Peak 532 (10.10, 8.85, 104.25 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 3.37, residual support = 13.9: T HN GLU- 100 - HN GLY 101 3.41 +/- 0.55 100.000% *100.0000% (0.61 3.37 13.91) = 100.000% kept Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 533 (4.37, 8.85, 104.25 ppm): 5 chemical-shift based assignments, quality = 0.978, support = 1.43, residual support = 1.42: HA LYS+ 99 - HN GLY 101 4.19 +/- 0.57 84.865% * 95.8843% (0.98 1.43 1.43) = 99.788% kept HA ASN 35 - HN GLY 101 5.67 +/- 0.71 15.049% * 1.1432% (0.84 0.02 0.02) = 0.211% HA LEU 123 - HN GLY 101 14.10 +/- 0.71 0.080% * 0.8301% (0.61 0.02 0.02) = 0.001% HA ASP- 113 - HN GLY 101 24.20 +/- 0.46 0.003% * 1.0712% (0.78 0.02 0.02) = 0.000% HA ILE 56 - HN GLY 101 24.00 +/- 0.93 0.003% * 1.0712% (0.78 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 534 (4.14, 8.85, 104.25 ppm): 6 chemical-shift based assignments, quality = 0.995, support = 2.86, residual support = 9.44: O HA1 GLY 101 - HN GLY 101 2.73 +/- 0.16 99.871% * 97.5489% (1.00 2.86 9.44) = 99.999% kept HA ALA 34 - HN GLY 101 8.69 +/- 1.12 0.112% * 0.6331% (0.92 0.02 0.02) = 0.001% HA ASN 28 - HN GLY 101 12.64 +/- 1.88 0.013% * 0.4574% (0.67 0.02 0.02) = 0.000% HA LEU 115 - HN GLY 101 18.34 +/- 0.54 0.001% * 0.4980% (0.73 0.02 0.02) = 0.000% HA THR 26 - HN GLY 101 16.84 +/- 1.76 0.002% * 0.2574% (0.38 0.02 0.02) = 0.000% HA GLU- 114 - HN GLY 101 21.04 +/- 0.49 0.001% * 0.6052% (0.88 0.02 0.02) = 0.000% Distance limit 4.08 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 = 0.198, support = 6.61, residual support = 36.7: HN LEU 104 - HN ILE 103 4.38 +/- 0.20 99.973% * 98.5588% (0.20 6.61 36.69) = 100.000% kept HN PHE 72 - HN ILE 103 17.32 +/- 0.50 0.027% * 1.4412% (0.96 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 536 (4.60, 8.62, 122.05 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 5.09, residual support = 15.8: O HA LYS+ 102 - HN ILE 103 2.43 +/- 0.06 100.000% * 99.7334% (0.92 5.09 15.76) = 100.000% kept HA CYS 21 - HN ILE 103 19.17 +/- 0.70 0.000% * 0.1825% (0.43 0.02 0.02) = 0.000% HA TRP 49 - HN ILE 103 26.61 +/- 1.01 0.000% * 0.0841% (0.20 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 537 (4.28, 8.62, 122.05 ppm): 9 chemical-shift based assignments, quality = 0.956, support = 7.0, residual support = 125.2: O HA ILE 103 - HN ILE 103 2.63 +/- 0.19 99.976% * 98.4887% (0.96 7.00 125.16) = 100.000% kept HA ASP- 44 - HN ILE 103 12.48 +/- 0.74 0.009% * 0.2137% (0.73 0.02 0.02) = 0.000% HA SER 85 - HN ILE 103 13.32 +/- 0.89 0.007% * 0.2458% (0.84 0.02 0.02) = 0.000% HA THR 39 - HN ILE 103 13.77 +/- 0.49 0.005% * 0.1963% (0.67 0.02 0.02) = 0.000% HB THR 77 - HN ILE 103 17.52 +/- 1.26 0.001% * 0.2458% (0.84 0.02 0.02) = 0.000% HA GLU- 79 - HN ILE 103 20.02 +/- 1.17 0.001% * 0.2303% (0.78 0.02 0.02) = 0.000% HA ALA 57 - HN ILE 103 18.00 +/- 0.78 0.001% * 0.0398% (0.14 0.02 0.02) = 0.000% HA1 GLY 51 - HN ILE 103 27.16 +/- 1.20 0.000% * 0.1432% (0.49 0.02 0.02) = 0.000% HA MET 11 - HN ILE 103 33.52 +/- 3.48 0.000% * 0.1963% (0.67 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 538 (7.80, 9.38, 128.74 ppm): 1 chemical-shift based assignment, quality = 0.995, support = 5.1, residual support = 18.9: T HN ASP- 105 - HN LEU 104 2.10 +/- 0.14 100.000% *100.0000% (1.00 5.10 18.92) = 100.000% kept Distance limit 3.60 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 = 0.607, support = 2.13, residual support = 5.02: HA LEU 98 - HN LEU 104 2.46 +/- 0.31 100.000% *100.0000% (0.61 2.13 5.02) = 100.000% kept Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 540 (4.29, 9.38, 128.74 ppm): 10 chemical-shift based assignments, quality = 0.882, support = 6.92, residual support = 36.7: O HA ILE 103 - HN LEU 104 2.19 +/- 0.02 99.987% * 98.3846% (0.88 6.92 36.69) = 100.000% kept HA ASP- 44 - HN LEU 104 11.00 +/- 0.24 0.006% * 0.3222% (1.00 0.02 0.02) = 0.000% HA THR 39 - HN LEU 104 12.02 +/- 0.31 0.004% * 0.0760% (0.24 0.02 0.02) = 0.000% HA SER 85 - HN LEU 104 16.07 +/- 0.48 0.001% * 0.3158% (0.98 0.02 0.02) = 0.000% HB THR 77 - HN LEU 104 18.17 +/- 0.68 0.000% * 0.3158% (0.98 0.02 0.02) = 0.000% HA ASP- 86 - HN LEU 104 13.54 +/- 0.47 0.002% * 0.0530% (0.16 0.02 0.02) = 0.000% HA GLU- 79 - HN LEU 104 21.39 +/- 0.61 0.000% * 0.1046% (0.32 0.02 0.02) = 0.000% HA MET 11 - HN LEU 104 31.68 +/- 3.00 0.000% * 0.3206% (1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HN LEU 104 26.04 +/- 0.68 0.000% * 0.0436% (0.14 0.02 0.02) = 0.000% HA ALA 12 - HN LEU 104 30.35 +/- 1.69 0.000% * 0.0638% (0.20 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 541 (8.39, 7.80, 116.22 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 4.96, residual support = 60.4: T HN PHE 97 - HN ASP- 105 3.34 +/- 0.28 99.964% * 99.1994% (0.49 4.96 60.38) = 100.000% kept HN LEU 115 - HN ASP- 105 12.79 +/- 0.23 0.036% * 0.4003% (0.49 0.02 0.02) = 0.000% HN ALA 12 - HN ASP- 105 30.47 +/- 2.04 0.000% * 0.4003% (0.49 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 542 (9.39, 7.80, 116.22 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 5.1, residual support = 18.9: T HN LEU 104 - HN ASP- 105 2.10 +/- 0.14 100.000% *100.0000% (0.73 5.10 18.92) = 100.000% kept Distance limit 3.55 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 = 0.882, support = 4.81, residual support = 117.3: O HA LYS+ 106 - HN LYS+ 106 2.88 +/- 0.02 100.000% *100.0000% (0.88 4.81 117.29) = 100.000% kept Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 544 (4.80, 8.97, 118.18 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 2.82, residual support = 11.6: O HA ASP- 105 - HN LYS+ 106 2.46 +/- 0.04 99.999% * 98.1614% (0.84 2.82 11.58) = 100.000% kept HA LEU 80 - HN LYS+ 106 19.27 +/- 0.72 0.000% * 0.7368% (0.88 0.02 0.02) = 0.000% HB THR 23 - HN LYS+ 106 23.39 +/- 0.36 0.000% * 0.8307% (1.00 0.02 0.02) = 0.000% HA THR 23 - HN LYS+ 106 21.01 +/- 0.36 0.000% * 0.2711% (0.32 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 545 (4.80, 7.80, 116.22 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 3.79, residual support = 33.4: O HA ASP- 105 - HN ASP- 105 2.90 +/- 0.02 99.996% * 98.6292% (0.84 3.79 33.43) = 100.000% kept HA LEU 80 - HN ASP- 105 17.53 +/- 0.77 0.002% * 0.5493% (0.88 0.02 0.02) = 0.000% HB THR 23 - HN ASP- 105 21.23 +/- 0.39 0.001% * 0.6194% (1.00 0.02 0.02) = 0.000% HA THR 23 - HN ASP- 105 18.92 +/- 0.43 0.001% * 0.2021% (0.32 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 546 (4.29, 7.80, 116.22 ppm): 8 chemical-shift based assignments, quality = 0.375, support = 1.51, residual support = 1.51: HA ILE 103 - HN ASP- 105 3.75 +/- 0.12 99.694% * 86.9970% (0.38 1.51 1.51) = 99.993% kept HA ASP- 44 - HN ASP- 105 10.17 +/- 0.24 0.255% * 2.0428% (0.67 0.02 0.02) = 0.006% HA ASP- 86 - HN ASP- 105 14.72 +/- 0.44 0.028% * 1.8576% (0.61 0.02 0.02) = 0.001% HA SER 85 - HN ASP- 105 16.74 +/- 0.49 0.013% * 1.6725% (0.55 0.02 0.02) = 0.000% HB THR 77 - HN ASP- 105 18.01 +/- 0.64 0.008% * 1.6725% (0.55 0.02 0.02) = 0.000% HA GLU- 14 - HN ASP- 105 24.84 +/- 0.79 0.001% * 1.4908% (0.49 0.02 0.02) = 0.000% HA ALA 12 - HN ASP- 105 30.37 +/- 1.52 0.000% * 2.0428% (0.67 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 105 31.80 +/- 2.89 0.000% * 2.2240% (0.73 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 547 (7.14, 9.57, 125.50 ppm): 2 chemical-shift based assignments, quality = 0.726, support = 1.5, residual support = 2.49: QD PHE 97 - HN VAL 107 3.95 +/- 0.51 99.896% * 98.8986% (0.73 1.50 2.49) = 99.999% kept HZ3 TRP 87 - HN VAL 107 12.76 +/- 0.57 0.104% * 1.1014% (0.61 0.02 0.02) = 0.001% Distance limit 4.77 A violated in 0 structures by 0.01 A, kept. Peak 548 (5.62, 9.57, 125.50 ppm): 1 chemical-shift based assignment, quality = 0.956, support = 3.82, residual support = 23.2: O HA LYS+ 106 - HN VAL 107 2.24 +/- 0.06 100.000% *100.0000% (0.96 3.82 23.24) = 100.000% kept Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 549 (4.49, 9.57, 125.50 ppm): 3 chemical-shift based assignments, quality = 0.882, support = 3.66, residual support = 51.0: O HA VAL 107 - HN VAL 107 2.94 +/- 0.00 99.990% * 98.8499% (0.88 3.66 50.96) = 100.000% kept HA ALA 91 - HN VAL 107 14.24 +/- 0.49 0.008% * 0.6095% (1.00 0.02 0.02) = 0.000% HA TRP 27 - HN VAL 107 17.96 +/- 0.25 0.002% * 0.5406% (0.88 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 550 (7.14, 7.80, 116.22 ppm): 2 chemical-shift based assignments, quality = 0.726, support = 5.3, residual support = 60.4: QD PHE 97 - HN ASP- 105 4.17 +/- 0.31 99.419% * 99.6858% (0.73 5.30 60.38) = 99.998% kept HZ3 TRP 87 - HN ASP- 105 9.99 +/- 0.44 0.581% * 0.3142% (0.61 0.02 0.02) = 0.002% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 551 (4.93, 8.60, 114.88 ppm): 2 chemical-shift based assignments, quality = 0.219, support = 0.02, residual support = 0.02: HA MET 92 - HN GLY 109 9.39 +/- 0.70 96.837% * 14.6790% (0.12 0.02 0.02) = 84.042% kept HA LYS+ 74 - HN GLY 109 16.77 +/- 0.71 3.163% * 85.3210% (0.72 0.02 0.02) = 15.958% kept Distance limit 4.71 A violated in 20 structures by 4.63 A, eliminated. Peak unassigned. Peak 552 (4.58, 8.60, 114.88 ppm): 6 chemical-shift based assignments, quality = 0.452, support = 2.07, residual support = 7.01: O HA1 GLY 109 - HN GLY 109 2.57 +/- 0.06 27.908% * 75.6591% (0.70 1.63 9.09) = 57.174% kept O HA VAL 108 - HN GLY 109 2.19 +/- 0.02 72.084% * 21.9413% (0.12 2.66 4.23) = 42.826% kept HA CYS 50 - HN GLY 109 12.53 +/- 1.20 0.003% * 0.9600% (0.72 0.02 0.02) = 0.000% HA ALA 47 - HN GLY 109 11.35 +/- 1.12 0.005% * 0.2792% (0.21 0.02 0.02) = 0.000% HA TRP 49 - HN GLY 109 16.80 +/- 1.21 0.000% * 0.7292% (0.55 0.02 0.02) = 0.000% HA CYS 21 - HN GLY 109 24.23 +/- 0.67 0.000% * 0.4313% (0.32 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 553 (7.59, 8.75, 122.21 ppm): 5 chemical-shift based assignments, quality = 0.783, support = 2.6, residual support = 7.81: T HN LYS+ 111 - HN ALA 110 2.44 +/- 0.52 98.799% * 97.3513% (0.78 2.60 7.81) = 99.989% kept HN ILE 56 - HN ALA 110 8.13 +/- 1.11 1.193% * 0.9135% (0.96 0.02 5.03) = 0.011% HN LEU 63 - HN ALA 110 14.89 +/- 0.75 0.007% * 0.7981% (0.84 0.02 0.02) = 0.000% HN ALA 84 - HN ALA 110 20.14 +/- 0.80 0.001% * 0.7479% (0.78 0.02 0.02) = 0.000% HE21 GLN 32 - HN ALA 110 33.17 +/- 0.93 0.000% * 0.1891% (0.20 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 554 (4.57, 8.75, 122.21 ppm): 5 chemical-shift based assignments, quality = 0.429, support = 1.76, residual support = 5.52: O HA1 GLY 109 - HN ALA 110 3.02 +/- 0.31 98.146% * 94.7155% (0.43 1.76 5.52) = 99.970% kept HA VAL 108 - HN ALA 110 6.09 +/- 0.22 1.817% * 1.5178% (0.61 0.02 0.02) = 0.030% HA ALA 47 - HN ALA 110 13.24 +/- 1.03 0.016% * 1.9587% (0.78 0.02 0.02) = 0.000% HA CYS 50 - HN ALA 110 12.96 +/- 1.24 0.018% * 1.2181% (0.49 0.02 0.02) = 0.000% HA TRP 49 - HN ALA 110 17.45 +/- 1.26 0.003% * 0.5899% (0.24 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 555 (4.49, 8.75, 122.21 ppm): 3 chemical-shift based assignments, quality = 0.863, support = 0.0196, residual support = 0.0196: HA VAL 107 - HN ALA 110 7.77 +/- 0.42 97.993% * 31.9745% (0.88 0.02 0.02) = 97.754% kept HA ALA 91 - HN ALA 110 15.25 +/- 0.91 1.914% * 36.0511% (1.00 0.02 0.02) = 2.152% HA TRP 27 - HN ALA 110 24.92 +/- 0.76 0.093% * 31.9745% (0.88 0.02 0.02) = 0.093% Distance limit 4.06 A violated in 20 structures by 3.71 A, eliminated. Peak unassigned. Peak 556 (8.49, 7.58, 125.75 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 4.87, residual support = 23.7: T HN LYS+ 112 - HN LYS+ 111 4.23 +/- 0.13 99.991% * 99.5575% (0.98 4.87 23.66) = 100.000% kept HN LYS+ 74 - HN LYS+ 111 20.33 +/- 0.89 0.008% * 0.1160% (0.28 0.02 0.02) = 0.000% HN MET 11 - HN LYS+ 111 36.27 +/- 3.41 0.000% * 0.3265% (0.78 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.01 A, kept. Peak 557 (8.75, 7.58, 125.75 ppm): 2 chemical-shift based assignments, quality = 0.995, support = 2.6, residual support = 7.81: T HN ALA 110 - HN LYS+ 111 2.44 +/- 0.52 99.988% * 99.3232% (1.00 2.60 7.81) = 100.000% kept HN PHE 45 - HN LYS+ 111 11.82 +/- 0.74 0.012% * 0.6768% (0.88 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 558 (6.86, 7.58, 125.75 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 0.02, residual support = 0.02: QD PHE 45 - HN LYS+ 111 12.42 +/- 0.59 100.000% *100.0000% (1.00 0.02 0.02) = 100.000% kept Distance limit 4.79 A violated in 20 structures by 7.63 A, eliminated. Peak unassigned. Peak 559 (4.48, 7.58, 125.75 ppm): 4 chemical-shift based assignments, quality = 0.164, support = 2.6, residual support = 7.81: O HA ALA 110 - HN LYS+ 111 2.87 +/- 0.23 99.621% * 91.3593% (0.16 2.60 7.81) = 99.984% kept HA VAL 107 - HN LYS+ 111 7.27 +/- 0.45 0.376% * 3.9398% (0.92 0.02 0.02) = 0.016% HA ALA 91 - HN LYS+ 111 16.59 +/- 0.83 0.003% * 3.0991% (0.73 0.02 0.02) = 0.000% HA TRP 27 - HN LYS+ 111 24.39 +/- 0.75 0.000% * 1.6018% (0.38 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 1 structures by 0.03 A, kept. Peak 560 (4.54, 8.49, 124.18 ppm): 3 chemical-shift based assignments, quality = 0.236, support = 6.97, residual support = 23.7: O HA LYS+ 111 - HN LYS+ 112 2.19 +/- 0.01 99.992% * 99.4644% (0.24 6.97 23.66) = 100.000% kept HA VAL 108 - HN LYS+ 112 10.60 +/- 0.23 0.008% * 0.3365% (0.28 0.02 0.02) = 0.000% HA ALA 47 - HN LYS+ 112 15.82 +/- 0.68 0.001% * 0.1991% (0.16 0.02 0.02) = 0.000% Distance limit 3.14 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 = 0.752, support = 3.23, residual support = 16.1: T HN GLU- 114 - HN ASP- 113 2.80 +/- 0.09 95.818% * 98.8764% (0.75 3.23 16.10) = 99.977% kept HN GLN 116 - HN ASP- 113 4.83 +/- 0.21 3.929% * 0.5436% (0.67 0.02 1.49) = 0.023% HN THR 118 - HN ASP- 113 7.77 +/- 0.25 0.220% * 0.2606% (0.32 0.02 0.02) = 0.001% HN PHE 60 - HN ASP- 113 10.59 +/- 0.15 0.033% * 0.0940% (0.12 0.02 0.02) = 0.000% HN LEU 71 - HN ASP- 113 22.24 +/- 0.29 0.000% * 0.2255% (0.28 0.02 0.02) = 0.000% Distance limit 3.47 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 = 0.995, support = 3.23, residual support = 16.1: T HN ASP- 113 - HN GLU- 114 2.80 +/- 0.09 100.000% *100.0000% (1.00 3.23 16.10) = 100.000% kept Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 563 (4.15, 8.16, 121.97 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 3.86, residual support = 39.1: O HA GLU- 114 - HN GLU- 114 2.84 +/- 0.02 96.544% * 98.6330% (0.92 3.86 39.14) = 99.995% kept HA LEU 115 - HN GLU- 114 4.96 +/- 0.07 3.456% * 0.1304% (0.24 0.02 19.01) = 0.005% HA1 GLY 101 - HN GLU- 114 24.30 +/- 0.74 0.000% * 0.4016% (0.73 0.02 0.02) = 0.000% HA ALA 34 - HN GLU- 114 25.33 +/- 0.25 0.000% * 0.2376% (0.43 0.02 0.02) = 0.000% HA THR 26 - HN GLU- 114 29.73 +/- 0.25 0.000% * 0.4881% (0.88 0.02 0.02) = 0.000% HA ASN 28 - HN GLU- 114 27.41 +/- 0.32 0.000% * 0.1094% (0.20 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 564 (4.53, 8.43, 117.70 ppm): 1 chemical-shift based assignment, quality = 0.619, support = 2.09, residual support = 4.12: HA LYS+ 111 - HN ASP- 113 3.50 +/- 0.09 100.000% *100.0000% (0.62 2.09 4.12) = 100.000% kept Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 565 (4.37, 8.43, 117.70 ppm): 6 chemical-shift based assignments, quality = 0.848, support = 2.91, residual support = 12.7: O HA ASP- 113 - HN ASP- 113 2.72 +/- 0.03 99.569% * 98.7518% (0.85 2.91 12.73) = 99.999% kept HA ILE 56 - HN ASP- 113 7.27 +/- 0.37 0.291% * 0.2216% (0.28 0.02 0.02) = 0.001% HA PHE 59 - HN ASP- 113 8.14 +/- 0.15 0.139% * 0.2216% (0.28 0.02 0.02) = 0.000% HA LEU 123 - HN ASP- 113 17.33 +/- 0.24 0.001% * 0.1351% (0.17 0.02 0.02) = 0.000% HA LYS+ 99 - HN ASP- 113 22.20 +/- 0.29 0.000% * 0.4139% (0.52 0.02 0.02) = 0.000% HA ASN 35 - HN ASP- 113 27.94 +/- 0.28 0.000% * 0.2561% (0.32 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 566 (8.18, 8.40, 122.87 ppm): 4 chemical-shift based assignments, quality = 0.684, support = 5.71, residual support = 37.7: T HN GLN 116 - HN LEU 115 2.89 +/- 0.09 24.850% * 75.3669% (0.98 6.19 55.56) = 51.113% kept HN GLU- 114 - HN LEU 115 2.40 +/- 0.07 73.771% * 24.2780% (0.38 5.20 19.01) = 48.879% kept HN THR 118 - HN LEU 115 4.71 +/- 0.18 1.345% * 0.2194% (0.88 0.02 0.02) = 0.008% HN PHE 60 - HN LEU 115 8.70 +/- 0.24 0.034% * 0.1358% (0.55 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 567 (8.39, 8.17, 116.99 ppm): 2 chemical-shift based assignments, quality = 0.956, support = 6.19, residual support = 55.6: T HN LEU 115 - HN GLN 116 2.89 +/- 0.09 99.983% * 99.6777% (0.96 6.19 55.56) = 100.000% kept HN PHE 97 - HN GLN 116 12.26 +/- 0.32 0.017% * 0.3223% (0.96 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 568 (8.67, 8.17, 116.99 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 4.03, residual support = 24.8: T HN SER 117 - HN GLN 116 2.70 +/- 0.14 99.999% * 99.6751% (0.92 4.03 24.76) = 100.000% kept HN GLY 16 - HN GLN 116 18.72 +/- 0.62 0.001% * 0.3249% (0.61 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 569 (8.18, 8.66, 115.11 ppm): 4 chemical-shift based assignments, quality = 0.951, support = 3.45, residual support = 18.3: T HN GLN 116 - HN SER 117 2.70 +/- 0.14 51.041% * 68.1522% (0.98 4.03 24.76) = 70.170% kept T HN THR 118 - HN SER 117 2.74 +/- 0.08 46.893% * 31.5299% (0.88 2.07 3.00) = 29.825% kept HN GLU- 114 - HN SER 117 4.62 +/- 0.15 2.045% * 0.1295% (0.38 0.02 0.19) = 0.005% T HN PHE 60 - HN SER 117 9.84 +/- 0.32 0.022% * 0.1884% (0.55 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 570 (6.84, 7.41, 111.00 ppm): 3 chemical-shift based assignments, quality = 0.882, support = 2.49, residual support = 85.7: O HE22 GLN 116 - HE21 GLN 116 1.73 +/- 0.00 99.995% * 98.9565% (0.88 2.49 85.73) = 100.000% kept HD2 HIS 122 - HE21 GLN 116 9.66 +/- 1.09 0.005% * 0.8312% (0.92 0.02 0.02) = 0.000% QD PHE 45 - HE21 GLN 116 15.44 +/- 0.56 0.000% * 0.2123% (0.24 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 571 (7.42, 6.83, 111.00 ppm): 3 chemical-shift based assignments, quality = 0.783, support = 2.49, residual support = 85.7: O T HE21 GLN 116 - HE22 GLN 116 1.73 +/- 0.00 98.919% * 98.3622% (0.78 2.49 85.73) = 99.989% kept HN ALA 120 - HE22 GLN 116 6.26 +/- 1.82 1.079% * 0.9647% (0.96 0.02 0.02) = 0.011% HN ALA 57 - HE22 GLN 116 10.63 +/- 0.88 0.002% * 0.6731% (0.67 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 572 (4.37, 8.17, 116.99 ppm): 6 chemical-shift based assignments, quality = 0.993, support = 0.748, residual support = 1.49: HA ASP- 113 - HN GLN 116 4.15 +/- 0.15 77.541% * 95.3272% (1.00 0.75 1.49) = 99.749% kept HA PHE 59 - HN GLN 116 5.21 +/- 0.17 20.217% * 0.8294% (0.32 0.02 0.48) = 0.226% HA ILE 56 - HN GLN 116 7.64 +/- 0.57 2.132% * 0.8294% (0.32 0.02 0.02) = 0.024% HA LEU 123 - HN GLN 116 12.74 +/- 0.21 0.094% * 0.5056% (0.20 0.02 0.02) = 0.001% HA LYS+ 99 - HN GLN 116 17.75 +/- 0.22 0.013% * 1.5496% (0.61 0.02 0.02) = 0.000% HA ASN 35 - HN GLN 116 23.43 +/- 0.42 0.002% * 0.9588% (0.38 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 573 (4.01, 8.17, 116.99 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.33, residual support = 85.7: O HA GLN 116 - HN GLN 116 2.77 +/- 0.03 99.994% * 98.8254% (1.00 5.33 85.73) = 100.000% kept HA VAL 70 - HN GLN 116 17.06 +/- 0.39 0.002% * 0.3711% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HN GLN 116 15.12 +/- 0.31 0.004% * 0.1594% (0.43 0.02 0.02) = 0.000% HA LYS+ 33 - HN GLN 116 26.42 +/- 0.35 0.000% * 0.2695% (0.73 0.02 0.02) = 0.000% HA GLU- 29 - HN GLN 116 27.58 +/- 0.24 0.000% * 0.1806% (0.49 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 116 25.99 +/- 0.60 0.000% * 0.1205% (0.32 0.02 0.02) = 0.000% HB2 SER 37 - HN GLN 116 24.29 +/- 0.83 0.000% * 0.0734% (0.20 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 574 (4.13, 8.40, 122.87 ppm): 7 chemical-shift based assignments, quality = 0.962, support = 7.47, residual support = 196.5: O HA LEU 115 - HN LEU 115 2.77 +/- 0.03 81.866% * 79.1376% (1.00 7.60 206.50) = 94.648% kept O HA GLU- 114 - HN LEU 115 3.56 +/- 0.03 18.123% * 20.2133% (0.38 5.14 19.01) = 5.352% kept HA ARG+ 54 - HN LEU 115 12.81 +/- 0.60 0.009% * 0.0786% (0.38 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 115 17.96 +/- 0.50 0.001% * 0.0494% (0.24 0.02 0.02) = 0.000% HA ALA 34 - HN LEU 115 23.19 +/- 0.27 0.000% * 0.1848% (0.88 0.02 0.02) = 0.000% HA1 GLY 101 - HN LEU 115 22.54 +/- 0.82 0.000% * 0.1270% (0.61 0.02 0.02) = 0.000% HA ASN 28 - HN LEU 115 25.15 +/- 0.33 0.000% * 0.2094% (1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 575 (4.22, 8.66, 115.11 ppm): 3 chemical-shift based assignments, quality = 0.877, support = 0.0199, residual support = 0.0199: HA ASP- 62 - HN SER 117 11.77 +/- 0.29 98.549% * 55.3968% (0.88 0.02 0.02) = 99.387% kept HB THR 26 - HN SER 117 26.41 +/- 0.35 0.781% * 34.2786% (0.55 0.02 0.02) = 0.487% HA SER 82 - HN SER 117 27.11 +/- 0.55 0.671% * 10.3245% (0.16 0.02 0.02) = 0.126% Distance limit 3.67 A violated in 20 structures by 8.10 A, eliminated. Peak unassigned. Peak 576 (7.91, 7.43, 118.69 ppm): 4 chemical-shift based assignments, quality = 0.654, support = 5.56, residual support = 44.5: T HN ILE 119 - HN ALA 120 2.74 +/- 0.05 99.998% * 99.0513% (0.65 5.56 44.53) = 100.000% kept HN SER 37 - HN ALA 120 20.95 +/- 0.37 0.001% * 0.4205% (0.77 0.02 0.02) = 0.000% HN ILE 89 - HN ALA 120 22.50 +/- 0.43 0.000% * 0.4533% (0.83 0.02 0.02) = 0.000% T HN CYS 21 - HN ALA 120 19.96 +/- 0.40 0.001% * 0.0749% (0.14 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 577 (7.23, 7.51, 116.39 ppm): 3 chemical-shift based assignments, quality = 0.802, support = 6.43, residual support = 43.1: HN HIS 122 - HN LYS+ 121 2.47 +/- 0.04 99.994% * 99.5958% (0.80 6.43 43.09) = 100.000% kept HN PHE 59 - HN LYS+ 121 12.78 +/- 0.32 0.005% * 0.1006% (0.26 0.02 0.02) = 0.000% HH2 TRP 87 - HN LYS+ 121 18.11 +/- 0.51 0.001% * 0.3037% (0.79 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 578 (7.47, 7.24, 114.00 ppm): 1 chemical-shift based assignment, quality = 0.144, support = 5.5, residual support = 35.7: T HN LEU 123 - HN HIS 122 2.35 +/- 0.06 100.000% *100.0000% (0.14 5.50 35.73) = 100.000% kept Distance limit 3.18 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 = 0.726, support = 5.5, residual support = 35.7: HN HIS 122 - HN LEU 123 2.35 +/- 0.06 99.951% * 99.1927% (0.73 5.50 35.73) = 100.000% kept QE PHE 59 - HN LEU 123 8.50 +/- 0.28 0.046% * 0.1171% (0.24 0.02 0.02) = 0.000% HN PHE 59 - HN LEU 123 13.90 +/- 0.33 0.002% * 0.3888% (0.78 0.02 0.02) = 0.000% HH2 TRP 87 - HN LEU 123 17.87 +/- 0.57 0.001% * 0.3013% (0.61 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 580 (4.38, 7.45, 128.80 ppm): 6 chemical-shift based assignments, quality = 0.995, support = 4.34, residual support = 13.9: O HA LEU 123 - HN ALA 124 2.28 +/- 0.01 99.976% * 98.5410% (1.00 4.34 13.87) = 100.000% kept HA LYS+ 99 - HN ALA 124 11.86 +/- 0.76 0.006% * 0.3574% (0.78 0.02 0.02) = 0.000% HA LEU 40 - HN ALA 124 9.87 +/- 0.75 0.017% * 0.0904% (0.20 0.02 0.02) = 0.000% HA ASN 35 - HN ALA 124 15.57 +/- 0.82 0.001% * 0.4366% (0.96 0.02 0.02) = 0.000% HA ILE 56 - HN ALA 124 20.91 +/- 0.51 0.000% * 0.4476% (0.98 0.02 0.02) = 0.000% HA ASP- 113 - HN ALA 124 17.28 +/- 0.49 0.001% * 0.1270% (0.28 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 581 (4.11, 7.45, 128.80 ppm): 6 chemical-shift based assignments, quality = 0.995, support = 1.86, residual support = 9.33: O HA ALA 124 - HN ALA 124 2.70 +/- 0.25 99.995% * 97.5567% (1.00 1.86 9.33) = 100.000% kept HA GLU- 36 - HN ALA 124 17.64 +/- 0.84 0.002% * 0.4521% (0.43 0.02 0.02) = 0.000% HA LEU 115 - HN ALA 124 15.32 +/- 0.32 0.003% * 0.1731% (0.16 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 124 25.13 +/- 0.54 0.000% * 0.9715% (0.92 0.02 0.02) = 0.000% HA ASN 28 - HN ALA 124 22.86 +/- 0.79 0.000% * 0.2083% (0.20 0.02 0.02) = 0.000% HA LYS+ 81 - HN ALA 124 27.79 +/- 0.65 0.000% * 0.6383% (0.61 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 582 (4.88, 7.46, 121.46 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.78, residual support = 35.7: O HA HIS 122 - HN LEU 123 3.55 +/- 0.02 99.920% * 99.7467% (1.00 4.78 35.73) = 100.000% kept HA VAL 41 - HN LEU 123 11.70 +/- 0.39 0.080% * 0.2533% (0.61 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 583 (4.38, 7.46, 121.46 ppm): 6 chemical-shift based assignments, quality = 0.995, support = 6.26, residual support = 196.5: O HA LEU 123 - HN LEU 123 2.80 +/- 0.03 99.890% * 98.9844% (1.00 6.26 196.50) = 100.000% kept HA LYS+ 99 - HN LEU 123 11.13 +/- 0.50 0.026% * 0.2488% (0.78 0.02 0.02) = 0.000% HA LEU 40 - HN LEU 123 9.51 +/- 0.57 0.070% * 0.0629% (0.20 0.02 0.02) = 0.000% HA ASN 35 - HN LEU 123 16.13 +/- 0.57 0.003% * 0.3039% (0.96 0.02 0.02) = 0.000% HA ASP- 113 - HN LEU 123 13.29 +/- 0.40 0.009% * 0.0884% (0.28 0.02 0.02) = 0.000% HA ILE 56 - HN LEU 123 16.99 +/- 0.52 0.002% * 0.3116% (0.98 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 584 (6.81, 7.24, 114.00 ppm): 3 chemical-shift based assignments, quality = 0.262, support = 0.02, residual support = 0.02: HE22 GLN 17 - HN HIS 122 20.77 +/- 0.73 67.860% * 42.9041% (0.28 0.02 0.02) = 75.219% kept HE22 GLN 32 - HN HIS 122 25.26 +/- 0.60 21.222% * 32.5887% (0.21 0.02 0.02) = 17.868% kept HE22 GLN 90 - HN HIS 122 28.44 +/- 1.50 10.918% * 24.5072% (0.16 0.02 0.02) = 6.913% kept Distance limit 4.48 A violated in 20 structures by 14.98 A, eliminated. Peak unassigned. Peak 585 (4.88, 7.24, 114.00 ppm): 3 chemical-shift based assignments, quality = 0.197, support = 4.75, residual support = 54.2: O HA HIS 122 - HN HIS 122 2.87 +/- 0.01 99.971% * 99.2026% (0.20 4.75 54.24) = 100.000% kept HA VAL 41 - HN HIS 122 11.28 +/- 0.31 0.027% * 0.6233% (0.29 0.02 0.02) = 0.000% HA PHE 45 - HN HIS 122 17.39 +/- 0.28 0.002% * 0.1742% (0.08 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 588 (3.95, 7.51, 116.39 ppm): 8 chemical-shift based assignments, quality = 0.402, support = 5.38, residual support = 224.0: O HA LYS+ 121 - HN LYS+ 121 2.84 +/- 0.01 79.225% * 37.8050% (0.26 6.17 317.89) = 70.362% kept O HA ALA 120 - HN LYS+ 121 3.55 +/- 0.01 20.766% * 60.7544% (0.74 3.49 1.16) = 29.638% kept HA LYS+ 65 - HN LYS+ 121 15.21 +/- 0.38 0.003% * 0.2952% (0.63 0.02 0.02) = 0.000% HA2 GLY 16 - HN LYS+ 121 15.72 +/- 0.67 0.003% * 0.3329% (0.71 0.02 0.02) = 0.000% HB THR 94 - HN LYS+ 121 17.18 +/- 0.47 0.002% * 0.1620% (0.34 0.02 0.02) = 0.000% QB SER 85 - HN LYS+ 121 22.95 +/- 0.29 0.000% * 0.3329% (0.71 0.02 0.02) = 0.000% QB SER 48 - HN LYS+ 121 24.46 +/- 0.45 0.000% * 0.2288% (0.49 0.02 0.02) = 0.000% HA2 GLY 51 - HN LYS+ 121 25.57 +/- 0.68 0.000% * 0.0889% (0.19 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 589 (3.96, 7.43, 118.69 ppm): 7 chemical-shift based assignments, quality = 0.507, support = 3.5, residual support = 10.4: O HA ALA 120 - HN ALA 120 2.71 +/- 0.01 99.985% * 96.6617% (0.51 3.50 10.44) = 100.000% kept HA LYS+ 65 - HN ALA 120 13.04 +/- 0.38 0.008% * 0.9067% (0.83 0.02 0.02) = 0.000% HA2 GLY 16 - HN ALA 120 14.27 +/- 0.64 0.005% * 0.9067% (0.83 0.02 0.02) = 0.000% HB THR 94 - HN ALA 120 17.23 +/- 0.49 0.002% * 0.1499% (0.14 0.02 0.02) = 0.000% QB SER 85 - HN ALA 120 23.46 +/- 0.37 0.000% * 0.9067% (0.83 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 120 21.99 +/- 0.92 0.000% * 0.2148% (0.20 0.02 0.02) = 0.000% QB SER 48 - HN ALA 120 23.70 +/- 0.55 0.000% * 0.2534% (0.23 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 591 (2.52, 6.83, 111.00 ppm): 3 chemical-shift based assignments, quality = 0.135, support = 2.76, residual support = 85.7: O HG3 GLN 116 - HE22 GLN 116 4.01 +/- 0.17 99.996% * 94.0059% (0.14 2.76 85.73) = 100.000% kept HB3 TRP 87 - HE22 GLN 116 22.02 +/- 0.64 0.004% * 0.9944% (0.20 0.02 0.02) = 0.000% HG2 GLU- 25 - HE22 GLN 116 32.55 +/- 1.76 0.000% * 4.9997% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 592 (1.67, 7.45, 128.80 ppm): 8 chemical-shift based assignments, quality = 0.546, support = 4.46, residual support = 13.9: HB2 LEU 123 - HN ALA 124 4.06 +/- 0.23 98.990% * 96.6159% (0.55 4.46 13.87) = 99.995% kept QD LYS+ 38 - HN ALA 124 10.73 +/- 0.93 0.349% * 0.6995% (0.88 0.02 0.02) = 0.003% HB2 LYS+ 121 - HN ALA 124 9.59 +/- 0.07 0.595% * 0.3858% (0.49 0.02 0.02) = 0.002% QD LYS+ 65 - HN ALA 124 14.94 +/- 0.71 0.043% * 0.4329% (0.55 0.02 0.02) = 0.000% QD LYS+ 102 - HN ALA 124 17.65 +/- 1.05 0.016% * 0.6995% (0.88 0.02 0.02) = 0.000% HB VAL 83 - HN ALA 124 23.27 +/- 0.66 0.003% * 0.5287% (0.67 0.02 0.02) = 0.000% HG3 PRO 93 - HN ALA 124 27.15 +/- 0.54 0.001% * 0.4808% (0.61 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN ALA 124 23.07 +/- 0.72 0.003% * 0.1569% (0.20 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 593 (1.36, 7.45, 128.80 ppm): 12 chemical-shift based assignments, quality = 0.375, support = 1.86, residual support = 9.33: O QB ALA 124 - HN ALA 124 2.31 +/- 0.33 99.986% * 87.3056% (0.38 1.86 9.33) = 100.000% kept HB VAL 42 - HN ALA 124 12.43 +/- 0.66 0.006% * 0.6943% (0.28 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 124 15.80 +/- 0.97 0.001% * 1.3635% (0.55 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 124 16.62 +/- 0.46 0.001% * 1.8132% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 124 15.96 +/- 0.89 0.001% * 0.6943% (0.28 0.02 0.02) = 0.000% HB3 LEU 73 - HN ALA 124 17.28 +/- 1.05 0.001% * 0.9371% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 124 19.47 +/- 1.47 0.000% * 1.0726% (0.43 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 124 19.33 +/- 0.72 0.000% * 1.3635% (0.55 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 124 17.66 +/- 1.01 0.001% * 0.4941% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ALA 124 18.10 +/- 1.75 0.001% * 0.4941% (0.20 0.02 0.02) = 0.000% QB ALA 84 - HN ALA 124 21.67 +/- 0.73 0.000% * 1.8132% (0.73 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 124 24.94 +/- 0.58 0.000% * 1.9544% (0.78 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 594 (3.95, 7.46, 121.46 ppm): 9 chemical-shift based assignments, quality = 0.965, support = 4.5, residual support = 27.9: HA ALA 120 - HN LEU 123 3.12 +/- 0.06 86.277% * 73.8901% (0.98 4.61 29.20) = 95.000% kept HA LYS+ 121 - HN LEU 123 4.26 +/- 0.12 13.521% * 24.8120% (0.67 2.28 2.31) = 5.000% kept QB SER 117 - HN LEU 123 8.85 +/- 0.20 0.166% * 0.0647% (0.20 0.02 0.02) = 0.000% HA2 GLY 16 - HN LEU 123 12.91 +/- 0.77 0.018% * 0.1785% (0.55 0.02 0.02) = 0.000% HA LYS+ 65 - HN LEU 123 13.29 +/- 0.42 0.015% * 0.1404% (0.43 0.02 0.02) = 0.000% HB THR 94 - HN LEU 123 19.05 +/- 0.40 0.002% * 0.2558% (0.78 0.02 0.02) = 0.000% QB SER 85 - HN LEU 123 23.29 +/- 0.36 0.000% * 0.1785% (0.55 0.02 0.02) = 0.000% QB SER 48 - HN LEU 123 25.56 +/- 0.50 0.000% * 0.3017% (0.92 0.02 0.02) = 0.000% HA2 GLY 51 - HN LEU 123 27.10 +/- 0.59 0.000% * 0.1785% (0.55 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 595 (2.76, 7.46, 121.46 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.27, residual support = 35.7: HB3 HIS 122 - HN LEU 123 3.66 +/- 0.17 94.400% * 99.7126% (0.98 5.27 35.73) = 99.987% kept QE LYS+ 121 - HN LEU 123 6.65 +/- 1.24 5.599% * 0.2109% (0.55 0.02 2.31) = 0.013% HB3 ASP- 78 - HN LEU 123 26.82 +/- 0.91 0.001% * 0.0764% (0.20 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 596 (1.85, 7.46, 121.46 ppm): 11 chemical-shift based assignments, quality = 0.546, support = 5.77, residual support = 196.5: HG LEU 123 - HN LEU 123 3.17 +/- 0.20 95.927% * 97.3412% (0.55 5.77 196.50) = 99.981% kept HG3 PRO 68 - HN LEU 123 6.04 +/- 0.92 3.470% * 0.4484% (0.73 0.02 1.18) = 0.017% HB3 ASP- 105 - HN LEU 123 7.66 +/- 0.45 0.546% * 0.3372% (0.55 0.02 0.02) = 0.002% HB ILE 103 - HN LEU 123 15.39 +/- 0.48 0.008% * 0.4119% (0.67 0.02 0.02) = 0.000% QB LYS+ 106 - HN LEU 123 12.49 +/- 0.28 0.027% * 0.1016% (0.16 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 123 13.55 +/- 0.52 0.017% * 0.1222% (0.20 0.02 0.02) = 0.000% QB LYS+ 33 - HN LEU 123 17.15 +/- 0.59 0.004% * 0.2318% (0.38 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 123 23.78 +/- 0.66 0.001% * 0.3746% (0.61 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 123 24.62 +/- 1.14 0.000% * 0.3372% (0.55 0.02 0.02) = 0.000% QB LYS+ 81 - HN LEU 123 24.41 +/- 0.46 0.000% * 0.1222% (0.20 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 123 27.35 +/- 0.50 0.000% * 0.1717% (0.28 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 597 (1.67, 7.46, 121.46 ppm): 8 chemical-shift based assignments, quality = 0.546, support = 6.15, residual support = 196.5: O HB2 LEU 123 - HN LEU 123 2.39 +/- 0.25 98.906% * 97.5205% (0.55 6.15 196.50) = 99.997% kept HB2 LYS+ 121 - HN LEU 123 5.30 +/- 0.05 1.082% * 0.2827% (0.49 0.02 2.31) = 0.003% QD LYS+ 38 - HN LEU 123 12.46 +/- 0.66 0.007% * 0.5125% (0.88 0.02 0.02) = 0.000% QD LYS+ 65 - HN LEU 123 14.38 +/- 0.46 0.003% * 0.3171% (0.55 0.02 0.02) = 0.000% QD LYS+ 102 - HN LEU 123 16.19 +/- 0.83 0.001% * 0.5125% (0.88 0.02 0.02) = 0.000% HB VAL 83 - HN LEU 123 20.98 +/- 0.48 0.000% * 0.3874% (0.67 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LEU 123 18.75 +/- 0.75 0.001% * 0.1149% (0.20 0.02 0.02) = 0.000% HG3 PRO 93 - HN LEU 123 23.08 +/- 0.50 0.000% * 0.3523% (0.61 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.01 A, kept. Peak 598 (0.85, 7.46, 121.46 ppm): 5 chemical-shift based assignments, quality = 0.783, support = 6.7, residual support = 196.5: QD1 LEU 123 - HN LEU 123 1.95 +/- 0.16 99.710% * 99.0663% (0.78 6.70 196.50) = 99.999% kept QG1 VAL 70 - HN LEU 123 5.44 +/- 0.35 0.276% * 0.1623% (0.43 0.02 0.02) = 0.000% HB3 LEU 104 - HN LEU 123 9.24 +/- 0.81 0.012% * 0.3704% (0.98 0.02 0.02) = 0.000% QD1 LEU 71 - HN LEU 123 12.86 +/- 0.70 0.002% * 0.2958% (0.78 0.02 0.02) = 0.000% QG1 VAL 18 - HN LEU 123 14.00 +/- 1.00 0.001% * 0.1051% (0.28 0.02 0.02) = 0.000% Distance limit 4.13 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 = 35.7: HB2 HIS 122 - HN LEU 123 3.12 +/- 0.26 99.983% * 99.4094% (1.00 5.27 35.73) = 100.000% kept HA LYS+ 112 - HN LEU 123 13.75 +/- 0.33 0.016% * 0.2953% (0.78 0.02 0.02) = 0.000% HB THR 46 - HN LEU 123 21.10 +/- 0.91 0.001% * 0.2953% (0.78 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 601 (3.96, 7.24, 114.00 ppm): 8 chemical-shift based assignments, quality = 0.176, support = 5.71, residual support = 22.0: HA ALA 120 - HN HIS 122 4.08 +/- 0.07 30.349% * 70.6565% (0.26 5.07 2.65) = 52.257% kept O HA LYS+ 121 - HN HIS 122 3.55 +/- 0.02 69.610% * 28.1439% (0.08 6.41 43.09) = 47.743% kept HA2 GLY 16 - HN HIS 122 14.23 +/- 0.74 0.018% * 0.2913% (0.27 0.02 0.02) = 0.000% HA LYS+ 65 - HN HIS 122 14.41 +/- 0.38 0.016% * 0.2636% (0.25 0.02 0.02) = 0.000% HB THR 94 - HN HIS 122 17.08 +/- 0.39 0.006% * 0.1185% (0.11 0.02 0.02) = 0.000% QB SER 85 - HN HIS 122 21.88 +/- 0.31 0.001% * 0.2913% (0.27 0.02 0.02) = 0.000% QB SER 48 - HN HIS 122 24.25 +/- 0.47 0.001% * 0.1723% (0.16 0.02 0.02) = 0.000% HA2 GLY 51 - HN HIS 122 25.97 +/- 0.57 0.000% * 0.0625% (0.06 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 602 (3.70, 7.24, 114.00 ppm): 5 chemical-shift based assignments, quality = 0.16, support = 2.56, residual support = 5.97: HA ILE 119 - HN HIS 122 2.93 +/- 0.05 95.794% * 58.2241% (0.16 2.55 6.10) = 96.999% kept HA THR 118 - HN HIS 122 4.94 +/- 0.08 4.203% * 41.0534% (0.10 3.02 1.77) = 3.001% kept HA VAL 75 - HN HIS 122 18.20 +/- 0.49 0.002% * 0.1973% (0.07 0.02 0.02) = 0.000% HA ALA 84 - HN HIS 122 19.54 +/- 0.59 0.001% * 0.1657% (0.06 0.02 0.02) = 0.000% HB2 TRP 49 - HN HIS 122 28.64 +/- 0.44 0.000% * 0.3596% (0.13 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 603 (3.47, 7.24, 114.00 ppm): 2 chemical-shift based assignments, quality = 0.0813, support = 0.0198, residual support = 0.0198: HA LYS+ 112 - HN HIS 122 12.64 +/- 0.35 98.633% * 54.1157% (0.08 0.02 0.02) = 98.838% kept HB2 HIS 22 - HN HIS 122 25.82 +/- 0.39 1.367% * 45.8843% (0.07 0.02 0.02) = 1.162% Distance limit 4.11 A violated in 20 structures by 8.52 A, eliminated. Peak unassigned. Peak 604 (2.76, 7.24, 114.00 ppm): 3 chemical-shift based assignments, quality = 0.242, support = 5.26, residual support = 53.9: O HB3 HIS 122 - HN HIS 122 3.42 +/- 0.22 92.548% * 69.5889% (0.25 5.24 54.24) = 96.614% kept QE LYS+ 121 - HN HIS 122 5.56 +/- 0.72 7.452% * 30.2917% (0.10 5.87 43.09) = 3.386% kept HB3 ASP- 78 - HN HIS 122 25.79 +/- 0.86 0.001% * 0.1194% (0.11 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 605 (1.66, 7.24, 114.00 ppm): 7 chemical-shift based assignments, quality = 0.255, support = 6.53, residual support = 42.9: HB2 LYS+ 121 - HN HIS 122 3.38 +/- 0.06 84.232% * 84.9310% (0.26 6.59 43.09) = 97.013% kept HB2 LEU 123 - HN HIS 122 4.50 +/- 0.27 15.713% * 14.0151% (0.06 4.85 35.73) = 2.986% kept QD LYS+ 38 - HN HIS 122 12.84 +/- 0.57 0.029% * 0.2865% (0.29 0.02 0.02) = 0.000% QD LYS+ 65 - HN HIS 122 15.21 +/- 0.43 0.010% * 0.2698% (0.27 0.02 0.02) = 0.000% QD LYS+ 102 - HN HIS 122 14.92 +/- 0.76 0.012% * 0.1423% (0.14 0.02 0.02) = 0.000% HB VAL 83 - HN HIS 122 19.74 +/- 0.39 0.002% * 0.2865% (0.29 0.02 0.02) = 0.000% HG3 PRO 93 - HN HIS 122 21.41 +/- 0.42 0.001% * 0.0689% (0.07 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 606 (1.52, 7.24, 114.00 ppm): 5 chemical-shift based assignments, quality = 0.283, support = 5.56, residual support = 43.1: HB3 LYS+ 121 - HN HIS 122 3.40 +/- 0.07 99.643% * 98.8180% (0.28 5.56 43.09) = 99.999% kept HG LEU 104 - HN HIS 122 9.48 +/- 1.08 0.287% * 0.3553% (0.28 0.02 0.02) = 0.001% QD LYS+ 66 - HN HIS 122 12.14 +/- 0.77 0.054% * 0.2254% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN HIS 122 15.28 +/- 0.33 0.012% * 0.3104% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN HIS 122 18.68 +/- 0.83 0.004% * 0.2909% (0.23 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 607 (0.86, 7.24, 114.00 ppm): 6 chemical-shift based assignments, quality = 0.215, support = 5.47, residual support = 35.7: QD1 LEU 123 - HN HIS 122 3.18 +/- 0.21 97.329% * 98.3585% (0.21 5.47 35.73) = 99.991% kept QG1 VAL 70 - HN HIS 122 6.64 +/- 0.33 1.406% * 0.4858% (0.29 0.02 0.02) = 0.007% HB3 LEU 63 - HN HIS 122 7.70 +/- 0.31 0.571% * 0.1860% (0.11 0.02 0.02) = 0.001% HB3 LEU 104 - HN HIS 122 7.67 +/- 0.74 0.656% * 0.1168% (0.07 0.02 0.02) = 0.001% QG1 VAL 18 - HN HIS 122 13.92 +/- 1.04 0.018% * 0.4931% (0.29 0.02 0.02) = 0.000% QD1 LEU 71 - HN HIS 122 13.42 +/- 0.67 0.019% * 0.3599% (0.21 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 608 (3.70, 7.51, 116.39 ppm): 5 chemical-shift based assignments, quality = 0.357, support = 2.35, residual support = 4.22: HA ILE 119 - HN LYS+ 121 3.79 +/- 0.08 37.739% * 65.7181% (0.44 2.52 1.98) = 54.353% kept HA THR 118 - HN LYS+ 121 3.49 +/- 0.06 62.257% * 33.4569% (0.26 2.16 6.88) = 45.647% kept HA VAL 75 - HN LYS+ 121 19.54 +/- 0.45 0.002% * 0.2253% (0.19 0.02 0.02) = 0.000% HA ALA 84 - HN LYS+ 121 20.56 +/- 0.56 0.002% * 0.1891% (0.16 0.02 0.02) = 0.000% HB2 TRP 49 - HN LYS+ 121 28.51 +/- 0.57 0.000% * 0.4106% (0.34 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 609 (1.66, 7.51, 116.39 ppm): 7 chemical-shift based assignments, quality = 0.707, support = 6.69, residual support = 317.9: O HB2 LYS+ 121 - HN LYS+ 121 2.04 +/- 0.01 99.547% * 98.7273% (0.71 6.69 317.89) = 100.000% kept HB2 LEU 123 - HN LYS+ 121 5.06 +/- 0.34 0.451% * 0.0662% (0.16 0.02 2.31) = 0.000% QD LYS+ 38 - HN LYS+ 121 14.84 +/- 0.61 0.001% * 0.3280% (0.79 0.02 0.02) = 0.000% QD LYS+ 65 - HN LYS+ 121 15.67 +/- 0.44 0.000% * 0.3089% (0.74 0.02 0.02) = 0.000% QD LYS+ 102 - HN LYS+ 121 16.33 +/- 0.76 0.000% * 0.1629% (0.39 0.02 0.02) = 0.000% HB VAL 83 - HN LYS+ 121 21.17 +/- 0.36 0.000% * 0.3280% (0.79 0.02 0.02) = 0.000% HG3 PRO 93 - HN LYS+ 121 21.11 +/- 0.41 0.000% * 0.0789% (0.19 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 610 (1.50, 7.51, 116.39 ppm): 6 chemical-shift based assignments, quality = 0.486, support = 5.71, residual support = 317.9: HD2 LYS+ 121 - HN LYS+ 121 2.88 +/- 0.07 99.926% * 98.3574% (0.49 5.71 317.89) = 100.000% kept HB3 LEU 40 - HN LYS+ 121 10.41 +/- 0.45 0.048% * 0.1125% (0.16 0.02 0.02) = 0.000% QD LYS+ 66 - HN LYS+ 121 12.08 +/- 0.84 0.020% * 0.0769% (0.11 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN LYS+ 121 16.17 +/- 0.47 0.003% * 0.4128% (0.58 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN LYS+ 121 19.64 +/- 0.68 0.001% * 0.5656% (0.80 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 121 19.53 +/- 0.36 0.001% * 0.4748% (0.67 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 611 (1.15, 7.51, 116.39 ppm): 4 chemical-shift based assignments, quality = 0.74, support = 5.71, residual support = 317.9: HG2 LYS+ 121 - HN LYS+ 121 4.14 +/- 0.07 98.495% * 99.3473% (0.74 5.71 317.89) = 99.995% kept QG2 VAL 107 - HN LYS+ 121 8.48 +/- 0.28 1.381% * 0.3696% (0.79 0.02 0.02) = 0.005% HG13 ILE 103 - HN LYS+ 121 12.87 +/- 0.52 0.114% * 0.1415% (0.30 0.02 0.02) = 0.000% QB ALA 20 - HN LYS+ 121 19.16 +/- 0.34 0.010% * 0.1415% (0.30 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 612 (0.85, 7.51, 116.39 ppm): 5 chemical-shift based assignments, quality = 0.627, support = 2.2, residual support = 2.31: QD1 LEU 123 - HN LYS+ 121 4.39 +/- 0.12 96.446% * 97.2148% (0.63 2.20 2.31) = 99.972% kept HB3 LEU 104 - HN LYS+ 121 9.07 +/- 0.65 1.367% * 1.1051% (0.79 0.02 0.02) = 0.016% QG1 VAL 70 - HN LYS+ 121 8.37 +/- 0.29 2.059% * 0.4843% (0.34 0.02 0.02) = 0.011% QD1 LEU 71 - HN LYS+ 121 15.26 +/- 0.68 0.057% * 0.8824% (0.63 0.02 0.02) = 0.001% QG1 VAL 18 - HN LYS+ 121 14.80 +/- 0.93 0.070% * 0.3135% (0.22 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 613 (2.04, 7.43, 118.69 ppm): 8 chemical-shift based assignments, quality = 0.799, support = 4.96, residual support = 44.5: HB ILE 119 - HN ALA 120 2.50 +/- 0.04 99.978% * 98.1233% (0.80 4.96 44.53) = 100.000% kept HB3 PRO 68 - HN ALA 120 10.85 +/- 0.82 0.017% * 0.1343% (0.27 0.02 0.02) = 0.000% HB VAL 108 - HN ALA 120 14.49 +/- 0.64 0.003% * 0.2760% (0.56 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ALA 120 18.77 +/- 0.60 0.001% * 0.4117% (0.83 0.02 0.02) = 0.000% HB2 GLN 30 - HN ALA 120 20.28 +/- 0.81 0.000% * 0.3955% (0.80 0.02 0.02) = 0.000% HG3 GLN 30 - HN ALA 120 21.17 +/- 0.98 0.000% * 0.3651% (0.74 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ALA 120 20.26 +/- 0.60 0.000% * 0.2259% (0.46 0.02 0.02) = 0.000% HB2 PRO 93 - HN ALA 120 18.16 +/- 0.74 0.001% * 0.0681% (0.14 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 614 (1.49, 7.43, 118.69 ppm): 7 chemical-shift based assignments, quality = 0.197, support = 3.15, residual support = 10.4: O QB ALA 120 - HN ALA 120 1.96 +/- 0.00 99.559% * 93.4419% (0.20 3.15 10.44) = 99.997% kept HD2 LYS+ 121 - HN ALA 120 4.88 +/- 0.11 0.428% * 0.5930% (0.20 0.02 1.16) = 0.003% HG LEU 115 - HN ALA 120 9.45 +/- 0.52 0.009% * 0.5930% (0.20 0.02 0.02) = 0.000% HB3 LEU 40 - HN ALA 120 10.99 +/- 0.44 0.003% * 1.3737% (0.46 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN ALA 120 13.86 +/- 0.48 0.001% * 0.8167% (0.27 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN ALA 120 18.39 +/- 0.80 0.000% * 2.1011% (0.70 0.02 0.02) = 0.000% QG2 THR 26 - HN ALA 120 19.28 +/- 0.34 0.000% * 1.0806% (0.36 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 615 (0.97, 7.43, 118.69 ppm): 7 chemical-shift based assignments, quality = 0.197, support = 5.63, residual support = 44.5: QG2 ILE 119 - HN ALA 120 3.46 +/- 0.08 98.091% * 94.3030% (0.20 5.63 44.53) = 99.983% kept QD1 LEU 67 - HN ALA 120 8.30 +/- 1.77 1.244% * 0.8612% (0.51 0.02 0.02) = 0.012% QD2 LEU 40 - HN ALA 120 8.30 +/- 0.49 0.562% * 0.7754% (0.46 0.02 0.02) = 0.005% QG2 ILE 103 - HN ALA 120 12.32 +/- 0.38 0.049% * 1.1114% (0.65 0.02 0.02) = 0.001% QD2 LEU 71 - HN ALA 120 14.11 +/- 0.42 0.022% * 0.9471% (0.56 0.02 0.02) = 0.000% QD1 ILE 103 - HN ALA 120 13.66 +/- 0.44 0.027% * 0.6912% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN ALA 120 18.46 +/- 1.04 0.005% * 1.3108% (0.77 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 616 (3.96, 8.66, 115.11 ppm): 8 chemical-shift based assignments, quality = 0.805, support = 0.0195, residual support = 3.41: HA ALA 120 - HN SER 117 7.42 +/- 0.14 72.761% * 17.7875% (0.88 0.02 3.87) = 88.256% kept HA LYS+ 121 - HN SER 117 8.88 +/- 0.18 24.639% * 5.6041% (0.28 0.02 0.02) = 9.416% kept HA LYS+ 65 - HN SER 117 15.26 +/- 0.33 0.982% * 16.8356% (0.84 0.02 0.02) = 1.127% HA2 GLY 16 - HN SER 117 17.58 +/- 0.67 0.432% * 18.6063% (0.92 0.02 0.02) = 0.548% HB THR 94 - HN SER 117 15.60 +/- 0.62 0.860% * 7.5647% (0.38 0.02 0.02) = 0.444% QB SER 85 - HN SER 117 23.67 +/- 0.46 0.069% * 18.6063% (0.92 0.02 0.02) = 0.088% QB SER 48 - HN SER 117 21.95 +/- 0.56 0.110% * 11.0066% (0.55 0.02 0.02) = 0.083% HA2 GLY 51 - HN SER 117 20.96 +/- 0.80 0.147% * 3.9888% (0.20 0.02 0.02) = 0.040% Distance limit 3.49 A violated in 20 structures by 3.57 A, eliminated. Peak unassigned. Peak 617 (2.52, 8.66, 115.11 ppm): 3 chemical-shift based assignments, quality = 0.198, support = 4.07, residual support = 24.8: HG3 GLN 116 - HN SER 117 4.38 +/- 0.39 99.985% * 97.0243% (0.20 4.07 24.76) = 100.000% kept HB3 TRP 87 - HN SER 117 19.51 +/- 0.53 0.014% * 0.6705% (0.28 0.02 0.02) = 0.000% HG2 GLU- 25 - HN SER 117 31.20 +/- 0.59 0.001% * 2.3053% (0.96 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 5 structures by 0.12 A, kept. Peak 618 (2.36, 8.66, 115.11 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 4.03, residual support = 24.8: HB2 GLN 116 - HN SER 117 3.20 +/- 0.32 99.912% * 98.7939% (0.92 4.03 24.76) = 100.000% kept HB3 PHE 97 - HN SER 117 11.40 +/- 0.43 0.058% * 0.5315% (1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HN SER 117 12.77 +/- 0.34 0.029% * 0.2587% (0.49 0.02 0.02) = 0.000% HB2 GLU- 100 - HN SER 117 21.30 +/- 0.75 0.001% * 0.4160% (0.78 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 2 structures by 0.04 A, kept. Peak 620 (2.53, 8.17, 116.99 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 5.03, residual support = 85.7: HG2 GLN 116 - HN GLN 116 3.68 +/- 0.55 98.983% * 99.1157% (0.49 5.04 85.73) = 99.995% kept HB3 PHE 95 - HN GLN 116 8.29 +/- 0.35 1.016% * 0.4906% (0.61 0.02 0.02) = 0.005% HG2 GLU- 25 - HN GLN 116 29.72 +/- 0.62 0.000% * 0.3937% (0.49 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.02 A, kept. Peak 621 (2.37, 8.17, 116.99 ppm): 5 chemical-shift based assignments, quality = 0.956, support = 5.33, residual support = 85.7: O HB2 GLN 116 - HN GLN 116 2.27 +/- 0.43 99.966% * 99.1334% (0.96 5.33 85.73) = 100.000% kept HB3 PHE 97 - HN GLN 116 11.45 +/- 0.32 0.011% * 0.3048% (0.78 0.02 0.02) = 0.000% HB2 PRO 58 - HN GLN 116 10.17 +/- 0.27 0.022% * 0.0641% (0.16 0.02 0.02) = 0.000% HB2 GLU- 100 - HN GLN 116 21.86 +/- 0.64 0.000% * 0.3894% (1.00 0.02 0.02) = 0.000% QG GLU- 79 - HN GLN 116 22.56 +/- 0.77 0.000% * 0.1083% (0.28 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.01 A, kept. Peak 622 (1.99, 8.17, 116.99 ppm): 5 chemical-shift based assignments, quality = 0.606, support = 6.53, residual support = 55.6: HB2 LEU 115 - HN GLN 116 3.04 +/- 0.24 96.087% * 98.8471% (0.61 6.53 55.56) = 99.991% kept QB GLU- 114 - HN GLN 116 5.32 +/- 0.18 3.789% * 0.2144% (0.43 0.02 0.43) = 0.009% HG3 PRO 58 - HN GLN 116 9.61 +/- 0.37 0.115% * 0.3329% (0.67 0.02 0.02) = 0.000% HG2 PRO 68 - HN GLN 116 15.19 +/- 0.53 0.007% * 0.3329% (0.67 0.02 0.02) = 0.000% HB ILE 19 - HN GLN 116 19.43 +/- 0.38 0.002% * 0.2726% (0.55 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 623 (1.46, 8.17, 116.99 ppm): 8 chemical-shift based assignments, quality = 0.956, support = 7.19, residual support = 55.6: HB3 LEU 115 - HN GLN 116 2.63 +/- 0.17 96.884% * 98.8969% (0.96 7.19 55.56) = 99.995% kept HG LEU 115 - HN GLN 116 4.88 +/- 0.28 2.536% * 0.1400% (0.49 0.02 55.56) = 0.004% QB ALA 120 - HN GLN 116 6.31 +/- 0.28 0.562% * 0.1400% (0.49 0.02 0.02) = 0.001% HG LEU 67 - HN GLN 116 13.26 +/- 1.90 0.010% * 0.2876% (1.00 0.02 0.02) = 0.000% HG LEU 40 - HN GLN 116 13.89 +/- 0.50 0.005% * 0.2750% (0.96 0.02 0.02) = 0.000% HB3 LEU 40 - HN GLN 116 15.08 +/- 0.63 0.003% * 0.0569% (0.20 0.02 0.02) = 0.000% HG LEU 73 - HN GLN 116 18.17 +/- 0.81 0.001% * 0.0800% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN GLN 116 22.14 +/- 1.15 0.000% * 0.1236% (0.43 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 624 (0.45, 8.17, 116.99 ppm): 2 chemical-shift based assignments, quality = 0.198, support = 6.53, residual support = 55.6: QD1 LEU 115 - HN GLN 116 4.40 +/- 0.14 99.847% * 99.3400% (0.20 6.53 55.56) = 99.999% kept QG1 VAL 75 - HN GLN 116 13.24 +/- 0.90 0.153% * 0.6600% (0.43 0.02 0.02) = 0.001% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 625 (0.58, 8.17, 116.99 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 3.85, residual support = 26.7: QD1 LEU 63 - HN GLN 116 3.86 +/- 0.32 56.605% * 40.9710% (0.78 2.48 12.14) = 60.913% kept QD2 LEU 115 - HN GLN 116 4.27 +/- 0.19 32.129% * 39.7014% (0.28 6.76 55.56) = 33.503% kept QD2 LEU 63 - HN GLN 116 5.28 +/- 0.62 11.249% * 18.8977% (0.67 1.34 12.14) = 5.584% kept QD1 LEU 73 - HN GLN 116 16.09 +/- 0.37 0.011% * 0.3304% (0.78 0.02 0.02) = 0.000% QD2 LEU 80 - HN GLN 116 17.64 +/- 0.28 0.006% * 0.0995% (0.24 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 626 (1.03, 8.17, 116.99 ppm): 3 chemical-shift based assignments, quality = 0.51, support = 0.0199, residual support = 1.41: QD1 ILE 119 - HN GLN 116 5.68 +/- 0.21 97.015% * 20.1983% (0.49 0.02 1.50) = 94.109% kept QG2 VAL 108 - HN GLN 116 10.49 +/- 0.40 2.602% * 41.4960% (1.00 0.02 0.02) = 5.186% kept HB2 LEU 104 - HN GLN 116 14.33 +/- 0.39 0.383% * 38.3057% (0.92 0.02 0.02) = 0.705% Distance limit 5.21 A violated in 15 structures by 0.44 A, eliminated. Peak unassigned. Peak 627 (3.45, 8.40, 122.87 ppm): 3 chemical-shift based assignments, quality = 0.783, support = 0.75, residual support = 2.23: HA LYS+ 112 - HN LEU 115 2.93 +/- 0.10 99.964% * 94.2741% (0.78 0.75 2.23) = 99.999% kept HB2 HIS 122 - HN LEU 115 11.56 +/- 0.33 0.027% * 3.2119% (1.00 0.02 0.02) = 0.001% HB THR 46 - HN LEU 115 14.16 +/- 0.70 0.008% * 2.5140% (0.78 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 628 (2.34, 8.40, 122.87 ppm): 3 chemical-shift based assignments, quality = 0.574, support = 0.02, residual support = 0.02: HB2 PRO 58 - HN LEU 115 11.13 +/- 0.37 77.902% * 52.9113% (0.61 0.02 0.02) = 92.786% kept HG2 PRO 52 - HN LEU 115 13.99 +/- 1.39 21.913% * 14.3481% (0.16 0.02 0.02) = 7.078% kept HG3 GLU- 25 - HN LEU 115 30.54 +/- 0.41 0.185% * 32.7406% (0.38 0.02 0.02) = 0.136% Distance limit 4.60 A violated in 20 structures by 6.07 A, eliminated. Peak unassigned. Peak 629 (1.99, 8.40, 122.87 ppm): 5 chemical-shift based assignments, quality = 0.578, support = 6.83, residual support = 176.8: O HB2 LEU 115 - HN LEU 115 2.49 +/- 0.65 73.101% * 65.7519% (0.61 7.15 206.50) = 84.154% kept QB GLU- 114 - HN LEU 115 3.05 +/- 0.28 26.873% * 33.6778% (0.43 5.17 19.01) = 15.846% kept HG3 PRO 58 - HN LEU 115 10.09 +/- 0.46 0.025% * 0.2023% (0.67 0.02 0.02) = 0.000% HG2 PRO 68 - HN LEU 115 17.54 +/- 0.56 0.001% * 0.2023% (0.67 0.02 0.02) = 0.000% HB ILE 19 - HN LEU 115 20.99 +/- 0.34 0.000% * 0.1657% (0.55 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 630 (1.46, 8.40, 122.87 ppm): 8 chemical-shift based assignments, quality = 0.917, support = 7.37, residual support = 206.5: O HB3 LEU 115 - HN LEU 115 2.74 +/- 0.50 82.967% * 68.9578% (0.96 7.45 206.50) = 91.790% kept HG LEU 115 - HN LEU 115 3.91 +/- 0.52 16.836% * 30.3939% (0.49 6.45 206.50) = 8.210% kept QB ALA 120 - HN LEU 115 7.98 +/- 0.20 0.186% * 0.0942% (0.49 0.02 0.02) = 0.000% HG LEU 67 - HN LEU 115 15.61 +/- 1.92 0.004% * 0.1936% (1.00 0.02 0.02) = 0.000% HG LEU 40 - HN LEU 115 15.18 +/- 0.44 0.004% * 0.1851% (0.96 0.02 0.02) = 0.000% HB3 LEU 40 - HN LEU 115 16.56 +/- 0.48 0.002% * 0.0383% (0.20 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 115 19.22 +/- 1.03 0.001% * 0.0538% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 115 21.88 +/- 1.28 0.001% * 0.0832% (0.43 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 631 (1.14, 8.40, 122.87 ppm): 5 chemical-shift based assignments, quality = 0.236, support = 1.28, residual support = 6.89: QG2 VAL 107 - HN LEU 115 3.16 +/- 0.21 99.371% * 85.9603% (0.24 1.28 6.89) = 99.979% kept HG13 ILE 119 - HN LEU 115 7.57 +/- 0.40 0.595% * 2.7809% (0.49 0.02 0.02) = 0.019% HG2 LYS+ 121 - HN LEU 115 12.28 +/- 0.21 0.031% * 3.1199% (0.55 0.02 0.02) = 0.001% QB ALA 20 - HN LEU 115 18.16 +/- 0.41 0.003% * 5.6848% (1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HN LEU 115 22.85 +/- 0.40 0.001% * 2.4542% (0.43 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 632 (0.61, 8.40, 122.87 ppm): 4 chemical-shift based assignments, quality = 0.375, support = 6.84, residual support = 206.5: QD2 LEU 115 - HN LEU 115 3.60 +/- 0.49 99.953% * 98.3934% (0.38 6.84 206.50) = 100.000% kept QD1 LEU 104 - HN LEU 115 14.48 +/- 0.53 0.029% * 0.6003% (0.78 0.02 0.02) = 0.000% QG1 VAL 83 - HN LEU 115 17.82 +/- 0.88 0.009% * 0.6769% (0.88 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 115 17.66 +/- 0.29 0.009% * 0.3295% (0.43 0.02 0.02) = 0.000% Distance limit 4.75 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 = 0.607, support = 7.17, residual support = 206.5: QD1 LEU 115 - HN LEU 115 3.73 +/- 0.58 99.922% * 99.5958% (0.61 7.17 206.50) = 100.000% kept QG1 VAL 75 - HN LEU 115 13.08 +/- 0.87 0.078% * 0.4042% (0.88 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 634 (1.84, 8.62, 122.05 ppm): 9 chemical-shift based assignments, quality = 0.301, support = 6.28, residual support = 125.2: O HB ILE 103 - HN ILE 103 2.20 +/- 0.18 93.054% * 25.4555% (0.24 6.15 125.16) = 82.504% kept HG12 ILE 103 - HN ILE 103 3.58 +/- 0.28 6.838% * 73.4590% (0.61 6.90 125.16) = 17.495% kept HB VAL 41 - HN ILE 103 8.43 +/- 1.45 0.078% * 0.1317% (0.38 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ILE 103 8.65 +/- 0.28 0.029% * 0.0577% (0.16 0.02 1.51) = 0.000% HG LEU 123 - HN ILE 103 17.53 +/- 0.60 0.000% * 0.3356% (0.96 0.02 0.02) = 0.000% HG3 PRO 68 - HN ILE 103 19.08 +/- 0.80 0.000% * 0.0976% (0.28 0.02 0.02) = 0.000% HB3 PRO 52 - HN ILE 103 24.85 +/- 1.61 0.000% * 0.3356% (0.96 0.02 0.02) = 0.000% QB LYS+ 66 - HN ILE 103 20.09 +/- 0.46 0.000% * 0.0577% (0.16 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ILE 103 26.59 +/- 1.06 0.000% * 0.0695% (0.20 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 635 (1.15, 8.62, 122.05 ppm): 4 chemical-shift based assignments, quality = 0.375, support = 6.15, residual support = 125.2: HG13 ILE 103 - HN ILE 103 4.48 +/- 0.13 99.683% * 98.0644% (0.38 6.15 125.16) = 99.998% kept QG2 VAL 107 - HN ILE 103 12.64 +/- 0.26 0.199% * 0.8326% (0.98 0.02 0.02) = 0.002% HG2 LYS+ 121 - HN ILE 103 14.70 +/- 0.80 0.088% * 0.7841% (0.92 0.02 0.02) = 0.001% QB ALA 20 - HN ILE 103 17.30 +/- 0.81 0.031% * 0.3188% (0.38 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 6 structures by 0.23 A, kept. Peak 636 (0.98, 8.62, 122.05 ppm): 7 chemical-shift based assignments, quality = 0.843, support = 6.18, residual support = 125.2: QG2 ILE 103 - HN ILE 103 3.38 +/- 0.28 39.236% * 86.1392% (1.00 6.28 125.16) = 81.157% kept QD1 ILE 103 - HN ILE 103 3.11 +/- 0.35 60.500% * 12.9696% (0.16 5.75 125.16) = 18.842% kept QD2 LEU 40 - HN ILE 103 7.76 +/- 0.35 0.247% * 0.2533% (0.92 0.02 0.02) = 0.002% QD1 LEU 67 - HN ILE 103 15.07 +/- 1.29 0.005% * 0.2623% (0.96 0.02 0.02) = 0.000% QD2 LEU 71 - HN ILE 103 15.57 +/- 1.21 0.004% * 0.0763% (0.28 0.02 0.02) = 0.000% HB VAL 75 - HN ILE 103 13.71 +/- 0.94 0.008% * 0.0371% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN ILE 103 19.92 +/- 0.85 0.001% * 0.2623% (0.96 0.02 0.02) = 0.000% Distance limit 4.01 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 = 0.164, support = 7.38, residual support = 201.4: HG LEU 104 - HN LEU 104 3.44 +/- 0.44 96.249% * 95.7082% (0.16 7.38 201.46) = 99.975% kept HG2 LYS+ 106 - HN LEU 104 6.40 +/- 0.47 3.135% * 0.6770% (0.43 0.02 0.02) = 0.023% HB3 LYS+ 121 - HN LEU 104 8.38 +/- 0.60 0.590% * 0.2592% (0.16 0.02 0.02) = 0.002% HG2 LYS+ 33 - HN LEU 104 16.70 +/- 1.27 0.010% * 1.5449% (0.98 0.02 0.02) = 0.000% QG LYS+ 81 - HN LEU 104 17.92 +/- 0.65 0.006% * 0.8607% (0.55 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN LEU 104 18.60 +/- 0.65 0.005% * 0.5117% (0.32 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN LEU 104 18.23 +/- 0.78 0.005% * 0.4382% (0.28 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 638 (1.00, 9.38, 128.74 ppm): 4 chemical-shift based assignments, quality = 0.194, support = 0.0196, residual support = 0.0196: QD2 LEU 40 - HN LEU 104 5.15 +/- 0.35 95.040% * 12.8466% (0.20 0.02 0.02) = 93.966% kept QD1 ILE 119 - HN LEU 104 9.03 +/- 0.69 3.910% * 12.8466% (0.20 0.02 0.02) = 3.866% kept HB VAL 75 - HN LEU 104 13.43 +/- 0.35 0.320% * 63.6298% (0.98 0.02 0.02) = 1.569% QD1 LEU 67 - HN LEU 104 12.28 +/- 1.56 0.729% * 10.6769% (0.16 0.02 0.02) = 0.599% Distance limit 3.74 A violated in 20 structures by 1.37 A, eliminated. Peak unassigned. Peak 639 (0.72, 9.38, 128.74 ppm): 3 chemical-shift based assignments, quality = 0.606, support = 7.52, residual support = 201.4: QD2 LEU 104 - HN LEU 104 2.14 +/- 0.27 96.488% * 99.6484% (0.61 7.52 201.46) = 99.993% kept QD1 LEU 98 - HN LEU 104 3.86 +/- 0.32 3.512% * 0.1877% (0.43 0.02 5.02) = 0.007% QD1 ILE 19 - HN LEU 104 18.33 +/- 0.90 0.000% * 0.1640% (0.38 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 640 (3.00, 7.80, 116.22 ppm): 4 chemical-shift based assignments, quality = 0.43, support = 7.79, residual support = 60.4: HB2 PHE 97 - HN ASP- 105 2.46 +/- 0.37 99.588% * 99.0262% (0.43 7.79 60.38) = 99.998% kept QE LYS+ 99 - HN ASP- 105 6.90 +/- 1.03 0.406% * 0.4634% (0.78 0.02 0.02) = 0.002% QE LYS+ 38 - HN ASP- 105 14.48 +/- 0.56 0.004% * 0.2222% (0.38 0.02 0.02) = 0.000% HB3 TRP 27 - HN ASP- 105 16.01 +/- 0.18 0.002% * 0.2882% (0.49 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 641 (2.37, 7.80, 116.22 ppm): 5 chemical-shift based assignments, quality = 0.783, support = 4.43, residual support = 60.4: HB3 PHE 97 - HN ASP- 105 3.41 +/- 0.45 99.806% * 98.6346% (0.78 4.43 60.38) = 99.999% kept HB2 GLU- 100 - HN ASP- 105 10.53 +/- 0.79 0.163% * 0.5693% (1.00 0.02 0.02) = 0.001% HB2 GLN 116 - HN ASP- 105 14.26 +/- 0.32 0.023% * 0.5442% (0.96 0.02 0.02) = 0.000% QG GLU- 79 - HN ASP- 105 19.55 +/- 0.70 0.004% * 0.1583% (0.28 0.02 0.02) = 0.000% HB2 PRO 58 - HN ASP- 105 19.20 +/- 0.19 0.004% * 0.0936% (0.16 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 642 (2.24, 7.80, 116.22 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 3.79, residual support = 33.4: O HB2 ASP- 105 - HN ASP- 105 3.30 +/- 0.23 99.790% * 97.5734% (0.61 3.79 33.43) = 99.999% kept HG12 ILE 119 - HN ASP- 105 9.98 +/- 0.36 0.144% * 0.3643% (0.43 0.02 0.02) = 0.001% HG2 GLU- 100 - HN ASP- 105 11.57 +/- 0.37 0.059% * 0.1678% (0.20 0.02 0.02) = 0.000% HG3 MET 92 - HN ASP- 105 19.20 +/- 0.99 0.003% * 0.8480% (1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HN ASP- 105 20.61 +/- 0.36 0.002% * 0.8107% (0.96 0.02 0.02) = 0.000% HB3 ASP- 76 - HN ASP- 105 19.89 +/- 0.36 0.002% * 0.2358% (0.28 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 643 (1.87, 7.80, 116.22 ppm): 11 chemical-shift based assignments, quality = 0.565, support = 3.61, residual support = 32.4: O HB3 ASP- 105 - HN ASP- 105 2.65 +/- 0.18 96.915% * 29.4210% (0.55 3.55 33.43) = 95.333% kept QB LYS+ 106 - HN ASP- 105 5.14 +/- 0.16 2.021% * 68.9953% (0.96 4.76 11.58) = 4.662% kept HB ILE 103 - HN ASP- 105 5.75 +/- 0.16 1.048% * 0.1302% (0.43 0.02 1.51) = 0.005% HB3 LYS+ 38 - HN ASP- 105 14.44 +/- 0.77 0.004% * 0.1475% (0.49 0.02 0.02) = 0.000% QB LYS+ 33 - HN ASP- 105 15.95 +/- 0.29 0.002% * 0.2201% (0.73 0.02 0.02) = 0.000% HG3 PRO 68 - HN ASP- 105 14.75 +/- 0.82 0.004% * 0.1138% (0.38 0.02 0.02) = 0.000% HB ILE 56 - HN ASP- 105 16.97 +/- 0.57 0.002% * 0.2201% (0.73 0.02 0.02) = 0.000% QB LYS+ 81 - HN ASP- 105 18.27 +/- 0.48 0.001% * 0.2798% (0.92 0.02 0.02) = 0.000% HB3 GLN 90 - HN ASP- 105 19.18 +/- 0.59 0.001% * 0.2532% (0.84 0.02 0.02) = 0.000% HB3 GLN 30 - HN ASP- 105 15.74 +/- 0.75 0.002% * 0.0715% (0.24 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ASP- 105 23.32 +/- 0.65 0.000% * 0.1475% (0.49 0.02 0.02) = 0.000% Distance limit 4.05 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 = 0.299, support = 4.88, residual support = 15.2: HG2 LYS+ 106 - HN ASP- 105 5.31 +/- 0.33 34.178% * 62.6864% (0.43 3.94 11.58) = 50.853% kept HG LEU 104 - HN ASP- 105 4.79 +/- 0.46 58.111% * 35.6153% (0.16 5.85 18.92) = 49.124% kept HB3 LYS+ 121 - HN ASP- 105 6.87 +/- 0.58 7.604% * 0.1218% (0.16 0.02 0.02) = 0.022% HG2 LYS+ 33 - HN ASP- 105 18.00 +/- 1.25 0.024% * 0.7259% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN ASP- 105 16.23 +/- 0.75 0.041% * 0.2059% (0.28 0.02 0.02) = 0.000% QG LYS+ 81 - HN ASP- 105 18.25 +/- 0.71 0.021% * 0.4044% (0.55 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN ASP- 105 18.14 +/- 0.75 0.021% * 0.2404% (0.32 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 645 (1.00, 7.80, 116.22 ppm): 4 chemical-shift based assignments, quality = 0.193, support = 0.0195, residual support = 0.0195: QD2 LEU 40 - HN ASP- 105 5.27 +/- 0.31 89.220% * 12.8466% (0.20 0.02 0.02) = 88.184% kept QD1 ILE 119 - HN ASP- 105 7.92 +/- 0.76 9.386% * 12.8466% (0.20 0.02 0.02) = 9.277% kept HB VAL 75 - HN ASP- 105 13.47 +/- 0.40 0.342% * 63.6298% (0.98 0.02 0.02) = 1.675% QD1 LEU 67 - HN ASP- 105 11.90 +/- 1.66 1.052% * 10.6769% (0.16 0.02 0.02) = 0.864% Distance limit 3.47 A violated in 20 structures by 1.71 A, eliminated. Peak unassigned. Peak 646 (2.24, 8.97, 118.18 ppm): 5 chemical-shift based assignments, quality = 0.956, support = 2.96, residual support = 11.6: HB2 ASP- 105 - HN LYS+ 106 3.01 +/- 0.27 99.989% * 98.1952% (0.96 2.96 11.58) = 100.000% kept HG3 MET 92 - HN LYS+ 106 17.06 +/- 1.02 0.004% * 0.5428% (0.78 0.02 0.02) = 0.000% HG2 GLU- 100 - HN LYS+ 106 15.90 +/- 0.39 0.005% * 0.3787% (0.55 0.02 0.02) = 0.000% HB3 ASP- 76 - HN LYS+ 106 20.86 +/- 0.33 0.001% * 0.4626% (0.67 0.02 0.02) = 0.000% HB2 GLU- 29 - HN LYS+ 106 24.32 +/- 0.32 0.000% * 0.4207% (0.61 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 647 (1.87, 8.97, 118.18 ppm): 11 chemical-shift based assignments, quality = 0.916, support = 4.82, residual support = 107.0: O QB LYS+ 106 - HN LYS+ 106 3.29 +/- 0.09 78.703% * 70.1143% (0.96 4.96 117.29) = 90.306% kept HB3 ASP- 105 - HN LYS+ 106 4.12 +/- 0.10 20.901% * 28.3392% (0.55 3.51 11.58) = 9.694% kept HB ILE 103 - HN LYS+ 106 8.08 +/- 0.29 0.366% * 0.1271% (0.43 0.02 0.02) = 0.001% HB ILE 56 - HN LYS+ 106 14.22 +/- 0.66 0.013% * 0.2149% (0.73 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 106 18.66 +/- 0.77 0.002% * 0.2472% (0.84 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 106 16.56 +/- 0.95 0.005% * 0.1111% (0.38 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 106 19.22 +/- 0.53 0.002% * 0.2732% (0.92 0.02 0.02) = 0.000% QB LYS+ 33 - HN LYS+ 106 19.55 +/- 0.32 0.002% * 0.2149% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LYS+ 106 18.54 +/- 0.82 0.003% * 0.1441% (0.49 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 106 21.44 +/- 0.88 0.001% * 0.1441% (0.49 0.02 0.02) = 0.000% HB3 GLN 30 - HN LYS+ 106 19.23 +/- 0.71 0.002% * 0.0698% (0.24 0.02 0.02) = 0.000% Distance limit 3.61 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 = 0.236, support = 1.56, residual support = 1.56: QG2 THR 118 - HN LYS+ 106 4.28 +/- 0.24 100.000% *100.0000% (0.24 1.56 1.56) = 100.000% kept Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 651 (3.20, 9.57, 125.50 ppm): 1 chemical-shift based assignment, quality = 0.995, support = 2.0, residual support = 29.6: HB2 PHE 95 - HN VAL 107 3.60 +/- 0.51 100.000% *100.0000% (1.00 2.00 29.62) = 100.000% kept Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 652 (2.41, 9.57, 125.50 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.33, residual support = 51.0: O HB VAL 107 - HN VAL 107 2.51 +/- 0.12 99.956% * 99.2175% (0.98 3.33 50.96) = 100.000% kept HB3 PHE 45 - HN VAL 107 9.98 +/- 0.26 0.026% * 0.2608% (0.43 0.02 0.02) = 0.000% QE LYS+ 112 - HN VAL 107 11.08 +/- 1.32 0.018% * 0.2608% (0.43 0.02 0.02) = 0.000% QG GLN 32 - HN VAL 107 20.41 +/- 0.67 0.000% * 0.2608% (0.43 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 653 (1.88, 9.57, 125.50 ppm): 8 chemical-shift based assignments, quality = 0.236, support = 4.6, residual support = 23.2: QB LYS+ 106 - HN VAL 107 3.13 +/- 0.16 99.864% * 92.5288% (0.24 4.60 23.24) = 99.998% kept HB ILE 56 - HN VAL 107 10.67 +/- 0.68 0.073% * 1.4267% (0.84 0.02 0.02) = 0.001% HB2 MET 92 - HN VAL 107 11.72 +/- 0.60 0.038% * 1.3369% (0.78 0.02 0.02) = 0.001% HB3 PRO 58 - HN VAL 107 14.51 +/- 0.30 0.011% * 0.8314% (0.49 0.02 0.02) = 0.000% HB3 GLN 30 - HN VAL 107 18.52 +/- 0.73 0.003% * 1.6329% (0.96 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN VAL 107 20.52 +/- 0.60 0.001% * 1.6742% (0.98 0.02 0.02) = 0.000% QB LYS+ 81 - HN VAL 107 16.83 +/- 0.58 0.004% * 0.3380% (0.20 0.02 0.02) = 0.000% HB3 GLN 90 - HN VAL 107 15.95 +/- 0.67 0.006% * 0.2312% (0.14 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 654 (1.12, 9.57, 125.50 ppm): 5 chemical-shift based assignments, quality = 0.93, support = 0.0194, residual support = 0.0194: HG13 ILE 119 - HN VAL 107 8.46 +/- 1.01 85.426% * 34.7291% (0.98 0.02 0.02) = 93.832% kept HD3 LYS+ 112 - HN VAL 107 12.79 +/- 0.54 8.477% * 11.5026% (0.32 0.02 0.02) = 3.084% kept HB3 LEU 31 - HN VAL 107 16.73 +/- 0.44 1.635% * 35.2539% (1.00 0.02 0.02) = 1.823% QB ALA 20 - HN VAL 107 16.31 +/- 0.39 1.908% * 11.5026% (0.32 0.02 0.02) = 0.694% QG1 VAL 24 - HN VAL 107 15.70 +/- 1.14 2.554% * 7.0117% (0.20 0.02 0.02) = 0.566% Distance limit 4.03 A violated in 20 structures by 4.28 A, eliminated. Peak unassigned. Peak 655 (2.05, 9.14, 128.89 ppm): 7 chemical-shift based assignments, quality = 0.882, support = 3.63, residual support = 59.1: O HB VAL 108 - HN VAL 108 2.47 +/- 0.06 99.977% * 97.8456% (0.88 3.63 59.13) = 100.000% kept HB2 PRO 93 - HN VAL 108 10.83 +/- 0.64 0.015% * 0.5394% (0.88 0.02 0.02) = 0.000% HB ILE 119 - HN VAL 108 12.27 +/- 0.45 0.007% * 0.3338% (0.55 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN VAL 108 17.56 +/- 0.83 0.001% * 0.5843% (0.96 0.02 0.02) = 0.000% HB2 GLN 30 - HN VAL 108 23.01 +/- 0.92 0.000% * 0.3338% (0.55 0.02 0.02) = 0.000% HB3 GLU- 100 - HN VAL 108 22.19 +/- 0.48 0.000% * 0.2626% (0.43 0.02 0.02) = 0.000% HG3 GLN 30 - HN VAL 108 23.98 +/- 1.19 0.000% * 0.1005% (0.16 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 656 (1.13, 9.14, 128.89 ppm): 4 chemical-shift based assignments, quality = 0.814, support = 0.0197, residual support = 0.0197: HG13 ILE 119 - HN VAL 108 10.90 +/- 0.97 70.560% * 33.4049% (0.88 0.02 0.02) = 88.555% kept HG2 LYS+ 121 - HN VAL 108 13.02 +/- 0.64 25.536% * 7.4910% (0.20 0.02 0.02) = 7.187% kept QB ALA 20 - HN VAL 108 19.23 +/- 0.41 2.441% * 27.4867% (0.73 0.02 0.02) = 2.521% kept HB3 LEU 31 - HN VAL 108 20.98 +/- 0.44 1.463% * 31.6173% (0.84 0.02 0.02) = 1.737% Distance limit 3.90 A violated in 20 structures by 6.37 A, eliminated. Peak unassigned. Peak 658 (1.07, 9.14, 128.89 ppm): 3 chemical-shift based assignments, quality = 0.595, support = 0.02, residual support = 0.02: HG3 LYS+ 112 - HN VAL 108 10.92 +/- 0.56 78.164% * 14.4433% (0.32 0.02 0.02) = 55.501% kept HG LEU 63 - HN VAL 108 13.97 +/- 0.97 19.382% * 41.0681% (0.92 0.02 0.02) = 39.132% kept QG2 VAL 24 - HN VAL 108 19.54 +/- 0.99 2.454% * 44.4886% (1.00 0.02 0.02) = 5.366% kept Distance limit 3.75 A violated in 20 structures by 6.72 A, eliminated. Peak unassigned. Peak 659 (3.73, 9.10, 128.88 ppm): 4 chemical-shift based assignments, quality = 0.43, support = 3.2, residual support = 12.8: O HA VAL 75 - HN ASP- 76 2.21 +/- 0.02 99.997% * 97.9144% (0.43 3.20 12.79) = 100.000% kept HA ALA 61 - HN ASP- 76 13.35 +/- 0.29 0.002% * 0.6125% (0.43 0.02 0.02) = 0.000% HD3 PRO 58 - HN ASP- 76 15.30 +/- 0.32 0.001% * 1.1910% (0.84 0.02 0.02) = 0.000% HD2 PRO 68 - HN ASP- 76 19.75 +/- 0.56 0.000% * 0.2822% (0.20 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 660 (2.90, 9.10, 128.88 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.32, residual support = 18.8: O HB2 ASP- 76 - HN ASP- 76 2.52 +/- 0.36 99.543% * 99.1376% (1.00 3.32 18.83) = 99.999% kept HB2 ASP- 78 - HN ASP- 76 6.49 +/- 0.45 0.456% * 0.2910% (0.49 0.02 5.52) = 0.001% HB2 ASN 69 - HN ASP- 76 22.06 +/- 0.45 0.000% * 0.5715% (0.96 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 661 (2.25, 9.10, 128.88 ppm): 8 chemical-shift based assignments, quality = 0.403, support = 0.0196, residual support = 0.0196: HB2 ASP- 44 - HN ASP- 76 9.13 +/- 0.79 66.851% * 4.4395% (0.16 0.02 0.02) = 41.942% kept QG GLN 90 - HN ASP- 76 12.35 +/- 1.12 12.714% * 10.1305% (0.38 0.02 0.02) = 18.203% kept HB2 GLU- 29 - HN ASP- 76 14.48 +/- 0.56 4.486% * 23.8206% (0.88 0.02 0.02) = 15.103% kept HB3 PHE 72 - HN ASP- 76 12.92 +/- 0.25 8.463% * 7.5049% (0.28 0.02 0.02) = 8.976% kept HG3 MET 92 - HN ASP- 76 15.66 +/- 0.99 2.860% * 19.6004% (0.73 0.02 0.02) = 7.923% kept HG12 ILE 119 - HN ASP- 76 16.92 +/- 0.40 1.670% * 23.8206% (0.88 0.02 0.02) = 5.622% kept QG GLU- 14 - HN ASP- 76 18.39 +/- 2.26 1.520% * 5.3417% (0.20 0.02 0.02) = 1.147% HB2 ASP- 105 - HN ASP- 76 17.42 +/- 0.52 1.435% * 5.3417% (0.20 0.02 0.02) = 1.083% Distance limit 3.83 A violated in 20 structures by 4.70 A, eliminated. Peak unassigned. Peak 662 (0.45, 9.10, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.43, support = 3.2, residual support = 12.8: QG1 VAL 75 - HN ASP- 76 3.22 +/- 0.53 99.960% * 99.7125% (0.43 3.20 12.79) = 100.000% kept QD1 LEU 115 - HN ASP- 76 12.73 +/- 0.83 0.040% * 0.2875% (0.20 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 663 (0.13, 9.10, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.956, support = 3.2, residual support = 12.8: QG2 VAL 75 - HN ASP- 76 3.87 +/- 0.48 99.690% * 99.4905% (0.96 3.20 12.79) = 99.998% kept QG2 VAL 42 - HN ASP- 76 10.81 +/- 0.65 0.310% * 0.5095% (0.78 0.02 0.02) = 0.002% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 664 (3.69, 8.60, 114.88 ppm): 5 chemical-shift based assignments, quality = 0.21, support = 2.08, residual support = 9.09: O HA2 GLY 109 - HN GLY 109 2.88 +/- 0.20 99.960% * 90.5036% (0.21 2.08 9.09) = 99.999% kept HA THR 118 - HN GLY 109 11.88 +/- 0.44 0.022% * 2.2754% (0.55 0.02 0.02) = 0.001% HA ILE 119 - HN GLY 109 14.10 +/- 0.34 0.008% * 2.8926% (0.70 0.02 0.02) = 0.000% HA ALA 84 - HN GLY 109 14.24 +/- 0.73 0.007% * 1.7111% (0.41 0.02 0.02) = 0.000% HB2 TRP 49 - HN GLY 109 16.47 +/- 1.34 0.003% * 2.6173% (0.63 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 666 (1.22, 8.60, 114.88 ppm): 5 chemical-shift based assignments, quality = 0.635, support = 0.0199, residual support = 0.0199: HG3 LYS+ 111 - HN GLY 109 8.22 +/- 0.90 86.835% * 30.5246% (0.63 0.02 0.02) = 86.726% kept HG12 ILE 89 - HN GLY 109 12.06 +/- 0.92 11.421% * 33.7349% (0.70 0.02 0.02) = 12.606% kept HG2 LYS+ 74 - HN GLY 109 17.08 +/- 0.80 1.267% * 11.8643% (0.25 0.02 0.02) = 0.492% HG3 LYS+ 99 - HN GLY 109 21.25 +/- 0.47 0.327% * 10.1607% (0.21 0.02 0.02) = 0.109% HG LEU 71 - HN GLY 109 24.28 +/- 1.13 0.151% * 13.7156% (0.28 0.02 0.02) = 0.068% Distance limit 4.94 A violated in 20 structures by 3.08 A, eliminated. Peak unassigned. Peak 667 (0.90, 8.60, 114.88 ppm): 2 chemical-shift based assignments, quality = 0.548, support = 3.09, residual support = 4.23: QG1 VAL 108 - HN GLY 109 2.99 +/- 0.31 99.991% * 99.6188% (0.55 3.09 4.23) = 100.000% kept QD1 LEU 40 - HN GLY 109 14.65 +/- 0.43 0.009% * 0.3812% (0.32 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 668 (3.69, 8.75, 122.21 ppm): 5 chemical-shift based assignments, quality = 0.278, support = 1.89, residual support = 5.52: O HA2 GLY 109 - HN ALA 110 2.37 +/- 0.30 99.987% * 89.6801% (0.28 1.89 5.52) = 100.000% kept HA THR 118 - HN ALA 110 12.34 +/- 0.50 0.008% * 2.4727% (0.73 0.02 0.02) = 0.000% HA ILE 119 - HN ALA 110 14.69 +/- 0.57 0.003% * 3.1434% (0.92 0.02 0.02) = 0.000% HB2 TRP 49 - HN ALA 110 17.09 +/- 1.36 0.002% * 2.8443% (0.84 0.02 0.02) = 0.000% HA ALA 84 - HN ALA 110 18.04 +/- 0.70 0.001% * 1.8595% (0.55 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 669 (1.84, 8.75, 122.21 ppm): 9 chemical-shift based assignments, quality = 0.878, support = 0.0184, residual support = 0.0184: HB3 PRO 52 - HN ALA 110 8.97 +/- 1.79 77.016% * 24.2980% (0.96 0.02 0.02) = 91.815% kept HG2 ARG+ 54 - HN ALA 110 12.86 +/- 1.71 9.852% * 5.0299% (0.20 0.02 0.02) = 2.431% HG12 ILE 103 - HN ALA 110 16.78 +/- 0.57 2.441% * 15.4158% (0.61 0.02 0.02) = 1.846% HG LEU 123 - HN ALA 110 18.63 +/- 1.16 1.375% * 24.2980% (0.96 0.02 0.02) = 1.640% HB3 ASP- 105 - HN ALA 110 15.05 +/- 0.52 4.816% * 4.1803% (0.16 0.02 0.02) = 0.988% HB ILE 103 - HN ALA 110 18.35 +/- 0.49 1.428% * 5.9918% (0.24 0.02 0.02) = 0.420% QB LYS+ 66 - HN ALA 110 17.29 +/- 0.75 2.016% * 4.1803% (0.16 0.02 0.02) = 0.413% HB VAL 41 - HN ALA 110 20.94 +/- 0.86 0.666% * 9.5391% (0.38 0.02 0.02) = 0.312% HG3 PRO 68 - HN ALA 110 22.85 +/- 0.87 0.389% * 7.0667% (0.28 0.02 0.02) = 0.135% Distance limit 4.75 A violated in 20 structures by 4.23 A, eliminated. Peak unassigned. Peak 670 (1.44, 8.75, 122.21 ppm): 8 chemical-shift based assignments, quality = 0.43, support = 2.21, residual support = 6.95: O QB ALA 110 - HN ALA 110 2.75 +/- 0.15 99.988% * 90.6018% (0.43 2.21 6.95) = 100.000% kept QB ALA 61 - HN ALA 110 13.76 +/- 0.77 0.008% * 1.4953% (0.78 0.02 0.02) = 0.000% QG LYS+ 66 - HN ALA 110 18.11 +/- 0.97 0.001% * 1.8726% (0.98 0.02 0.02) = 0.000% HB3 LEU 67 - HN ALA 110 21.10 +/- 0.71 0.001% * 1.8263% (0.96 0.02 0.02) = 0.000% HG LEU 80 - HN ALA 110 20.65 +/- 1.75 0.001% * 0.9299% (0.49 0.02 0.02) = 0.000% HG LEU 73 - HN ALA 110 22.16 +/- 1.36 0.000% * 1.4953% (0.78 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 110 23.94 +/- 1.30 0.000% * 1.1587% (0.61 0.02 0.02) = 0.000% HG12 ILE 19 - HN ALA 110 24.21 +/- 0.71 0.000% * 0.6202% (0.32 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 671 (2.02, 7.58, 125.75 ppm): 8 chemical-shift based assignments, quality = 0.995, support = 6.47, residual support = 309.3: O HB2 LYS+ 111 - HN LYS+ 111 3.35 +/- 0.52 72.467% * 98.7557% (1.00 6.47 309.39) = 99.972% kept QB GLU- 114 - HN LYS+ 111 4.03 +/- 0.63 27.528% * 0.0723% (0.24 0.02 0.20) = 0.028% HB2 GLN 17 - HN LYS+ 111 21.74 +/- 1.10 0.001% * 0.2932% (0.96 0.02 0.02) = 0.000% HB3 PRO 68 - HN LYS+ 111 22.68 +/- 0.69 0.001% * 0.2401% (0.78 0.02 0.02) = 0.000% QB GLU- 15 - HN LYS+ 111 23.98 +/- 0.76 0.001% * 0.2932% (0.96 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LYS+ 111 29.30 +/- 0.77 0.000% * 0.2227% (0.73 0.02 0.02) = 0.000% HB ILE 19 - HN LYS+ 111 23.24 +/- 0.81 0.001% * 0.0504% (0.16 0.02 0.02) = 0.000% HG3 GLN 30 - HN LYS+ 111 26.05 +/- 1.43 0.000% * 0.0723% (0.24 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 672 (1.52, 7.58, 125.75 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 4.5, residual support = 309.4: O HB3 LYS+ 111 - HN LYS+ 111 2.72 +/- 0.43 99.987% * 98.2754% (0.84 4.50 309.39) = 100.000% kept HB3 LYS+ 121 - HN LYS+ 111 14.85 +/- 0.42 0.006% * 0.4994% (0.96 0.02 0.02) = 0.000% QD LYS+ 66 - HN LYS+ 111 16.01 +/- 1.14 0.004% * 0.3169% (0.61 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN LYS+ 111 17.20 +/- 1.31 0.002% * 0.4089% (0.78 0.02 0.02) = 0.000% HG LEU 104 - HN LYS+ 111 19.70 +/- 0.82 0.001% * 0.4994% (0.96 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.02 A, kept. Peak 673 (1.22, 7.58, 125.75 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 5.99, residual support = 309.4: HG3 LYS+ 111 - HN LYS+ 111 3.57 +/- 0.23 99.979% * 99.2461% (0.84 5.99 309.39) = 100.000% kept HG12 ILE 89 - HN LYS+ 111 16.87 +/- 0.72 0.010% * 0.3661% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN LYS+ 111 17.63 +/- 1.09 0.008% * 0.1287% (0.32 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN LYS+ 111 22.39 +/- 0.76 0.002% * 0.1103% (0.28 0.02 0.02) = 0.000% HG LEU 71 - HN LYS+ 111 24.51 +/- 1.04 0.001% * 0.1488% (0.38 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 1 structures by 0.06 A, kept. Peak 674 (0.80, 7.58, 125.75 ppm): 3 chemical-shift based assignments, quality = 0.546, support = 2.3, residual support = 2.3: QD1 ILE 56 - HN LYS+ 111 2.59 +/- 0.38 99.994% * 98.2474% (0.55 2.30 2.30) = 100.000% kept HG3 LYS+ 121 - HN LYS+ 111 14.82 +/- 0.42 0.004% * 1.4432% (0.92 0.02 0.02) = 0.000% QD2 LEU 73 - HN LYS+ 111 16.71 +/- 1.13 0.002% * 0.3094% (0.20 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 675 (3.46, 8.49, 124.18 ppm): 2 chemical-shift based assignments, quality = 0.726, support = 5.73, residual support = 202.9: O HA LYS+ 112 - HN LYS+ 112 2.76 +/- 0.04 99.997% * 99.8442% (0.73 5.73 202.89) = 100.000% kept HB2 HIS 122 - HN LYS+ 112 15.55 +/- 0.36 0.003% * 0.1558% (0.32 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 676 (2.02, 8.49, 124.18 ppm): 9 chemical-shift based assignments, quality = 0.726, support = 6.96, residual support = 23.7: HB2 LYS+ 111 - HN LYS+ 112 3.92 +/- 0.33 99.787% * 98.5109% (0.73 6.96 23.66) = 100.000% kept HB ILE 119 - HN LYS+ 112 11.31 +/- 0.24 0.194% * 0.0772% (0.20 0.02 0.02) = 0.000% HB3 PRO 68 - HN LYS+ 112 21.07 +/- 0.60 0.005% * 0.3900% (1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HN LYS+ 112 19.72 +/- 0.87 0.007% * 0.2365% (0.61 0.02 0.02) = 0.000% QB GLU- 15 - HN LYS+ 112 22.38 +/- 0.58 0.003% * 0.2365% (0.61 0.02 0.02) = 0.000% HG3 GLN 30 - HN LYS+ 112 26.34 +/- 1.17 0.001% * 0.2365% (0.61 0.02 0.02) = 0.000% HB2 GLN 30 - HN LYS+ 112 25.70 +/- 0.68 0.001% * 0.0772% (0.20 0.02 0.02) = 0.000% HB3 GLU- 100 - HN LYS+ 112 27.78 +/- 0.42 0.001% * 0.1084% (0.28 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LYS+ 112 29.93 +/- 0.62 0.001% * 0.1266% (0.32 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 677 (1.39, 8.49, 124.18 ppm): 9 chemical-shift based assignments, quality = 0.546, support = 5.71, residual support = 202.9: O HB2 LYS+ 112 - HN LYS+ 112 2.33 +/- 0.51 99.993% * 96.5151% (0.55 5.71 202.89) = 100.000% kept HB VAL 42 - HN LYS+ 112 16.06 +/- 0.41 0.002% * 0.5173% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 112 16.49 +/- 1.03 0.002% * 0.5173% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LYS+ 112 16.34 +/- 0.22 0.002% * 0.2324% (0.38 0.02 0.02) = 0.000% HB3 LEU 73 - HN LYS+ 112 20.74 +/- 0.69 0.000% * 0.4497% (0.73 0.02 0.02) = 0.000% QB LEU 98 - HN LYS+ 112 19.08 +/- 0.37 0.001% * 0.2660% (0.43 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 112 25.53 +/- 1.65 0.000% * 0.5173% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 112 26.22 +/- 0.70 0.000% * 0.4131% (0.67 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 112 29.41 +/- 0.50 0.000% * 0.5717% (0.92 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 678 (1.18, 8.49, 124.18 ppm): 4 chemical-shift based assignments, quality = 0.783, support = 5.38, residual support = 202.9: O HB3 LYS+ 112 - HN LYS+ 112 2.98 +/- 0.56 96.544% * 99.4105% (0.78 5.38 202.89) = 99.997% kept HD2 LYS+ 112 - HN LYS+ 112 5.55 +/- 0.09 3.408% * 0.0934% (0.20 0.02 202.89) = 0.003% QG2 THR 94 - HN LYS+ 112 11.44 +/- 0.48 0.045% * 0.3428% (0.73 0.02 0.02) = 0.000% HG13 ILE 103 - HN LYS+ 112 18.03 +/- 0.34 0.003% * 0.1533% (0.32 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 680 (0.38, 8.49, 124.18 ppm): 3 chemical-shift based assignments, quality = 0.485, support = 0.02, residual support = 0.02: QB ALA 47 - HN LYS+ 112 12.19 +/- 0.50 32.712% * 49.1521% (0.61 0.02 0.02) = 45.992% kept QG1 VAL 42 - HN LYS+ 112 11.63 +/- 0.52 43.093% * 34.8105% (0.43 0.02 0.02) = 42.909% kept QB ALA 64 - HN LYS+ 112 12.77 +/- 0.15 24.194% * 16.0373% (0.20 0.02 0.02) = 11.099% kept Distance limit 4.55 A violated in 20 structures by 5.52 A, eliminated. Peak unassigned. Peak 681 (0.80, 8.49, 124.18 ppm): 3 chemical-shift based assignments, quality = 0.546, support = 1.74, residual support = 6.83: QD1 ILE 56 - HN LYS+ 112 2.31 +/- 0.54 99.996% * 97.6911% (0.55 1.74 6.83) = 100.000% kept HG3 LYS+ 121 - HN LYS+ 112 15.86 +/- 0.41 0.002% * 1.9013% (0.92 0.02 0.02) = 0.000% QD2 LEU 73 - HN LYS+ 112 16.74 +/- 0.79 0.002% * 0.4076% (0.20 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 682 (1.06, 8.49, 124.18 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 5.82, residual support = 202.9: HG3 LYS+ 112 - HN LYS+ 112 3.44 +/- 0.12 99.847% * 99.1839% (0.73 5.82 202.89) = 99.999% kept HG LEU 63 - HN LYS+ 112 10.30 +/- 0.45 0.152% * 0.4487% (0.96 0.02 0.02) = 0.001% QG2 VAL 24 - HN LYS+ 112 22.86 +/- 0.79 0.001% * 0.3674% (0.78 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 683 (3.46, 8.43, 117.70 ppm): 2 chemical-shift based assignments, quality = 0.619, support = 5.07, residual support = 14.6: O HA LYS+ 112 - HN ASP- 113 3.52 +/- 0.02 99.981% * 99.8239% (0.62 5.07 14.55) = 100.000% kept HB2 HIS 122 - HN ASP- 113 14.72 +/- 0.31 0.019% * 0.1761% (0.28 0.02 0.02) = 0.000% Distance limit 4.45 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 = 0.787, support = 2.91, residual support = 12.7: O QB ASP- 113 - HN ASP- 113 2.07 +/- 0.07 100.000% *100.0000% (0.79 2.91 12.73) = 100.000% kept Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 685 (2.33, 8.43, 117.70 ppm): 3 chemical-shift based assignments, quality = 0.283, support = 0.0199, residual support = 0.0199: HB2 PRO 58 - HN ASP- 113 11.20 +/- 0.36 81.096% * 12.5312% (0.17 0.02 0.02) = 60.779% kept HG2 PRO 52 - HN ASP- 113 14.44 +/- 0.98 18.788% * 34.5782% (0.47 0.02 0.02) = 38.856% kept HG3 GLU- 25 - HN ASP- 113 33.48 +/- 0.39 0.115% * 52.8905% (0.71 0.02 0.02) = 0.365% Distance limit 5.04 A violated in 20 structures by 5.77 A, eliminated. Peak unassigned. Peak 686 (2.02, 8.43, 117.70 ppm): 8 chemical-shift based assignments, quality = 0.821, support = 2.11, residual support = 4.61: HB2 LYS+ 111 - HN ASP- 113 3.10 +/- 0.60 87.443% * 74.7614% (0.85 2.09 4.12) = 95.860% kept QB GLU- 114 - HN ASP- 113 4.66 +/- 0.26 12.552% * 22.4916% (0.20 2.65 16.10) = 4.140% kept HB2 GLN 17 - HN ASP- 113 20.68 +/- 0.73 0.001% * 0.6873% (0.81 0.02 0.02) = 0.000% HB3 PRO 68 - HN ASP- 113 20.15 +/- 0.61 0.002% * 0.5627% (0.67 0.02 0.02) = 0.000% QB GLU- 15 - HN ASP- 113 22.68 +/- 0.58 0.001% * 0.6873% (0.81 0.02 0.02) = 0.000% HB ILE 19 - HN ASP- 113 23.28 +/- 0.39 0.001% * 0.1182% (0.14 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ASP- 113 31.40 +/- 0.52 0.000% * 0.5220% (0.62 0.02 0.02) = 0.000% HG3 GLN 30 - HN ASP- 113 27.13 +/- 1.07 0.000% * 0.1695% (0.20 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 687 (1.39, 8.43, 117.70 ppm): 9 chemical-shift based assignments, quality = 0.466, support = 5.01, residual support = 14.6: HB2 LYS+ 112 - HN ASP- 113 3.45 +/- 0.06 99.968% * 96.0462% (0.47 5.01 14.55) = 100.000% kept HB VAL 42 - HN ASP- 113 16.52 +/- 0.28 0.008% * 0.5869% (0.71 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ASP- 113 17.15 +/- 0.86 0.007% * 0.5869% (0.71 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ASP- 113 15.95 +/- 0.26 0.010% * 0.2637% (0.32 0.02 0.02) = 0.000% QB LEU 98 - HN ASP- 113 19.14 +/- 0.27 0.003% * 0.3018% (0.37 0.02 0.02) = 0.000% HB3 LEU 73 - HN ASP- 113 21.73 +/- 0.65 0.002% * 0.5102% (0.62 0.02 0.02) = 0.000% QB ALA 12 - HN ASP- 113 26.04 +/- 1.55 0.001% * 0.5869% (0.71 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ASP- 113 26.02 +/- 0.72 0.001% * 0.4687% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ASP- 113 29.75 +/- 0.52 0.000% * 0.6486% (0.79 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 688 (1.18, 8.43, 117.70 ppm): 4 chemical-shift based assignments, quality = 0.667, support = 4.51, residual support = 14.6: HB3 LYS+ 112 - HN ASP- 113 3.54 +/- 0.11 97.832% * 99.2971% (0.67 4.51 14.55) = 99.997% kept HD2 LYS+ 112 - HN ASP- 113 6.74 +/- 0.13 2.097% * 0.1114% (0.17 0.02 14.55) = 0.002% QG2 THR 94 - HN ASP- 113 12.15 +/- 0.55 0.065% * 0.4087% (0.62 0.02 0.02) = 0.000% HG13 ILE 103 - HN ASP- 113 18.05 +/- 0.33 0.006% * 0.1827% (0.28 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 689 (4.37, 8.16, 121.97 ppm): 6 chemical-shift based assignments, quality = 0.995, support = 3.23, residual support = 16.1: O HA ASP- 113 - HN GLU- 114 3.63 +/- 0.03 98.748% * 98.8735% (1.00 3.23 16.10) = 99.997% kept HA ILE 56 - HN GLU- 114 8.32 +/- 0.66 0.789% * 0.2000% (0.32 0.02 0.02) = 0.002% HA PHE 59 - HN GLU- 114 8.93 +/- 0.21 0.447% * 0.2000% (0.32 0.02 0.02) = 0.001% HA LEU 123 - HN GLU- 114 16.27 +/- 0.14 0.012% * 0.1219% (0.20 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLU- 114 20.46 +/- 0.28 0.003% * 0.3736% (0.61 0.02 0.02) = 0.000% HA ASN 35 - HN GLU- 114 26.26 +/- 0.27 0.001% * 0.2312% (0.38 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 690 (2.68, 8.16, 121.97 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 3.23, residual support = 16.1: QB ASP- 113 - HN GLU- 114 2.47 +/- 0.16 100.000% *100.0000% (0.92 3.23 16.10) = 100.000% kept Distance limit 3.75 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 = 0.667, support = 4.11, residual support = 39.1: QG GLU- 114 - HN GLU- 114 3.42 +/- 0.75 99.961% * 97.4728% (0.67 4.11 39.14) = 100.000% kept HG2 PRO 52 - HN GLU- 114 14.83 +/- 1.35 0.026% * 0.6792% (0.96 0.02 0.02) = 0.000% HG2 MET 92 - HN GLU- 114 16.66 +/- 0.75 0.012% * 0.3880% (0.55 0.02 0.02) = 0.000% HB2 GLU- 79 - HN GLU- 114 26.78 +/- 0.38 0.001% * 0.5561% (0.78 0.02 0.02) = 0.000% HG3 GLU- 25 - HN GLU- 114 32.87 +/- 0.38 0.000% * 0.5159% (0.73 0.02 0.02) = 0.000% HG3 GLU- 36 - HN GLU- 114 31.78 +/- 0.79 0.000% * 0.3880% (0.55 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 692 (2.01, 8.16, 121.97 ppm): 8 chemical-shift based assignments, quality = 0.678, support = 3.73, residual support = 35.3: O QB GLU- 114 - HN GLU- 114 2.24 +/- 0.19 84.503% * 61.3456% (0.67 3.92 39.14) = 90.103% kept HB2 LYS+ 111 - HN GLU- 114 3.10 +/- 0.39 15.496% * 36.7458% (0.78 2.00 0.20) = 9.897% kept HB2 GLN 17 - HN GLU- 114 21.32 +/- 0.66 0.000% * 0.4143% (0.88 0.02 0.02) = 0.000% HG2 PRO 68 - HN GLU- 114 19.17 +/- 0.57 0.000% * 0.2017% (0.43 0.02 0.02) = 0.000% QB GLU- 15 - HN GLU- 114 22.85 +/- 0.56 0.000% * 0.4143% (0.88 0.02 0.02) = 0.000% HB3 PRO 68 - HN GLU- 114 19.79 +/- 0.67 0.000% * 0.1524% (0.32 0.02 0.02) = 0.000% HB ILE 19 - HN GLU- 114 23.31 +/- 0.34 0.000% * 0.2564% (0.55 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLU- 114 30.79 +/- 0.51 0.000% * 0.4695% (1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 693 (1.52, 8.16, 121.97 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 0.02, residual support = 0.196: HB3 LYS+ 111 - HN GLU- 114 3.34 +/- 0.30 99.919% * 20.1927% (0.84 0.02 0.20) = 99.919% kept HB3 LYS+ 121 - HN GLU- 114 12.17 +/- 0.28 0.049% * 23.1113% (0.96 0.02 0.02) = 0.056% QD LYS+ 66 - HN GLU- 114 13.94 +/- 1.12 0.024% * 14.6629% (0.61 0.02 0.02) = 0.017% HG LEU 104 - HN GLU- 114 18.54 +/- 0.69 0.004% * 23.1113% (0.96 0.02 0.02) = 0.005% HD3 LYS+ 74 - HN GLU- 114 18.69 +/- 0.98 0.004% * 18.9219% (0.78 0.02 0.02) = 0.004% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 694 (1.14, 8.16, 121.97 ppm): 5 chemical-shift based assignments, quality = 0.236, support = 1.49, residual support = 5.27: QG2 VAL 107 - HN GLU- 114 4.39 +/- 0.15 98.853% * 87.7555% (0.24 1.49 5.27) = 99.967% kept HG13 ILE 119 - HN GLU- 114 9.61 +/- 0.40 0.967% * 2.4253% (0.49 0.02 0.02) = 0.027% HG2 LYS+ 121 - HN GLU- 114 12.81 +/- 0.29 0.165% * 2.7209% (0.55 0.02 0.02) = 0.005% QB ALA 20 - HN GLU- 114 20.10 +/- 0.41 0.011% * 4.9579% (1.00 0.02 0.02) = 0.001% HB3 LEU 31 - HN GLU- 114 25.01 +/- 0.39 0.003% * 2.1404% (0.43 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 695 (3.82, 8.85, 104.25 ppm): 6 chemical-shift based assignments, quality = 0.278, support = 3.59, residual support = 13.9: O HA GLU- 100 - HN GLY 101 3.34 +/- 0.38 99.906% * 95.7071% (0.28 3.59 13.91) = 99.999% kept HA GLN 30 - HN GLY 101 12.33 +/- 1.59 0.058% * 0.6228% (0.32 0.02 0.02) = 0.000% HA VAL 83 - HN GLY 101 13.42 +/- 1.84 0.034% * 0.6228% (0.32 0.02 0.02) = 0.000% HB2 CYS 53 - HN GLY 101 26.29 +/- 1.40 0.000% * 1.7709% (0.92 0.02 0.02) = 0.000% HD2 PRO 58 - HN GLY 101 24.16 +/- 1.05 0.001% * 0.8241% (0.43 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLY 101 29.65 +/- 1.15 0.000% * 0.4523% (0.24 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 696 (3.54, 8.85, 104.25 ppm): 1 chemical-shift based assignment, quality = 0.236, support = 2.72, residual support = 9.44: O HA2 GLY 101 - HN GLY 101 2.61 +/- 0.32 100.000% *100.0000% (0.24 2.72 9.44) = 100.000% kept Distance limit 3.88 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 = 0.278, support = 6.38, residual support = 75.9: O HA GLU- 100 - HN GLU- 100 2.21 +/- 0.04 99.985% * 97.5405% (0.28 6.38 75.90) = 100.000% kept HA GLN 30 - HN GLU- 100 9.94 +/- 0.66 0.013% * 0.3568% (0.32 0.02 0.02) = 0.000% HA VAL 83 - HN GLU- 100 13.58 +/- 0.74 0.002% * 0.3568% (0.32 0.02 0.02) = 0.000% HB2 CYS 53 - HN GLU- 100 25.49 +/- 0.55 0.000% * 1.0146% (0.92 0.02 0.02) = 0.000% HD2 PRO 58 - HN GLU- 100 23.08 +/- 0.40 0.000% * 0.4721% (0.43 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 100 29.31 +/- 0.63 0.000% * 0.2591% (0.24 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 698 (2.10, 10.11, 128.03 ppm): 4 chemical-shift based assignments, quality = 0.43, support = 4.33, residual support = 75.9: HG3 GLU- 100 - HN GLU- 100 2.59 +/- 0.26 99.928% * 97.0802% (0.43 4.33 75.90) = 99.999% kept QB GLN 32 - HN GLU- 100 9.09 +/- 0.55 0.067% * 0.9989% (0.96 0.02 0.02) = 0.001% HB2 PRO 68 - HN GLU- 100 15.14 +/- 0.69 0.003% * 0.9989% (0.96 0.02 0.02) = 0.000% HB VAL 24 - HN GLU- 100 17.29 +/- 0.67 0.001% * 0.9221% (0.88 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 699 (1.76, 10.11, 128.03 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 5.15, residual support = 39.4: HB2 LYS+ 99 - HN GLU- 100 4.42 +/- 0.07 99.631% * 99.0424% (0.49 5.15 39.38) = 99.998% kept HB VAL 43 - HN GLU- 100 11.51 +/- 0.78 0.359% * 0.5265% (0.67 0.02 0.02) = 0.002% QD LYS+ 81 - HN GLU- 100 20.49 +/- 0.93 0.010% * 0.4311% (0.55 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 700 (1.32, 10.11, 128.03 ppm): 6 chemical-shift based assignments, quality = 0.783, support = 6.37, residual support = 39.4: HG2 LYS+ 99 - HN GLU- 100 3.11 +/- 0.37 95.886% * 98.8966% (0.78 6.38 39.38) = 99.985% kept HG2 LYS+ 38 - HN GLU- 100 5.85 +/- 0.54 3.796% * 0.3659% (0.92 0.02 0.02) = 0.015% HB2 LEU 31 - HN GLU- 100 8.38 +/- 0.72 0.306% * 0.1102% (0.28 0.02 0.02) = 0.000% QB ALA 88 - HN GLU- 100 16.33 +/- 0.45 0.006% * 0.3498% (0.88 0.02 0.02) = 0.000% QG2 THR 77 - HN GLU- 100 16.09 +/- 0.51 0.006% * 0.1287% (0.32 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN GLU- 100 26.91 +/- 0.74 0.000% * 0.1488% (0.38 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 702 (1.77, 8.33, 118.17 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.44, residual support = 161.1: O HB2 LYS+ 99 - HN LYS+ 99 3.23 +/- 0.28 99.780% * 98.7611% (0.98 3.44 161.14) = 99.999% kept HB VAL 43 - HN LYS+ 99 9.44 +/- 0.73 0.216% * 0.5166% (0.88 0.02 0.02) = 0.001% QD LYS+ 81 - HN LYS+ 99 19.50 +/- 1.01 0.002% * 0.5596% (0.96 0.02 0.02) = 0.000% HB3 GLN 17 - HN LYS+ 99 20.66 +/- 0.67 0.002% * 0.1628% (0.28 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 703 (1.41, 8.33, 118.17 ppm): 9 chemical-shift based assignments, quality = 0.278, support = 3.04, residual support = 9.82: QB LEU 98 - HN LYS+ 99 2.74 +/- 0.13 99.978% * 89.6856% (0.28 3.04 9.82) = 100.000% kept HB2 LEU 80 - HN LYS+ 99 14.95 +/- 0.49 0.004% * 1.9585% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LYS+ 99 14.93 +/- 0.56 0.004% * 1.5406% (0.73 0.02 0.02) = 0.000% HG LEU 80 - HN LYS+ 99 15.39 +/- 0.79 0.003% * 1.2868% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 99 17.44 +/- 0.32 0.002% * 1.4151% (0.67 0.02 0.02) = 0.000% HB3 LEU 67 - HN LYS+ 99 14.58 +/- 0.34 0.005% * 0.3490% (0.16 0.02 0.02) = 0.000% QB ALA 61 - HN LYS+ 99 16.54 +/- 0.33 0.002% * 0.6888% (0.32 0.02 0.02) = 0.000% QB ALA 110 - HN LYS+ 99 18.90 +/- 0.56 0.001% * 1.4151% (0.67 0.02 0.02) = 0.000% HG12 ILE 19 - HN LYS+ 99 19.68 +/- 0.47 0.001% * 1.6606% (0.78 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 704 (0.72, 8.33, 118.17 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 3.3, residual support = 12.0: QD2 LEU 104 - HN LYS+ 99 1.75 +/- 0.07 99.690% * 99.2018% (0.61 3.30 12.05) = 99.999% kept QD1 LEU 98 - HN LYS+ 99 4.60 +/- 0.21 0.310% * 0.4260% (0.43 0.02 9.82) = 0.001% QD1 ILE 19 - HN LYS+ 99 17.22 +/- 0.81 0.000% * 0.3722% (0.38 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 706 (0.59, 8.33, 118.17 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 2.96, residual support = 12.0: QD1 LEU 104 - HN LYS+ 99 3.63 +/- 0.31 99.459% * 96.9064% (0.73 2.96 12.05) = 99.996% kept QD1 LEU 73 - HN LYS+ 99 9.59 +/- 0.38 0.341% * 0.6554% (0.73 0.02 0.02) = 0.002% QD2 LEU 80 - HN LYS+ 99 12.27 +/- 0.63 0.080% * 0.8847% (0.98 0.02 0.02) = 0.001% QD2 LEU 115 - HN LYS+ 99 12.31 +/- 0.67 0.077% * 0.8981% (1.00 0.02 0.02) = 0.001% QD1 LEU 63 - HN LYS+ 99 13.53 +/- 0.81 0.042% * 0.6554% (0.73 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 707 (2.38, 9.69, 125.68 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 3.42, residual support = 9.35: HB3 PHE 97 - HN LEU 98 3.53 +/- 0.45 99.502% * 96.5532% (0.38 3.42 9.35) = 99.994% kept HB2 GLU- 100 - HN LEU 98 9.29 +/- 0.44 0.408% * 1.1771% (0.78 0.02 0.02) = 0.005% QG GLN 32 - HN LEU 98 12.73 +/- 0.57 0.056% * 0.3545% (0.24 0.02 0.02) = 0.000% HB2 GLN 116 - HN LEU 98 15.50 +/- 0.34 0.019% * 0.9121% (0.61 0.02 0.02) = 0.000% QG GLU- 79 - HN LEU 98 15.91 +/- 0.65 0.015% * 1.0031% (0.67 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 708 (1.84, 9.69, 125.68 ppm): 9 chemical-shift based assignments, quality = 0.437, support = 3.06, residual support = 14.2: HB VAL 41 - HN LEU 98 3.86 +/- 1.38 61.644% * 57.6024% (0.38 3.61 17.15) = 73.108% kept HG12 ILE 103 - HN LEU 98 4.65 +/- 0.41 32.722% * 39.8872% (0.61 1.55 6.16) = 26.872% kept HB3 ASP- 105 - HN LEU 98 6.41 +/- 0.45 3.315% * 0.1398% (0.16 0.02 5.55) = 0.010% HB ILE 103 - HN LEU 98 7.02 +/- 0.31 2.196% * 0.2004% (0.24 0.02 6.16) = 0.009% HG LEU 123 - HN LEU 98 12.58 +/- 0.79 0.065% * 0.8128% (0.96 0.02 0.02) = 0.001% HG3 PRO 68 - HN LEU 98 13.95 +/- 0.82 0.033% * 0.2364% (0.28 0.02 0.02) = 0.000% QB LYS+ 66 - HN LEU 98 14.89 +/- 0.33 0.020% * 0.1398% (0.16 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 98 22.17 +/- 0.94 0.002% * 0.8128% (0.96 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 98 22.40 +/- 0.57 0.002% * 0.1683% (0.20 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 709 (1.41, 9.69, 125.68 ppm): 8 chemical-shift based assignments, quality = 0.667, support = 3.91, residual support = 61.2: O QB LEU 98 - HN LEU 98 2.99 +/- 0.18 99.916% * 96.9523% (0.67 3.91 61.21) = 100.000% kept HB2 LEU 80 - HN LEU 98 11.83 +/- 0.37 0.028% * 0.7109% (0.96 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LEU 98 13.64 +/- 0.32 0.012% * 0.7289% (0.98 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LEU 98 14.30 +/- 0.29 0.009% * 0.7399% (1.00 0.02 0.02) = 0.000% HG LEU 80 - HN LEU 98 12.15 +/- 0.88 0.026% * 0.1753% (0.24 0.02 0.02) = 0.000% HG12 ILE 19 - HN LEU 98 16.41 +/- 0.44 0.004% * 0.2791% (0.38 0.02 0.02) = 0.000% QB ALA 110 - HN LEU 98 15.85 +/- 0.56 0.005% * 0.2068% (0.28 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 98 21.62 +/- 2.15 0.001% * 0.2068% (0.28 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 710 (0.99, 9.69, 125.68 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 4.15, residual support = 8.56: QD2 LEU 40 - HN LEU 98 3.38 +/- 0.24 97.068% * 98.6397% (0.92 4.15 8.56) = 99.989% kept QG2 ILE 103 - HN LEU 98 6.33 +/- 0.27 2.510% * 0.3739% (0.73 0.02 6.16) = 0.010% QD1 LEU 67 - HN LEU 98 10.16 +/- 1.14 0.210% * 0.4545% (0.88 0.02 0.02) = 0.001% HB VAL 75 - HN LEU 98 9.70 +/- 0.52 0.197% * 0.2507% (0.49 0.02 0.02) = 0.001% HG3 LYS+ 74 - HN LEU 98 14.64 +/- 0.41 0.016% * 0.2812% (0.55 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 711 (0.73, 9.69, 125.68 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 0.757, residual support = 5.02: QD2 LEU 104 - HN LEU 98 4.22 +/- 0.18 99.521% * 96.4674% (0.98 0.76 5.02) = 99.996% kept QG2 THR 46 - HN LEU 98 12.43 +/- 0.65 0.164% * 0.8446% (0.32 0.02 0.02) = 0.001% QD1 ILE 19 - HN LEU 98 14.72 +/- 0.76 0.062% * 2.1731% (0.84 0.02 0.02) = 0.001% QG2 VAL 18 - HN LEU 98 11.60 +/- 0.61 0.253% * 0.5149% (0.20 0.02 0.02) = 0.001% Distance limit 4.45 A violated in 0 structures by 0.01 A, kept. Peak 712 (0.58, 9.69, 125.68 ppm): 5 chemical-shift based assignments, quality = 0.709, support = 0.02, residual support = 0.02: QD1 LEU 73 - HN LEU 98 7.58 +/- 0.35 56.425% * 28.5017% (0.78 0.02 0.02) = 71.460% kept QD1 LEU 63 - HN LEU 98 10.74 +/- 0.82 7.509% * 28.5017% (0.78 0.02 0.02) = 9.510% kept QD2 LEU 115 - HN LEU 98 9.23 +/- 0.69 18.746% * 10.1246% (0.28 0.02 0.02) = 8.434% kept QD2 LEU 63 - HN LEU 98 11.11 +/- 0.37 5.718% * 24.2875% (0.67 0.02 0.02) = 6.171% kept QD2 LEU 80 - HN LEU 98 9.93 +/- 0.49 11.602% * 8.5845% (0.24 0.02 0.02) = 4.426% kept Distance limit 4.39 A violated in 20 structures by 2.48 A, eliminated. Peak unassigned. Peak 713 (2.99, 8.40, 123.79 ppm): 4 chemical-shift based assignments, quality = 0.882, support = 4.46, residual support = 55.1: O HB2 PHE 97 - HN PHE 97 2.74 +/- 0.39 97.621% * 99.2519% (0.88 4.46 55.15) = 99.997% kept QE LYS+ 106 - HN PHE 97 5.66 +/- 0.71 2.196% * 0.1189% (0.24 0.02 11.78) = 0.003% QE LYS+ 99 - HN PHE 97 8.50 +/- 0.83 0.175% * 0.1637% (0.32 0.02 0.02) = 0.000% HB3 TRP 27 - HN PHE 97 13.85 +/- 0.21 0.008% * 0.4655% (0.92 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 714 (2.63, 8.40, 123.79 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 4.94, residual support = 31.1: HG2 MET 96 - HN PHE 97 4.13 +/- 0.12 99.983% * 99.4488% (0.49 4.94 31.07) = 100.000% kept HB2 PRO 52 - HN PHE 97 18.01 +/- 1.79 0.017% * 0.5512% (0.67 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 715 (2.38, 8.40, 123.79 ppm): 4 chemical-shift based assignments, quality = 0.512, support = 0.02, residual support = 0.02: HB2 GLU- 100 - HN PHE 97 12.30 +/- 0.58 54.068% * 14.8614% (0.32 0.02 0.02) = 45.964% kept QG GLU- 79 - HN PHE 97 17.02 +/- 0.58 7.872% * 45.5479% (1.00 0.02 0.02) = 20.510% kept QG GLN 32 - HN PHE 97 16.08 +/- 0.73 11.237% * 30.5317% (0.67 0.02 0.02) = 19.626% kept HB2 GLN 116 - HN PHE 97 13.84 +/- 0.35 26.823% * 9.0591% (0.20 0.02 0.02) = 13.900% kept Distance limit 4.57 A violated in 20 structures by 6.51 A, eliminated. Peak unassigned. Peak 716 (2.24, 8.40, 123.79 ppm): 5 chemical-shift based assignments, quality = 0.956, support = 3.44, residual support = 60.4: HB2 ASP- 105 - HN PHE 97 4.29 +/- 0.23 99.794% * 98.4403% (0.96 3.44 60.38) = 99.999% kept HG2 GLU- 100 - HN PHE 97 13.13 +/- 0.39 0.127% * 0.3273% (0.55 0.02 0.02) = 0.000% HG3 MET 92 - HN PHE 97 16.31 +/- 0.96 0.039% * 0.4691% (0.78 0.02 0.02) = 0.000% HB3 ASP- 76 - HN PHE 97 16.83 +/- 0.34 0.029% * 0.3998% (0.67 0.02 0.02) = 0.000% HB2 GLU- 29 - HN PHE 97 19.52 +/- 0.36 0.012% * 0.3635% (0.61 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 717 (1.90, 8.40, 123.79 ppm): 5 chemical-shift based assignments, quality = 0.676, support = 0.02, residual support = 0.02: HB2 MET 92 - HN PHE 97 14.35 +/- 0.70 34.450% * 27.0680% (0.73 0.02 0.02) = 42.513% kept HB3 GLN 30 - HN PHE 97 14.45 +/- 0.77 33.220% * 18.1442% (0.49 0.02 0.02) = 27.480% kept HB3 PRO 58 - HN PHE 97 16.67 +/- 0.27 13.909% * 35.6359% (0.96 0.02 0.02) = 22.597% kept HB3 LYS+ 38 - HN PHE 97 16.02 +/- 0.54 18.015% * 8.7877% (0.24 0.02 0.02) = 7.217% kept HG3 MET 11 - HN PHE 97 31.85 +/- 3.30 0.407% * 10.3642% (0.28 0.02 0.02) = 0.192% Distance limit 4.68 A violated in 20 structures by 7.30 A, eliminated. Peak unassigned. Peak 718 (1.00, 8.40, 123.79 ppm): 5 chemical-shift based assignments, quality = 0.364, support = 1.18, residual support = 1.02: QG2 ILE 103 - HN PHE 97 4.19 +/- 0.36 86.700% * 38.7231% (0.32 1.21 0.95) = 81.974% kept QD2 LEU 40 - HN PHE 97 5.87 +/- 0.24 12.673% * 58.1819% (0.55 1.08 1.30) = 18.004% kept HB VAL 75 - HN PHE 97 10.56 +/- 0.46 0.382% * 1.7429% (0.88 0.02 0.02) = 0.016% QD1 LEU 67 - HN PHE 97 12.14 +/- 1.45 0.212% * 0.9613% (0.49 0.02 0.02) = 0.005% HG3 LYS+ 74 - HN PHE 97 15.83 +/- 0.49 0.033% * 0.3908% (0.20 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 719 (2.52, 9.32, 123.66 ppm): 3 chemical-shift based assignments, quality = 0.238, support = 0.0194, residual support = 0.0194: HB3 TRP 87 - HN MET 96 7.61 +/- 0.21 96.884% * 19.4169% (0.25 0.02 0.02) = 97.002% kept HG3 GLN 116 - HN MET 96 14.14 +/- 1.33 2.831% * 13.8204% (0.17 0.02 0.02) = 2.018% HG2 GLU- 25 - HN MET 96 20.24 +/- 0.64 0.285% * 66.7627% (0.84 0.02 0.02) = 0.980% Distance limit 4.45 A violated in 20 structures by 3.16 A, eliminated. Peak unassigned. Peak 720 (2.21, 9.32, 123.66 ppm): 7 chemical-shift based assignments, quality = 0.878, support = 3.64, residual support = 107.8: O HB2 MET 96 - HN MET 96 3.46 +/- 0.05 98.971% * 98.7785% (0.88 3.64 107.82) = 99.999% kept HB2 ASP- 105 - HN MET 96 7.54 +/- 0.29 0.953% * 0.0898% (0.15 0.02 0.02) = 0.001% HB3 ASP- 76 - HN MET 96 13.08 +/- 0.29 0.034% * 0.2345% (0.38 0.02 0.02) = 0.000% HB VAL 70 - HN MET 96 14.41 +/- 0.43 0.019% * 0.2657% (0.43 0.02 0.02) = 0.000% HG2 GLU- 100 - HN MET 96 16.28 +/- 0.54 0.009% * 0.2980% (0.48 0.02 0.02) = 0.000% QG GLN 17 - HN MET 96 16.24 +/- 0.54 0.009% * 0.2048% (0.33 0.02 0.02) = 0.000% HB2 GLU- 25 - HN MET 96 18.88 +/- 0.22 0.004% * 0.1287% (0.21 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 721 (1.94, 9.32, 123.66 ppm): 4 chemical-shift based assignments, quality = 0.287, support = 3.33, residual support = 107.8: O HB3 MET 96 - HN MET 96 2.34 +/- 0.04 99.992% * 96.9116% (0.29 3.33 107.82) = 100.000% kept HB2 LEU 40 - HN MET 96 12.66 +/- 0.33 0.004% * 1.5802% (0.78 0.02 0.02) = 0.000% HB VAL 18 - HN MET 96 13.71 +/- 1.45 0.003% * 0.4221% (0.21 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN MET 96 17.37 +/- 0.27 0.001% * 1.0861% (0.54 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 722 (1.80, 9.32, 123.66 ppm): 5 chemical-shift based assignments, quality = 0.422, support = 0.02, residual support = 0.02: QB LYS+ 102 - HN MET 96 11.24 +/- 0.57 38.858% * 16.7094% (0.43 0.02 0.02) = 49.441% kept HG2 PRO 93 - HN MET 96 10.85 +/- 0.38 47.282% * 6.7935% (0.17 0.02 0.02) = 24.459% kept HB2 LEU 71 - HN MET 96 15.13 +/- 0.70 6.581% * 24.9275% (0.64 0.02 0.02) = 12.492% kept QB LYS+ 65 - HN MET 96 15.67 +/- 0.25 5.195% * 22.8962% (0.59 0.02 0.02) = 9.057% kept HB3 GLN 17 - HN MET 96 18.28 +/- 0.45 2.084% * 28.6734% (0.74 0.02 0.02) = 4.551% kept Distance limit 4.30 A violated in 20 structures by 5.25 A, eliminated. Peak unassigned. Peak 723 (1.19, 9.32, 123.66 ppm): 4 chemical-shift based assignments, quality = 0.691, support = 1.49, residual support = 4.14: QG2 THR 94 - HN MET 96 3.69 +/- 0.11 99.898% * 95.7941% (0.69 1.49 4.14) = 99.998% kept HD2 LYS+ 112 - HN MET 96 12.88 +/- 0.39 0.057% * 1.5678% (0.84 0.02 0.02) = 0.001% HB3 LYS+ 112 - HN MET 96 14.40 +/- 0.43 0.029% * 1.1908% (0.64 0.02 0.02) = 0.000% HB3 LEU 71 - HN MET 96 15.91 +/- 0.56 0.016% * 1.4472% (0.78 0.02 0.02) = 0.000% Distance limit 4.95 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 = 0.535, support = 2.96, residual support = 14.9: QG1 VAL 43 - HN MET 96 3.55 +/- 0.70 97.425% * 96.2896% (0.54 2.96 14.91) = 99.978% kept QG2 THR 46 - HN MET 96 7.84 +/- 0.68 1.285% * 1.0684% (0.88 0.02 0.02) = 0.015% QD2 LEU 104 - HN MET 96 8.91 +/- 0.27 0.548% * 0.5226% (0.43 0.02 0.02) = 0.003% QG2 VAL 18 - HN MET 96 10.70 +/- 0.63 0.195% * 0.9912% (0.81 0.02 0.02) = 0.002% QG1 VAL 41 - HN MET 96 8.97 +/- 0.27 0.524% * 0.3486% (0.29 0.02 0.02) = 0.002% QD1 ILE 19 - HN MET 96 15.51 +/- 0.73 0.021% * 0.7797% (0.64 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 725 (0.58, 9.32, 123.66 ppm): 5 chemical-shift based assignments, quality = 0.337, support = 0.02, residual support = 0.02: QD2 LEU 115 - HN MET 96 5.75 +/- 0.57 85.472% * 10.1246% (0.25 0.02 0.02) = 74.344% kept QD1 LEU 73 - HN MET 96 9.88 +/- 0.40 3.846% * 28.5017% (0.69 0.02 0.02) = 9.417% kept QD1 LEU 63 - HN MET 96 9.93 +/- 0.78 3.640% * 28.5017% (0.69 0.02 0.02) = 8.913% kept QD2 LEU 80 - HN MET 96 9.26 +/- 0.27 5.461% * 8.5845% (0.21 0.02 0.02) = 4.027% kept QD2 LEU 63 - HN MET 96 11.34 +/- 0.29 1.581% * 24.2875% (0.59 0.02 0.02) = 3.299% kept Distance limit 4.94 A violated in 16 structures by 0.64 A, eliminated. Peak unassigned. Peak 726 (0.10, 9.32, 123.66 ppm): 2 chemical-shift based assignments, quality = 0.481, support = 0.749, residual support = 2.22: QD1 ILE 89 - HN MET 96 4.83 +/- 0.08 84.987% * 99.0428% (0.48 0.75 2.22) = 99.830% kept QG2 VAL 83 - HN MET 96 6.56 +/- 0.53 15.013% * 0.9572% (0.17 0.02 0.02) = 0.170% Distance limit 4.80 A violated in 0 structures by 0.05 A, kept. Peak 727 (3.21, 9.87, 125.46 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 3.87, residual support = 70.5: O HB2 PHE 95 - HN PHE 95 3.33 +/- 0.44 100.000% *100.0000% (0.73 3.87 70.52) = 100.000% kept Distance limit 4.33 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 = 0.956, support = 3.87, residual support = 70.5: O HB3 PHE 95 - HN PHE 95 2.84 +/- 0.58 99.982% * 99.4370% (0.96 3.87 70.52) = 100.000% kept HG2 GLN 116 - HN PHE 95 13.27 +/- 0.44 0.018% * 0.4746% (0.88 0.02 0.02) = 0.000% HG2 GLU- 25 - HN PHE 95 23.86 +/- 0.76 0.001% * 0.0884% (0.16 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 729 (2.41, 9.87, 125.46 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 2.96, residual support = 29.6: HB VAL 107 - HN PHE 95 3.68 +/- 0.45 96.981% * 99.1187% (0.98 2.96 29.62) = 99.991% kept HB3 PHE 45 - HN PHE 95 6.88 +/- 0.22 2.854% * 0.2938% (0.43 0.02 1.76) = 0.009% QE LYS+ 112 - HN PHE 95 11.00 +/- 1.13 0.161% * 0.2938% (0.43 0.02 0.02) = 0.000% QG GLN 32 - HN PHE 95 20.82 +/- 0.86 0.004% * 0.2938% (0.43 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 730 (1.18, 9.87, 125.46 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 4.18, residual support = 14.7: QG2 THR 94 - HN PHE 95 2.05 +/- 0.26 99.959% * 99.1473% (0.73 4.18 14.69) = 100.000% kept HG13 ILE 103 - HN PHE 95 8.19 +/- 0.58 0.034% * 0.2121% (0.32 0.02 0.02) = 0.000% HB3 LYS+ 112 - HN PHE 95 12.40 +/- 0.47 0.003% * 0.5113% (0.78 0.02 0.02) = 0.000% HD2 LYS+ 112 - HN PHE 95 11.73 +/- 0.50 0.004% * 0.1293% (0.20 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 731 (3.96, 8.03, 115.19 ppm): 8 chemical-shift based assignments, quality = 0.375, support = 2.18, residual support = 17.0: O HB THR 94 - HN THR 94 2.67 +/- 0.18 99.923% * 89.9345% (0.38 2.18 17.02) = 99.999% kept QB SER 48 - HN THR 94 9.72 +/- 0.59 0.054% * 1.1985% (0.55 0.02 0.02) = 0.001% QB SER 85 - HN THR 94 12.21 +/- 0.52 0.012% * 2.0261% (0.92 0.02 0.02) = 0.000% HA2 GLY 51 - HN THR 94 13.21 +/- 0.82 0.009% * 0.4344% (0.20 0.02 0.02) = 0.000% HA ALA 120 - HN THR 94 19.20 +/- 0.40 0.001% * 1.9369% (0.88 0.02 0.02) = 0.000% HA LYS+ 65 - HN THR 94 20.45 +/- 0.54 0.001% * 1.8333% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HN THR 94 21.58 +/- 0.40 0.000% * 2.0261% (0.92 0.02 0.02) = 0.000% HA LYS+ 121 - HN THR 94 19.47 +/- 0.28 0.001% * 0.6102% (0.28 0.02 0.02) = 0.000% Distance limit 4.26 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 = 0.882, support = 2.96, residual support = 24.0: HB2 PHE 45 - HN THR 94 2.09 +/- 0.27 99.997% * 99.0300% (0.88 2.96 23.96) = 100.000% kept QE LYS+ 111 - HN THR 94 12.93 +/- 1.02 0.003% * 0.7590% (1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HN THR 94 17.17 +/- 0.67 0.000% * 0.2110% (0.28 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 733 (2.44, 8.03, 115.19 ppm): 5 chemical-shift based assignments, quality = 0.278, support = 1.5, residual support = 24.0: HB3 PHE 45 - HN THR 94 3.21 +/- 0.28 99.933% * 88.6569% (0.28 1.50 23.96) = 99.998% kept HB3 ASP- 86 - HN THR 94 13.40 +/- 0.83 0.020% * 4.1674% (0.98 0.02 0.02) = 0.001% QE LYS+ 112 - HN THR 94 12.61 +/- 0.73 0.035% * 1.1821% (0.28 0.02 0.02) = 0.000% HB3 ASP- 62 - HN THR 94 15.10 +/- 0.56 0.011% * 1.8263% (0.43 0.02 0.02) = 0.000% HG2 GLU- 29 - HN THR 94 24.20 +/- 0.47 0.001% * 4.1674% (0.98 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 734 (2.06, 8.03, 115.19 ppm): 7 chemical-shift based assignments, quality = 0.956, support = 3.83, residual support = 10.1: O HB2 PRO 93 - HN THR 94 3.98 +/- 0.23 99.311% * 99.0588% (0.96 3.83 10.06) = 99.998% kept HB VAL 108 - HN THR 94 9.70 +/- 0.79 0.586% * 0.2326% (0.43 0.02 0.02) = 0.001% HB2 ARG+ 54 - HN THR 94 14.15 +/- 0.86 0.060% * 0.2957% (0.55 0.02 0.02) = 0.000% HB ILE 119 - HN THR 94 15.49 +/- 0.47 0.032% * 0.0891% (0.16 0.02 0.02) = 0.000% HB2 GLN 30 - HN THR 94 18.66 +/- 0.77 0.010% * 0.0891% (0.16 0.02 0.02) = 0.000% HB2 GLU- 14 - HN THR 94 26.47 +/- 2.31 0.002% * 0.1072% (0.20 0.02 0.02) = 0.000% HG2 MET 11 - HN THR 94 33.66 +/- 4.01 0.001% * 0.1277% (0.24 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 735 (1.36, 8.03, 115.19 ppm): 12 chemical-shift based assignments, quality = 0.782, support = 2.43, residual support = 10.1: O HB3 PRO 93 - HN THR 94 3.98 +/- 0.08 91.836% * 95.3155% (0.78 2.43 10.06) = 99.960% kept QB ALA 84 - HN THR 94 7.06 +/- 0.46 3.278% * 0.7274% (0.73 0.02 0.02) = 0.027% HB3 ASP- 44 - HN THR 94 6.77 +/- 0.62 4.417% * 0.1982% (0.20 0.02 0.02) = 0.010% HG3 LYS+ 106 - HN THR 94 11.59 +/- 0.42 0.156% * 0.7274% (0.73 0.02 0.02) = 0.001% HG LEU 98 - HN THR 94 12.30 +/- 0.49 0.109% * 0.5470% (0.55 0.02 0.02) = 0.001% HB2 LYS+ 112 - HN THR 94 14.13 +/- 0.70 0.048% * 0.5470% (0.55 0.02 0.02) = 0.000% HB VAL 42 - HN THR 94 12.56 +/- 0.21 0.094% * 0.2785% (0.28 0.02 0.02) = 0.000% HB3 LEU 73 - HN THR 94 14.70 +/- 0.95 0.039% * 0.3760% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN THR 94 18.48 +/- 1.18 0.010% * 0.4303% (0.43 0.02 0.02) = 0.000% QB ALA 124 - HN THR 94 20.74 +/- 0.55 0.005% * 0.3760% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN THR 94 20.10 +/- 0.90 0.006% * 0.2785% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN THR 94 23.20 +/- 0.73 0.002% * 0.1982% (0.20 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 736 (1.21, 8.03, 115.19 ppm): 4 chemical-shift based assignments, quality = 0.547, support = 0.0199, residual support = 1.39: HG12 ILE 89 - HN THR 94 7.59 +/- 0.39 92.668% * 23.6772% (0.55 0.02 1.50) = 92.366% kept HG3 LYS+ 111 - HN THR 94 13.59 +/- 0.78 3.251% * 28.9193% (0.67 0.02 0.02) = 3.958% kept HD2 LYS+ 112 - HN THR 94 13.20 +/- 0.68 3.849% * 21.1050% (0.49 0.02 0.02) = 3.419% kept HB3 LEU 71 - HN THR 94 20.84 +/- 0.71 0.232% * 26.2985% (0.61 0.02 0.02) = 0.257% Distance limit 4.73 A violated in 20 structures by 2.76 A, eliminated. Peak unassigned. Peak 737 (0.64, 8.03, 115.19 ppm): 1 chemical-shift based assignment, quality = 0.783, support = 0.02, residual support = 1.5: QG2 ILE 89 - HN THR 94 4.23 +/- 0.59 100.000% *100.0000% (0.78 0.02 1.50) = 100.000% kept Distance limit 4.90 A violated in 0 structures by 0.01 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 738 (2.27, 8.46, 118.59 ppm): 7 chemical-shift based assignments, quality = 0.708, support = 0.0195, residual support = 0.0195: QG GLN 90 - HN MET 92 6.33 +/- 1.31 97.869% * 14.0644% (0.73 0.02 0.02) = 97.442% kept HB2 ASP- 44 - HN MET 92 12.76 +/- 1.49 1.784% * 18.5162% (0.96 0.02 0.02) = 2.339% HB3 PHE 72 - HN MET 92 22.00 +/- 1.80 0.072% * 16.1779% (0.84 0.02 0.02) = 0.082% HG12 ILE 119 - HN MET 92 18.70 +/- 0.65 0.221% * 4.5660% (0.24 0.02 0.02) = 0.071% QG GLU- 15 - HN MET 92 26.67 +/- 1.91 0.023% * 19.3685% (1.00 0.02 0.02) = 0.032% QG GLU- 14 - HN MET 92 27.60 +/- 3.03 0.023% * 17.8793% (0.92 0.02 0.02) = 0.029% QB MET 11 - HN MET 92 33.72 +/- 4.56 0.008% * 9.4276% (0.49 0.02 0.02) = 0.006% Distance limit 4.54 A violated in 16 structures by 1.79 A, eliminated. Peak unassigned. Peak 739 (1.89, 8.46, 118.59 ppm): 5 chemical-shift based assignments, quality = 0.995, support = 4.04, residual support = 54.4: O HB2 MET 92 - HN MET 92 2.58 +/- 0.49 99.988% * 98.6332% (1.00 4.04 54.40) = 100.000% kept HB ILE 56 - HN MET 92 13.05 +/- 0.66 0.010% * 0.1840% (0.38 0.02 0.02) = 0.000% HB3 PRO 58 - HN MET 92 18.68 +/- 1.09 0.001% * 0.4526% (0.92 0.02 0.02) = 0.000% HB3 GLN 30 - HN MET 92 21.80 +/- 2.32 0.001% * 0.4327% (0.88 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN MET 92 29.32 +/- 1.37 0.000% * 0.2974% (0.61 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 740 (1.71, 8.46, 118.59 ppm): 7 chemical-shift based assignments, quality = 0.278, support = 4.04, residual support = 54.4: O HB3 MET 92 - HN MET 92 3.32 +/- 0.47 99.889% * 94.6286% (0.28 4.04 54.40) = 99.999% kept QG1 ILE 56 - HN MET 92 11.61 +/- 0.57 0.067% * 0.9193% (0.55 0.02 0.02) = 0.001% QD LYS+ 106 - HN MET 92 13.17 +/- 0.82 0.031% * 1.3177% (0.78 0.02 0.02) = 0.000% HB2 LEU 73 - HN MET 92 19.61 +/- 2.37 0.005% * 0.8195% (0.49 0.02 0.02) = 0.000% QD LYS+ 99 - HN MET 92 21.80 +/- 1.06 0.002% * 1.4062% (0.84 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN MET 92 18.00 +/- 1.88 0.005% * 0.2769% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN MET 92 22.20 +/- 1.02 0.002% * 0.6318% (0.38 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 741 (1.25, 8.46, 118.59 ppm): 9 chemical-shift based assignments, quality = 0.995, support = 3.15, residual support = 12.6: QB ALA 91 - HN MET 92 2.88 +/- 0.81 99.743% * 97.3885% (1.00 3.15 12.61) = 99.999% kept QG2 ILE 56 - HN MET 92 9.17 +/- 0.42 0.226% * 0.2668% (0.43 0.02 0.02) = 0.001% HG2 LYS+ 74 - HN MET 92 16.10 +/- 2.55 0.022% * 0.2331% (0.38 0.02 0.02) = 0.000% QG2 THR 39 - HN MET 92 21.29 +/- 1.59 0.002% * 0.6181% (1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HN MET 92 24.29 +/- 2.32 0.001% * 0.4511% (0.73 0.02 0.02) = 0.000% QB ALA 34 - HN MET 92 19.42 +/- 1.50 0.004% * 0.1229% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN MET 92 24.36 +/- 1.02 0.001% * 0.2668% (0.43 0.02 0.02) = 0.000% HG LEU 71 - HN MET 92 25.17 +/- 2.22 0.001% * 0.2017% (0.32 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN MET 92 30.42 +/- 1.46 0.000% * 0.4511% (0.73 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 742 (3.88, 7.72, 122.85 ppm): 8 chemical-shift based assignments, quality = 0.325, support = 2.49, residual support = 4.98: HA ILE 89 - HN ALA 91 3.89 +/- 0.68 99.682% * 96.3328% (0.32 2.49 4.98) = 100.000% kept HB THR 118 - HN ALA 91 18.81 +/- 1.31 0.009% * 2.1028% (0.88 0.02 0.02) = 0.000% HB THR 39 - HN TRP 27 11.68 +/- 0.35 0.218% * 0.0387% (0.02 0.02 0.02) = 0.000% HB3 SER 37 - HN TRP 27 14.46 +/- 0.72 0.065% * 0.0763% (0.03 0.02 0.02) = 0.000% HA ILE 89 - HN TRP 27 17.39 +/- 0.30 0.019% * 0.0763% (0.03 0.02 0.02) = 0.000% HB THR 118 - HN TRP 27 21.98 +/- 0.29 0.004% * 0.2075% (0.09 0.02 0.02) = 0.000% HB THR 39 - HN ALA 91 24.47 +/- 0.31 0.002% * 0.3919% (0.16 0.02 0.02) = 0.000% HB3 SER 37 - HN ALA 91 28.68 +/- 0.44 0.001% * 0.7736% (0.32 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.11 A, kept. Peak 743 (2.17, 7.72, 122.85 ppm): 8 chemical-shift based assignments, quality = 0.487, support = 4.83, residual support = 35.4: HB2 GLN 90 - HN ALA 91 3.56 +/- 0.74 89.790% * 98.2165% (0.49 4.83 35.41) = 99.997% kept HB3 GLU- 29 - HN TRP 27 5.54 +/- 0.27 9.138% * 0.0194% (0.02 0.02 0.02) = 0.002% HG3 GLU- 29 - HN TRP 27 8.02 +/- 0.21 1.056% * 0.0645% (0.08 0.02 0.02) = 0.001% HB2 LYS+ 38 - HN TRP 27 18.06 +/- 0.30 0.008% * 0.0727% (0.09 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ALA 91 25.86 +/- 0.79 0.001% * 0.6534% (0.78 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN ALA 91 28.76 +/- 0.89 0.001% * 0.7367% (0.88 0.02 0.02) = 0.000% HB3 GLU- 29 - HN ALA 91 23.65 +/- 0.86 0.001% * 0.1968% (0.24 0.02 0.02) = 0.000% HB2 GLN 90 - HN TRP 27 19.21 +/- 1.46 0.005% * 0.0401% (0.05 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 744 (1.86, 7.72, 122.85 ppm): 20 chemical-shift based assignments, quality = 0.98, support = 4.83, residual support = 35.4: HB3 GLN 90 - HN ALA 91 3.49 +/- 0.53 97.937% * 96.8979% (0.98 4.83 35.41) = 99.994% kept QB LYS+ 81 - HN ALA 91 8.85 +/- 1.70 1.154% * 0.3775% (0.92 0.02 0.02) = 0.005% QB LYS+ 106 - HN ALA 91 11.85 +/- 1.34 0.118% * 0.3609% (0.88 0.02 0.02) = 0.000% QB LYS+ 33 - HN TRP 27 8.71 +/- 0.52 0.560% * 0.0404% (0.10 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 91 15.19 +/- 1.46 0.024% * 0.3609% (0.88 0.02 0.02) = 0.000% QB LYS+ 81 - HN TRP 27 10.80 +/- 0.42 0.144% * 0.0372% (0.09 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ALA 91 19.08 +/- 1.29 0.005% * 0.3910% (0.96 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ALA 91 18.65 +/- 1.06 0.006% * 0.3775% (0.92 0.02 0.02) = 0.000% HB ILE 56 - HN ALA 91 16.05 +/- 0.79 0.014% * 0.1137% (0.28 0.02 0.02) = 0.000% QB LYS+ 33 - HN ALA 91 23.30 +/- 0.47 0.001% * 0.4090% (1.00 0.02 0.02) = 0.000% HB ILE 103 - HN TRP 27 17.26 +/- 0.51 0.009% * 0.0356% (0.09 0.02 0.02) = 0.000% QB LYS+ 106 - HN TRP 27 17.68 +/- 0.31 0.008% * 0.0356% (0.09 0.02 0.02) = 0.000% HB3 GLN 90 - HN TRP 27 19.23 +/- 1.53 0.005% * 0.0396% (0.10 0.02 0.02) = 0.000% HB3 ASP- 105 - HN TRP 27 19.53 +/- 0.53 0.004% * 0.0386% (0.09 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 91 29.18 +/- 1.07 0.000% * 0.3416% (0.84 0.02 0.02) = 0.000% HG3 PRO 68 - HN TRP 27 21.89 +/- 0.66 0.002% * 0.0337% (0.08 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN TRP 27 24.14 +/- 1.40 0.001% * 0.0372% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN TRP 27 18.06 +/- 0.29 0.006% * 0.0055% (0.01 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ALA 91 28.97 +/- 0.79 0.000% * 0.0553% (0.14 0.02 0.02) = 0.000% HB ILE 56 - HN TRP 27 23.70 +/- 0.36 0.001% * 0.0112% (0.03 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 745 (1.26, 7.72, 122.85 ppm): 12 chemical-shift based assignments, quality = 0.835, support = 3.62, residual support = 16.2: O QB ALA 91 - HN ALA 91 2.42 +/- 0.18 99.912% * 97.4417% (0.84 3.62 16.16) = 100.000% kept QG2 ILE 56 - HN ALA 91 11.56 +/- 0.57 0.009% * 0.5386% (0.84 0.02 0.02) = 0.000% QB ALA 34 - HN TRP 27 8.69 +/- 0.20 0.052% * 0.0347% (0.05 0.02 0.02) = 0.000% QG2 THR 39 - HN TRP 27 10.50 +/- 0.46 0.018% * 0.0531% (0.08 0.02 0.02) = 0.000% QB ALA 34 - HN ALA 91 18.93 +/- 0.30 0.000% * 0.3521% (0.55 0.02 0.02) = 0.000% HG13 ILE 19 - HN TRP 27 12.24 +/- 0.14 0.006% * 0.0207% (0.03 0.02 0.02) = 0.000% QG2 THR 39 - HN ALA 91 21.29 +/- 0.24 0.000% * 0.5386% (0.84 0.02 0.02) = 0.000% QB ALA 91 - HN TRP 27 17.15 +/- 1.42 0.001% * 0.0531% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN TRP 27 18.58 +/- 0.32 0.001% * 0.0633% (0.10 0.02 0.02) = 0.000% QG2 ILE 56 - HN TRP 27 18.12 +/- 0.48 0.001% * 0.0531% (0.08 0.02 0.02) = 0.000% HG13 ILE 19 - HN ALA 91 25.04 +/- 0.76 0.000% * 0.2093% (0.32 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ALA 91 29.81 +/- 0.71 0.000% * 0.6416% (1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 747 (2.48, 6.80, 112.00 ppm): 6 chemical-shift based assignments, quality = 0.134, support = 0.0199, residual support = 0.0199: HG2 GLU- 36 - HE22 GLN 32 8.88 +/- 0.80 74.967% * 9.0199% (0.09 0.02 0.02) = 57.484% kept HB3 TRP 87 - HE22 GLN 90 11.30 +/- 1.69 24.369% * 20.2354% (0.20 0.02 0.02) = 41.920% kept HB3 TRP 87 - HE22 GLN 32 20.74 +/- 1.05 0.530% * 7.5718% (0.07 0.02 0.02) = 0.341% HG3 GLN 116 - HE22 GLN 90 29.56 +/- 1.98 0.058% * 28.4296% (0.28 0.02 0.02) = 0.140% HG2 GLU- 36 - HE22 GLN 90 31.31 +/- 1.83 0.040% * 24.1053% (0.24 0.02 0.02) = 0.082% HG3 GLN 116 - HE22 GLN 32 31.82 +/- 0.90 0.037% * 10.6380% (0.10 0.02 0.02) = 0.033% Distance limit 5.50 A violated in 20 structures by 2.89 A, eliminated. Peak unassigned. Peak 748 (4.63, 7.76, 120.90 ppm): 1 chemical-shift based assignment, quality = 0.995, support = 0.02, residual support = 0.02: HA ALA 20 - HN LYS+ 102 19.99 +/- 1.41 100.000% *100.0000% (1.00 0.02 0.02) = 100.000% kept Distance limit 4.32 A violated in 20 structures by 15.67 A, eliminated. Peak unassigned. Peak 749 (4.15, 7.76, 120.90 ppm): 5 chemical-shift based assignments, quality = 0.325, support = 2.76, residual support = 8.28: O HA1 GLY 101 - HN LYS+ 102 3.31 +/- 0.08 99.887% * 95.8515% (0.32 2.76 8.28) = 100.000% kept HA ALA 34 - HN LYS+ 102 11.45 +/- 1.67 0.107% * 0.2895% (0.14 0.02 0.02) = 0.000% HA THR 26 - HN LYS+ 102 18.68 +/- 1.52 0.004% * 2.0964% (0.98 0.02 0.02) = 0.000% HA GLU- 114 - HN LYS+ 102 20.23 +/- 0.34 0.002% * 1.1679% (0.55 0.02 0.02) = 0.000% HA CYS 53 - HN LYS+ 102 24.62 +/- 0.66 0.001% * 0.5947% (0.28 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 750 (3.54, 7.76, 120.90 ppm): 2 chemical-shift based assignments, quality = 0.164, support = 0.02, residual support = 0.02: HB2 TRP 27 - HN LYS+ 102 15.85 +/- 1.38 88.770% * 50.0000% (0.16 0.02 0.02) = 88.770% kept HD2 PRO 93 - HN LYS+ 102 22.67 +/- 0.44 11.230% * 50.0000% (0.16 0.02 0.02) = 11.230% kept Distance limit 4.63 A violated in 20 structures by 10.90 A, eliminated. Peak unassigned. Peak 751 (2.01, 7.76, 120.90 ppm): 8 chemical-shift based assignments, quality = 0.679, support = 0.02, residual support = 0.02: QB GLU- 114 - HN LYS+ 102 18.34 +/- 0.47 22.398% * 12.0940% (0.67 0.02 0.02) = 24.622% kept HG2 PRO 68 - HN LYS+ 102 17.50 +/- 1.08 28.995% * 7.7889% (0.43 0.02 0.02) = 20.528% kept QB GLU- 15 - HN LYS+ 102 21.15 +/- 1.95 9.975% * 16.0019% (0.88 0.02 0.02) = 14.508% kept HB3 GLU- 25 - HN LYS+ 102 21.75 +/- 1.38 7.905% * 18.1325% (1.00 0.02 0.02) = 13.029% kept HB ILE 19 - HN LYS+ 102 20.83 +/- 1.53 10.404% * 9.9017% (0.55 0.02 0.02) = 9.364% kept HB3 PRO 68 - HN LYS+ 102 20.28 +/- 1.06 11.889% * 5.8868% (0.32 0.02 0.02) = 6.361% kept HB2 GLN 17 - HN LYS+ 102 24.06 +/- 1.49 4.301% * 16.0019% (0.88 0.02 0.02) = 6.256% kept HB2 LYS+ 111 - HN LYS+ 102 24.28 +/- 0.74 4.134% * 14.1924% (0.78 0.02 0.02) = 5.333% kept Distance limit 4.81 A violated in 20 structures by 9.38 A, eliminated. Peak unassigned. Peak 752 (1.81, 7.76, 120.90 ppm): 7 chemical-shift based assignments, quality = 0.956, support = 4.25, residual support = 145.8: O QB LYS+ 102 - HN LYS+ 102 2.55 +/- 0.12 99.602% * 98.2268% (0.96 4.25 145.85) = 100.000% kept HG12 ILE 103 - HN LYS+ 102 6.96 +/- 0.43 0.273% * 0.0795% (0.16 0.02 15.76) = 0.000% HB VAL 41 - HN LYS+ 102 8.67 +/- 1.52 0.121% * 0.1569% (0.32 0.02 0.02) = 0.000% HB2 LEU 71 - HN LYS+ 102 15.24 +/- 1.78 0.003% * 0.3782% (0.78 0.02 0.02) = 0.000% QB LYS+ 66 - HN LYS+ 102 20.40 +/- 0.75 0.000% * 0.2931% (0.61 0.02 0.02) = 0.000% QB LYS+ 65 - HN LYS+ 102 22.06 +/- 0.92 0.000% * 0.4036% (0.84 0.02 0.02) = 0.000% HG2 PRO 93 - HN LYS+ 102 22.96 +/- 0.43 0.000% * 0.4619% (0.96 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 753 (1.42, 7.76, 120.90 ppm): 9 chemical-shift based assignments, quality = 0.705, support = 0.0192, residual support = 0.0192: HG LEU 80 - HN LYS+ 102 17.37 +/- 1.32 16.726% * 17.5739% (0.98 0.02 0.02) = 28.277% kept HB2 LEU 80 - HN LYS+ 102 16.58 +/- 1.07 21.708% * 8.7270% (0.49 0.02 0.02) = 18.225% kept HB3 LEU 67 - HN LYS+ 102 18.20 +/- 1.10 12.424% * 9.7905% (0.55 0.02 0.02) = 11.701% kept QB ALA 61 - HN LYS+ 102 19.39 +/- 0.97 8.350% * 14.0331% (0.78 0.02 0.02) = 11.272% kept QB ALA 110 - HN LYS+ 102 20.49 +/- 0.53 6.189% * 17.8395% (1.00 0.02 0.02) = 10.622% kept HD3 LYS+ 121 - HN LYS+ 102 16.73 +/- 0.78 21.844% * 4.9849% (0.28 0.02 0.02) = 10.475% kept HG12 ILE 19 - HN LYS+ 102 23.04 +/- 1.52 3.036% * 17.8395% (1.00 0.02 0.02) = 5.211% kept HB3 LYS+ 74 - HN LYS+ 102 20.49 +/- 1.31 6.111% * 4.2267% (0.24 0.02 0.02) = 2.485% QG LYS+ 66 - HN LYS+ 102 22.31 +/- 0.80 3.611% * 4.9849% (0.28 0.02 0.02) = 1.732% Distance limit 4.05 A violated in 20 structures by 8.98 A, eliminated. Peak unassigned. Peak 754 (0.74, 7.76, 120.90 ppm): 5 chemical-shift based assignments, quality = 0.882, support = 0.237, residual support = 0.237: QD2 LEU 104 - HN LYS+ 102 3.15 +/- 0.26 99.633% * 80.6989% (0.88 0.24 0.24) = 99.991% kept QG1 VAL 43 - HN LYS+ 102 8.56 +/- 0.87 0.358% * 1.8179% (0.24 0.02 0.02) = 0.008% QG2 THR 46 - HN LYS+ 102 18.04 +/- 0.82 0.003% * 5.5995% (0.73 0.02 0.02) = 0.000% QD1 ILE 19 - HN LYS+ 102 19.96 +/- 1.50 0.002% * 7.6728% (1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HN LYS+ 102 17.80 +/- 1.04 0.004% * 4.2109% (0.55 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 755 (3.88, 8.62, 127.39 ppm): 4 chemical-shift based assignments, quality = 0.325, support = 5.53, residual support = 28.1: O HA ILE 89 - HN GLN 90 2.30 +/- 0.09 99.999% * 98.4963% (0.32 5.53 28.12) = 100.000% kept HB THR 118 - HN GLN 90 18.45 +/- 0.47 0.000% * 0.9674% (0.88 0.02 0.02) = 0.000% HB THR 39 - HN GLN 90 23.20 +/- 0.70 0.000% * 0.1803% (0.16 0.02 0.02) = 0.000% HB3 SER 37 - HN GLN 90 27.36 +/- 0.86 0.000% * 0.3559% (0.32 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 756 (2.26, 8.62, 127.39 ppm): 8 chemical-shift based assignments, quality = 0.783, support = 5.35, residual support = 82.4: QG GLN 90 - HN GLN 90 3.41 +/- 0.70 97.651% * 98.2084% (0.78 5.35 82.43) = 99.996% kept HG3 MET 92 - HN GLN 90 7.66 +/- 1.77 2.310% * 0.1524% (0.32 0.02 0.02) = 0.004% HB2 ASP- 44 - HN GLN 90 13.82 +/- 0.67 0.031% * 0.2285% (0.49 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLN 90 20.08 +/- 0.44 0.003% * 0.4602% (0.98 0.02 0.02) = 0.000% HB3 PHE 72 - HN GLN 90 22.31 +/- 0.80 0.002% * 0.3131% (0.67 0.02 0.02) = 0.000% HB2 GLU- 29 - HN GLN 90 23.31 +/- 0.95 0.001% * 0.2285% (0.49 0.02 0.02) = 0.000% QG GLU- 14 - HN GLN 90 28.34 +/- 2.49 0.001% * 0.2564% (0.55 0.02 0.02) = 0.000% QG GLU- 15 - HN GLN 90 26.78 +/- 1.21 0.001% * 0.1524% (0.32 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 758 (1.87, 8.62, 127.39 ppm): 11 chemical-shift based assignments, quality = 0.835, support = 5.83, residual support = 82.4: O HB3 GLN 90 - HN GLN 90 3.03 +/- 0.47 98.760% * 97.6366% (0.84 5.83 82.43) = 99.995% kept QB LYS+ 81 - HN GLN 90 8.20 +/- 1.49 1.158% * 0.3703% (0.92 0.02 0.02) = 0.004% QB LYS+ 106 - HN GLN 90 11.11 +/- 0.49 0.052% * 0.3835% (0.96 0.02 0.02) = 0.000% HB ILE 103 - HN GLN 90 13.66 +/- 0.88 0.016% * 0.1723% (0.43 0.02 0.02) = 0.000% HB ILE 56 - HN GLN 90 16.75 +/- 0.69 0.005% * 0.2913% (0.73 0.02 0.02) = 0.000% HB3 ASP- 105 - HN GLN 90 18.13 +/- 0.50 0.003% * 0.2191% (0.55 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN GLN 90 19.71 +/- 1.33 0.002% * 0.1953% (0.49 0.02 0.02) = 0.000% QB LYS+ 33 - HN GLN 90 22.10 +/- 0.79 0.001% * 0.2913% (0.73 0.02 0.02) = 0.000% HB3 GLN 30 - HN GLN 90 19.80 +/- 1.12 0.002% * 0.0946% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN GLN 90 27.58 +/- 0.59 0.000% * 0.1953% (0.49 0.02 0.02) = 0.000% HG3 PRO 68 - HN GLN 90 28.43 +/- 1.00 0.000% * 0.1506% (0.38 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 759 (0.64, 8.62, 127.39 ppm): 1 chemical-shift based assignment, quality = 0.375, support = 5.96, residual support = 28.1: QG2 ILE 89 - HN GLN 90 2.62 +/- 0.72 100.000% *100.0000% (0.38 5.96 28.12) = 100.000% kept Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 760 (0.11, 8.62, 127.39 ppm): 1 chemical-shift based assignment, quality = 0.198, support = 5.12, residual support = 28.1: QD1 ILE 89 - HN GLN 90 4.54 +/- 0.08 100.000% *100.0000% (0.20 5.12 28.12) = 100.000% kept Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 761 (3.98, 7.91, 118.70 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 3.3, residual support = 3.3: O HA ALA 88 - HN ILE 89 2.96 +/- 0.10 99.899% * 97.8875% (0.98 3.30 3.30) = 100.000% kept HB2 SER 82 - HN ILE 89 9.75 +/- 0.34 0.083% * 0.2269% (0.38 0.02 0.02) = 0.000% HA SER 48 - HN ILE 89 13.82 +/- 0.67 0.010% * 0.5581% (0.92 0.02 0.02) = 0.000% HD2 PRO 52 - HN ILE 89 17.32 +/- 0.86 0.003% * 0.4390% (0.73 0.02 0.02) = 0.000% HA GLN 32 - HN ILE 89 18.24 +/- 0.40 0.002% * 0.5780% (0.96 0.02 0.02) = 0.000% HA GLU- 29 - HN ILE 89 18.46 +/- 0.40 0.002% * 0.1425% (0.24 0.02 0.02) = 0.000% HA VAL 18 - HN ILE 89 20.26 +/- 0.57 0.001% * 0.1681% (0.28 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 762 (3.89, 7.91, 118.70 ppm): 1 chemical-shift based assignment, quality = 0.487, support = 0.02, residual support = 0.02: HB THR 118 - HN ILE 89 18.05 +/- 0.54 100.000% *100.0000% (0.49 0.02 0.02) = 100.000% kept Distance limit 3.94 A violated in 20 structures by 14.11 A, eliminated. Peak unassigned. Peak 763 (1.75, 7.91, 118.70 ppm): 3 chemical-shift based assignments, quality = 0.164, support = 5.31, residual support = 200.5: O HB ILE 89 - HN ILE 89 2.61 +/- 0.08 99.815% * 99.0925% (0.16 5.31 200.49) = 99.999% kept QD LYS+ 81 - HN ILE 89 8.83 +/- 1.20 0.122% * 0.3730% (0.16 0.02 0.02) = 0.000% HB VAL 43 - HN ILE 89 9.04 +/- 0.46 0.063% * 0.5346% (0.24 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 764 (1.23, 7.91, 118.70 ppm): 6 chemical-shift based assignments, quality = 0.546, support = 5.31, residual support = 200.5: HG12 ILE 89 - HN ILE 89 2.32 +/- 0.53 99.997% * 97.9870% (0.55 5.31 200.49) = 100.000% kept HG2 LYS+ 74 - HN ILE 89 16.41 +/- 1.02 0.002% * 0.4904% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ILE 89 19.69 +/- 0.43 0.001% * 0.4504% (0.67 0.02 0.02) = 0.000% HG LEU 71 - HN ILE 89 22.09 +/- 0.90 0.000% * 0.5286% (0.78 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN ILE 89 22.00 +/- 0.85 0.000% * 0.2901% (0.43 0.02 0.02) = 0.000% HG13 ILE 19 - HN ILE 89 23.32 +/- 0.43 0.000% * 0.2535% (0.38 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 765 (0.63, 7.91, 118.70 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 200.5: QG2 ILE 89 - HN ILE 89 3.74 +/- 0.04 98.693% * 99.9183% (1.00 5.76 200.49) = 99.999% kept QG1 VAL 83 - HN ILE 89 7.71 +/- 0.22 1.307% * 0.0817% (0.24 0.02 0.02) = 0.001% Distance limit 4.39 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 = 0.783, support = 5.27, residual support = 200.5: HG13 ILE 89 - HN ILE 89 2.52 +/- 0.30 100.000% *100.0000% (0.78 5.27 200.49) = 100.000% kept Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 768 (3.99, 7.82, 121.71 ppm): 8 chemical-shift based assignments, quality = 0.667, support = 1.31, residual support = 5.88: O HA ALA 88 - HN ALA 88 2.22 +/- 0.01 99.980% * 90.9824% (0.67 1.31 5.88) = 100.000% kept HB2 SER 82 - HN ALA 88 9.50 +/- 0.73 0.019% * 1.6343% (0.78 0.02 0.02) = 0.000% HA SER 48 - HN ALA 88 16.27 +/- 0.68 0.001% * 1.9962% (0.96 0.02 0.02) = 0.000% HA GLN 32 - HN ALA 88 17.22 +/- 0.47 0.000% * 1.2665% (0.61 0.02 0.02) = 0.000% HA GLU- 29 - HN ALA 88 17.78 +/- 0.53 0.000% * 1.2665% (0.61 0.02 0.02) = 0.000% HA VAL 18 - HN ALA 88 21.65 +/- 0.62 0.000% * 1.3927% (0.67 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 88 19.91 +/- 0.84 0.000% * 0.6779% (0.32 0.02 0.02) = 0.000% HA LYS+ 33 - HN ALA 88 21.24 +/- 0.47 0.000% * 0.7837% (0.38 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 769 (1.33, 7.82, 121.71 ppm): 8 chemical-shift based assignments, quality = 0.487, support = 1.31, residual support = 5.88: O QB ALA 88 - HN ALA 88 2.84 +/- 0.09 99.957% * 88.1417% (0.49 1.31 5.88) = 99.999% kept HB3 LEU 80 - HN ALA 88 11.22 +/- 0.49 0.028% * 1.1908% (0.43 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 88 13.69 +/- 0.49 0.008% * 1.8489% (0.67 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ALA 88 19.00 +/- 0.52 0.001% * 2.7721% (1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 88 15.22 +/- 0.25 0.004% * 0.4559% (0.16 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ALA 88 22.42 +/- 0.77 0.000% * 2.6501% (0.96 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ALA 88 24.45 +/- 0.96 0.000% * 2.1697% (0.78 0.02 0.02) = 0.000% HB2 LEU 63 - HN ALA 88 22.67 +/- 0.28 0.000% * 0.7707% (0.28 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 770 (3.42, 7.69, 117.92 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 3.84, residual support = 60.5: O HB2 TRP 87 - HN TRP 87 3.65 +/- 0.03 99.990% * 99.6000% (0.49 3.84 60.54) = 100.000% kept HB2 PHE 60 - HN TRP 87 16.96 +/- 0.45 0.010% * 0.4000% (0.38 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 771 (2.93, 7.69, 117.92 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 3.99, residual support = 16.7: HB2 ASP- 86 - HN TRP 87 2.65 +/- 0.10 99.988% * 97.3600% (0.61 3.99 16.68) = 100.000% kept HB2 ASN 28 - HN TRP 87 13.82 +/- 0.50 0.005% * 0.8050% (1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HN TRP 87 18.66 +/- 0.86 0.001% * 0.7696% (0.96 0.02 0.02) = 0.000% HB2 ASP- 78 - HN TRP 87 15.06 +/- 0.51 0.003% * 0.1898% (0.24 0.02 0.02) = 0.000% HB2 ASN 35 - HN TRP 87 16.04 +/- 0.65 0.002% * 0.1324% (0.16 0.02 0.02) = 0.000% QE LYS+ 65 - HN TRP 87 23.66 +/- 0.76 0.000% * 0.7431% (0.92 0.02 0.02) = 0.000% Distance limit 4.07 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 = 0.995, support = 3.03, residual support = 60.5: O HB3 TRP 87 - HN TRP 87 3.09 +/- 0.03 99.996% * 99.2405% (1.00 3.03 60.54) = 100.000% kept HG2 GLU- 25 - HN TRP 87 17.31 +/- 0.70 0.003% * 0.1303% (0.20 0.02 0.02) = 0.000% HG3 GLN 116 - HN TRP 87 23.53 +/- 1.34 0.001% * 0.6292% (0.96 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 773 (1.30, 7.69, 117.92 ppm): 3 chemical-shift based assignments, quality = 0.236, support = 2.11, residual support = 2.11: QB ALA 88 - HN TRP 87 4.52 +/- 0.04 97.134% * 96.0770% (0.24 2.12 2.11) = 99.916% kept QG2 THR 77 - HN TRP 87 8.41 +/- 0.48 2.485% * 3.0149% (0.78 0.02 0.02) = 0.080% QG2 THR 23 - HN TRP 87 11.46 +/- 0.52 0.381% * 0.9081% (0.24 0.02 0.02) = 0.004% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 774 (0.08, 7.69, 117.92 ppm): 3 chemical-shift based assignments, quality = 0.612, support = 2.12, residual support = 14.1: QD1 ILE 89 - HN TRP 87 4.19 +/- 0.04 58.909% * 75.8266% (0.55 2.47 16.81) = 82.469% kept QG2 VAL 83 - HN TRP 87 4.47 +/- 0.26 40.635% * 23.3586% (0.92 0.45 1.47) = 17.524% kept QD2 LEU 31 - HN TRP 87 9.45 +/- 0.34 0.456% * 0.8148% (0.73 0.02 1.49) = 0.007% Distance limit 4.58 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 = 0.201, support = 0.909, residual support = 3.2: QG2 VAL 83 - HE1 TRP 87 2.01 +/- 0.17 97.900% * 14.4482% (0.16 0.82 1.47) = 88.731% kept QD1 ILE 89 - HE1 TRP 87 3.87 +/- 0.14 2.100% * 85.5518% (0.49 1.64 16.81) = 11.269% kept Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 776 (3.97, 8.31, 124.24 ppm): 7 chemical-shift based assignments, quality = 0.546, support = 3.21, residual support = 12.8: QB SER 85 - HN ASP- 86 2.95 +/- 0.04 96.746% * 96.6077% (0.55 3.21 12.83) = 99.984% kept HA ALA 88 - HN ASP- 86 5.21 +/- 0.18 3.241% * 0.4736% (0.43 0.02 0.13) = 0.016% HA GLN 32 - HN ASP- 86 14.43 +/- 0.36 0.007% * 0.5367% (0.49 0.02 0.02) = 0.000% HD2 PRO 52 - HN ASP- 86 20.33 +/- 0.77 0.001% * 0.8630% (0.78 0.02 0.02) = 0.000% HA SER 48 - HN ASP- 86 15.92 +/- 0.66 0.004% * 0.1814% (0.16 0.02 0.02) = 0.000% HA2 GLY 16 - HN ASP- 86 24.62 +/- 0.62 0.000% * 0.6021% (0.55 0.02 0.02) = 0.000% HA LYS+ 65 - HN ASP- 86 25.91 +/- 0.45 0.000% * 0.7354% (0.67 0.02 0.02) = 0.000% Distance limit 3.71 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 = 0.325, support = 0.75, residual support = 2.25: HA VAL 83 - HN ASP- 86 3.24 +/- 0.16 99.979% * 84.7475% (0.32 0.75 2.25) = 99.999% kept HA GLN 30 - HN ASP- 86 15.60 +/- 0.48 0.008% * 2.2599% (0.32 0.02 0.02) = 0.000% HA GLU- 100 - HN ASP- 86 15.84 +/- 0.89 0.008% * 1.9354% (0.28 0.02 0.02) = 0.000% HB2 CYS 53 - HN ASP- 86 19.78 +/- 0.66 0.002% * 6.4259% (0.92 0.02 0.02) = 0.000% HD2 PRO 58 - HN ASP- 86 21.44 +/- 0.33 0.001% * 2.9902% (0.43 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 86 21.68 +/- 0.91 0.001% * 1.6410% (0.24 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 778 (2.93, 8.31, 124.24 ppm): 5 chemical-shift based assignments, quality = 0.956, support = 4.52, residual support = 36.8: O HB2 ASP- 86 - HN ASP- 86 2.66 +/- 0.18 99.980% * 98.7075% (0.96 4.52 36.75) = 100.000% kept HB2 ASN 28 - HN ASP- 86 11.69 +/- 0.51 0.016% * 0.3572% (0.78 0.02 0.02) = 0.000% HB2 ASN 35 - HN ASP- 86 15.45 +/- 0.68 0.003% * 0.2221% (0.49 0.02 0.02) = 0.000% QE LYS+ 33 - HN ASP- 86 17.61 +/- 1.00 0.001% * 0.2768% (0.61 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASP- 86 23.95 +/- 0.81 0.000% * 0.4363% (0.96 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 779 (2.46, 8.31, 124.24 ppm): 3 chemical-shift based assignments, quality = 0.96, support = 0.0196, residual support = 0.0196: HG3 MET 96 - HN ASP- 86 10.67 +/- 0.46 97.226% * 41.3007% (0.98 0.02 0.02) = 97.977% kept HG2 GLU- 36 - HN ASP- 86 20.54 +/- 0.54 1.984% * 30.5963% (0.73 0.02 0.02) = 1.481% HB3 ASP- 62 - HN ASP- 86 23.91 +/- 0.36 0.790% * 28.1031% (0.67 0.02 0.02) = 0.542% Distance limit 4.01 A violated in 20 structures by 6.66 A, eliminated. Peak unassigned. Peak 780 (3.97, 8.05, 111.48 ppm): 7 chemical-shift based assignments, quality = 0.546, support = 3.15, residual support = 16.1: O QB SER 85 - HN SER 85 2.12 +/- 0.07 99.507% * 96.5479% (0.55 3.15 16.14) = 99.998% kept HA ALA 88 - HN SER 85 5.22 +/- 0.38 0.491% * 0.4820% (0.43 0.02 0.02) = 0.002% HA GLN 32 - HN SER 85 16.21 +/- 0.34 0.001% * 0.5462% (0.49 0.02 0.02) = 0.000% HA SER 48 - HN SER 85 13.80 +/- 0.66 0.001% * 0.1846% (0.16 0.02 0.02) = 0.000% HD2 PRO 52 - HN SER 85 18.81 +/- 0.73 0.000% * 0.8782% (0.78 0.02 0.02) = 0.000% HA2 GLY 16 - HN SER 85 25.10 +/- 0.57 0.000% * 0.6127% (0.55 0.02 0.02) = 0.000% HA LYS+ 65 - HN SER 85 26.08 +/- 0.55 0.000% * 0.7484% (0.67 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 781 (3.70, 8.05, 111.48 ppm): 5 chemical-shift based assignments, quality = 0.198, support = 3.27, residual support = 17.4: O HA ALA 84 - HN SER 85 3.60 +/- 0.03 99.837% * 95.4692% (0.20 3.27 17.35) = 99.999% kept HA VAL 75 - HN SER 85 10.63 +/- 0.34 0.154% * 0.6954% (0.24 0.02 0.02) = 0.001% HB2 TRP 49 - HN SER 85 18.92 +/- 0.45 0.005% * 1.2671% (0.43 0.02 0.02) = 0.000% HA ILE 119 - HN SER 85 21.07 +/- 0.45 0.003% * 1.6108% (0.55 0.02 0.02) = 0.000% HA THR 118 - HN SER 85 21.94 +/- 0.52 0.002% * 0.9576% (0.32 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 782 (1.36, 8.05, 111.48 ppm): 10 chemical-shift based assignments, quality = 0.995, support = 3.27, residual support = 17.4: QB ALA 84 - HN SER 85 2.65 +/- 0.16 99.757% * 97.2970% (1.00 3.27 17.35) = 100.000% kept HB3 LEU 80 - HN SER 85 7.53 +/- 0.44 0.211% * 0.1410% (0.24 0.02 0.02) = 0.000% HG LEU 98 - HN SER 85 11.75 +/- 0.64 0.015% * 0.5519% (0.92 0.02 0.02) = 0.000% HB3 PRO 93 - HN SER 85 14.25 +/- 1.09 0.005% * 0.5979% (1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HN SER 85 14.26 +/- 0.44 0.005% * 0.3265% (0.55 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN SER 85 15.63 +/- 0.60 0.003% * 0.1941% (0.32 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN SER 85 14.88 +/- 1.36 0.004% * 0.0809% (0.14 0.02 0.02) = 0.000% QB ALA 124 - HN SER 85 23.83 +/- 0.84 0.000% * 0.4680% (0.78 0.02 0.02) = 0.000% HB2 LEU 63 - HN SER 85 22.12 +/- 0.39 0.000% * 0.2244% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN SER 85 24.99 +/- 0.52 0.000% * 0.1183% (0.20 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 783 (3.70, 7.58, 119.96 ppm): 5 chemical-shift based assignments, quality = 0.198, support = 3.8, residual support = 12.2: O HA ALA 84 - HN ALA 84 2.77 +/- 0.04 99.813% * 96.0787% (0.20 3.80 12.18) = 99.999% kept HA VAL 75 - HN ALA 84 7.95 +/- 0.31 0.184% * 0.6018% (0.24 0.02 0.02) = 0.001% HB2 TRP 49 - HN ALA 84 17.97 +/- 0.48 0.001% * 1.0966% (0.43 0.02 0.02) = 0.000% HA ILE 119 - HN ALA 84 19.20 +/- 0.53 0.001% * 1.3941% (0.55 0.02 0.02) = 0.000% HA THR 118 - HN ALA 84 20.48 +/- 0.58 0.001% * 0.8288% (0.32 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 784 (1.66, 7.58, 119.96 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 4.95, residual support = 35.7: HB VAL 83 - HN ALA 84 2.82 +/- 0.19 99.975% * 98.4949% (0.98 4.95 35.65) = 100.000% kept QD LYS+ 102 - HN ALA 84 12.65 +/- 1.72 0.017% * 0.1977% (0.49 0.02 0.02) = 0.000% HG3 PRO 93 - HN ALA 84 14.27 +/- 0.71 0.007% * 0.0957% (0.24 0.02 0.02) = 0.000% QD LYS+ 38 - HN ALA 84 20.64 +/- 0.61 0.001% * 0.3981% (0.98 0.02 0.02) = 0.000% QD LYS+ 65 - HN ALA 84 21.82 +/- 0.69 0.000% * 0.3749% (0.92 0.02 0.02) = 0.000% HB2 LYS+ 121 - HN ALA 84 21.75 +/- 0.51 0.000% * 0.3584% (0.88 0.02 0.02) = 0.000% HB2 LEU 123 - HN ALA 84 24.50 +/- 0.65 0.000% * 0.0804% (0.20 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 785 (1.36, 7.58, 119.96 ppm): 12 chemical-shift based assignments, quality = 0.726, support = 3.67, residual support = 12.2: O QB ALA 84 - HN ALA 84 2.03 +/- 0.08 99.984% * 96.5656% (0.73 3.67 12.18) = 100.000% kept HG LEU 98 - HN ALA 84 10.46 +/- 0.81 0.006% * 0.3962% (0.55 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 84 12.98 +/- 1.36 0.002% * 0.5679% (0.78 0.02 0.02) = 0.000% HB3 LEU 73 - HN ALA 84 12.02 +/- 0.89 0.003% * 0.2723% (0.38 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 84 12.02 +/- 0.51 0.002% * 0.1436% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 84 14.98 +/- 0.65 0.001% * 0.5269% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 84 14.98 +/- 1.33 0.001% * 0.3117% (0.43 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 84 13.65 +/- 0.44 0.001% * 0.2017% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ALA 84 17.61 +/- 1.31 0.000% * 0.1436% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 84 23.11 +/- 0.52 0.000% * 0.3962% (0.55 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 84 22.36 +/- 0.93 0.000% * 0.2723% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 84 23.66 +/- 0.91 0.000% * 0.2017% (0.28 0.02 0.02) = 0.000% Distance limit 3.21 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 = 0.451, support = 5.27, residual support = 34.0: QG1 VAL 83 - HN ALA 84 4.10 +/- 0.14 64.049% * 90.1451% (0.43 5.51 35.65) = 95.325% kept QD2 LEU 80 - HN ALA 84 4.56 +/- 0.35 35.521% * 7.9672% (0.88 0.24 0.02) = 4.672% kept QD1 LEU 73 - HN ALA 84 9.85 +/- 0.41 0.346% * 0.2472% (0.32 0.02 0.02) = 0.001% QD2 LEU 115 - HN ALA 84 13.65 +/- 0.63 0.049% * 0.6359% (0.84 0.02 0.02) = 0.001% QD1 LEU 104 - HN ALA 84 15.56 +/- 0.57 0.022% * 0.7575% (1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HN ALA 84 17.39 +/- 0.74 0.012% * 0.2472% (0.32 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 787 (0.07, 7.58, 119.96 ppm): 3 chemical-shift based assignments, quality = 0.546, support = 5.51, residual support = 35.7: QG2 VAL 83 - HN ALA 84 3.06 +/- 0.35 96.760% * 99.2131% (0.55 5.51 35.65) = 99.994% kept QD1 ILE 89 - HN ALA 84 5.63 +/- 0.25 2.999% * 0.1305% (0.20 0.02 17.20) = 0.004% QD2 LEU 31 - HN ALA 84 8.55 +/- 0.33 0.241% * 0.6564% (1.00 0.02 0.02) = 0.002% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 788 (4.00, 6.59, 123.60 ppm): 9 chemical-shift based assignments, quality = 0.755, support = 4.1, residual support = 16.7: HB2 SER 82 - HN VAL 83 3.51 +/- 0.29 99.466% * 97.8592% (0.75 4.10 16.66) = 99.999% kept HA ALA 88 - HN VAL 83 9.12 +/- 0.38 0.379% * 0.1326% (0.21 0.02 0.02) = 0.001% HA GLU- 29 - HN VAL 83 12.07 +/- 0.27 0.068% * 0.4560% (0.72 0.02 0.02) = 0.000% HA SER 48 - HN VAL 83 14.10 +/- 0.82 0.030% * 0.2893% (0.46 0.02 0.02) = 0.000% HA VAL 18 - HN VAL 83 16.45 +/- 0.67 0.011% * 0.4675% (0.74 0.02 0.02) = 0.000% HA GLN 32 - HN VAL 83 13.66 +/- 0.28 0.032% * 0.1124% (0.18 0.02 0.02) = 0.000% HA LYS+ 33 - HN VAL 83 16.79 +/- 0.26 0.009% * 0.3733% (0.59 0.02 0.02) = 0.000% HA VAL 70 - HN VAL 83 20.43 +/- 0.49 0.003% * 0.1548% (0.25 0.02 0.02) = 0.000% HA GLN 116 - HN VAL 83 22.05 +/- 0.54 0.002% * 0.1548% (0.25 0.02 0.02) = 0.000% Distance limit 4.61 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 = 0.245, support = 4.68, residual support = 85.5: O HA VAL 83 - HN VAL 83 2.83 +/- 0.04 99.984% * 97.1959% (0.25 4.68 85.54) = 100.000% kept HA GLN 30 - HN VAL 83 13.06 +/- 0.30 0.010% * 0.4155% (0.25 0.02 0.02) = 0.000% HB2 CYS 53 - HN VAL 83 18.16 +/- 0.73 0.001% * 1.1814% (0.70 0.02 0.02) = 0.000% HA GLU- 100 - HN VAL 83 16.23 +/- 0.95 0.003% * 0.3558% (0.21 0.02 0.02) = 0.000% HD2 PRO 58 - HN VAL 83 20.03 +/- 0.36 0.001% * 0.5497% (0.32 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 83 20.83 +/- 0.85 0.001% * 0.3017% (0.18 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 790 (1.66, 6.59, 123.60 ppm): 7 chemical-shift based assignments, quality = 0.74, support = 4.75, residual support = 85.5: O HB VAL 83 - HN VAL 83 2.15 +/- 0.12 99.996% * 98.4323% (0.74 4.75 85.54) = 100.000% kept QD LYS+ 102 - HN VAL 83 12.72 +/- 1.57 0.003% * 0.2059% (0.37 0.02 0.02) = 0.000% QD LYS+ 38 - HN VAL 83 20.04 +/- 0.52 0.000% * 0.4146% (0.74 0.02 0.02) = 0.000% HG3 PRO 93 - HN VAL 83 16.45 +/- 0.80 0.001% * 0.0997% (0.18 0.02 0.02) = 0.000% QD LYS+ 65 - HN VAL 83 21.90 +/- 0.71 0.000% * 0.3905% (0.70 0.02 0.02) = 0.000% HB2 LYS+ 121 - HN VAL 83 22.79 +/- 0.38 0.000% * 0.3733% (0.67 0.02 0.02) = 0.000% HB2 LEU 123 - HN VAL 83 24.99 +/- 0.57 0.000% * 0.0837% (0.15 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 791 (1.39, 6.59, 123.60 ppm): 9 chemical-shift based assignments, quality = 0.477, support = 0.0194, residual support = 0.0194: HB3 LEU 73 - HN VAL 83 11.21 +/- 0.93 33.112% * 11.7633% (0.55 0.02 0.02) = 40.082% kept QB LEU 98 - HN VAL 83 10.58 +/- 0.43 43.931% * 6.9587% (0.32 0.02 0.02) = 31.458% kept HB VAL 42 - HN VAL 83 13.84 +/- 0.36 8.642% * 13.5310% (0.63 0.02 0.02) = 12.033% kept HG3 LYS+ 33 - HN VAL 83 15.89 +/- 1.37 4.380% * 14.9541% (0.70 0.02 0.02) = 6.740% kept HG3 LYS+ 102 - HN VAL 83 15.08 +/- 1.17 5.796% * 10.8048% (0.50 0.02 0.02) = 6.445% kept HG3 LYS+ 106 - HN VAL 83 16.44 +/- 0.47 3.116% * 6.0799% (0.28 0.02 0.02) = 1.950% QB ALA 12 - HN VAL 83 24.43 +/- 2.80 0.412% * 13.5310% (0.63 0.02 0.02) = 0.573% HG3 LYS+ 65 - HN VAL 83 23.78 +/- 0.81 0.339% * 13.5310% (0.63 0.02 0.02) = 0.472% HB2 LYS+ 112 - HN VAL 83 24.66 +/- 0.54 0.272% * 8.8462% (0.41 0.02 0.02) = 0.248% Distance limit 4.13 A violated in 20 structures by 5.12 A, eliminated. Peak unassigned. Peak 792 (0.61, 6.59, 123.60 ppm): 3 chemical-shift based assignments, quality = 0.74, support = 5.31, residual support = 85.5: QG1 VAL 83 - HN VAL 83 2.63 +/- 0.29 99.768% * 99.7320% (0.74 5.31 85.54) = 100.000% kept QG2 ILE 89 - HN VAL 83 7.55 +/- 0.35 0.229% * 0.1243% (0.25 0.02 0.02) = 0.000% QD1 LEU 104 - HN VAL 83 15.78 +/- 0.45 0.002% * 0.1437% (0.28 0.02 0.02) = 0.000% Distance limit 3.41 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 = 0.722, support = 5.14, residual support = 85.5: QG2 VAL 83 - HN VAL 83 3.57 +/- 0.09 97.820% * 99.4947% (0.72 5.14 85.54) = 99.994% kept QD1 ILE 89 - HN VAL 83 7.54 +/- 0.18 1.124% * 0.3738% (0.70 0.02 0.02) = 0.004% QD2 LEU 31 - HN VAL 83 7.64 +/- 0.33 1.056% * 0.1315% (0.25 0.02 0.02) = 0.001% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 794 (4.01, 8.64, 114.33 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 4.04, residual support = 29.2: O HB2 SER 82 - HN SER 82 2.84 +/- 0.66 99.957% * 97.0415% (0.73 4.04 29.16) = 100.000% kept HA GLU- 29 - HN SER 82 13.25 +/- 0.54 0.019% * 0.5833% (0.88 0.02 0.02) = 0.000% HA SER 48 - HN SER 82 13.48 +/- 0.96 0.017% * 0.1308% (0.20 0.02 0.02) = 0.000% HA VAL 18 - HN SER 82 17.90 +/- 0.55 0.003% * 0.5521% (0.84 0.02 0.02) = 0.000% HA LYS+ 33 - HN SER 82 18.60 +/- 0.50 0.002% * 0.6577% (1.00 0.02 0.02) = 0.000% HA VAL 70 - HN SER 82 22.68 +/- 0.46 0.001% * 0.5173% (0.78 0.02 0.02) = 0.000% HA GLN 116 - HN SER 82 24.13 +/- 0.50 0.000% * 0.5173% (0.78 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 795 (3.87, 8.64, 114.33 ppm): 6 chemical-shift based assignments, quality = 0.43, support = 3.48, residual support = 29.2: O HB3 SER 82 - HN SER 82 2.60 +/- 0.36 99.966% * 94.4296% (0.43 3.48 29.16) = 100.000% kept HA ILE 89 - HN SER 82 10.58 +/- 0.61 0.032% * 1.2625% (1.00 0.02 0.02) = 0.000% HB THR 39 - HN SER 82 18.44 +/- 0.44 0.001% * 1.1655% (0.92 0.02 0.02) = 0.000% HB3 SER 37 - HN SER 82 21.92 +/- 0.72 0.000% * 1.2625% (1.00 0.02 0.02) = 0.000% HB THR 118 - HN SER 82 22.52 +/- 0.45 0.000% * 0.7658% (0.61 0.02 0.02) = 0.000% QB SER 13 - HN SER 82 27.18 +/- 2.26 0.000% * 1.1142% (0.88 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 796 (1.87, 8.64, 114.33 ppm): 11 chemical-shift based assignments, quality = 0.923, support = 4.2, residual support = 11.8: QB LYS+ 81 - HN SER 82 2.79 +/- 0.16 99.911% * 97.0904% (0.92 4.20 11.80) = 100.000% kept HB3 GLN 90 - HN SER 82 10.96 +/- 2.00 0.064% * 0.4187% (0.84 0.02 0.02) = 0.000% HB3 GLN 30 - HN SER 82 12.60 +/- 0.95 0.014% * 0.1182% (0.24 0.02 0.02) = 0.000% QB LYS+ 106 - HN SER 82 15.86 +/- 0.44 0.003% * 0.4793% (0.96 0.02 0.02) = 0.000% QB LYS+ 33 - HN SER 82 15.74 +/- 0.68 0.003% * 0.3640% (0.73 0.02 0.02) = 0.000% HB ILE 103 - HN SER 82 15.81 +/- 0.70 0.003% * 0.2153% (0.43 0.02 0.02) = 0.000% HB3 ASP- 105 - HN SER 82 20.61 +/- 0.60 0.001% * 0.2738% (0.55 0.02 0.02) = 0.000% HB ILE 56 - HN SER 82 22.25 +/- 0.55 0.000% * 0.3640% (0.73 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN SER 82 23.04 +/- 1.32 0.000% * 0.2440% (0.49 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN SER 82 23.99 +/- 0.50 0.000% * 0.2440% (0.49 0.02 0.02) = 0.000% HG3 PRO 68 - HN SER 82 27.44 +/- 0.87 0.000% * 0.1882% (0.38 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 797 (1.58, 8.64, 114.33 ppm): 1 chemical-shift based assignment, quality = 0.198, support = 0.02, residual support = 0.02: HG3 ARG+ 54 - HN SER 82 24.06 +/- 0.88 100.000% *100.0000% (0.20 0.02 0.02) = 100.000% kept Distance limit 5.35 A violated in 20 structures by 18.71 A, eliminated. Peak unassigned. Peak 798 (0.61, 8.64, 114.33 ppm): 4 chemical-shift based assignments, quality = 0.799, support = 3.61, residual support = 13.6: QG1 VAL 83 - HN SER 82 4.68 +/- 0.33 40.579% * 86.1684% (0.88 4.13 16.66) = 81.592% kept QD2 LEU 80 - HN SER 82 4.37 +/- 0.32 59.387% * 13.2834% (0.43 1.31 0.28) = 18.408% kept QD1 LEU 104 - HN SER 82 18.01 +/- 0.44 0.012% * 0.3705% (0.78 0.02 0.02) = 0.000% QD2 LEU 115 - HN SER 82 16.57 +/- 0.60 0.021% * 0.1777% (0.38 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 799 (1.87, 7.29, 121.74 ppm): 11 chemical-shift based assignments, quality = 0.923, support = 4.94, residual support = 87.7: O QB LYS+ 81 - HN LYS+ 81 2.50 +/- 0.08 99.943% * 97.5172% (0.92 4.94 87.68) = 100.000% kept HB3 GLN 90 - HN LYS+ 81 10.69 +/- 2.19 0.047% * 0.3573% (0.84 0.02 0.02) = 0.000% QB LYS+ 106 - HN LYS+ 81 15.86 +/- 0.73 0.002% * 0.4090% (0.96 0.02 0.02) = 0.000% HB3 GLN 30 - HN LYS+ 81 13.33 +/- 0.83 0.005% * 0.1009% (0.24 0.02 0.02) = 0.000% QB LYS+ 33 - HN LYS+ 81 16.69 +/- 0.61 0.001% * 0.3106% (0.73 0.02 0.02) = 0.000% HB ILE 103 - HN LYS+ 81 16.74 +/- 0.89 0.001% * 0.1838% (0.43 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 81 20.57 +/- 0.87 0.000% * 0.3106% (0.73 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 81 20.77 +/- 1.60 0.000% * 0.2082% (0.49 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LYS+ 81 20.73 +/- 0.79 0.000% * 0.2336% (0.55 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LYS+ 81 24.97 +/- 0.40 0.000% * 0.2082% (0.49 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 81 27.23 +/- 0.88 0.000% * 0.1606% (0.38 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 800 (1.55, 7.29, 121.74 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 4.37, residual support = 87.7: QG LYS+ 81 - HN LYS+ 81 2.09 +/- 0.14 100.000% * 99.1553% (0.92 4.37 87.68) = 100.000% kept HG2 LYS+ 33 - HN LYS+ 81 18.53 +/- 0.51 0.000% * 0.4339% (0.88 0.02 0.02) = 0.000% HG2 LYS+ 106 - HN LYS+ 81 19.43 +/- 0.75 0.000% * 0.4107% (0.84 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 801 (0.58, 7.29, 121.74 ppm): 5 chemical-shift based assignments, quality = 0.236, support = 4.48, residual support = 21.4: QD2 LEU 80 - HN LYS+ 81 4.27 +/- 0.19 99.482% * 95.4589% (0.24 4.48 21.42) = 99.993% kept QD1 LEU 73 - HN LYS+ 81 10.55 +/- 0.30 0.452% * 1.4158% (0.78 0.02 0.02) = 0.007% QD2 LEU 115 - HN LYS+ 81 15.73 +/- 0.86 0.043% * 0.5029% (0.28 0.02 0.02) = 0.000% QD1 LEU 63 - HN LYS+ 81 19.00 +/- 0.87 0.014% * 1.4158% (0.78 0.02 0.02) = 0.000% QD2 LEU 63 - HN LYS+ 81 20.48 +/- 0.56 0.009% * 1.2065% (0.67 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.02 A, kept. Peak 802 (2.91, 8.02, 121.50 ppm): 4 chemical-shift based assignments, quality = 0.541, support = 3.4, residual support = 12.7: HB2 ASP- 78 - HN GLU- 79 3.37 +/- 0.49 52.595% * 73.9846% (0.58 3.86 15.73) = 76.139% kept HB2 ASP- 76 - HN GLU- 79 3.44 +/- 0.64 47.403% * 25.7258% (0.41 1.92 2.98) = 23.861% kept QE LYS+ 33 - HN GLU- 79 18.72 +/- 0.99 0.002% * 0.0945% (0.14 0.02 0.02) = 0.000% HB2 ASN 69 - HN GLU- 79 26.29 +/- 0.45 0.000% * 0.1952% (0.30 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 804 (2.34, 8.02, 121.50 ppm): 3 chemical-shift based assignments, quality = 0.235, support = 0.02, residual support = 0.02: HG3 GLU- 25 - HN GLU- 79 11.95 +/- 0.70 77.423% * 32.7406% (0.23 0.02 0.02) = 81.407% kept HB2 PRO 58 - HN GLU- 79 18.11 +/- 0.51 6.613% * 52.9113% (0.37 0.02 0.02) = 11.237% kept HG2 PRO 52 - HN GLU- 79 15.97 +/- 1.52 15.963% * 14.3481% (0.10 0.02 0.02) = 7.356% kept Distance limit 3.50 A violated in 20 structures by 7.93 A, eliminated. Peak unassigned. Peak 805 (2.15, 8.02, 121.50 ppm): 5 chemical-shift based assignments, quality = 0.563, support = 2.61, residual support = 45.2: O HB3 GLU- 79 - HN GLU- 79 2.81 +/- 0.12 99.965% * 97.8590% (0.56 2.61 45.21) = 100.000% kept HB2 GLN 90 - HN GLU- 79 12.03 +/- 1.76 0.029% * 0.4429% (0.33 0.02 0.02) = 0.000% HB3 GLU- 29 - HN GLU- 79 15.39 +/- 0.68 0.004% * 0.6775% (0.51 0.02 0.02) = 0.000% QB GLU- 36 - HN GLU- 79 21.79 +/- 0.49 0.000% * 0.7951% (0.60 0.02 0.02) = 0.000% HG3 GLU- 29 - HN GLU- 79 17.68 +/- 0.62 0.002% * 0.2255% (0.17 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 819 (2.79, 8.52, 119.25 ppm): 4 chemical-shift based assignments, quality = 0.198, support = 3.67, residual support = 36.2: O HB3 ASP- 78 - HN ASP- 78 2.57 +/- 0.59 99.122% * 94.1577% (0.20 3.67 36.18) = 99.977% kept QE LYS+ 74 - HN ASP- 78 7.27 +/- 1.63 0.676% * 2.4774% (0.96 0.02 0.02) = 0.018% QB CYS 50 - HN ASP- 78 8.14 +/- 0.72 0.201% * 2.3922% (0.92 0.02 0.02) = 0.005% HB3 ASN 69 - HN ASP- 78 27.33 +/- 0.38 0.000% * 0.9726% (0.38 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 820 (2.91, 8.52, 119.25 ppm): 4 chemical-shift based assignments, quality = 0.916, support = 4.75, residual support = 31.9: O HB2 ASP- 78 - HN ASP- 78 2.77 +/- 0.44 81.373% * 58.4290% (0.96 4.74 36.18) = 86.049% kept HB2 ASP- 76 - HN ASP- 78 3.76 +/- 0.53 18.626% * 41.3847% (0.67 4.81 5.52) = 13.951% kept QE LYS+ 33 - HN ASP- 78 20.03 +/- 0.97 0.001% * 0.0608% (0.24 0.02 0.02) = 0.000% HB2 ASN 69 - HN ASP- 78 26.56 +/- 0.38 0.000% * 0.1255% (0.49 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 821 (3.59, 8.52, 119.25 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 4.16, residual support = 20.0: O HA THR 77 - HN ASP- 78 3.40 +/- 0.03 100.000% *100.0000% (0.84 4.16 20.02) = 100.000% kept Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 822 (5.01, 8.52, 119.25 ppm): 1 chemical-shift based assignment, quality = 0.882, support = 2.96, residual support = 5.52: HA ASP- 76 - HN ASP- 78 3.34 +/- 0.09 100.000% *100.0000% (0.88 2.96 5.52) = 100.000% kept Distance limit 4.63 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 = 0.956, support = 4.01, residual support = 33.6: O HA THR 77 - HN THR 77 2.78 +/- 0.02 99.939% * 99.7107% (0.96 4.01 33.59) = 100.000% kept HB2 TRP 27 - HN THR 77 10.55 +/- 0.38 0.035% * 0.1447% (0.28 0.02 0.02) = 0.000% HD2 PRO 93 - HN THR 77 11.10 +/- 0.48 0.026% * 0.1447% (0.28 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 824 (2.90, 9.27, 119.07 ppm): 3 chemical-shift based assignments, quality = 0.934, support = 3.93, residual support = 12.1: HB2 ASP- 76 - HN THR 77 4.49 +/- 0.24 72.531% * 70.2727% (1.00 4.07 10.87) = 86.321% kept HB2 ASP- 78 - HN THR 77 5.37 +/- 0.57 27.467% * 29.4067% (0.55 3.10 20.02) = 13.679% kept HB2 ASN 69 - HN THR 77 24.91 +/- 0.38 0.003% * 0.3207% (0.92 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 825 (2.24, 9.27, 119.07 ppm): 6 chemical-shift based assignments, quality = 0.278, support = 3.15, residual support = 10.9: HB3 ASP- 76 - HN THR 77 4.01 +/- 0.33 99.774% * 93.2129% (0.28 3.15 10.87) = 99.995% kept HG3 MET 92 - HN THR 77 11.97 +/- 0.81 0.177% * 2.1276% (1.00 0.02 0.02) = 0.004% HB2 GLU- 29 - HN THR 77 18.47 +/- 0.49 0.012% * 2.0340% (0.96 0.02 0.02) = 0.000% HB2 ASP- 105 - HN THR 77 17.60 +/- 0.54 0.016% * 1.2905% (0.61 0.02 0.02) = 0.000% HG12 ILE 119 - HN THR 77 17.07 +/- 0.45 0.019% * 0.9139% (0.43 0.02 0.02) = 0.000% HG2 GLU- 100 - HN THR 77 22.88 +/- 0.87 0.003% * 0.4211% (0.20 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 826 (1.32, 9.27, 119.07 ppm): 6 chemical-shift based assignments, quality = 0.325, support = 3.41, residual support = 33.6: QG2 THR 77 - HN THR 77 2.09 +/- 0.25 99.997% * 94.4630% (0.32 3.41 33.59) = 100.000% kept QB ALA 88 - HN THR 77 12.54 +/- 0.52 0.002% * 1.5074% (0.88 0.02 0.02) = 0.000% HB2 LEU 31 - HN THR 77 15.76 +/- 0.41 0.001% * 0.4749% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN THR 77 21.25 +/- 0.49 0.000% * 1.3369% (0.78 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN THR 77 21.36 +/- 0.74 0.000% * 0.6411% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN THR 77 25.09 +/- 0.40 0.000% * 1.5767% (0.92 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 827 (0.38, 9.27, 119.07 ppm): 3 chemical-shift based assignments, quality = 0.758, support = 0.02, residual support = 0.02: QB ALA 47 - HN THR 77 7.63 +/- 0.47 82.832% * 50.3765% (0.78 0.02 0.02) = 86.553% kept QG1 VAL 42 - HN THR 77 10.19 +/- 0.84 16.398% * 39.0376% (0.61 0.02 0.02) = 13.278% kept HG2 LYS+ 112 - HN THR 77 16.78 +/- 0.60 0.770% * 10.5859% (0.16 0.02 0.02) = 0.169% Distance limit 4.65 A violated in 20 structures by 2.75 A, eliminated. Peak unassigned. Peak 828 (3.72, 8.53, 128.95 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 4.21, residual support = 76.1: O HA VAL 75 - HN VAL 75 2.92 +/- 0.01 99.977% * 99.5102% (0.92 4.21 76.10) = 100.000% kept HD3 PRO 58 - HN VAL 75 11.85 +/- 0.34 0.023% * 0.4898% (0.96 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 829 (2.28, 8.53, 128.95 ppm): 6 chemical-shift based assignments, quality = 0.707, support = 0.0197, residual support = 0.0197: HB2 ASP- 44 - HN VAL 75 5.47 +/- 0.90 92.660% * 18.0009% (0.73 0.02 0.02) = 94.080% kept HB3 PHE 72 - HN VAL 75 9.14 +/- 0.30 5.769% * 13.5369% (0.55 0.02 0.02) = 4.405% kept QG GLU- 15 - HN VAL 75 14.52 +/- 1.15 0.403% * 21.8767% (0.88 0.02 0.02) = 0.498% QG GLU- 14 - HN VAL 75 15.80 +/- 2.03 0.421% * 16.5341% (0.67 0.02 0.02) = 0.392% QB MET 11 - HN VAL 75 21.57 +/- 3.90 0.357% * 19.4029% (0.78 0.02 0.02) = 0.390% QG GLN 90 - HN VAL 75 14.47 +/- 0.90 0.391% * 10.6485% (0.43 0.02 0.02) = 0.235% Distance limit 4.89 A violated in 11 structures by 0.69 A, eliminated. Peak unassigned. Peak 830 (1.43, 8.53, 128.95 ppm): 8 chemical-shift based assignments, quality = 0.55, support = 0.521, residual support = 0.487: HG LEU 73 - HN VAL 75 6.61 +/- 1.48 31.950% * 75.3988% (0.55 0.57 0.51) = 90.743% kept HG LEU 80 - HN VAL 75 5.62 +/- 1.09 57.057% * 3.5022% (0.73 0.02 0.28) = 7.527% kept QB ALA 61 - HN VAL 75 7.71 +/- 0.40 8.179% * 4.6108% (0.96 0.02 0.02) = 1.420% HG12 ILE 19 - HN VAL 75 9.89 +/- 0.50 2.173% * 2.6337% (0.55 0.02 0.02) = 0.216% HB3 LEU 67 - HN VAL 75 13.88 +/- 0.69 0.265% * 4.7990% (1.00 0.02 0.02) = 0.048% QB ALA 110 - HN VAL 75 13.95 +/- 0.77 0.246% * 3.2168% (0.67 0.02 0.02) = 0.030% QG LYS+ 66 - HN VAL 75 16.24 +/- 0.64 0.090% * 4.0285% (0.84 0.02 0.02) = 0.014% HG2 LYS+ 102 - HN VAL 75 18.65 +/- 1.03 0.040% * 1.8101% (0.38 0.02 0.02) = 0.003% Distance limit 4.73 A violated in 7 structures by 0.40 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 831 (1.26, 8.53, 128.95 ppm): 8 chemical-shift based assignments, quality = 0.164, support = 4.87, residual support = 15.0: HG2 LYS+ 74 - HN VAL 75 3.33 +/- 0.58 99.441% * 89.7233% (0.16 4.87 14.99) = 99.991% kept QG2 ILE 56 - HN VAL 75 10.38 +/- 0.52 0.178% * 1.6274% (0.73 0.02 0.02) = 0.003% QG2 THR 39 - HN VAL 75 11.58 +/- 0.31 0.084% * 2.0689% (0.92 0.02 0.02) = 0.002% HG13 ILE 19 - HN VAL 75 10.40 +/- 0.32 0.142% * 0.9627% (0.43 0.02 0.02) = 0.002% QB ALA 34 - HN VAL 75 11.14 +/- 0.30 0.103% * 0.9627% (0.43 0.02 0.02) = 0.001% QB ALA 91 - HN VAL 75 13.03 +/- 1.02 0.042% * 2.0689% (0.92 0.02 0.02) = 0.001% HG3 LYS+ 38 - HN VAL 75 21.46 +/- 0.34 0.002% * 2.1426% (0.96 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN VAL 75 17.10 +/- 0.70 0.008% * 0.4435% (0.20 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 832 (1.00, 8.53, 128.95 ppm): 5 chemical-shift based assignments, quality = 0.856, support = 3.81, residual support = 73.8: O HB VAL 75 - HN VAL 75 2.94 +/- 0.64 88.932% * 75.0584% (0.88 3.74 76.10) = 96.160% kept HG3 LYS+ 74 - HN VAL 75 4.65 +/- 0.35 10.959% * 24.3248% (0.20 5.41 14.99) = 3.840% kept QD2 LEU 40 - HN VAL 75 10.42 +/- 0.61 0.069% * 0.2481% (0.55 0.02 0.02) = 0.000% QD1 LEU 67 - HN VAL 75 12.26 +/- 0.36 0.025% * 0.2212% (0.49 0.02 0.02) = 0.000% QG2 ILE 103 - HN VAL 75 13.55 +/- 0.36 0.016% * 0.1475% (0.32 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 833 (0.76, 8.53, 128.95 ppm): 5 chemical-shift based assignments, quality = 0.61, support = 0.112, residual support = 0.155: QG2 VAL 18 - HN VAL 75 6.10 +/- 0.82 33.210% * 61.4792% (0.61 0.14 0.11) = 78.419% kept QG2 THR 46 - HN VAL 75 5.67 +/- 0.63 46.243% * 6.3018% (0.43 0.02 0.57) = 11.193% kept QG1 VAL 43 - HN VAL 75 6.66 +/- 0.27 17.980% * 13.5426% (0.92 0.02 0.02) = 9.353% kept QG1 VAL 41 - HN VAL 75 9.96 +/- 0.42 1.567% * 14.5974% (1.00 0.02 0.02) = 0.878% HG LEU 31 - HN VAL 75 10.83 +/- 0.49 1.001% * 4.0790% (0.28 0.02 0.02) = 0.157% Distance limit 4.75 A violated in 7 structures by 0.24 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 834 (0.45, 8.53, 128.95 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 4.07, residual support = 76.1: QG1 VAL 75 - HN VAL 75 2.94 +/- 0.61 99.868% * 99.6800% (0.84 4.07 76.10) = 100.000% kept QD1 LEU 115 - HN VAL 75 9.88 +/- 0.97 0.132% * 0.3200% (0.55 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 835 (0.11, 8.53, 128.95 ppm): 1 chemical-shift based assignment, quality = 0.198, support = 4.07, residual support = 76.1: QG2 VAL 75 - HN VAL 75 2.63 +/- 0.73 100.000% *100.0000% (0.20 4.07 76.10) = 100.000% kept Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 836 (1.41, 8.48, 121.30 ppm): 8 chemical-shift based assignments, quality = 0.705, support = 3.3, residual support = 147.2: O HB3 LYS+ 74 - HN LYS+ 74 2.40 +/- 0.12 99.472% * 97.7750% (0.71 3.30 147.20) = 99.999% kept HG12 ILE 19 - HN LYS+ 74 6.35 +/- 0.30 0.325% * 0.1935% (0.23 0.02 3.68) = 0.001% HG LEU 80 - HN LYS+ 74 7.22 +/- 0.68 0.159% * 0.1180% (0.14 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 74 9.30 +/- 0.52 0.033% * 0.5503% (0.65 0.02 0.02) = 0.000% QB LEU 98 - HN LYS+ 74 12.05 +/- 0.35 0.007% * 0.4329% (0.51 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 74 15.22 +/- 2.62 0.003% * 0.1935% (0.23 0.02 0.02) = 0.000% QB ALA 110 - HN LYS+ 74 17.23 +/- 0.73 0.001% * 0.1405% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LYS+ 74 22.87 +/- 0.35 0.000% * 0.5962% (0.71 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 837 (0.80, 8.48, 121.30 ppm): 3 chemical-shift based assignments, quality = 0.259, support = 0.02, residual support = 0.02: QD2 LEU 123 - HN LYS+ 74 14.12 +/- 0.91 58.027% * 18.6105% (0.20 0.02 0.02) = 55.215% kept QD1 ILE 56 - HN LYS+ 74 15.20 +/- 0.45 37.687% * 15.7797% (0.17 0.02 0.02) = 30.406% kept HG3 LYS+ 121 - HN LYS+ 74 21.78 +/- 0.32 4.286% * 65.6098% (0.69 0.02 0.02) = 14.378% kept Distance limit 4.09 A violated in 20 structures by 8.74 A, eliminated. Peak unassigned. Peak 838 (1.70, 8.48, 121.30 ppm): 7 chemical-shift based assignments, quality = 0.555, support = 3.84, residual support = 18.0: HB2 LEU 73 - HN LYS+ 74 3.02 +/- 0.63 99.949% * 97.8260% (0.55 3.84 18.02) = 100.000% kept QD LYS+ 99 - HN LYS+ 74 14.29 +/- 0.65 0.016% * 0.6478% (0.71 0.02 0.02) = 0.000% QG1 ILE 56 - HN LYS+ 74 14.49 +/- 0.52 0.017% * 0.1810% (0.20 0.02 0.02) = 0.000% QD LYS+ 106 - HN LYS+ 74 17.93 +/- 0.31 0.004% * 0.6382% (0.69 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN LYS+ 74 15.82 +/- 0.87 0.010% * 0.1071% (0.12 0.02 0.02) = 0.000% HB3 MET 92 - HN LYS+ 74 18.97 +/- 0.92 0.003% * 0.3555% (0.39 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LYS+ 74 23.97 +/- 0.87 0.001% * 0.2444% (0.27 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 839 (1.82, 8.48, 121.30 ppm): 7 chemical-shift based assignments, quality = 0.662, support = 0.0191, residual support = 0.0191: HB VAL 41 - HN LYS+ 74 10.17 +/- 0.97 73.951% * 21.8398% (0.71 0.02 0.02) = 79.791% kept QB LYS+ 66 - HN LYS+ 74 14.72 +/- 0.25 8.770% * 20.2618% (0.65 0.02 0.02) = 8.778% kept HG12 ILE 103 - HN LYS+ 74 15.18 +/- 0.45 6.988% * 19.3702% (0.63 0.02 0.02) = 6.687% kept HG LEU 123 - HN LYS+ 74 17.14 +/- 0.96 3.426% * 10.6839% (0.34 0.02 0.02) = 1.808% HG2 PRO 93 - HN LYS+ 74 18.03 +/- 1.16 2.640% * 11.9860% (0.39 0.02 0.02) = 1.563% QB LYS+ 102 - HN LYS+ 74 17.35 +/- 0.44 3.153% * 5.1745% (0.17 0.02 0.02) = 0.806% HB3 PRO 52 - HN LYS+ 74 20.85 +/- 0.74 1.072% * 10.6839% (0.34 0.02 0.02) = 0.566% Distance limit 4.92 A violated in 20 structures by 4.91 A, eliminated. Peak unassigned. Peak 840 (2.28, 8.95, 120.59 ppm): 6 chemical-shift based assignments, quality = 0.546, support = 4.03, residual support = 27.3: HB3 PHE 72 - HN LEU 73 4.25 +/- 0.07 95.894% * 96.9263% (0.55 4.03 27.32) = 99.971% kept HB2 ASP- 44 - HN LEU 73 7.67 +/- 0.63 3.156% * 0.6399% (0.73 0.02 0.02) = 0.022% QG GLU- 15 - HN LEU 73 10.28 +/- 1.07 0.601% * 0.7777% (0.88 0.02 0.02) = 0.005% QG GLU- 14 - HN LEU 73 12.70 +/- 1.83 0.276% * 0.5878% (0.67 0.02 0.02) = 0.002% QB MET 11 - HN LEU 73 18.68 +/- 3.18 0.059% * 0.6898% (0.78 0.02 0.02) = 0.000% QG GLN 90 - HN LEU 73 18.66 +/- 0.80 0.014% * 0.3786% (0.43 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 841 (1.69, 8.95, 120.59 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 6.51, residual support = 137.6: O HB2 LEU 73 - HN LEU 73 3.59 +/- 0.27 99.729% * 98.6136% (0.98 6.51 137.63) = 99.999% kept QD LYS+ 99 - HN LEU 73 10.48 +/- 0.68 0.193% * 0.2244% (0.73 0.02 0.02) = 0.000% QD LYS+ 106 - HN LEU 73 15.48 +/- 0.32 0.017% * 0.2419% (0.78 0.02 0.02) = 0.000% HB2 LEU 123 - HN LEU 73 14.54 +/- 0.68 0.026% * 0.1504% (0.49 0.02 0.02) = 0.000% HB3 MET 92 - HN LEU 73 19.11 +/- 0.81 0.005% * 0.3030% (0.98 0.02 0.02) = 0.000% QD LYS+ 102 - HN LEU 73 15.10 +/- 1.13 0.022% * 0.0612% (0.20 0.02 0.02) = 0.000% HG3 PRO 93 - HN LEU 73 18.30 +/- 0.96 0.006% * 0.1328% (0.43 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LEU 73 22.34 +/- 0.87 0.002% * 0.2728% (0.88 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 842 (1.40, 8.95, 120.59 ppm): 8 chemical-shift based assignments, quality = 0.298, support = 2.6, residual support = 5.45: HB VAL 42 - HN LEU 73 3.74 +/- 0.11 94.247% * 17.8268% (0.20 2.50 2.49) = 80.950% kept HB3 LYS+ 74 - HN LEU 73 6.18 +/- 0.32 4.955% * 79.7172% (0.73 3.04 18.02) = 19.031% kept QB LEU 98 - HN LEU 73 9.39 +/- 0.35 0.391% * 0.7182% (1.00 0.02 0.02) = 0.014% HB2 LEU 80 - HN LEU 73 10.87 +/- 0.32 0.162% * 0.3100% (0.43 0.02 0.02) = 0.002% HG3 LYS+ 33 - HN LEU 73 11.73 +/- 0.49 0.104% * 0.2007% (0.28 0.02 0.02) = 0.001% QB ALA 12 - HN LEU 73 15.50 +/- 2.22 0.033% * 0.6029% (0.84 0.02 0.02) = 0.001% HG3 LYS+ 65 - HN LEU 73 11.80 +/- 0.71 0.104% * 0.1428% (0.20 0.02 0.02) = 0.001% HD3 LYS+ 121 - HN LEU 73 18.91 +/- 0.36 0.006% * 0.4814% (0.67 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 843 (0.78, 8.95, 120.59 ppm): 4 chemical-shift based assignments, quality = 0.956, support = 7.04, residual support = 137.6: QD2 LEU 73 - HN LEU 73 1.75 +/- 0.10 99.965% * 99.4443% (0.96 7.04 137.63) = 100.000% kept QG1 VAL 41 - HN LEU 73 6.87 +/- 0.30 0.030% * 0.0822% (0.28 0.02 0.02) = 0.000% HG LEU 31 - HN LEU 73 9.53 +/- 0.54 0.004% * 0.2942% (1.00 0.02 1.29) = 0.000% QD1 ILE 56 - HN LEU 73 14.10 +/- 0.42 0.000% * 0.1793% (0.61 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 844 (0.57, 8.95, 120.59 ppm): 6 chemical-shift based assignments, quality = 0.278, support = 6.5, residual support = 137.5: QD1 LEU 73 - HN LEU 73 3.98 +/- 0.10 79.903% * 97.9718% (0.28 6.51 137.63) = 99.919% kept QG2 VAL 41 - HN LEU 73 5.39 +/- 0.56 15.275% * 0.3515% (0.32 0.02 0.02) = 0.069% QD1 LEU 80 - HN LEU 73 7.09 +/- 0.38 2.746% * 0.1465% (0.14 0.02 0.02) = 0.005% QD2 LEU 63 - HN LEU 73 10.38 +/- 0.23 0.259% * 1.0827% (1.00 0.02 0.02) = 0.004% QD2 LEU 98 - HN LEU 73 8.08 +/- 1.01 1.440% * 0.1465% (0.14 0.02 0.02) = 0.003% QD1 LEU 63 - HN LEU 73 9.83 +/- 0.44 0.376% * 0.3010% (0.28 0.02 0.02) = 0.001% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 845 (0.39, 8.95, 120.59 ppm): 3 chemical-shift based assignments, quality = 0.415, support = 1.56, residual support = 1.5: QB ALA 64 - HN LEU 73 5.30 +/- 0.27 32.936% * 87.1369% (0.49 1.79 1.22) = 77.676% kept QG1 VAL 42 - HN LEU 73 4.68 +/- 0.25 67.012% * 12.3083% (0.16 0.75 2.49) = 22.323% kept QB ALA 47 - HN LEU 73 15.51 +/- 0.39 0.052% * 0.5548% (0.28 0.02 0.02) = 0.001% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 846 (0.07, 8.95, 120.59 ppm): 3 chemical-shift based assignments, quality = 0.955, support = 0.0199, residual support = 1.18: QD2 LEU 31 - HN LEU 73 6.53 +/- 0.42 82.898% * 60.5610% (1.00 0.02 1.29) = 91.636% kept QG2 VAL 83 - HN LEU 73 8.77 +/- 0.43 14.750% * 29.4782% (0.49 0.02 0.02) = 7.936% kept QD1 ILE 89 - HN LEU 73 11.89 +/- 0.27 2.352% * 9.9607% (0.16 0.02 0.02) = 0.428% Distance limit 4.88 A violated in 20 structures by 1.47 A, eliminated. Peak unassigned. Peak 847 (2.84, 9.36, 127.59 ppm): 2 chemical-shift based assignments, quality = 0.297, support = 4.83, residual support = 76.6: O HB2 PHE 72 - HN PHE 72 3.47 +/- 0.04 95.433% * 32.8700% (0.24 5.05 80.32) = 91.097% kept HA ALA 64 - HN PHE 72 5.78 +/- 0.24 4.567% * 67.1300% (0.92 2.63 38.84) = 8.903% kept Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 848 (2.28, 9.36, 127.59 ppm): 6 chemical-shift based assignments, quality = 0.546, support = 4.68, residual support = 80.3: O HB3 PHE 72 - HN PHE 72 2.22 +/- 0.07 99.730% * 97.3426% (0.55 4.68 80.32) = 99.998% kept QG GLU- 15 - HN PHE 72 6.61 +/- 0.94 0.219% * 0.6724% (0.88 0.02 0.02) = 0.002% QG GLU- 14 - HN PHE 72 9.69 +/- 1.56 0.043% * 0.5082% (0.67 0.02 0.02) = 0.000% HB2 ASP- 44 - HN PHE 72 11.26 +/- 0.54 0.006% * 0.5532% (0.73 0.02 0.02) = 0.000% QB MET 11 - HN PHE 72 15.83 +/- 2.44 0.002% * 0.5963% (0.78 0.02 0.02) = 0.000% QG GLN 90 - HN PHE 72 22.65 +/- 0.78 0.000% * 0.3273% (0.43 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 849 (1.24, 9.36, 127.59 ppm): 6 chemical-shift based assignments, quality = 0.979, support = 4.08, residual support = 20.3: HG LEU 71 - HN PHE 72 3.96 +/- 0.71 72.761% * 98.2209% (0.98 4.09 20.29) = 99.892% kept HG13 ILE 19 - HN PHE 72 6.05 +/- 0.90 10.357% * 0.4327% (0.88 0.02 0.02) = 0.063% QG2 THR 39 - HN PHE 72 5.30 +/- 0.27 16.308% * 0.1840% (0.38 0.02 0.02) = 0.042% HG2 LYS+ 74 - HN PHE 72 9.67 +/- 1.05 0.498% * 0.4879% (1.00 0.02 0.02) = 0.003% HG3 LYS+ 99 - HN PHE 72 13.01 +/- 0.90 0.071% * 0.4904% (1.00 0.02 0.02) = 0.000% QB ALA 91 - HN PHE 72 20.68 +/- 0.41 0.004% * 0.1840% (0.38 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 4 structures by 0.09 A, kept. Peak 850 (0.96, 9.36, 127.59 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.42, residual support = 20.3: QD2 LEU 71 - HN PHE 72 2.82 +/- 0.41 99.722% * 99.1462% (0.92 5.42 20.29) = 99.999% kept QG2 ILE 119 - HN PHE 72 8.30 +/- 0.34 0.213% * 0.3659% (0.92 0.02 7.47) = 0.001% HG3 LYS+ 74 - HN PHE 72 10.29 +/- 0.78 0.058% * 0.0935% (0.24 0.02 0.02) = 0.000% QD1 ILE 103 - HN PHE 72 14.37 +/- 0.49 0.008% * 0.3944% (1.00 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 851 (4.02, 9.36, 127.59 ppm): 5 chemical-shift based assignments, quality = 0.35, support = 1.24, residual support = 9.18: HA1 GLY 16 - HN PHE 72 3.45 +/- 0.58 94.607% * 10.7837% (0.24 0.74 1.24) = 69.216% kept HA VAL 70 - HN PHE 72 5.94 +/- 0.12 5.194% * 87.3355% (0.61 2.34 27.04) = 30.774% kept HB2 SER 37 - HN PHE 72 11.09 +/- 0.70 0.124% * 0.8923% (0.73 0.02 0.02) = 0.008% HA GLN 116 - HN PHE 72 13.97 +/- 0.34 0.033% * 0.7453% (0.61 0.02 0.02) = 0.002% HA LYS+ 33 - HN PHE 72 13.29 +/- 0.56 0.042% * 0.2432% (0.20 0.02 0.02) = 0.001% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 852 (2.20, 8.15, 128.27 ppm): 4 chemical-shift based assignments, quality = 0.956, support = 5.79, residual support = 33.3: HB VAL 70 - HN LEU 71 4.01 +/- 0.15 99.382% * 99.1581% (0.96 5.79 33.34) = 99.998% kept QG GLN 17 - HN LEU 71 9.72 +/- 0.75 0.568% * 0.3564% (1.00 0.02 0.02) = 0.002% HB2 GLU- 25 - HN LEU 71 17.62 +/- 0.40 0.014% * 0.3511% (0.98 0.02 0.02) = 0.000% HB2 MET 96 - HN LEU 71 15.07 +/- 0.28 0.036% * 0.1344% (0.38 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 853 (1.81, 8.15, 128.27 ppm): 7 chemical-shift based assignments, quality = 0.956, support = 6.34, residual support = 138.3: O HB2 LEU 71 - HN LEU 71 2.62 +/- 0.28 99.802% * 98.8473% (0.96 6.34 138.32) = 100.000% kept HB VAL 41 - HN LEU 71 8.53 +/- 0.96 0.141% * 0.0537% (0.16 0.02 0.02) = 0.000% QB LYS+ 65 - HN LEU 71 11.92 +/- 0.33 0.013% * 0.3198% (0.98 0.02 0.02) = 0.000% QB LYS+ 66 - HN LEU 71 11.43 +/- 0.21 0.017% * 0.1224% (0.38 0.02 0.02) = 0.000% HB3 GLN 17 - HN LEU 71 11.10 +/- 0.95 0.023% * 0.0769% (0.24 0.02 0.02) = 0.000% QB LYS+ 102 - HN LEU 71 15.06 +/- 1.16 0.004% * 0.3246% (1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 71 24.44 +/- 0.91 0.000% * 0.2553% (0.78 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 855 (1.24, 8.15, 128.27 ppm): 6 chemical-shift based assignments, quality = 0.957, support = 5.67, residual support = 133.0: HG LEU 71 - HN LEU 71 4.39 +/- 0.46 3.147% * 98.7600% (0.98 5.90 138.32) = 96.152% kept QG2 THR 39 - HN LEU 71 2.33 +/- 0.42 96.776% * 0.1283% (0.38 0.02 0.02) = 3.840% kept HG3 LYS+ 99 - HN LEU 71 9.58 +/- 0.95 0.043% * 0.3418% (1.00 0.02 0.02) = 0.004% HG13 ILE 19 - HN LEU 71 10.14 +/- 1.00 0.030% * 0.3016% (0.88 0.02 0.02) = 0.003% HG2 LYS+ 74 - HN LEU 71 13.50 +/- 0.87 0.005% * 0.3401% (1.00 0.02 0.02) = 0.000% QB ALA 91 - HN LEU 71 22.26 +/- 0.39 0.000% * 0.1283% (0.38 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 856 (0.86, 8.15, 128.27 ppm): 6 chemical-shift based assignments, quality = 0.817, support = 5.87, residual support = 83.9: QG1 VAL 70 - HN LEU 71 4.12 +/- 0.17 45.672% * 55.1373% (0.96 5.47 33.34) = 51.800% kept QD1 LEU 71 - HN LEU 71 3.99 +/- 0.49 52.796% * 44.3784% (0.67 6.31 138.32) = 48.195% kept QD1 LEU 123 - HN LEU 71 7.90 +/- 0.86 1.114% * 0.1408% (0.67 0.02 0.02) = 0.003% QG1 VAL 18 - HN LEU 71 10.30 +/- 0.80 0.226% * 0.2111% (1.00 0.02 0.02) = 0.001% HB3 LEU 63 - HN LEU 71 10.64 +/- 0.23 0.155% * 0.0907% (0.43 0.02 0.02) = 0.000% HB3 LEU 104 - HN LEU 71 13.72 +/- 0.81 0.036% * 0.0418% (0.20 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 857 (0.19, 8.15, 128.27 ppm): 1 chemical-shift based assignment, quality = 0.487, support = 6.45, residual support = 33.3: QG2 VAL 70 - HN LEU 71 2.44 +/- 0.15 100.000% *100.0000% (0.49 6.45 33.34) = 100.000% kept Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 858 (2.19, 7.98, 124.64 ppm): 4 chemical-shift based assignments, quality = 0.546, support = 3.76, residual support = 73.7: O HB VAL 70 - HN VAL 70 2.67 +/- 0.34 99.904% * 98.2967% (0.55 3.76 73.66) = 99.999% kept QG GLN 17 - HN VAL 70 9.34 +/- 0.95 0.067% * 0.6381% (0.67 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN VAL 70 11.29 +/- 0.66 0.029% * 0.2660% (0.28 0.02 0.02) = 0.000% HB2 GLU- 25 - HN VAL 70 21.63 +/- 0.34 0.000% * 0.7991% (0.84 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 859 (1.44, 7.98, 124.64 ppm): 10 chemical-shift based assignments, quality = 0.644, support = 0.337, residual support = 0.402: HB3 LEU 67 - HN VAL 70 3.12 +/- 0.54 83.901% * 39.7007% (0.73 0.24 0.40) = 84.421% kept HG LEU 67 - HN VAL 70 4.41 +/- 0.28 15.298% * 40.0669% (0.20 0.88 0.40) = 15.535% kept HG LEU 40 - HN VAL 70 7.83 +/- 0.52 0.572% * 1.4968% (0.32 0.02 26.55) = 0.022% QG LYS+ 66 - HN VAL 70 9.57 +/- 0.21 0.125% * 4.4076% (0.96 0.02 0.02) = 0.014% HG LEU 73 - HN VAL 70 11.73 +/- 1.08 0.050% * 4.5191% (0.98 0.02 0.02) = 0.006% QB ALA 61 - HN VAL 70 11.29 +/- 0.42 0.043% * 2.2441% (0.49 0.02 0.02) = 0.002% HB3 LEU 115 - HN VAL 70 16.27 +/- 0.63 0.006% * 1.4968% (0.32 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN VAL 70 19.88 +/- 1.18 0.002% * 4.0687% (0.88 0.02 0.02) = 0.000% HG LEU 80 - HN VAL 70 19.02 +/- 0.80 0.002% * 1.0869% (0.24 0.02 0.02) = 0.000% QB ALA 110 - HN VAL 70 20.45 +/- 0.34 0.001% * 0.9124% (0.20 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 860 (0.86, 7.98, 124.64 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 4.94, residual support = 73.7: QG1 VAL 70 - HN VAL 70 2.02 +/- 0.24 99.656% * 98.4107% (0.84 4.94 73.66) = 99.998% kept QD1 LEU 123 - HN VAL 70 5.75 +/- 0.65 0.271% * 0.4767% (1.00 0.02 0.02) = 0.001% QD1 LEU 71 - HN VAL 70 7.21 +/- 0.64 0.068% * 0.4767% (1.00 0.02 33.34) = 0.000% QG1 VAL 18 - HN VAL 70 11.10 +/- 0.76 0.005% * 0.3179% (0.67 0.02 0.02) = 0.000% HB3 LEU 104 - HN VAL 70 14.56 +/- 0.83 0.001% * 0.3179% (0.67 0.02 0.02) = 0.000% Distance limit 3.91 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 = 0.956, support = 3.89, residual support = 73.7: QG2 VAL 70 - HN VAL 70 3.66 +/- 0.10 100.000% *100.0000% (0.96 3.89 73.66) = 100.000% kept Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 862 (2.90, 6.66, 113.30 ppm): 3 chemical-shift based assignments, quality = 0.536, support = 2.99, residual support = 49.5: O HB2 ASN 69 - HD22 ASN 69 3.81 +/- 0.30 99.998% * 98.9701% (0.54 2.99 49.53) = 100.000% kept HB2 ASP- 76 - HD22 ASN 69 24.91 +/- 0.88 0.001% * 0.6927% (0.56 0.02 0.02) = 0.000% HB2 ASP- 78 - HD22 ASN 69 29.33 +/- 0.72 0.001% * 0.3372% (0.27 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 863 (0.86, 6.66, 113.30 ppm): 6 chemical-shift based assignments, quality = 0.558, support = 3.17, residual support = 20.1: QG1 VAL 70 - HD22 ASN 69 4.15 +/- 0.24 94.099% * 97.9538% (0.56 3.17 20.15) = 99.966% kept QD1 LEU 123 - HD22 ASN 69 7.27 +/- 0.76 4.316% * 0.5473% (0.50 0.02 0.02) = 0.026% QD1 LEU 71 - HD22 ASN 69 9.21 +/- 1.11 1.311% * 0.5473% (0.50 0.02 0.02) = 0.008% QG1 VAL 18 - HD22 ASN 69 15.00 +/- 0.76 0.047% * 0.5725% (0.52 0.02 0.02) = 0.000% HB3 LEU 63 - HD22 ASN 69 12.01 +/- 0.49 0.176% * 0.1462% (0.13 0.02 0.02) = 0.000% HB3 LEU 104 - HD22 ASN 69 14.94 +/- 0.96 0.050% * 0.2328% (0.21 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.01 A, kept. Peak 864 (4.99, 8.82, 114.58 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 2.61, residual support = 2.61: HA LEU 67 - HN ASN 69 5.01 +/- 0.08 100.000% *100.0000% (0.84 2.61 2.61) = 100.000% kept Distance limit 5.04 A violated in 0 structures by 0.02 A, kept. Peak 865 (3.74, 8.82, 114.58 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 5.31, residual support = 18.5: HD2 PRO 68 - HN ASN 69 2.78 +/- 0.07 99.988% * 99.2247% (0.61 5.31 18.47) = 100.000% kept HA ALA 61 - HN ASN 69 12.59 +/- 0.27 0.012% * 0.5440% (0.88 0.02 0.02) = 0.000% HD3 PRO 58 - HN ASN 69 19.30 +/- 0.13 0.001% * 0.2313% (0.38 0.02 0.02) = 0.000% Distance limit 4.88 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 = 0.98, support = 5.32, residual support = 18.5: HD3 PRO 68 - HN ASN 69 4.02 +/- 0.04 99.962% * 98.4053% (0.98 5.32 18.47) = 100.000% kept HB2 PHE 59 - HN ASN 69 15.48 +/- 0.26 0.031% * 0.2062% (0.55 0.02 0.02) = 0.000% QB PHE 55 - HN ASN 69 23.22 +/- 0.51 0.003% * 0.3486% (0.92 0.02 0.02) = 0.000% HB3 CYS 53 - HN ASN 69 24.17 +/- 0.69 0.002% * 0.3486% (0.92 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN ASN 69 27.19 +/- 1.91 0.001% * 0.3155% (0.84 0.02 0.02) = 0.000% HD3 PRO 93 - HN ASN 69 28.16 +/- 0.45 0.001% * 0.3758% (1.00 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 867 (2.86, 8.82, 114.58 ppm): 2 chemical-shift based assignments, quality = 0.749, support = 0.02, residual support = 0.02: QE LYS+ 66 - HN ASN 69 11.06 +/- 0.65 93.863% * 42.0676% (0.73 0.02 0.02) = 91.740% kept HB3 ASN 35 - HN ASN 69 17.62 +/- 0.78 6.137% * 57.9324% (1.00 0.02 0.02) = 8.260% kept Distance limit 4.19 A violated in 20 structures by 6.75 A, eliminated. Peak unassigned. Peak 868 (2.17, 8.82, 114.58 ppm): 3 chemical-shift based assignments, quality = 0.967, support = 0.0197, residual support = 0.0197: HB2 LYS+ 38 - HN ASN 69 11.43 +/- 0.71 97.699% * 51.2822% (0.98 0.02 0.02) = 98.634% kept HG3 GLU- 29 - HN ASN 69 21.91 +/- 0.69 2.057% * 31.7326% (0.61 0.02 0.02) = 1.285% HB2 GLN 90 - HN ASN 69 31.33 +/- 0.93 0.244% * 16.9852% (0.32 0.02 0.02) = 0.082% Distance limit 4.99 A violated in 20 structures by 6.43 A, eliminated. Peak unassigned. Peak 869 (2.03, 8.82, 114.58 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 4.02, residual support = 18.5: O HB3 PRO 68 - HN ASN 69 3.70 +/- 0.04 98.616% * 98.2661% (0.98 4.02 18.47) = 99.997% kept QB GLU- 15 - HN ASN 69 8.35 +/- 1.22 1.106% * 0.2430% (0.49 0.02 0.02) = 0.003% HB ILE 119 - HN ASN 69 10.95 +/- 0.31 0.150% * 0.1388% (0.28 0.02 0.02) = 0.000% HB2 GLN 17 - HN ASN 69 12.61 +/- 0.92 0.070% * 0.2430% (0.49 0.02 0.02) = 0.000% HG3 GLN 30 - HN ASN 69 15.90 +/- 0.48 0.016% * 0.3625% (0.73 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ASN 69 15.69 +/- 0.46 0.017% * 0.1874% (0.38 0.02 0.02) = 0.000% HB2 GLN 30 - HN ASN 69 15.35 +/- 1.02 0.021% * 0.1388% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ASN 69 23.29 +/- 0.52 0.002% * 0.3028% (0.61 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ASN 69 24.54 +/- 0.29 0.001% * 0.1177% (0.24 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 870 (1.88, 8.82, 114.58 ppm): 11 chemical-shift based assignments, quality = 0.757, support = 0.0194, residual support = 0.0194: HB3 LYS+ 38 - HN ASN 69 11.24 +/- 0.84 54.900% * 16.6729% (0.88 0.02 0.02) = 75.223% kept QB LYS+ 33 - HN ASN 69 13.62 +/- 0.86 17.607% * 6.1336% (0.32 0.02 0.02) = 8.875% kept HB3 GLN 30 - HN ASN 69 15.93 +/- 0.96 6.986% * 11.4591% (0.61 0.02 0.02) = 6.579% kept HB3 ASP- 105 - HN ASN 69 14.55 +/- 0.63 12.008% * 3.7389% (0.20 0.02 0.02) = 3.689% kept QB LYS+ 106 - HN ASN 69 18.25 +/- 0.53 3.044% * 11.4591% (0.61 0.02 0.02) = 2.867% kept HB ILE 56 - HN ASN 69 22.86 +/- 0.26 0.785% * 18.7986% (1.00 0.02 0.02) = 1.212% HB3 PRO 58 - HN ASN 69 17.80 +/- 0.18 3.563% * 3.1074% (0.16 0.02 0.02) = 0.910% QB LYS+ 81 - HN ASN 69 25.46 +/- 0.45 0.411% * 10.3169% (0.55 0.02 0.02) = 0.348% HB2 MET 92 - HN ASN 69 28.60 +/- 0.72 0.207% * 7.0907% (0.38 0.02 0.02) = 0.120% HG2 ARG+ 54 - HN ASN 69 26.06 +/- 0.78 0.366% * 3.1074% (0.16 0.02 0.02) = 0.093% HB3 GLN 90 - HN ASN 69 31.12 +/- 0.67 0.124% * 8.1156% (0.43 0.02 0.02) = 0.083% Distance limit 4.53 A violated in 20 structures by 5.70 A, eliminated. Peak unassigned. Peak 871 (0.87, 8.82, 114.58 ppm): 6 chemical-shift based assignments, quality = 0.487, support = 3.88, residual support = 20.1: QG1 VAL 70 - HN ASN 69 2.48 +/- 0.27 99.031% * 97.7423% (0.49 3.88 20.15) = 99.998% kept QD1 LEU 123 - HN ASN 69 5.92 +/- 0.61 0.804% * 0.2046% (0.20 0.02 0.02) = 0.002% HB3 LEU 63 - HN ASN 69 9.15 +/- 0.26 0.051% * 0.9544% (0.92 0.02 0.02) = 0.001% QD1 LEU 71 - HN ASN 69 8.43 +/- 0.73 0.107% * 0.2046% (0.20 0.02 0.02) = 0.000% QG1 VAL 18 - HN ASN 69 12.60 +/- 0.73 0.007% * 0.6896% (0.67 0.02 0.02) = 0.000% QG1 VAL 108 - HN ASN 69 21.58 +/- 0.60 0.000% * 0.2046% (0.20 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 872 (3.75, 7.34, 119.88 ppm): 2 chemical-shift based assignments, quality = 0.994, support = 3.7, residual support = 22.4: HD2 PRO 68 - HN LEU 67 4.95 +/- 0.02 89.531% * 99.5017% (1.00 3.71 22.46) = 99.941% kept HA ALA 61 - HN LEU 67 7.09 +/- 0.16 10.469% * 0.4983% (0.92 0.02 0.02) = 0.059% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 873 (3.34, 7.34, 119.88 ppm): 5 chemical-shift based assignments, quality = 0.546, support = 4.4, residual support = 22.5: HD3 PRO 68 - HN LEU 67 4.61 +/- 0.06 99.932% * 97.6640% (0.55 4.40 22.46) = 100.000% kept HB3 CYS 53 - HN LEU 67 18.98 +/- 0.69 0.021% * 0.7172% (0.88 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN LEU 67 20.99 +/- 1.96 0.014% * 0.7769% (0.96 0.02 0.02) = 0.000% QB PHE 55 - HN LEU 67 18.08 +/- 0.52 0.028% * 0.3491% (0.43 0.02 0.02) = 0.000% HD3 PRO 93 - HN LEU 67 24.11 +/- 0.47 0.005% * 0.4929% (0.61 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 874 (2.85, 7.34, 119.88 ppm): 3 chemical-shift based assignments, quality = 0.367, support = 1.18, residual support = 4.39: HA ALA 64 - HN LEU 67 3.15 +/- 0.10 97.658% * 26.4448% (0.38 0.98 4.12) = 93.825% kept QE LYS+ 66 - HN LEU 67 6.03 +/- 0.46 2.341% * 72.5961% (0.24 4.28 8.39) = 6.175% kept HB3 ASN 35 - HN LEU 67 21.78 +/- 0.66 0.001% * 0.9592% (0.67 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 875 (1.98, 7.34, 119.88 ppm): 6 chemical-shift based assignments, quality = 0.325, support = 4.55, residual support = 44.7: O HB2 LEU 67 - HN LEU 67 2.13 +/- 0.07 99.913% * 96.5281% (0.32 4.55 44.66) = 100.000% kept HG2 PRO 68 - HN LEU 67 7.03 +/- 0.01 0.079% * 0.4904% (0.38 0.02 22.46) = 0.000% HB2 LEU 115 - HN LEU 67 13.09 +/- 1.26 0.003% * 1.1532% (0.88 0.02 0.02) = 0.000% HG3 PRO 58 - HN LEU 67 14.07 +/- 0.18 0.001% * 1.2063% (0.92 0.02 0.02) = 0.000% HB ILE 19 - HN LEU 67 12.15 +/- 0.52 0.003% * 0.3633% (0.28 0.02 0.02) = 0.000% QB GLU- 114 - HN LEU 67 15.55 +/- 0.46 0.001% * 0.2586% (0.20 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 876 (1.82, 7.34, 119.88 ppm): 7 chemical-shift based assignments, quality = 0.87, support = 4.01, residual support = 8.08: QB LYS+ 66 - HN LEU 67 3.23 +/- 0.27 86.936% * 78.1447% (0.88 4.10 8.39) = 96.231% kept QB LYS+ 65 - HN LEU 67 4.57 +/- 0.18 12.991% * 20.4834% (0.55 1.74 0.02) = 3.769% kept HB2 LEU 71 - HN LEU 67 11.12 +/- 0.34 0.058% * 0.2103% (0.49 0.02 0.02) = 0.000% HB VAL 41 - HN LEU 67 14.86 +/- 0.45 0.010% * 0.2621% (0.61 0.02 0.02) = 0.000% QB LYS+ 102 - HN LEU 67 19.97 +/- 0.89 0.002% * 0.3138% (0.73 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 67 18.38 +/- 0.46 0.003% * 0.1622% (0.38 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 67 22.34 +/- 1.03 0.001% * 0.4236% (0.98 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 877 (1.46, 7.34, 119.88 ppm): 8 chemical-shift based assignments, quality = 0.995, support = 4.7, residual support = 44.7: HG LEU 67 - HN LEU 67 3.71 +/- 0.16 98.853% * 98.4028% (1.00 4.70 44.66) = 99.998% kept QB ALA 120 - HN LEU 67 8.85 +/- 0.57 0.574% * 0.1808% (0.43 0.02 0.02) = 0.001% HG LEU 40 - HN LEU 67 10.82 +/- 0.61 0.177% * 0.4125% (0.98 0.02 0.02) = 0.001% HB3 LEU 115 - HN LEU 67 12.49 +/- 0.68 0.073% * 0.4125% (0.98 0.02 0.02) = 0.000% HB3 LEU 40 - HN LEU 67 10.56 +/- 0.96 0.223% * 0.0692% (0.16 0.02 0.02) = 0.000% HG LEU 115 - HN LEU 67 13.71 +/- 1.10 0.046% * 0.1808% (0.43 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 67 13.38 +/- 0.72 0.050% * 0.1366% (0.32 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 67 23.14 +/- 0.90 0.002% * 0.2048% (0.49 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.07 A, kept. Peak 878 (0.96, 7.34, 119.88 ppm): 4 chemical-shift based assignments, quality = 0.921, support = 0.02, residual support = 0.02: QG2 ILE 119 - HN LEU 67 5.19 +/- 0.45 94.051% * 30.0006% (0.92 0.02 0.02) = 94.281% kept QD2 LEU 71 - HN LEU 67 8.77 +/- 0.60 5.529% * 30.0006% (0.92 0.02 0.02) = 5.543% kept QD1 ILE 103 - HN LEU 67 17.00 +/- 0.46 0.083% * 32.3372% (1.00 0.02 0.02) = 0.090% HG3 LYS+ 74 - HN LEU 67 14.18 +/- 1.37 0.337% * 7.6616% (0.24 0.02 0.02) = 0.086% Distance limit 4.31 A violated in 19 structures by 0.82 A, eliminated. Peak unassigned. Peak 879 (3.95, 7.27, 117.25 ppm): 9 chemical-shift based assignments, quality = 0.325, support = 5.88, residual support = 27.1: O HA LYS+ 65 - HN LYS+ 66 3.55 +/- 0.02 97.558% * 94.6688% (0.32 5.88 27.15) = 99.987% kept HA2 GLY 16 - HN LYS+ 66 6.97 +/- 0.61 2.094% * 0.4262% (0.43 0.02 0.02) = 0.010% HA ALA 120 - HN LYS+ 66 9.63 +/- 0.59 0.266% * 0.9160% (0.92 0.02 0.02) = 0.003% HA LYS+ 121 - HN LYS+ 66 14.09 +/- 0.52 0.026% * 0.7767% (0.78 0.02 0.02) = 0.000% QB SER 117 - HN LYS+ 66 12.60 +/- 0.43 0.050% * 0.2759% (0.28 0.02 0.02) = 0.000% HB THR 94 - HN LYS+ 66 21.05 +/- 0.28 0.002% * 0.8757% (0.88 0.02 0.02) = 0.000% QB SER 48 - HN LYS+ 66 23.58 +/- 0.50 0.001% * 0.9726% (0.98 0.02 0.02) = 0.000% HA2 GLY 51 - HN LYS+ 66 22.71 +/- 0.50 0.001% * 0.6618% (0.67 0.02 0.02) = 0.000% QB SER 85 - HN LYS+ 66 25.26 +/- 0.33 0.001% * 0.4262% (0.43 0.02 0.02) = 0.000% Distance limit 4.37 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 = 0.98, support = 1.62, residual support = 5.25: HA LEU 63 - HN LYS+ 66 2.86 +/- 0.09 99.999% * 99.2583% (0.98 1.62 5.25) = 100.000% kept HB2 HIS 22 - HN LYS+ 66 23.01 +/- 0.36 0.000% * 0.5364% (0.43 0.02 0.02) = 0.000% HA2 GLY 101 - HN LYS+ 66 22.98 +/- 0.40 0.000% * 0.2054% (0.16 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 881 (2.85, 7.27, 117.25 ppm): 2 chemical-shift based assignments, quality = 0.882, support = 3.83, residual support = 6.95: HA ALA 64 - HN LYS+ 66 4.18 +/- 0.11 99.997% * 99.8829% (0.88 3.83 6.95) = 100.000% kept HB3 ASN 35 - HN LYS+ 66 23.67 +/- 0.65 0.003% * 0.1171% (0.20 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 882 (1.81, 7.27, 117.25 ppm): 7 chemical-shift based assignments, quality = 0.615, support = 5.32, residual support = 76.2: O QB LYS+ 66 - HN LYS+ 66 2.24 +/- 0.09 83.445% * 23.0138% (0.38 4.81 108.38) = 60.406% kept QB LYS+ 65 - HN LYS+ 66 2.95 +/- 0.09 16.522% * 76.1867% (0.98 6.09 27.15) = 39.594% kept HB3 GLN 17 - HN LYS+ 66 8.61 +/- 0.68 0.030% * 0.0601% (0.24 0.02 0.02) = 0.000% HB2 LEU 71 - HN LYS+ 66 12.90 +/- 0.32 0.002% * 0.2439% (0.96 0.02 0.02) = 0.000% QB LYS+ 102 - HN LYS+ 66 21.22 +/- 0.78 0.000% * 0.2538% (1.00 0.02 0.02) = 0.000% HB VAL 41 - HN LYS+ 66 16.31 +/- 0.39 0.001% * 0.0420% (0.16 0.02 0.02) = 0.000% HG2 PRO 93 - HN LYS+ 66 21.70 +/- 1.07 0.000% * 0.1997% (0.78 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 883 (1.47, 7.27, 117.25 ppm): 6 chemical-shift based assignments, quality = 0.718, support = 0.0194, residual support = 7.56: HG LEU 67 - HN LYS+ 66 5.61 +/- 0.29 90.961% * 17.0016% (0.73 0.02 8.39) = 90.034% kept QB ALA 120 - HN LYS+ 66 9.09 +/- 0.49 5.495% * 21.6133% (0.92 0.02 0.02) = 6.914% kept HB3 LEU 115 - HN LYS+ 66 11.75 +/- 0.55 1.159% * 12.7855% (0.55 0.02 0.02) = 0.863% HG LEU 115 - HN LYS+ 66 13.15 +/- 1.09 0.663% * 21.6133% (0.92 0.02 0.02) = 0.835% HB3 LEU 40 - HN LYS+ 66 12.39 +/- 0.99 0.891% * 14.2009% (0.61 0.02 0.02) = 0.736% HG LEU 40 - HN LYS+ 66 12.49 +/- 0.62 0.831% * 12.7855% (0.55 0.02 0.02) = 0.618% Distance limit 3.69 A violated in 20 structures by 1.87 A, eliminated. Peak unassigned. Peak 884 (0.40, 7.27, 117.25 ppm): 1 chemical-shift based assignment, quality = 0.882, support = 3.12, residual support = 6.95: QB ALA 64 - HN LYS+ 66 4.56 +/- 0.07 100.000% *100.0000% (0.88 3.12 6.95) = 100.000% kept Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 885 (3.96, 6.90, 114.80 ppm): 8 chemical-shift based assignments, quality = 0.577, support = 4.83, residual support = 136.3: O HA LYS+ 65 - HN LYS+ 65 2.87 +/- 0.01 99.029% * 97.9974% (0.58 4.83 136.27) = 99.996% kept HA2 GLY 16 - HN LYS+ 65 6.68 +/- 0.78 0.932% * 0.4480% (0.64 0.02 0.02) = 0.004% HA ALA 120 - HN LYS+ 65 11.02 +/- 0.54 0.032% * 0.4283% (0.61 0.02 0.02) = 0.000% HA LYS+ 121 - HN LYS+ 65 15.22 +/- 0.43 0.004% * 0.1349% (0.19 0.02 0.02) = 0.000% HB THR 94 - HN LYS+ 65 19.73 +/- 0.35 0.001% * 0.1822% (0.26 0.02 0.02) = 0.000% QB SER 48 - HN LYS+ 65 21.76 +/- 0.58 0.001% * 0.2650% (0.38 0.02 0.02) = 0.000% QB SER 85 - HN LYS+ 65 23.83 +/- 0.43 0.000% * 0.4480% (0.64 0.02 0.02) = 0.000% HA2 GLY 51 - HN LYS+ 65 20.87 +/- 0.56 0.001% * 0.0961% (0.14 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 886 (2.85, 6.90, 114.80 ppm): 2 chemical-shift based assignments, quality = 0.61, support = 3.89, residual support = 19.5: O HA ALA 64 - HN LYS+ 65 3.53 +/- 0.01 99.999% * 99.8849% (0.61 3.89 19.53) = 100.000% kept HB3 ASN 35 - HN LYS+ 65 23.25 +/- 0.66 0.001% * 0.1151% (0.14 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 887 (1.82, 6.90, 114.80 ppm): 7 chemical-shift based assignments, quality = 0.377, support = 5.55, residual support = 136.3: O QB LYS+ 65 - HN LYS+ 65 2.15 +/- 0.06 98.373% * 97.3942% (0.38 5.55 136.27) = 99.990% kept QB LYS+ 66 - HN LYS+ 65 4.28 +/- 0.14 1.623% * 0.5668% (0.61 0.02 27.15) = 0.010% HB2 LEU 71 - HN LYS+ 65 12.31 +/- 0.34 0.003% * 0.3126% (0.34 0.02 0.02) = 0.000% HB VAL 41 - HN LYS+ 65 15.50 +/- 0.46 0.001% * 0.3895% (0.42 0.02 0.02) = 0.000% HG2 PRO 93 - HN LYS+ 65 20.21 +/- 1.20 0.000% * 0.6295% (0.68 0.02 0.02) = 0.000% QB LYS+ 102 - HN LYS+ 65 20.92 +/- 0.71 0.000% * 0.4663% (0.50 0.02 0.02) = 0.000% HG12 ILE 103 - HN LYS+ 65 18.75 +/- 0.37 0.000% * 0.2410% (0.26 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 888 (1.48, 6.90, 114.80 ppm): 5 chemical-shift based assignments, quality = 0.246, support = 0.0198, residual support = 0.0198: HG LEU 67 - HN LYS+ 65 5.80 +/- 0.23 93.180% * 7.3817% (0.16 0.02 0.02) = 80.709% kept QB ALA 120 - HN LYS+ 65 10.23 +/- 0.45 3.293% * 27.6329% (0.61 0.02 0.02) = 10.677% kept HB3 LEU 40 - HN LYS+ 65 12.44 +/- 1.13 1.073% * 31.1560% (0.69 0.02 0.02) = 3.923% kept HG LEU 115 - HN LYS+ 65 12.37 +/- 1.09 1.156% * 27.6329% (0.61 0.02 0.02) = 3.747% kept HB2 LYS+ 74 - HN LYS+ 65 12.00 +/- 0.69 1.299% * 6.1966% (0.14 0.02 0.02) = 0.944% Distance limit 4.06 A violated in 20 structures by 1.69 A, eliminated. Peak unassigned. Peak 890 (1.35, 6.90, 114.80 ppm): 9 chemical-shift based assignments, quality = 0.331, support = 0.0197, residual support = 1.4: HB2 LEU 63 - HN LYS+ 65 4.79 +/- 0.07 99.020% * 8.5149% (0.34 0.02 1.43) = 98.519% kept HB3 ASP- 44 - HN LYS+ 65 11.60 +/- 0.51 0.515% * 11.6676% (0.46 0.02 0.02) = 0.702% QB ALA 124 - HN LYS+ 65 12.76 +/- 0.59 0.294% * 15.4377% (0.61 0.02 0.02) = 0.530% HG LEU 98 - HN LYS+ 65 17.36 +/- 1.19 0.049% * 17.1468% (0.68 0.02 0.02) = 0.097% QB ALA 84 - HN LYS+ 65 18.64 +/- 0.65 0.030% * 17.4059% (0.69 0.02 0.02) = 0.060% HB3 PRO 93 - HN LYS+ 65 18.71 +/- 0.66 0.029% * 17.1468% (0.68 0.02 0.02) = 0.058% HB3 LEU 80 - HN LYS+ 65 18.82 +/- 0.44 0.027% * 5.6792% (0.22 0.02 0.02) = 0.018% HG3 LYS+ 106 - HN LYS+ 65 19.40 +/- 0.34 0.023% * 4.1240% (0.16 0.02 0.02) = 0.011% HB2 LEU 31 - HN LYS+ 65 21.04 +/- 0.49 0.014% * 2.8772% (0.11 0.02 0.02) = 0.005% Distance limit 4.41 A violated in 16 structures by 0.38 A, eliminated. Peak unassigned. Peak 891 (0.40, 6.90, 114.80 ppm): 1 chemical-shift based assignment, quality = 0.61, support = 3.89, residual support = 19.5: QB ALA 64 - HN LYS+ 65 2.91 +/- 0.04 100.000% *100.0000% (0.61 3.89 19.53) = 100.000% kept Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 892 (3.74, 6.46, 118.53 ppm): 3 chemical-shift based assignments, quality = 0.882, support = 0.75, residual support = 5.0: HA ALA 61 - HN ALA 64 3.58 +/- 0.15 98.727% * 97.1186% (0.88 0.75 5.00) = 99.978% kept HD2 PRO 68 - HN ALA 64 7.76 +/- 0.27 1.005% * 1.7800% (0.61 0.02 0.02) = 0.019% HD3 PRO 58 - HN ALA 64 9.62 +/- 0.10 0.269% * 1.1014% (0.38 0.02 0.02) = 0.003% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 893 (2.85, 6.46, 118.53 ppm): 2 chemical-shift based assignments, quality = 0.882, support = 4.24, residual support = 21.0: O HA ALA 64 - HN ALA 64 2.72 +/- 0.01 100.000% * 99.8943% (0.88 4.24 20.95) = 100.000% kept HB3 ASN 35 - HN ALA 64 21.50 +/- 0.63 0.000% * 0.1057% (0.20 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 894 (1.80, 6.46, 118.53 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 4.87, residual support = 19.5: QB LYS+ 65 - HN ALA 64 4.59 +/- 0.08 96.724% * 98.7655% (0.84 4.87 19.53) = 99.988% kept HB3 GLN 17 - HN ALA 64 8.41 +/- 0.55 2.791% * 0.3240% (0.67 0.02 2.45) = 0.009% HB2 LEU 71 - HN ALA 64 11.34 +/- 0.28 0.434% * 0.4287% (0.88 0.02 0.02) = 0.002% QB LYS+ 102 - HN ALA 64 18.66 +/- 0.65 0.022% * 0.3240% (0.67 0.02 0.02) = 0.000% HG2 PRO 93 - HN ALA 64 18.13 +/- 1.08 0.028% * 0.1577% (0.32 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 895 (1.35, 6.46, 118.53 ppm): 9 chemical-shift based assignments, quality = 0.487, support = 6.82, residual support = 53.4: HB2 LEU 63 - HN ALA 64 2.70 +/- 0.13 99.902% * 96.9449% (0.49 6.82 53.45) = 100.000% kept HB3 ASP- 44 - HN ALA 64 9.16 +/- 0.54 0.072% * 0.3896% (0.67 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 64 12.18 +/- 0.53 0.013% * 0.5155% (0.88 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 64 14.76 +/- 1.17 0.004% * 0.5726% (0.98 0.02 0.02) = 0.000% QB ALA 84 - HN ALA 64 16.63 +/- 0.64 0.002% * 0.5813% (1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 64 16.58 +/- 0.57 0.002% * 0.5726% (0.98 0.02 0.02) = 0.000% HB3 LEU 80 - HN ALA 64 16.80 +/- 0.31 0.002% * 0.1897% (0.32 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 64 16.69 +/- 0.37 0.002% * 0.1377% (0.24 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 64 19.02 +/- 0.43 0.001% * 0.0961% (0.16 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 896 (1.05, 6.46, 118.53 ppm): 4 chemical-shift based assignments, quality = 0.236, support = 6.78, residual support = 53.4: HG LEU 63 - HN ALA 64 4.82 +/- 0.11 98.673% * 98.3708% (0.24 6.78 53.45) = 99.988% kept HG3 LYS+ 112 - HN ALA 64 10.20 +/- 0.20 1.115% * 1.0275% (0.84 0.02 0.02) = 0.012% QG2 VAL 108 - HN ALA 64 15.55 +/- 0.53 0.091% * 0.3994% (0.32 0.02 0.02) = 0.000% HB2 LEU 104 - HN ALA 64 14.83 +/- 0.61 0.121% * 0.2023% (0.16 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 897 (0.88, 6.46, 118.53 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 6.66, residual support = 53.4: HB3 LEU 63 - HN ALA 64 3.34 +/- 0.15 98.118% * 99.7267% (0.92 6.66 53.45) = 99.999% kept QG1 VAL 18 - HN ALA 64 6.58 +/- 0.56 1.874% * 0.0765% (0.24 0.02 10.80) = 0.001% QG1 VAL 108 - HN ALA 64 16.29 +/- 0.54 0.008% * 0.1968% (0.61 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 898 (0.57, 6.46, 118.53 ppm): 6 chemical-shift based assignments, quality = 0.72, support = 5.92, residual support = 53.4: QD2 LEU 63 - HN ALA 64 4.76 +/- 0.20 34.643% * 74.4418% (1.00 5.45 53.45) = 61.158% kept QD1 LEU 63 - HN ALA 64 4.29 +/- 0.20 64.685% * 25.3196% (0.28 6.67 53.45) = 38.840% kept QG2 VAL 41 - HN ALA 64 11.02 +/- 0.38 0.224% * 0.0887% (0.32 0.02 0.02) = 0.000% QD1 LEU 73 - HN ALA 64 10.76 +/- 0.27 0.256% * 0.0760% (0.28 0.02 1.22) = 0.000% QD2 LEU 98 - HN ALA 64 12.92 +/- 1.13 0.097% * 0.0370% (0.14 0.02 0.02) = 0.000% QD1 LEU 80 - HN ALA 64 12.74 +/- 0.44 0.096% * 0.0370% (0.14 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 899 (0.40, 6.46, 118.53 ppm): 1 chemical-shift based assignment, quality = 0.882, support = 4.24, residual support = 21.0: O QB ALA 64 - HN ALA 64 2.14 +/- 0.03 100.000% *100.0000% (0.88 4.24 20.95) = 100.000% kept Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 900 (4.22, 7.59, 120.97 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 5.21, residual support = 36.4: O HA ASP- 62 - HN LEU 63 3.63 +/- 0.01 99.995% * 99.6923% (0.92 5.21 36.40) = 100.000% kept HB THR 26 - HN LEU 63 20.01 +/- 0.25 0.004% * 0.2516% (0.61 0.02 0.02) = 0.000% HA SER 82 - HN LEU 63 24.62 +/- 0.36 0.001% * 0.0561% (0.14 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 901 (3.93, 7.59, 120.97 ppm): 6 chemical-shift based assignments, quality = 0.43, support = 0.75, residual support = 2.25: HA PHE 60 - HN LEU 63 3.60 +/- 0.14 99.754% * 84.7398% (0.43 0.75 2.25) = 99.987% kept QB SER 117 - HN LEU 63 10.33 +/- 0.29 0.188% * 5.1564% (0.98 0.02 0.02) = 0.011% HA LYS+ 121 - HN LEU 63 13.42 +/- 0.39 0.039% * 2.8727% (0.55 0.02 0.02) = 0.001% HB THR 94 - HN LEU 63 16.79 +/- 0.29 0.010% * 2.2597% (0.43 0.02 0.02) = 0.000% HA2 GLY 51 - HN LEU 63 18.66 +/- 0.47 0.005% * 3.5087% (0.67 0.02 0.02) = 0.000% QB SER 48 - HN LEU 63 19.94 +/- 0.44 0.004% * 1.4626% (0.28 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 902 (3.51, 7.59, 120.97 ppm): 2 chemical-shift based assignments, quality = 0.546, support = 7.01, residual support = 234.7: O HA LEU 63 - HN LEU 63 2.86 +/- 0.01 99.999% * 99.6839% (0.55 7.01 234.71) = 100.000% kept HA2 GLY 101 - HN LEU 63 21.79 +/- 0.40 0.001% * 0.3161% (0.61 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 903 (2.65, 7.59, 120.97 ppm): 2 chemical-shift based assignments, quality = 0.956, support = 5.21, residual support = 36.4: HB2 ASP- 62 - HN LEU 63 2.94 +/- 0.45 99.996% * 99.9340% (0.96 5.21 36.40) = 100.000% kept HB2 PRO 52 - HN LEU 63 16.62 +/- 1.16 0.004% * 0.0660% (0.16 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 904 (2.45, 7.59, 120.97 ppm): 4 chemical-shift based assignments, quality = 0.882, support = 5.21, residual support = 36.4: HB3 ASP- 62 - HN LEU 63 3.00 +/- 0.30 99.993% * 99.3084% (0.88 5.21 36.40) = 100.000% kept HG3 MET 96 - HN LEU 63 15.74 +/- 0.29 0.006% * 0.3610% (0.84 0.02 0.02) = 0.000% HG2 GLU- 36 - HN LEU 63 23.97 +/- 1.55 0.000% * 0.2104% (0.49 0.02 0.02) = 0.000% HB3 ASP- 86 - HN LEU 63 22.41 +/- 0.63 0.001% * 0.1202% (0.28 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 905 (1.35, 7.59, 120.97 ppm): 9 chemical-shift based assignments, quality = 0.487, support = 7.65, residual support = 234.7: O HB2 LEU 63 - HN LEU 63 2.19 +/- 0.06 99.975% * 97.2684% (0.49 7.65 234.71) = 100.000% kept HB3 ASP- 44 - HN LEU 63 9.18 +/- 0.47 0.020% * 0.3484% (0.67 0.02 0.02) = 0.000% QB ALA 124 - HN LEU 63 12.97 +/- 0.47 0.002% * 0.4609% (0.88 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 63 15.88 +/- 1.12 0.001% * 0.5120% (0.98 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 63 15.77 +/- 0.53 0.001% * 0.5120% (0.98 0.02 0.02) = 0.000% QB ALA 84 - HN LEU 63 17.10 +/- 0.63 0.000% * 0.5197% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 63 16.68 +/- 0.24 0.001% * 0.1231% (0.24 0.02 0.02) = 0.000% HB3 LEU 80 - HN LEU 63 17.76 +/- 0.29 0.000% * 0.1696% (0.32 0.02 0.02) = 0.000% HB2 LEU 31 - HN LEU 63 20.89 +/- 0.40 0.000% * 0.0859% (0.16 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 906 (1.07, 7.59, 120.97 ppm): 3 chemical-shift based assignments, quality = 0.995, support = 7.04, residual support = 234.7: HG LEU 63 - HN LEU 63 3.27 +/- 0.28 99.484% * 99.5896% (1.00 7.04 234.71) = 99.999% kept HG3 LYS+ 112 - HN LEU 63 8.00 +/- 0.18 0.513% * 0.1385% (0.49 0.02 0.02) = 0.001% QG2 VAL 24 - HN LEU 63 19.01 +/- 0.73 0.003% * 0.2720% (0.96 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 1 structures by 0.02 A, kept. Peak 907 (0.88, 7.59, 120.97 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 7.11, residual support = 234.7: O HB3 LEU 63 - HN LEU 63 3.47 +/- 0.04 99.036% * 99.7439% (0.92 7.11 234.71) = 99.999% kept QG1 VAL 18 - HN LEU 63 7.62 +/- 0.51 0.951% * 0.0717% (0.24 0.02 0.02) = 0.001% QG1 VAL 108 - HN LEU 63 15.40 +/- 0.48 0.013% * 0.1844% (0.61 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 908 (0.58, 7.59, 120.97 ppm): 5 chemical-shift based assignments, quality = 0.765, support = 6.53, residual support = 234.7: QD1 LEU 63 - HN LEU 63 2.92 +/- 0.52 84.241% * 50.0437% (0.78 6.37 234.71) = 84.713% kept QD2 LEU 63 - HN LEU 63 4.09 +/- 0.50 15.308% * 49.6958% (0.67 7.42 234.71) = 15.287% kept QD2 LEU 115 - HN LEU 63 7.35 +/- 0.55 0.431% * 0.0559% (0.28 0.02 0.11) = 0.000% QD1 LEU 73 - HN LEU 63 12.50 +/- 0.28 0.016% * 0.1572% (0.78 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 63 15.25 +/- 0.32 0.005% * 0.0474% (0.24 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 909 (2.65, 7.86, 120.86 ppm): 2 chemical-shift based assignments, quality = 0.824, support = 3.84, residual support = 41.0: O HB2 ASP- 62 - HN ASP- 62 3.05 +/- 0.24 99.992% * 99.9104% (0.82 3.84 41.03) = 100.000% kept HB2 PRO 52 - HN ASP- 62 15.11 +/- 1.04 0.008% * 0.0896% (0.14 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 910 (2.45, 7.86, 120.86 ppm): 4 chemical-shift based assignments, quality = 0.761, support = 3.84, residual support = 41.0: O HB3 ASP- 62 - HN ASP- 62 2.10 +/- 0.11 99.999% * 99.0643% (0.76 3.84 41.03) = 100.000% kept HG3 MET 96 - HN ASP- 62 16.27 +/- 0.34 0.000% * 0.4885% (0.72 0.02 0.02) = 0.000% HB3 ASP- 86 - HN ASP- 62 22.66 +/- 0.66 0.000% * 0.1626% (0.24 0.02 0.02) = 0.000% HG2 GLU- 36 - HN ASP- 62 25.24 +/- 1.64 0.000% * 0.2847% (0.42 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 911 (1.84, 7.86, 120.86 ppm): 8 chemical-shift based assignments, quality = 0.603, support = 0.0189, residual support = 0.0189: HG LEU 123 - HN ASP- 62 11.30 +/- 0.89 41.422% * 23.5739% (0.76 0.02 0.02) = 63.754% kept HG2 ARG+ 54 - HN ASP- 62 12.50 +/- 0.79 23.060% * 7.4271% (0.24 0.02 0.02) = 11.182% kept HG3 PRO 68 - HN ASP- 62 13.45 +/- 0.52 14.246% * 10.0256% (0.32 0.02 0.02) = 9.325% kept HB3 PRO 52 - HN ASP- 62 16.24 +/- 0.50 4.644% * 23.5739% (0.76 0.02 0.02) = 7.148% kept HB3 ASP- 105 - HN ASP- 62 14.93 +/- 0.32 7.609% * 6.2974% (0.20 0.02 0.02) = 3.129% kept HB VAL 41 - HN ASP- 62 15.93 +/- 0.34 5.137% * 7.4271% (0.24 0.02 0.02) = 2.491% HG12 ILE 103 - HN ASP- 62 17.67 +/- 0.44 2.731% * 13.0025% (0.42 0.02 0.02) = 2.318% HB ILE 103 - HN ASP- 62 20.40 +/- 0.37 1.152% * 8.6724% (0.28 0.02 0.02) = 0.652% Distance limit 4.70 A violated in 20 structures by 5.13 A, eliminated. Peak unassigned. Peak 912 (1.42, 7.86, 120.86 ppm): 9 chemical-shift based assignments, quality = 0.72, support = 2.79, residual support = 8.35: QB ALA 61 - HN ASP- 62 2.91 +/- 0.10 99.400% * 96.0654% (0.72 2.79 8.35) = 99.998% kept QG LYS+ 66 - HN ASP- 62 7.65 +/- 0.88 0.435% * 0.2678% (0.28 0.02 0.02) = 0.001% HB3 LEU 67 - HN ASP- 62 9.65 +/- 0.32 0.077% * 0.5004% (0.52 0.02 0.02) = 0.000% HG12 ILE 19 - HN ASP- 62 11.63 +/- 0.63 0.026% * 0.8086% (0.84 0.02 0.02) = 0.000% QB ALA 110 - HN ASP- 62 12.07 +/- 0.41 0.020% * 0.8249% (0.86 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ASP- 62 11.23 +/- 0.67 0.033% * 0.1633% (0.17 0.02 0.02) = 0.000% HG LEU 80 - HN ASP- 62 16.56 +/- 1.26 0.003% * 0.8208% (0.86 0.02 0.02) = 0.000% HB2 LEU 80 - HN ASP- 62 17.44 +/- 0.38 0.002% * 0.3544% (0.37 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ASP- 62 16.80 +/- 0.37 0.003% * 0.1945% (0.20 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 913 (1.82, 7.59, 120.97 ppm): 7 chemical-shift based assignments, quality = 0.679, support = 1.65, residual support = 2.93: QB LYS+ 65 - HN LEU 63 4.72 +/- 0.16 60.702% * 48.1860% (0.55 1.93 1.43) = 60.483% kept QB LYS+ 66 - HN LEU 63 5.09 +/- 0.22 39.066% * 48.9153% (0.88 1.21 5.25) = 39.514% kept HB2 LEU 71 - HN LEU 63 13.77 +/- 0.22 0.098% * 0.4444% (0.49 0.02 0.02) = 0.001% HB VAL 41 - HN LEU 63 14.94 +/- 0.33 0.061% * 0.5538% (0.61 0.02 0.02) = 0.001% HG2 PRO 93 - HN LEU 63 17.10 +/- 1.03 0.029% * 0.8949% (0.98 0.02 0.02) = 0.001% HG12 ILE 103 - HN LEU 63 16.69 +/- 0.38 0.032% * 0.3427% (0.38 0.02 0.02) = 0.000% QB LYS+ 102 - HN LEU 63 19.53 +/- 0.53 0.012% * 0.6630% (0.73 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 914 (3.93, 7.72, 117.18 ppm): 6 chemical-shift based assignments, quality = 0.43, support = 4.75, residual support = 35.1: O HA PHE 60 - HN ALA 61 3.62 +/- 0.02 99.882% * 97.2341% (0.43 4.75 35.15) = 99.999% kept QB SER 117 - HN ALA 61 12.56 +/- 0.28 0.058% * 0.9346% (0.98 0.02 0.02) = 0.001% HA2 GLY 51 - HN ALA 61 15.42 +/- 0.48 0.017% * 0.6360% (0.67 0.02 0.02) = 0.000% HB THR 94 - HN ALA 61 14.90 +/- 0.50 0.021% * 0.4096% (0.43 0.02 0.02) = 0.000% HA LYS+ 121 - HN ALA 61 16.49 +/- 0.43 0.011% * 0.5207% (0.55 0.02 0.02) = 0.000% QB SER 48 - HN ALA 61 16.68 +/- 0.51 0.011% * 0.2651% (0.28 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 915 (3.74, 7.72, 117.18 ppm): 3 chemical-shift based assignments, quality = 0.882, support = 2.67, residual support = 14.9: O HA ALA 61 - HN ALA 61 2.85 +/- 0.01 99.026% * 99.1722% (0.88 2.67 14.91) = 99.997% kept HD3 PRO 58 - HN ALA 61 6.20 +/- 0.17 0.958% * 0.3164% (0.38 0.02 0.02) = 0.003% HD2 PRO 68 - HN ALA 61 12.19 +/- 0.33 0.017% * 0.5114% (0.61 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 916 (3.41, 7.72, 117.18 ppm): 2 chemical-shift based assignments, quality = 0.667, support = 4.72, residual support = 35.1: HB2 PHE 60 - HN ALA 61 3.03 +/- 0.41 99.998% * 99.5052% (0.67 4.72 35.15) = 100.000% kept HB2 TRP 87 - HN ALA 61 19.22 +/- 0.47 0.002% * 0.4948% (0.78 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 917 (2.97, 7.72, 117.18 ppm): 2 chemical-shift based assignments, quality = 0.956, support = 4.75, residual support = 35.1: HB3 PHE 60 - HN ALA 61 3.10 +/- 0.90 99.987% * 99.6811% (0.96 4.75 35.15) = 100.000% kept QE LYS+ 106 - HN ALA 61 16.36 +/- 0.64 0.013% * 0.3189% (0.73 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 918 (1.44, 7.72, 117.18 ppm): 10 chemical-shift based assignments, quality = 0.487, support = 3.91, residual support = 14.9: O QB ALA 61 - HN ALA 61 2.10 +/- 0.06 99.926% * 95.1754% (0.49 3.91 14.91) = 100.000% kept QG LYS+ 66 - HN ALA 61 9.52 +/- 0.85 0.015% * 0.9558% (0.96 0.02 0.02) = 0.000% HB3 LEU 115 - HN ALA 61 8.38 +/- 0.55 0.028% * 0.3246% (0.32 0.02 0.02) = 0.000% HB3 LEU 67 - HN ALA 61 10.14 +/- 0.43 0.008% * 0.7260% (0.73 0.02 0.02) = 0.000% HG LEU 73 - HN ALA 61 11.81 +/- 0.66 0.003% * 0.9800% (0.98 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 61 9.57 +/- 0.87 0.013% * 0.1979% (0.20 0.02 0.02) = 0.000% QB ALA 110 - HN ALA 61 11.79 +/- 0.52 0.003% * 0.1979% (0.20 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 61 13.19 +/- 0.91 0.002% * 0.3246% (0.32 0.02 0.02) = 0.000% HG LEU 80 - HN ALA 61 14.22 +/- 1.27 0.001% * 0.2357% (0.24 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 61 22.93 +/- 1.00 0.000% * 0.8823% (0.88 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 920 (3.72, 7.25, 119.50 ppm): 2 chemical-shift based assignments, quality = 0.738, support = 4.96, residual support = 30.9: HD3 PRO 58 - HN PHE 59 2.34 +/- 0.03 99.998% * 99.6124% (0.74 4.96 30.90) = 100.000% kept HA VAL 75 - HN PHE 59 13.80 +/- 0.35 0.002% * 0.3876% (0.71 0.02 0.02) = 0.000% Distance limit 3.98 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 = 0.756, support = 4.08, residual support = 47.3: O HB2 PHE 59 - HN PHE 59 3.27 +/- 0.05 99.132% * 98.4508% (0.76 4.08 47.28) = 99.997% kept QB PHE 55 - HN PHE 59 8.19 +/- 0.46 0.431% * 0.4346% (0.68 0.02 0.02) = 0.002% HB3 CYS 53 - HN PHE 59 8.87 +/- 0.58 0.273% * 0.2116% (0.33 0.02 0.02) = 0.001% HD2 ARG+ 54 - HN PHE 59 10.99 +/- 1.51 0.131% * 0.1599% (0.25 0.02 0.02) = 0.000% HD3 PRO 68 - HN PHE 59 14.02 +/- 0.48 0.016% * 0.3855% (0.60 0.02 0.02) = 0.000% HD3 PRO 93 - HN PHE 59 14.09 +/- 0.57 0.016% * 0.3576% (0.56 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 922 (3.17, 7.25, 119.50 ppm): 1 chemical-shift based assignment, quality = 0.56, support = 4.68, residual support = 47.3: O HB3 PHE 59 - HN PHE 59 1.94 +/- 0.03 100.000% *100.0000% (0.56 4.68 47.28) = 100.000% kept Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 923 (2.38, 7.25, 119.50 ppm): 5 chemical-shift based assignments, quality = 0.502, support = 0.0195, residual support = 0.469: HB2 GLN 116 - HN PHE 59 7.03 +/- 0.64 96.528% * 24.3757% (0.51 0.02 0.48) = 97.622% kept HB3 PHE 97 - HN PHE 59 12.79 +/- 0.28 2.982% * 15.6989% (0.33 0.02 0.02) = 1.943% QG GLU- 79 - HN PHE 59 18.51 +/- 1.03 0.336% * 22.1666% (0.47 0.02 0.02) = 0.309% HB2 GLU- 100 - HN PHE 59 23.18 +/- 0.46 0.083% * 30.5263% (0.64 0.02 0.02) = 0.105% QG GLN 32 - HN PHE 59 23.94 +/- 0.58 0.070% * 7.2325% (0.15 0.02 0.02) = 0.021% Distance limit 4.69 A violated in 20 structures by 2.33 A, eliminated. Peak unassigned. Peak 924 (2.08, 7.25, 119.50 ppm): 4 chemical-shift based assignments, quality = 0.738, support = 6.07, residual support = 30.9: HG2 PRO 58 - HN PHE 59 3.27 +/- 0.08 99.973% * 98.9938% (0.74 6.07 30.90) = 100.000% kept HG3 PRO 52 - HN PHE 59 13.32 +/- 0.84 0.023% * 0.3260% (0.74 0.02 0.02) = 0.000% HB2 GLU- 14 - HN PHE 59 19.37 +/- 1.76 0.003% * 0.3393% (0.77 0.02 0.02) = 0.000% HG2 MET 11 - HN PHE 59 27.38 +/- 3.25 0.001% * 0.3410% (0.77 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 925 (1.90, 7.25, 119.50 ppm): 5 chemical-shift based assignments, quality = 0.604, support = 6.07, residual support = 30.9: O HB3 PRO 58 - HN PHE 59 3.65 +/- 0.06 99.974% * 99.3782% (0.60 6.07 30.90) = 100.000% kept HB2 MET 92 - HN PHE 59 16.00 +/- 0.92 0.015% * 0.2035% (0.38 0.02 0.02) = 0.000% HB3 GLU- 14 - HN PHE 59 19.11 +/- 1.49 0.005% * 0.0986% (0.18 0.02 0.02) = 0.000% HB3 GLN 30 - HN PHE 59 19.83 +/- 0.41 0.004% * 0.1162% (0.21 0.02 0.02) = 0.000% HG3 MET 11 - HN PHE 59 27.70 +/- 3.49 0.001% * 0.2035% (0.38 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 926 (1.71, 7.25, 119.50 ppm): 6 chemical-shift based assignments, quality = 0.56, support = 0.987, residual support = 3.47: QG1 ILE 56 - HN PHE 59 4.04 +/- 0.30 99.826% * 93.9484% (0.56 0.99 3.47) = 99.998% kept QD LYS+ 106 - HN PHE 59 14.56 +/- 0.60 0.053% * 1.5899% (0.47 0.02 0.02) = 0.001% QD LYS+ 99 - HN PHE 59 16.58 +/- 0.45 0.023% * 1.7483% (0.51 0.02 0.02) = 0.000% HB2 LEU 73 - HN PHE 59 15.06 +/- 0.21 0.040% * 0.8510% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN PHE 59 18.14 +/- 0.81 0.014% * 1.4314% (0.42 0.02 0.02) = 0.000% HB3 MET 92 - HN PHE 59 14.98 +/- 0.92 0.044% * 0.4311% (0.13 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 927 (3.76, 7.41, 127.14 ppm): 3 chemical-shift based assignments, quality = 0.612, support = 0.02, residual support = 0.02: HA VAL 24 - HN ALA 57 19.92 +/- 0.43 23.485% * 68.0382% (0.92 0.02 0.02) = 54.965% kept HD2 PRO 68 - HN ALA 57 16.61 +/- 0.34 69.226% * 17.3757% (0.24 0.02 0.02) = 41.377% kept HA LYS+ 38 - HN ALA 57 24.18 +/- 0.40 7.290% * 14.5861% (0.20 0.02 0.02) = 3.658% kept Distance limit 3.82 A violated in 20 structures by 11.79 A, eliminated. Peak unassigned. Peak 928 (3.36, 7.41, 127.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 929 (1.90, 7.41, 127.14 ppm): 5 chemical-shift based assignments, quality = 0.781, support = 0.02, residual support = 21.4: HB3 PRO 58 - HN ALA 57 5.01 +/- 0.04 99.705% * 34.4805% (0.78 0.02 21.45) = 99.829% kept HB2 MET 92 - HN ALA 57 13.93 +/- 1.03 0.248% * 21.4429% (0.49 0.02 0.02) = 0.154% HB3 GLN 30 - HN ALA 57 20.49 +/- 0.39 0.021% * 12.2484% (0.28 0.02 0.02) = 0.008% HB3 GLU- 14 - HN ALA 57 21.02 +/- 1.48 0.020% * 10.3853% (0.24 0.02 0.02) = 0.006% HG3 MET 11 - HN ALA 57 29.45 +/- 3.74 0.005% * 21.4429% (0.49 0.02 0.02) = 0.003% Distance limit 4.56 A violated in 20 structures by 0.45 A, eliminated. Peak unassigned. Peak 930 (1.64, 7.41, 127.14 ppm): 7 chemical-shift based assignments, quality = 0.835, support = 4.04, residual support = 17.1: O QB ALA 57 - HN ALA 57 3.09 +/- 0.03 99.826% * 98.2846% (0.84 4.04 17.12) = 99.999% kept HD2 LYS+ 74 - HN ALA 57 10.41 +/- 1.30 0.087% * 0.5705% (0.98 0.02 0.02) = 0.001% HD3 LYS+ 111 - HN ALA 57 11.28 +/- 0.62 0.046% * 0.4556% (0.78 0.02 0.02) = 0.000% QD LYS+ 65 - HN ALA 57 12.16 +/- 0.67 0.029% * 0.1152% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 121 - HN ALA 57 14.76 +/- 0.33 0.008% * 0.1372% (0.24 0.02 0.02) = 0.000% HB3 LEU 123 - HN ALA 57 17.31 +/- 0.66 0.003% * 0.2184% (0.38 0.02 0.02) = 0.000% QD LYS+ 33 - HN ALA 57 23.20 +/- 0.81 0.001% * 0.2184% (0.38 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 931 (1.26, 7.41, 127.14 ppm): 8 chemical-shift based assignments, quality = 0.726, support = 4.09, residual support = 14.1: QG2 ILE 56 - HN ALA 57 3.51 +/- 0.23 99.816% * 97.3649% (0.73 4.09 14.13) = 100.000% kept QB ALA 91 - HN ALA 57 13.88 +/- 0.44 0.029% * 0.6045% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN ALA 57 11.05 +/- 0.87 0.128% * 0.1077% (0.16 0.02 0.02) = 0.000% QG2 THR 39 - HN ALA 57 16.86 +/- 0.37 0.009% * 0.6045% (0.92 0.02 0.02) = 0.000% HG13 ILE 19 - HN ALA 57 16.84 +/- 0.49 0.009% * 0.2813% (0.43 0.02 0.02) = 0.000% QB ALA 34 - HN ALA 57 17.35 +/- 0.33 0.007% * 0.2813% (0.43 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ALA 57 20.93 +/- 0.54 0.002% * 0.1296% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ALA 57 27.12 +/- 0.40 0.000% * 0.6261% (0.96 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 932 (2.88, 7.68, 113.30 ppm): 4 chemical-shift based assignments, quality = 0.211, support = 3.07, residual support = 49.5: O HB2 ASN 69 - HD21 ASN 69 2.87 +/- 0.59 99.967% * 98.0631% (0.21 3.07 49.53) = 100.000% kept QE LYS+ 66 - HD21 ASN 69 13.23 +/- 1.12 0.029% * 1.1348% (0.37 0.02 0.02) = 0.000% HB3 ASN 35 - HD21 ASN 69 16.49 +/- 1.67 0.004% * 0.4011% (0.13 0.02 0.02) = 0.000% HB2 ASP- 76 - HD21 ASN 69 23.99 +/- 1.05 0.000% * 0.4011% (0.13 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 933 (0.88, 7.68, 113.30 ppm): 4 chemical-shift based assignments, quality = 0.156, support = 3.68, residual support = 20.1: QG1 VAL 70 - HD21 ASN 69 3.99 +/- 0.32 99.744% * 96.5952% (0.16 3.68 20.15) = 99.996% kept HB3 LEU 63 - HD21 ASN 69 11.63 +/- 0.63 0.199% * 1.8865% (0.56 0.02 0.02) = 0.004% QG1 VAL 18 - HD21 ASN 69 14.12 +/- 0.83 0.055% * 0.8103% (0.24 0.02 0.02) = 0.000% QG1 VAL 108 - HD21 ASN 69 22.93 +/- 0.85 0.003% * 0.7080% (0.21 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 934 (4.37, 7.68, 113.30 ppm): 5 chemical-shift based assignments, quality = 0.274, support = 0.0199, residual support = 0.0199: HA LEU 123 - HD21 ASN 69 7.56 +/- 0.89 90.844% * 12.2427% (0.24 0.02 0.02) = 84.036% kept HA LYS+ 99 - HD21 ASN 69 12.47 +/- 1.27 5.882% * 25.1518% (0.50 0.02 0.02) = 11.179% kept HA ASN 35 - HD21 ASN 69 14.24 +/- 1.65 2.975% * 19.0093% (0.37 0.02 0.02) = 4.273% kept HA ASP- 113 - HD21 ASN 69 21.71 +/- 0.76 0.179% * 26.3095% (0.52 0.02 0.02) = 0.355% HA ILE 56 - HD21 ASN 69 23.30 +/- 0.52 0.120% * 17.2866% (0.34 0.02 0.02) = 0.157% Distance limit 5.23 A violated in 20 structures by 2.20 A, eliminated. Peak unassigned. Peak 935 (3.33, 7.59, 115.08 ppm): 6 chemical-shift based assignments, quality = 0.922, support = 3.08, residual support = 10.7: QB PHE 55 - HN ILE 56 3.26 +/- 0.26 88.551% * 97.0770% (0.92 3.08 10.70) = 99.919% kept HB3 CYS 53 - HN ILE 56 5.04 +/- 0.35 7.869% * 0.6305% (0.92 0.02 0.02) = 0.058% HD2 ARG+ 54 - HN ILE 56 6.28 +/- 0.69 3.224% * 0.5705% (0.84 0.02 0.02) = 0.021% HB2 PHE 59 - HN ILE 56 8.69 +/- 0.29 0.252% * 0.3730% (0.55 0.02 3.47) = 0.001% HD3 PRO 93 - HN ILE 56 10.23 +/- 0.66 0.103% * 0.6796% (1.00 0.02 0.02) = 0.001% HD3 PRO 68 - HN ILE 56 20.29 +/- 0.58 0.002% * 0.6695% (0.98 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 936 (1.89, 7.59, 115.08 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 4.37, residual support = 85.9: O HB ILE 56 - HN ILE 56 3.21 +/- 0.22 99.020% * 97.7152% (0.73 4.37 85.88) = 99.996% kept HB3 PRO 58 - HN ILE 56 7.13 +/- 0.24 0.933% * 0.3738% (0.61 0.02 0.02) = 0.004% HB2 MET 92 - HN ILE 56 13.06 +/- 1.37 0.029% * 0.5439% (0.88 0.02 0.02) = 0.000% QB LYS+ 106 - HN ILE 56 14.19 +/- 0.59 0.014% * 0.1014% (0.16 0.02 0.02) = 0.000% HB3 GLN 30 - HN ILE 56 23.49 +/- 0.41 0.001% * 0.6133% (1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HN ILE 56 18.93 +/- 0.75 0.003% * 0.0834% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ILE 56 29.04 +/- 0.61 0.000% * 0.5690% (0.92 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 937 (1.71, 7.59, 115.08 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 4.2, residual support = 85.9: QG1 ILE 56 - HN ILE 56 4.29 +/- 0.05 99.671% * 98.5069% (0.73 4.20 85.88) = 99.999% kept HB3 MET 92 - HN ILE 56 11.99 +/- 1.22 0.266% * 0.1064% (0.16 0.02 0.02) = 0.000% QD LYS+ 106 - HN ILE 56 16.16 +/- 0.76 0.037% * 0.3923% (0.61 0.02 0.02) = 0.000% QD LYS+ 99 - HN ILE 56 21.22 +/- 0.57 0.007% * 0.4314% (0.67 0.02 0.02) = 0.000% HB2 LEU 73 - HN ILE 56 18.82 +/- 0.33 0.014% * 0.2100% (0.32 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN ILE 56 22.81 +/- 0.78 0.005% * 0.3532% (0.55 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.03 A, kept. Peak 938 (1.45, 7.59, 115.08 ppm): 7 chemical-shift based assignments, quality = 0.805, support = 0.0193, residual support = 0.0193: HB3 LEU 115 - HN ILE 56 8.35 +/- 0.41 94.738% * 17.5262% (0.84 0.02 0.02) = 96.337% kept QG LYS+ 66 - HN ILE 56 15.80 +/- 0.91 2.265% * 10.2134% (0.49 0.02 0.02) = 1.342% HG LEU 73 - HN ILE 56 19.02 +/- 1.35 0.785% * 16.4232% (0.78 0.02 0.02) = 0.748% HG LEU 67 - HN ILE 56 18.58 +/- 1.23 0.889% * 13.9950% (0.67 0.02 0.02) = 0.722% HG LEU 40 - HN ILE 56 19.97 +/- 0.80 0.529% * 17.5262% (0.84 0.02 0.02) = 0.538% HB3 LEU 67 - HN ILE 56 19.06 +/- 0.45 0.693% * 4.9466% (0.24 0.02 0.02) = 0.199% HG2 LYS+ 102 - HN ILE 56 26.37 +/- 1.27 0.101% * 19.3695% (0.92 0.02 0.02) = 0.114% Distance limit 4.70 A violated in 20 structures by 3.65 A, eliminated. Peak unassigned. Peak 939 (1.27, 7.59, 115.08 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.06, residual support = 85.9: QG2 ILE 56 - HN ILE 56 2.88 +/- 0.16 99.983% * 98.7844% (1.00 5.06 85.88) = 100.000% kept QB ALA 91 - HN ILE 56 13.20 +/- 0.43 0.012% * 0.1900% (0.49 0.02 0.02) = 0.000% QG2 THR 23 - HN ILE 56 16.43 +/- 0.48 0.003% * 0.1465% (0.38 0.02 0.02) = 0.000% QB ALA 34 - HN ILE 56 20.31 +/- 0.33 0.001% * 0.3445% (0.88 0.02 0.02) = 0.000% QG2 THR 39 - HN ILE 56 20.05 +/- 0.35 0.001% * 0.1900% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ILE 56 30.99 +/- 0.44 0.000% * 0.3445% (0.88 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 941 (3.34, 7.87, 121.30 ppm): 12 chemical-shift based assignments, quality = 0.852, support = 6.02, residual support = 90.3: HD2 ARG+ 54 - HN ARG+ 54 3.97 +/- 0.79 40.402% * 50.0318% (0.88 6.92 139.72) = 56.641% kept HB3 CYS 53 - HN ARG+ 54 3.99 +/- 0.31 35.196% * 36.8951% (0.87 5.21 30.07) = 36.386% kept QB PHE 55 - HN ARG+ 54 4.35 +/- 0.13 19.516% * 12.7481% (0.54 2.91 3.02) = 6.971% kept HB2 PHE 59 - HN ASP- 62 5.57 +/- 0.10 4.477% * 0.0040% (0.02 0.02 1.50) = 0.000% HD3 PRO 93 - HN ARG+ 54 10.12 +/- 0.61 0.135% * 0.1131% (0.69 0.02 0.02) = 0.000% HB2 PHE 59 - HN ARG+ 54 12.24 +/- 0.39 0.040% * 0.0341% (0.21 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN ASP- 62 13.49 +/- 1.93 0.058% * 0.0168% (0.10 0.02 0.02) = 0.000% HB3 CYS 53 - HN ASP- 62 11.88 +/- 0.76 0.052% * 0.0165% (0.10 0.02 0.02) = 0.000% HD3 PRO 68 - HN ASP- 62 11.22 +/- 0.46 0.069% * 0.0122% (0.07 0.02 0.02) = 0.000% QB PHE 55 - HN ASP- 62 11.75 +/- 0.39 0.050% * 0.0102% (0.06 0.02 0.02) = 0.000% HD3 PRO 68 - HN ARG+ 54 23.21 +/- 0.72 0.001% * 0.1049% (0.64 0.02 0.02) = 0.000% HD3 PRO 93 - HN ASP- 62 17.88 +/- 0.58 0.004% * 0.0132% (0.08 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 944 (2.03, 7.87, 121.30 ppm): 18 chemical-shift based assignments, quality = 0.202, support = 0.0187, residual support = 0.0187: HB2 LYS+ 111 - HN ARG+ 54 13.42 +/- 0.67 3.465% * 12.1996% (0.54 0.02 0.02) = 30.216% kept HB2 GLN 17 - HN ASP- 62 9.22 +/- 0.81 32.370% * 1.1392% (0.05 0.02 0.02) = 26.363% kept HB ILE 119 - HN ASP- 62 8.40 +/- 0.36 53.128% * 0.6507% (0.03 0.02 0.02) = 24.716% kept HB3 PRO 68 - HN ASP- 62 14.29 +/- 0.31 2.216% * 2.2941% (0.10 0.02 0.02) = 3.634% kept HB2 GLN 17 - HN ARG+ 54 18.60 +/- 1.11 0.458% * 9.7904% (0.43 0.02 0.02) = 3.203% kept QB GLU- 15 - HN ASP- 62 13.25 +/- 0.64 3.513% * 1.1392% (0.05 0.02 0.02) = 2.861% kept HB2 LYS+ 111 - HN ASP- 62 13.86 +/- 0.32 2.661% * 1.4196% (0.06 0.02 0.02) = 2.700% kept HB ILE 119 - HN ARG+ 54 18.00 +/- 0.55 0.560% * 5.5924% (0.25 0.02 0.02) = 2.239% QB GLU- 15 - HN ARG+ 54 22.96 +/- 0.71 0.128% * 9.7904% (0.43 0.02 0.02) = 0.894% HG3 GLN 30 - HN ARG+ 54 25.04 +/- 1.15 0.078% * 14.6055% (0.64 0.02 0.02) = 0.813% HB3 PRO 68 - HN ARG+ 54 26.50 +/- 0.65 0.055% * 19.7154% (0.87 0.02 0.02) = 0.772% HG3 GLN 30 - HN ASP- 62 18.65 +/- 0.85 0.455% * 1.6995% (0.07 0.02 0.02) = 0.553% HB2 GLN 30 - HN ARG+ 54 24.81 +/- 0.56 0.081% * 5.5924% (0.25 0.02 0.02) = 0.323% HB3 GLU- 25 - HN ARG+ 54 25.33 +/- 0.95 0.072% * 4.7417% (0.21 0.02 0.02) = 0.244% HB2 GLN 30 - HN ASP- 62 18.31 +/- 0.61 0.505% * 0.6507% (0.03 0.02 0.02) = 0.235% HB3 GLU- 100 - HN ARG+ 54 30.99 +/- 0.33 0.021% * 7.5489% (0.33 0.02 0.02) = 0.114% HB3 GLU- 100 - HN ASP- 62 23.28 +/- 0.33 0.117% * 0.8784% (0.04 0.02 0.02) = 0.073% HB3 GLU- 25 - HN ASP- 62 23.22 +/- 0.40 0.120% * 0.5518% (0.02 0.02 0.02) = 0.047% Distance limit 3.58 A violated in 20 structures by 3.98 A, eliminated. Peak unassigned. Peak 945 (1.86, 7.87, 121.30 ppm): 18 chemical-shift based assignments, quality = 0.865, support = 6.84, residual support = 139.7: HG2 ARG+ 54 - HN ARG+ 54 2.81 +/- 0.64 99.073% * 97.8192% (0.87 6.84 139.72) = 99.999% kept HB ILE 56 - HN ARG+ 54 6.86 +/- 0.35 0.805% * 0.0577% (0.17 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ASP- 62 12.50 +/- 0.79 0.027% * 0.0333% (0.10 0.02 0.02) = 0.000% QB LYS+ 106 - HN ARG+ 54 16.76 +/- 0.58 0.004% * 0.2284% (0.69 0.02 0.02) = 0.000% QB LYS+ 81 - HN ARG+ 54 18.48 +/- 0.77 0.002% * 0.2437% (0.74 0.02 0.02) = 0.000% HG3 PRO 68 - HN ASP- 62 13.45 +/- 0.52 0.015% * 0.0313% (0.09 0.02 0.02) = 0.000% HB3 GLN 90 - HN ARG+ 54 19.65 +/- 0.84 0.001% * 0.2693% (0.81 0.02 0.02) = 0.000% HB ILE 56 - HN ASP- 62 10.89 +/- 0.19 0.051% * 0.0067% (0.02 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ASP- 62 14.93 +/- 0.32 0.008% * 0.0338% (0.10 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ARG+ 54 21.23 +/- 0.58 0.001% * 0.2903% (0.88 0.02 0.02) = 0.000% QB LYS+ 106 - HN ASP- 62 15.11 +/- 0.26 0.007% * 0.0266% (0.08 0.02 0.02) = 0.000% HB ILE 103 - HN ARG+ 54 23.71 +/- 0.80 0.000% * 0.2789% (0.84 0.02 0.02) = 0.000% HG3 PRO 68 - HN ARG+ 54 25.32 +/- 0.84 0.000% * 0.2693% (0.81 0.02 0.02) = 0.000% QB LYS+ 33 - HN ARG+ 54 26.42 +/- 0.52 0.000% * 0.2860% (0.87 0.02 0.02) = 0.000% QB LYS+ 33 - HN ASP- 62 19.47 +/- 0.64 0.002% * 0.0333% (0.10 0.02 0.02) = 0.000% HB ILE 103 - HN ASP- 62 20.40 +/- 0.37 0.001% * 0.0325% (0.10 0.02 0.02) = 0.000% QB LYS+ 81 - HN ASP- 62 20.85 +/- 0.55 0.001% * 0.0284% (0.09 0.02 0.02) = 0.000% HB3 GLN 90 - HN ASP- 62 24.51 +/- 0.64 0.000% * 0.0313% (0.09 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 946 (1.42, 7.87, 121.30 ppm): 18 chemical-shift based assignments, quality = 0.0857, support = 2.79, residual support = 8.34: QB ALA 61 - HN ASP- 62 2.91 +/- 0.10 98.772% * 68.7481% (0.09 2.79 8.35) = 99.952% kept QB ALA 110 - HN ARG+ 54 7.30 +/- 1.00 0.559% * 5.0735% (0.88 0.02 0.02) = 0.042% QB ALA 61 - HN ARG+ 54 10.04 +/- 0.52 0.061% * 4.2377% (0.74 0.02 0.02) = 0.004% QG LYS+ 66 - HN ASP- 62 7.65 +/- 0.88 0.431% * 0.1917% (0.03 0.02 0.02) = 0.001% HB3 LEU 67 - HN ASP- 62 9.65 +/- 0.32 0.076% * 0.3581% (0.06 0.02 0.02) = 0.000% HG12 ILE 19 - HN ASP- 62 11.63 +/- 0.63 0.026% * 0.5787% (0.10 0.02 0.02) = 0.000% QB ALA 110 - HN ASP- 62 12.07 +/- 0.41 0.020% * 0.5904% (0.10 0.02 0.02) = 0.000% HG LEU 80 - HN ARG+ 54 17.70 +/- 1.33 0.002% * 5.0482% (0.88 0.02 0.02) = 0.000% HG12 ILE 19 - HN ARG+ 54 19.33 +/- 1.05 0.001% * 4.9730% (0.87 0.02 0.02) = 0.000% HB2 LEU 80 - HN ARG+ 54 17.53 +/- 0.53 0.002% * 2.1793% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ARG+ 54 15.78 +/- 0.75 0.004% * 1.0040% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ASP- 62 11.23 +/- 0.67 0.033% * 0.1168% (0.02 0.02 0.02) = 0.000% QG LYS+ 66 - HN ARG+ 54 18.12 +/- 0.98 0.002% * 1.6471% (0.29 0.02 0.02) = 0.000% HG LEU 80 - HN ASP- 62 16.56 +/- 1.26 0.003% * 0.5874% (0.10 0.02 0.02) = 0.000% HB3 LEU 67 - HN ARG+ 54 21.61 +/- 0.65 0.001% * 3.0772% (0.54 0.02 0.02) = 0.000% HB2 LEU 80 - HN ASP- 62 17.44 +/- 0.38 0.002% * 0.2536% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ARG+ 54 24.01 +/- 0.77 0.000% * 1.1961% (0.21 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ASP- 62 16.80 +/- 0.37 0.003% * 0.1392% (0.02 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 947 (3.96, 9.57, 121.38 ppm): 8 chemical-shift based assignments, quality = 0.198, support = 2.21, residual support = 8.39: O HA2 GLY 51 - HN GLY 51 2.79 +/- 0.07 99.419% * 82.1376% (0.20 2.21 8.39) = 99.985% kept QB SER 48 - HN GLY 51 6.69 +/- 0.46 0.569% * 2.0477% (0.55 0.02 0.02) = 0.014% HB THR 94 - HN GLY 51 13.22 +/- 0.83 0.010% * 1.4074% (0.38 0.02 0.02) = 0.000% QB SER 85 - HN GLY 51 18.81 +/- 0.60 0.001% * 3.4616% (0.92 0.02 0.02) = 0.000% HA LYS+ 65 - HN GLY 51 23.03 +/- 0.77 0.000% * 3.1322% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HN GLY 51 25.69 +/- 0.93 0.000% * 3.4616% (0.92 0.02 0.02) = 0.000% HA ALA 120 - HN GLY 51 25.90 +/- 0.73 0.000% * 3.3093% (0.88 0.02 0.02) = 0.000% HA LYS+ 121 - HN GLY 51 27.63 +/- 0.72 0.000% * 1.0426% (0.28 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 948 (2.79, 6.60, 121.96 ppm): 3 chemical-shift based assignments, quality = 0.43, support = 1.31, residual support = 7.47: O QB CYS 50 - HN CYS 50 2.95 +/- 0.14 99.861% * 96.0511% (0.43 1.31 7.47) = 99.997% kept HB3 ASP- 78 - HN CYS 50 10.22 +/- 1.60 0.088% * 2.2829% (0.67 0.02 0.02) = 0.002% QE LYS+ 74 - HN CYS 50 11.19 +/- 1.57 0.051% * 1.6660% (0.49 0.02 0.02) = 0.001% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 949 (0.39, 6.60, 121.96 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 2.49, residual support = 8.77: QB ALA 47 - HN CYS 50 2.05 +/- 0.15 99.999% * 98.1529% (0.28 2.49 8.77) = 100.000% kept QB ALA 64 - HN CYS 50 16.12 +/- 0.60 0.000% * 1.3806% (0.49 0.02 0.02) = 0.000% QG1 VAL 42 - HN CYS 50 14.33 +/- 0.88 0.001% * 0.4665% (0.16 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 950 (3.96, 6.63, 116.57 ppm): 7 chemical-shift based assignments, quality = 0.164, support = 3.72, residual support = 15.7: QB SER 48 - HN TRP 49 3.16 +/- 0.42 87.429% * 88.9762% (0.16 3.73 15.76) = 99.824% kept HD2 PRO 52 - HN TRP 49 4.95 +/- 0.74 12.564% * 1.0900% (0.38 0.02 1.50) = 0.176% QB SER 85 - HN TRP 49 16.04 +/- 0.60 0.006% * 2.6809% (0.92 0.02 0.02) = 0.000% HA LYS+ 65 - HN TRP 49 24.60 +/- 0.97 0.000% * 2.8467% (0.98 0.02 0.02) = 0.000% HA2 GLY 16 - HN TRP 49 26.61 +/- 0.88 0.000% * 2.6809% (0.92 0.02 0.02) = 0.000% HA ALA 120 - HN TRP 49 27.32 +/- 0.71 0.000% * 1.2475% (0.43 0.02 0.02) = 0.000% HA GLN 32 - HN TRP 49 29.14 +/- 0.63 0.000% * 0.4777% (0.16 0.02 0.02) = 0.000% Distance limit 4.19 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 = 0.607, support = 4.04, residual support = 72.9: O HB3 TRP 49 - HN TRP 49 3.52 +/- 0.22 99.990% * 99.4586% (0.61 4.04 72.90) = 100.000% kept HB3 PHE 59 - HN TRP 49 16.55 +/- 0.52 0.010% * 0.5414% (0.67 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 954 (3.96, 9.44, 119.76 ppm): 7 chemical-shift based assignments, quality = 0.164, support = 2.61, residual support = 11.8: O QB SER 48 - HN SER 48 2.33 +/- 0.20 99.621% * 84.9885% (0.16 2.61 11.83) = 99.993% kept HD2 PRO 52 - HN SER 48 6.45 +/- 0.81 0.376% * 1.4843% (0.38 0.02 0.02) = 0.007% QB SER 85 - HN SER 48 13.73 +/- 0.67 0.003% * 3.6507% (0.92 0.02 0.02) = 0.000% HA LYS+ 65 - HN SER 48 24.61 +/- 0.72 0.000% * 3.8765% (0.98 0.02 0.02) = 0.000% HA2 GLY 16 - HN SER 48 26.21 +/- 0.60 0.000% * 3.6507% (0.92 0.02 0.02) = 0.000% HA ALA 120 - HN SER 48 26.67 +/- 0.55 0.000% * 1.6988% (0.43 0.02 0.02) = 0.000% HA GLN 32 - HN SER 48 27.15 +/- 0.44 0.000% * 0.6505% (0.16 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 955 (0.38, 9.44, 119.76 ppm): 3 chemical-shift based assignments, quality = 0.783, support = 4.08, residual support = 6.25: QB ALA 47 - HN SER 48 2.71 +/- 0.08 99.994% * 99.5189% (0.78 4.08 6.25) = 100.000% kept QG1 VAL 42 - HN SER 48 14.60 +/- 0.68 0.004% * 0.3784% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN SER 48 17.42 +/- 0.59 0.001% * 0.1026% (0.16 0.02 0.02) = 0.000% Distance limit 3.88 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 = 0.656, support = 0.02, residual support = 0.02: HB2 PHE 60 - HN ALA 47 11.12 +/- 0.42 88.657% * 54.9834% (0.67 0.02 0.02) = 90.518% kept HB2 TRP 87 - HN ALA 47 15.74 +/- 0.31 11.343% * 45.0166% (0.55 0.02 0.02) = 9.482% kept Distance limit 4.54 A violated in 20 structures by 6.36 A, eliminated. Peak unassigned. Peak 958 (2.79, 7.01, 120.97 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 1.69, residual support = 8.77: QB CYS 50 - HN ALA 47 3.68 +/- 0.48 98.943% * 98.0787% (0.92 1.69 8.77) = 99.991% kept QE LYS+ 74 - HN ALA 47 9.55 +/- 1.47 0.683% * 1.2011% (0.96 0.02 0.02) = 0.008% HB3 ASP- 78 - HN ALA 47 10.09 +/- 1.18 0.374% * 0.2486% (0.20 0.02 0.02) = 0.001% HB3 ASN 69 - HN ALA 47 28.26 +/- 0.51 0.001% * 0.4715% (0.38 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 959 (0.74, 7.01, 120.97 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 2.66, residual support = 5.18: QG2 THR 46 - HN ALA 47 3.47 +/- 0.31 99.817% * 97.6435% (0.92 2.66 5.18) = 99.999% kept QG2 VAL 18 - HN ALA 47 11.79 +/- 0.80 0.076% * 0.6232% (0.78 0.02 0.02) = 0.000% QG1 VAL 43 - HN ALA 47 11.86 +/- 0.91 0.086% * 0.3420% (0.43 0.02 0.02) = 0.000% QD1 ILE 19 - HN ALA 47 16.84 +/- 0.90 0.009% * 0.7026% (0.88 0.02 0.02) = 0.000% QD2 LEU 104 - HN ALA 47 18.36 +/- 0.31 0.005% * 0.5310% (0.67 0.02 0.02) = 0.000% QG1 VAL 41 - HN ALA 47 17.17 +/- 0.31 0.008% * 0.1576% (0.20 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 960 (0.39, 7.01, 120.97 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 1.94, residual support = 9.06: O QB ALA 47 - HN ALA 47 2.23 +/- 0.07 99.993% * 97.6449% (0.28 1.94 9.06) = 100.000% kept QG1 VAL 42 - HN ALA 47 11.69 +/- 0.76 0.005% * 0.5948% (0.16 0.02 0.02) = 0.000% QB ALA 64 - HN ALA 47 14.03 +/- 0.51 0.002% * 1.7603% (0.49 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 961 (3.47, 8.46, 117.19 ppm): 2 chemical-shift based assignments, quality = 0.519, support = 0.02, residual support = 0.02: HA LYS+ 112 - HN THR 46 13.99 +/- 0.32 81.061% * 73.3998% (0.55 0.02 0.02) = 92.194% kept HB2 HIS 122 - HN THR 46 17.85 +/- 0.32 18.939% * 26.6002% (0.20 0.02 0.02) = 7.806% kept Distance limit 4.55 A violated in 20 structures by 8.95 A, eliminated. Peak unassigned. Peak 962 (1.32, 8.46, 117.19 ppm): 6 chemical-shift based assignments, quality = 0.325, support = 2.74, residual support = 6.22: QG2 THR 77 - HN THR 46 1.87 +/- 0.15 99.998% * 93.1986% (0.32 2.74 6.22) = 100.000% kept QB ALA 88 - HN THR 46 12.04 +/- 0.36 0.002% * 1.8516% (0.88 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN THR 46 17.72 +/- 0.63 0.000% * 0.7874% (0.38 0.02 0.02) = 0.000% HB2 LEU 31 - HN THR 46 17.27 +/- 0.29 0.000% * 0.5834% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN THR 46 20.90 +/- 0.39 0.000% * 1.6422% (0.78 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN THR 46 25.33 +/- 0.33 0.000% * 1.9368% (0.92 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 963 (1.03, 8.46, 117.19 ppm): 3 chemical-shift based assignments, quality = 0.859, support = 0.02, residual support = 0.02: QG2 VAL 108 - HN THR 46 11.27 +/- 0.81 53.322% * 38.1857% (0.98 0.02 0.02) = 63.958% kept QD1 ILE 119 - HN THR 46 11.64 +/- 0.39 43.625% * 23.6287% (0.61 0.02 0.02) = 32.379% kept HB2 LEU 104 - HN THR 46 18.14 +/- 0.38 3.053% * 38.1857% (0.98 0.02 0.02) = 3.662% kept Distance limit 5.01 A violated in 20 structures by 5.08 A, eliminated. Peak unassigned. Peak 964 (0.75, 8.46, 117.19 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 2.94, residual support = 26.7: QG2 THR 46 - HN THR 46 2.63 +/- 0.39 99.790% * 97.7351% (0.92 2.94 26.69) = 99.999% kept QG1 VAL 43 - HN THR 46 8.56 +/- 0.90 0.157% * 0.6347% (0.88 0.02 0.02) = 0.001% QG2 VAL 18 - HN THR 46 10.30 +/- 0.75 0.039% * 0.7156% (1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HN THR 46 13.79 +/- 0.35 0.006% * 0.4362% (0.61 0.02 0.02) = 0.000% QD1 ILE 19 - HN THR 46 14.77 +/- 0.76 0.004% * 0.3089% (0.43 0.02 0.02) = 0.000% QD2 LEU 104 - HN THR 46 15.44 +/- 0.34 0.003% * 0.1695% (0.24 0.02 0.02) = 0.000% Distance limit 3.44 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 = 0.835, support = 0.572, residual support = 0.572: QG1 VAL 75 - HN THR 46 4.06 +/- 0.69 98.686% * 97.7674% (0.84 0.57 0.57) = 99.970% kept QD1 LEU 115 - HN THR 46 8.83 +/- 0.65 1.314% * 2.2326% (0.55 0.02 0.02) = 0.030% Distance limit 4.84 A violated in 2 structures by 0.08 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 966 (3.96, 8.74, 125.75 ppm): 8 chemical-shift based assignments, quality = 0.375, support = 3.3, residual support = 24.0: HB THR 94 - HN PHE 45 4.90 +/- 0.17 98.386% * 93.1019% (0.38 3.30 23.96) = 99.983% kept QB SER 85 - HN PHE 45 11.77 +/- 0.36 0.533% * 1.3885% (0.92 0.02 0.02) = 0.008% QB SER 48 - HN PHE 45 11.09 +/- 0.44 0.763% * 0.8214% (0.55 0.02 0.02) = 0.007% HA ALA 120 - HN PHE 45 17.27 +/- 0.38 0.053% * 1.3274% (0.88 0.02 0.02) = 0.001% HA LYS+ 65 - HN PHE 45 17.79 +/- 0.41 0.044% * 1.2564% (0.84 0.02 0.02) = 0.001% HA2 GLY 16 - HN PHE 45 18.47 +/- 0.27 0.035% * 1.3885% (0.92 0.02 0.02) = 0.001% HA2 GLY 51 - HN PHE 45 14.64 +/- 0.33 0.141% * 0.2977% (0.20 0.02 0.02) = 0.000% HA LYS+ 121 - HN PHE 45 17.82 +/- 0.25 0.044% * 0.4182% (0.28 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.03 A, kept. Peak 967 (3.06, 8.74, 125.75 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 3.62, residual support = 60.0: O HB2 PHE 45 - HN PHE 45 2.26 +/- 0.06 99.996% * 99.3721% (0.98 3.62 60.00) = 100.000% kept QE LYS+ 111 - HN PHE 45 14.17 +/- 0.77 0.002% * 0.5357% (0.96 0.02 0.02) = 0.000% HB2 CYS 21 - HN PHE 45 13.90 +/- 0.67 0.002% * 0.0922% (0.16 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 968 (2.43, 8.74, 125.75 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 3.95, residual support = 60.0: O HB3 PHE 45 - HN PHE 45 3.47 +/- 0.03 98.762% * 98.3978% (0.73 3.95 60.00) = 99.998% kept HB VAL 107 - HN PHE 45 7.40 +/- 0.32 1.114% * 0.1130% (0.16 0.02 0.02) = 0.001% QE LYS+ 112 - HN PHE 45 12.12 +/- 0.79 0.060% * 0.4988% (0.73 0.02 0.02) = 0.000% HB3 ASP- 86 - HN PHE 45 11.99 +/- 0.66 0.062% * 0.4166% (0.61 0.02 0.02) = 0.000% HG2 GLU- 29 - HN PHE 45 21.27 +/- 0.37 0.002% * 0.5738% (0.84 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 969 (1.33, 8.74, 125.75 ppm): 8 chemical-shift based assignments, quality = 0.198, support = 3.53, residual support = 7.06: HB3 ASP- 44 - HN PHE 45 4.18 +/- 0.25 97.465% * 88.0950% (0.20 3.53 7.06) = 99.964% kept HB3 LEU 80 - HN PHE 45 8.23 +/- 0.64 1.950% * 1.2276% (0.49 0.02 0.02) = 0.028% QB ALA 88 - HN PHE 45 10.85 +/- 0.14 0.338% * 1.0833% (0.43 0.02 0.02) = 0.004% HB2 LEU 63 - HN PHE 45 12.55 +/- 0.27 0.141% * 0.8188% (0.32 0.02 0.02) = 0.001% HB2 LEU 31 - HN PHE 45 15.27 +/- 0.26 0.044% * 1.8313% (0.73 0.02 0.02) = 0.001% HG2 LYS+ 111 - HN PHE 45 15.90 +/- 0.68 0.035% * 2.1065% (0.84 0.02 0.02) = 0.001% HG2 LYS+ 99 - HN PHE 45 17.03 +/- 0.29 0.023% * 2.5094% (1.00 0.02 0.02) = 0.001% HG2 LYS+ 38 - HN PHE 45 21.82 +/- 0.33 0.005% * 2.3281% (0.92 0.02 0.02) = 0.000% Distance limit 4.53 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 = 0.653, support = 1.03, residual support = 9.62: QD1 ILE 89 - HN PHE 45 4.68 +/- 0.12 86.121% * 49.0143% (0.61 1.09 10.91) = 86.545% kept QG2 VAL 83 - HN PHE 45 6.67 +/- 0.77 13.112% * 49.9924% (0.96 0.70 1.31) = 13.439% kept QD2 LEU 31 - HN PHE 45 10.32 +/- 0.20 0.767% * 0.9933% (0.67 0.02 0.02) = 0.016% Distance limit 4.69 A violated in 0 structures by 0.01 A, kept. Peak 971 (2.42, 8.46, 117.19 ppm): 5 chemical-shift based assignments, quality = 0.995, support = 3.42, residual support = 6.26: HB3 PHE 45 - HN THR 46 3.06 +/- 0.19 99.928% * 98.7857% (1.00 3.42 6.26) = 100.000% kept HB VAL 107 - HN THR 46 11.26 +/- 0.27 0.044% * 0.3523% (0.61 0.02 0.02) = 0.000% QE LYS+ 112 - HN THR 46 13.50 +/- 0.33 0.015% * 0.5779% (1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HN THR 46 13.99 +/- 0.87 0.012% * 0.0955% (0.16 0.02 0.02) = 0.000% HG2 GLU- 29 - HN THR 46 22.22 +/- 0.44 0.001% * 0.1886% (0.32 0.02 0.02) = 0.000% Distance limit 4.57 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 = 0.726, support = 0.987, residual support = 8.76: HN CYS 50 - HN CYS 53 4.68 +/- 0.37 99.978% * 97.4890% (0.73 0.99 8.76) = 99.999% kept HN VAL 83 - HN CYS 53 19.22 +/- 0.56 0.022% * 2.5110% (0.92 0.02 0.02) = 0.001% Distance limit 5.14 A violated in 0 structures by 0.01 A, kept. Peak 974 (4.53, 8.09, 110.83 ppm): 2 chemical-shift based assignments, quality = 0.325, support = 7.6, residual support = 34.5: O HA PRO 52 - HN CYS 53 3.41 +/- 0.01 99.923% * 99.2002% (0.32 7.60 34.54) = 99.999% kept HA LYS+ 111 - HN CYS 53 11.41 +/- 0.72 0.077% * 0.7998% (1.00 0.02 0.02) = 0.001% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 975 (4.16, 8.09, 110.83 ppm): 4 chemical-shift based assignments, quality = 0.783, support = 4.55, residual support = 42.4: O HA CYS 53 - HN CYS 53 2.69 +/- 0.01 99.997% * 99.4098% (0.78 4.55 42.45) = 100.000% kept HA ILE 19 - HN CYS 53 18.39 +/- 0.87 0.001% * 0.2096% (0.38 0.02 0.02) = 0.000% HA GLU- 114 - HN CYS 53 17.03 +/- 0.96 0.002% * 0.0756% (0.14 0.02 0.02) = 0.000% HA THR 26 - HN CYS 53 25.72 +/- 0.63 0.000% * 0.3050% (0.55 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 976 (3.96, 8.09, 110.83 ppm): 8 chemical-shift based assignments, quality = 0.198, support = 3.2, residual support = 3.2: HA2 GLY 51 - HN CYS 53 4.28 +/- 0.08 98.266% * 86.9187% (0.20 3.20 3.20) = 99.971% kept QB SER 48 - HN CYS 53 8.72 +/- 0.35 1.443% * 1.4996% (0.55 0.02 0.02) = 0.025% HB THR 94 - HN CYS 53 11.65 +/- 0.70 0.258% * 1.0307% (0.38 0.02 0.02) = 0.003% QB SER 85 - HN CYS 53 18.82 +/- 0.58 0.014% * 2.5351% (0.92 0.02 0.02) = 0.000% HA LYS+ 65 - HN CYS 53 20.39 +/- 0.67 0.009% * 2.2938% (0.84 0.02 0.02) = 0.000% HA ALA 120 - HN CYS 53 22.57 +/- 0.79 0.005% * 2.4235% (0.88 0.02 0.02) = 0.000% HA2 GLY 16 - HN CYS 53 23.22 +/- 0.66 0.004% * 2.5351% (0.92 0.02 0.02) = 0.000% HA LYS+ 121 - HN CYS 53 24.38 +/- 0.78 0.003% * 0.7635% (0.28 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 1 structures by 0.18 A, kept. Not enough quality. Peak unassigned. Peak 977 (3.82, 8.09, 110.83 ppm): 6 chemical-shift based assignments, quality = 0.936, support = 4.73, residual support = 42.2: O HB2 CYS 53 - HN CYS 53 2.35 +/- 0.19 92.836% * 71.4031% (0.96 4.68 42.45) = 97.108% kept HD3 PRO 52 - HN CYS 53 3.67 +/- 0.01 7.001% * 28.1934% (0.28 6.35 34.54) = 2.891% kept HD2 PRO 58 - HN CYS 53 7.12 +/- 0.62 0.163% * 0.1198% (0.38 0.02 0.02) = 0.000% HA VAL 83 - HN CYS 53 20.35 +/- 0.77 0.000% * 0.0887% (0.28 0.02 0.02) = 0.000% HA GLN 30 - HN CYS 53 26.51 +/- 0.57 0.000% * 0.1198% (0.38 0.02 0.02) = 0.000% HA GLU- 100 - HN CYS 53 28.38 +/- 0.46 0.000% * 0.0752% (0.24 0.02 0.02) = 0.000% Distance limit 3.75 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 = 0.923, support = 5.41, residual support = 42.4: O HB3 CYS 53 - HN CYS 53 2.91 +/- 0.45 93.670% * 98.3142% (0.92 5.41 42.45) = 99.976% kept QB PHE 55 - HN CYS 53 5.11 +/- 0.15 4.149% * 0.3636% (0.92 0.02 0.02) = 0.016% HD2 ARG+ 54 - HN CYS 53 6.32 +/- 1.11 1.684% * 0.3290% (0.84 0.02 30.07) = 0.006% HD3 PRO 93 - HN CYS 53 7.46 +/- 0.67 0.482% * 0.3920% (1.00 0.02 0.02) = 0.002% HB2 PHE 59 - HN CYS 53 12.94 +/- 0.61 0.015% * 0.2151% (0.55 0.02 0.02) = 0.000% HD3 PRO 68 - HN CYS 53 23.94 +/- 0.89 0.000% * 0.3861% (0.98 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 979 (2.79, 8.09, 110.83 ppm): 3 chemical-shift based assignments, quality = 0.43, support = 3.3, residual support = 8.76: QB CYS 50 - HN CYS 53 4.31 +/- 0.44 99.479% * 98.3975% (0.43 3.30 8.76) = 99.996% kept QE LYS+ 74 - HN CYS 53 11.55 +/- 1.11 0.376% * 0.6761% (0.49 0.02 0.02) = 0.003% HB3 ASP- 78 - HN CYS 53 13.67 +/- 1.43 0.145% * 0.9264% (0.67 0.02 0.02) = 0.001% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 980 (2.30, 8.09, 110.83 ppm): 5 chemical-shift based assignments, quality = 0.521, support = 0.0196, residual support = 0.0196: HG2 MET 92 - HN CYS 53 9.53 +/- 1.50 82.559% * 22.2625% (0.55 0.02 0.02) = 86.149% kept QG GLU- 114 - HN CYS 53 13.50 +/- 1.33 14.480% * 17.5123% (0.43 0.02 0.02) = 11.885% kept HB2 GLU- 79 - HN CYS 53 17.61 +/- 0.90 2.714% * 13.2355% (0.32 0.02 0.02) = 1.683% QB MET 11 - HN CYS 53 29.70 +/- 3.88 0.200% * 24.7272% (0.61 0.02 0.02) = 0.232% HG3 GLU- 36 - HN CYS 53 34.07 +/- 0.72 0.048% * 22.2625% (0.55 0.02 0.02) = 0.050% Distance limit 5.29 A violated in 20 structures by 3.94 A, eliminated. Peak unassigned. Peak 981 (2.08, 8.09, 110.83 ppm): 4 chemical-shift based assignments, quality = 0.956, support = 6.97, residual support = 34.5: HG3 PRO 52 - HN CYS 53 4.25 +/- 0.30 99.180% * 99.1221% (0.96 6.97 34.54) = 99.998% kept HG2 PRO 58 - HN CYS 53 9.67 +/- 0.59 0.817% * 0.2844% (0.96 0.02 0.02) = 0.002% HB2 GLU- 14 - HN CYS 53 26.19 +/- 2.19 0.002% * 0.2960% (1.00 0.02 0.02) = 0.000% HG2 MET 11 - HN CYS 53 33.30 +/- 4.31 0.001% * 0.2975% (1.00 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 982 (1.85, 8.09, 110.83 ppm): 10 chemical-shift based assignments, quality = 0.514, support = 5.91, residual support = 33.0: O HB3 PRO 52 - HN CYS 53 4.34 +/- 0.22 69.042% * 45.7610% (0.38 6.97 34.54) = 66.015% kept HG2 ARG+ 54 - HN CYS 53 5.17 +/- 0.76 30.862% * 52.7006% (0.78 3.85 30.07) = 33.984% kept QB LYS+ 106 - HN CYS 53 15.53 +/- 0.78 0.035% * 0.0973% (0.28 0.02 0.02) = 0.000% HB3 GLN 90 - HN CYS 53 17.02 +/- 0.90 0.021% * 0.1503% (0.43 0.02 0.02) = 0.000% QB LYS+ 81 - HN CYS 53 16.55 +/- 0.80 0.024% * 0.1136% (0.32 0.02 0.02) = 0.000% HB3 ASP- 105 - HN CYS 53 20.60 +/- 0.82 0.006% * 0.2540% (0.73 0.02 0.02) = 0.000% HB ILE 103 - HN CYS 53 22.18 +/- 1.03 0.004% * 0.2922% (0.84 0.02 0.02) = 0.000% HG3 PRO 68 - HN CYS 53 25.97 +/- 1.01 0.002% * 0.3087% (0.88 0.02 0.02) = 0.000% HG LEU 123 - HN CYS 53 22.84 +/- 1.13 0.003% * 0.1313% (0.38 0.02 0.02) = 0.000% QB LYS+ 33 - HN CYS 53 25.90 +/- 0.53 0.002% * 0.1910% (0.55 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 983 (8.05, 7.85, 118.81 ppm): 4 chemical-shift based assignments, quality = 0.621, support = 5.66, residual support = 45.2: T HN GLN 32 - HN LEU 31 2.78 +/- 0.02 99.991% * 99.2675% (0.62 5.66 45.16) = 100.000% kept HN SER 85 - HN LEU 31 13.23 +/- 0.37 0.009% * 0.5231% (0.93 0.02 0.02) = 0.000% HN SER 85 - HN PHE 55 22.12 +/- 0.50 0.000% * 0.1253% (0.22 0.02 0.02) = 0.000% T HN GLN 32 - HN PHE 55 29.11 +/- 0.32 0.000% * 0.0840% (0.15 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 984 (8.29, 7.85, 118.81 ppm): 6 chemical-shift based assignments, quality = 0.309, support = 6.01, residual support = 40.7: T HN GLN 30 - HN LEU 31 2.70 +/- 0.12 94.828% * 38.4390% (0.26 6.27 44.19) = 92.026% kept HN GLU- 29 - HN LEU 31 4.40 +/- 0.18 5.159% * 61.2256% (0.89 2.91 0.24) = 7.974% kept HN ASP- 86 - HN LEU 31 12.05 +/- 0.46 0.013% * 0.1654% (0.35 0.02 0.02) = 0.000% HN ASP- 86 - HN PHE 55 23.16 +/- 0.41 0.000% * 0.0396% (0.08 0.02 0.02) = 0.000% HN GLU- 29 - HN PHE 55 28.37 +/- 0.45 0.000% * 0.1009% (0.21 0.02 0.02) = 0.000% T HN GLN 30 - HN PHE 55 27.28 +/- 0.37 0.000% * 0.0294% (0.06 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 985 (4.47, 7.84, 118.81 ppm): 8 chemical-shift based assignments, quality = 0.255, support = 2.43, residual support = 14.3: O HA PHE 55 - HN PHE 55 2.87 +/- 0.04 99.407% * 93.9319% (0.26 2.43 14.27) = 99.988% kept HA ALA 110 - HN PHE 55 7.12 +/- 0.85 0.583% * 1.8608% (0.62 0.02 0.38) = 0.012% HA VAL 107 - HN PHE 55 14.76 +/- 0.78 0.006% * 0.6610% (0.22 0.02 0.02) = 0.000% HA GLN 90 - HN PHE 55 18.83 +/- 0.61 0.001% * 1.4420% (0.48 0.02 0.02) = 0.000% HA GLN 90 - HN LEU 31 18.64 +/- 1.52 0.002% * 0.6408% (0.21 0.02 0.02) = 0.000% HA ALA 110 - HN LEU 31 24.78 +/- 0.78 0.000% * 0.8269% (0.27 0.02 0.02) = 0.000% HA VAL 107 - HN LEU 31 21.01 +/- 0.33 0.001% * 0.2937% (0.10 0.02 0.02) = 0.000% HA PHE 55 - HN LEU 31 27.61 +/- 0.41 0.000% * 0.3430% (0.11 0.02 0.02) = 0.000% Distance limit 3.69 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 = 0.77, support = 2.0, residual support = 14.3: O QB PHE 55 - HN PHE 55 2.03 +/- 0.08 99.035% * 93.7490% (0.77 2.00 14.27) = 99.992% kept HD2 ARG+ 54 - HN PHE 55 4.75 +/- 0.37 0.672% * 0.6945% (0.57 0.02 3.02) = 0.005% HB3 CYS 53 - HN PHE 55 5.49 +/- 0.30 0.282% * 0.7989% (0.66 0.02 0.02) = 0.002% HD3 PRO 93 - HN PHE 55 10.46 +/- 0.68 0.006% * 0.9517% (0.78 0.02 0.02) = 0.000% HB2 PHE 59 - HN PHE 55 10.93 +/- 0.46 0.004% * 0.6379% (0.52 0.02 0.02) = 0.000% HD3 PRO 68 - HN LEU 31 18.78 +/- 0.77 0.000% * 0.4250% (0.35 0.02 0.02) = 0.000% HD3 PRO 68 - HN PHE 55 22.53 +/- 0.65 0.000% * 0.9564% (0.79 0.02 0.02) = 0.000% HB2 PHE 59 - HN LEU 31 21.09 +/- 0.29 0.000% * 0.2835% (0.23 0.02 0.02) = 0.000% HB3 CYS 53 - HN LEU 31 22.23 +/- 0.63 0.000% * 0.3550% (0.29 0.02 0.02) = 0.000% HD3 PRO 93 - HN LEU 31 22.97 +/- 0.42 0.000% * 0.4229% (0.35 0.02 0.02) = 0.000% QB PHE 55 - HN LEU 31 24.65 +/- 0.39 0.000% * 0.4166% (0.34 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN LEU 31 28.42 +/- 1.61 0.000% * 0.3086% (0.25 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 987 (4.14, 7.84, 118.81 ppm): 12 chemical-shift based assignments, quality = 0.233, support = 3.32, residual support = 11.0: HA ASN 28 - HN LEU 31 3.80 +/- 0.11 92.686% * 88.6544% (0.23 3.32 11.05) = 99.956% kept HA ALA 34 - HN LEU 31 7.22 +/- 0.20 2.054% * 0.7384% (0.32 0.02 3.41) = 0.018% HA THR 26 - HN LEU 31 6.36 +/- 0.22 4.322% * 0.3002% (0.13 0.02 0.02) = 0.016% HA1 GLY 101 - HN LEU 31 10.71 +/- 2.46 0.819% * 0.7959% (0.35 0.02 0.02) = 0.008% HA LEU 115 - HN PHE 55 12.38 +/- 0.64 0.082% * 1.3071% (0.57 0.02 0.02) = 0.001% HA GLU- 114 - HN PHE 55 14.76 +/- 0.85 0.029% * 1.5885% (0.69 0.02 0.02) = 0.001% HA LEU 115 - HN LEU 31 20.97 +/- 0.30 0.003% * 0.5808% (0.25 0.02 0.02) = 0.000% HA1 GLY 101 - HN PHE 55 29.03 +/- 1.59 0.001% * 1.7910% (0.78 0.02 0.02) = 0.000% HA ASN 28 - HN PHE 55 26.89 +/- 0.39 0.001% * 1.2006% (0.52 0.02 0.02) = 0.000% HA ALA 34 - HN PHE 55 28.46 +/- 0.39 0.001% * 1.6616% (0.73 0.02 0.02) = 0.000% HA GLU- 114 - HN LEU 31 25.17 +/- 0.34 0.001% * 0.7059% (0.31 0.02 0.02) = 0.000% HA THR 26 - HN PHE 55 27.87 +/- 0.47 0.001% * 0.6756% (0.29 0.02 0.02) = 0.000% Distance limit 4.14 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 = 0.349, support = 6.66, residual support = 191.6: O HA LEU 31 - HN LEU 31 2.73 +/- 0.01 100.000% * 99.9282% (0.35 6.66 191.64) = 100.000% kept HA LEU 31 - HN PHE 55 26.30 +/- 0.34 0.000% * 0.0718% (0.08 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 989 (2.03, 7.84, 118.81 ppm): 20 chemical-shift based assignments, quality = 0.255, support = 5.59, residual support = 40.4: HB2 GLN 30 - HN LEU 31 3.36 +/- 0.43 54.146% * 30.2873% (0.21 5.54 44.19) = 53.525% kept HG3 GLN 30 - HN LEU 31 4.37 +/- 0.85 20.329% * 56.1975% (0.34 6.36 44.19) = 37.287% kept HB2 ARG+ 54 - HN PHE 55 3.70 +/- 0.28 25.424% * 11.0717% (0.16 2.76 3.02) = 9.187% kept HB3 GLU- 100 - HN LEU 31 11.16 +/- 1.15 0.041% * 0.1309% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN PHE 55 10.95 +/- 0.68 0.039% * 0.1128% (0.22 0.02 0.02) = 0.000% HB ILE 119 - HN PHE 55 16.80 +/- 0.51 0.003% * 0.2461% (0.48 0.02 0.02) = 0.000% HB VAL 108 - HN PHE 55 15.24 +/- 1.17 0.006% * 0.1128% (0.22 0.02 0.02) = 0.000% QB GLU- 15 - HN LEU 31 15.44 +/- 1.12 0.005% * 0.0357% (0.07 0.02 0.02) = 0.000% HB ILE 119 - HN LEU 31 19.61 +/- 0.41 0.001% * 0.1093% (0.21 0.02 0.02) = 0.000% HB3 PRO 68 - HN LEU 31 20.72 +/- 0.71 0.001% * 0.1309% (0.25 0.02 0.02) = 0.000% HB2 GLN 17 - HN PHE 55 19.34 +/- 1.00 0.001% * 0.0803% (0.16 0.02 0.02) = 0.000% HG3 GLN 30 - HN PHE 55 25.96 +/- 1.08 0.000% * 0.3976% (0.77 0.02 0.02) = 0.000% HB2 GLN 17 - HN LEU 31 17.53 +/- 0.54 0.002% * 0.0357% (0.07 0.02 0.02) = 0.000% HB3 PRO 68 - HN PHE 55 25.79 +/- 0.62 0.000% * 0.2946% (0.57 0.02 0.02) = 0.000% HB2 GLN 30 - HN PHE 55 25.60 +/- 0.49 0.000% * 0.2461% (0.48 0.02 0.02) = 0.000% QB GLU- 15 - HN PHE 55 23.38 +/- 0.58 0.000% * 0.0803% (0.16 0.02 0.02) = 0.000% HB3 GLU- 100 - HN PHE 55 30.79 +/- 0.32 0.000% * 0.2946% (0.57 0.02 0.02) = 0.000% HB VAL 108 - HN LEU 31 23.61 +/- 0.63 0.000% * 0.0501% (0.10 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN LEU 31 27.88 +/- 0.50 0.000% * 0.0501% (0.10 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN LEU 31 27.71 +/- 0.62 0.000% * 0.0357% (0.07 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 990 (1.34, 7.85, 118.81 ppm): 20 chemical-shift based assignments, quality = 0.621, support = 6.66, residual support = 191.6: O HB2 LEU 31 - HN LEU 31 2.49 +/- 0.12 99.826% * 96.5682% (0.62 6.66 191.64) = 100.000% kept HG LEU 98 - HN LEU 31 9.47 +/- 0.83 0.041% * 0.3155% (0.68 0.02 0.02) = 0.000% HB3 LEU 80 - HN LEU 31 11.59 +/- 0.28 0.010% * 0.3834% (0.82 0.02 0.02) = 0.000% HB3 PRO 93 - HN PHE 55 8.73 +/- 0.81 0.067% * 0.0507% (0.11 0.02 0.02) = 0.000% QB ALA 84 - HN LEU 31 11.72 +/- 0.37 0.010% * 0.2373% (0.51 0.02 0.02) = 0.000% HB3 ASP- 44 - HN PHE 55 11.52 +/- 0.79 0.011% * 0.1036% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN LEU 31 11.51 +/- 0.89 0.012% * 0.0860% (0.18 0.02 0.02) = 0.000% HB3 ASP- 44 - HN LEU 31 15.32 +/- 0.60 0.002% * 0.4323% (0.93 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN PHE 55 11.14 +/- 0.72 0.014% * 0.0568% (0.12 0.02 0.02) = 0.000% QB ALA 124 - HN LEU 31 17.22 +/- 1.19 0.001% * 0.3834% (0.82 0.02 0.02) = 0.000% HB2 LEU 63 - HN LEU 31 18.52 +/- 0.34 0.001% * 0.4259% (0.91 0.02 0.02) = 0.000% HB2 LEU 63 - HN PHE 55 15.02 +/- 0.34 0.002% * 0.1020% (0.22 0.02 0.02) = 0.000% QB ALA 84 - HN PHE 55 15.69 +/- 0.42 0.002% * 0.0568% (0.12 0.02 0.02) = 0.000% HB3 LEU 80 - HN PHE 55 17.99 +/- 0.59 0.001% * 0.0919% (0.20 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 31 21.20 +/- 1.12 0.000% * 0.2115% (0.45 0.02 0.02) = 0.000% HG LEU 98 - HN PHE 55 21.50 +/- 0.76 0.000% * 0.0756% (0.16 0.02 0.02) = 0.000% QB ALA 124 - HN PHE 55 23.47 +/- 0.46 0.000% * 0.0919% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LEU 31 29.52 +/- 0.54 0.000% * 0.2373% (0.51 0.02 0.02) = 0.000% HB2 LEU 31 - HN PHE 55 27.12 +/- 0.39 0.000% * 0.0694% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN PHE 55 27.12 +/- 0.45 0.000% * 0.0206% (0.04 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 991 (1.13, 7.85, 118.81 ppm): 8 chemical-shift based assignments, quality = 0.728, support = 6.66, residual support = 191.6: O HB3 LEU 31 - HN LEU 31 3.53 +/- 0.01 99.825% * 99.0561% (0.73 6.66 191.64) = 100.000% kept QB ALA 20 - HN LEU 31 10.55 +/- 0.25 0.141% * 0.2973% (0.73 0.02 0.02) = 0.000% HG13 ILE 119 - HN LEU 31 17.84 +/- 0.54 0.006% * 0.3172% (0.78 0.02 0.02) = 0.000% HG13 ILE 119 - HN PHE 55 15.60 +/- 0.55 0.014% * 0.0760% (0.19 0.02 0.02) = 0.000% QB ALA 20 - HN PHE 55 16.15 +/- 0.69 0.011% * 0.0712% (0.17 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN LEU 31 22.36 +/- 0.55 0.002% * 0.0895% (0.22 0.02 0.02) = 0.000% HB3 LEU 31 - HN PHE 55 26.70 +/- 0.40 0.001% * 0.0712% (0.17 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN PHE 55 23.36 +/- 0.64 0.001% * 0.0214% (0.05 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 992 (0.79, 7.85, 118.81 ppm): 8 chemical-shift based assignments, quality = 0.4, support = 6.69, residual support = 191.6: HG LEU 31 - HN LEU 31 2.41 +/- 0.15 98.976% * 98.1708% (0.40 6.69 191.64) = 99.997% kept QD2 LEU 73 - HN LEU 31 6.31 +/- 0.41 0.343% * 0.4557% (0.62 0.02 1.29) = 0.002% QD1 ILE 56 - HN PHE 55 5.78 +/- 0.50 0.679% * 0.1604% (0.22 0.02 10.70) = 0.001% QD1 ILE 56 - HN LEU 31 20.42 +/- 0.50 0.000% * 0.6697% (0.91 0.02 0.02) = 0.000% QD2 LEU 73 - HN PHE 55 17.14 +/- 0.88 0.001% * 0.1092% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LEU 31 22.06 +/- 0.58 0.000% * 0.2935% (0.40 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN PHE 55 22.43 +/- 0.74 0.000% * 0.0703% (0.10 0.02 0.02) = 0.000% HG LEU 31 - HN PHE 55 25.00 +/- 0.42 0.000% * 0.0703% (0.10 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 993 (0.04, 7.85, 118.81 ppm): 2 chemical-shift based assignments, quality = 0.908, support = 0.0199, residual support = 0.0199: QG2 VAL 43 - HN LEU 31 7.64 +/- 0.14 98.238% * 80.6732% (0.91 0.02 0.02) = 99.572% kept QG2 VAL 43 - HN PHE 55 14.97 +/- 0.33 1.762% * 19.3268% (0.22 0.02 0.02) = 0.428% Distance limit 4.25 A violated in 20 structures by 3.39 A, eliminated. Peak unassigned. Peak 994 (0.60, 7.85, 118.81 ppm): 12 chemical-shift based assignments, quality = 0.347, support = 1.29, residual support = 1.28: QD1 LEU 73 - HN LEU 31 4.48 +/- 0.33 76.325% * 84.4544% (0.35 1.30 1.29) = 99.350% kept QG1 VAL 83 - HN LEU 31 5.89 +/- 0.28 16.102% * 1.3042% (0.35 0.02 0.02) = 0.324% QD2 LEU 80 - HN LEU 31 6.99 +/- 0.43 6.099% * 3.2078% (0.86 0.02 0.02) = 0.302% QD2 LEU 115 - HN PHE 55 9.44 +/- 0.73 0.926% * 0.7347% (0.20 0.02 0.02) = 0.010% QD1 LEU 104 - HN LEU 31 12.21 +/- 0.49 0.191% * 3.4062% (0.91 0.02 0.02) = 0.010% QD2 LEU 115 - HN LEU 31 16.24 +/- 0.72 0.036% * 3.0667% (0.82 0.02 0.02) = 0.002% QD1 LEU 63 - HN PHE 55 11.89 +/- 0.57 0.232% * 0.3124% (0.08 0.02 0.02) = 0.001% QD1 LEU 63 - HN LEU 31 17.03 +/- 0.64 0.026% * 1.3042% (0.35 0.02 0.02) = 0.001% QD2 LEU 80 - HN PHE 55 17.21 +/- 0.49 0.025% * 0.7685% (0.21 0.02 0.02) = 0.000% QG1 VAL 83 - HN PHE 55 18.78 +/- 0.92 0.016% * 0.3124% (0.08 0.02 0.02) = 0.000% QD1 LEU 104 - HN PHE 55 21.78 +/- 0.72 0.006% * 0.8160% (0.22 0.02 0.02) = 0.000% QD1 LEU 73 - HN PHE 55 18.66 +/- 0.47 0.015% * 0.3124% (0.08 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 995 (1.90, 7.85, 118.81 ppm): 10 chemical-shift based assignments, quality = 0.453, support = 6.99, residual support = 44.2: HB3 GLN 30 - HN LEU 31 2.84 +/- 0.39 99.806% * 98.3592% (0.45 6.99 44.19) = 100.000% kept HB3 PRO 58 - HN PHE 55 8.71 +/- 0.35 0.167% * 0.1324% (0.21 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LEU 31 13.07 +/- 0.22 0.014% * 0.1363% (0.22 0.02 0.02) = 0.000% HB2 MET 92 - HN PHE 55 13.60 +/- 1.49 0.012% * 0.1006% (0.16 0.02 0.02) = 0.000% HB2 MET 92 - HN LEU 31 22.32 +/- 1.86 0.001% * 0.4197% (0.68 0.02 0.02) = 0.000% HB3 PRO 58 - HN LEU 31 23.01 +/- 0.41 0.000% * 0.5526% (0.89 0.02 0.02) = 0.000% HG3 MET 11 - HN LEU 31 25.41 +/- 3.76 0.000% * 0.1607% (0.26 0.02 0.02) = 0.000% HB3 GLN 30 - HN PHE 55 25.45 +/- 0.39 0.000% * 0.0674% (0.11 0.02 0.02) = 0.000% HG3 MET 11 - HN PHE 55 33.44 +/- 4.14 0.000% * 0.0385% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN PHE 55 31.39 +/- 0.63 0.000% * 0.0326% (0.05 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 996 (2.72, 7.85, 118.81 ppm): 4 chemical-shift based assignments, quality = 0.252, support = 6.17, residual support = 40.5: HG2 GLN 30 - HN LEU 31 4.25 +/- 1.06 79.968% * 66.3221% (0.22 6.76 44.19) = 88.763% kept HB3 ASN 28 - HN LEU 31 5.73 +/- 0.10 20.029% * 33.5220% (0.51 1.47 11.05) = 11.237% kept HB3 ASN 28 - HN PHE 55 29.07 +/- 0.41 0.001% * 0.1089% (0.12 0.02 0.02) = 0.000% HG2 GLN 30 - HN PHE 55 25.56 +/- 1.05 0.003% * 0.0470% (0.05 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 997 (3.85, 7.85, 118.81 ppm): 14 chemical-shift based assignments, quality = 0.4, support = 6.0, residual support = 44.2: O HA GLN 30 - HN LEU 31 3.63 +/- 0.01 95.425% * 97.0397% (0.40 6.00 44.19) = 99.990% kept HB THR 39 - HN LEU 31 7.55 +/- 0.30 1.218% * 0.3662% (0.45 0.02 0.02) = 0.005% HD3 PRO 52 - HN PHE 55 6.53 +/- 0.20 2.871% * 0.0984% (0.12 0.02 1.28) = 0.003% HB3 SER 82 - HN LEU 31 9.91 +/- 0.70 0.261% * 0.7193% (0.89 0.02 0.02) = 0.002% HB3 SER 37 - HN LEU 31 10.30 +/- 0.71 0.206% * 0.2092% (0.26 0.02 0.02) = 0.000% HA ILE 89 - HN LEU 31 17.71 +/- 0.31 0.007% * 0.2092% (0.26 0.02 0.02) = 0.000% QB SER 13 - HN LEU 31 20.85 +/- 1.72 0.003% * 0.4109% (0.51 0.02 0.02) = 0.000% HA ILE 89 - HN PHE 55 18.51 +/- 0.52 0.006% * 0.0501% (0.06 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 31 27.29 +/- 0.76 0.001% * 0.4109% (0.51 0.02 0.02) = 0.000% HB3 SER 82 - HN PHE 55 24.52 +/- 0.54 0.001% * 0.1723% (0.21 0.02 0.02) = 0.000% QB SER 13 - HN PHE 55 26.35 +/- 1.74 0.001% * 0.0984% (0.12 0.02 0.02) = 0.000% HB THR 39 - HN PHE 55 26.80 +/- 0.41 0.001% * 0.0877% (0.11 0.02 0.02) = 0.000% HA GLN 30 - HN PHE 55 28.00 +/- 0.36 0.000% * 0.0774% (0.10 0.02 0.02) = 0.000% HB3 SER 37 - HN PHE 55 30.86 +/- 0.38 0.000% * 0.0501% (0.06 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 998 (4.13, 7.87, 121.30 ppm): 14 chemical-shift based assignments, quality = 0.331, support = 6.3, residual support = 139.7: O HA ARG+ 54 - HN ARG+ 54 2.74 +/- 0.04 99.901% * 96.2422% (0.33 6.30 139.72) = 100.000% kept HA LEU 115 - HN ARG+ 54 13.96 +/- 0.61 0.006% * 0.8101% (0.88 0.02 0.02) = 0.000% HA LEU 115 - HN ASP- 62 9.93 +/- 0.26 0.044% * 0.0943% (0.10 0.02 0.02) = 0.000% HA ARG+ 54 - HN ASP- 62 10.37 +/- 0.42 0.035% * 0.0356% (0.04 0.02 0.02) = 0.000% HA GLU- 114 - HN ARG+ 54 16.87 +/- 0.82 0.002% * 0.3056% (0.33 0.02 0.02) = 0.000% HA GLU- 114 - HN ASP- 62 13.20 +/- 0.18 0.008% * 0.0356% (0.04 0.02 0.02) = 0.000% HA ASN 28 - HN ARG+ 54 25.94 +/- 0.45 0.000% * 0.8142% (0.88 0.02 0.02) = 0.000% HA ALA 34 - HN ASP- 62 19.64 +/- 0.46 0.001% * 0.0836% (0.09 0.02 0.02) = 0.000% HA ALA 34 - HN ARG+ 54 28.23 +/- 0.37 0.000% * 0.7185% (0.78 0.02 0.02) = 0.000% HA1 GLY 101 - HN ARG+ 54 29.19 +/- 1.73 0.000% * 0.4938% (0.54 0.02 0.02) = 0.000% HA ASN 28 - HN ASP- 62 22.13 +/- 0.37 0.000% * 0.0947% (0.10 0.02 0.02) = 0.000% HA ALA 124 - HN ASP- 62 17.81 +/- 0.49 0.001% * 0.0223% (0.02 0.02 0.02) = 0.000% HA1 GLY 101 - HN ASP- 62 23.32 +/- 1.62 0.000% * 0.0575% (0.06 0.02 0.02) = 0.000% HA ALA 124 - HN ARG+ 54 28.56 +/- 0.63 0.000% * 0.1919% (0.21 0.02 0.02) = 0.000% Distance limit 3.79 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 = 0.956, support = 4.04, residual support = 72.9: O HB2 TRP 49 - HN TRP 49 2.97 +/- 0.42 99.978% * 98.1497% (0.96 4.04 72.90) = 100.000% kept HA2 GLY 109 - HN TRP 49 15.79 +/- 1.90 0.012% * 0.3978% (0.78 0.02 0.02) = 0.000% HA ALA 84 - HN TRP 49 14.93 +/- 0.60 0.009% * 0.4982% (0.98 0.02 0.02) = 0.000% HA THR 118 - HN TRP 49 23.68 +/- 0.57 0.001% * 0.5057% (1.00 0.02 0.02) = 0.000% HA ILE 119 - HN TRP 49 23.38 +/- 0.59 0.001% * 0.4485% (0.88 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 1001 (0.37, 11.10, 134.86 ppm): 3 chemical-shift based assignments, quality = 0.995, support = 2.54, residual support = 12.9: QB ALA 47 - HE1 TRP 49 2.46 +/- 0.53 99.995% * 98.9395% (1.00 2.54 12.90) = 100.000% kept QG1 VAL 42 - HE1 TRP 49 15.71 +/- 1.26 0.002% * 0.7238% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 112 - HE1 TRP 49 16.13 +/- 1.02 0.003% * 0.3368% (0.43 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 1002 (0.37, 6.63, 116.57 ppm): 3 chemical-shift based assignments, quality = 0.995, support = 3.91, residual support = 12.9: QB ALA 47 - HN TRP 49 2.58 +/- 0.25 99.996% * 99.3101% (1.00 3.91 12.90) = 100.000% kept QG1 VAL 42 - HN TRP 49 15.54 +/- 0.77 0.002% * 0.4708% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN TRP 49 17.12 +/- 0.67 0.001% * 0.2191% (0.43 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 1003 (3.82, 7.01, 120.97 ppm): 5 chemical-shift based assignments, quality = 0.775, support = 0.0198, residual support = 0.0198: HB2 CYS 53 - HN ALA 47 4.05 +/- 0.77 98.728% * 31.2651% (0.78 0.02 0.02) = 99.019% kept HD2 PRO 58 - HN ALA 47 8.94 +/- 0.60 1.233% * 24.2279% (0.61 0.02 0.02) = 0.958% HA VAL 83 - HN ALA 47 16.24 +/- 0.61 0.033% * 19.4433% (0.49 0.02 0.02) = 0.021% HA GLU- 100 - HN ALA 47 25.52 +/- 0.54 0.002% * 17.1587% (0.43 0.02 0.02) = 0.001% HA GLN 30 - HN ALA 47 23.38 +/- 0.49 0.004% * 7.9051% (0.20 0.02 0.02) = 0.001% Distance limit 4.76 A violated in 1 structures by 0.04 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1004 (2.28, 8.78, 123.55 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 3.03, residual support = 34.8: O HB2 ASP- 44 - HN ASP- 44 2.85 +/- 0.43 99.897% * 97.0801% (0.73 3.03 34.78) = 99.999% kept HB3 PHE 72 - HN ASP- 44 9.85 +/- 0.32 0.081% * 0.4820% (0.55 0.02 0.02) = 0.000% QG GLN 90 - HN ASP- 44 13.51 +/- 0.70 0.012% * 0.3792% (0.43 0.02 0.02) = 0.000% QG GLU- 15 - HN ASP- 44 15.91 +/- 0.92 0.005% * 0.7790% (0.88 0.02 0.02) = 0.000% QG GLU- 14 - HN ASP- 44 17.56 +/- 1.83 0.004% * 0.5888% (0.67 0.02 0.02) = 0.000% QB MET 11 - HN ASP- 44 23.84 +/- 3.47 0.002% * 0.6909% (0.78 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 1005 (1.70, 8.78, 123.55 ppm): 7 chemical-shift based assignments, quality = 0.69, support = 0.0197, residual support = 0.0197: HB2 LEU 73 - HN ASP- 44 8.29 +/- 0.50 54.441% * 18.1705% (0.73 0.02 0.02) = 64.424% kept QG1 ILE 56 - HN ASP- 44 9.41 +/- 0.37 25.941% * 8.1238% (0.32 0.02 0.02) = 13.724% kept QD LYS+ 106 - HN ASP- 44 11.81 +/- 0.31 6.507% * 23.9221% (0.96 0.02 0.02) = 10.138% kept QD LYS+ 99 - HN ASP- 44 12.85 +/- 0.40 3.895% * 24.5276% (0.98 0.02 0.02) = 6.222% kept HB3 MET 92 - HN ASP- 44 12.46 +/- 0.85 5.116% * 12.1801% (0.49 0.02 0.02) = 4.058% kept HB3 LYS+ 99 - HN ASP- 44 13.14 +/- 0.64 3.558% * 4.9520% (0.20 0.02 0.02) = 1.147% HD2 LYS+ 111 - HN ASP- 44 18.13 +/- 1.01 0.542% * 8.1238% (0.32 0.02 0.02) = 0.287% Distance limit 4.90 A violated in 20 structures by 2.61 A, eliminated. Peak unassigned. Peak 1006 (1.51, 8.78, 123.55 ppm): 5 chemical-shift based assignments, quality = 0.47, support = 0.0196, residual support = 0.0196: HB2 LYS+ 74 - HN ASP- 44 7.64 +/- 0.39 86.220% * 9.9309% (0.38 0.02 0.02) = 74.287% kept QG2 THR 26 - HN ASP- 44 11.21 +/- 0.29 8.793% * 20.7108% (0.78 0.02 0.02) = 15.800% kept HG2 LYS+ 65 - HN ASP- 44 14.19 +/- 1.46 2.623% * 23.3513% (0.88 0.02 0.02) = 5.313% kept QD LYS+ 66 - HN ASP- 44 15.34 +/- 0.90 1.480% * 20.7108% (0.78 0.02 0.02) = 2.660% kept HD2 LYS+ 121 - HN ASP- 44 16.49 +/- 0.21 0.884% * 25.2962% (0.96 0.02 0.02) = 1.940% Distance limit 5.06 A violated in 20 structures by 2.40 A, eliminated. Peak unassigned. Peak 1007 (1.35, 8.78, 123.55 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 3.37, residual support = 34.8: O HB3 ASP- 44 - HN ASP- 44 3.30 +/- 0.39 97.691% * 96.6512% (0.98 3.37 34.78) = 99.989% kept HB3 LEU 80 - HN ASP- 44 7.53 +/- 0.33 0.845% * 0.4246% (0.73 0.02 0.02) = 0.004% QB ALA 84 - HN ASP- 44 8.01 +/- 0.59 0.640% * 0.4246% (0.73 0.02 0.02) = 0.003% HG LEU 98 - HN ASP- 44 8.41 +/- 1.02 0.501% * 0.5161% (0.88 0.02 0.02) = 0.003% HB2 LEU 63 - HN ASP- 44 10.41 +/- 0.28 0.120% * 0.5161% (0.88 0.02 0.02) = 0.001% HB3 PRO 93 - HN ASP- 44 9.89 +/- 0.86 0.159% * 0.3900% (0.67 0.02 0.02) = 0.001% HB2 LEU 31 - HN ASP- 44 12.89 +/- 0.29 0.033% * 0.2846% (0.49 0.02 0.02) = 0.000% QB ALA 124 - HN ASP- 44 16.58 +/- 0.69 0.007% * 0.5732% (0.98 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ASP- 44 18.05 +/- 0.60 0.004% * 0.2195% (0.38 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 1008 (0.75, 8.78, 123.55 ppm): 6 chemical-shift based assignments, quality = 0.781, support = 4.22, residual support = 15.4: QG1 VAL 43 - HN ASP- 44 4.34 +/- 0.41 77.948% * 98.0265% (0.78 4.23 15.45) = 99.839% kept QG2 THR 46 - HN ASP- 44 5.84 +/- 0.63 16.240% * 0.5805% (0.98 0.02 0.02) = 0.123% QG2 VAL 18 - HN ASP- 44 7.46 +/- 0.68 4.062% * 0.5892% (1.00 0.02 0.02) = 0.031% QG1 VAL 41 - HN ASP- 44 8.79 +/- 0.25 1.192% * 0.2882% (0.49 0.02 0.02) = 0.004% QD1 ILE 19 - HN ASP- 44 11.92 +/- 0.69 0.221% * 0.3234% (0.55 0.02 0.02) = 0.001% QD2 LEU 104 - HN ASP- 44 10.86 +/- 0.27 0.337% * 0.1923% (0.32 0.02 0.02) = 0.001% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1009 (0.06, 8.78, 123.55 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 3.76, residual support = 15.5: QG2 VAL 43 - HN ASP- 44 3.40 +/- 0.09 99.397% * 99.2324% (0.38 3.76 15.45) = 99.995% kept QD2 LEU 31 - HN ASP- 44 7.97 +/- 0.22 0.603% * 0.7676% (0.55 0.02 0.02) = 0.005% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1010 (4.84, 9.16, 125.94 ppm): 2 chemical-shift based assignments, quality = 0.23, support = 0.0195, residual support = 0.0195: HA PHE 45 - HN VAL 43 8.02 +/- 0.09 98.331% * 42.0676% (0.24 0.02 0.02) = 97.716% kept HA ASP- 78 - HN VAL 43 15.83 +/- 0.25 1.669% * 57.9324% (0.32 0.02 0.02) = 2.284% Distance limit 4.95 A violated in 20 structures by 3.07 A, eliminated. Peak unassigned. Peak 1011 (5.33, 9.16, 125.94 ppm): 1 chemical-shift based assignment, quality = 0.236, support = 1.5, residual support = 14.9: HA MET 96 - HN VAL 43 4.88 +/- 0.09 100.000% *100.0000% (0.24 1.50 14.91) = 100.000% kept Distance limit 4.93 A violated in 0 structures by 0.02 A, kept. Peak 1012 (2.21, 9.16, 125.94 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 2.96, residual support = 14.9: HB2 MET 96 - HN VAL 43 4.43 +/- 0.30 99.096% * 98.2632% (0.92 2.96 14.91) = 99.996% kept HB VAL 70 - HN VAL 43 11.12 +/- 0.40 0.450% * 0.5635% (0.78 0.02 0.02) = 0.003% QG GLN 17 - HN VAL 43 14.01 +/- 0.58 0.108% * 0.4802% (0.67 0.02 0.02) = 0.001% HG2 GLU- 100 - HN VAL 43 13.23 +/- 0.56 0.159% * 0.2002% (0.28 0.02 0.02) = 0.000% HB3 ASP- 76 - HN VAL 43 13.11 +/- 0.35 0.154% * 0.1425% (0.20 0.02 0.02) = 0.000% HB2 GLU- 25 - HN VAL 43 16.99 +/- 0.19 0.033% * 0.3504% (0.49 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 1013 (1.76, 9.16, 125.94 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 3.83, residual support = 59.0: O HB VAL 43 - HN VAL 43 3.01 +/- 0.27 99.815% * 99.1785% (0.73 3.83 59.02) = 99.999% kept HB2 LYS+ 99 - HN VAL 43 8.86 +/- 0.56 0.177% * 0.3892% (0.55 0.02 0.02) = 0.001% QD LYS+ 81 - HN VAL 43 14.82 +/- 0.89 0.008% * 0.4323% (0.61 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1014 (1.37, 9.16, 125.94 ppm): 10 chemical-shift based assignments, quality = 0.653, support = 5.04, residual support = 27.1: HB VAL 42 - HN VAL 43 4.41 +/- 0.12 56.058% * 93.0615% (0.67 5.18 27.96) = 96.986% kept HG LEU 98 - HN VAL 43 4.90 +/- 1.01 40.145% * 4.0008% (0.20 0.75 0.02) = 2.986% kept HB3 LEU 73 - HN VAL 43 8.32 +/- 1.10 1.890% * 0.4220% (0.78 0.02 0.02) = 0.015% HG3 LYS+ 106 - HN VAL 43 8.76 +/- 0.33 0.933% * 0.5364% (1.00 0.02 0.02) = 0.009% QB ALA 84 - HN VAL 43 9.28 +/- 0.60 0.669% * 0.1750% (0.32 0.02 0.02) = 0.002% HG3 LYS+ 102 - HN VAL 43 12.88 +/- 0.63 0.097% * 0.4503% (0.84 0.02 0.02) = 0.001% HB3 PRO 93 - HN VAL 43 12.41 +/- 0.50 0.117% * 0.2023% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN VAL 43 15.71 +/- 0.43 0.028% * 0.4977% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN VAL 43 14.96 +/- 0.27 0.038% * 0.2944% (0.55 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN VAL 43 16.10 +/- 0.65 0.024% * 0.3596% (0.67 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 1015 (0.75, 9.16, 125.94 ppm): 6 chemical-shift based assignments, quality = 0.783, support = 4.72, residual support = 59.0: QG1 VAL 43 - HN VAL 43 2.23 +/- 0.41 99.361% * 98.2277% (0.78 4.72 59.02) = 99.998% kept QG1 VAL 41 - HN VAL 43 6.22 +/- 0.24 0.408% * 0.2589% (0.49 0.02 2.30) = 0.001% QD2 LEU 104 - HN VAL 43 7.38 +/- 0.26 0.154% * 0.1726% (0.32 0.02 0.02) = 0.000% QG2 THR 46 - HN VAL 43 9.13 +/- 0.65 0.039% * 0.5213% (0.98 0.02 0.02) = 0.000% QG2 VAL 18 - HN VAL 43 9.32 +/- 0.64 0.035% * 0.5291% (1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HN VAL 43 13.37 +/- 0.73 0.004% * 0.2904% (0.55 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 1016 (0.56, 9.16, 125.94 ppm): 6 chemical-shift based assignments, quality = 0.485, support = 2.16, residual support = 2.29: QG2 VAL 41 - HN VAL 43 4.36 +/- 0.20 52.311% * 96.7830% (0.49 2.17 2.30) = 99.595% kept QD2 LEU 98 - HN VAL 43 4.65 +/- 0.97 39.945% * 0.4318% (0.24 0.02 0.02) = 0.339% QD1 LEU 80 - HN VAL 43 6.97 +/- 0.92 4.341% * 0.4318% (0.24 0.02 0.02) = 0.037% QD1 LEU 73 - HN VAL 43 7.26 +/- 0.36 2.488% * 0.3012% (0.16 0.02 0.02) = 0.015% QD2 LEU 63 - HN VAL 43 10.28 +/- 0.27 0.297% * 1.7510% (0.96 0.02 0.02) = 0.010% QD1 LEU 63 - HN VAL 43 9.29 +/- 0.85 0.618% * 0.3012% (0.16 0.02 0.02) = 0.004% Distance limit 4.68 A violated in 0 structures by 0.01 A, kept. Peak 1017 (0.37, 9.16, 125.94 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 4.63, residual support = 28.0: QG1 VAL 42 - HN VAL 43 2.88 +/- 0.42 99.970% * 99.3375% (0.92 4.63 27.96) = 100.000% kept QB ALA 47 - HN VAL 43 13.24 +/- 0.18 0.015% * 0.4627% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN VAL 43 13.87 +/- 1.12 0.015% * 0.1998% (0.43 0.02 0.02) = 0.000% Distance limit 4.15 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 = 0.85, support = 0.02, residual support = 0.02: QG2 VAL 83 - HN VAL 43 6.29 +/- 0.43 45.600% * 44.0634% (1.00 0.02 0.02) = 58.007% kept QD1 ILE 89 - HN VAL 43 7.09 +/- 0.16 22.073% * 34.4886% (0.78 0.02 0.02) = 21.977% kept QD2 LEU 31 - HN VAL 43 6.64 +/- 0.17 32.326% * 21.4480% (0.49 0.02 0.02) = 20.016% kept Distance limit 4.37 A violated in 20 structures by 1.11 A, eliminated. Peak unassigned. Peak 1019 (1.83, 8.95, 126.35 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 5.24, residual support = 17.7: HB VAL 41 - HN VAL 42 4.13 +/- 0.19 98.686% * 98.5707% (0.92 5.25 17.73) = 99.995% kept HG12 ILE 103 - HN VAL 42 9.00 +/- 0.35 0.969% * 0.4072% (1.00 0.02 0.02) = 0.004% HG LEU 123 - HN VAL 42 11.84 +/- 0.95 0.202% * 0.3187% (0.78 0.02 0.02) = 0.001% QB LYS+ 66 - HN VAL 42 12.70 +/- 0.29 0.123% * 0.2716% (0.67 0.02 0.02) = 0.000% HG2 PRO 93 - HN VAL 42 17.88 +/- 0.75 0.016% * 0.1132% (0.28 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 42 21.70 +/- 0.74 0.005% * 0.3187% (0.78 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 1020 (1.38, 8.95, 126.35 ppm): 9 chemical-shift based assignments, quality = 0.956, support = 4.97, residual support = 83.5: O HB VAL 42 - HN VAL 42 2.34 +/- 0.06 98.823% * 97.5835% (0.96 4.97 83.46) = 99.996% kept HB3 LEU 73 - HN VAL 42 5.67 +/- 0.95 0.857% * 0.3623% (0.88 0.02 2.49) = 0.003% QB LEU 98 - HN VAL 42 6.21 +/- 0.31 0.302% * 0.1141% (0.28 0.02 0.66) = 0.000% HG3 LYS+ 33 - HN VAL 42 11.46 +/- 0.31 0.007% * 0.4085% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN VAL 42 12.13 +/- 0.31 0.005% * 0.2242% (0.55 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN VAL 42 13.90 +/- 0.74 0.002% * 0.3429% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN VAL 42 14.23 +/- 0.65 0.002% * 0.3925% (0.96 0.02 0.02) = 0.000% QB ALA 12 - HN VAL 42 17.99 +/- 2.16 0.001% * 0.2738% (0.67 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN VAL 42 17.64 +/- 0.52 0.001% * 0.2981% (0.73 0.02 0.02) = 0.000% Distance limit 3.86 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 = 0.956, support = 0.861, residual support = 1.32: QD1 LEU 40 - HN VAL 42 4.31 +/- 0.48 97.719% * 98.0833% (0.96 0.86 1.32) = 99.966% kept QD2 LEU 67 - HN VAL 42 8.75 +/- 0.94 2.211% * 1.4452% (0.61 0.02 0.02) = 0.033% QG1 VAL 108 - HN VAL 42 15.06 +/- 0.80 0.070% * 0.4715% (0.20 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 1022 (0.75, 8.95, 126.35 ppm): 6 chemical-shift based assignments, quality = 0.673, support = 4.61, residual support = 24.2: QG1 VAL 43 - HN VAL 42 4.37 +/- 0.85 54.612% * 56.2808% (0.78 4.27 27.96) = 63.012% kept QG1 VAL 41 - HN VAL 42 4.43 +/- 0.06 42.178% * 42.7596% (0.49 5.21 17.73) = 36.974% kept QG2 VAL 18 - HN VAL 42 8.14 +/- 0.66 1.295% * 0.3355% (1.00 0.02 0.02) = 0.009% QD2 LEU 104 - HN VAL 42 7.81 +/- 0.33 1.489% * 0.1095% (0.32 0.02 0.02) = 0.003% QG2 THR 46 - HN VAL 42 11.02 +/- 0.68 0.194% * 0.3305% (0.98 0.02 0.02) = 0.001% QD1 ILE 19 - HN VAL 42 10.80 +/- 0.80 0.230% * 0.1841% (0.55 0.02 0.02) = 0.001% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 1023 (0.56, 8.95, 126.35 ppm): 6 chemical-shift based assignments, quality = 0.487, support = 5.68, residual support = 17.7: QG2 VAL 41 - HN VAL 42 3.17 +/- 0.19 85.206% * 98.7452% (0.49 5.68 17.73) = 99.975% kept QD1 LEU 73 - HN VAL 42 4.69 +/- 0.29 9.143% * 0.1175% (0.16 0.02 2.49) = 0.013% QD2 LEU 98 - HN VAL 42 5.52 +/- 0.97 4.803% * 0.1684% (0.24 0.02 0.66) = 0.010% QD1 LEU 80 - HN VAL 42 7.44 +/- 0.57 0.628% * 0.1684% (0.24 0.02 0.02) = 0.001% QD2 LEU 63 - HN VAL 42 9.95 +/- 0.28 0.094% * 0.6829% (0.96 0.02 0.02) = 0.001% QD1 LEU 63 - HN VAL 42 9.57 +/- 0.64 0.127% * 0.1175% (0.16 0.02 0.02) = 0.000% Distance limit 3.72 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 = 0.726, support = 4.68, residual support = 83.5: QG1 VAL 42 - HN VAL 42 3.62 +/- 0.19 99.968% * 99.1008% (0.73 4.68 83.46) = 100.000% kept HG2 LYS+ 112 - HN VAL 42 15.68 +/- 1.14 0.017% * 0.5806% (1.00 0.02 0.02) = 0.000% QB ALA 47 - HN VAL 42 15.88 +/- 0.14 0.015% * 0.3186% (0.55 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 1025 (0.15, 8.95, 126.35 ppm): 2 chemical-shift based assignments, quality = 0.325, support = 4.68, residual support = 83.5: QG2 VAL 42 - HN VAL 42 2.90 +/- 0.26 97.304% * 99.7839% (0.32 4.68 83.46) = 99.994% kept QG2 VAL 75 - HN VAL 42 5.50 +/- 0.46 2.696% * 0.2161% (0.16 0.02 0.02) = 0.006% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1026 (1.82, 9.02, 128.16 ppm): 9 chemical-shift based assignments, quality = 0.783, support = 4.07, residual support = 61.6: O HB VAL 41 - HN VAL 41 3.08 +/- 0.36 98.466% * 97.5202% (0.78 4.07 61.57) = 99.996% kept HG12 ILE 103 - HN VAL 41 7.88 +/- 0.32 0.468% * 0.3343% (0.55 0.02 0.02) = 0.002% HB2 LEU 71 - HN VAL 41 7.67 +/- 0.80 0.742% * 0.1988% (0.32 0.02 0.02) = 0.002% QB LYS+ 102 - HN VAL 41 8.93 +/- 0.85 0.259% * 0.3343% (0.55 0.02 0.02) = 0.001% QB LYS+ 66 - HN VAL 41 14.20 +/- 0.37 0.012% * 0.6001% (0.98 0.02 0.02) = 0.000% HG LEU 123 - HN VAL 41 11.84 +/- 0.75 0.042% * 0.1212% (0.20 0.02 0.02) = 0.000% QB LYS+ 65 - HN VAL 41 15.21 +/- 0.32 0.008% * 0.2298% (0.38 0.02 0.02) = 0.000% HG2 PRO 93 - HN VAL 41 20.57 +/- 0.55 0.001% * 0.5403% (0.88 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 41 24.79 +/- 0.88 0.000% * 0.1212% (0.20 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1027 (1.43, 9.02, 128.16 ppm): 9 chemical-shift based assignments, quality = 0.599, support = 0.0191, residual support = 0.0191: HG LEU 73 - HN VAL 41 8.73 +/- 0.32 49.765% * 5.6044% (0.32 0.02 0.02) = 35.579% kept HB3 LEU 67 - HN VAL 41 10.58 +/- 0.36 15.980% * 15.2344% (0.88 0.02 0.02) = 31.055% kept HG LEU 80 - HN VAL 41 13.25 +/- 0.75 4.361% * 15.9356% (0.92 0.02 0.02) = 8.865% kept QB ALA 61 - HN VAL 41 13.31 +/- 0.31 3.977% * 17.1767% (1.00 0.02 0.02) = 8.715% kept HG2 LYS+ 102 - HN VAL 41 10.41 +/- 0.83 18.531% * 3.4163% (0.20 0.02 0.02) = 8.076% kept HG12 ILE 19 - HN VAL 41 15.20 +/- 0.55 1.841% * 13.5117% (0.78 0.02 0.02) = 3.174% kept QG LYS+ 66 - HN VAL 41 16.06 +/- 0.47 1.318% * 10.4704% (0.61 0.02 0.02) = 1.761% HB2 LEU 80 - HN VAL 41 13.53 +/- 0.32 3.607% * 3.4163% (0.20 0.02 0.02) = 1.572% QB ALA 110 - HN VAL 41 18.16 +/- 0.45 0.619% * 15.2344% (0.88 0.02 0.02) = 1.203% Distance limit 3.99 A violated in 20 structures by 3.84 A, eliminated. Peak unassigned. Peak 1028 (1.28, 9.02, 128.16 ppm): 4 chemical-shift based assignments, quality = 0.783, support = 0.987, residual support = 6.28: QB ALA 34 - HN VAL 41 4.14 +/- 0.24 99.508% * 95.7778% (0.78 0.99 6.28) = 99.995% kept HG3 LYS+ 38 - HN VAL 41 10.61 +/- 0.23 0.375% * 0.5846% (0.24 0.02 0.02) = 0.002% QG2 THR 23 - HN VAL 41 13.79 +/- 0.48 0.076% * 2.4306% (0.98 0.02 0.02) = 0.002% QG2 ILE 56 - HN VAL 41 15.51 +/- 0.58 0.040% * 1.2070% (0.49 0.02 0.02) = 0.001% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 1029 (0.98, 9.02, 128.16 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 3.28, residual support = 11.1: QD2 LEU 40 - HN VAL 41 2.28 +/- 0.56 99.609% * 97.5310% (0.84 3.28 11.09) = 99.998% kept QD1 LEU 67 - HN VAL 41 8.52 +/- 0.88 0.106% * 0.6282% (0.88 0.02 0.02) = 0.001% QG2 ILE 103 - HN VAL 41 8.77 +/- 0.22 0.071% * 0.6977% (0.98 0.02 0.02) = 0.001% QD2 LEU 71 - HN VAL 41 8.65 +/- 0.91 0.094% * 0.2671% (0.38 0.02 0.02) = 0.000% QD1 ILE 103 - HN VAL 41 8.15 +/- 0.32 0.117% * 0.1678% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN VAL 41 14.96 +/- 0.42 0.003% * 0.7082% (1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 1030 (0.76, 9.02, 128.16 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.11, residual support = 61.6: QG1 VAL 41 - HN VAL 41 2.10 +/- 0.24 99.168% * 98.8973% (1.00 4.11 61.57) = 99.998% kept QG1 VAL 43 - HN VAL 41 5.66 +/- 0.94 0.444% * 0.4244% (0.88 0.02 2.30) = 0.002% QD2 LEU 73 - HN VAL 41 5.49 +/- 0.25 0.360% * 0.0791% (0.16 0.02 0.02) = 0.000% HG LEU 31 - HN VAL 41 8.66 +/- 0.38 0.022% * 0.1561% (0.32 0.02 0.02) = 0.000% QG2 VAL 18 - HN VAL 41 11.45 +/- 0.61 0.005% * 0.2626% (0.55 0.02 0.02) = 0.000% QG2 THR 46 - HN VAL 41 14.14 +/- 0.67 0.001% * 0.1805% (0.38 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1031 (0.56, 9.02, 128.16 ppm): 6 chemical-shift based assignments, quality = 0.478, support = 3.97, residual support = 60.1: QG2 VAL 41 - HN VAL 41 3.59 +/- 0.31 76.870% * 87.3723% (0.49 4.07 61.57) = 96.660% kept QD2 LEU 98 - HN VAL 41 4.89 +/- 0.89 20.522% * 11.2862% (0.24 1.09 17.15) = 3.333% kept QD1 LEU 73 - HN VAL 41 6.54 +/- 0.38 2.195% * 0.1451% (0.16 0.02 0.02) = 0.005% QD2 LEU 63 - HN VAL 41 11.13 +/- 0.45 0.099% * 0.8433% (0.96 0.02 0.02) = 0.001% QD1 LEU 80 - HN VAL 41 9.76 +/- 0.73 0.221% * 0.2080% (0.24 0.02 0.02) = 0.001% QD1 LEU 63 - HN VAL 41 11.26 +/- 0.73 0.093% * 0.1451% (0.16 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 1032 (0.21, 9.02, 128.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1033 (4.04, 8.88, 128.13 ppm): 2 chemical-shift based assignments, quality = 0.865, support = 0.02, residual support = 0.02: HB2 SER 37 - HN LEU 40 7.16 +/- 0.55 77.988% * 46.6301% (0.84 0.02 0.02) = 75.583% kept HA1 GLY 16 - HN LEU 40 9.11 +/- 0.98 22.012% * 53.3699% (0.96 0.02 0.02) = 24.417% kept Distance limit 4.95 A violated in 20 structures by 1.90 A, eliminated. Peak unassigned. Peak 1034 (3.84, 8.88, 128.13 ppm): 5 chemical-shift based assignments, quality = 0.86, support = 0.0195, residual support = 0.0195: HA GLN 30 - HN LEU 40 10.01 +/- 0.46 93.068% * 31.2158% (0.88 0.02 0.02) = 97.395% kept HB3 SER 82 - HN LEU 40 18.84 +/- 0.68 2.215% * 19.3158% (0.55 0.02 0.02) = 1.434% QB SER 13 - HN LEU 40 17.24 +/- 1.23 3.988% * 5.8178% (0.16 0.02 0.02) = 0.778% HD3 PRO 52 - HN LEU 40 28.25 +/- 0.70 0.191% * 33.8157% (0.96 0.02 0.02) = 0.216% HB2 CYS 53 - HN LEU 40 23.74 +/- 0.31 0.538% * 9.8348% (0.28 0.02 0.02) = 0.177% Distance limit 4.92 A violated in 20 structures by 5.08 A, eliminated. Peak unassigned. Peak 1035 (2.99, 8.88, 128.13 ppm): 4 chemical-shift based assignments, quality = 0.278, support = 0.863, residual support = 10.4: QE LYS+ 99 - HN LEU 40 4.26 +/- 0.69 98.844% * 84.7656% (0.28 0.86 10.37) = 99.914% kept HB2 PHE 97 - HN LEU 40 10.02 +/- 0.74 0.899% * 6.5193% (0.92 0.02 1.30) = 0.070% HB3 TRP 27 - HN LEU 40 12.83 +/- 0.31 0.179% * 6.7515% (0.96 0.02 0.02) = 0.014% QE LYS+ 106 - HN LEU 40 14.98 +/- 1.28 0.077% * 1.9636% (0.28 0.02 0.02) = 0.002% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 1036 (1.93, 8.88, 128.13 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 4.83, residual support = 88.2: O HB2 LEU 40 - HN LEU 40 2.38 +/- 0.32 99.995% * 99.3142% (0.92 4.83 88.23) = 100.000% kept HB3 MET 96 - HN LEU 40 14.13 +/- 0.15 0.003% * 0.3721% (0.84 0.02 0.02) = 0.000% HB3 GLU- 14 - HN LEU 40 16.56 +/- 1.87 0.001% * 0.1672% (0.38 0.02 0.02) = 0.000% HG3 MET 11 - HN LEU 40 23.22 +/- 2.54 0.000% * 0.0733% (0.16 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN LEU 40 26.64 +/- 0.42 0.000% * 0.0733% (0.16 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1037 (1.46, 8.88, 128.13 ppm): 8 chemical-shift based assignments, quality = 0.424, support = 4.66, residual support = 88.2: O HB3 LEU 40 - HN LEU 40 2.71 +/- 0.29 91.910% * 25.8705% (0.32 4.58 88.23) = 80.527% kept HG LEU 40 - HN LEU 40 4.29 +/- 0.22 7.888% * 72.8876% (0.84 5.01 88.23) = 19.471% kept HG LEU 67 - HN LEU 40 8.63 +/- 0.83 0.109% * 0.3328% (0.96 0.02 0.02) = 0.001% HG LEU 73 - HN LEU 40 9.34 +/- 0.81 0.070% * 0.0573% (0.16 0.02 0.02) = 0.000% QB ALA 120 - HN LEU 40 12.33 +/- 0.35 0.012% * 0.2322% (0.67 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 40 13.89 +/- 1.20 0.007% * 0.0968% (0.28 0.02 0.02) = 0.000% HB3 LEU 115 - HN LEU 40 17.31 +/- 0.68 0.002% * 0.2908% (0.84 0.02 0.02) = 0.000% HG LEU 115 - HN LEU 40 17.19 +/- 0.89 0.002% * 0.2322% (0.67 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1038 (1.28, 8.88, 128.13 ppm): 4 chemical-shift based assignments, quality = 0.783, support = 1.53, residual support = 1.52: QB ALA 34 - HN LEU 40 4.13 +/- 0.09 98.831% * 97.2284% (0.78 1.53 1.52) = 99.995% kept HG3 LYS+ 38 - HN LEU 40 8.74 +/- 0.07 1.116% * 0.3837% (0.24 0.02 0.02) = 0.004% QG2 THR 23 - HN LEU 40 15.52 +/- 0.35 0.036% * 1.5956% (0.98 0.02 0.02) = 0.001% QG2 ILE 56 - HN LEU 40 17.72 +/- 0.59 0.016% * 0.7923% (0.49 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.09 A, kept. Peak 1039 (0.85, 8.88, 128.13 ppm): 5 chemical-shift based assignments, quality = 0.718, support = 0.692, residual support = 21.8: QG1 VAL 70 - HN LEU 40 4.43 +/- 0.32 75.453% * 51.9717% (0.67 0.75 26.55) = 81.876% kept QD1 LEU 71 - HN LEU 40 5.79 +/- 0.62 19.842% * 43.2948% (0.96 0.44 0.13) = 17.936% kept QD1 LEU 123 - HN LEU 40 7.53 +/- 1.07 4.020% * 1.9865% (0.96 0.02 0.02) = 0.167% HB3 LEU 104 - HN LEU 40 10.62 +/- 0.69 0.440% * 1.7356% (0.84 0.02 0.02) = 0.016% QG1 VAL 18 - HN LEU 40 11.88 +/- 0.99 0.245% * 1.0114% (0.49 0.02 0.02) = 0.005% Distance limit 4.45 A violated in 0 structures by 0.01 A, kept. Peak 1040 (0.97, 8.88, 128.13 ppm): 7 chemical-shift based assignments, quality = 0.293, support = 4.59, residual support = 81.2: QD2 LEU 40 - HN LEU 40 4.21 +/- 0.18 81.869% * 53.0316% (0.24 4.90 88.23) = 92.010% kept QD2 LEU 71 - HN LEU 40 6.35 +/- 0.60 8.406% * 44.4921% (0.96 1.01 0.13) = 7.926% kept QD1 LEU 67 - HN LEU 40 6.31 +/- 0.42 7.819% * 0.2554% (0.28 0.02 0.02) = 0.042% QG2 ILE 119 - HN LEU 40 8.21 +/- 0.35 1.568% * 0.5017% (0.55 0.02 0.02) = 0.017% QD1 ILE 103 - HN LEU 40 11.93 +/- 0.34 0.166% * 0.7673% (0.84 0.02 0.02) = 0.003% QG2 ILE 103 - HN LEU 40 12.22 +/- 0.32 0.143% * 0.3946% (0.43 0.02 0.02) = 0.001% HG3 LYS+ 74 - HN LEU 40 15.95 +/- 0.63 0.029% * 0.5572% (0.61 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 1041 (0.20, 8.88, 128.13 ppm): 1 chemical-shift based assignment, quality = 0.278, support = 4.89, residual support = 26.5: QG2 VAL 70 - HN LEU 40 2.46 +/- 0.34 100.000% *100.0000% (0.28 4.89 26.55) = 100.000% kept Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 1042 (4.11, 7.75, 114.55 ppm): 4 chemical-shift based assignments, quality = 0.596, support = 0.0197, residual support = 0.0197: HA GLU- 36 - HN THR 39 6.16 +/- 0.09 98.856% * 19.5968% (0.61 0.02 0.02) = 98.283% kept HA ALA 124 - HN THR 39 13.32 +/- 1.00 1.082% * 29.8255% (0.92 0.02 0.02) = 1.637% HA LYS+ 81 - HN THR 39 21.80 +/- 0.34 0.051% * 25.2889% (0.78 0.02 0.02) = 0.066% HA ARG+ 54 - HN THR 39 27.92 +/- 0.46 0.012% * 25.2889% (0.78 0.02 0.02) = 0.015% Distance limit 4.68 A violated in 20 structures by 1.48 A, eliminated. Peak unassigned. Peak 1043 (4.42, 7.75, 114.55 ppm): 7 chemical-shift based assignments, quality = 0.73, support = 2.53, residual support = 5.3: HA SER 37 - HN THR 39 4.39 +/- 0.08 78.485% * 63.4214% (0.78 2.49 3.69) = 87.162% kept HA LEU 40 - HN THR 39 5.45 +/- 0.05 21.415% * 34.2325% (0.38 2.80 16.25) = 12.837% kept HA GLU- 15 - HN THR 39 15.25 +/- 1.04 0.050% * 0.4340% (0.67 0.02 0.02) = 0.000% HA GLN 17 - HN THR 39 16.18 +/- 0.75 0.033% * 0.5093% (0.78 0.02 0.02) = 0.000% HA SER 13 - HN THR 39 20.19 +/- 1.45 0.009% * 0.4340% (0.67 0.02 0.02) = 0.000% HA PRO 58 - HN THR 39 21.82 +/- 0.32 0.005% * 0.3946% (0.61 0.02 0.02) = 0.000% HA THR 46 - HN THR 39 23.62 +/- 0.24 0.003% * 0.5742% (0.88 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 1044 (3.84, 7.75, 114.55 ppm): 5 chemical-shift based assignments, quality = 0.877, support = 0.0199, residual support = 0.0199: HA GLN 30 - HN THR 39 8.09 +/- 0.40 98.438% * 31.2158% (0.88 0.02 0.02) = 99.346% kept HB3 SER 82 - HN THR 39 18.47 +/- 0.73 0.743% * 19.3158% (0.55 0.02 0.02) = 0.464% QB SER 13 - HN THR 39 18.86 +/- 1.42 0.719% * 5.8178% (0.16 0.02 0.02) = 0.135% HD3 PRO 52 - HN THR 39 31.55 +/- 0.73 0.029% * 33.8157% (0.96 0.02 0.02) = 0.032% HB2 CYS 53 - HN THR 39 27.14 +/- 0.39 0.071% * 9.8348% (0.28 0.02 0.02) = 0.023% Distance limit 3.35 A violated in 20 structures by 4.74 A, eliminated. Peak unassigned. Peak 1045 (1.27, 7.75, 114.55 ppm): 6 chemical-shift based assignments, quality = 0.814, support = 1.84, residual support = 14.0: QB ALA 34 - HN THR 39 3.01 +/- 0.15 72.325% * 19.7736% (1.00 0.99 9.62) = 73.803% kept QG2 THR 39 - HN THR 39 3.60 +/- 0.04 25.276% * 13.8603% (0.20 3.48 28.52) = 18.079% kept HG3 LYS+ 38 - HN THR 39 5.32 +/- 0.13 2.396% * 65.6577% (0.55 5.97 22.04) = 8.118% kept QG2 THR 23 - HN THR 39 16.14 +/- 0.26 0.003% * 0.2924% (0.73 0.02 0.02) = 0.000% QG2 ILE 56 - HN THR 39 20.85 +/- 0.62 0.001% * 0.3364% (0.84 0.02 0.02) = 0.000% QB ALA 91 - HN THR 39 23.07 +/- 0.44 0.000% * 0.0797% (0.20 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 1046 (3.79, 7.88, 117.58 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 6.08, residual support = 206.1: O HA LYS+ 38 - HN LYS+ 38 2.22 +/- 0.01 99.061% * 99.6332% (0.61 6.08 206.09) = 99.999% kept HA GLU- 100 - HN LYS+ 38 5.32 +/- 0.87 0.938% * 0.1504% (0.28 0.02 0.02) = 0.001% HA VAL 83 - HN LYS+ 38 17.60 +/- 0.49 0.000% * 0.1275% (0.24 0.02 0.02) = 0.000% HD2 PRO 58 - HN LYS+ 38 26.92 +/- 0.34 0.000% * 0.0889% (0.16 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 1047 (2.18, 7.88, 117.58 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.63, residual support = 206.1: O HB2 LYS+ 38 - HN LYS+ 38 3.71 +/- 0.38 99.954% * 99.7441% (1.00 5.63 206.09) = 100.000% kept HG3 GLU- 29 - HN LYS+ 38 13.81 +/- 0.48 0.045% * 0.1724% (0.49 0.02 0.02) = 0.000% HB2 GLN 90 - HN LYS+ 38 28.44 +/- 0.95 0.001% * 0.0835% (0.24 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 1048 (1.89, 7.88, 117.58 ppm): 5 chemical-shift based assignments, quality = 0.783, support = 5.21, residual support = 206.1: O HB3 LYS+ 38 - HN LYS+ 38 3.66 +/- 0.31 99.808% * 98.4113% (0.78 5.21 206.09) = 99.999% kept HB3 GLN 30 - HN LYS+ 38 10.76 +/- 0.77 0.190% * 0.4734% (0.98 0.02 0.02) = 0.001% HB3 PRO 58 - HN LYS+ 38 26.19 +/- 0.33 0.001% * 0.3780% (0.78 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 38 28.76 +/- 1.43 0.000% * 0.4734% (0.98 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 38 28.61 +/- 0.52 0.000% * 0.2638% (0.55 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 1049 (1.31, 7.88, 117.58 ppm): 4 chemical-shift based assignments, quality = 0.375, support = 5.52, residual support = 206.1: HG2 LYS+ 38 - HN LYS+ 38 3.05 +/- 0.16 98.743% * 98.1068% (0.38 5.52 206.09) = 99.997% kept HG2 LYS+ 99 - HN LYS+ 38 6.58 +/- 0.61 1.255% * 0.2231% (0.24 0.02 0.02) = 0.003% QG2 THR 77 - HN LYS+ 38 19.71 +/- 0.38 0.001% * 0.8351% (0.88 0.02 0.02) = 0.000% QB ALA 88 - HN LYS+ 38 20.65 +/- 0.52 0.001% * 0.8351% (0.88 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1050 (2.18, 7.75, 114.55 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.29, residual support = 22.0: HB2 LYS+ 38 - HN THR 39 4.41 +/- 0.15 99.867% * 99.7276% (1.00 5.29 22.04) = 100.000% kept HG3 GLU- 29 - HN THR 39 13.47 +/- 0.55 0.131% * 0.1835% (0.49 0.02 0.02) = 0.000% HB2 GLN 90 - HN THR 39 27.10 +/- 0.88 0.002% * 0.0889% (0.24 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 1051 (3.87, 7.91, 112.05 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 2.73, residual support = 24.1: O HB3 SER 37 - HN SER 37 3.27 +/- 0.49 92.344% * 97.1396% (0.98 2.74 24.16) = 99.939% kept HB THR 39 - HN SER 37 5.11 +/- 0.09 7.649% * 0.7099% (0.98 0.02 3.69) = 0.060% QB SER 13 - HN SER 37 19.86 +/- 1.57 0.003% * 0.6924% (0.96 0.02 0.02) = 0.000% HB3 SER 82 - HN SER 37 18.70 +/- 0.72 0.003% * 0.3955% (0.55 0.02 0.02) = 0.000% HA ILE 89 - HN SER 37 24.82 +/- 0.35 0.001% * 0.7099% (0.98 0.02 0.02) = 0.000% HB THR 118 - HN SER 37 22.13 +/- 0.35 0.001% * 0.3525% (0.49 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 1052 (2.15, 7.91, 112.05 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.7, residual support = 11.2: QB GLU- 36 - HN SER 37 3.31 +/- 0.21 99.876% * 98.7539% (1.00 3.70 11.22) = 100.000% kept HB3 GLU- 29 - HN SER 37 11.49 +/- 0.44 0.063% * 0.3877% (0.73 0.02 0.02) = 0.000% HG3 GLU- 29 - HN SER 37 11.67 +/- 0.49 0.059% * 0.1057% (0.20 0.02 0.02) = 0.000% HB3 GLU- 79 - HN SER 37 21.42 +/- 0.63 0.001% * 0.5233% (0.98 0.02 0.02) = 0.000% HB2 GLN 90 - HN SER 37 28.41 +/- 0.94 0.000% * 0.2294% (0.43 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 1053 (1.30, 7.91, 112.05 ppm): 2 chemical-shift based assignments, quality = 0.859, support = 0.02, residual support = 0.02: QG2 THR 77 - HN SER 37 19.52 +/- 0.34 60.329% * 66.8188% (0.98 0.02 0.02) = 75.384% kept QB ALA 88 - HN SER 37 20.94 +/- 0.45 39.671% * 33.1812% (0.49 0.02 0.02) = 24.616% kept Distance limit 4.92 A violated in 20 structures by 13.01 A, eliminated. Peak unassigned. Peak 1054 (2.93, 7.76, 119.36 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 5.84, residual support = 41.3: HB2 ASN 35 - HN GLU- 36 3.35 +/- 0.22 92.965% * 96.9174% (0.38 5.84 41.36) = 99.950% kept QE LYS+ 33 - HN GLU- 36 5.60 +/- 0.80 6.992% * 0.6421% (0.73 0.02 0.02) = 0.050% HB2 ASN 28 - HN GLU- 36 12.60 +/- 0.19 0.035% * 0.7803% (0.88 0.02 0.02) = 0.000% HB2 ASP- 86 - HN GLU- 36 16.46 +/- 0.43 0.007% * 0.7803% (0.88 0.02 0.02) = 0.000% QE LYS+ 65 - HN GLU- 36 22.42 +/- 1.03 0.001% * 0.8798% (1.00 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1055 (2.47, 7.76, 119.36 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 4.46, residual support = 68.8: HG2 GLU- 36 - HN GLU- 36 3.04 +/- 0.52 99.998% * 99.7062% (0.92 4.46 68.76) = 100.000% kept HG3 MET 96 - HN GLU- 36 19.63 +/- 0.50 0.002% * 0.2938% (0.61 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1056 (2.14, 7.76, 119.36 ppm): 3 chemical-shift based assignments, quality = 0.783, support = 7.0, residual support = 68.8: O QB GLU- 36 - HN GLU- 36 2.19 +/- 0.09 99.992% * 99.5613% (0.78 7.00 68.76) = 100.000% kept HB3 GLU- 29 - HN GLU- 36 10.69 +/- 0.38 0.008% * 0.1180% (0.32 0.02 0.02) = 0.000% HB3 GLU- 79 - HN GLU- 36 20.90 +/- 0.73 0.000% * 0.3207% (0.88 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1057 (2.29, 7.76, 119.36 ppm): 6 chemical-shift based assignments, quality = 0.375, support = 4.46, residual support = 68.8: HG3 GLU- 36 - HN GLU- 36 3.90 +/- 0.10 99.966% * 97.8964% (0.38 4.46 68.76) = 100.000% kept QG GLU- 15 - HN GLU- 36 15.89 +/- 1.24 0.025% * 0.1924% (0.16 0.02 0.02) = 0.000% QB MET 11 - HN GLU- 36 23.17 +/- 2.81 0.003% * 0.9155% (0.78 0.02 0.02) = 0.000% HB2 GLU- 79 - HN GLU- 36 22.20 +/- 0.85 0.003% * 0.2315% (0.20 0.02 0.02) = 0.000% QG GLU- 114 - HN GLU- 36 23.78 +/- 0.57 0.002% * 0.3252% (0.28 0.02 0.02) = 0.000% HG2 MET 92 - HN GLU- 36 30.30 +/- 0.91 0.000% * 0.4390% (0.38 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 1058 (3.55, 6.53, 110.12 ppm): 2 chemical-shift based assignments, quality = 0.272, support = 0.0196, residual support = 0.0196: HB2 TRP 27 - HD22 ASN 35 14.09 +/- 1.00 97.991% * 50.0000% (0.28 0.02 0.02) = 97.991% kept HD2 PRO 93 - HD22 ASN 35 27.01 +/- 1.18 2.009% * 50.0000% (0.28 0.02 0.02) = 2.009% Distance limit 5.25 A violated in 20 structures by 8.84 A, eliminated. Peak unassigned. Peak 1059 (2.94, 6.53, 110.12 ppm): 5 chemical-shift based assignments, quality = 0.546, support = 3.5, residual support = 48.4: O HB2 ASN 35 - HD22 ASN 35 3.52 +/- 0.15 99.672% * 96.7810% (0.55 3.50 48.37) = 99.998% kept QE LYS+ 33 - HD22 ASN 35 10.31 +/- 0.97 0.237% * 0.5536% (0.55 0.02 2.67) = 0.001% HB2 ASP- 86 - HD22 ASN 35 12.78 +/- 1.16 0.049% * 0.9936% (0.98 0.02 0.02) = 0.001% HB2 ASN 28 - HD22 ASN 35 13.05 +/- 0.74 0.041% * 0.7361% (0.73 0.02 0.02) = 0.000% QE LYS+ 65 - HD22 ASN 35 24.85 +/- 1.08 0.001% * 0.9358% (0.92 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 1060 (3.99, 7.37, 110.13 ppm): 8 chemical-shift based assignments, quality = 0.546, support = 1.34, residual support = 3.56: HA GLN 32 - HD21 ASN 35 3.74 +/- 0.46 96.878% * 89.1094% (0.55 1.34 3.56) = 99.958% kept HA LYS+ 33 - HD21 ASN 35 7.09 +/- 0.17 2.567% * 1.0476% (0.43 0.02 2.67) = 0.031% HA GLU- 29 - HD21 ASN 35 9.01 +/- 0.52 0.520% * 1.6266% (0.67 0.02 0.02) = 0.010% HB2 SER 82 - HD21 ASN 35 15.39 +/- 1.85 0.024% * 2.0370% (0.83 0.02 0.02) = 0.001% HA ALA 88 - HD21 ASN 35 19.03 +/- 1.18 0.006% * 1.4792% (0.61 0.02 0.02) = 0.000% HA VAL 18 - HD21 ASN 35 19.92 +/- 0.99 0.005% * 1.7709% (0.73 0.02 0.02) = 0.000% HA SER 48 - HD21 ASN 35 27.75 +/- 1.60 0.001% * 2.2512% (0.92 0.02 0.02) = 0.000% HD2 PRO 52 - HD21 ASN 35 30.88 +/- 1.47 0.000% * 0.6781% (0.28 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 1061 (2.93, 7.37, 110.13 ppm): 5 chemical-shift based assignments, quality = 0.324, support = 3.5, residual support = 48.4: O HB2 ASN 35 - HD21 ASN 35 2.28 +/- 0.31 99.897% * 94.1277% (0.32 3.50 48.37) = 99.999% kept QE LYS+ 33 - HD21 ASN 35 9.06 +/- 1.05 0.093% * 1.2980% (0.78 0.02 2.67) = 0.001% HB2 ASN 28 - HD21 ASN 35 11.77 +/- 0.77 0.006% * 1.5308% (0.92 0.02 0.02) = 0.000% HB2 ASP- 86 - HD21 ASN 35 12.75 +/- 1.17 0.004% * 1.3851% (0.83 0.02 0.02) = 0.000% QE LYS+ 65 - HD21 ASN 35 24.20 +/- 1.03 0.000% * 1.6583% (1.00 0.02 0.02) = 0.000% Distance limit 4.47 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 = 0.483, support = 3.22, residual support = 30.6: O HA GLN 32 - HN GLN 32 2.83 +/- 0.01 75.361% * 26.5085% (0.38 3.64 40.13) = 74.647% kept HA GLU- 29 - HN GLN 32 3.48 +/- 0.13 22.250% * 25.5449% (0.84 1.58 0.95) = 21.238% kept HA LYS+ 33 - HN GLN 32 5.04 +/- 0.05 2.366% * 46.5469% (0.61 3.96 10.06) = 4.115% kept HB2 SER 82 - HN GLN 32 12.09 +/- 1.04 0.014% * 0.3706% (0.96 0.02 0.02) = 0.000% HA VAL 18 - HN GLN 32 16.20 +/- 0.54 0.002% * 0.3421% (0.88 0.02 0.02) = 0.000% HA VAL 70 - HN GLN 32 14.12 +/- 0.67 0.005% * 0.0767% (0.20 0.02 0.02) = 0.000% HA ALA 88 - HN GLN 32 18.59 +/- 0.55 0.001% * 0.1665% (0.43 0.02 0.02) = 0.000% HA SER 48 - HN GLN 32 24.40 +/- 0.90 0.000% * 0.3034% (0.78 0.02 0.02) = 0.000% HA GLN 116 - HN GLN 32 23.20 +/- 0.37 0.000% * 0.0767% (0.20 0.02 0.02) = 0.000% HD2 PRO 52 - HN GLN 32 28.32 +/- 0.75 0.000% * 0.0638% (0.16 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 1063 (4.01, 7.95, 120.58 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 5.12, residual support = 139.8: O HA LYS+ 33 - HN LYS+ 33 2.85 +/- 0.01 93.459% * 98.1831% (0.73 5.12 139.81) = 99.983% kept HA GLU- 29 - HN LYS+ 33 4.65 +/- 0.32 5.491% * 0.2572% (0.49 0.02 0.02) = 0.015% HB2 SER 37 - HN LYS+ 33 6.16 +/- 0.49 1.027% * 0.1046% (0.20 0.02 0.02) = 0.001% HA VAL 70 - HN LYS+ 33 12.57 +/- 0.71 0.014% * 0.5283% (1.00 0.02 0.02) = 0.000% HB2 SER 82 - HN LYS+ 33 14.31 +/- 1.01 0.006% * 0.1715% (0.32 0.02 0.02) = 0.000% HA VAL 18 - HN LYS+ 33 15.73 +/- 0.56 0.003% * 0.2269% (0.43 0.02 0.02) = 0.000% HA GLN 116 - HN LYS+ 33 23.01 +/- 0.40 0.000% * 0.5283% (1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1064 (4.16, 8.29, 121.00 ppm): 4 chemical-shift based assignments, quality = 0.882, support = 0.314, residual support = 0.314: HA THR 26 - HN GLU- 29 2.98 +/- 0.12 99.984% * 93.2541% (0.88 0.31 0.31) = 100.000% kept HA1 GLY 101 - HN GLU- 29 14.51 +/- 2.31 0.016% * 1.3313% (0.20 0.02 0.02) = 0.000% HA CYS 53 - HN GLU- 29 24.91 +/- 0.64 0.000% * 2.8898% (0.43 0.02 0.02) = 0.000% HA GLU- 114 - HN GLU- 29 28.86 +/- 0.35 0.000% * 2.5248% (0.38 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1065 (2.93, 6.97, 111.81 ppm): 5 chemical-shift based assignments, quality = 0.882, support = 3.85, residual support = 94.3: O HB2 ASN 28 - HD22 ASN 28 3.56 +/- 0.08 99.686% * 98.2763% (0.88 3.85 94.33) = 99.999% kept HB2 ASP- 86 - HD22 ASN 28 10.14 +/- 0.82 0.220% * 0.5106% (0.88 0.02 0.02) = 0.001% QE LYS+ 33 - HD22 ASN 28 12.68 +/- 1.15 0.058% * 0.4202% (0.73 0.02 0.02) = 0.000% HB2 ASN 35 - HD22 ASN 28 13.50 +/- 0.49 0.035% * 0.2172% (0.38 0.02 0.02) = 0.000% QE LYS+ 65 - HD22 ASN 28 23.55 +/- 1.03 0.001% * 0.5757% (1.00 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1066 (2.72, 7.18, 111.61 ppm): 2 chemical-shift based assignments, quality = 0.325, support = 4.4, residual support = 152.3: O HG2 GLN 30 - HE21 GLN 30 3.41 +/- 0.49 99.856% * 99.0740% (0.32 4.40 152.31) = 99.999% kept HB3 ASN 28 - HE21 GLN 30 10.33 +/- 1.12 0.144% * 0.9260% (0.67 0.02 1.53) = 0.001% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 1067 (2.72, 6.64, 111.61 ppm): 2 chemical-shift based assignments, quality = 0.325, support = 4.15, residual support = 152.3: O HG2 GLN 30 - HE22 GLN 30 3.18 +/- 0.55 99.835% * 99.0202% (0.32 4.15 152.31) = 99.998% kept HB3 ASN 28 - HE22 GLN 30 9.95 +/- 0.73 0.165% * 0.9798% (0.67 0.02 1.53) = 0.002% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 1068 (2.73, 6.97, 111.81 ppm): 3 chemical-shift based assignments, quality = 0.783, support = 3.84, residual support = 94.3: O HB3 ASN 28 - HD22 ASN 28 3.73 +/- 0.11 99.696% * 99.0229% (0.78 3.84 94.33) = 99.998% kept HG2 GLN 30 - HD22 ASN 28 10.01 +/- 0.80 0.303% * 0.6561% (1.00 0.02 1.53) = 0.002% QE LYS+ 121 - HD22 ASN 28 26.23 +/- 0.70 0.001% * 0.3210% (0.49 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 1069 (1.07, 6.97, 111.81 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 1.64, residual support = 12.7: QG2 VAL 24 - HD22 ASN 28 2.13 +/- 0.46 100.000% * 98.8353% (0.92 1.64 12.72) = 100.000% kept HG LEU 63 - HD22 ASN 28 26.24 +/- 0.73 0.000% * 0.9496% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 112 - HD22 ASN 28 27.28 +/- 0.38 0.000% * 0.2151% (0.16 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1070 (4.01, 8.29, 121.00 ppm): 6 chemical-shift based assignments, quality = 0.667, support = 5.16, residual support = 74.4: O HA GLU- 29 - HN GLU- 29 2.82 +/- 0.01 99.813% * 97.7887% (0.67 5.16 74.41) = 99.999% kept HA LYS+ 33 - HN GLU- 29 8.71 +/- 0.28 0.118% * 0.5019% (0.88 0.02 0.02) = 0.001% HB2 SER 82 - HN GLU- 29 9.80 +/- 0.67 0.063% * 0.2769% (0.49 0.02 0.02) = 0.000% HA VAL 70 - HN GLU- 29 16.64 +/- 0.58 0.002% * 0.5437% (0.96 0.02 0.02) = 0.000% HA VAL 18 - HN GLU- 29 15.62 +/- 0.48 0.004% * 0.3450% (0.61 0.02 0.02) = 0.000% HA GLN 116 - HN GLU- 29 24.74 +/- 0.41 0.000% * 0.5437% (0.96 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 1071 (2.93, 8.29, 121.00 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 5.17, residual support = 24.3: HB2 ASN 28 - HN GLU- 29 2.52 +/- 0.15 99.776% * 98.7817% (0.92 5.17 24.33) = 99.999% kept QE LYS+ 33 - HN GLU- 29 7.56 +/- 1.13 0.191% * 0.3241% (0.78 0.02 0.02) = 0.001% HB2 ASN 35 - HN GLU- 29 10.06 +/- 0.44 0.027% * 0.1344% (0.32 0.02 0.02) = 0.000% HB2 ASP- 86 - HN GLU- 29 12.85 +/- 0.45 0.006% * 0.3458% (0.84 0.02 0.02) = 0.000% QE LYS+ 65 - HN GLU- 29 21.01 +/- 1.19 0.000% * 0.4140% (1.00 0.02 0.02) = 0.000% Distance limit 4.01 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 = 0.426, support = 5.2, residual support = 24.8: HB3 ASN 28 - HN GLU- 29 3.31 +/- 0.19 90.002% * 39.7411% (0.38 5.38 24.33) = 85.689% kept HG2 GLN 30 - HN GLU- 29 5.27 +/- 0.62 9.996% * 59.7634% (0.73 4.18 27.30) = 14.311% kept HB3 HIS 122 - HN GLU- 29 19.59 +/- 0.51 0.002% * 0.1478% (0.38 0.02 0.02) = 0.000% QE LYS+ 121 - HN GLU- 29 24.82 +/- 0.35 0.001% * 0.3476% (0.88 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 1073 (2.42, 8.29, 121.00 ppm): 4 chemical-shift based assignments, quality = 0.278, support = 4.72, residual support = 74.4: HG2 GLU- 29 - HN GLU- 29 4.04 +/- 0.09 99.982% * 96.1503% (0.28 4.72 74.41) = 100.000% kept HB3 PHE 45 - HN GLU- 29 18.09 +/- 0.33 0.013% * 1.4362% (0.98 0.02 0.02) = 0.000% HB VAL 107 - HN GLU- 29 22.73 +/- 0.35 0.003% * 0.9773% (0.67 0.02 0.02) = 0.000% QE LYS+ 112 - HN GLU- 29 24.47 +/- 1.06 0.002% * 1.4362% (0.98 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 1075 (4.15, 8.31, 118.54 ppm): 6 chemical-shift based assignments, quality = 0.744, support = 1.98, residual support = 4.73: HA THR 26 - HN GLN 30 3.82 +/- 0.15 65.729% * 60.9465% (0.92 1.27 5.72) = 76.388% kept HA ASN 28 - HN GLN 30 4.28 +/- 0.13 33.600% * 36.8436% (0.16 4.30 1.53) = 23.606% kept HA ALA 34 - HN GLN 30 8.44 +/- 0.29 0.578% * 0.3907% (0.38 0.02 0.43) = 0.004% HA1 GLY 101 - HN GLN 30 13.28 +/- 2.38 0.090% * 0.6944% (0.67 0.02 0.02) = 0.001% HA GLU- 114 - HN GLN 30 27.05 +/- 0.32 0.001% * 0.9188% (0.88 0.02 0.02) = 0.000% HA LEU 115 - HN GLN 30 22.71 +/- 0.28 0.001% * 0.2060% (0.20 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1076 (4.00, 8.31, 118.54 ppm): 7 chemical-shift based assignments, quality = 0.995, support = 5.29, residual support = 27.3: O HA GLU- 29 - HN GLN 30 3.53 +/- 0.03 98.457% * 98.3822% (1.00 5.29 27.30) = 99.994% kept HA LYS+ 33 - HN GLN 30 7.22 +/- 0.19 1.366% * 0.3574% (0.96 0.02 0.17) = 0.005% HB2 SER 82 - HN GLN 30 11.00 +/- 0.79 0.120% * 0.3452% (0.92 0.02 0.02) = 0.000% HA VAL 18 - HN GLN 30 13.83 +/- 0.51 0.028% * 0.3665% (0.98 0.02 0.02) = 0.000% HA VAL 70 - HN GLN 30 14.17 +/- 0.58 0.025% * 0.2042% (0.55 0.02 0.02) = 0.000% HA GLN 116 - HN GLN 30 22.72 +/- 0.37 0.001% * 0.2042% (0.55 0.02 0.02) = 0.000% HA SER 48 - HN GLN 30 22.09 +/- 1.00 0.002% * 0.1403% (0.38 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 1077 (3.84, 8.31, 118.54 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 6.46, residual support = 152.3: O HA GLN 30 - HN GLN 30 2.79 +/- 0.03 99.845% * 99.2178% (0.84 6.46 152.31) = 100.000% kept HB3 SER 82 - HN GLN 30 10.27 +/- 0.64 0.045% * 0.2230% (0.61 0.02 0.02) = 0.000% HB THR 39 - HN GLN 30 8.74 +/- 0.37 0.110% * 0.0605% (0.16 0.02 0.02) = 0.000% QB SER 13 - HN GLN 30 19.94 +/- 1.87 0.001% * 0.0728% (0.20 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLN 30 28.01 +/- 0.74 0.000% * 0.3394% (0.92 0.02 0.02) = 0.000% HB2 CYS 53 - HN GLN 30 23.82 +/- 0.55 0.000% * 0.0867% (0.24 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1078 (2.73, 8.31, 118.54 ppm): 3 chemical-shift based assignments, quality = 0.995, support = 7.38, residual support = 152.3: HG2 GLN 30 - HN GLN 30 3.29 +/- 0.50 92.540% * 99.6557% (1.00 7.39 152.31) = 99.983% kept HB3 ASN 28 - HN GLN 30 5.22 +/- 0.18 7.459% * 0.2123% (0.78 0.02 1.53) = 0.017% QE LYS+ 121 - HN GLN 30 22.99 +/- 0.31 0.001% * 0.1320% (0.49 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.01 A, kept. Peak 1079 (1.87, 8.31, 118.54 ppm): 12 chemical-shift based assignments, quality = 0.43, support = 6.38, residual support = 152.3: O HB3 GLN 30 - HN GLN 30 2.60 +/- 0.56 96.673% * 96.1258% (0.43 6.38 152.31) = 99.988% kept QB LYS+ 33 - HN GLN 30 5.07 +/- 0.58 3.305% * 0.3414% (0.49 0.02 0.17) = 0.012% QB LYS+ 81 - HN GLN 30 13.61 +/- 0.48 0.009% * 0.5093% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN GLN 30 14.54 +/- 0.32 0.006% * 0.5093% (0.73 0.02 0.02) = 0.000% QB LYS+ 106 - HN GLN 30 17.93 +/- 0.40 0.002% * 0.5490% (0.78 0.02 0.02) = 0.000% HB ILE 103 - HN GLN 30 16.48 +/- 0.48 0.003% * 0.1654% (0.24 0.02 0.02) = 0.000% HB3 GLN 90 - HN GLN 30 21.61 +/- 1.37 0.001% * 0.4254% (0.61 0.02 0.02) = 0.000% HB3 ASP- 105 - HN GLN 30 18.79 +/- 0.60 0.001% * 0.2277% (0.32 0.02 0.02) = 0.000% HB ILE 56 - HN GLN 30 25.85 +/- 0.37 0.000% * 0.6475% (0.92 0.02 0.02) = 0.000% HG3 PRO 68 - HN GLN 30 20.52 +/- 0.72 0.001% * 0.1388% (0.20 0.02 0.02) = 0.000% HB2 MET 92 - HN GLN 30 23.73 +/- 1.86 0.000% * 0.1654% (0.24 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN GLN 30 27.24 +/- 1.26 0.000% * 0.1950% (0.28 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1080 (0.79, 8.31, 118.54 ppm): 4 chemical-shift based assignments, quality = 0.606, support = 5.22, residual support = 44.2: HG LEU 31 - HN GLN 30 4.54 +/- 0.10 92.687% * 98.6859% (0.61 5.22 44.19) = 99.958% kept QD2 LEU 73 - HN GLN 30 7.00 +/- 0.41 7.301% * 0.5206% (0.84 0.02 2.79) = 0.042% QD1 ILE 56 - HN GLN 30 21.57 +/- 0.46 0.008% * 0.6202% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN GLN 30 24.32 +/- 0.52 0.004% * 0.1733% (0.28 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.03 A, kept. Peak 1081 (1.49, 8.31, 118.54 ppm): 7 chemical-shift based assignments, quality = 0.487, support = 2.0, residual support = 5.72: QG2 THR 26 - HN GLN 30 3.33 +/- 0.16 99.936% * 95.2667% (0.49 2.00 5.72) = 99.999% kept HB2 LYS+ 74 - HN GLN 30 12.69 +/- 0.47 0.034% * 1.7272% (0.88 0.02 0.02) = 0.001% HB3 LEU 40 - HN GLN 30 13.46 +/- 0.53 0.025% * 0.9527% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN GLN 30 20.59 +/- 1.24 0.002% * 0.7346% (0.38 0.02 0.02) = 0.000% QB ALA 120 - HN GLN 30 20.88 +/- 0.30 0.002% * 0.3873% (0.20 0.02 0.02) = 0.000% HG LEU 115 - HN GLN 30 22.26 +/- 0.77 0.001% * 0.3873% (0.20 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN GLN 30 24.97 +/- 0.37 0.001% * 0.5442% (0.28 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 1082 (2.06, 8.31, 118.54 ppm): 7 chemical-shift based assignments, quality = 0.577, support = 0.0196, residual support = 0.0196: HB2 PRO 93 - HN GLN 30 22.33 +/- 0.95 19.504% * 35.1274% (0.92 0.02 0.02) = 46.313% kept HB2 GLU- 14 - HN GLN 30 19.98 +/- 2.43 37.261% * 8.9709% (0.24 0.02 0.02) = 22.596% kept HG2 MET 11 - HN GLN 30 23.95 +/- 3.80 14.964% * 10.5802% (0.28 0.02 0.02) = 10.702% kept HB VAL 108 - HN GLN 30 25.72 +/- 0.58 8.355% * 14.2817% (0.38 0.02 0.02) = 8.066% kept HB2 ARG+ 54 - HN GLN 30 28.24 +/- 0.73 4.700% * 18.5224% (0.49 0.02 0.02) = 5.885% kept HG2 PRO 58 - HN GLN 30 24.73 +/- 0.33 10.261% * 6.2588% (0.16 0.02 0.02) = 4.341% kept HG3 PRO 52 - HN GLN 30 27.96 +/- 0.93 4.955% * 6.2588% (0.16 0.02 0.02) = 2.096% Distance limit 3.64 A violated in 20 structures by 13.22 A, eliminated. Peak unassigned. Peak 1083 (2.16, 8.31, 118.54 ppm): 6 chemical-shift based assignments, quality = 0.794, support = 4.83, residual support = 27.3: HB3 GLU- 29 - HN GLN 30 3.29 +/- 0.10 95.078% * 41.6376% (0.78 4.79 27.30) = 93.565% kept HG3 GLU- 29 - HN GLN 30 5.46 +/- 0.19 4.699% * 57.9479% (0.96 5.46 27.30) = 6.435% kept QB GLU- 36 - HN GLN 30 9.46 +/- 0.21 0.171% * 0.0721% (0.32 0.02 0.02) = 0.000% HB3 GLU- 79 - HN GLN 30 12.23 +/- 0.67 0.038% * 0.0524% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLN 30 14.57 +/- 0.29 0.013% * 0.0721% (0.32 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLN 30 21.72 +/- 1.26 0.001% * 0.2178% (0.98 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 1084 (2.24, 8.29, 121.00 ppm): 5 chemical-shift based assignments, quality = 0.546, support = 4.91, residual support = 74.4: O HB2 GLU- 29 - HN GLU- 29 3.20 +/- 0.37 99.967% * 97.7816% (0.55 4.91 74.41) = 100.000% kept HB3 ASP- 76 - HN GLU- 29 13.94 +/- 1.06 0.020% * 0.5301% (0.73 0.02 0.02) = 0.000% HG2 GLU- 100 - HN GLU- 29 15.05 +/- 1.24 0.012% * 0.4428% (0.61 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLU- 29 21.06 +/- 0.48 0.001% * 0.7155% (0.98 0.02 0.02) = 0.000% HG3 MET 92 - HN GLU- 29 25.65 +/- 1.35 0.000% * 0.5301% (0.73 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 1085 (2.17, 8.29, 121.00 ppm): 4 chemical-shift based assignments, quality = 0.403, support = 4.71, residual support = 74.4: O HB3 GLU- 29 - HN GLU- 29 2.17 +/- 0.28 98.059% * 26.8152% (0.38 4.68 74.41) = 94.905% kept HG3 GLU- 29 - HN GLU- 29 4.35 +/- 0.09 1.940% * 72.7597% (0.92 5.17 74.41) = 5.095% kept HB2 LYS+ 38 - HN GLU- 29 16.66 +/- 0.26 0.001% * 0.2216% (0.73 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLU- 29 21.33 +/- 1.37 0.000% * 0.2035% (0.67 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1086 (2.03, 7.18, 111.61 ppm): 10 chemical-shift based assignments, quality = 0.795, support = 3.36, residual support = 152.3: O HG3 GLN 30 - HE21 GLN 30 3.61 +/- 0.70 45.485% * 54.0913% (0.98 2.88 152.31) = 50.333% kept HB2 GLN 30 - HE21 GLN 30 3.57 +/- 0.62 54.339% * 44.6778% (0.61 3.84 152.31) = 49.666% kept HB3 GLU- 100 - HE21 GLN 30 12.20 +/- 1.40 0.041% * 0.2786% (0.73 0.02 0.02) = 0.000% QB GLU- 15 - HE21 GLN 30 11.10 +/- 2.10 0.100% * 0.0759% (0.20 0.02 0.02) = 0.000% HB2 GLN 17 - HE21 GLN 30 13.08 +/- 1.48 0.025% * 0.0759% (0.20 0.02 0.02) = 0.000% HB3 PRO 68 - HE21 GLN 30 16.63 +/- 1.13 0.005% * 0.2786% (0.73 0.02 0.02) = 0.000% HB ILE 119 - HE21 GLN 30 16.58 +/- 0.49 0.004% * 0.2327% (0.61 0.02 0.02) = 0.000% HB VAL 108 - HE21 GLN 30 23.42 +/- 1.35 0.000% * 0.1067% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 111 - HE21 GLN 30 25.98 +/- 1.06 0.000% * 0.1067% (0.28 0.02 0.02) = 0.000% HB2 ARG+ 54 - HE21 GLN 30 25.52 +/- 1.28 0.000% * 0.0759% (0.20 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 1087 (0.72, 7.18, 111.61 ppm): 2 chemical-shift based assignments, quality = 0.712, support = 0.02, residual support = 0.02: QD1 LEU 98 - HE21 GLN 30 9.54 +/- 1.27 68.607% * 73.7884% (0.78 0.02 0.02) = 86.018% kept QD2 LEU 104 - HE21 GLN 30 10.92 +/- 0.97 31.393% * 26.2116% (0.28 0.02 0.02) = 13.982% kept Distance limit 4.99 A violated in 20 structures by 3.93 A, eliminated. Peak unassigned. Peak 1088 (0.72, 6.64, 111.61 ppm): 2 chemical-shift based assignments, quality = 0.716, support = 0.02, residual support = 0.02: QD1 LEU 98 - HE22 GLN 30 9.00 +/- 0.87 69.976% * 73.7884% (0.78 0.02 0.02) = 86.774% kept QD2 LEU 104 - HE22 GLN 30 10.44 +/- 0.98 30.024% * 26.2116% (0.28 0.02 0.02) = 13.226% kept Distance limit 5.15 A violated in 20 structures by 3.30 A, eliminated. Peak unassigned. Peak 1089 (3.61, 8.06, 119.69 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 5.95, residual support = 45.2: O HA LEU 31 - HN GLN 32 3.55 +/- 0.02 100.000% *100.0000% (0.92 5.95 45.16) = 100.000% kept Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 1090 (2.40, 8.06, 119.69 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 4.17, residual support = 40.1: QG GLN 32 - HN GLN 32 3.50 +/- 0.54 99.951% * 99.4955% (0.98 4.17 40.13) = 100.000% kept QG GLU- 79 - HN GLN 32 13.77 +/- 1.47 0.046% * 0.2953% (0.61 0.02 0.02) = 0.000% HB VAL 107 - HN GLN 32 21.45 +/- 0.31 0.002% * 0.2092% (0.43 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1091 (2.12, 8.06, 119.69 ppm): 4 chemical-shift based assignments, quality = 0.783, support = 4.13, residual support = 40.1: O QB GLN 32 - HN GLN 32 2.18 +/- 0.09 99.987% * 98.6151% (0.78 4.13 40.13) = 100.000% kept HG3 GLU- 100 - HN GLN 32 10.77 +/- 0.83 0.008% * 0.5837% (0.96 0.02 0.02) = 0.000% HB VAL 24 - HN GLN 32 11.55 +/- 0.24 0.005% * 0.5388% (0.88 0.02 0.02) = 0.000% HB2 PRO 68 - HN GLN 32 20.27 +/- 0.68 0.000% * 0.2623% (0.43 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 1092 (1.89, 8.06, 119.69 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 2.37, residual support = 2.37: HB3 GLN 30 - HN GLN 32 4.89 +/- 0.15 99.578% * 97.4078% (0.98 2.37 2.37) = 99.997% kept HB3 LYS+ 38 - HN GLN 32 12.27 +/- 0.18 0.407% * 0.6562% (0.78 0.02 0.02) = 0.003% HB2 MET 92 - HN GLN 32 24.58 +/- 1.92 0.007% * 0.8218% (0.98 0.02 0.02) = 0.000% HB3 PRO 58 - HN GLN 32 25.51 +/- 0.39 0.005% * 0.6562% (0.78 0.02 0.02) = 0.000% HB ILE 56 - HN GLN 32 27.13 +/- 0.41 0.003% * 0.4578% (0.55 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 3 structures by 0.11 A, kept. Peak 1093 (1.34, 8.06, 119.69 ppm): 11 chemical-shift based assignments, quality = 0.956, support = 5.95, residual support = 45.2: HB2 LEU 31 - HN GLN 32 3.00 +/- 0.10 99.854% * 98.0175% (0.96 5.95 45.16) = 100.000% kept HG LEU 98 - HN GLN 32 10.97 +/- 0.74 0.046% * 0.1294% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN GLN 32 11.54 +/- 0.87 0.034% * 0.1678% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN GLN 32 11.19 +/- 0.20 0.038% * 0.1119% (0.32 0.02 0.02) = 0.000% HB3 LEU 80 - HN GLN 32 14.15 +/- 0.28 0.009% * 0.3431% (1.00 0.02 0.02) = 0.000% QB ALA 84 - HN GLN 32 13.51 +/- 0.37 0.012% * 0.0813% (0.24 0.02 0.02) = 0.000% HB3 ASP- 44 - HN GLN 32 17.89 +/- 0.61 0.002% * 0.2699% (0.78 0.02 0.02) = 0.000% QB ALA 124 - HN GLN 32 17.57 +/- 1.21 0.003% * 0.1883% (0.55 0.02 0.02) = 0.000% HB2 LEU 63 - HN GLN 32 20.57 +/- 0.36 0.001% * 0.3183% (0.92 0.02 0.02) = 0.000% HB3 PRO 93 - HN GLN 32 23.74 +/- 1.07 0.000% * 0.0682% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN GLN 32 31.74 +/- 0.53 0.000% * 0.3043% (0.88 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 1094 (1.12, 8.06, 119.69 ppm): 5 chemical-shift based assignments, quality = 0.956, support = 5.95, residual support = 45.2: HB3 LEU 31 - HN GLN 32 3.95 +/- 0.08 99.300% * 99.3477% (0.96 5.95 45.16) = 99.999% kept QG1 VAL 24 - HN GLN 32 9.33 +/- 0.39 0.597% * 0.0972% (0.28 0.02 0.02) = 0.001% QB ALA 20 - HN GLN 32 12.60 +/- 0.21 0.095% * 0.0824% (0.24 0.02 0.02) = 0.000% HG13 ILE 119 - HN GLN 32 19.76 +/- 0.57 0.007% * 0.3226% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN GLN 32 26.60 +/- 0.45 0.001% * 0.1501% (0.43 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 1096 (2.40, 7.95, 120.58 ppm): 5 chemical-shift based assignments, quality = 0.667, support = 4.19, residual support = 10.1: QG GLN 32 - HN LYS+ 33 4.02 +/- 0.41 99.942% * 98.9088% (0.67 4.19 10.06) = 100.000% kept QG GLU- 79 - HN LYS+ 33 15.12 +/- 1.35 0.044% * 0.1668% (0.24 0.02 0.02) = 0.000% HB VAL 107 - HN LYS+ 33 22.09 +/- 0.32 0.004% * 0.5909% (0.84 0.02 0.02) = 0.000% HB3 PHE 45 - HN LYS+ 33 20.28 +/- 0.28 0.007% * 0.1668% (0.24 0.02 0.02) = 0.000% QE LYS+ 112 - HN LYS+ 33 23.92 +/- 1.39 0.003% * 0.1668% (0.24 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1097 (2.11, 7.95, 120.58 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.02, residual support = 10.1: QB GLN 32 - HN LYS+ 33 2.88 +/- 0.09 99.927% * 98.8094% (1.00 4.02 10.06) = 100.000% kept HG3 GLU- 100 - HN LYS+ 33 10.17 +/- 0.82 0.061% * 0.2982% (0.61 0.02 0.02) = 0.000% HB VAL 24 - HN LYS+ 33 13.30 +/- 0.24 0.010% * 0.4818% (0.98 0.02 0.02) = 0.000% HB2 PRO 68 - HN LYS+ 33 18.66 +/- 0.69 0.001% * 0.4106% (0.84 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 1098 (1.87, 7.95, 120.58 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 4.92, residual support = 139.8: O QB LYS+ 33 - HN LYS+ 33 2.36 +/- 0.31 99.981% * 97.2096% (0.92 4.92 139.81) = 100.000% kept HB3 LYS+ 38 - HN LYS+ 33 10.68 +/- 0.25 0.015% * 0.1189% (0.28 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 33 16.93 +/- 0.47 0.001% * 0.4278% (1.00 0.02 0.02) = 0.000% HB ILE 103 - HN LYS+ 33 16.04 +/- 0.48 0.001% * 0.2853% (0.67 0.02 0.02) = 0.000% QB LYS+ 106 - HN LYS+ 33 18.23 +/- 0.42 0.001% * 0.4257% (1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LYS+ 33 18.00 +/- 0.58 0.001% * 0.3349% (0.78 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 33 18.96 +/- 0.70 0.000% * 0.2595% (0.61 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 33 24.29 +/- 1.22 0.000% * 0.4193% (0.98 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 33 27.73 +/- 0.42 0.000% * 0.2082% (0.49 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 33 30.06 +/- 1.17 0.000% * 0.3107% (0.73 0.02 0.02) = 0.000% Distance limit 3.14 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 = 0.325, support = 3.58, residual support = 139.8: HG2 LYS+ 33 - HN LYS+ 33 3.57 +/- 0.43 99.987% * 97.0612% (0.32 3.58 139.81) = 100.000% kept QG LYS+ 81 - HN LYS+ 33 17.33 +/- 0.42 0.009% * 1.3960% (0.84 0.02 0.02) = 0.000% HG2 LYS+ 106 - HN LYS+ 33 20.74 +/- 0.64 0.003% * 1.5428% (0.92 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 1100 (1.36, 7.95, 120.58 ppm): 12 chemical-shift based assignments, quality = 0.515, support = 0.0192, residual support = 0.0192: HG LEU 98 - HN LYS+ 33 11.93 +/- 0.82 21.804% * 13.5362% (0.73 0.02 0.02) = 40.892% kept HB3 LEU 73 - HN LYS+ 33 10.46 +/- 0.39 45.844% * 4.3946% (0.24 0.02 0.02) = 27.913% kept QB ALA 84 - HN LYS+ 33 15.11 +/- 0.38 5.067% * 16.4507% (0.88 0.02 0.02) = 11.550% kept HG3 LYS+ 102 - HN LYS+ 33 14.19 +/- 1.20 8.403% * 5.1829% (0.28 0.02 0.02) = 6.035% kept HB VAL 42 - HN LYS+ 33 13.21 +/- 0.30 11.223% * 3.0660% (0.16 0.02 0.02) = 4.767% kept QB ALA 124 - HN LYS+ 33 16.46 +/- 1.22 3.342% * 10.1794% (0.55 0.02 0.02) = 4.713% kept HG3 LYS+ 106 - HN LYS+ 33 19.63 +/- 0.42 1.048% * 10.1794% (0.55 0.02 0.02) = 1.478% HB3 ASP- 44 - HN LYS+ 33 18.49 +/- 0.69 1.519% * 6.0519% (0.32 0.02 0.02) = 1.274% HB3 PRO 93 - HN LYS+ 33 24.93 +/- 1.10 0.255% * 17.2079% (0.92 0.02 0.02) = 0.607% HB2 LEU 63 - HN LYS+ 33 20.13 +/- 0.43 0.893% * 3.6890% (0.20 0.02 0.02) = 0.456% HG3 LYS+ 65 - HN LYS+ 33 22.30 +/- 0.89 0.493% * 3.0660% (0.16 0.02 0.02) = 0.210% HB2 LYS+ 112 - HN LYS+ 33 28.63 +/- 0.53 0.108% * 6.9962% (0.38 0.02 0.02) = 0.105% Distance limit 4.58 A violated in 20 structures by 4.65 A, eliminated. Peak unassigned. Peak 1101 (0.08, 7.95, 120.58 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 0.474, residual support = 0.473: QD2 LEU 31 - HN LYS+ 33 5.13 +/- 0.14 98.527% * 82.6951% (0.38 0.47 0.47) = 99.837% kept QG2 VAL 83 - HN LYS+ 33 10.66 +/- 0.75 1.352% * 9.1063% (0.98 0.02 0.02) = 0.151% QD1 ILE 89 - HN LYS+ 33 15.71 +/- 0.33 0.121% * 8.1986% (0.88 0.02 0.02) = 0.012% Distance limit 4.99 A violated in 3 structures by 0.14 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1114 (4.00, 8.36, 120.50 ppm): 7 chemical-shift based assignments, quality = 0.956, support = 2.07, residual support = 2.67: HA LYS+ 33 - HN ASN 35 3.79 +/- 0.06 98.552% * 95.7655% (0.96 2.07 2.67) = 99.986% kept HA GLU- 29 - HN ASN 35 7.86 +/- 0.24 1.272% * 0.9651% (1.00 0.02 0.02) = 0.013% HA VAL 70 - HN ASN 35 11.49 +/- 0.71 0.138% * 0.5296% (0.55 0.02 0.02) = 0.001% HB2 SER 82 - HN ASN 35 15.98 +/- 1.22 0.020% * 0.8954% (0.92 0.02 0.02) = 0.000% HA VAL 18 - HN ASN 35 16.72 +/- 0.55 0.014% * 0.9507% (0.98 0.02 0.02) = 0.000% HA GLN 116 - HN ASN 35 21.78 +/- 0.47 0.003% * 0.5296% (0.55 0.02 0.02) = 0.000% HA SER 48 - HN ASN 35 27.03 +/- 0.84 0.001% * 0.3640% (0.38 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 1115 (4.10, 8.36, 120.50 ppm): 4 chemical-shift based assignments, quality = 0.922, support = 0.02, residual support = 41.3: HA GLU- 36 - HN ASN 35 5.07 +/- 0.04 99.897% * 31.2474% (0.92 0.02 41.36) = 99.919% kept HA ALA 124 - HN ASN 35 17.27 +/- 1.00 0.069% * 20.5310% (0.61 0.02 0.02) = 0.045% HA LYS+ 81 - HN ASN 35 19.46 +/- 0.38 0.032% * 33.6811% (1.00 0.02 0.02) = 0.034% HA ARG+ 54 - HN ASN 35 28.97 +/- 0.57 0.003% * 14.5405% (0.43 0.02 0.02) = 0.001% Distance limit 4.42 A violated in 20 structures by 0.65 A, eliminated. Peak unassigned. Peak 1116 (2.92, 8.36, 120.50 ppm): 5 chemical-shift based assignments, quality = 0.99, support = 0.0199, residual support = 2.59: QE LYS+ 33 - HN ASN 35 6.13 +/- 0.61 96.157% * 28.8481% (1.00 0.02 2.67) = 96.839% kept HB2 ASN 28 - HN ASN 35 11.15 +/- 0.17 3.023% * 26.7636% (0.92 0.02 0.02) = 2.825% kept HB2 ASP- 86 - HN ASN 35 14.15 +/- 0.42 0.717% * 10.8813% (0.38 0.02 0.02) = 0.272% QE LYS+ 65 - HN ASN 35 21.18 +/- 1.04 0.065% * 21.0530% (0.73 0.02 0.02) = 0.048% HB2 ASP- 78 - HN ASN 35 23.13 +/- 0.60 0.038% * 12.4540% (0.43 0.02 0.02) = 0.016% Distance limit 3.43 A violated in 20 structures by 2.66 A, eliminated. Peak unassigned. Peak 1117 (1.28, 8.36, 120.50 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 3.26, residual support = 18.3: QB ALA 34 - HN ASN 35 2.93 +/- 0.04 99.578% * 98.7103% (0.84 3.26 18.28) = 99.999% kept HG3 LYS+ 38 - HN ASN 35 7.32 +/- 0.17 0.415% * 0.2014% (0.28 0.02 0.02) = 0.001% QG2 THR 23 - HN ASN 35 14.69 +/- 0.22 0.006% * 0.6926% (0.96 0.02 0.02) = 0.000% QG2 ILE 56 - HN ASN 35 21.50 +/- 0.61 0.001% * 0.3956% (0.55 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 1118 (2.93, 7.61, 111.81 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 3.25, residual support = 94.3: O HB2 ASN 28 - HD21 ASN 28 2.38 +/- 0.18 99.976% * 98.0777% (0.92 3.25 94.33) = 100.000% kept HB2 ASP- 86 - HD21 ASN 28 11.44 +/- 0.76 0.010% * 0.5456% (0.84 0.02 0.02) = 0.000% QE LYS+ 33 - HD21 ASN 28 11.61 +/- 1.17 0.010% * 0.5113% (0.78 0.02 0.02) = 0.000% HB2 ASN 35 - HD21 ASN 28 13.00 +/- 0.50 0.004% * 0.2121% (0.32 0.02 0.02) = 0.000% QE LYS+ 65 - HD21 ASN 28 23.56 +/- 1.14 0.000% * 0.6533% (1.00 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 1119 (2.73, 7.61, 111.81 ppm): 3 chemical-shift based assignments, quality = 0.783, support = 3.24, residual support = 94.3: O HB3 ASN 28 - HD21 ASN 28 2.73 +/- 0.22 99.925% * 98.8450% (0.78 3.24 94.33) = 99.999% kept HG2 GLN 30 - HD21 ASN 28 9.35 +/- 0.64 0.075% * 0.7756% (1.00 0.02 1.53) = 0.001% QE LYS+ 121 - HD21 ASN 28 26.72 +/- 0.62 0.000% * 0.3794% (0.49 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1120 (1.06, 7.61, 111.81 ppm): 3 chemical-shift based assignments, quality = 0.546, support = 1.94, residual support = 12.7: QG2 VAL 24 - HD21 ASN 28 3.11 +/- 0.42 99.999% * 96.8754% (0.55 1.94 12.72) = 100.000% kept HG LEU 63 - HD21 ASN 28 26.61 +/- 0.75 0.000% * 1.4337% (0.78 0.02 0.02) = 0.000% HG3 LYS+ 112 - HD21 ASN 28 28.07 +/- 0.46 0.000% * 1.6909% (0.92 0.02 0.02) = 0.000% Distance limit 4.18 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 = 4.92, residual support = 32.9: O HA TRP 27 - HN ASN 28 3.59 +/- 0.01 99.993% * 99.3230% (1.00 4.92 32.85) = 100.000% kept HA ALA 91 - HN ASN 28 19.91 +/- 2.33 0.005% * 0.3371% (0.84 0.02 0.02) = 0.000% HA VAL 107 - HN ASN 28 22.86 +/- 0.24 0.002% * 0.2448% (0.61 0.02 0.02) = 0.000% HA PRO 52 - HN ASN 28 26.97 +/- 0.60 0.001% * 0.0951% (0.24 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 1122 (3.76, 8.80, 115.33 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 4.98, residual support = 12.7: HA VAL 24 - HN ASN 28 3.34 +/- 0.31 99.998% * 99.8440% (0.84 4.98 12.72) = 100.000% kept HD2 PRO 68 - HN ASN 28 20.62 +/- 0.68 0.002% * 0.1560% (0.32 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1124 (3.57, 8.80, 115.33 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 5.06, residual support = 32.9: HB2 TRP 27 - HN ASN 28 2.86 +/- 0.05 99.983% * 99.1774% (0.61 5.06 32.85) = 100.000% kept HA THR 77 - HN ASN 28 12.25 +/- 0.32 0.016% * 0.4308% (0.67 0.02 0.02) = 0.000% HD2 PRO 93 - HN ASN 28 22.48 +/- 0.54 0.000% * 0.3918% (0.61 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 1125 (2.93, 8.80, 115.33 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 6.07, residual support = 94.3: O HB2 ASN 28 - HN ASN 28 2.29 +/- 0.08 99.959% * 98.9599% (0.92 6.07 94.33) = 100.000% kept QE LYS+ 33 - HN ASN 28 9.53 +/- 1.08 0.025% * 0.2767% (0.78 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ASN 28 10.97 +/- 0.49 0.009% * 0.2952% (0.84 0.02 0.02) = 0.000% HB2 ASN 35 - HN ASN 28 11.21 +/- 0.49 0.008% * 0.1148% (0.32 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASN 28 20.27 +/- 1.03 0.000% * 0.3535% (1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1126 (2.73, 8.80, 115.33 ppm): 3 chemical-shift based assignments, quality = 0.782, support = 5.95, residual support = 94.3: O HB3 ASN 28 - HN ASN 28 3.51 +/- 0.03 91.994% * 99.3676% (0.78 5.95 94.33) = 99.963% kept HG2 GLN 30 - HN ASN 28 5.65 +/- 0.80 8.005% * 0.4246% (1.00 0.02 1.53) = 0.037% QE LYS+ 121 - HN ASN 28 24.03 +/- 0.40 0.001% * 0.2077% (0.49 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 1127 (2.19, 8.80, 115.33 ppm): 4 chemical-shift based assignments, quality = 0.781, support = 0.02, residual support = 4.44: HB2 GLU- 25 - HN ASN 28 5.44 +/- 0.03 99.681% * 35.5671% (0.78 0.02 4.45) = 99.796% kept QG GLN 17 - HN ASN 28 16.45 +/- 1.39 0.149% * 27.5616% (0.61 0.02 0.02) = 0.116% HB VAL 70 - HN ASN 28 17.70 +/- 0.58 0.086% * 22.1187% (0.49 0.02 0.02) = 0.053% HB2 LYS+ 38 - HN ASN 28 17.70 +/- 0.20 0.084% * 14.7526% (0.32 0.02 0.02) = 0.035% Distance limit 5.00 A violated in 20 structures by 0.43 A, eliminated. Peak unassigned. Peak 1128 (1.09, 8.80, 115.33 ppm): 4 chemical-shift based assignments, quality = 0.2, support = 2.5, residual support = 12.7: QG2 VAL 24 - HN ASN 28 3.61 +/- 0.18 79.192% * 47.1066% (0.16 2.77 12.72) = 77.939% kept QG1 VAL 24 - HN ASN 28 4.60 +/- 0.34 20.802% * 50.7606% (0.32 1.51 12.72) = 22.061% kept QG1 VAL 107 - HN ASN 28 18.07 +/- 0.30 0.005% * 1.7243% (0.84 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN ASN 28 25.60 +/- 0.39 0.001% * 0.4085% (0.20 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 1129 (0.61, 8.80, 115.33 ppm): 4 chemical-shift based assignments, quality = 0.419, support = 2.08, residual support = 1.11: QD2 LEU 80 - HN ASN 28 4.96 +/- 0.39 48.502% * 69.1470% (0.16 2.90 1.60) = 69.398% kept QG1 VAL 83 - HN ASN 28 4.90 +/- 0.50 51.336% * 28.8050% (1.00 0.20 0.02) = 30.599% kept QG2 ILE 89 - HN ASN 28 13.28 +/- 0.39 0.118% * 0.8048% (0.28 0.02 0.02) = 0.002% QD1 LEU 104 - HN ASN 28 15.64 +/- 0.48 0.044% * 1.2433% (0.43 0.02 0.02) = 0.001% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 1130 (3.77, 7.73, 123.24 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.0, residual support = 20.6: HA VAL 24 - HN TRP 27 3.32 +/- 0.11 99.983% * 99.5726% (0.98 3.00 20.61) = 100.000% kept HA LYS+ 38 - HN TRP 27 15.98 +/- 0.32 0.008% * 0.3294% (0.49 0.02 0.02) = 0.000% HA VAL 24 - HN ALA 91 16.25 +/- 0.90 0.008% * 0.0655% (0.10 0.02 0.02) = 0.000% HA LYS+ 38 - HN ALA 91 26.72 +/- 0.64 0.000% * 0.0325% (0.05 0.02 0.02) = 0.000% Distance limit 3.95 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 = 0.98, support = 5.43, residual support = 89.6: O HB2 TRP 27 - HN TRP 27 2.34 +/- 0.07 99.843% * 99.4644% (0.98 5.43 89.58) = 100.000% kept HD2 PRO 93 - HN ALA 91 7.51 +/- 0.41 0.098% * 0.0362% (0.10 0.02 0.02) = 0.000% HA THR 77 - HN TRP 27 11.55 +/- 0.31 0.007% * 0.0881% (0.24 0.02 0.02) = 0.000% HA THR 77 - HN ALA 91 8.82 +/- 1.22 0.051% * 0.0087% (0.02 0.02 0.02) = 0.000% HD2 PRO 93 - HN TRP 27 21.83 +/- 0.51 0.000% * 0.3665% (0.98 0.02 0.02) = 0.000% HB2 TRP 27 - HN ALA 91 16.99 +/- 0.79 0.001% * 0.0362% (0.10 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1132 (2.99, 7.73, 123.24 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 5.47, residual support = 89.6: O HB3 TRP 27 - HN TRP 27 2.59 +/- 0.08 99.985% * 99.3473% (0.98 5.47 89.58) = 100.000% kept HB2 PHE 97 - HN TRP 27 16.93 +/- 0.31 0.001% * 0.3540% (0.96 0.02 0.02) = 0.000% QE LYS+ 99 - HN TRP 27 15.33 +/- 0.46 0.002% * 0.0873% (0.24 0.02 0.02) = 0.000% QE LYS+ 106 - HN ALA 91 13.93 +/- 2.12 0.008% * 0.0119% (0.03 0.02 0.02) = 0.000% QE LYS+ 106 - HN TRP 27 19.42 +/- 0.84 0.001% * 0.1202% (0.32 0.02 0.02) = 0.000% HB3 TRP 27 - HN ALA 91 17.31 +/- 0.71 0.001% * 0.0358% (0.10 0.02 0.02) = 0.000% HB2 PHE 97 - HN ALA 91 17.37 +/- 0.90 0.001% * 0.0349% (0.09 0.02 0.02) = 0.000% QE LYS+ 99 - HN ALA 91 21.11 +/- 1.00 0.000% * 0.0086% (0.02 0.02 0.02) = 0.000% Distance limit 3.51 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 = 0.236, support = 0.749, residual support = 1.5: HB3 CYS 21 - HN TRP 27 3.36 +/- 0.30 99.892% * 95.8759% (0.24 0.75 1.50) = 99.999% kept HG2 MET 96 - HN ALA 91 11.28 +/- 1.06 0.097% * 0.3477% (0.03 0.02 0.02) = 0.000% HG2 MET 96 - HN TRP 27 16.31 +/- 0.56 0.009% * 3.5239% (0.32 0.02 0.02) = 0.000% HB3 CYS 21 - HN ALA 91 20.63 +/- 0.82 0.002% * 0.2525% (0.02 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 1135 (1.50, 7.73, 123.24 ppm): 10 chemical-shift based assignments, quality = 0.956, support = 4.48, residual support = 18.1: QG2 THR 26 - HN TRP 27 3.22 +/- 0.15 99.832% * 98.3721% (0.96 4.48 18.11) = 100.000% kept HB2 LYS+ 74 - HN TRP 27 9.71 +/- 0.62 0.157% * 0.2784% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN TRP 27 19.52 +/- 1.32 0.002% * 0.4567% (1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HN TRP 27 21.52 +/- 0.68 0.001% * 0.2506% (0.55 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN TRP 27 25.62 +/- 0.26 0.000% * 0.4567% (1.00 0.02 0.02) = 0.000% QG2 THR 26 - HN ALA 91 18.91 +/- 0.67 0.003% * 0.0433% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN ALA 91 18.09 +/- 0.89 0.003% * 0.0275% (0.06 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN ALA 91 24.23 +/- 1.50 0.001% * 0.0451% (0.10 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN ALA 91 26.35 +/- 1.54 0.000% * 0.0451% (0.10 0.02 0.02) = 0.000% QD LYS+ 66 - HN ALA 91 25.80 +/- 0.90 0.000% * 0.0247% (0.05 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 1136 (0.58, 7.73, 123.24 ppm): 12 chemical-shift based assignments, quality = 0.704, support = 2.68, residual support = 15.4: QD2 LEU 80 - HN TRP 27 4.39 +/- 0.18 54.228% * 59.6451% (0.55 3.46 20.49) = 64.762% kept QD1 LEU 73 - HN TRP 27 4.53 +/- 0.20 45.403% * 38.7606% (1.00 1.24 5.99) = 35.237% kept QD1 LEU 63 - HN TRP 27 17.61 +/- 0.50 0.013% * 0.6277% (1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HN TRP 27 16.67 +/- 0.74 0.018% * 0.3826% (0.61 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 91 11.55 +/- 0.71 0.179% * 0.0340% (0.05 0.02 0.02) = 0.000% QD1 LEU 104 - HN TRP 27 16.05 +/- 0.43 0.023% * 0.1487% (0.24 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 91 13.18 +/- 0.73 0.079% * 0.0378% (0.06 0.02 0.02) = 0.000% QD2 LEU 63 - HN TRP 27 18.32 +/- 0.24 0.010% * 0.2048% (0.32 0.02 0.02) = 0.000% QD1 LEU 73 - HN ALA 91 16.29 +/- 0.44 0.021% * 0.0619% (0.10 0.02 0.02) = 0.000% QD1 LEU 63 - HN ALA 91 18.47 +/- 0.85 0.010% * 0.0619% (0.10 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 91 18.94 +/- 1.05 0.009% * 0.0147% (0.02 0.02 0.02) = 0.000% QD2 LEU 63 - HN ALA 91 20.32 +/- 0.66 0.006% * 0.0202% (0.03 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 1137 (0.14, 7.73, 123.24 ppm): 4 chemical-shift based assignments, quality = 0.882, support = 0.0198, residual support = 2.02: QG2 VAL 75 - HN TRP 27 7.09 +/- 0.56 88.024% * 42.7824% (0.88 0.02 2.15) = 93.656% kept QG2 VAL 42 - HN TRP 27 11.76 +/- 0.33 4.637% * 48.2370% (1.00 0.02 0.02) = 5.563% kept QG2 VAL 75 - HN ALA 91 11.07 +/- 0.38 6.547% * 4.2212% (0.09 0.02 0.02) = 0.687% QG2 VAL 42 - HN ALA 91 15.87 +/- 0.63 0.792% * 4.7594% (0.10 0.02 0.02) = 0.094% Distance limit 4.85 A violated in 20 structures by 2.17 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 = 89.3: HA TRP 27 - HE1 TRP 27 5.72 +/- 0.05 99.601% * 36.2827% (1.00 0.02 89.58) = 99.686% kept HA ALA 91 - HE1 TRP 27 16.20 +/- 1.84 0.254% * 32.1799% (0.88 0.02 0.02) = 0.226% HA VAL 107 - HE1 TRP 27 17.41 +/- 0.27 0.126% * 24.3211% (0.67 0.02 0.02) = 0.084% HA PRO 52 - HE1 TRP 27 23.83 +/- 0.72 0.019% * 7.2163% (0.20 0.02 0.02) = 0.004% Distance limit 5.24 A violated in 20 structures by 0.48 A, eliminated. Peak unassigned. Peak 1139 (0.59, 10.20, 129.00 ppm): 5 chemical-shift based assignments, quality = 0.96, support = 1.72, residual support = 19.3: QD2 LEU 80 - HE1 TRP 27 4.47 +/- 0.63 79.421% * 72.8936% (0.98 1.79 20.49) = 91.963% kept QD1 LEU 73 - HE1 TRP 27 5.77 +/- 0.37 20.166% * 25.0772% (0.73 0.83 5.99) = 8.033% kept QD1 LEU 104 - HE1 TRP 27 11.88 +/- 0.51 0.260% * 0.6021% (0.73 0.02 0.02) = 0.002% QD2 LEU 115 - HE1 TRP 27 13.71 +/- 0.68 0.109% * 0.8250% (1.00 0.02 0.02) = 0.001% QD1 LEU 63 - HE1 TRP 27 15.97 +/- 0.75 0.044% * 0.6021% (0.73 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 1140 (0.05, 10.20, 129.00 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 0.984, residual support = 6.73: QG2 VAL 43 - HE1 TRP 27 4.11 +/- 0.07 100.000% *100.0000% (0.98 0.98 6.73) = 100.000% kept Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1141 (2.19, 8.12, 116.43 ppm): 4 chemical-shift based assignments, quality = 0.783, support = 4.82, residual support = 19.4: HB2 GLU- 25 - HN THR 26 2.31 +/- 0.07 99.998% * 99.2539% (0.78 4.82 19.44) = 100.000% kept QG GLN 17 - HN THR 26 14.97 +/- 1.55 0.002% * 0.3192% (0.61 0.02 0.02) = 0.000% HB VAL 70 - HN THR 26 18.47 +/- 0.37 0.000% * 0.2561% (0.49 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN THR 26 19.83 +/- 0.31 0.000% * 0.1708% (0.32 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1142 (2.02, 8.12, 116.43 ppm): 9 chemical-shift based assignments, quality = 0.278, support = 4.82, residual support = 19.4: HB3 GLU- 25 - HN THR 26 3.35 +/- 0.16 95.885% * 94.0787% (0.28 4.82 19.44) = 99.968% kept HG3 GLN 30 - HN THR 26 6.32 +/- 0.54 2.450% * 0.9365% (0.67 0.02 5.72) = 0.025% HB2 GLN 30 - HN THR 26 7.03 +/- 0.86 1.644% * 0.3310% (0.24 0.02 5.72) = 0.006% QB GLU- 15 - HN THR 26 16.03 +/- 1.00 0.009% * 0.7667% (0.55 0.02 0.02) = 0.000% HB2 GLN 17 - HN THR 26 16.57 +/- 0.33 0.007% * 0.7667% (0.55 0.02 0.02) = 0.000% HB3 GLU- 100 - HN THR 26 18.74 +/- 1.13 0.004% * 0.4558% (0.32 0.02 0.02) = 0.000% HB3 PRO 68 - HN THR 26 24.74 +/- 0.47 0.001% * 1.3971% (1.00 0.02 0.02) = 0.000% HB ILE 119 - HN THR 26 23.25 +/- 0.39 0.001% * 0.3310% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN THR 26 30.17 +/- 0.54 0.000% * 0.9365% (0.67 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 1143 (1.50, 8.12, 116.43 ppm): 6 chemical-shift based assignments, quality = 0.882, support = 4.08, residual support = 17.5: QG2 THR 26 - HN THR 26 3.58 +/- 0.03 99.829% * 98.4898% (0.88 4.08 17.52) = 99.999% kept HB2 LYS+ 74 - HN THR 26 10.66 +/- 0.71 0.158% * 0.5366% (0.98 0.02 0.02) = 0.001% HG2 LYS+ 65 - HN THR 26 20.67 +/- 1.31 0.003% * 0.4285% (0.78 0.02 0.02) = 0.000% HB3 LEU 40 - HN THR 26 17.32 +/- 0.79 0.008% * 0.0900% (0.16 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN THR 26 27.91 +/- 0.29 0.000% * 0.3651% (0.67 0.02 0.02) = 0.000% QD LYS+ 66 - HN THR 26 22.81 +/- 0.70 0.002% * 0.0900% (0.16 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1144 (1.32, 8.12, 116.43 ppm): 7 chemical-shift based assignments, quality = 0.34, support = 0.0188, residual support = 0.0188: HB2 LEU 31 - HN THR 26 9.24 +/- 0.36 49.828% * 10.5971% (0.43 0.02 0.02) = 62.212% kept HB3 LEU 80 - HN THR 26 9.68 +/- 0.61 38.397% * 5.8158% (0.24 0.02 0.02) = 26.310% kept QG2 THR 77 - HN THR 26 12.22 +/- 0.32 9.273% * 4.8821% (0.20 0.02 0.02) = 5.334% kept QB ALA 88 - HN THR 26 17.37 +/- 0.44 1.140% * 17.9139% (0.73 0.02 0.02) = 2.406% HG2 LYS+ 99 - HN THR 26 18.58 +/- 0.78 0.777% * 22.7730% (0.92 0.02 0.02) = 2.085% HG2 LYS+ 38 - HN THR 26 19.56 +/- 0.30 0.555% * 24.5467% (1.00 0.02 0.02) = 1.604% HG2 LYS+ 111 - HN THR 26 31.65 +/- 0.61 0.031% * 13.4715% (0.55 0.02 0.02) = 0.049% Distance limit 4.96 A violated in 20 structures by 3.27 A, eliminated. Peak unassigned. Peak 1145 (3.76, 8.78, 120.28 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 5.62, residual support = 35.5: O HA VAL 24 - HN GLU- 25 3.57 +/- 0.01 99.999% * 99.8619% (0.84 5.62 35.45) = 100.000% kept HD2 PRO 68 - HN GLU- 25 23.12 +/- 0.61 0.001% * 0.1381% (0.32 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 1146 (2.18, 8.78, 120.28 ppm): 4 chemical-shift based assignments, quality = 0.325, support = 5.94, residual support = 122.7: O HB2 GLU- 25 - HN GLU- 25 2.98 +/- 0.15 99.896% * 98.8256% (0.32 5.94 122.69) = 100.000% kept HG3 GLU- 29 - HN GLU- 25 9.50 +/- 0.26 0.099% * 0.1687% (0.16 0.02 0.02) = 0.000% QG GLN 17 - HN GLU- 25 16.75 +/- 1.43 0.004% * 0.2030% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLU- 25 21.87 +/- 0.24 0.001% * 0.8027% (0.78 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 1147 (2.02, 8.78, 120.28 ppm): 9 chemical-shift based assignments, quality = 0.278, support = 5.94, residual support = 122.7: O HB3 GLU- 25 - HN GLU- 25 2.24 +/- 0.43 99.854% * 95.1382% (0.28 5.94 122.69) = 99.999% kept HG3 GLN 30 - HN GLU- 25 8.80 +/- 0.44 0.072% * 0.7689% (0.67 0.02 0.02) = 0.001% HB2 GLN 30 - HN GLU- 25 9.26 +/- 0.83 0.072% * 0.2718% (0.24 0.02 0.02) = 0.000% QB GLU- 15 - HN GLU- 25 18.36 +/- 0.93 0.001% * 0.6295% (0.55 0.02 0.02) = 0.000% HB2 GLN 17 - HN GLU- 25 18.39 +/- 0.33 0.001% * 0.6295% (0.55 0.02 0.02) = 0.000% HB3 GLU- 100 - HN GLU- 25 20.13 +/- 1.16 0.000% * 0.3743% (0.32 0.02 0.02) = 0.000% HB3 PRO 68 - HN GLU- 25 26.86 +/- 0.48 0.000% * 1.1471% (1.00 0.02 0.02) = 0.000% HB ILE 119 - HN GLU- 25 24.32 +/- 0.41 0.000% * 0.2718% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN GLU- 25 30.08 +/- 0.51 0.000% * 0.7689% (0.67 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1148 (1.29, 8.78, 120.28 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 3.34, residual support = 5.62: QG2 THR 23 - HN GLU- 25 4.01 +/- 0.17 99.757% * 99.4047% (0.49 3.34 5.62) = 99.999% kept QG2 THR 77 - HN GLU- 25 11.02 +/- 0.32 0.243% * 0.5953% (0.49 0.02 0.02) = 0.001% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 1149 (1.07, 8.78, 120.28 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 4.79, residual support = 35.5: QG2 VAL 24 - HN GLU- 25 3.51 +/- 0.48 99.998% * 99.5986% (0.92 4.79 35.45) = 100.000% kept HG LEU 63 - HN GLU- 25 24.41 +/- 0.62 0.001% * 0.3272% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 112 - HN GLU- 25 25.36 +/- 0.40 0.001% * 0.0741% (0.16 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.02 A, kept. Peak 1150 (2.52, 8.78, 120.28 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 5.35, residual support = 122.7: HG2 GLU- 25 - HN GLU- 25 4.04 +/- 0.71 99.991% * 99.9199% (0.92 5.35 122.69) = 100.000% kept HB3 PHE 95 - HN GLU- 25 20.19 +/- 0.82 0.009% * 0.0801% (0.20 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 1151 (3.76, 9.21, 123.27 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 4.04, residual support = 59.2: O HA VAL 24 - HN VAL 24 2.80 +/- 0.03 100.000% * 99.8081% (0.84 4.04 59.20) = 100.000% kept HD2 PRO 68 - HN VAL 24 22.29 +/- 0.65 0.000% * 0.1919% (0.32 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 1152 (2.12, 9.21, 123.27 ppm): 4 chemical-shift based assignments, quality = 0.882, support = 4.38, residual support = 59.2: O HB VAL 24 - HN VAL 24 2.19 +/- 0.15 99.995% * 98.8902% (0.88 4.38 59.20) = 100.000% kept QB GLN 32 - HN VAL 24 11.75 +/- 0.28 0.005% * 0.4006% (0.78 0.02 0.02) = 0.000% HG3 GLU- 100 - HN VAL 24 19.72 +/- 0.76 0.000% * 0.4893% (0.96 0.02 0.02) = 0.000% HB2 PRO 68 - HN VAL 24 25.30 +/- 0.48 0.000% * 0.2199% (0.43 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1153 (1.29, 9.21, 123.27 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 4.33, residual support = 15.6: QG2 THR 23 - HN VAL 24 2.13 +/- 0.17 99.978% * 99.5405% (0.49 4.33 15.59) = 100.000% kept QG2 THR 77 - HN VAL 24 8.86 +/- 0.34 0.022% * 0.4595% (0.49 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 1154 (1.10, 9.21, 123.27 ppm): 3 chemical-shift based assignments, quality = 0.783, support = 3.79, residual support = 59.2: QG1 VAL 24 - HN VAL 24 2.49 +/- 0.35 99.999% * 98.9425% (0.78 3.79 59.20) = 100.000% kept QG1 VAL 107 - HN VAL 24 17.85 +/- 0.33 0.001% * 0.6533% (0.98 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN VAL 24 24.10 +/- 0.37 0.000% * 0.4042% (0.61 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1155 (0.58, 9.21, 123.27 ppm): 6 chemical-shift based assignments, quality = 0.546, support = 0.75, residual support = 1.33: QD2 LEU 80 - HN VAL 24 2.90 +/- 0.44 99.479% * 86.6427% (0.55 0.75 1.33) = 99.975% kept QD1 LEU 73 - HN VAL 24 7.34 +/- 0.20 0.512% * 4.2100% (1.00 0.02 0.02) = 0.025% QD2 LEU 115 - HN VAL 24 16.71 +/- 0.72 0.004% * 2.5663% (0.61 0.02 0.02) = 0.000% QD1 LEU 63 - HN VAL 24 18.55 +/- 0.56 0.002% * 4.2100% (1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HN VAL 24 18.11 +/- 0.51 0.002% * 0.9975% (0.24 0.02 0.02) = 0.000% QD2 LEU 63 - HN VAL 24 19.67 +/- 0.29 0.001% * 1.3736% (0.32 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1156 (3.49, 7.33, 104.59 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 4.48, residual support = 15.5: HB2 HIS 22 - HN THR 23 4.64 +/- 0.01 99.985% * 99.6970% (0.98 4.48 15.46) = 100.000% kept HA LEU 63 - HN THR 23 20.02 +/- 0.19 0.015% * 0.3030% (0.67 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 1157 (3.23, 7.33, 104.59 ppm): 1 chemical-shift based assignment, quality = 0.546, support = 4.5, residual support = 15.5: HB3 HIS 22 - HN THR 23 4.27 +/- 0.03 100.000% *100.0000% (0.55 4.50 15.46) = 100.000% kept Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 1158 (2.58, 7.33, 104.59 ppm): 1 chemical-shift based assignment, quality = 0.995, support = 2.28, residual support = 2.7: HB3 CYS 21 - HN THR 23 4.52 +/- 0.11 100.000% *100.0000% (1.00 2.28 2.70) = 100.000% kept Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 1159 (1.49, 7.33, 104.59 ppm): 7 chemical-shift based assignments, quality = 0.485, support = 1.91, residual support = 11.8: QG2 THR 26 - HN THR 23 4.67 +/- 0.08 87.083% * 95.0759% (0.49 1.92 11.87) = 99.722% kept HB2 LYS+ 74 - HN THR 23 6.69 +/- 0.79 12.811% * 1.7969% (0.88 0.02 0.02) = 0.277% HB3 LEU 40 - HN THR 23 16.73 +/- 0.94 0.044% * 0.9911% (0.49 0.02 0.02) = 0.001% HG2 LYS+ 65 - HN THR 23 17.38 +/- 1.36 0.035% * 0.7642% (0.38 0.02 0.02) = 0.000% HG LEU 115 - HN THR 23 20.03 +/- 0.76 0.014% * 0.4029% (0.20 0.02 0.02) = 0.000% QB ALA 120 - HN THR 23 21.38 +/- 0.36 0.009% * 0.4029% (0.20 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN THR 23 26.26 +/- 0.29 0.003% * 0.5661% (0.28 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.01 A, kept. Peak 1160 (1.30, 7.33, 104.59 ppm): 2 chemical-shift based assignments, quality = 0.909, support = 0.0197, residual support = 0.0197: QG2 THR 77 - HN THR 23 10.10 +/- 0.39 96.206% * 71.0950% (0.92 0.02 0.02) = 98.422% kept QB ALA 88 - HN THR 23 17.40 +/- 0.45 3.794% * 28.9050% (0.38 0.02 0.02) = 1.578% Distance limit 4.16 A violated in 20 structures by 5.94 A, eliminated. Peak unassigned. Peak 1161 (0.57, 7.33, 104.59 ppm): 6 chemical-shift based assignments, quality = 0.208, support = 0.0198, residual support = 0.0198: QD1 LEU 73 - HN THR 23 5.77 +/- 0.21 44.307% * 10.8600% (0.24 0.02 0.02) = 51.989% kept QD1 LEU 80 - HN THR 23 5.56 +/- 1.38 52.759% * 7.5768% (0.16 0.02 0.02) = 43.192% kept QG2 VAL 41 - HN THR 23 9.54 +/- 0.65 2.079% * 17.2894% (0.38 0.02 0.02) = 3.883% kept QD2 LEU 98 - HN THR 23 11.47 +/- 0.82 0.731% * 7.5768% (0.16 0.02 0.02) = 0.599% QD2 LEU 63 - HN THR 23 17.83 +/- 0.27 0.051% * 45.8370% (1.00 0.02 0.02) = 0.251% QD1 LEU 63 - HN THR 23 16.87 +/- 0.40 0.074% * 10.8600% (0.24 0.02 0.02) = 0.086% Distance limit 4.17 A violated in 14 structures by 0.79 A, eliminated. Peak unassigned. Peak 1162 (3.23, 9.10, 120.75 ppm): 2 chemical-shift based assignments, quality = 0.956, support = 3.19, residual support = 33.1: O HB3 HIS 22 - HN HIS 22 3.56 +/- 0.04 99.999% * 99.6820% (0.96 3.19 33.05) = 100.000% kept HD3 ARG+ 54 - HN HIS 22 24.35 +/- 1.98 0.001% * 0.3180% (0.49 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 1163 (1.62, 7.87, 121.30 ppm): 10 chemical-shift based assignments, quality = 0.474, support = 0.0197, residual support = 0.0197: QB ALA 57 - HN ARG+ 54 4.77 +/- 0.21 87.518% * 15.1485% (0.48 0.02 0.02) = 98.255% kept QB ALA 57 - HN ASP- 62 6.86 +/- 0.12 10.209% * 1.7627% (0.06 0.02 0.02) = 1.334% HD3 LYS+ 111 - HN ARG+ 54 14.00 +/- 0.89 0.148% * 16.8256% (0.54 0.02 0.02) = 0.184% HD2 LYS+ 74 - HN ARG+ 54 12.73 +/- 1.00 0.283% * 4.5626% (0.15 0.02 0.02) = 0.096% HD2 LYS+ 74 - HN ASP- 62 9.81 +/- 1.18 1.567% * 0.5309% (0.02 0.02 0.02) = 0.062% HB3 LEU 123 - HN ASP- 62 13.51 +/- 0.71 0.182% * 3.0859% (0.10 0.02 0.02) = 0.042% HD3 LYS+ 111 - HN ASP- 62 15.93 +/- 0.82 0.070% * 1.9579% (0.06 0.02 0.02) = 0.010% HB3 LEU 123 - HN ARG+ 54 24.64 +/- 0.79 0.005% * 26.5200% (0.84 0.02 0.02) = 0.009% QD LYS+ 33 - HN ARG+ 54 27.39 +/- 0.64 0.003% * 26.5200% (0.84 0.02 0.02) = 0.005% QD LYS+ 33 - HN ASP- 62 20.34 +/- 1.16 0.016% * 3.0859% (0.10 0.02 0.02) = 0.004% Distance limit 4.63 A violated in 4 structures by 0.16 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1165 (3.08, 7.93, 121.01 ppm): 2 chemical-shift based assignments, quality = 0.783, support = 3.42, residual support = 31.2: O HB2 CYS 21 - HN CYS 21 2.55 +/- 0.46 99.999% * 99.8761% (0.78 3.42 31.18) = 100.000% kept HB2 CYS 21 - HN ILE 119 18.80 +/- 0.70 0.001% * 0.1239% (0.17 0.02 0.02) = 0.000% Distance limit 3.71 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 = 0.236, support = 3.43, residual support = 31.2: O HB3 CYS 21 - HN CYS 21 3.25 +/- 0.49 99.955% * 98.9139% (0.24 3.43 31.18) = 100.000% kept HG2 MET 96 - HN CYS 21 16.39 +/- 0.48 0.008% * 0.7953% (0.32 0.02 0.02) = 0.000% HG2 MET 96 - HN ILE 119 12.81 +/- 0.61 0.035% * 0.1685% (0.07 0.02 0.02) = 0.000% HB3 CYS 21 - HN ILE 119 19.79 +/- 0.56 0.002% * 0.1223% (0.05 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 1167 (1.84, 7.93, 121.01 ppm): 10 chemical-shift based assignments, quality = 0.263, support = 0.019, residual support = 1.24: HG LEU 123 - HN ILE 119 6.48 +/- 0.72 76.083% * 4.6298% (0.21 0.02 1.68) = 73.498% kept HB VAL 41 - HN CYS 21 10.29 +/- 1.14 6.228% * 13.3240% (0.61 0.02 0.02) = 17.314% kept QB LYS+ 66 - HN ILE 119 8.82 +/- 0.50 13.996% * 1.5106% (0.07 0.02 0.02) = 4.412% kept HG12 ILE 103 - HN CYS 21 15.92 +/- 0.40 0.372% * 18.3489% (0.84 0.02 0.02) = 1.425% HG12 ILE 103 - HN ILE 119 12.31 +/- 0.54 1.695% * 3.8865% (0.18 0.02 0.02) = 1.375% HG LEU 123 - HN CYS 21 18.96 +/- 1.07 0.137% * 21.8581% (1.00 0.02 0.02) = 0.624% HB VAL 41 - HN ILE 119 13.53 +/- 0.81 1.021% * 2.8222% (0.13 0.02 0.02) = 0.601% QB LYS+ 66 - HN CYS 21 16.65 +/- 0.23 0.280% * 7.1318% (0.32 0.02 0.02) = 0.417% HB3 PRO 52 - HN CYS 21 23.02 +/- 0.70 0.042% * 21.8581% (1.00 0.02 0.02) = 0.193% HB3 PRO 52 - HN ILE 119 18.78 +/- 1.19 0.146% * 4.6298% (0.21 0.02 0.02) = 0.141% Distance limit 3.90 A violated in 20 structures by 2.29 A, eliminated. Peak unassigned. Peak 1168 (1.13, 7.93, 121.01 ppm): 8 chemical-shift based assignments, quality = 0.311, support = 5.94, residual support = 192.0: HG13 ILE 119 - HN ILE 119 2.76 +/- 0.57 77.555% * 43.3559% (0.20 7.03 257.78) = 73.177% kept QB ALA 20 - HN CYS 21 3.54 +/- 0.02 22.327% * 55.2015% (0.61 2.99 12.35) = 26.822% kept HB3 LEU 31 - HN CYS 21 11.53 +/- 0.34 0.017% * 0.5626% (0.92 0.02 0.02) = 0.000% HG13 ILE 119 - HN CYS 21 15.96 +/- 0.47 0.003% * 0.5826% (0.96 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN ILE 119 8.92 +/- 0.61 0.095% * 0.0175% (0.03 0.02 0.02) = 0.000% QB ALA 20 - HN ILE 119 16.84 +/- 0.40 0.002% * 0.0783% (0.13 0.02 0.02) = 0.000% HB3 LEU 31 - HN ILE 119 18.96 +/- 0.52 0.001% * 0.1192% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN CYS 21 19.63 +/- 0.38 0.001% * 0.0825% (0.14 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1169 (0.76, 7.93, 121.01 ppm): 12 chemical-shift based assignments, quality = 0.277, support = 1.73, residual support = 10.6: QD2 LEU 73 - HN CYS 21 4.98 +/- 0.09 82.678% * 87.5708% (0.28 1.74 10.65) = 99.616% kept QG2 VAL 18 - HN CYS 21 7.75 +/- 0.54 6.419% * 1.3609% (0.38 0.02 0.02) = 0.120% QG1 VAL 41 - HN CYS 21 9.46 +/- 0.29 1.815% * 3.4666% (0.96 0.02 0.02) = 0.087% QG1 VAL 43 - HN CYS 21 9.07 +/- 0.40 2.377% * 2.6331% (0.73 0.02 0.02) = 0.086% HG LEU 31 - HN CYS 21 8.97 +/- 0.38 2.533% * 1.7650% (0.49 0.02 0.02) = 0.062% QG2 THR 46 - HN CYS 21 10.64 +/- 0.62 0.931% * 0.8548% (0.24 0.02 0.02) = 0.011% QG1 VAL 43 - HN ILE 119 10.20 +/- 0.27 1.141% * 0.5577% (0.15 0.02 0.02) = 0.009% QG1 VAL 41 - HN ILE 119 11.86 +/- 0.24 0.460% * 0.7343% (0.20 0.02 0.02) = 0.005% QG2 VAL 18 - HN ILE 119 10.95 +/- 0.48 0.757% * 0.2883% (0.08 0.02 0.02) = 0.003% QD2 LEU 73 - HN ILE 119 11.50 +/- 0.43 0.561% * 0.2136% (0.06 0.02 0.02) = 0.002% QG2 THR 46 - HN ILE 119 12.95 +/- 1.06 0.301% * 0.1811% (0.05 0.02 0.02) = 0.001% HG LEU 31 - HN ILE 119 18.92 +/- 0.50 0.028% * 0.3739% (0.10 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 2 structures by 0.19 A, kept. Peak 1170 (0.57, 7.93, 121.01 ppm): 12 chemical-shift based assignments, quality = 0.222, support = 4.61, residual support = 9.84: QD1 LEU 73 - HN CYS 21 3.61 +/- 0.23 33.526% * 87.3323% (0.24 4.97 10.65) = 90.460% kept QD1 LEU 63 - HN ILE 119 3.72 +/- 0.75 39.970% * 5.5791% (0.05 1.50 2.16) = 6.890% kept QD2 LEU 63 - HN ILE 119 4.04 +/- 0.48 21.604% * 3.9093% (0.21 0.25 2.16) = 2.609% kept QD1 LEU 80 - HN CYS 21 5.64 +/- 0.97 4.335% * 0.2450% (0.16 0.02 0.02) = 0.033% QG2 VAL 41 - HN CYS 21 7.71 +/- 0.68 0.400% * 0.5591% (0.38 0.02 0.02) = 0.007% QD2 LEU 98 - HN CYS 21 10.14 +/- 0.89 0.075% * 0.2450% (0.16 0.02 0.02) = 0.001% QD2 LEU 63 - HN CYS 21 15.06 +/- 0.26 0.006% * 1.4823% (1.00 0.02 0.02) = 0.000% QG2 VAL 41 - HN ILE 119 11.55 +/- 0.48 0.031% * 0.1184% (0.08 0.02 0.02) = 0.000% QD1 LEU 63 - HN CYS 21 14.28 +/- 0.40 0.008% * 0.3512% (0.24 0.02 0.02) = 0.000% QD2 LEU 98 - HN ILE 119 11.96 +/- 0.87 0.028% * 0.0519% (0.03 0.02 0.02) = 0.000% QD1 LEU 73 - HN ILE 119 13.82 +/- 0.37 0.010% * 0.0744% (0.05 0.02 0.02) = 0.000% QD1 LEU 80 - HN ILE 119 14.72 +/- 0.90 0.007% * 0.0519% (0.03 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 1172 (8.16, 7.92, 121.27 ppm): 6 chemical-shift based assignments, quality = 0.332, support = 0.0198, residual support = 1.26: HN GLN 116 - HN ILE 119 4.90 +/- 0.08 94.555% * 9.7234% (0.24 0.02 1.50) = 83.639% kept HN GLU- 114 - HN ILE 119 8.12 +/- 0.11 4.619% * 36.3988% (0.88 0.02 0.02) = 15.295% kept HN LEU 71 - HN ILE 119 13.83 +/- 0.32 0.190% * 36.3988% (0.88 0.02 0.02) = 0.631% HN LEU 71 - HN CYS 21 11.39 +/- 0.24 0.608% * 7.7097% (0.19 0.02 0.02) = 0.426% HN GLU- 114 - HN CYS 21 23.48 +/- 0.34 0.008% * 7.7097% (0.19 0.02 0.02) = 0.006% HN GLN 116 - HN CYS 21 20.16 +/- 0.34 0.020% * 2.0595% (0.05 0.02 0.02) = 0.004% Distance limit 3.54 A violated in 20 structures by 1.32 A, eliminated. Peak unassigned. Peak 1173 (7.23, 7.92, 121.27 ppm): 6 chemical-shift based assignments, quality = 0.988, support = 0.0199, residual support = 6.06: HN HIS 122 - HN ILE 119 4.74 +/- 0.05 97.447% * 36.2024% (1.00 0.02 6.10) = 99.269% kept HN PHE 59 - HN ILE 119 8.91 +/- 0.28 2.255% * 10.1161% (0.28 0.02 8.96) = 0.642% HH2 TRP 87 - HN ILE 119 17.28 +/- 0.52 0.042% * 36.2024% (1.00 0.02 0.02) = 0.043% HH2 TRP 87 - HN CYS 21 13.76 +/- 0.54 0.168% * 7.6682% (0.21 0.02 0.02) = 0.036% HN HIS 122 - HN CYS 21 18.98 +/- 0.38 0.024% * 7.6682% (0.21 0.02 0.02) = 0.005% HN PHE 59 - HN CYS 21 16.15 +/- 0.34 0.063% * 2.1427% (0.06 0.02 0.02) = 0.004% Distance limit 4.45 A violated in 12 structures by 0.30 A, eliminated. Peak unassigned. Peak 1174 (8.71, 7.93, 121.01 ppm): 2 chemical-shift based assignments, quality = 0.882, support = 2.86, residual support = 12.4: HN ALA 20 - HN CYS 21 4.29 +/- 0.06 99.988% * 99.8520% (0.88 2.86 12.35) = 100.000% kept HN ALA 20 - HN ILE 119 19.47 +/- 0.42 0.012% * 0.1480% (0.19 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 1175 (7.42, 7.92, 121.27 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.56, residual support = 44.5: T HN ALA 120 - HN ILE 119 2.74 +/- 0.05 93.672% * 99.4499% (1.00 5.56 44.53) = 99.985% kept HE21 GLN 116 - HN ILE 119 5.16 +/- 1.02 6.289% * 0.2171% (0.61 0.02 1.50) = 0.015% HN ALA 57 - HN ILE 119 10.25 +/- 0.35 0.036% * 0.1743% (0.49 0.02 0.02) = 0.000% HN ALA 57 - HN CYS 21 16.70 +/- 0.40 0.002% * 0.0369% (0.10 0.02 0.02) = 0.000% T HN ALA 120 - HN CYS 21 19.96 +/- 0.40 0.001% * 0.0758% (0.21 0.02 0.02) = 0.000% HE21 GLN 116 - HN CYS 21 21.57 +/- 1.19 0.000% * 0.0460% (0.13 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 1176 (3.87, 7.92, 121.27 ppm): 10 chemical-shift based assignments, quality = 0.956, support = 4.67, residual support = 37.9: HB THR 118 - HN ILE 119 3.30 +/- 0.14 99.895% * 98.5210% (0.96 4.67 37.92) = 100.000% kept HB THR 39 - HN CYS 21 11.38 +/- 0.27 0.061% * 0.0511% (0.12 0.02 0.02) = 0.000% HB THR 39 - HN ILE 119 16.23 +/- 0.35 0.007% * 0.2410% (0.55 0.02 0.02) = 0.000% HB3 SER 37 - HN CYS 21 14.52 +/- 0.50 0.014% * 0.0732% (0.17 0.02 0.02) = 0.000% HA ILE 89 - HN ILE 119 19.49 +/- 0.71 0.002% * 0.3455% (0.78 0.02 0.02) = 0.000% HB3 SER 37 - HN ILE 119 19.63 +/- 0.38 0.002% * 0.3455% (0.78 0.02 0.02) = 0.000% QB SER 13 - HN CYS 21 16.37 +/- 2.13 0.010% * 0.0455% (0.10 0.02 0.02) = 0.000% QB SER 13 - HN ILE 119 21.92 +/- 0.92 0.001% * 0.2148% (0.49 0.02 0.02) = 0.000% HA ILE 89 - HN CYS 21 18.28 +/- 0.30 0.004% * 0.0732% (0.17 0.02 0.02) = 0.000% HB THR 118 - HN CYS 21 19.37 +/- 0.36 0.003% * 0.0894% (0.20 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 1178 (2.26, 7.92, 121.27 ppm): 16 chemical-shift based assignments, quality = 0.783, support = 7.63, residual support = 257.8: HG12 ILE 119 - HN ILE 119 2.28 +/- 0.15 99.900% * 98.1524% (0.78 7.63 257.78) = 100.000% kept HB2 ASP- 44 - HN ILE 119 9.80 +/- 0.74 0.020% * 0.2574% (0.78 0.02 0.02) = 0.000% HB3 PHE 72 - HN CYS 21 8.72 +/- 0.20 0.035% * 0.0643% (0.20 0.02 0.02) = 0.000% HB3 PHE 72 - HN ILE 119 12.31 +/- 0.31 0.004% * 0.3036% (0.92 0.02 7.47) = 0.000% QG GLU- 14 - HN CYS 21 13.61 +/- 2.34 0.009% * 0.0582% (0.18 0.02 0.02) = 0.000% HB2 ASP- 44 - HN CYS 21 11.10 +/- 0.85 0.008% * 0.0545% (0.17 0.02 0.02) = 0.000% QG GLU- 15 - HN CYS 21 11.68 +/- 1.59 0.008% * 0.0423% (0.13 0.02 0.02) = 0.000% HB2 GLU- 29 - HN CYS 21 10.38 +/- 0.41 0.012% * 0.0164% (0.05 0.02 0.02) = 0.000% QG GLU- 15 - HN ILE 119 17.09 +/- 0.94 0.001% * 0.1995% (0.61 0.02 0.02) = 0.000% QG GLU- 14 - HN ILE 119 18.64 +/- 1.08 0.000% * 0.2747% (0.84 0.02 0.02) = 0.000% QG GLN 90 - HN ILE 119 21.39 +/- 0.64 0.000% * 0.3224% (0.98 0.02 0.02) = 0.000% HG12 ILE 119 - HN CYS 21 16.70 +/- 0.32 0.001% * 0.0545% (0.17 0.02 0.02) = 0.000% QG GLN 90 - HN CYS 21 18.02 +/- 1.08 0.000% * 0.0683% (0.21 0.02 0.02) = 0.000% HG3 MET 92 - HN ILE 119 20.24 +/- 1.02 0.000% * 0.0445% (0.14 0.02 0.02) = 0.000% HB2 GLU- 29 - HN ILE 119 24.71 +/- 0.39 0.000% * 0.0775% (0.24 0.02 0.02) = 0.000% HG3 MET 92 - HN CYS 21 21.79 +/- 0.89 0.000% * 0.0094% (0.03 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 1179 (2.04, 7.92, 121.27 ppm): 14 chemical-shift based assignments, quality = 0.835, support = 7.25, residual support = 257.8: O HB ILE 119 - HN ILE 119 2.50 +/- 0.07 99.083% * 98.3333% (0.84 7.25 257.78) = 99.999% kept HG3 GLN 30 - HN CYS 21 6.30 +/- 0.89 0.621% * 0.0675% (0.21 0.02 0.02) = 0.000% HB2 GLN 30 - HN CYS 21 6.74 +/- 0.34 0.277% * 0.0575% (0.18 0.02 0.02) = 0.000% HB VAL 108 - HN ILE 119 12.28 +/- 0.50 0.007% * 0.1581% (0.49 0.02 0.02) = 0.000% HB3 PRO 68 - HN ILE 119 12.61 +/- 0.80 0.006% * 0.1581% (0.49 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ILE 119 18.36 +/- 0.48 0.001% * 0.2999% (0.92 0.02 0.02) = 0.000% HB2 GLN 30 - HN ILE 119 19.09 +/- 0.81 0.001% * 0.2714% (0.84 0.02 0.02) = 0.000% HG3 GLN 30 - HN ILE 119 19.99 +/- 1.03 0.000% * 0.3185% (0.98 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ILE 119 18.48 +/- 0.45 0.001% * 0.1219% (0.38 0.02 0.02) = 0.000% HB3 GLU- 100 - HN CYS 21 18.13 +/- 0.94 0.001% * 0.0635% (0.20 0.02 0.02) = 0.000% HB ILE 119 - HN CYS 21 17.74 +/- 0.42 0.001% * 0.0575% (0.18 0.02 0.02) = 0.000% HB3 PRO 68 - HN CYS 21 19.68 +/- 0.39 0.000% * 0.0335% (0.10 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN CYS 21 21.26 +/- 0.90 0.000% * 0.0258% (0.08 0.02 0.02) = 0.000% HB VAL 108 - HN CYS 21 23.39 +/- 0.53 0.000% * 0.0335% (0.10 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 1180 (1.12, 7.92, 121.27 ppm): 10 chemical-shift based assignments, quality = 0.972, support = 6.97, residual support = 255.6: HG13 ILE 119 - HN ILE 119 2.76 +/- 0.57 77.430% * 96.4593% (0.98 7.03 257.78) = 99.151% kept QB ALA 20 - HN CYS 21 3.54 +/- 0.02 22.234% * 2.8765% (0.07 2.99 12.35) = 0.849% HD3 LYS+ 112 - HN ILE 119 8.92 +/- 0.61 0.094% * 0.0909% (0.32 0.02 0.02) = 0.000% QG1 VAL 24 - HN CYS 21 7.78 +/- 0.40 0.217% * 0.0117% (0.04 0.02 0.02) = 0.000% HB3 LEU 31 - HN CYS 21 11.53 +/- 0.34 0.017% * 0.0590% (0.21 0.02 0.02) = 0.000% HB3 LEU 31 - HN ILE 119 18.96 +/- 0.52 0.001% * 0.2787% (1.00 0.02 0.02) = 0.000% QB ALA 20 - HN ILE 119 16.84 +/- 0.40 0.002% * 0.0909% (0.32 0.02 0.02) = 0.000% HG13 ILE 119 - HN CYS 21 15.96 +/- 0.47 0.003% * 0.0582% (0.21 0.02 0.02) = 0.000% QG1 VAL 24 - HN ILE 119 19.00 +/- 1.09 0.001% * 0.0554% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN CYS 21 19.63 +/- 0.38 0.001% * 0.0193% (0.07 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1181 (0.99, 7.92, 121.27 ppm): 10 chemical-shift based assignments, quality = 0.678, support = 0.0196, residual support = 0.326: QD2 LEU 40 - HN ILE 119 7.61 +/- 0.40 16.318% * 21.3088% (0.88 0.02 0.02) = 42.364% kept QD1 LEU 67 - HN ILE 119 8.87 +/- 1.80 12.470% * 20.1685% (0.84 0.02 0.02) = 30.643% kept HG3 LYS+ 74 - HN CYS 21 6.57 +/- 0.39 40.054% * 2.4895% (0.10 0.02 2.54) = 12.149% kept HB VAL 75 - HN CYS 21 7.22 +/- 0.83 26.008% * 2.7929% (0.12 0.02 0.02) = 8.850% kept QG2 ILE 103 - HN ILE 119 10.84 +/- 0.36 1.953% * 16.1049% (0.67 0.02 0.02) = 3.833% kept QD2 LEU 40 - HN CYS 21 11.41 +/- 0.68 1.527% * 4.5135% (0.19 0.02 0.02) = 0.840% QD1 LEU 67 - HN CYS 21 12.18 +/- 0.56 1.036% * 4.2720% (0.18 0.02 0.02) = 0.539% HB VAL 75 - HN ILE 119 15.06 +/- 1.12 0.302% * 13.1856% (0.55 0.02 0.02) = 0.485% HG3 LYS+ 74 - HN ILE 119 16.72 +/- 0.96 0.157% * 11.7532% (0.49 0.02 0.02) = 0.225% QG2 ILE 103 - HN CYS 21 16.22 +/- 0.32 0.174% * 3.4112% (0.14 0.02 0.02) = 0.072% Distance limit 3.83 A violated in 20 structures by 1.78 A, eliminated. Peak unassigned. Peak 1182 (0.21, 7.92, 121.27 ppm): 2 chemical-shift based assignments, quality = 0.278, support = 6.33, residual support = 37.9: QG2 THR 118 - HN ILE 119 2.44 +/- 0.17 99.998% * 99.9332% (0.28 6.33 37.92) = 100.000% kept QG2 THR 118 - HN CYS 21 14.47 +/- 0.31 0.002% * 0.0668% (0.06 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 1183 (1.46, 7.92, 121.27 ppm): 16 chemical-shift based assignments, quality = 0.585, support = 3.7, residual support = 43.2: QB ALA 120 - HN ILE 119 4.15 +/- 0.05 40.645% * 92.9955% (0.61 3.78 44.53) = 96.140% kept HG LEU 73 - HN CYS 21 3.99 +/- 0.20 51.331% * 2.8565% (0.04 1.68 10.65) = 3.730% kept HB3 LEU 115 - HN ILE 119 6.00 +/- 0.50 5.107% * 0.7152% (0.88 0.02 0.02) = 0.093% HG LEU 115 - HN ILE 119 7.03 +/- 0.59 2.037% * 0.4915% (0.61 0.02 0.02) = 0.025% HG LEU 67 - HN ILE 119 10.61 +/- 2.02 0.276% * 0.7944% (0.98 0.02 0.02) = 0.006% HG LEU 40 - HN ILE 119 9.51 +/- 0.50 0.305% * 0.7152% (0.88 0.02 0.02) = 0.006% HB3 LEU 40 - HN ILE 119 10.73 +/- 0.44 0.141% * 0.2253% (0.28 0.02 0.02) = 0.001% HG LEU 67 - HN CYS 21 13.28 +/- 0.66 0.041% * 0.1683% (0.21 0.02 0.02) = 0.000% HG LEU 40 - HN CYS 21 13.62 +/- 1.23 0.037% * 0.1515% (0.19 0.02 0.02) = 0.000% HG LEU 73 - HN ILE 119 15.80 +/- 0.59 0.014% * 0.1604% (0.20 0.02 0.02) = 0.000% HB3 LEU 40 - HN CYS 21 13.50 +/- 1.03 0.039% * 0.0477% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 119 18.26 +/- 1.05 0.006% * 0.2631% (0.32 0.02 0.02) = 0.000% HB3 LEU 115 - HN CYS 21 18.76 +/- 0.71 0.005% * 0.1515% (0.19 0.02 0.02) = 0.000% HG LEU 115 - HN CYS 21 17.76 +/- 0.89 0.007% * 0.1041% (0.13 0.02 0.02) = 0.000% QB ALA 120 - HN CYS 21 18.65 +/- 0.36 0.005% * 0.1041% (0.13 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN CYS 21 19.54 +/- 0.83 0.004% * 0.0557% (0.07 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1184 (0.13, 7.93, 121.01 ppm): 4 chemical-shift based assignments, quality = 0.907, support = 0.02, residual support = 0.02: QG2 VAL 75 - HN CYS 21 5.80 +/- 0.33 59.121% * 43.7331% (1.00 0.02 0.02) = 85.622% kept QG2 VAL 42 - HN ILE 119 6.29 +/- 0.30 36.881% * 8.2158% (0.19 0.02 0.02) = 10.034% kept QG2 VAL 42 - HN CYS 21 9.57 +/- 0.44 3.188% * 38.7878% (0.88 0.02 0.02) = 4.095% kept QG2 VAL 75 - HN ILE 119 12.02 +/- 0.81 0.810% * 9.2633% (0.21 0.02 0.02) = 0.249% Distance limit 4.78 A violated in 17 structures by 0.52 A, eliminated. Peak unassigned. Peak 1185 (1.15, 8.71, 131.46 ppm): 4 chemical-shift based assignments, quality = 0.667, support = 3.62, residual support = 11.3: O QB ALA 20 - HN ALA 20 2.10 +/- 0.10 100.000% * 98.4150% (0.67 3.62 11.27) = 100.000% kept QG2 VAL 107 - HN ALA 20 17.62 +/- 0.61 0.000% * 0.6387% (0.78 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN ALA 20 25.54 +/- 0.38 0.000% * 0.8120% (1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HN ALA 20 20.27 +/- 0.58 0.000% * 0.1342% (0.16 0.02 0.02) = 0.000% Distance limit 3.42 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 = 0.98, support = 1.97, residual support = 19.9: QG2 ILE 19 - HN ALA 20 2.33 +/- 0.21 99.998% * 99.8298% (0.98 1.97 19.94) = 100.000% kept QD1 LEU 98 - HN ALA 20 14.21 +/- 0.66 0.002% * 0.1702% (0.16 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 1187 (2.00, 8.93, 131.32 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 4.63, residual support = 120.3: O HB ILE 19 - HN ILE 19 2.63 +/- 0.06 98.705% * 98.1864% (0.92 4.63 120.32) = 99.997% kept HB2 GLN 17 - HN ILE 19 5.51 +/- 0.21 1.203% * 0.2237% (0.49 0.02 0.02) = 0.003% QB GLU- 15 - HN ILE 19 8.70 +/- 0.50 0.082% * 0.2237% (0.49 0.02 0.02) = 0.000% HG2 PRO 68 - HN ILE 19 14.20 +/- 0.39 0.004% * 0.3838% (0.84 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ILE 19 14.24 +/- 0.32 0.004% * 0.3596% (0.78 0.02 0.02) = 0.000% QB GLU- 114 - HN ILE 19 19.25 +/- 0.28 0.001% * 0.4504% (0.98 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ILE 19 22.49 +/- 0.49 0.000% * 0.1725% (0.38 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 1188 (1.43, 8.93, 131.32 ppm): 8 chemical-shift based assignments, quality = 0.486, support = 4.96, residual support = 120.2: HG12 ILE 19 - HN ILE 19 3.42 +/- 0.30 90.082% * 95.9353% (0.49 4.96 120.32) = 99.938% kept HG LEU 73 - HN ILE 19 5.56 +/- 0.67 7.639% * 0.4820% (0.61 0.02 4.00) = 0.043% QB ALA 61 - HN ILE 19 6.60 +/- 0.37 1.999% * 0.7335% (0.92 0.02 0.02) = 0.017% HB3 LEU 67 - HN ILE 19 10.13 +/- 0.53 0.144% * 0.7946% (1.00 0.02 0.02) = 0.001% HG LEU 80 - HN ILE 19 10.78 +/- 0.60 0.104% * 0.5300% (0.67 0.02 0.02) = 0.001% QG LYS+ 66 - HN ILE 19 13.27 +/- 0.68 0.027% * 0.7013% (0.88 0.02 0.02) = 0.000% QB ALA 110 - HN ILE 19 17.86 +/- 0.67 0.005% * 0.4820% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 19 21.47 +/- 0.83 0.002% * 0.3413% (0.43 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.01 A, kept. Peak 1189 (1.24, 8.93, 131.32 ppm): 7 chemical-shift based assignments, quality = 0.922, support = 4.63, residual support = 120.2: HG13 ILE 19 - HN ILE 19 3.62 +/- 0.11 86.219% * 98.1966% (0.92 4.63 120.32) = 99.928% kept HG2 LYS+ 74 - HN ILE 19 5.52 +/- 1.01 11.157% * 0.4503% (0.98 0.02 3.68) = 0.059% HG LEU 71 - HN ILE 19 7.32 +/- 1.18 2.206% * 0.4392% (0.96 0.02 0.02) = 0.011% QG2 THR 39 - HN ILE 19 8.96 +/- 0.45 0.400% * 0.1973% (0.43 0.02 0.02) = 0.001% HG3 LYS+ 99 - HN ILE 19 17.01 +/- 0.89 0.009% * 0.4571% (1.00 0.02 0.02) = 0.000% QB ALA 91 - HN ILE 19 18.71 +/- 0.96 0.005% * 0.1973% (0.43 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ILE 19 19.70 +/- 0.46 0.003% * 0.0622% (0.14 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 1190 (0.84, 8.93, 131.32 ppm): 4 chemical-shift based assignments, quality = 0.415, support = 0.0199, residual support = 0.0199: QD1 LEU 71 - HN ILE 19 6.84 +/- 1.05 84.691% * 22.0659% (0.43 0.02 0.02) = 90.861% kept QG1 VAL 70 - HN ILE 19 10.00 +/- 0.65 11.429% * 8.4489% (0.16 0.02 0.02) = 4.695% kept QD1 LEU 123 - HN ILE 19 11.97 +/- 0.95 3.650% * 22.0659% (0.43 0.02 0.02) = 3.916% kept HB3 LEU 104 - HN ILE 19 19.12 +/- 0.97 0.229% * 47.4194% (0.92 0.02 0.02) = 0.527% Distance limit 3.74 A violated in 20 structures by 2.88 A, eliminated. Peak unassigned. Peak 1191 (0.75, 8.93, 131.32 ppm): 5 chemical-shift based assignments, quality = 0.803, support = 4.62, residual support = 36.1: QG2 VAL 18 - HN ILE 19 4.03 +/- 0.34 58.899% * 74.2944% (0.92 4.53 16.83) = 81.341% kept QD1 ILE 19 - HN ILE 19 4.24 +/- 0.76 40.467% * 24.8011% (0.28 5.02 120.32) = 18.656% kept QG1 VAL 43 - HN ILE 19 10.17 +/- 0.49 0.233% * 0.3483% (0.98 0.02 0.02) = 0.002% QG2 THR 46 - HN ILE 19 10.50 +/- 0.70 0.212% * 0.2781% (0.78 0.02 0.02) = 0.001% QG1 VAL 41 - HN ILE 19 10.50 +/- 0.34 0.189% * 0.2781% (0.78 0.02 0.02) = 0.001% Distance limit 3.83 A violated in 0 structures by 0.03 A, kept. Peak 1192 (1.43, 8.71, 131.46 ppm): 8 chemical-shift based assignments, quality = 0.486, support = 4.28, residual support = 19.9: HG12 ILE 19 - HN ALA 20 4.52 +/- 0.20 90.476% * 95.3253% (0.49 4.29 19.94) = 99.931% kept HG LEU 73 - HN ALA 20 7.14 +/- 0.40 6.436% * 0.5543% (0.61 0.02 0.02) = 0.041% QB ALA 61 - HN ALA 20 8.69 +/- 0.38 1.903% * 0.8436% (0.92 0.02 0.02) = 0.019% HG LEU 80 - HN ALA 20 9.71 +/- 0.64 1.039% * 0.6095% (0.67 0.02 0.02) = 0.007% HB3 LEU 67 - HN ALA 20 14.47 +/- 0.52 0.089% * 0.9139% (1.00 0.02 0.02) = 0.001% QG LYS+ 66 - HN ALA 20 16.76 +/- 0.64 0.037% * 0.8065% (0.88 0.02 0.02) = 0.000% QB ALA 110 - HN ALA 20 19.29 +/- 1.01 0.016% * 0.5543% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 20 23.44 +/- 0.85 0.005% * 0.3926% (0.43 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 1193 (1.43, 7.93, 121.01 ppm): 16 chemical-shift based assignments, quality = 0.592, support = 1.64, residual support = 10.4: HG LEU 73 - HN CYS 21 3.99 +/- 0.20 92.297% * 51.4000% (0.61 1.68 10.65) = 97.670% kept HG12 ILE 19 - HN CYS 21 7.30 +/- 0.08 2.570% * 42.8604% (0.49 1.75 0.02) = 2.268% HG LEU 80 - HN CYS 21 6.97 +/- 0.35 3.583% * 0.6722% (0.67 0.02 0.02) = 0.050% QB ALA 61 - HN CYS 21 10.25 +/- 0.29 0.331% * 0.9303% (0.92 0.02 0.02) = 0.006% HB3 LEU 67 - HN ILE 119 10.27 +/- 0.37 0.339% * 0.2135% (0.21 0.02 0.02) = 0.001% QG LYS+ 66 - HN ILE 119 10.39 +/- 0.66 0.322% * 0.1884% (0.19 0.02 0.02) = 0.001% QB ALA 61 - HN ILE 119 10.64 +/- 0.29 0.272% * 0.1971% (0.20 0.02 0.02) = 0.001% HB3 LEU 67 - HN CYS 21 14.15 +/- 0.63 0.052% * 1.0078% (1.00 0.02 0.02) = 0.001% QB ALA 110 - HN ILE 119 11.80 +/- 0.51 0.147% * 0.1295% (0.13 0.02 0.02) = 0.000% QG LYS+ 66 - HN CYS 21 17.75 +/- 0.61 0.013% * 0.8894% (0.88 0.02 0.02) = 0.000% QB ALA 110 - HN CYS 21 19.16 +/- 0.80 0.008% * 0.6113% (0.61 0.02 0.02) = 0.000% HG LEU 73 - HN ILE 119 15.80 +/- 0.59 0.025% * 0.1295% (0.13 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN CYS 21 19.54 +/- 0.83 0.007% * 0.4329% (0.43 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 119 18.82 +/- 1.34 0.009% * 0.1424% (0.14 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 119 18.17 +/- 0.65 0.011% * 0.1039% (0.10 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 119 18.26 +/- 1.05 0.012% * 0.0917% (0.09 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 1194 (2.19, 7.45, 112.50 ppm): 4 chemical-shift based assignments, quality = 0.303, support = 3.17, residual support = 84.4: O QG GLN 17 - HE21 GLN 17 2.18 +/- 0.11 99.997% * 97.9616% (0.30 3.17 84.41) = 100.000% kept HB VAL 70 - HE21 GLN 17 13.28 +/- 1.33 0.002% * 0.4667% (0.23 0.02 0.02) = 0.000% HB2 GLU- 25 - HE21 GLN 17 19.16 +/- 2.34 0.000% * 0.8719% (0.43 0.02 0.02) = 0.000% HB2 LYS+ 38 - HE21 GLN 17 21.39 +/- 1.27 0.000% * 0.6997% (0.34 0.02 0.02) = 0.000% Distance limit 4.61 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 = 0.487, support = 5.17, residual support = 42.1: T HN VAL 18 - HN GLN 17 4.55 +/- 0.02 99.100% * 99.6601% (0.49 5.17 42.06) = 99.997% kept HN SER 13 - HN GLN 17 10.31 +/- 0.95 0.900% * 0.3399% (0.43 0.02 0.02) = 0.003% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1196 (7.68, 8.27, 122.56 ppm): 3 chemical-shift based assignments, quality = 0.771, support = 5.17, residual support = 42.1: T HN GLN 17 - HN VAL 18 4.55 +/- 0.02 99.894% * 99.0943% (0.77 5.17 42.06) = 100.000% kept HD21 ASN 69 - HN VAL 18 14.55 +/- 0.79 0.098% * 0.4562% (0.92 0.02 0.02) = 0.000% HN TRP 87 - HN VAL 18 22.12 +/- 0.71 0.008% * 0.4495% (0.90 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 1197 (8.46, 8.93, 131.32 ppm): 2 chemical-shift based assignments, quality = 0.698, support = 0.02, residual support = 0.02: HN THR 46 - HN ILE 19 13.69 +/- 0.55 91.059% * 41.9458% (0.67 0.02 0.02) = 88.036% kept HN MET 92 - HN ILE 19 20.93 +/- 2.16 8.941% * 58.0542% (0.92 0.02 0.02) = 11.964% kept Distance limit 4.94 A violated in 20 structures by 8.53 A, eliminated. Peak unassigned. Peak 1198 (8.11, 9.21, 123.27 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 2.49, residual support = 2.49: HN THR 26 - HN VAL 24 4.71 +/- 0.07 100.000% *100.0000% (0.73 2.49 2.49) = 100.000% kept Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 1199 (7.33, 9.21, 123.27 ppm): 5 chemical-shift based assignments, quality = 0.956, support = 3.27, residual support = 15.6: HN THR 23 - HN VAL 24 4.65 +/- 0.01 90.175% * 98.3485% (0.96 3.27 15.59) = 99.962% kept HE3 TRP 27 - HN VAL 24 6.75 +/- 0.18 9.755% * 0.3438% (0.55 0.02 20.61) = 0.038% QE PHE 95 - HN VAL 24 16.01 +/- 0.49 0.055% * 0.6172% (0.98 0.02 0.02) = 0.000% QD PHE 55 - HN VAL 24 22.65 +/- 1.40 0.007% * 0.4200% (0.67 0.02 0.02) = 0.000% HN LEU 67 - HN VAL 24 22.14 +/- 0.44 0.008% * 0.2705% (0.43 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 1200 (10.58, 10.20, 129.00 ppm): 1 chemical-shift based assignment, quality = 0.236, support = 0.02, residual support = 3.0: HE1 TRP 87 - HE1 TRP 27 5.28 +/- 0.39 100.000% *100.0000% (0.24 0.02 3.00) = 100.000% kept Distance limit 4.36 A violated in 19 structures by 0.92 A, eliminated. Peak unassigned. Peak 1202 (8.08, 8.36, 120.50 ppm): 4 chemical-shift based assignments, quality = 0.956, support = 3.92, residual support = 18.3: T HN ALA 34 - HN ASN 35 2.72 +/- 0.02 96.444% * 99.1754% (0.96 3.92 18.28) = 99.995% kept HN GLN 32 - HN ASN 35 4.71 +/- 0.08 3.555% * 0.1248% (0.24 0.02 3.56) = 0.005% T HN LEU 80 - HN ASN 35 18.27 +/- 0.48 0.001% * 0.4421% (0.84 0.02 0.02) = 0.000% HN CYS 53 - HN ASN 35 28.80 +/- 0.56 0.000% * 0.2576% (0.49 0.02 0.02) = 0.000% Distance limit 3.75 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 = 0.956, support = 3.83, residual support = 11.2: HN SER 37 - HN GLU- 36 2.39 +/- 0.03 99.998% * 99.0028% (0.96 3.83 11.22) = 100.000% kept HN CYS 21 - HN GLU- 36 15.43 +/- 0.28 0.001% * 0.0733% (0.14 0.02 0.02) = 0.000% HN ILE 89 - HN GLU- 36 21.74 +/- 0.41 0.000% * 0.5307% (0.98 0.02 0.02) = 0.000% HN ILE 119 - HN GLU- 36 21.58 +/- 0.36 0.000% * 0.3932% (0.73 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 1204 (7.88, 7.75, 114.55 ppm): 2 chemical-shift based assignments, quality = 0.995, support = 5.32, residual support = 22.0: T HN LYS+ 38 - HN THR 39 2.73 +/- 0.09 100.000% * 99.8379% (1.00 5.32 22.04) = 100.000% kept HN ARG+ 54 - HN THR 39 28.92 +/- 0.34 0.000% * 0.1621% (0.43 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 1205 (9.33, 9.16, 125.94 ppm): 1 chemical-shift based assignment, quality = 0.546, support = 4.0, residual support = 14.9: HN MET 96 - HN VAL 43 3.76 +/- 0.10 100.000% *100.0000% (0.55 4.00 14.91) = 100.000% kept Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 1206 (8.97, 8.78, 123.55 ppm): 1 chemical-shift based assignment, quality = 0.995, support = 0.02, residual support = 0.02: HN LYS+ 106 - HN ASP- 44 11.87 +/- 0.20 100.000% *100.0000% (1.00 0.02 0.02) = 100.000% kept Distance limit 4.57 A violated in 20 structures by 7.30 A, eliminated. Peak unassigned. Peak 1207 (8.97, 9.16, 125.94 ppm): 1 chemical-shift based assignment, quality = 0.995, support = 0.02, residual support = 0.02: HN LYS+ 106 - HN VAL 43 8.95 +/- 0.19 100.000% *100.0000% (1.00 0.02 0.02) = 100.000% kept Distance limit 4.59 A violated in 20 structures by 4.36 A, eliminated. Peak unassigned. Peak 1208 (7.58, 8.78, 123.55 ppm): 5 chemical-shift based assignments, quality = 0.881, support = 0.0199, residual support = 0.0199: HN ALA 84 - HN ASP- 44 9.50 +/- 0.44 57.180% * 28.2839% (1.00 0.02 0.02) = 72.086% kept HN LEU 63 - HN ASP- 44 11.01 +/- 0.21 23.823% * 10.6685% (0.38 0.02 0.02) = 11.328% kept HN ILE 56 - HN ASP- 44 12.29 +/- 0.30 12.342% * 15.5226% (0.55 0.02 0.02) = 8.539% kept HN LYS+ 111 - HN ASP- 44 13.98 +/- 0.79 5.957% * 28.2839% (1.00 0.02 0.02) = 7.510% kept HE21 GLN 32 - HN ASP- 44 19.93 +/- 0.86 0.697% * 17.2411% (0.61 0.02 0.02) = 0.536% Distance limit 4.56 A violated in 20 structures by 4.08 A, eliminated. Peak unassigned. Peak 1209 (7.26, 8.78, 123.55 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 0.75, residual support = 1.65: QE PHE 59 - HN ASP- 44 4.97 +/- 0.09 98.084% * 96.7244% (0.84 0.75 1.65) = 99.980% kept HN PHE 59 - HN ASP- 44 9.73 +/- 0.19 1.750% * 0.8586% (0.28 0.02 1.65) = 0.016% HN LYS+ 66 - HN ASP- 44 14.42 +/- 0.27 0.166% * 2.4170% (0.78 0.02 0.02) = 0.004% Distance limit 4.88 A violated in 0 structures by 0.10 A, kept. Peak 1210 (7.68, 7.86, 120.86 ppm): 3 chemical-shift based assignments, quality = 0.441, support = 0.0196, residual support = 0.0196: HN GLN 17 - HN ASP- 62 10.63 +/- 0.60 91.365% * 24.3912% (0.42 0.02 0.02) = 86.931% kept HD21 ASN 69 - HN ASP- 62 16.33 +/- 0.36 7.348% * 39.2214% (0.67 0.02 0.02) = 11.243% kept HN TRP 87 - HN ASP- 62 21.77 +/- 0.27 1.287% * 36.3874% (0.63 0.02 0.02) = 1.827% Distance limit 3.70 A violated in 20 structures by 6.79 A, eliminated. Peak unassigned. Peak 1211 (7.57, 7.86, 120.86 ppm): 4 chemical-shift based assignments, quality = 0.389, support = 0.0199, residual support = 0.0199: HN ILE 56 - HN ASP- 62 10.20 +/- 0.16 79.421% * 7.5934% (0.17 0.02 0.02) = 51.182% kept HN LYS+ 111 - HN ASP- 62 13.00 +/- 0.51 18.991% * 27.8624% (0.63 0.02 0.02) = 44.908% kept HN ALA 84 - HN ASP- 62 20.08 +/- 0.45 1.379% * 27.8624% (0.63 0.02 0.02) = 3.260% kept HE21 GLN 32 - HN ASP- 62 27.52 +/- 0.72 0.209% * 36.6817% (0.82 0.02 0.02) = 0.650% Distance limit 3.52 A violated in 20 structures by 6.30 A, eliminated. Peak unassigned. Peak 1212 (8.75, 8.95, 120.59 ppm): 2 chemical-shift based assignments, quality = 0.84, support = 0.02, residual support = 0.02: HN PHE 45 - HN LEU 73 10.75 +/- 0.30 97.373% * 45.5121% (0.84 0.02 0.02) = 96.871% kept HN ALA 110 - HN LEU 73 19.76 +/- 0.77 2.627% * 54.4879% (1.00 0.02 0.02) = 3.129% kept Distance limit 4.31 A violated in 20 structures by 6.39 A, eliminated. Peak unassigned. Peak 1213 (8.51, 9.10, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 1.85, residual support = 5.52: HN ASP- 78 - HN ASP- 76 4.73 +/- 0.08 99.984% * 99.6359% (0.49 1.85 5.52) = 100.000% kept HN LYS+ 112 - HN ASP- 76 20.36 +/- 0.51 0.016% * 0.3641% (0.16 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 1214 (7.57, 8.49, 124.18 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 4.87, residual support = 23.7: T HN LYS+ 111 - HN LYS+ 112 4.23 +/- 0.13 94.171% * 98.9478% (0.73 4.87 23.66) = 99.993% kept HN ILE 56 - HN LYS+ 112 6.91 +/- 0.46 5.825% * 0.1108% (0.20 0.02 6.83) = 0.007% HN ALA 84 - HN LYS+ 112 22.55 +/- 0.57 0.004% * 0.4064% (0.73 0.02 0.02) = 0.000% HE21 GLN 32 - HN LYS+ 112 33.79 +/- 0.84 0.000% * 0.5350% (0.96 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 1215 (7.30, 8.17, 116.99 ppm): 2 chemical-shift based assignments, quality = 0.372, support = 0.0198, residual support = 0.0198: QD PHE 60 - HN GLN 116 9.40 +/- 0.22 99.593% * 29.8385% (0.38 0.02 0.02) = 99.049% kept HN LYS+ 81 - HN GLN 116 23.66 +/- 0.81 0.407% * 70.1615% (0.88 0.02 0.02) = 0.951% Distance limit 4.65 A violated in 20 structures by 4.74 A, eliminated. Peak unassigned. Peak 1216 (3.69, 7.43, 118.69 ppm): 4 chemical-shift based assignments, quality = 0.588, support = 5.15, residual support = 40.4: O HA ILE 119 - HN ALA 120 3.63 +/- 0.00 81.779% * 68.1509% (0.61 5.30 44.53) = 90.659% kept HA THR 118 - HN ALA 120 4.66 +/- 0.08 18.218% * 31.5195% (0.41 3.66 0.34) = 9.341% kept HA ALA 84 - HN ALA 120 20.93 +/- 0.59 0.002% * 0.1149% (0.27 0.02 0.02) = 0.000% HB2 TRP 49 - HN ALA 120 27.29 +/- 0.57 0.000% * 0.2147% (0.51 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 1217 (4.24, 7.43, 118.69 ppm): 4 chemical-shift based assignments, quality = 0.831, support = 0.75, residual support = 3.87: HA SER 117 - HN ALA 120 3.59 +/- 0.12 99.856% * 97.6010% (0.83 0.75 3.87) = 99.999% kept HA ASP- 62 - HN ALA 120 11.52 +/- 0.37 0.094% * 0.6167% (0.20 0.02 0.02) = 0.001% HA ALA 57 - HN ALA 120 12.89 +/- 0.48 0.049% * 0.3540% (0.11 0.02 0.02) = 0.000% HB THR 26 - HN ALA 120 24.26 +/- 0.36 0.001% * 1.4284% (0.46 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 1218 (2.48, 7.41, 111.00 ppm): 2 chemical-shift based assignments, quality = 0.43, support = 3.58, residual support = 85.7: O HG3 GLN 116 - HE21 GLN 116 3.28 +/- 0.31 99.998% * 99.5793% (0.43 3.58 85.73) = 100.000% kept HB3 TRP 87 - HE21 GLN 116 20.64 +/- 0.56 0.002% * 0.4207% (0.32 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 1219 (1.45, 7.41, 111.00 ppm): 7 chemical-shift based assignments, quality = 0.882, support = 3.57, residual support = 55.6: HB3 LEU 115 - HE21 GLN 116 5.04 +/- 0.38 94.619% * 97.6178% (0.88 3.57 55.56) = 99.983% kept QG LYS+ 66 - HE21 GLN 116 9.67 +/- 1.08 3.372% * 0.2661% (0.43 0.02 0.02) = 0.010% HG LEU 67 - HE21 GLN 116 13.22 +/- 1.96 0.743% * 0.4499% (0.73 0.02 0.02) = 0.004% HG LEU 40 - HE21 GLN 116 14.21 +/- 1.62 0.401% * 0.5468% (0.88 0.02 0.02) = 0.002% HB3 LEU 67 - HE21 GLN 116 12.91 +/- 1.71 0.808% * 0.1226% (0.20 0.02 0.02) = 0.001% HG LEU 73 - HE21 GLN 116 19.36 +/- 1.43 0.042% * 0.4499% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 102 - HE21 GLN 116 23.04 +/- 1.51 0.014% * 0.5468% (0.88 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 5 structures by 0.18 A, kept. Peak 1220 (2.02, 8.66, 115.11 ppm): 9 chemical-shift based assignments, quality = 0.342, support = 0.194, residual support = 0.187: QB GLU- 114 - HN SER 117 4.99 +/- 0.15 91.651% * 38.9291% (0.32 0.20 0.19) = 97.318% kept HB2 LYS+ 111 - HN SER 117 7.53 +/- 0.38 8.014% * 12.0282% (1.00 0.02 0.02) = 2.629% kept HB3 PRO 68 - HN SER 117 15.36 +/- 0.73 0.115% * 8.0628% (0.67 0.02 0.02) = 0.025% HB2 GLN 17 - HN SER 117 18.95 +/- 0.71 0.031% * 12.0282% (1.00 0.02 0.02) = 0.010% QB GLU- 15 - HN SER 117 19.82 +/- 0.67 0.024% * 12.0282% (1.00 0.02 0.02) = 0.008% HG2 PRO 68 - HN SER 117 14.84 +/- 0.57 0.139% * 1.9883% (0.16 0.02 0.02) = 0.008% HB ILE 19 - HN SER 117 21.05 +/- 0.46 0.016% * 2.8498% (0.24 0.02 0.02) = 0.001% HB3 GLU- 25 - HN SER 117 29.68 +/- 0.48 0.002% * 10.0972% (0.84 0.02 0.02) = 0.001% HG3 GLN 30 - HN SER 117 23.98 +/- 1.02 0.008% * 1.9883% (0.16 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.02 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1221 (1.46, 8.66, 115.11 ppm): 8 chemical-shift based assignments, quality = 0.785, support = 2.16, residual support = 2.42: HB3 LEU 115 - HN SER 117 5.00 +/- 0.20 37.511% * 54.2346% (0.84 2.65 1.97) = 69.848% kept QB ALA 120 - HN SER 117 4.66 +/- 0.18 56.434% * 12.2517% (0.67 0.75 3.87) = 23.739% kept HG LEU 115 - HN SER 117 6.85 +/- 0.33 5.786% * 32.2605% (0.67 1.97 1.97) = 6.409% kept HG LEU 67 - HN SER 117 13.92 +/- 1.90 0.116% * 0.4683% (0.96 0.02 0.02) = 0.002% HG LEU 40 - HN SER 117 13.83 +/- 0.54 0.085% * 0.4091% (0.84 0.02 0.02) = 0.001% HB3 LEU 40 - HN SER 117 15.04 +/- 0.50 0.051% * 0.1590% (0.32 0.02 0.02) = 0.000% HG LEU 73 - HN SER 117 19.50 +/- 0.73 0.011% * 0.0806% (0.16 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN SER 117 21.76 +/- 1.13 0.006% * 0.1362% (0.28 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 1222 (2.99, 9.38, 128.74 ppm): 4 chemical-shift based assignments, quality = 0.995, support = 2.95, residual support = 6.51: HB2 PHE 97 - HN LEU 104 3.71 +/- 0.22 89.874% * 98.7867% (1.00 2.95 6.52) = 99.958% kept QE LYS+ 106 - HN LEU 104 6.09 +/- 1.35 10.072% * 0.3672% (0.55 0.02 0.02) = 0.042% HB3 TRP 27 - HN LEU 104 15.20 +/- 0.29 0.020% * 0.6591% (0.98 0.02 0.02) = 0.000% HB3 PHE 60 - HN LEU 104 14.09 +/- 1.27 0.034% * 0.1870% (0.28 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 1223 (1.83, 9.38, 128.74 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 5.38, residual support = 36.7: HG12 ILE 103 - HN LEU 104 3.59 +/- 0.21 91.213% * 98.5485% (0.92 5.38 36.69) = 99.986% kept HB VAL 41 - HN LEU 104 7.77 +/- 1.32 1.686% * 0.3966% (1.00 0.02 0.02) = 0.007% QB LYS+ 102 - HN LEU 104 5.58 +/- 0.31 7.050% * 0.0785% (0.20 0.02 0.24) = 0.006% HG LEU 123 - HN LEU 104 13.42 +/- 0.63 0.035% * 0.2166% (0.55 0.02 0.02) = 0.000% QB LYS+ 66 - HN LEU 104 16.66 +/- 0.45 0.009% * 0.3500% (0.88 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 104 18.58 +/- 0.36 0.005% * 0.1931% (0.49 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 104 23.38 +/- 1.29 0.001% * 0.2166% (0.55 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 1224 (1.41, 8.62, 122.05 ppm): 8 chemical-shift based assignments, quality = 0.325, support = 0.602, residual support = 6.16: QB LEU 98 - HN ILE 103 3.44 +/- 0.45 99.925% * 67.8949% (0.32 0.60 6.16) = 99.994% kept HB2 LEU 80 - HN ILE 103 13.97 +/- 1.11 0.028% * 6.6410% (0.96 0.02 0.02) = 0.003% HD3 LYS+ 121 - HN ILE 103 16.29 +/- 0.69 0.012% * 5.4372% (0.78 0.02 0.02) = 0.001% HG LEU 80 - HN ILE 103 15.20 +/- 1.18 0.017% * 3.7934% (0.55 0.02 0.02) = 0.001% QB ALA 110 - HN ILE 103 17.86 +/- 0.56 0.006% * 4.2134% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ILE 103 18.99 +/- 0.80 0.004% * 5.0443% (0.73 0.02 0.02) = 0.000% QB ALA 61 - HN ILE 103 18.07 +/- 0.52 0.006% * 1.9314% (0.28 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 103 22.38 +/- 0.74 0.002% * 5.0443% (0.73 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 1225 (0.73, 8.62, 122.05 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.8, residual support = 36.7: QD2 LEU 104 - HN ILE 103 3.77 +/- 0.30 99.957% * 99.4405% (1.00 5.80 36.69) = 100.000% kept QG2 THR 46 - HN ILE 103 15.58 +/- 0.67 0.023% * 0.1474% (0.43 0.02 0.02) = 0.000% QD1 ILE 19 - HN ILE 103 19.57 +/- 0.85 0.006% * 0.3167% (0.92 0.02 0.02) = 0.000% QG2 VAL 18 - HN ILE 103 16.69 +/- 0.91 0.014% * 0.0954% (0.28 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 1226 (0.58, 9.38, 128.74 ppm): 5 chemical-shift based assignments, quality = 0.695, support = 0.02, residual support = 0.02: QD1 LEU 73 - HN LEU 104 11.24 +/- 0.38 20.619% * 29.4187% (0.92 0.02 0.02) = 31.526% kept QD2 LEU 115 - HN LEU 104 9.90 +/- 0.51 43.983% * 13.6895% (0.43 0.02 0.02) = 31.294% kept QD1 LEU 63 - HN LEU 104 12.04 +/- 0.83 14.201% * 29.4187% (0.92 0.02 0.02) = 21.714% kept QD2 LEU 63 - HN LEU 104 12.24 +/- 0.43 12.398% * 15.5123% (0.49 0.02 0.02) = 9.996% kept QD2 LEU 80 - HN LEU 104 12.98 +/- 0.48 8.799% * 11.9608% (0.38 0.02 0.02) = 5.470% kept Distance limit 4.93 A violated in 20 structures by 3.67 A, eliminated. Peak unassigned. Peak 1227 (0.71, 7.80, 116.22 ppm): 2 chemical-shift based assignments, quality = 0.882, support = 1.99, residual support = 5.55: QD1 LEU 98 - HN ASP- 105 4.66 +/- 0.21 99.963% * 99.6849% (0.88 1.99 5.55) = 100.000% kept QG2 ILE 19 - HN ASP- 105 17.46 +/- 0.25 0.037% * 0.3151% (0.28 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 1228 (1.38, 8.97, 118.18 ppm): 8 chemical-shift based assignments, quality = 0.783, support = 3.61, residual support = 117.3: HG3 LYS+ 106 - HN LYS+ 106 2.91 +/- 0.20 99.950% * 95.7494% (0.78 3.61 117.29) = 100.000% kept HB VAL 42 - HN LYS+ 106 11.67 +/- 0.32 0.026% * 0.6741% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 106 13.13 +/- 0.78 0.014% * 0.6641% (0.98 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 106 14.82 +/- 0.30 0.006% * 0.6254% (0.92 0.02 0.02) = 0.000% HB3 LEU 73 - HN LYS+ 106 17.12 +/- 1.04 0.003% * 0.6741% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 106 21.05 +/- 0.64 0.001% * 0.6741% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 106 21.76 +/- 0.46 0.001% * 0.6477% (0.96 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 106 26.63 +/- 1.77 0.000% * 0.2910% (0.43 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 1229 (1.08, 8.97, 118.18 ppm): 3 chemical-shift based assignments, quality = 0.236, support = 2.6, residual support = 23.2: QG1 VAL 107 - HN LYS+ 106 3.77 +/- 0.25 99.930% * 96.1886% (0.24 2.60 23.24) = 99.999% kept HG LEU 63 - HN LYS+ 106 13.28 +/- 1.07 0.060% * 1.5296% (0.49 0.02 0.02) = 0.001% QG2 VAL 24 - HN LYS+ 106 17.82 +/- 0.89 0.010% * 2.2818% (0.73 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 1230 (0.90, 9.14, 128.89 ppm): 3 chemical-shift based assignments, quality = 0.956, support = 3.93, residual support = 59.1: QG1 VAL 108 - HN VAL 108 3.72 +/- 0.08 99.917% * 99.7699% (0.96 3.93 59.13) = 100.000% kept QD1 LEU 40 - HN VAL 108 12.88 +/- 0.39 0.059% * 0.1050% (0.20 0.02 0.02) = 0.000% HB3 LEU 63 - HN VAL 108 14.95 +/- 0.39 0.024% * 0.1251% (0.24 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 1231 (0.63, 7.72, 122.85 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 2.49, residual support = 4.98: QG2 ILE 89 - HN ALA 91 3.45 +/- 0.31 93.758% * 99.7136% (1.00 2.49 4.98) = 99.999% kept QG1 VAL 83 - HN TRP 27 5.60 +/- 0.41 6.131% * 0.0186% (0.02 0.02 2.10) = 0.001% QG1 VAL 83 - HN ALA 91 11.50 +/- 0.37 0.079% * 0.1888% (0.24 0.02 0.02) = 0.000% QG2 ILE 89 - HN TRP 27 13.28 +/- 0.35 0.033% * 0.0790% (0.10 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 1232 (1.26, 10.11, 128.03 ppm): 8 chemical-shift based assignments, quality = 0.161, support = 5.17, residual support = 38.5: HG3 LYS+ 99 - HN GLU- 100 3.99 +/- 0.47 34.219% * 90.5730% (0.16 5.29 39.38) = 97.826% kept QB ALA 34 - HN GLU- 100 3.53 +/- 0.66 63.346% * 1.0140% (0.49 0.02 0.02) = 2.027% QG2 THR 39 - HN GLU- 100 6.58 +/- 0.48 1.484% * 1.8384% (0.88 0.02 0.02) = 0.086% HG3 LYS+ 38 - HN GLU- 100 7.40 +/- 0.57 0.938% * 2.0419% (0.98 0.02 0.02) = 0.060% QG2 ILE 56 - HN GLU- 100 18.89 +/- 0.47 0.003% * 1.6305% (0.78 0.02 0.02) = 0.000% QB ALA 91 - HN GLU- 100 20.24 +/- 1.01 0.002% * 1.8384% (0.88 0.02 0.02) = 0.000% HG13 ILE 19 - HN GLU- 100 17.69 +/- 0.89 0.004% * 0.7818% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN GLU- 100 17.42 +/- 0.61 0.005% * 0.2819% (0.14 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 1233 (1.37, 7.29, 121.74 ppm): 10 chemical-shift based assignments, quality = 0.275, support = 0.0198, residual support = 0.841: QB ALA 84 - HN LYS+ 81 4.30 +/- 0.45 99.483% * 4.2777% (0.28 0.02 0.85) = 98.917% kept HB3 LEU 73 - HN LYS+ 81 12.53 +/- 0.70 0.204% * 12.8508% (0.84 0.02 0.02) = 0.608% HB3 PRO 93 - HN LYS+ 81 14.21 +/- 1.80 0.110% * 4.9948% (0.32 0.02 0.02) = 0.128% HB VAL 42 - HN LYS+ 81 15.68 +/- 0.40 0.048% * 11.1719% (0.73 0.02 0.02) = 0.125% HG LEU 98 - HN LYS+ 81 14.16 +/- 0.79 0.099% * 2.5305% (0.16 0.02 0.02) = 0.058% HG3 LYS+ 106 - HN LYS+ 81 19.09 +/- 0.84 0.014% * 15.3852% (1.00 0.02 0.02) = 0.051% HG3 LYS+ 102 - HN LYS+ 81 19.04 +/- 1.17 0.016% * 13.5774% (0.88 0.02 0.02) = 0.051% HG3 LYS+ 33 - HN LYS+ 81 18.74 +/- 1.47 0.019% * 9.3316% (0.61 0.02 0.02) = 0.041% HB2 LYS+ 112 - HN LYS+ 81 24.72 +/- 0.96 0.003% * 14.7082% (0.96 0.02 0.02) = 0.010% HG3 LYS+ 65 - HN LYS+ 81 23.92 +/- 0.92 0.004% * 11.1719% (0.73 0.02 0.02) = 0.010% Distance limit 4.50 A violated in 4 structures by 0.12 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1234 (0.08, 7.91, 118.70 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 5.63, residual support = 200.4: QD1 ILE 89 - HN ILE 89 3.68 +/- 0.14 93.600% * 99.3980% (0.84 5.63 200.49) = 99.971% kept QG2 VAL 83 - HN ILE 89 5.82 +/- 0.35 6.289% * 0.4204% (1.00 0.02 0.02) = 0.028% QD2 LEU 31 - HN ILE 89 11.37 +/- 0.28 0.111% * 0.1815% (0.43 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 1235 (1.34, 7.91, 118.70 ppm): 10 chemical-shift based assignments, quality = 0.164, support = 2.25, residual support = 17.2: QB ALA 84 - HN ILE 89 3.37 +/- 0.20 99.666% * 75.0237% (0.16 2.25 17.20) = 99.986% kept HB3 LEU 80 - HN ILE 89 9.71 +/- 0.63 0.200% * 3.8806% (0.96 0.02 0.02) = 0.010% HG LEU 98 - HN ILE 89 11.20 +/- 0.56 0.081% * 1.1286% (0.28 0.02 0.02) = 0.001% HB3 ASP- 44 - HN ILE 89 13.34 +/- 0.30 0.027% * 2.7074% (0.67 0.02 0.02) = 0.001% HB2 LEU 31 - HN ILE 89 14.39 +/- 0.36 0.018% * 4.0390% (1.00 0.02 0.02) = 0.001% HG2 LYS+ 99 - HN ILE 89 19.42 +/- 0.45 0.003% * 2.4621% (0.61 0.02 0.02) = 0.000% HB2 LEU 63 - HN ILE 89 21.23 +/- 0.29 0.002% * 3.3906% (0.84 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ILE 89 22.55 +/- 0.96 0.001% * 3.8806% (0.96 0.02 0.02) = 0.000% QB ALA 124 - HN ILE 89 23.17 +/- 0.75 0.001% * 1.7437% (0.43 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ILE 89 23.22 +/- 0.65 0.001% * 1.7437% (0.43 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1236 (1.25, 8.62, 127.39 ppm): 7 chemical-shift based assignments, quality = 0.667, support = 3.27, residual support = 35.4: QB ALA 91 - HN GLN 90 3.93 +/- 0.56 99.948% * 96.0845% (0.67 3.27 35.41) = 100.000% kept HG2 LYS+ 74 - HN GLN 90 16.86 +/- 1.62 0.034% * 0.7357% (0.84 0.02 0.02) = 0.000% QG2 THR 39 - HN GLN 90 20.33 +/- 0.68 0.008% * 0.5875% (0.67 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN GLN 90 22.75 +/- 0.39 0.003% * 0.7773% (0.88 0.02 0.02) = 0.000% HG13 ILE 19 - HN GLN 90 24.59 +/- 1.17 0.003% * 0.8808% (1.00 0.02 0.02) = 0.000% HG LEU 71 - HN GLN 90 24.41 +/- 1.18 0.003% * 0.6894% (0.78 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN GLN 90 28.31 +/- 0.62 0.001% * 0.2449% (0.28 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 1237 (2.24, 7.39, 112.01 ppm): 6 chemical-shift based assignments, quality = 0.954, support = 0.0196, residual support = 0.0196: HG3 MET 92 - HE21 GLN 90 10.28 +/- 2.41 85.370% * 28.8349% (1.00 0.02 0.02) = 94.465% kept HB3 ASP- 76 - HE21 GLN 90 15.30 +/- 1.50 11.695% * 8.0172% (0.28 0.02 0.02) = 3.598% kept HB2 ASP- 105 - HE21 GLN 90 22.02 +/- 1.69 1.295% * 17.4892% (0.61 0.02 0.02) = 0.869% HB2 GLU- 29 - HE21 GLN 90 25.33 +/- 1.70 0.664% * 27.5661% (0.96 0.02 0.02) = 0.703% HG12 ILE 119 - HE21 GLN 90 24.91 +/- 1.44 0.591% * 12.3862% (0.43 0.02 0.02) = 0.281% HG2 GLU- 100 - HE21 GLN 90 27.90 +/- 1.96 0.385% * 5.7064% (0.20 0.02 0.02) = 0.084% Distance limit 5.22 A violated in 20 structures by 4.79 A, eliminated. Peak unassigned. Peak 1238 (2.15, 8.62, 127.39 ppm): 5 chemical-shift based assignments, quality = 0.487, support = 5.83, residual support = 82.4: O HB2 GLN 90 - HN GLN 90 3.37 +/- 0.45 99.961% * 97.9493% (0.49 5.83 82.43) = 100.000% kept HB3 GLU- 79 - HN GLN 90 13.92 +/- 1.53 0.036% * 0.6602% (0.96 0.02 0.02) = 0.000% HB3 GLU- 29 - HN GLN 90 22.38 +/- 1.13 0.002% * 0.5405% (0.78 0.02 0.02) = 0.000% QB GLU- 36 - HN GLN 90 24.79 +/- 0.59 0.001% * 0.6871% (1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HN GLN 90 24.54 +/- 1.03 0.001% * 0.1628% (0.24 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 1239 (0.77, 9.36, 127.59 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 4.81, residual support = 27.3: QD2 LEU 73 - HN PHE 72 4.00 +/- 0.58 97.493% * 98.8283% (0.73 4.81 27.32) = 99.993% kept QG1 VAL 41 - HN PHE 72 8.28 +/- 0.26 1.725% * 0.3088% (0.55 0.02 0.02) = 0.006% QG1 VAL 43 - HN PHE 72 9.91 +/- 0.73 0.600% * 0.1572% (0.28 0.02 0.02) = 0.001% HG LEU 31 - HN PHE 72 12.41 +/- 0.49 0.149% * 0.5220% (0.92 0.02 0.02) = 0.001% QD1 ILE 56 - HN PHE 72 16.00 +/- 0.31 0.033% * 0.1836% (0.32 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 1240 (0.40, 9.36, 127.59 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 2.68, residual support = 38.8: QB ALA 64 - HN PHE 72 4.46 +/- 0.26 100.000% *100.0000% (1.00 2.68 38.84) = 100.000% kept Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 1241 (2.00, 8.48, 121.30 ppm): 7 chemical-shift based assignments, quality = 0.705, support = 2.31, residual support = 3.67: HB ILE 19 - HN LYS+ 74 4.79 +/- 0.11 96.493% * 97.0926% (0.71 2.31 3.68) = 99.988% kept HB2 GLN 17 - HN LYS+ 74 8.97 +/- 0.51 2.335% * 0.2742% (0.23 0.02 0.02) = 0.007% HB3 GLU- 25 - HN LYS+ 74 11.40 +/- 0.33 0.545% * 0.5122% (0.43 0.02 0.02) = 0.003% QB GLU- 15 - HN LYS+ 74 11.52 +/- 0.68 0.532% * 0.2742% (0.23 0.02 0.02) = 0.002% HG2 PRO 68 - HN LYS+ 74 16.32 +/- 0.50 0.062% * 0.8074% (0.68 0.02 0.02) = 0.001% QB GLU- 114 - HN LYS+ 74 19.17 +/- 0.32 0.024% * 0.8403% (0.71 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN LYS+ 74 22.56 +/- 0.58 0.009% * 0.1991% (0.17 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 1242 (0.60, 8.48, 121.30 ppm): 6 chemical-shift based assignments, quality = 0.167, support = 3.82, residual support = 18.0: QD1 LEU 73 - HN LYS+ 74 4.49 +/- 0.09 86.113% * 93.2220% (0.17 3.83 18.02) = 99.738% kept QD2 LEU 80 - HN LYS+ 74 6.41 +/- 0.45 11.212% * 1.6146% (0.55 0.02 0.02) = 0.225% QG1 VAL 83 - HN LYS+ 74 8.58 +/- 0.84 2.189% * 1.1265% (0.39 0.02 0.02) = 0.031% QD2 LEU 115 - HN LYS+ 74 12.34 +/- 0.76 0.214% * 1.4980% (0.51 0.02 0.02) = 0.004% QD1 LEU 104 - HN LYS+ 74 15.39 +/- 0.66 0.056% * 2.0526% (0.71 0.02 0.02) = 0.001% QD1 LEU 63 - HN LYS+ 74 12.24 +/- 0.41 0.217% * 0.4863% (0.17 0.02 0.02) = 0.001% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 1243 (1.33, 8.52, 119.25 ppm): 8 chemical-shift based assignments, quality = 0.429, support = 0.526, residual support = 1.42: HB3 LEU 80 - HN ASP- 78 4.64 +/- 0.17 99.171% * 72.2913% (0.43 0.53 1.42) = 99.979% kept QB ALA 88 - HN ASP- 78 13.27 +/- 0.55 0.198% * 3.1113% (0.49 0.02 0.02) = 0.009% HB3 ASP- 44 - HN ASP- 78 11.30 +/- 0.79 0.544% * 1.0513% (0.16 0.02 0.02) = 0.008% HB2 LEU 31 - HN ASP- 78 16.42 +/- 0.57 0.051% * 4.2633% (0.67 0.02 0.02) = 0.003% HG2 LYS+ 99 - HN ASP- 78 23.09 +/- 0.53 0.007% * 6.3919% (1.00 0.02 0.02) = 0.001% HB2 LEU 63 - HN ASP- 78 19.21 +/- 0.26 0.020% * 1.7772% (0.28 0.02 0.02) = 0.001% HG2 LYS+ 111 - HN ASP- 78 23.87 +/- 0.80 0.006% * 5.0030% (0.78 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ASP- 78 26.57 +/- 0.43 0.003% * 6.1107% (0.96 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 1 structures by 0.08 A, kept. Peak 1244 (0.36, 8.52, 119.25 ppm): 3 chemical-shift based assignments, quality = 0.846, support = 0.0198, residual support = 0.0198: QB ALA 47 - HN ASP- 78 8.69 +/- 0.61 86.999% * 31.8012% (0.84 0.02 0.02) = 85.487% kept QG1 VAL 42 - HN ASP- 78 12.21 +/- 0.77 12.234% * 36.3976% (0.96 0.02 0.02) = 13.759% kept HG2 LYS+ 112 - HN ASP- 78 19.27 +/- 0.59 0.767% * 31.8012% (0.84 0.02 0.02) = 0.754% Distance limit 4.90 A violated in 20 structures by 3.60 A, eliminated. Peak unassigned. Peak 1245 (4.26, 8.52, 119.25 ppm): 7 chemical-shift based assignments, quality = 0.6, support = 4.08, residual support = 17.2: HA GLU- 79 - HN ASP- 78 4.97 +/- 0.03 28.487% * 80.9892% (0.84 3.95 15.73) = 64.969% kept HB THR 77 - HN ASP- 78 4.26 +/- 0.15 71.210% * 17.4684% (0.16 4.33 20.02) = 35.029% kept HA ALA 57 - HN ASP- 78 12.97 +/- 0.49 0.094% * 0.3841% (0.78 0.02 0.02) = 0.001% HA1 GLY 51 - HN ASP- 78 14.54 +/- 0.94 0.049% * 0.4883% (1.00 0.02 0.02) = 0.001% HA SER 85 - HN ASP- 78 12.11 +/- 0.56 0.147% * 0.0807% (0.16 0.02 0.02) = 0.000% HA THR 39 - HN ASP- 78 22.69 +/- 0.24 0.003% * 0.4530% (0.92 0.02 0.02) = 0.000% HA ILE 103 - HN ASP- 78 18.76 +/- 0.52 0.010% * 0.1364% (0.28 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1246 (4.83, 8.52, 119.25 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.17, residual support = 36.2: O HA ASP- 78 - HN ASP- 78 2.85 +/- 0.01 99.058% * 99.5583% (1.00 4.17 36.18) = 99.999% kept HA THR 23 - HN ASP- 78 8.00 +/- 0.45 0.216% * 0.3471% (0.73 0.02 0.02) = 0.001% HA LEU 80 - HN ASP- 78 6.46 +/- 0.06 0.726% * 0.0946% (0.20 0.02 1.42) = 0.001% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 1248 (3.69, 7.92, 121.27 ppm): 10 chemical-shift based assignments, quality = 0.992, support = 7.58, residual support = 234.3: O HA ILE 119 - HN ILE 119 2.80 +/- 0.02 81.892% * 64.4964% (1.00 7.93 257.78) = 89.298% kept O HA THR 118 - HN ILE 119 3.60 +/- 0.02 18.088% * 34.9937% (0.92 4.66 37.92) = 10.701% kept HA2 GLY 109 - HN ILE 119 12.57 +/- 0.36 0.010% * 0.0792% (0.49 0.02 0.02) = 0.000% HA ALA 84 - HN CYS 21 13.79 +/- 0.31 0.006% * 0.0270% (0.17 0.02 0.02) = 0.000% HA ALA 84 - HN ILE 119 18.43 +/- 0.61 0.001% * 0.1274% (0.78 0.02 0.02) = 0.000% HA ILE 119 - HN CYS 21 16.97 +/- 0.35 0.002% * 0.0345% (0.21 0.02 0.02) = 0.000% HB2 TRP 49 - HN ILE 119 24.83 +/- 0.54 0.000% * 0.1595% (0.98 0.02 0.02) = 0.000% HA THR 118 - HN CYS 21 20.69 +/- 0.34 0.001% * 0.0318% (0.20 0.02 0.02) = 0.000% HB2 TRP 49 - HN CYS 21 21.90 +/- 1.10 0.000% * 0.0338% (0.21 0.02 0.02) = 0.000% HA2 GLY 109 - HN CYS 21 23.44 +/- 1.03 0.000% * 0.0168% (0.10 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1249 (3.82, 7.87, 121.30 ppm): 8 chemical-shift based assignments, quality = 0.482, support = 5.05, residual support = 30.1: HB2 CYS 53 - HN ARG+ 54 3.17 +/- 0.32 95.984% * 98.1836% (0.48 5.05 30.07) = 99.980% kept HD2 PRO 58 - HN ARG+ 54 5.83 +/- 0.43 3.018% * 0.5947% (0.74 0.02 0.02) = 0.019% HD2 PRO 58 - HN ASP- 62 6.99 +/- 0.11 0.965% * 0.0692% (0.09 0.02 0.02) = 0.001% HB2 CYS 53 - HN ASP- 62 12.53 +/- 0.66 0.029% * 0.0452% (0.06 0.02 0.02) = 0.000% HA VAL 83 - HN ARG+ 54 22.19 +/- 0.66 0.001% * 0.5170% (0.64 0.02 0.02) = 0.000% HA GLU- 100 - HN ARG+ 54 29.28 +/- 0.42 0.000% * 0.4749% (0.59 0.02 0.02) = 0.000% HA VAL 83 - HN ASP- 62 21.10 +/- 0.76 0.001% * 0.0602% (0.07 0.02 0.02) = 0.000% HA GLU- 100 - HN ASP- 62 21.88 +/- 0.51 0.001% * 0.0553% (0.07 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 1250 (0.76, 7.72, 117.18 ppm): 5 chemical-shift based assignments, quality = 0.882, support = 1.48, residual support = 2.46: QG2 VAL 18 - HN ALA 61 3.48 +/- 0.39 98.386% * 95.8939% (0.88 1.48 2.46) = 99.983% kept QG2 THR 46 - HN ALA 61 7.91 +/- 0.95 1.215% * 1.0679% (0.73 0.02 0.02) = 0.014% QG1 VAL 43 - HN ALA 61 10.74 +/- 0.31 0.142% * 1.4633% (1.00 0.02 0.02) = 0.002% QD1 ILE 19 - HN ALA 61 10.29 +/- 0.91 0.219% * 0.3467% (0.24 0.02 0.02) = 0.001% QG1 VAL 41 - HN ALA 61 13.26 +/- 0.28 0.038% * 1.2283% (0.84 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 1251 (2.15, 8.36, 120.50 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 4.31, residual support = 41.4: QB GLU- 36 - HN ASN 35 4.38 +/- 0.09 98.592% * 98.3747% (0.84 4.31 41.36) = 99.994% kept HB3 GLU- 29 - HN ASN 35 9.80 +/- 0.36 0.820% * 0.5354% (0.98 0.02 0.02) = 0.005% HG3 GLU- 29 - HN ASN 35 10.40 +/- 0.37 0.569% * 0.2658% (0.49 0.02 0.02) = 0.002% HB3 GLU- 79 - HN ASN 35 18.83 +/- 0.73 0.016% * 0.3966% (0.73 0.02 0.02) = 0.000% HB2 GLN 90 - HN ASN 35 24.97 +/- 0.96 0.003% * 0.4275% (0.78 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 1252 (2.30, 8.48, 122.27 ppm): 5 chemical-shift based assignments, quality = 0.43, support = 3.0, residual support = 51.5: O QB MET 11 - HN MET 11 2.74 +/- 0.41 99.999% * 96.1994% (0.43 3.00 51.52) = 100.000% kept HG3 GLU- 36 - HN MET 11 25.52 +/- 5.01 0.001% * 1.0841% (0.73 0.02 0.02) = 0.000% HB2 GLU- 79 - HN MET 11 27.85 +/- 5.61 0.000% * 0.7267% (0.49 0.02 0.02) = 0.000% QG GLU- 114 - HN MET 11 31.92 +/- 2.79 0.000% * 0.9056% (0.61 0.02 0.02) = 0.000% HG2 MET 92 - HN MET 11 39.17 +/- 5.02 0.000% * 1.0841% (0.73 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1253 (2.08, 8.48, 122.27 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 3.42, residual support = 51.5: HG2 MET 11 - HN MET 11 3.40 +/- 0.87 99.582% * 97.9471% (0.84 3.42 51.52) = 99.997% kept HB2 GLU- 14 - HN MET 11 10.36 +/- 2.05 0.414% * 0.6054% (0.88 0.02 0.02) = 0.003% HG2 PRO 58 - HN MET 11 28.67 +/- 3.66 0.001% * 0.6559% (0.96 0.02 0.02) = 0.000% HB2 PRO 68 - HN MET 11 21.89 +/- 2.40 0.003% * 0.1358% (0.20 0.02 0.02) = 0.000% HG3 PRO 52 - HN MET 11 37.40 +/- 4.70 0.000% * 0.6559% (0.96 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 1254 (1.91, 8.48, 122.27 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 3.31, residual support = 51.5: HG3 MET 11 - HN MET 11 3.35 +/- 0.51 99.329% * 99.0421% (0.84 3.31 51.52) = 99.997% kept HB3 GLU- 14 - HN MET 11 10.43 +/- 2.36 0.669% * 0.3910% (0.55 0.02 0.02) = 0.003% HB3 PRO 58 - HN MET 11 26.50 +/- 3.59 0.001% * 0.3075% (0.43 0.02 0.02) = 0.000% HB3 MET 96 - HN MET 11 31.99 +/- 4.37 0.000% * 0.1178% (0.16 0.02 0.02) = 0.000% HB2 MET 92 - HN MET 11 38.73 +/- 5.03 0.000% * 0.1417% (0.20 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1255 (1.55, 8.48, 122.27 ppm): 5 chemical-shift based assignments, quality = 0.852, support = 0.0196, residual support = 0.0196: HG2 LYS+ 33 - HN MET 11 21.36 +/- 4.40 51.259% * 37.7830% (1.00 0.02 0.02) = 77.088% kept HD3 LYS+ 74 - HN MET 11 23.06 +/- 5.18 37.402% * 8.9072% (0.24 0.02 0.02) = 13.261% kept QG LYS+ 81 - HN MET 11 29.03 +/- 4.82 7.470% * 25.2004% (0.67 0.02 0.02) = 7.493% kept HG2 LYS+ 106 - HN MET 11 36.84 +/- 3.84 1.923% * 20.6323% (0.55 0.02 0.02) = 1.579% HB3 LYS+ 111 - HN MET 11 37.53 +/- 3.29 1.945% * 7.4772% (0.20 0.02 0.02) = 0.579% Distance limit 4.67 A violated in 20 structures by 14.12 A, eliminated. Peak unassigned. Peak 1256 (2.08, 8.37, 125.10 ppm): 4 chemical-shift based assignments, quality = 0.72, support = 3.64, residual support = 12.3: HG2 MET 11 - HN ALA 12 3.56 +/- 0.76 95.619% * 98.4282% (0.72 3.64 12.31) = 99.975% kept HB2 GLU- 14 - HN ALA 12 7.16 +/- 1.31 4.380% * 0.5380% (0.72 0.02 0.02) = 0.025% HG2 PRO 58 - HN ALA 12 26.35 +/- 2.40 0.001% * 0.5169% (0.69 0.02 0.02) = 0.000% HG3 PRO 52 - HN ALA 12 35.77 +/- 3.11 0.000% * 0.5169% (0.69 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 1257 (1.39, 8.37, 125.10 ppm): 10 chemical-shift based assignments, quality = 0.636, support = 2.28, residual support = 12.7: O QB ALA 12 - HN ALA 12 2.73 +/- 0.22 99.989% * 95.1077% (0.64 2.28 12.67) = 100.000% kept HG3 LYS+ 65 - HN ALA 12 15.87 +/- 1.93 0.004% * 0.7387% (0.56 0.02 0.02) = 0.000% HB3 LEU 73 - HN ALA 12 19.55 +/- 3.11 0.002% * 0.6294% (0.48 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ALA 12 21.10 +/- 2.67 0.001% * 0.8328% (0.64 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ALA 12 18.92 +/- 3.40 0.003% * 0.1552% (0.12 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 12 21.89 +/- 2.32 0.001% * 0.7387% (0.56 0.02 0.02) = 0.000% QB LEU 98 - HN ALA 12 25.22 +/- 2.27 0.000% * 0.4594% (0.35 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 12 29.85 +/- 2.05 0.000% * 0.4594% (0.35 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 12 34.25 +/- 2.31 0.000% * 0.5724% (0.44 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 12 33.62 +/- 2.26 0.000% * 0.3064% (0.23 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 1258 (1.39, 8.24, 114.58 ppm): 10 chemical-shift based assignments, quality = 0.882, support = 1.76, residual support = 3.49: QB ALA 12 - HN SER 13 2.49 +/- 0.37 99.989% * 93.7498% (0.88 1.76 3.49) = 100.000% kept HG3 LYS+ 65 - HN SER 13 13.77 +/- 1.67 0.008% * 0.9437% (0.78 0.02 0.02) = 0.000% HB3 LEU 73 - HN SER 13 18.34 +/- 2.10 0.001% * 0.8041% (0.67 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN SER 13 20.47 +/- 2.38 0.001% * 1.0640% (0.88 0.02 0.02) = 0.000% HB VAL 42 - HN SER 13 20.23 +/- 1.39 0.001% * 0.9437% (0.78 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN SER 13 17.67 +/- 2.33 0.001% * 0.1983% (0.16 0.02 0.02) = 0.000% QB LEU 98 - HN SER 13 24.03 +/- 1.51 0.000% * 0.5869% (0.49 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN SER 13 27.77 +/- 1.43 0.000% * 0.5869% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN SER 13 32.98 +/- 1.89 0.000% * 0.7313% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN SER 13 31.93 +/- 1.21 0.000% * 0.3914% (0.32 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 1259 (3.88, 8.32, 122.30 ppm): 5 chemical-shift based assignments, quality = 0.262, support = 2.48, residual support = 6.77: QB SER 13 - HN GLU- 14 3.49 +/- 0.63 99.973% * 94.3968% (0.26 2.48 6.77) = 100.000% kept HB3 SER 37 - HN GLU- 14 17.32 +/- 1.67 0.013% * 1.3548% (0.46 0.02 0.02) = 0.000% HB THR 39 - HN GLU- 14 17.17 +/- 1.37 0.013% * 0.8725% (0.30 0.02 0.02) = 0.000% HB THR 118 - HN GLU- 14 25.17 +/- 0.65 0.001% * 2.0211% (0.69 0.02 0.02) = 0.000% HA ILE 89 - HN GLU- 14 32.36 +/- 1.27 0.000% * 1.3548% (0.46 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 1260 (2.26, 8.32, 122.30 ppm): 8 chemical-shift based assignments, quality = 0.371, support = 3.76, residual support = 38.8: QG GLU- 14 - HN GLU- 14 3.53 +/- 0.85 77.685% * 78.5763% (0.38 3.91 41.41) = 93.632% kept QG GLU- 15 - HN GLU- 14 5.14 +/- 0.88 22.225% * 18.6788% (0.23 1.56 0.50) = 6.368% kept HB3 PHE 72 - HN GLU- 14 11.87 +/- 0.81 0.081% * 0.4911% (0.46 0.02 0.02) = 0.001% HG12 ILE 119 - HN GLU- 14 20.81 +/- 0.73 0.003% * 0.7217% (0.68 0.02 0.02) = 0.000% HB2 GLU- 29 - HN GLU- 14 20.53 +/- 1.74 0.003% * 0.3584% (0.34 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLU- 14 20.83 +/- 1.06 0.003% * 0.3584% (0.34 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 14 31.10 +/- 1.73 0.000% * 0.5763% (0.55 0.02 0.02) = 0.000% HG3 MET 92 - HN GLU- 14 34.00 +/- 1.40 0.000% * 0.2390% (0.23 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 1261 (2.08, 8.32, 122.30 ppm): 4 chemical-shift based assignments, quality = 0.693, support = 3.76, residual support = 41.4: O HB2 GLU- 14 - HN GLU- 14 3.13 +/- 0.48 99.381% * 98.4669% (0.69 3.76 41.41) = 99.997% kept HG2 MET 11 - HN GLU- 14 8.32 +/- 1.38 0.618% * 0.5265% (0.70 0.02 0.02) = 0.003% HG2 PRO 58 - HN GLU- 14 22.04 +/- 1.10 0.001% * 0.5033% (0.67 0.02 0.02) = 0.000% HG3 PRO 52 - HN GLU- 14 31.91 +/- 1.38 0.000% * 0.5033% (0.67 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1262 (1.93, 8.32, 122.30 ppm): 4 chemical-shift based assignments, quality = 0.545, support = 3.75, residual support = 41.4: O HB3 GLU- 14 - HN GLU- 14 3.29 +/- 0.31 98.933% * 98.6381% (0.55 3.75 41.41) = 99.996% kept HG3 MET 11 - HN GLU- 14 8.69 +/- 1.25 1.062% * 0.3269% (0.34 0.02 0.02) = 0.004% HB2 LEU 40 - HN GLU- 14 17.91 +/- 1.25 0.005% * 0.3667% (0.38 0.02 0.02) = 0.000% HB3 MET 96 - HN GLU- 14 25.97 +/- 1.07 0.000% * 0.6682% (0.69 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1263 (2.20, 7.69, 115.83 ppm): 4 chemical-shift based assignments, quality = 0.995, support = 5.26, residual support = 84.4: QG GLN 17 - HN GLN 17 2.52 +/- 0.58 99.900% * 99.1237% (1.00 5.26 84.41) = 100.000% kept HB VAL 70 - HN GLN 17 9.46 +/- 1.48 0.098% * 0.3624% (0.96 0.02 0.02) = 0.000% HB2 GLU- 25 - HN GLN 17 17.88 +/- 0.47 0.001% * 0.3716% (0.98 0.02 0.02) = 0.000% HB2 MET 96 - HN GLN 17 19.11 +/- 0.39 0.001% * 0.1423% (0.38 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1264 (2.01, 7.69, 115.83 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 4.64, residual support = 77.3: O HB2 GLN 17 - HN GLN 17 3.43 +/- 0.40 74.258% * 74.6492% (0.84 4.93 84.41) = 91.563% kept QB GLU- 15 - HN GLN 17 4.33 +/- 0.26 21.272% * 23.9651% (0.84 1.58 0.13) = 8.420% kept HB ILE 19 - HN GLN 17 5.63 +/- 0.33 4.361% * 0.2201% (0.61 0.02 0.02) = 0.016% HG2 PRO 68 - HN GLN 17 11.44 +/- 0.66 0.063% * 0.1766% (0.49 0.02 0.02) = 0.000% HB3 PRO 68 - HN GLN 17 12.26 +/- 0.62 0.041% * 0.1009% (0.28 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLN 17 18.95 +/- 0.35 0.003% * 0.3611% (1.00 0.02 0.02) = 0.000% QB GLU- 114 - HN GLN 17 20.56 +/- 0.41 0.002% * 0.2635% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN GLN 17 23.93 +/- 0.59 0.001% * 0.2635% (0.73 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1265 (1.79, 7.69, 115.83 ppm): 4 chemical-shift based assignments, quality = 0.956, support = 4.93, residual support = 84.4: O HB3 GLN 17 - HN GLN 17 2.69 +/- 0.41 99.428% * 99.4268% (0.96 4.93 84.41) = 99.999% kept QB LYS+ 65 - HN GLN 17 7.26 +/- 0.39 0.428% * 0.2055% (0.49 0.02 0.02) = 0.001% HB2 LEU 71 - HN GLN 17 8.42 +/- 0.74 0.144% * 0.2306% (0.55 0.02 0.02) = 0.000% QB LYS+ 102 - HN GLN 17 21.31 +/- 0.92 0.001% * 0.1371% (0.32 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1266 (2.01, 8.66, 110.73 ppm): 8 chemical-shift based assignments, quality = 0.951, support = 1.67, residual support = 5.63: QB GLU- 15 - HN GLY 16 2.78 +/- 0.66 95.688% * 34.3383% (0.95 1.60 5.38) = 95.039% kept HB2 GLN 17 - HN GLY 16 5.76 +/- 0.45 2.667% * 64.2369% (0.95 2.99 10.50) = 4.955% kept HB ILE 19 - HN GLY 16 6.30 +/- 0.49 1.516% * 0.1193% (0.26 0.02 0.02) = 0.005% HB3 PRO 68 - HN GLY 16 11.35 +/- 0.66 0.045% * 0.2602% (0.58 0.02 0.02) = 0.000% HG2 PRO 68 - HN GLY 16 10.38 +/- 0.72 0.081% * 0.0849% (0.19 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLY 16 19.04 +/- 0.62 0.002% * 0.3787% (0.84 0.02 0.02) = 0.000% QB GLU- 114 - HN GLY 16 21.38 +/- 0.48 0.001% * 0.1610% (0.36 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN GLY 16 25.17 +/- 0.65 0.000% * 0.4206% (0.93 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 1267 (2.19, 8.27, 122.56 ppm): 4 chemical-shift based assignments, quality = 0.449, support = 5.51, residual support = 42.1: QG GLN 17 - HN VAL 18 3.46 +/- 0.28 99.867% * 98.9140% (0.45 5.51 42.06) = 100.000% kept HB VAL 70 - HN VAL 18 11.23 +/- 1.46 0.124% * 0.2769% (0.35 0.02 0.02) = 0.000% HB2 GLU- 25 - HN VAL 18 17.63 +/- 0.39 0.006% * 0.4921% (0.62 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN VAL 18 20.08 +/- 0.71 0.003% * 0.3169% (0.40 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 1268 (1.97, 8.27, 122.56 ppm): 5 chemical-shift based assignments, quality = 0.449, support = 4.95, residual support = 70.9: O HB VAL 18 - HN VAL 18 2.42 +/- 0.33 99.815% * 97.7565% (0.45 4.95 70.94) = 99.999% kept HB2 LEU 67 - HN VAL 18 7.75 +/- 0.67 0.173% * 0.7161% (0.81 0.02 0.02) = 0.001% HG3 PRO 58 - HN VAL 18 12.39 +/- 0.62 0.007% * 0.6778% (0.77 0.02 0.02) = 0.000% HB2 LEU 115 - HN VAL 18 15.00 +/- 1.04 0.003% * 0.7161% (0.81 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN VAL 18 17.31 +/- 1.00 0.001% * 0.1335% (0.15 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 1269 (1.81, 8.27, 122.56 ppm): 7 chemical-shift based assignments, quality = 0.711, support = 0.0199, residual support = 0.0199: QB LYS+ 65 - HN VAL 18 6.17 +/- 0.41 89.504% * 16.8238% (0.72 0.02 0.02) = 90.910% kept QB LYS+ 66 - HN VAL 18 9.69 +/- 0.37 6.104% * 14.3363% (0.62 0.02 0.02) = 5.283% kept HB2 LEU 71 - HN VAL 18 10.83 +/- 0.66 3.478% * 15.6082% (0.67 0.02 0.02) = 3.277% kept HB VAL 41 - HN VAL 18 14.55 +/- 1.08 0.652% * 8.0671% (0.35 0.02 0.02) = 0.317% HG2 PRO 93 - HN VAL 18 20.05 +/- 1.33 0.087% * 21.0689% (0.90 0.02 0.02) = 0.111% QB LYS+ 102 - HN VAL 18 21.22 +/- 0.91 0.060% * 19.8419% (0.85 0.02 0.02) = 0.072% HG12 ILE 103 - HN VAL 18 19.12 +/- 0.77 0.115% * 4.2537% (0.18 0.02 0.02) = 0.030% Distance limit 4.34 A violated in 20 structures by 1.73 A, eliminated. Peak unassigned. Peak 1270 (0.76, 8.27, 122.56 ppm): 5 chemical-shift based assignments, quality = 0.815, support = 5.25, residual support = 70.9: QG2 VAL 18 - HN VAL 18 2.40 +/- 0.56 98.170% * 98.8085% (0.81 5.25 70.94) = 99.998% kept QD1 ILE 19 - HN VAL 18 5.19 +/- 0.76 1.791% * 0.1006% (0.22 0.02 16.83) = 0.002% QG2 THR 46 - HN VAL 18 11.00 +/- 0.92 0.023% * 0.3099% (0.67 0.02 0.02) = 0.000% QG1 VAL 43 - HN VAL 18 12.34 +/- 0.59 0.010% * 0.4246% (0.92 0.02 0.02) = 0.000% QG1 VAL 41 - HN VAL 18 12.98 +/- 0.51 0.007% * 0.3564% (0.77 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 1271 (0.41, 8.27, 122.56 ppm): 1 chemical-shift based assignment, quality = 0.67, support = 2.25, residual support = 10.8: QB ALA 64 - HN VAL 18 3.54 +/- 0.40 100.000% *100.0000% (0.67 2.25 10.80) = 100.000% kept Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 1272 (7.24, 8.20, 120.98 ppm): 8 chemical-shift based assignments, quality = 0.162, support = 3.52, residual support = 19.1: HN PHE 59 - HN PHE 60 2.83 +/- 0.03 79.116% * 76.7408% (0.17 3.60 19.05) = 94.521% kept QE PHE 59 - HN PHE 60 3.55 +/- 0.16 20.865% * 16.8683% (0.06 2.15 19.05) = 5.479% kept HN HIS 122 - HN PHE 60 12.12 +/- 0.37 0.013% * 0.2933% (0.12 0.02 0.02) = 0.000% HN PHE 59 - HN GLU- 15 17.90 +/- 0.89 0.001% * 2.2489% (0.88 0.02 0.02) = 0.000% QE PHE 59 - HN GLU- 15 15.92 +/- 0.74 0.003% * 0.8273% (0.32 0.02 0.02) = 0.000% HN HIS 122 - HN GLU- 15 18.79 +/- 0.86 0.001% * 1.5456% (0.61 0.02 0.02) = 0.000% HH2 TRP 87 - HN PHE 60 17.70 +/- 0.43 0.001% * 0.2354% (0.09 0.02 0.02) = 0.000% HH2 TRP 87 - HN GLU- 15 24.14 +/- 1.12 0.000% * 1.2404% (0.49 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 1273 (7.72, 8.20, 120.98 ppm): 8 chemical-shift based assignments, quality = 0.19, support = 4.61, residual support = 35.1: HN ALA 61 - HN PHE 60 2.55 +/- 0.08 99.992% * 92.2441% (0.19 4.61 35.15) = 100.000% kept HN ALA 61 - HN GLU- 15 13.73 +/- 0.99 0.005% * 2.1077% (1.00 0.02 0.02) = 0.000% HN TRP 27 - HN GLU- 15 18.43 +/- 1.24 0.001% * 1.1509% (0.55 0.02 0.02) = 0.000% HN ALA 91 - HN PHE 60 18.38 +/- 0.44 0.001% * 0.3920% (0.19 0.02 0.02) = 0.000% HN TRP 27 - HN PHE 60 17.76 +/- 0.21 0.001% * 0.2184% (0.10 0.02 0.02) = 0.000% HE3 TRP 87 - HN PHE 60 18.70 +/- 0.43 0.001% * 0.2904% (0.14 0.02 0.02) = 0.000% HE3 TRP 87 - HN GLU- 15 27.46 +/- 1.07 0.000% * 1.5305% (0.73 0.02 0.02) = 0.000% HN ALA 91 - HN GLU- 15 30.85 +/- 1.32 0.000% * 2.0659% (0.98 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 1274 (2.97, 8.20, 120.98 ppm): 8 chemical-shift based assignments, quality = 0.19, support = 5.04, residual support = 69.7: O HB3 PHE 60 - HN PHE 60 2.73 +/- 0.21 99.966% * 94.9105% (0.19 5.04 69.69) = 100.000% kept HB3 PHE 60 - HN GLU- 15 14.71 +/- 1.10 0.005% * 1.9835% (1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HN PHE 60 14.37 +/- 0.63 0.006% * 0.3321% (0.17 0.02 0.02) = 0.000% HB2 PHE 97 - HN PHE 60 11.68 +/- 0.27 0.019% * 0.0887% (0.04 0.02 0.02) = 0.000% HB3 TRP 27 - HN GLU- 15 17.85 +/- 1.28 0.001% * 0.3925% (0.20 0.02 0.02) = 0.000% QE LYS+ 106 - HN GLU- 15 24.47 +/- 1.15 0.000% * 1.7505% (0.88 0.02 0.02) = 0.000% HB2 PHE 97 - HN GLU- 15 20.62 +/- 0.73 0.001% * 0.4676% (0.24 0.02 0.02) = 0.000% HB3 TRP 27 - HN PHE 60 15.47 +/- 0.26 0.003% * 0.0745% (0.04 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1275 (3.15, 8.20, 120.98 ppm): 4 chemical-shift based assignments, quality = 0.127, support = 3.93, residual support = 19.1: HB3 PHE 59 - HN PHE 60 3.62 +/- 0.08 99.987% * 94.7141% (0.13 3.93 19.05) = 100.000% kept HB3 PHE 59 - HN GLU- 15 18.69 +/- 0.86 0.006% * 2.5390% (0.67 0.02 0.02) = 0.000% HB3 TRP 49 - HN PHE 60 17.69 +/- 0.53 0.008% * 0.4381% (0.12 0.02 0.02) = 0.000% HB3 TRP 49 - HN GLU- 15 29.94 +/- 1.65 0.000% * 2.3089% (0.61 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 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 = 0.123, support = 2.07, residual support = 3.0: T HN SER 117 - HN THR 118 2.74 +/- 0.08 99.944% * 95.4630% (0.12 2.07 3.00) = 99.999% kept T HN SER 117 - HN PHE 60 9.84 +/- 0.32 0.048% * 1.1567% (0.15 0.02 0.02) = 0.001% HN GLY 16 - HN PHE 60 13.73 +/- 0.55 0.007% * 1.4704% (0.20 0.02 0.02) = 0.000% HN GLY 16 - HN THR 118 18.99 +/- 0.63 0.001% * 1.1717% (0.16 0.02 0.02) = 0.000% HN SER 82 - HN PHE 60 19.66 +/- 0.44 0.001% * 0.4109% (0.05 0.02 0.02) = 0.000% HN SER 82 - HN THR 118 24.23 +/- 0.44 0.000% * 0.3274% (0.04 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 1278 (0.24, 8.17, 120.70 ppm): 2 chemical-shift based assignments, quality = 0.0675, support = 4.24, residual support = 23.7: QG2 THR 118 - HN THR 118 3.14 +/- 0.14 99.292% * 99.4114% (0.07 4.24 23.74) = 99.996% kept QG2 THR 118 - HN PHE 60 7.22 +/- 0.25 0.708% * 0.5886% (0.08 0.02 0.02) = 0.004% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 1279 (3.90, 8.17, 120.70 ppm): 2 chemical-shift based assignments, quality = 0.074, support = 4.94, residual support = 69.7: O HA PHE 60 - HN PHE 60 2.85 +/- 0.01 99.889% * 99.6781% (0.07 4.94 69.69) = 100.000% kept HA PHE 60 - HN THR 118 8.90 +/- 0.31 0.111% * 0.3219% (0.06 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1280 (3.69, 8.17, 120.70 ppm): 10 chemical-shift based assignments, quality = 0.0883, support = 3.07, residual support = 24.7: O HA THR 118 - HN THR 118 2.86 +/- 0.02 96.843% * 28.8880% (0.09 2.93 23.74) = 93.081% kept HA ILE 119 - HN THR 118 5.11 +/- 0.07 2.990% * 69.5271% (0.12 4.92 37.92) = 6.918% kept HA ILE 119 - HN PHE 60 9.22 +/- 0.36 0.088% * 0.3547% (0.15 0.02 0.02) = 0.001% HA THR 118 - HN PHE 60 11.52 +/- 0.29 0.023% * 0.2475% (0.11 0.02 0.02) = 0.000% HA2 GLY 109 - HN THR 118 10.72 +/- 0.56 0.037% * 0.0594% (0.03 0.02 0.02) = 0.000% HA2 GLY 109 - HN PHE 60 13.04 +/- 0.89 0.013% * 0.0745% (0.03 0.02 0.02) = 0.000% HA ALA 84 - HN PHE 60 16.22 +/- 0.46 0.003% * 0.1701% (0.07 0.02 0.02) = 0.000% HB2 TRP 49 - HN PHE 60 18.46 +/- 0.35 0.001% * 0.3023% (0.13 0.02 0.02) = 0.000% HA ALA 84 - HN THR 118 18.84 +/- 0.57 0.001% * 0.1355% (0.06 0.02 0.02) = 0.000% HB2 TRP 49 - HN THR 118 24.44 +/- 0.65 0.000% * 0.2409% (0.10 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1282 (4.35, 8.18, 120.93 ppm): 6 chemical-shift based assignments, quality = 0.975, support = 3.93, residual support = 19.0: O HA PHE 59 - HN PHE 60 3.54 +/- 0.03 97.117% * 99.0214% (0.98 3.93 19.05) = 99.994% kept HA ASP- 113 - HN THR 118 6.72 +/- 0.29 2.123% * 0.1282% (0.25 0.02 0.02) = 0.003% HA PHE 59 - HN THR 118 8.18 +/- 0.21 0.643% * 0.3930% (0.76 0.02 7.90) = 0.003% HA ASP- 113 - HN PHE 60 10.97 +/- 0.27 0.110% * 0.1645% (0.32 0.02 0.02) = 0.000% HA TRP 87 - HN PHE 60 19.51 +/- 0.41 0.003% * 0.1645% (0.32 0.02 0.02) = 0.000% HA TRP 87 - HN THR 118 19.21 +/- 0.55 0.004% * 0.1282% (0.25 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.21 A, kept. Peak 1283 (3.91, 8.18, 120.93 ppm): 4 chemical-shift based assignments, quality = 0.855, support = 4.81, residual support = 65.4: O HA PHE 60 - HN PHE 60 2.85 +/- 0.01 55.184% * 91.8301% (0.90 4.94 69.69) = 93.547% kept QB SER 117 - HN THR 118 2.96 +/- 0.07 44.735% * 7.8135% (0.13 3.02 3.00) = 6.452% kept HA PHE 60 - HN THR 118 8.90 +/- 0.31 0.061% * 0.2901% (0.71 0.02 0.02) = 0.000% QB SER 117 - HN PHE 60 10.74 +/- 0.24 0.020% * 0.0663% (0.16 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 1286 (2.26, 8.18, 120.93 ppm): 16 chemical-shift based assignments, quality = 0.605, support = 4.09, residual support = 36.3: HG12 ILE 119 - HN THR 118 4.17 +/- 0.20 72.788% * 81.2952% (0.60 4.26 37.92) = 95.542% kept HB2 ASP- 44 - HN PHE 60 5.28 +/- 0.42 19.905% * 13.6910% (0.77 0.56 1.15) = 4.400% kept HG12 ILE 119 - HN PHE 60 6.37 +/- 0.47 6.269% * 0.4902% (0.77 0.02 0.02) = 0.050% HB3 PHE 72 - HN PHE 60 9.24 +/- 0.28 0.610% * 0.5781% (0.90 0.02 3.33) = 0.006% HB2 ASP- 44 - HN THR 118 10.73 +/- 0.66 0.264% * 0.3821% (0.60 0.02 0.02) = 0.002% QG GLU- 14 - HN PHE 60 15.23 +/- 1.21 0.036% * 0.5231% (0.82 0.02 0.02) = 0.000% HB3 PHE 72 - HN THR 118 14.61 +/- 0.34 0.038% * 0.4507% (0.71 0.02 0.02) = 0.000% QG GLU- 15 - HN PHE 60 14.83 +/- 0.80 0.037% * 0.3799% (0.59 0.02 0.02) = 0.000% QG GLN 90 - HN PHE 60 18.77 +/- 0.80 0.009% * 0.6139% (0.96 0.02 0.02) = 0.000% QG GLU- 15 - HN THR 118 19.25 +/- 0.97 0.008% * 0.2961% (0.46 0.02 0.02) = 0.000% QG GLU- 14 - HN THR 118 20.63 +/- 1.08 0.005% * 0.4078% (0.64 0.02 0.02) = 0.000% QG GLN 90 - HN THR 118 21.17 +/- 0.68 0.004% * 0.4785% (0.75 0.02 0.02) = 0.000% HG3 MET 92 - HN PHE 60 17.09 +/- 1.00 0.016% * 0.0848% (0.13 0.02 0.02) = 0.000% HG3 MET 92 - HN THR 118 19.36 +/- 1.21 0.008% * 0.0661% (0.10 0.02 0.02) = 0.000% HB2 GLU- 29 - HN PHE 60 22.53 +/- 0.46 0.003% * 0.1476% (0.23 0.02 0.02) = 0.000% HB2 GLU- 29 - HN THR 118 26.68 +/- 0.34 0.001% * 0.1151% (0.18 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 1 structures by 0.13 A, kept. Peak 1287 (1.99, 8.18, 120.93 ppm): 12 chemical-shift based assignments, quality = 0.563, support = 0.0197, residual support = 0.0197: HB2 LEU 115 - HN THR 118 5.49 +/- 0.26 30.552% * 10.5780% (0.55 0.02 0.02) = 35.413% kept HB2 LEU 115 - HN PHE 60 6.44 +/- 0.87 14.998% * 13.5703% (0.71 0.02 0.02) = 22.302% kept HG3 PRO 58 - HN PHE 60 6.39 +/- 0.10 12.763% * 14.6273% (0.77 0.02 0.02) = 20.457% kept QB GLU- 114 - HN THR 118 5.29 +/- 0.30 39.244% * 4.7293% (0.25 0.02 0.02) = 20.337% kept HB2 LEU 67 - HN PHE 60 9.69 +/- 0.18 1.049% * 3.6984% (0.19 0.02 0.02) = 0.425% QB GLU- 114 - HN PHE 60 10.72 +/- 0.30 0.580% * 6.0671% (0.32 0.02 0.02) = 0.386% HG3 PRO 58 - HN THR 118 13.12 +/- 0.27 0.173% * 11.4018% (0.60 0.02 0.02) = 0.216% HB ILE 19 - HN PHE 60 12.85 +/- 0.37 0.197% * 8.0276% (0.42 0.02 0.02) = 0.174% HG2 PRO 68 - HN THR 118 13.82 +/- 0.63 0.129% * 7.9548% (0.42 0.02 0.02) = 0.113% HG2 PRO 68 - HN PHE 60 14.62 +/- 0.52 0.091% * 10.2051% (0.54 0.02 0.02) = 0.102% HB2 LEU 67 - HN THR 118 12.67 +/- 0.39 0.210% * 2.8828% (0.15 0.02 0.02) = 0.066% HB ILE 19 - HN THR 118 19.93 +/- 0.42 0.014% * 6.2575% (0.33 0.02 0.02) = 0.009% Distance limit 3.63 A violated in 20 structures by 0.89 A, eliminated. Peak unassigned. Peak 1288 (1.69, 8.20, 120.98 ppm): 16 chemical-shift based assignments, quality = 0.585, support = 0.0196, residual support = 0.0795: HB2 LEU 73 - HN GLU- 15 13.01 +/- 1.14 15.920% * 13.8967% (0.92 0.02 0.02) = 48.411% kept HB2 LEU 73 - HN PHE 60 12.33 +/- 0.22 19.354% * 2.6369% (0.18 0.02 0.56) = 11.168% kept QD LYS+ 99 - HN GLU- 15 16.34 +/- 1.07 3.808% * 9.1308% (0.61 0.02 0.02) = 7.609% kept HD2 LYS+ 111 - HN PHE 60 13.68 +/- 0.65 10.710% * 2.7308% (0.18 0.02 0.02) = 6.400% kept HB2 LEU 123 - HN GLU- 15 16.97 +/- 1.05 3.084% * 9.1308% (0.61 0.02 0.02) = 6.162% kept HG3 PRO 93 - HN PHE 60 13.27 +/- 0.79 13.211% * 1.5599% (0.10 0.02 0.02) = 4.509% kept HB2 LEU 123 - HN PHE 60 13.49 +/- 0.58 11.516% * 1.7326% (0.12 0.02 0.02) = 4.366% kept QD LYS+ 106 - HN PHE 60 14.26 +/- 0.57 8.204% * 1.9052% (0.13 0.02 0.02) = 3.421% kept HB3 MET 92 - HN PHE 60 15.47 +/- 0.77 5.100% * 2.8565% (0.19 0.02 0.02) = 3.188% kept QD LYS+ 99 - HN PHE 60 14.73 +/- 0.45 6.667% * 1.7326% (0.12 0.02 0.02) = 2.528% kept QD LYS+ 106 - HN GLU- 15 24.71 +/- 0.84 0.299% * 10.0408% (0.67 0.02 0.02) = 0.657% HD2 LYS+ 111 - HN GLU- 15 28.20 +/- 1.08 0.138% * 14.3917% (0.96 0.02 0.02) = 0.435% HB3 MET 92 - HN GLU- 15 29.71 +/- 1.43 0.100% * 15.0542% (1.00 0.02 0.02) = 0.331% QD LYS+ 102 - HN GLU- 15 24.53 +/- 1.20 0.322% * 4.1856% (0.28 0.02 0.02) = 0.295% HG3 PRO 93 - HN GLU- 15 27.72 +/- 1.29 0.153% * 8.2207% (0.55 0.02 0.02) = 0.275% QD LYS+ 102 - HN PHE 60 19.33 +/- 1.21 1.413% * 0.7942% (0.05 0.02 0.02) = 0.246% Distance limit 4.62 A violated in 20 structures by 4.77 A, eliminated. Peak unassigned. Peak 1289 (1.41, 8.20, 120.98 ppm): 16 chemical-shift based assignments, quality = 0.0444, support = 2.57, residual support = 34.8: QB ALA 61 - HN PHE 60 4.19 +/- 0.08 91.718% * 50.0395% (0.04 2.60 35.15) = 99.147% kept HG12 ILE 19 - HN GLU- 15 7.98 +/- 1.54 6.292% * 5.7494% (0.67 0.02 0.02) = 0.781% QB ALA 61 - HN GLU- 15 10.29 +/- 0.98 0.542% * 2.0322% (0.24 0.02 0.02) = 0.024% HB3 LYS+ 74 - HN GLU- 15 13.39 +/- 1.30 0.096% * 6.7470% (0.78 0.02 0.02) = 0.014% HB3 LYS+ 74 - HN PHE 60 10.36 +/- 0.65 0.457% * 1.2802% (0.15 0.02 0.02) = 0.013% QB ALA 110 - HN PHE 60 10.07 +/- 0.44 0.502% * 0.8932% (0.10 0.02 0.02) = 0.010% HG12 ILE 19 - HN PHE 60 12.45 +/- 0.70 0.147% * 1.0910% (0.13 0.02 0.02) = 0.003% HB2 LEU 80 - HN PHE 60 14.68 +/- 0.41 0.050% * 1.6033% (0.19 0.02 0.02) = 0.002% HG LEU 80 - HN PHE 60 14.17 +/- 1.38 0.070% * 0.7962% (0.09 0.02 0.02) = 0.001% HD3 LYS+ 121 - HN PHE 60 15.85 +/- 0.40 0.032% * 1.3662% (0.16 0.02 0.02) = 0.001% QB LEU 98 - HN PHE 60 14.01 +/- 0.32 0.066% * 0.6139% (0.07 0.02 0.02) = 0.001% HB2 LEU 80 - HN GLU- 15 22.27 +/- 1.11 0.004% * 8.4495% (0.98 0.02 0.02) = 0.001% QB LEU 98 - HN GLU- 15 19.11 +/- 0.83 0.010% * 3.2352% (0.38 0.02 0.02) = 0.001% HG LEU 80 - HN GLU- 15 20.22 +/- 1.34 0.008% * 4.1959% (0.49 0.02 0.02) = 0.001% HD3 LYS+ 121 - HN GLU- 15 24.26 +/- 0.95 0.003% * 7.2001% (0.84 0.02 0.02) = 0.000% QB ALA 110 - HN GLU- 15 23.12 +/- 0.57 0.003% * 4.7072% (0.55 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 1291 (1.28, 8.08, 121.56 ppm): 8 chemical-shift based assignments, quality = 0.778, support = 3.67, residual support = 21.6: O QB ALA 34 - HN ALA 34 2.05 +/- 0.07 90.972% * 97.3536% (0.78 3.68 21.58) = 99.940% kept QG2 THR 23 - HN LEU 80 3.16 +/- 0.42 9.011% * 0.5892% (0.87 0.02 0.02) = 0.060% HG3 LYS+ 38 - HN ALA 34 8.92 +/- 0.19 0.014% * 0.1595% (0.23 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 34 13.06 +/- 0.20 0.001% * 0.6634% (0.98 0.02 0.02) = 0.000% QB ALA 34 - HN LEU 80 13.67 +/- 0.34 0.001% * 0.4705% (0.69 0.02 0.02) = 0.000% QG2 ILE 56 - HN LEU 80 13.85 +/- 0.52 0.001% * 0.2926% (0.43 0.02 0.02) = 0.000% QG2 ILE 56 - HN ALA 34 20.47 +/- 0.56 0.000% * 0.3294% (0.48 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN LEU 80 24.80 +/- 0.52 0.000% * 0.1417% (0.21 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 1292 (4.12, 8.08, 121.56 ppm): 14 chemical-shift based assignments, quality = 0.277, support = 3.48, residual support = 21.6: O HA ALA 34 - HN ALA 34 2.75 +/- 0.01 97.086% * 88.5158% (0.28 3.48 21.58) = 99.986% kept HA LYS+ 81 - HN LEU 80 5.10 +/- 0.07 2.409% * 0.3829% (0.21 0.02 21.42) = 0.011% HA ASN 28 - HN ALA 34 8.32 +/- 0.17 0.129% * 0.9986% (0.54 0.02 0.02) = 0.002% HA GLU- 36 - HN ALA 34 7.07 +/- 0.06 0.340% * 0.2475% (0.13 0.02 0.02) = 0.001% HA ASN 28 - HN LEU 80 10.72 +/- 0.53 0.030% * 0.8870% (0.48 0.02 1.60) = 0.000% HA ALA 124 - HN ALA 34 17.38 +/- 0.92 0.002% * 1.5274% (0.83 0.02 0.02) = 0.000% HA ARG+ 54 - HN LEU 80 17.88 +/- 0.59 0.001% * 1.5528% (0.84 0.02 0.02) = 0.000% HA LEU 115 - HN LEU 80 19.49 +/- 0.38 0.001% * 0.7906% (0.43 0.02 0.02) = 0.000% HA ALA 34 - HN LEU 80 18.49 +/- 0.37 0.001% * 0.4516% (0.25 0.02 0.02) = 0.000% HA LYS+ 81 - HN ALA 34 18.46 +/- 0.29 0.001% * 0.4311% (0.23 0.02 0.02) = 0.000% HA LEU 115 - HN ALA 34 21.35 +/- 0.26 0.000% * 0.8901% (0.48 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 34 27.19 +/- 0.61 0.000% * 1.7482% (0.95 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 80 27.60 +/- 0.72 0.000% * 1.3567% (0.74 0.02 0.02) = 0.000% HA GLU- 36 - HN LEU 80 23.27 +/- 0.50 0.000% * 0.2198% (0.12 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 1293 (4.00, 8.08, 121.56 ppm): 14 chemical-shift based assignments, quality = 0.975, support = 6.68, residual support = 39.5: O HA LYS+ 33 - HN ALA 34 3.62 +/- 0.01 95.594% * 97.2956% (0.98 6.68 39.52) = 99.988% kept HA GLU- 29 - HN ALA 34 6.95 +/- 0.33 1.999% * 0.2914% (0.98 0.02 0.02) = 0.006% HB2 SER 82 - HN LEU 80 7.49 +/- 1.03 1.849% * 0.2330% (0.78 0.02 0.28) = 0.005% HA VAL 70 - HN ALA 34 10.24 +/- 0.71 0.208% * 0.1803% (0.60 0.02 0.02) = 0.000% HA SER 48 - HN LEU 80 10.14 +/- 0.97 0.242% * 0.0857% (0.29 0.02 0.02) = 0.000% HA VAL 18 - HN LEU 80 13.95 +/- 0.40 0.030% * 0.2524% (0.84 0.02 0.02) = 0.000% HA VAL 18 - HN ALA 34 14.38 +/- 0.55 0.025% * 0.2842% (0.95 0.02 0.02) = 0.000% HA GLU- 29 - HN LEU 80 14.66 +/- 0.47 0.022% * 0.2588% (0.87 0.02 0.02) = 0.000% HB2 SER 82 - HN ALA 34 15.24 +/- 1.02 0.019% * 0.2624% (0.88 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 80 19.25 +/- 0.39 0.004% * 0.2588% (0.87 0.02 0.02) = 0.000% HA GLN 116 - HN ALA 34 20.80 +/- 0.43 0.003% * 0.1803% (0.60 0.02 0.02) = 0.000% HA VAL 70 - HN LEU 80 20.79 +/- 0.35 0.003% * 0.1602% (0.54 0.02 0.02) = 0.000% HA GLN 116 - HN LEU 80 21.21 +/- 0.46 0.002% * 0.1602% (0.54 0.02 0.02) = 0.000% HA SER 48 - HN ALA 34 25.46 +/- 0.87 0.001% * 0.0965% (0.32 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 1294 (1.37, 8.08, 121.56 ppm): 20 chemical-shift based assignments, quality = 0.543, support = 4.69, residual support = 39.5: HG3 LYS+ 33 - HN ALA 34 3.55 +/- 0.17 90.804% * 91.8406% (0.54 4.69 39.52) = 99.975% kept QB ALA 84 - HN LEU 80 5.43 +/- 0.43 8.326% * 0.2068% (0.29 0.02 0.02) = 0.021% HB3 LEU 73 - HN ALA 34 9.56 +/- 0.41 0.258% * 0.5614% (0.78 0.02 0.02) = 0.002% HB3 LEU 73 - HN LEU 80 10.23 +/- 0.60 0.173% * 0.4986% (0.69 0.02 0.02) = 0.001% HB VAL 42 - HN ALA 34 11.29 +/- 0.31 0.093% * 0.4784% (0.66 0.02 0.02) = 0.001% HG3 LYS+ 102 - HN ALA 34 13.35 +/- 1.26 0.038% * 0.5991% (0.83 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 34 10.51 +/- 0.82 0.149% * 0.1419% (0.20 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 80 13.21 +/- 1.82 0.054% * 0.2391% (0.33 0.02 0.02) = 0.000% HB VAL 42 - HN LEU 80 13.66 +/- 0.28 0.029% * 0.4249% (0.59 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 34 17.94 +/- 0.38 0.006% * 0.7136% (0.99 0.02 0.02) = 0.000% QB ALA 84 - HN ALA 34 15.04 +/- 0.42 0.017% * 0.2328% (0.32 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 80 13.70 +/- 0.86 0.031% * 0.1261% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 80 18.83 +/- 0.67 0.004% * 0.6339% (0.88 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 80 17.76 +/- 1.39 0.007% * 0.3479% (0.48 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 80 19.70 +/- 1.13 0.004% * 0.5321% (0.74 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 34 20.57 +/- 0.86 0.003% * 0.4784% (0.66 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LEU 80 20.97 +/- 0.86 0.002% * 0.4249% (0.59 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 80 22.67 +/- 0.49 0.001% * 0.5881% (0.82 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 34 26.68 +/- 0.55 0.001% * 0.6621% (0.92 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 34 23.88 +/- 0.98 0.001% * 0.2692% (0.37 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 1 structures by 0.08 A, kept. Peak 1295 (1.87, 8.08, 121.56 ppm): 24 chemical-shift based assignments, quality = 0.484, support = 5.58, residual support = 39.5: QB LYS+ 33 - HN ALA 34 2.71 +/- 0.18 95.240% * 92.6624% (0.48 5.58 39.52) = 99.981% kept QB LYS+ 81 - HN LEU 80 5.34 +/- 0.33 1.844% * 0.4401% (0.64 0.02 21.42) = 0.009% HB3 GLN 30 - HN ALA 34 5.17 +/- 0.63 2.763% * 0.2931% (0.43 0.02 0.43) = 0.009% HB3 LYS+ 38 - HN ALA 34 8.69 +/- 0.18 0.093% * 0.4955% (0.72 0.02 0.02) = 0.001% HB3 GLN 90 - HN LEU 80 12.53 +/- 1.81 0.017% * 0.3676% (0.54 0.02 0.02) = 0.000% HB3 GLN 30 - HN LEU 80 12.12 +/- 0.65 0.014% * 0.2603% (0.38 0.02 0.02) = 0.000% QB LYS+ 106 - HN LEU 80 15.60 +/- 0.51 0.003% * 0.4744% (0.69 0.02 0.02) = 0.000% HB2 MET 92 - HN LEU 80 14.36 +/- 2.03 0.007% * 0.1429% (0.21 0.02 0.02) = 0.000% QB LYS+ 106 - HN ALA 34 16.81 +/- 0.39 0.002% * 0.5340% (0.78 0.02 0.02) = 0.000% QB LYS+ 33 - HN LEU 80 15.80 +/- 0.43 0.003% * 0.2950% (0.43 0.02 0.02) = 0.000% QB LYS+ 81 - HN ALA 34 17.45 +/- 0.40 0.001% * 0.4955% (0.72 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 34 14.80 +/- 0.46 0.004% * 0.1609% (0.23 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ALA 34 15.86 +/- 0.55 0.003% * 0.2215% (0.32 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 80 18.86 +/- 0.55 0.001% * 0.5595% (0.82 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 34 16.51 +/- 0.70 0.002% * 0.1350% (0.20 0.02 0.02) = 0.000% HB ILE 103 - HN LEU 80 17.04 +/- 0.90 0.002% * 0.1429% (0.21 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 80 18.58 +/- 1.23 0.001% * 0.1685% (0.25 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LEU 80 19.78 +/- 0.61 0.001% * 0.1968% (0.29 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LEU 80 23.97 +/- 0.39 0.000% * 0.4401% (0.64 0.02 0.02) = 0.000% HB3 GLN 90 - HN ALA 34 24.20 +/- 1.06 0.000% * 0.4138% (0.60 0.02 0.02) = 0.000% HB ILE 56 - HN ALA 34 26.13 +/- 0.44 0.000% * 0.6298% (0.92 0.02 0.02) = 0.000% HB2 MET 92 - HN ALA 34 25.38 +/- 1.55 0.000% * 0.1609% (0.23 0.02 0.02) = 0.000% HG3 PRO 68 - HN LEU 80 25.16 +/- 0.76 0.000% * 0.1199% (0.17 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ALA 34 28.86 +/- 1.07 0.000% * 0.1897% (0.28 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1296 (4.83, 8.09, 121.65 ppm): 6 chemical-shift based assignments, quality = 0.231, support = 6.99, residual support = 74.1: O HA LEU 80 - HN LEU 80 2.77 +/- 0.04 95.987% * 37.6131% (0.21 7.14 76.73) = 96.553% kept HA ASP- 78 - HN LEU 80 5.25 +/- 0.11 2.089% * 61.3699% (0.88 2.76 1.42) = 3.429% kept HA THR 23 - HN LEU 80 5.38 +/- 0.27 1.912% * 0.3497% (0.69 0.02 0.02) = 0.018% HA THR 23 - HN ALA 34 13.33 +/- 0.27 0.008% * 0.2594% (0.51 0.02 0.02) = 0.000% HA LEU 80 - HN ALA 34 14.79 +/- 0.46 0.004% * 0.0781% (0.15 0.02 0.02) = 0.000% HA ASP- 78 - HN ALA 34 21.83 +/- 0.38 0.000% * 0.3298% (0.65 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 1297 (4.26, 8.09, 121.65 ppm): 10 chemical-shift based assignments, quality = 0.535, support = 5.14, residual support = 39.5: O HA GLU- 79 - HN LEU 80 3.62 +/- 0.01 97.231% * 96.7975% (0.54 5.14 39.50) = 99.990% kept HA THR 39 - HN ALA 34 6.59 +/- 0.07 2.668% * 0.3348% (0.48 0.02 9.62) = 0.009% HA ALA 57 - HN LEU 80 14.27 +/- 0.40 0.026% * 0.5941% (0.84 0.02 0.02) = 0.000% HA1 GLY 51 - HN LEU 80 17.94 +/- 0.82 0.007% * 0.5484% (0.78 0.02 0.02) = 0.000% HA ILE 103 - HN ALA 34 12.96 +/- 0.39 0.047% * 0.0624% (0.09 0.02 0.02) = 0.000% HA THR 39 - HN LEU 80 20.20 +/- 0.34 0.003% * 0.4513% (0.64 0.02 0.02) = 0.000% HA GLU- 79 - HN ALA 34 19.09 +/- 0.58 0.005% * 0.2797% (0.40 0.02 0.02) = 0.000% HA ALA 57 - HN ALA 34 20.91 +/- 0.38 0.003% * 0.4408% (0.63 0.02 0.02) = 0.000% HA ILE 103 - HN LEU 80 16.79 +/- 0.64 0.010% * 0.0841% (0.12 0.02 0.02) = 0.000% HA1 GLY 51 - HN ALA 34 30.86 +/- 0.47 0.000% * 0.4069% (0.58 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 1298 (2.15, 8.09, 121.65 ppm): 10 chemical-shift based assignments, quality = 0.589, support = 5.05, residual support = 39.5: HB3 GLU- 79 - HN LEU 80 2.54 +/- 0.08 99.031% * 96.5599% (0.59 5.05 39.50) = 99.997% kept QB GLU- 36 - HN ALA 34 5.69 +/- 0.18 0.808% * 0.3331% (0.51 0.02 0.02) = 0.003% HB3 GLU- 29 - HN ALA 34 8.19 +/- 0.42 0.093% * 0.4234% (0.65 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ALA 34 9.18 +/- 0.48 0.049% * 0.2324% (0.36 0.02 0.02) = 0.000% HB2 GLN 90 - HN LEU 80 12.27 +/- 1.72 0.012% * 0.4791% (0.74 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LEU 80 13.76 +/- 0.52 0.004% * 0.5707% (0.88 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LEU 80 16.10 +/- 0.46 0.002% * 0.3132% (0.48 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ALA 34 17.02 +/- 0.64 0.001% * 0.2838% (0.44 0.02 0.02) = 0.000% QB GLU- 36 - HN LEU 80 20.06 +/- 0.45 0.000% * 0.4489% (0.69 0.02 0.02) = 0.000% HB2 GLN 90 - HN ALA 34 24.46 +/- 1.02 0.000% * 0.3554% (0.55 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1300 (8.37, 8.08, 121.56 ppm): 4 chemical-shift based assignments, quality = 0.604, support = 3.92, residual support = 18.3: T HN ASN 35 - HN ALA 34 2.72 +/- 0.02 99.998% * 98.0294% (0.60 3.92 18.28) = 100.000% kept T HN ASN 35 - HN LEU 80 18.27 +/- 0.48 0.001% * 0.4443% (0.54 0.02 0.02) = 0.000% HN ALA 12 - HN ALA 34 22.41 +/- 2.73 0.000% * 0.8083% (0.98 0.02 0.02) = 0.000% HN ALA 12 - HN LEU 80 27.48 +/- 3.47 0.000% * 0.7180% (0.87 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 1301 (7.29, 8.08, 121.56 ppm): 4 chemical-shift based assignments, quality = 0.879, support = 4.16, residual support = 21.4: HN LYS+ 81 - HN LEU 80 3.29 +/- 0.44 99.910% * 98.8484% (0.88 4.16 21.42) = 100.000% kept QD PHE 60 - HN LEU 80 11.86 +/- 0.30 0.060% * 0.2899% (0.54 0.02 0.02) = 0.000% QD PHE 60 - HN ALA 34 13.73 +/- 0.36 0.024% * 0.3264% (0.60 0.02 0.02) = 0.000% HN LYS+ 81 - HN ALA 34 17.54 +/- 0.41 0.006% * 0.5354% (0.99 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1302 (3.85, 8.08, 121.56 ppm): 14 chemical-shift based assignments, quality = 0.465, support = 1.14, residual support = 4.95: HA GLN 30 - HN ALA 34 3.83 +/- 0.30 47.616% * 44.8493% (0.60 0.79 0.43) = 50.737% kept HB THR 39 - HN ALA 34 3.86 +/- 0.07 45.391% * 45.5915% (0.32 1.50 9.62) = 49.166% kept HB3 SER 82 - HN LEU 80 6.82 +/- 0.57 1.726% * 1.3892% (0.74 0.02 0.28) = 0.057% HB3 SER 37 - HN ALA 34 5.71 +/- 0.60 5.154% * 0.3080% (0.16 0.02 0.02) = 0.038% HB3 SER 82 - HN ALA 34 14.52 +/- 0.70 0.017% * 1.5640% (0.83 0.02 0.02) = 0.001% HA ILE 89 - HN LEU 80 11.65 +/- 0.59 0.062% * 0.2735% (0.15 0.02 0.02) = 0.000% HA GLN 30 - HN LEU 80 14.62 +/- 0.33 0.016% * 1.0088% (0.54 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 80 17.47 +/- 0.99 0.006% * 1.2077% (0.64 0.02 0.02) = 0.000% HB THR 39 - HN LEU 80 17.79 +/- 0.36 0.005% * 0.5399% (0.29 0.02 0.02) = 0.000% QB SER 13 - HN ALA 34 19.39 +/- 1.57 0.003% * 0.7027% (0.37 0.02 0.02) = 0.000% QB SER 13 - HN LEU 80 24.03 +/- 2.25 0.001% * 0.6242% (0.33 0.02 0.02) = 0.000% HA ILE 89 - HN ALA 34 21.09 +/- 0.26 0.002% * 0.3080% (0.16 0.02 0.02) = 0.000% HB3 SER 37 - HN LEU 80 21.53 +/- 0.49 0.001% * 0.2735% (0.15 0.02 0.02) = 0.000% HD3 PRO 52 - HN ALA 34 30.11 +/- 0.71 0.000% * 1.3597% (0.72 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 1303 (3.60, 8.08, 121.56 ppm): 2 chemical-shift based assignments, quality = 0.543, support = 1.17, residual support = 3.41: HA LEU 31 - HN ALA 34 3.50 +/- 0.09 99.974% * 98.4988% (0.54 1.17 3.41) = 100.000% kept HA LEU 31 - HN LEU 80 13.97 +/- 0.50 0.026% * 1.5012% (0.48 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1304 (4.85, 8.08, 121.56 ppm): 4 chemical-shift based assignments, quality = 0.145, support = 2.76, residual support = 1.42: HA ASP- 78 - HN LEU 80 5.25 +/- 0.11 90.198% * 95.3864% (0.15 2.76 1.42) = 99.795% kept HA PHE 45 - HN LEU 80 7.64 +/- 0.32 9.728% * 1.8044% (0.38 0.02 0.02) = 0.204% HA PHE 45 - HN ALA 34 18.00 +/- 0.27 0.056% * 2.0314% (0.43 0.02 0.02) = 0.001% HA ASP- 78 - HN ALA 34 21.83 +/- 0.38 0.018% * 0.7778% (0.16 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 20 structures by 0.90 A, eliminated. Peak unassigned. Peak 1305 (2.91, 8.08, 121.56 ppm): 8 chemical-shift based assignments, quality = 0.591, support = 2.83, residual support = 6.26: HB2 ASP- 76 - HN LEU 80 3.42 +/- 0.44 82.098% * 30.0542% (0.59 2.62 3.75) = 80.816% kept HB2 ASP- 78 - HN LEU 80 5.22 +/- 0.32 7.628% * 45.7314% (0.84 2.78 1.42) = 11.426% kept QE LYS+ 33 - HN ALA 34 5.08 +/- 0.40 10.232% * 23.1476% (0.23 5.06 39.52) = 7.757% kept HB2 ASN 69 - HN ALA 34 13.46 +/- 0.71 0.027% * 0.1887% (0.48 0.02 0.02) = 0.000% HB2 ASP- 76 - HN ALA 34 17.13 +/- 0.65 0.007% * 0.2586% (0.66 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ALA 34 21.31 +/- 0.49 0.002% * 0.3707% (0.95 0.02 0.02) = 0.000% QE LYS+ 33 - HN LEU 80 17.13 +/- 0.99 0.007% * 0.0812% (0.21 0.02 0.02) = 0.000% HB2 ASN 69 - HN LEU 80 24.76 +/- 0.43 0.001% * 0.1676% (0.43 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 1306 (2.33, 8.08, 121.56 ppm): 6 chemical-shift based assignments, quality = 0.175, support = 4.82, residual support = 39.5: HB2 GLU- 79 - HN LEU 80 3.76 +/- 0.07 99.797% * 92.6297% (0.17 4.82 39.50) = 99.996% kept HG3 GLU- 25 - HN LEU 80 11.12 +/- 0.47 0.157% * 1.8548% (0.84 0.02 0.02) = 0.003% HG3 GLU- 25 - HN ALA 34 15.33 +/- 0.25 0.022% * 2.0882% (0.95 0.02 0.02) = 0.000% HG2 PRO 52 - HN LEU 80 16.68 +/- 1.56 0.016% * 1.4089% (0.64 0.02 0.02) = 0.000% HB2 GLU- 79 - HN ALA 34 18.37 +/- 0.80 0.008% * 0.4323% (0.20 0.02 0.02) = 0.000% HG2 PRO 52 - HN ALA 34 28.38 +/- 1.44 0.001% * 1.5861% (0.72 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.01 A, kept. Peak 1307 (2.14, 8.08, 121.56 ppm): 8 chemical-shift based assignments, quality = 0.642, support = 5.05, residual support = 39.5: HB3 GLU- 79 - HN LEU 80 2.54 +/- 0.08 98.972% * 98.4169% (0.64 5.05 39.50) = 99.997% kept QB GLU- 36 - HN ALA 34 5.69 +/- 0.18 0.807% * 0.3667% (0.60 0.02 0.02) = 0.003% HG3 GLU- 100 - HN ALA 34 8.13 +/- 0.82 0.121% * 0.1196% (0.20 0.02 0.02) = 0.000% HB3 GLU- 29 - HN ALA 34 8.19 +/- 0.42 0.093% * 0.1196% (0.20 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ALA 34 17.02 +/- 0.64 0.001% * 0.4390% (0.72 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LEU 80 13.76 +/- 0.52 0.004% * 0.1063% (0.17 0.02 0.02) = 0.000% QB GLU- 36 - HN LEU 80 20.06 +/- 0.45 0.000% * 0.3257% (0.54 0.02 0.02) = 0.000% HG3 GLU- 100 - HN LEU 80 21.02 +/- 0.74 0.000% * 0.1063% (0.17 0.02 0.02) = 0.000% Distance limit 4.03 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 = 0.482, support = 0.284, residual support = 0.284: QG1 VAL 75 - HN LEU 80 4.79 +/- 0.75 99.377% * 76.4319% (0.48 0.28 0.28) = 99.943% kept QG1 VAL 75 - HN ALA 34 12.68 +/- 0.54 0.396% * 6.0614% (0.54 0.02 0.02) = 0.032% QD1 LEU 115 - HN LEU 80 14.56 +/- 0.76 0.183% * 8.2353% (0.74 0.02 0.02) = 0.020% QD1 LEU 115 - HN ALA 34 18.42 +/- 0.73 0.044% * 9.2714% (0.83 0.02 0.02) = 0.005% Distance limit 4.95 A violated in 6 structures by 0.27 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1309 (0.57, 8.08, 121.56 ppm): 10 chemical-shift based assignments, quality = 0.145, support = 6.56, residual support = 76.7: QD2 LEU 80 - HN LEU 80 3.22 +/- 0.83 93.351% * 91.3577% (0.15 6.56 76.73) = 99.904% kept QD1 LEU 73 - HN ALA 34 5.78 +/- 0.28 6.033% * 1.2711% (0.66 0.02 0.02) = 0.090% QD1 LEU 73 - HN LEU 80 9.02 +/- 0.29 0.362% * 1.1290% (0.59 0.02 0.02) = 0.005% QD2 LEU 80 - HN ALA 34 10.53 +/- 0.43 0.189% * 0.3134% (0.16 0.02 0.02) = 0.001% QD2 LEU 63 - HN ALA 34 16.39 +/- 0.53 0.011% * 1.4916% (0.78 0.02 0.02) = 0.000% QD1 LEU 63 - HN ALA 34 16.62 +/- 0.67 0.010% * 1.2711% (0.66 0.02 0.02) = 0.000% QD1 LEU 63 - HN LEU 80 17.14 +/- 0.56 0.007% * 1.1290% (0.59 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 80 14.39 +/- 0.62 0.022% * 0.3350% (0.17 0.02 0.02) = 0.000% QD2 LEU 63 - HN LEU 80 18.63 +/- 0.40 0.005% * 1.3249% (0.69 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 34 16.89 +/- 0.77 0.009% * 0.3771% (0.20 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.01 A, kept. Peak 1310 (0.82, 8.08, 121.56 ppm): 4 chemical-shift based assignments, quality = 0.955, support = 0.0195, residual support = 0.0195: QD2 LEU 123 - HN ALA 34 14.63 +/- 0.82 76.723% * 45.4470% (0.99 0.02 0.02) = 86.991% kept QD2 LEU 123 - HN LEU 80 20.39 +/- 1.06 10.619% * 40.3679% (0.88 0.02 0.02) = 10.695% kept HG3 LYS+ 121 - HN ALA 34 20.70 +/- 0.45 9.890% * 7.5123% (0.16 0.02 0.02) = 1.854% HG3 LYS+ 121 - HN LEU 80 25.56 +/- 0.46 2.768% * 6.6728% (0.15 0.02 0.02) = 0.461% Distance limit 4.78 A violated in 20 structures by 9.54 A, eliminated. Peak unassigned. Peak 1311 (1.87, 8.09, 121.65 ppm): 20 chemical-shift based assignments, quality = 0.578, support = 5.58, residual support = 39.5: QB LYS+ 33 - HN ALA 34 2.71 +/- 0.18 97.962% * 93.8485% (0.58 5.58 39.52) = 99.989% kept QB LYS+ 81 - HN LEU 80 5.34 +/- 0.33 1.902% * 0.5112% (0.88 0.02 21.42) = 0.011% HB3 LYS+ 38 - HN ALA 34 8.69 +/- 0.18 0.096% * 0.1237% (0.21 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 80 12.53 +/- 1.81 0.017% * 0.4911% (0.84 0.02 0.02) = 0.000% QB LYS+ 106 - HN LEU 80 15.60 +/- 0.51 0.003% * 0.5137% (0.88 0.02 0.02) = 0.000% QB LYS+ 33 - HN LEU 80 15.80 +/- 0.43 0.003% * 0.4534% (0.78 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 34 14.80 +/- 0.46 0.004% * 0.2312% (0.40 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ALA 34 15.86 +/- 0.55 0.003% * 0.2768% (0.48 0.02 0.02) = 0.000% QB LYS+ 106 - HN ALA 34 16.81 +/- 0.39 0.002% * 0.3812% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HN ALA 34 17.45 +/- 0.40 0.001% * 0.3793% (0.65 0.02 0.02) = 0.000% HB ILE 103 - HN LEU 80 17.04 +/- 0.90 0.002% * 0.3116% (0.54 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 34 16.51 +/- 0.70 0.002% * 0.2081% (0.36 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 80 18.58 +/- 1.23 0.001% * 0.3427% (0.59 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 80 18.86 +/- 0.55 0.001% * 0.2805% (0.48 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LEU 80 19.78 +/- 0.61 0.001% * 0.3730% (0.64 0.02 0.02) = 0.000% HB3 GLN 90 - HN ALA 34 24.20 +/- 1.06 0.000% * 0.3644% (0.63 0.02 0.02) = 0.000% HG3 PRO 68 - HN LEU 80 25.16 +/- 0.76 0.000% * 0.2805% (0.48 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LEU 80 23.97 +/- 0.39 0.000% * 0.1668% (0.29 0.02 0.02) = 0.000% HB ILE 56 - HN ALA 34 26.13 +/- 0.44 0.000% * 0.2081% (0.36 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ALA 34 28.86 +/- 1.07 0.000% * 0.2542% (0.44 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 1312 (1.29, 8.09, 121.65 ppm): 4 chemical-shift based assignments, quality = 0.474, support = 0.294, residual support = 0.21: QG2 THR 77 - HN LEU 80 5.12 +/- 0.20 6.631% * 91.8460% (0.54 0.41 0.29) = 70.172% kept QG2 THR 23 - HN LEU 80 3.16 +/- 0.42 93.341% * 2.7726% (0.33 0.02 0.02) = 29.820% kept QG2 THR 23 - HN ALA 34 13.06 +/- 0.20 0.022% * 2.0571% (0.25 0.02 0.02) = 0.005% QG2 THR 77 - HN ALA 34 16.03 +/- 0.34 0.007% * 3.3243% (0.40 0.02 0.02) = 0.003% Distance limit 3.27 A violated in 4 structures by 0.09 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1313 (1.43, 8.09, 121.65 ppm): 16 chemical-shift based assignments, quality = 0.535, support = 5.56, residual support = 76.7: HG LEU 80 - HN LEU 80 3.40 +/- 0.29 99.270% * 94.9090% (0.54 5.56 76.73) = 99.998% kept HG LEU 73 - HN ALA 34 8.80 +/- 0.63 0.419% * 0.2788% (0.44 0.02 0.02) = 0.001% HG LEU 73 - HN LEU 80 10.96 +/- 1.39 0.140% * 0.3757% (0.59 0.02 0.02) = 0.001% QB ALA 61 - HN LEU 80 13.56 +/- 0.33 0.027% * 0.4971% (0.78 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 34 12.93 +/- 1.27 0.046% * 0.2034% (0.32 0.02 0.02) = 0.000% HB3 LEU 67 - HN ALA 34 14.59 +/- 0.66 0.018% * 0.4159% (0.65 0.02 0.02) = 0.000% HG LEU 80 - HN ALA 34 13.83 +/- 0.35 0.026% * 0.2535% (0.40 0.02 0.02) = 0.000% HG12 ILE 19 - HN LEU 80 15.15 +/- 0.57 0.014% * 0.2420% (0.38 0.02 0.02) = 0.000% QB ALA 61 - HN ALA 34 16.51 +/- 0.42 0.009% * 0.3688% (0.58 0.02 0.02) = 0.000% HG12 ILE 19 - HN ALA 34 15.33 +/- 0.59 0.014% * 0.1795% (0.28 0.02 0.02) = 0.000% QB ALA 110 - HN LEU 80 16.91 +/- 0.77 0.007% * 0.3076% (0.48 0.02 0.02) = 0.000% HB3 LEU 67 - HN LEU 80 20.93 +/- 0.70 0.002% * 0.5605% (0.88 0.02 0.02) = 0.000% QG LYS+ 66 - HN ALA 34 20.24 +/- 0.60 0.003% * 0.3858% (0.60 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 80 19.64 +/- 1.11 0.003% * 0.2742% (0.43 0.02 0.02) = 0.000% QG LYS+ 66 - HN LEU 80 22.90 +/- 0.72 0.001% * 0.5200% (0.81 0.02 0.02) = 0.000% QB ALA 110 - HN ALA 34 23.48 +/- 0.48 0.001% * 0.2282% (0.36 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.01 A, kept. Peak 1314 (0.76, 8.09, 121.65 ppm): 12 chemical-shift based assignments, quality = 0.628, support = 0.758, residual support = 6.11: QG1 VAL 41 - HN ALA 34 4.61 +/- 0.16 74.127% * 61.3309% (0.65 0.75 6.28) = 94.286% kept HG LEU 31 - HN ALA 34 6.53 +/- 0.12 9.283% * 28.5147% (0.25 0.92 3.41) = 5.490% kept QD2 LEU 73 - HN ALA 34 6.68 +/- 0.58 9.137% * 0.3253% (0.13 0.02 0.02) = 0.062% QG1 VAL 43 - HN LEU 80 9.13 +/- 0.51 1.376% * 1.8505% (0.74 0.02 0.02) = 0.053% QG2 THR 46 - HN LEU 80 8.11 +/- 0.91 3.314% * 0.7193% (0.29 0.02 0.02) = 0.049% QG1 VAL 43 - HN ALA 34 9.62 +/- 1.02 1.032% * 1.3729% (0.55 0.02 0.02) = 0.029% QG1 VAL 41 - HN LEU 80 12.61 +/- 0.42 0.184% * 2.2044% (0.88 0.02 0.02) = 0.008% HG LEU 31 - HN LEU 80 10.91 +/- 0.51 0.448% * 0.8315% (0.33 0.02 0.02) = 0.008% QD2 LEU 73 - HN LEU 80 10.17 +/- 0.63 0.717% * 0.4384% (0.17 0.02 0.02) = 0.007% QG2 VAL 18 - HN LEU 80 12.04 +/- 0.75 0.256% * 1.0784% (0.43 0.02 0.02) = 0.006% QG2 VAL 18 - HN ALA 34 14.03 +/- 0.61 0.098% * 0.8001% (0.32 0.02 0.02) = 0.002% QG2 THR 46 - HN ALA 34 17.40 +/- 0.45 0.026% * 0.5336% (0.21 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 1315 (0.59, 8.09, 121.65 ppm): 12 chemical-shift based assignments, quality = 0.691, support = 6.56, residual support = 76.7: QD2 LEU 80 - HN LEU 80 3.22 +/- 0.83 93.224% * 97.5683% (0.69 6.56 76.73) = 99.980% kept QD1 LEU 73 - HN ALA 34 5.78 +/- 0.28 6.014% * 0.2694% (0.63 0.02 0.02) = 0.018% QD1 LEU 73 - HN LEU 80 9.02 +/- 0.29 0.361% * 0.3632% (0.84 0.02 0.02) = 0.001% QD2 LEU 80 - HN ALA 34 10.53 +/- 0.43 0.189% * 0.2206% (0.51 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 34 10.64 +/- 0.43 0.144% * 0.1211% (0.28 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 80 14.39 +/- 0.62 0.022% * 0.3173% (0.74 0.02 0.02) = 0.000% QD1 LEU 63 - HN LEU 80 17.14 +/- 0.56 0.007% * 0.3632% (0.84 0.02 0.02) = 0.000% QD1 LEU 63 - HN ALA 34 16.62 +/- 0.67 0.010% * 0.2694% (0.63 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 34 16.89 +/- 0.77 0.009% * 0.2354% (0.55 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 80 18.18 +/- 0.57 0.005% * 0.1632% (0.38 0.02 0.02) = 0.000% QD2 LEU 63 - HN ALA 34 16.39 +/- 0.53 0.011% * 0.0464% (0.11 0.02 0.02) = 0.000% QD2 LEU 63 - HN LEU 80 18.63 +/- 0.40 0.005% * 0.0625% (0.15 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 1316 (0.46, 8.09, 121.65 ppm): 2 chemical-shift based assignments, quality = 0.175, support = 0.284, residual support = 0.284: QG1 VAL 75 - HN LEU 80 4.79 +/- 0.75 99.603% * 95.0334% (0.17 0.28 0.28) = 99.979% kept QG1 VAL 75 - HN ALA 34 12.68 +/- 0.54 0.397% * 4.9666% (0.13 0.02 0.02) = 0.021% Distance limit 4.75 A violated in 9 structures by 0.36 A, eliminated. Peak unassigned. Peak 1317 (4.12, 8.09, 121.65 ppm): 14 chemical-shift based assignments, quality = 0.397, support = 3.48, residual support = 21.6: O HA ALA 34 - HN ALA 34 2.75 +/- 0.01 99.719% * 92.3819% (0.40 3.48 21.58) = 99.998% kept HA ASN 28 - HN ALA 34 8.32 +/- 0.17 0.133% * 0.7721% (0.58 0.02 0.02) = 0.001% HA ASN 28 - HN LEU 80 10.72 +/- 0.53 0.030% * 1.0406% (0.78 0.02 1.60) = 0.000% HA1 GLY 101 - HN ALA 34 9.98 +/- 1.84 0.110% * 0.2840% (0.21 0.02 0.02) = 0.000% HA ARG+ 54 - HN LEU 80 17.88 +/- 0.59 0.001% * 0.7865% (0.59 0.02 0.02) = 0.000% HA LEU 115 - HN LEU 80 19.49 +/- 0.38 0.001% * 0.9849% (0.74 0.02 0.02) = 0.000% HA ALA 34 - HN LEU 80 18.49 +/- 0.37 0.001% * 0.7152% (0.54 0.02 0.02) = 0.000% HA ALA 124 - HN ALA 34 17.38 +/- 0.92 0.002% * 0.4258% (0.32 0.02 0.02) = 0.000% HA1 GLY 101 - HN LEU 80 19.45 +/- 2.55 0.001% * 0.3828% (0.29 0.02 0.02) = 0.000% HA LEU 115 - HN ALA 34 21.35 +/- 0.26 0.000% * 0.7307% (0.55 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 34 27.19 +/- 0.61 0.000% * 0.5835% (0.44 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 80 27.60 +/- 0.72 0.000% * 0.5740% (0.43 0.02 0.02) = 0.000% HA GLU- 114 - HN LEU 80 24.23 +/- 0.40 0.000% * 0.1939% (0.15 0.02 0.02) = 0.000% HA GLU- 114 - HN ALA 34 25.09 +/- 0.29 0.000% * 0.1439% (0.11 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 1318 (3.60, 8.09, 121.65 ppm): 2 chemical-shift based assignments, quality = 0.358, support = 1.17, residual support = 3.41: HA LEU 31 - HN ALA 34 3.50 +/- 0.09 99.974% * 97.7396% (0.36 1.17 3.41) = 99.999% kept HA LEU 31 - HN LEU 80 13.97 +/- 0.50 0.026% * 2.2604% (0.48 0.02 0.02) = 0.001% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1319 (2.91, 8.09, 121.65 ppm): 12 chemical-shift based assignments, quality = 0.402, support = 3.11, residual support = 10.1: HB2 ASP- 76 - HN LEU 80 3.42 +/- 0.44 81.899% * 15.1324% (0.29 2.62 3.75) = 62.855% kept QE LYS+ 33 - HN ALA 34 5.08 +/- 0.40 10.198% * 36.5508% (0.36 5.06 39.52) = 18.904% kept HB2 ASP- 78 - HN LEU 80 5.22 +/- 0.32 7.603% * 47.3053% (0.84 2.78 1.42) = 18.240% kept HB2 ASN 28 - HN ALA 34 9.98 +/- 0.25 0.152% * 0.0992% (0.25 0.02 0.02) = 0.001% HB2 ASN 28 - HN LEU 80 10.97 +/- 0.52 0.100% * 0.1337% (0.33 0.02 1.60) = 0.001% HB2 ASN 69 - HN ALA 34 13.46 +/- 0.71 0.027% * 0.0523% (0.13 0.02 0.02) = 0.000% QE LYS+ 33 - HN LEU 80 17.13 +/- 0.99 0.007% * 0.1945% (0.48 0.02 0.02) = 0.000% HB2 ASP- 76 - HN ALA 34 17.13 +/- 0.65 0.007% * 0.0858% (0.21 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ALA 34 21.31 +/- 0.49 0.002% * 0.2527% (0.63 0.02 0.02) = 0.000% QE LYS+ 65 - HN LEU 80 18.67 +/- 0.82 0.004% * 0.0705% (0.17 0.02 0.02) = 0.000% QE LYS+ 65 - HN ALA 34 19.21 +/- 1.13 0.003% * 0.0523% (0.13 0.02 0.02) = 0.000% HB2 ASN 69 - HN LEU 80 24.76 +/- 0.43 0.001% * 0.0705% (0.17 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1320 (2.33, 8.09, 121.65 ppm): 6 chemical-shift based assignments, quality = 0.175, support = 4.82, residual support = 39.5: HB2 GLU- 79 - HN LEU 80 3.76 +/- 0.07 99.797% * 93.9453% (0.17 4.82 39.50) = 99.996% kept HG3 GLU- 25 - HN LEU 80 11.12 +/- 0.47 0.157% * 1.8812% (0.84 0.02 0.02) = 0.003% HG3 GLU- 25 - HN ALA 34 15.33 +/- 0.25 0.022% * 1.3957% (0.63 0.02 0.02) = 0.000% HG2 PRO 52 - HN LEU 80 16.68 +/- 1.56 0.016% * 1.4289% (0.64 0.02 0.02) = 0.000% HB2 GLU- 79 - HN ALA 34 18.37 +/- 0.80 0.008% * 0.2889% (0.13 0.02 0.02) = 0.000% HG2 PRO 52 - HN ALA 34 28.38 +/- 1.44 0.001% * 1.0601% (0.48 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.05 A, kept. Peak 1321 (4.01, 8.09, 121.65 ppm): 14 chemical-shift based assignments, quality = 0.655, support = 6.68, residual support = 39.5: O HA LYS+ 33 - HN ALA 34 3.62 +/- 0.01 95.594% * 96.7017% (0.65 6.68 39.52) = 99.987% kept HB2 SER 82 - HN LEU 80 7.49 +/- 1.03 1.849% * 0.3055% (0.69 0.02 0.28) = 0.006% HA GLU- 29 - HN ALA 34 6.95 +/- 0.33 1.999% * 0.2674% (0.60 0.02 0.02) = 0.006% HA VAL 70 - HN ALA 34 10.24 +/- 0.71 0.208% * 0.2103% (0.48 0.02 0.02) = 0.000% HA SER 48 - HN LEU 80 10.14 +/- 0.97 0.242% * 0.0920% (0.21 0.02 0.02) = 0.000% HA VAL 18 - HN LEU 80 13.95 +/- 0.40 0.030% * 0.3445% (0.78 0.02 0.02) = 0.000% HA GLU- 29 - HN LEU 80 14.66 +/- 0.47 0.022% * 0.3604% (0.81 0.02 0.02) = 0.000% HA VAL 18 - HN ALA 34 14.38 +/- 0.55 0.025% * 0.2556% (0.58 0.02 0.02) = 0.000% HB2 SER 82 - HN ALA 34 15.24 +/- 1.02 0.019% * 0.2267% (0.51 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 80 19.25 +/- 0.39 0.004% * 0.3904% (0.88 0.02 0.02) = 0.000% HA VAL 70 - HN LEU 80 20.79 +/- 0.35 0.003% * 0.2835% (0.64 0.02 0.02) = 0.000% HA GLN 116 - HN LEU 80 21.21 +/- 0.46 0.002% * 0.2835% (0.64 0.02 0.02) = 0.000% HA GLN 116 - HN ALA 34 20.80 +/- 0.43 0.003% * 0.2103% (0.48 0.02 0.02) = 0.000% HA SER 48 - HN ALA 34 25.46 +/- 0.87 0.001% * 0.0683% (0.15 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 1322 (8.28, 8.08, 121.56 ppm): 4 chemical-shift based assignments, quality = 0.31, support = 0.0193, residual support = 0.0193: HN GLU- 29 - HN ALA 34 8.00 +/- 0.26 89.769% * 21.1897% (0.32 0.02 0.02) = 89.665% kept HN GLU- 29 - HN LEU 80 12.12 +/- 0.45 7.803% * 18.8215% (0.29 0.02 0.02) = 6.923% kept HN VAL 18 - HN LEU 80 16.21 +/- 0.56 1.332% * 28.2191% (0.43 0.02 0.02) = 1.771% HN VAL 18 - HN ALA 34 16.78 +/- 0.53 1.096% * 31.7697% (0.48 0.02 0.02) = 1.641% Distance limit 4.08 A violated in 20 structures by 3.81 A, eliminated. Peak unassigned. Peak 1323 (8.28, 8.09, 121.65 ppm): 4 chemical-shift based assignments, quality = 0.182, support = 0.02, residual support = 0.02: HN GLU- 29 - HN ALA 34 8.00 +/- 0.26 89.769% * 11.9212% (0.15 0.02 0.02) = 83.333% kept HN GLU- 29 - HN LEU 80 12.12 +/- 0.45 7.803% * 16.0680% (0.21 0.02 0.02) = 9.764% kept HN VAL 18 - HN LEU 80 16.21 +/- 0.56 1.332% * 41.3399% (0.54 0.02 0.02) = 4.287% kept HN VAL 18 - HN ALA 34 16.78 +/- 0.53 1.096% * 30.6709% (0.40 0.02 0.02) = 2.617% kept Distance limit 4.03 A violated in 20 structures by 3.83 A, eliminated. Peak unassigned. Peak 1325 (8.38, 8.09, 121.65 ppm): 4 chemical-shift based assignments, quality = 0.281, support = 3.92, residual support = 18.3: T HN ASN 35 - HN ALA 34 2.72 +/- 0.02 99.998% * 96.6533% (0.28 3.92 18.28) = 100.000% kept T HN ASN 35 - HN LEU 80 18.27 +/- 0.48 0.001% * 0.6647% (0.38 0.02 0.02) = 0.000% HN ALA 12 - HN ALA 34 22.41 +/- 2.73 0.000% * 1.1423% (0.65 0.02 0.02) = 0.000% HN ALA 12 - HN LEU 80 27.48 +/- 3.47 0.000% * 1.5397% (0.88 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1326 (7.29, 8.09, 121.65 ppm): 6 chemical-shift based assignments, quality = 0.865, support = 4.16, residual support = 21.4: HN LYS+ 81 - HN LEU 80 3.29 +/- 0.44 99.906% * 98.8711% (0.87 4.16 21.42) = 100.000% kept QD PHE 60 - HN LEU 80 11.86 +/- 0.30 0.060% * 0.3798% (0.69 0.02 0.02) = 0.000% QD PHE 60 - HN ALA 34 13.73 +/- 0.36 0.024% * 0.2818% (0.51 0.02 0.02) = 0.000% HN LYS+ 81 - HN ALA 34 17.54 +/- 0.41 0.006% * 0.3529% (0.64 0.02 0.02) = 0.000% HN LYS+ 66 - HN ALA 34 19.40 +/- 0.57 0.003% * 0.0487% (0.09 0.02 0.02) = 0.000% HN LYS+ 66 - HN LEU 80 22.17 +/- 0.31 0.001% * 0.0657% (0.12 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peaks: selected : 1103 with diagonal assignment : 129 without assignment possibility : 9 with one assignment possibility : 92 with multiple assignment possibilities : 873 with given assignment possibilities : 0 with unique volume contribution : 751 with multiple volume contributions : 214 eliminated by violation filter : 153 Peaks: selected : 1103 without assignment : 184 with assignment : 919 with unique assignment : 799 with multiple assignment : 120 with reference assignment : 129 with identical reference assignment : 114 with compatible reference assignment : 15 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 790 Atoms with eliminated volume contribution > 2.5: HN GLN 17 2.6 HN GLU- 29 2.9 HN ALA 34 2.6 HA GLU- 36 3.0 HN SER 37 2.5 HN VAL 43 3.0 HN ASP- 44 5.0 HA PHE 45 4.0 HN THR 46 5.9 HN ILE 56 4.5 HN ALA 57 4.0 HN ALA 61 2.8 HN ASP- 62 4.2 HN ASN 69 3.0 HN LEU 73 4.4 HN LYS+ 74 4.0 HN VAL 75 3.0 QG1 VAL 75 3.0 HN THR 77 3.0 HN LEU 80 4.3 HA MET 92 3.4 HN THR 94 3.0 HN MET 96 3.0 HN LYS+ 102 6.9 HN GLN 116 2.8 HN SER 117 4.0 HN ILE 119 3.8 HN HIS 122 3.0 Peak 1 (4.29, 4.29, 56.56 ppm): 1 diagonal assignment: * HA MET 11 - HA MET 11 (1.00) kept Peak 4 (2.08, 4.29, 56.56 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.11, residual support = 51.5: * O T HG2 MET 11 - HA MET 11 3.39 +/- 0.44 99.287% * 98.6047% (1.00 4.11 51.52) = 99.997% kept T HB2 GLU- 14 - HA MET 11 9.22 +/- 1.54 0.712% * 0.4776% (1.00 0.02 0.02) = 0.003% HG2 PRO 58 - HA MET 11 27.85 +/- 3.33 0.001% * 0.4589% (0.96 0.02 0.02) = 0.000% HG3 PRO 52 - HA MET 11 36.87 +/- 4.28 0.000% * 0.4589% (0.96 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 5 (1.92, 4.29, 56.56 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 51.5: * O T HG3 MET 11 - HA MET 11 3.28 +/- 0.79 98.968% * 99.2671% (1.00 4.00 51.52) = 99.995% kept T HB3 GLU- 14 - HA MET 11 9.40 +/- 1.81 1.030% * 0.4380% (0.88 0.02 0.02) = 0.005% HB3 PRO 58 - HA MET 11 25.66 +/- 3.28 0.001% * 0.0816% (0.16 0.02 0.02) = 0.000% HB3 MET 96 - HA MET 11 31.30 +/- 3.67 0.000% * 0.2132% (0.43 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 6 (4.29, 2.08, 30.22 ppm): 18 chemical-shift based assignments, quality = 0.949, support = 4.03, residual support = 48.9: * O T HA MET 11 - HG2 MET 11 3.39 +/- 0.44 68.857% * 83.1416% (1.00 4.11 51.52) = 93.374% kept HA ALA 12 - HG2 MET 11 4.59 +/- 1.24 28.567% * 14.2169% (0.24 2.98 12.31) = 6.624% kept HA ALA 12 - HB2 GLU- 14 6.71 +/- 1.11 2.175% * 0.0356% (0.09 0.02 0.02) = 0.001% T HA MET 11 - HB2 GLU- 14 9.22 +/- 1.54 0.390% * 0.1511% (0.37 0.02 0.02) = 0.001% HA ASP- 44 - HB2 GLU- 14 21.84 +/- 2.16 0.001% * 0.1504% (0.37 0.02 0.02) = 0.000% HA THR 39 - HB2 GLU- 14 17.63 +/- 1.84 0.006% * 0.0299% (0.07 0.02 0.02) = 0.000% HA ASP- 44 - HG2 MET 11 29.19 +/- 3.67 0.000% * 0.4027% (1.00 0.02 0.02) = 0.000% HA THR 39 - HG2 MET 11 22.98 +/- 2.70 0.001% * 0.0801% (0.20 0.02 0.02) = 0.000% HB THR 77 - HB2 GLU- 14 26.46 +/- 2.37 0.000% * 0.1445% (0.36 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLU- 14 26.26 +/- 2.09 0.000% * 0.1262% (0.31 0.02 0.02) = 0.000% HB THR 77 - HG2 MET 11 32.60 +/- 4.68 0.000% * 0.3869% (0.96 0.02 0.02) = 0.000% HA ILE 103 - HG2 MET 11 32.87 +/- 3.16 0.000% * 0.3381% (0.84 0.02 0.02) = 0.000% HA GLU- 79 - HG2 MET 11 30.54 +/- 4.73 0.000% * 0.1125% (0.28 0.02 0.02) = 0.000% HA GLU- 79 - HB2 GLU- 14 25.82 +/- 2.52 0.000% * 0.0420% (0.10 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 14 31.81 +/- 2.47 0.000% * 0.1445% (0.36 0.02 0.02) = 0.000% HA SER 85 - HG2 MET 11 37.54 +/- 4.39 0.000% * 0.3869% (0.96 0.02 0.02) = 0.000% HA ASP- 86 - HB2 GLU- 14 31.06 +/- 2.41 0.000% * 0.0299% (0.07 0.02 0.02) = 0.000% HA ASP- 86 - HG2 MET 11 36.57 +/- 3.88 0.000% * 0.0801% (0.20 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 7 (2.29, 2.08, 30.22 ppm): 10 chemical-shift based assignments, quality = 0.915, support = 3.39, residual support = 50.6: * O T QB MET 11 - HG2 MET 11 2.41 +/- 0.14 47.256% * 90.2824% (1.00 3.42 51.52) = 90.491% kept O T QG GLU- 14 - HB2 GLU- 14 2.37 +/- 0.14 51.866% * 8.6413% (0.10 3.15 41.41) = 9.506% kept T QB MET 11 - HB2 GLU- 14 8.29 +/- 1.69 0.347% * 0.1973% (0.37 0.02 0.02) = 0.001% T QG GLU- 14 - HG2 MET 11 9.15 +/- 2.18 0.205% * 0.1469% (0.28 0.02 0.02) = 0.001% T QG GLU- 15 - HB2 GLU- 14 5.90 +/- 0.64 0.291% * 0.0960% (0.18 0.02 0.50) = 0.001% T QG GLU- 15 - HG2 MET 11 11.06 +/- 1.90 0.018% * 0.2571% (0.49 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 GLU- 14 11.05 +/- 1.85 0.016% * 0.0390% (0.07 0.02 0.02) = 0.000% HB3 PHE 72 - HG2 MET 11 18.62 +/- 2.78 0.001% * 0.1045% (0.20 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 GLU- 14 19.52 +/- 2.17 0.000% * 0.0640% (0.12 0.02 0.02) = 0.000% HB2 ASP- 44 - HG2 MET 11 27.06 +/- 3.47 0.000% * 0.1715% (0.32 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 9 (2.08, 2.08, 30.22 ppm): 2 diagonal assignments: * HG2 MET 11 - HG2 MET 11 (1.00) kept HB2 GLU- 14 - HB2 GLU- 14 (0.37) kept Peak 10 (1.92, 2.08, 30.22 ppm): 8 chemical-shift based assignments, quality = 0.87, support = 3.89, residual support = 49.6: * O T HG3 MET 11 - HG2 MET 11 1.75 +/- 0.00 49.640% * 79.9530% (1.00 4.11 51.52) = 80.601% kept O T HB3 GLU- 14 - HB2 GLU- 14 1.75 +/- 0.00 49.640% * 19.2406% (0.33 3.00 41.41) = 19.397% kept T HG3 MET 11 - HB2 GLU- 14 9.74 +/- 2.16 0.685% * 0.1453% (0.37 0.02 0.02) = 0.002% T HB3 GLU- 14 - HG2 MET 11 9.65 +/- 2.28 0.035% * 0.3435% (0.88 0.02 0.02) = 0.000% T HB3 PRO 58 - HB2 GLU- 14 17.99 +/- 1.68 0.000% * 0.0239% (0.06 0.02 0.02) = 0.000% T HB3 PRO 58 - HG2 MET 11 25.90 +/- 3.36 0.000% * 0.0640% (0.16 0.02 0.02) = 0.000% HB3 MET 96 - HB2 GLU- 14 25.01 +/- 2.23 0.000% * 0.0624% (0.16 0.02 0.02) = 0.000% HB3 MET 96 - HG2 MET 11 31.98 +/- 3.60 0.000% * 0.1672% (0.43 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): 18 chemical-shift based assignments, quality = 0.959, support = 3.95, residual support = 49.4: * O T HA MET 11 - HG3 MET 11 3.28 +/- 0.79 74.180% * 82.5269% (1.00 4.00 51.52) = 94.649% kept HA ALA 12 - HG3 MET 11 4.95 +/- 0.96 23.252% * 14.8784% (0.24 3.06 12.31) = 5.349% kept T HA MET 11 - HB3 GLU- 14 9.40 +/- 1.81 0.611% * 0.1367% (0.33 0.02 0.02) = 0.001% HA ALA 12 - HB3 GLU- 14 6.90 +/- 1.20 1.942% * 0.0322% (0.08 0.02 0.02) = 0.001% HA THR 39 - HB3 GLU- 14 17.11 +/- 1.87 0.008% * 0.0270% (0.07 0.02 0.02) = 0.000% HA ASP- 44 - HB3 GLU- 14 21.44 +/- 1.68 0.002% * 0.1360% (0.33 0.02 0.02) = 0.000% HA ASP- 44 - HG3 MET 11 29.39 +/- 3.92 0.000% * 0.4106% (1.00 0.02 0.02) = 0.000% HA THR 39 - HG3 MET 11 23.06 +/- 2.56 0.001% * 0.0817% (0.20 0.02 0.02) = 0.000% HB THR 77 - HG3 MET 11 32.76 +/- 4.95 0.000% * 0.3945% (0.96 0.02 0.02) = 0.000% HB THR 77 - HB3 GLU- 14 26.09 +/- 1.89 0.000% * 0.1307% (0.32 0.02 0.02) = 0.000% HA ILE 103 - HB3 GLU- 14 25.75 +/- 1.90 0.001% * 0.1142% (0.28 0.02 0.02) = 0.000% HA ILE 103 - HG3 MET 11 32.98 +/- 3.28 0.000% * 0.3447% (0.84 0.02 0.02) = 0.000% HA GLU- 79 - HG3 MET 11 30.62 +/- 5.00 0.000% * 0.1147% (0.28 0.02 0.02) = 0.000% HA SER 85 - HG3 MET 11 37.62 +/- 4.62 0.000% * 0.3945% (0.96 0.02 0.02) = 0.000% HA GLU- 79 - HB3 GLU- 14 25.44 +/- 2.16 0.001% * 0.0380% (0.09 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 14 31.34 +/- 2.12 0.000% * 0.1307% (0.32 0.02 0.02) = 0.000% HA ASP- 86 - HG3 MET 11 36.62 +/- 4.08 0.000% * 0.0817% (0.20 0.02 0.02) = 0.000% HA ASP- 86 - HB3 GLU- 14 30.55 +/- 2.07 0.000% * 0.0270% (0.07 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 12 (2.29, 1.92, 30.22 ppm): 10 chemical-shift based assignments, quality = 0.929, support = 3.3, residual support = 50.7: * O T QB MET 11 - HG3 MET 11 2.37 +/- 0.11 50.434% * 90.9587% (1.00 3.31 51.52) = 92.188% kept O T QG GLU- 14 - HB3 GLU- 14 2.38 +/- 0.13 48.771% * 7.9688% (0.09 3.15 41.41) = 7.810% kept T QG GLU- 14 - HG3 MET 11 9.43 +/- 2.36 0.247% * 0.1527% (0.28 0.02 0.02) = 0.001% T QG GLU- 15 - HB3 GLU- 14 5.62 +/- 0.79 0.397% * 0.0885% (0.16 0.02 0.50) = 0.001% T QB MET 11 - HB3 GLU- 14 8.53 +/- 1.87 0.131% * 0.1819% (0.33 0.02 0.02) = 0.000% T QG GLU- 15 - HG3 MET 11 11.32 +/- 1.94 0.009% * 0.2673% (0.49 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 GLU- 14 10.60 +/- 1.56 0.010% * 0.0360% (0.07 0.02 0.02) = 0.000% HB3 PHE 72 - HG3 MET 11 18.84 +/- 2.91 0.000% * 0.1087% (0.20 0.02 0.02) = 0.000% HB2 ASP- 44 - HB3 GLU- 14 19.13 +/- 1.59 0.000% * 0.0591% (0.11 0.02 0.02) = 0.000% HB2 ASP- 44 - HG3 MET 11 27.29 +/- 3.70 0.000% * 0.1783% (0.32 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 14 (2.08, 1.92, 30.22 ppm): 8 chemical-shift based assignments, quality = 0.87, support = 3.89, residual support = 49.6: * O T HG2 MET 11 - HG3 MET 11 1.75 +/- 0.00 49.640% * 79.3969% (1.00 4.11 51.52) = 80.598% kept O T HB2 GLU- 14 - HB3 GLU- 14 1.75 +/- 0.00 49.640% * 19.1068% (0.33 3.00 41.41) = 19.396% kept T HB2 GLU- 14 - HG3 MET 11 9.74 +/- 2.16 0.685% * 0.3846% (1.00 0.02 0.02) = 0.005% T HG2 MET 11 - HB3 GLU- 14 9.65 +/- 2.28 0.035% * 0.1280% (0.33 0.02 0.02) = 0.000% HG2 PRO 58 - HB3 GLU- 14 20.04 +/- 1.48 0.000% * 0.1224% (0.32 0.02 0.02) = 0.000% HG2 PRO 58 - HG3 MET 11 28.46 +/- 3.63 0.000% * 0.3695% (0.96 0.02 0.02) = 0.000% HG3 PRO 52 - HG3 MET 11 37.55 +/- 4.47 0.000% * 0.3695% (0.96 0.02 0.02) = 0.000% HG3 PRO 52 - HB3 GLU- 14 29.90 +/- 1.56 0.000% * 0.1224% (0.32 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 (0.29) kept Peak 16 (4.29, 2.29, 36.10 ppm): 27 chemical-shift based assignments, quality = 1.0, support = 3.36, residual support = 51.5: * O HA MET 11 - QB MET 11 2.36 +/- 0.17 95.111% * 96.2894% (1.00 3.36 51.52) = 99.993% kept HA ALA 12 - QB MET 11 4.15 +/- 0.27 4.213% * 0.1353% (0.24 0.02 12.31) = 0.006% HA MET 11 - QG GLU- 14 8.81 +/- 2.02 0.203% * 0.0915% (0.16 0.02 0.02) = 0.000% HA ALA 12 - QG GLU- 14 6.65 +/- 0.91 0.385% * 0.0216% (0.04 0.02 0.02) = 0.000% HA MET 11 - QG GLU- 15 10.72 +/- 1.75 0.017% * 0.0927% (0.16 0.02 0.02) = 0.000% HA ALA 12 - QG GLU- 15 9.02 +/- 1.40 0.056% * 0.0219% (0.04 0.02 0.02) = 0.000% HA THR 39 - QG GLU- 15 11.30 +/- 1.06 0.010% * 0.0184% (0.03 0.02 0.02) = 0.000% T HA ASP- 44 - QB MET 11 25.90 +/- 3.36 0.000% * 0.5710% (1.00 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 15 17.82 +/- 0.82 0.001% * 0.0923% (0.16 0.02 0.02) = 0.000% HB THR 77 - QB MET 11 28.92 +/- 4.23 0.000% * 0.5486% (0.96 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 14 19.30 +/- 1.68 0.000% * 0.0910% (0.16 0.02 0.02) = 0.000% HA THR 39 - QB MET 11 20.23 +/- 2.27 0.000% * 0.1136% (0.20 0.02 0.02) = 0.000% HA THR 39 - QG GLU- 14 15.51 +/- 1.80 0.002% * 0.0181% (0.03 0.02 0.02) = 0.000% HA GLU- 79 - QB MET 11 27.02 +/- 4.30 0.000% * 0.1596% (0.28 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 15 20.10 +/- 0.97 0.000% * 0.0775% (0.13 0.02 0.02) = 0.000% HA ILE 103 - QB MET 11 29.10 +/- 2.85 0.000% * 0.4793% (0.84 0.02 0.02) = 0.000% HA SER 85 - QB MET 11 33.24 +/- 3.96 0.000% * 0.5486% (0.96 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 15 22.59 +/- 1.20 0.000% * 0.0887% (0.15 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 14 23.60 +/- 2.16 0.000% * 0.0874% (0.15 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 14 23.17 +/- 1.62 0.000% * 0.0764% (0.13 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 15 26.12 +/- 1.41 0.000% * 0.0887% (0.15 0.02 0.02) = 0.000% HA GLU- 79 - QG GLU- 15 21.98 +/- 1.58 0.000% * 0.0258% (0.04 0.02 0.02) = 0.000% HA GLU- 79 - QG GLU- 14 23.20 +/- 2.36 0.000% * 0.0254% (0.04 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 14 28.33 +/- 2.12 0.000% * 0.0874% (0.15 0.02 0.02) = 0.000% HA ASP- 86 - QB MET 11 32.34 +/- 3.55 0.000% * 0.1136% (0.20 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 15 24.88 +/- 1.61 0.000% * 0.0184% (0.03 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 14 27.65 +/- 1.95 0.000% * 0.0181% (0.03 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 17 (2.29, 2.29, 36.10 ppm): 3 diagonal assignments: * QB MET 11 - QB MET 11 (1.00) kept QG GLU- 15 - QG GLU- 15 (0.08) kept QG GLU- 14 - QG GLU- 14 (0.04) kept Peak 19 (2.08, 2.29, 36.10 ppm): 12 chemical-shift based assignments, quality = 0.884, support = 3.38, residual support = 50.1: * O T HG2 MET 11 - QB MET 11 2.41 +/- 0.14 47.263% * 85.4994% (1.00 3.42 51.52) = 86.170% kept O T HB2 GLU- 14 - QG GLU- 14 2.37 +/- 0.14 51.875% * 12.4985% (0.16 3.15 41.41) = 13.826% kept T HB2 GLU- 14 - QB MET 11 8.29 +/- 1.69 0.347% * 0.4977% (1.00 0.02 0.02) = 0.004% T HB2 GLU- 14 - QG GLU- 15 5.90 +/- 0.64 0.291% * 0.0804% (0.16 0.02 0.50) = 0.000% T HG2 MET 11 - QG GLU- 14 9.15 +/- 2.18 0.205% * 0.0797% (0.16 0.02 0.02) = 0.000% T HG2 MET 11 - QG GLU- 15 11.06 +/- 1.90 0.018% * 0.0808% (0.16 0.02 0.02) = 0.000% HG2 PRO 58 - QB MET 11 25.13 +/- 3.05 0.000% * 0.4782% (0.96 0.02 0.02) = 0.000% HG2 PRO 58 - QG GLU- 14 17.75 +/- 1.25 0.000% * 0.0762% (0.15 0.02 0.02) = 0.000% HG2 PRO 58 - QG GLU- 15 18.40 +/- 0.82 0.000% * 0.0773% (0.15 0.02 0.02) = 0.000% HG3 PRO 52 - QB MET 11 33.21 +/- 3.79 0.000% * 0.4782% (0.96 0.02 0.02) = 0.000% HG3 PRO 52 - QG GLU- 14 26.72 +/- 1.73 0.000% * 0.0762% (0.15 0.02 0.02) = 0.000% HG3 PRO 52 - QG GLU- 15 26.98 +/- 0.57 0.000% * 0.0773% (0.15 0.02 0.02) = 0.000% Distance limit 2.42 A violated in 0 structures by 0.00 A, kept. Peak 20 (1.92, 2.29, 36.10 ppm): 12 chemical-shift based assignments, quality = 0.902, support = 3.29, residual support = 50.4: * O T HG3 MET 11 - QB MET 11 2.37 +/- 0.11 50.439% * 87.2091% (1.00 3.31 51.52) = 88.541% kept O T HB3 GLU- 14 - QG GLU- 14 2.38 +/- 0.13 48.775% * 11.6689% (0.14 3.15 41.41) = 11.456% kept T HB3 GLU- 14 - QB MET 11 8.53 +/- 1.87 0.131% * 0.4647% (0.88 0.02 0.02) = 0.001% T HB3 GLU- 14 - QG GLU- 15 5.62 +/- 0.79 0.397% * 0.0751% (0.14 0.02 0.50) = 0.001% T HG3 MET 11 - QG GLU- 14 9.43 +/- 2.36 0.247% * 0.0839% (0.16 0.02 0.02) = 0.000% T HG3 MET 11 - QG GLU- 15 11.32 +/- 1.94 0.009% * 0.0851% (0.16 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 14 15.78 +/- 1.27 0.001% * 0.0138% (0.03 0.02 0.02) = 0.000% HB3 PRO 58 - QB MET 11 23.16 +/- 3.01 0.000% * 0.0866% (0.16 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 15 16.56 +/- 0.83 0.000% * 0.0140% (0.03 0.02 0.02) = 0.000% HB3 MET 96 - QB MET 11 28.34 +/- 3.30 0.000% * 0.2262% (0.43 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 15 19.92 +/- 0.90 0.000% * 0.0366% (0.07 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 14 22.12 +/- 1.72 0.000% * 0.0360% (0.07 0.02 0.02) = 0.000% Distance limit 3.23 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 (0.53) kept Peak 27 (1.39, 4.31, 53.06 ppm): 10 chemical-shift based assignments, quality = 0.641, support = 2.11, residual support = 12.7: * O T QB ALA 12 - HA ALA 12 2.13 +/- 0.02 99.998% * 94.7215% (0.64 2.11 12.67) = 100.000% kept HG3 LYS+ 65 - HA ALA 12 15.61 +/- 1.67 0.001% * 0.7970% (0.57 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 12 19.47 +/- 2.67 0.000% * 0.6791% (0.48 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA ALA 12 21.17 +/- 2.71 0.000% * 0.8986% (0.64 0.02 0.02) = 0.000% HB VAL 42 - HA ALA 12 21.78 +/- 1.80 0.000% * 0.7970% (0.57 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA ALA 12 18.77 +/- 2.95 0.000% * 0.1675% (0.12 0.02 0.02) = 0.000% QB LEU 98 - HA ALA 12 25.19 +/- 1.97 0.000% * 0.4956% (0.35 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 12 29.57 +/- 1.58 0.000% * 0.4956% (0.35 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 12 34.20 +/- 2.18 0.000% * 0.6176% (0.44 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 12 33.50 +/- 1.68 0.000% * 0.3306% (0.24 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 28 (4.31, 1.39, 19.22 ppm): 4 chemical-shift based assignments, quality = 0.641, support = 2.11, residual support = 12.7: * O T HA ALA 12 - QB ALA 12 2.13 +/- 0.02 99.584% * 96.7788% (0.64 2.11 12.67) = 99.995% kept HA GLU- 14 - QB ALA 12 5.58 +/- 0.73 0.416% * 1.1158% (0.78 0.02 0.02) = 0.005% HA LEU 104 - QB ALA 12 26.50 +/- 2.04 0.000% * 1.1158% (0.78 0.02 0.02) = 0.000% HA ASP- 86 - QB ALA 12 28.73 +/- 2.64 0.000% * 0.9896% (0.69 0.02 0.02) = 0.000% Distance limit 3.50 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 (0.78) 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 (0.13) kept HA SER 37 - HA SER 37 (0.07) kept Peak 31 (3.86, 4.41, 58.75 ppm): 18 chemical-shift based assignments, quality = 0.903, support = 1.98, residual support = 8.33: * O T QB SER 13 - HA SER 13 2.44 +/- 0.12 65.441% * 74.3815% (1.00 1.93 6.03) = 87.314% kept O T HB3 SER 37 - HA SER 37 2.73 +/- 0.16 34.342% * 20.5924% (0.23 2.31 24.16) = 12.685% kept HB THR 39 - HA SER 37 6.42 +/- 0.11 0.203% * 0.2010% (0.26 0.02 3.69) = 0.001% HA ILE 89 - HA THR 46 10.77 +/- 0.47 0.009% * 0.2385% (0.31 0.02 0.02) = 0.000% T HB3 SER 37 - HA SER 13 18.35 +/- 1.71 0.000% * 0.6792% (0.88 0.02 0.02) = 0.000% HB THR 39 - HA SER 13 18.62 +/- 1.30 0.000% * 0.7658% (1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA THR 46 16.03 +/- 0.34 0.001% * 0.1962% (0.25 0.02 0.02) = 0.000% HB THR 118 - HA THR 46 14.04 +/- 0.27 0.002% * 0.0877% (0.11 0.02 0.02) = 0.000% T QB SER 13 - HA SER 37 19.11 +/- 1.69 0.000% * 0.2020% (0.26 0.02 0.02) = 0.000% HB THR 39 - HA THR 46 21.42 +/- 0.26 0.000% * 0.2689% (0.35 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 37 21.45 +/- 0.70 0.000% * 0.1467% (0.19 0.02 0.02) = 0.000% T QB SER 13 - HA THR 46 25.44 +/- 2.06 0.000% * 0.2702% (0.35 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 13 29.15 +/- 1.79 0.000% * 0.5588% (0.73 0.02 0.02) = 0.000% T HB3 SER 37 - HA THR 46 25.71 +/- 0.33 0.000% * 0.2385% (0.31 0.02 0.02) = 0.000% HB THR 118 - HA SER 13 27.03 +/- 0.80 0.000% * 0.2498% (0.32 0.02 0.02) = 0.000% HB THR 118 - HA SER 37 22.98 +/- 0.34 0.000% * 0.0656% (0.09 0.02 0.02) = 0.000% HA ILE 89 - HA SER 13 34.37 +/- 1.35 0.000% * 0.6792% (0.88 0.02 0.02) = 0.000% HA ILE 89 - HA SER 37 27.26 +/- 0.33 0.000% * 0.1782% (0.23 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 32 (4.41, 3.86, 64.22 ppm): 14 chemical-shift based assignments, quality = 0.9, support = 1.98, residual support = 8.43: * O T HA SER 13 - QB SER 13 2.44 +/- 0.12 65.444% * 72.9871% (1.00 1.93 6.03) = 86.797% kept O T HA SER 37 - HB3 SER 37 2.73 +/- 0.16 34.343% * 21.1531% (0.24 2.31 24.16) = 13.201% kept HA GLU- 15 - QB SER 13 7.13 +/- 0.85 0.155% * 0.7552% (1.00 0.02 0.02) = 0.002% HA LEU 40 - HB3 SER 37 8.37 +/- 0.17 0.042% * 0.5811% (0.77 0.02 0.02) = 0.000% HA GLN 17 - QB SER 13 10.62 +/- 1.14 0.012% * 0.2100% (0.28 0.02 0.02) = 0.000% HA GLU- 15 - HB3 SER 37 14.14 +/- 1.20 0.002% * 0.6585% (0.87 0.02 0.02) = 0.000% T HA SER 13 - HB3 SER 37 18.35 +/- 1.71 0.000% * 0.6585% (0.87 0.02 0.02) = 0.000% HA PRO 58 - QB SER 13 18.83 +/- 1.52 0.000% * 0.7514% (1.00 0.02 0.02) = 0.000% HA LEU 40 - QB SER 13 19.52 +/- 1.16 0.000% * 0.6664% (0.88 0.02 0.02) = 0.000% HA GLN 17 - HB3 SER 37 16.25 +/- 0.86 0.001% * 0.1831% (0.24 0.02 0.02) = 0.000% T HA SER 37 - QB SER 13 19.11 +/- 1.69 0.000% * 0.2100% (0.28 0.02 0.02) = 0.000% HA PRO 58 - HB3 SER 37 23.21 +/- 0.40 0.000% * 0.6552% (0.87 0.02 0.02) = 0.000% T HA THR 46 - QB SER 13 25.44 +/- 2.06 0.000% * 0.2834% (0.38 0.02 0.02) = 0.000% T HA THR 46 - HB3 SER 37 25.71 +/- 0.33 0.000% * 0.2471% (0.33 0.02 0.02) = 0.000% Distance limit 3.20 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 (0.77) kept Peak 34 (4.31, 4.31, 56.62 ppm): 1 diagonal assignment: * HA GLU- 14 - HA GLU- 14 (1.00) kept Peak 35 (2.08, 4.31, 56.62 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 2.96, residual support = 41.4: * O T HB2 GLU- 14 - HA GLU- 14 2.74 +/- 0.20 99.889% * 98.0403% (1.00 2.96 41.41) = 99.999% kept T HG2 MET 11 - HA GLU- 14 10.05 +/- 1.58 0.111% * 0.6598% (1.00 0.02 0.02) = 0.001% HG2 PRO 58 - HA GLU- 14 20.39 +/- 1.26 0.001% * 0.6500% (0.98 0.02 0.02) = 0.000% HG3 PRO 52 - HA GLU- 14 30.65 +/- 1.71 0.000% * 0.6500% (0.98 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 36 (2.27, 4.31, 56.62 ppm): 7 chemical-shift based assignments, quality = 0.978, support = 3.0, residual support = 40.5: * O T QG GLU- 14 - HA GLU- 14 2.46 +/- 0.48 95.175% * 66.9778% (1.00 3.07 41.41) = 97.754% kept T QG GLU- 15 - HA GLU- 14 4.88 +/- 0.92 4.656% * 31.4477% (0.92 1.56 0.50) = 2.245% HB3 PHE 72 - HA GLU- 14 10.73 +/- 0.94 0.041% * 0.4280% (0.98 0.02 0.02) = 0.000% T QB MET 11 - HA GLU- 14 8.88 +/- 1.20 0.126% * 0.1214% (0.28 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLU- 14 19.59 +/- 1.40 0.001% * 0.4345% (1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLU- 14 19.10 +/- 0.70 0.001% * 0.1876% (0.43 0.02 0.02) = 0.000% QG GLN 90 - HA GLU- 14 30.48 +/- 2.02 0.000% * 0.4031% (0.92 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 38 (4.31, 2.08, 30.50 ppm): 8 chemical-shift based assignments, quality = 0.966, support = 2.96, residual support = 39.9: * O T HA GLU- 14 - HB2 GLU- 14 2.74 +/- 0.20 85.650% * 72.2796% (1.00 2.96 41.41) = 94.649% kept HA ALA 12 - HG2 MET 11 4.59 +/- 1.24 13.444% * 26.0051% (0.36 2.98 12.31) = 5.345% kept HA ALA 12 - HB2 GLU- 14 6.71 +/- 1.11 0.815% * 0.4673% (0.96 0.02 0.02) = 0.006% T HA GLU- 14 - HG2 MET 11 10.05 +/- 1.58 0.091% * 0.1826% (0.37 0.02 0.02) = 0.000% HA LEU 104 - HB2 GLU- 14 27.78 +/- 1.85 0.000% * 0.2965% (0.61 0.02 0.02) = 0.000% HA ASP- 86 - HB2 GLU- 14 31.06 +/- 2.41 0.000% * 0.4792% (0.98 0.02 0.02) = 0.000% HA ASP- 86 - HG2 MET 11 36.57 +/- 3.88 0.000% * 0.1789% (0.37 0.02 0.02) = 0.000% HA LEU 104 - HG2 MET 11 34.45 +/- 2.67 0.000% * 0.1107% (0.23 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 39 (2.08, 2.08, 30.50 ppm): 2 diagonal assignments: * HB2 GLU- 14 - HB2 GLU- 14 (1.00) kept HG2 MET 11 - HG2 MET 11 (0.37) kept Peak 40 (2.27, 2.08, 30.50 ppm): 14 chemical-shift based assignments, quality = 0.917, support = 3.18, residual support = 42.3: * O T QG GLU- 14 - HB2 GLU- 14 2.37 +/- 0.14 51.866% * 86.6684% (1.00 3.15 41.41) = 90.688% kept O T QB MET 11 - HG2 MET 11 2.41 +/- 0.14 47.256% * 9.7618% (0.10 3.42 51.52) = 9.307% kept T QG GLU- 15 - HB2 GLU- 14 5.90 +/- 0.64 0.291% * 0.5078% (0.92 0.02 0.50) = 0.003% T QB MET 11 - HB2 GLU- 14 8.29 +/- 1.69 0.347% * 0.1529% (0.28 0.02 0.02) = 0.001% T QG GLU- 14 - HG2 MET 11 9.15 +/- 2.18 0.205% * 0.2054% (0.37 0.02 0.02) = 0.001% HB3 PHE 72 - HB2 GLU- 14 11.05 +/- 1.85 0.016% * 0.5392% (0.98 0.02 0.02) = 0.000% T QG GLU- 15 - HG2 MET 11 11.06 +/- 1.90 0.018% * 0.1896% (0.34 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 GLU- 14 19.52 +/- 2.17 0.000% * 0.5473% (1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG2 MET 11 18.62 +/- 2.78 0.001% * 0.2013% (0.37 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 GLU- 14 19.64 +/- 1.67 0.000% * 0.2363% (0.43 0.02 0.02) = 0.000% HB2 ASP- 44 - HG2 MET 11 27.06 +/- 3.47 0.000% * 0.2044% (0.37 0.02 0.02) = 0.000% QG GLN 90 - HB2 GLU- 14 30.11 +/- 2.68 0.000% * 0.5078% (0.92 0.02 0.02) = 0.000% HG12 ILE 119 - HG2 MET 11 27.60 +/- 2.62 0.000% * 0.0882% (0.16 0.02 0.02) = 0.000% QG GLN 90 - HG2 MET 11 35.51 +/- 4.24 0.000% * 0.1896% (0.34 0.02 0.02) = 0.000% Distance limit 2.43 A violated in 0 structures by 0.00 A, kept. Peak 42 (4.31, 2.27, 36.31 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 3.07, residual support = 41.4: * O T HA GLU- 14 - QG GLU- 14 2.46 +/- 0.48 88.454% * 96.1820% (1.00 3.07 41.41) = 99.960% kept T HA GLU- 14 - QG GLU- 15 4.88 +/- 0.92 3.880% * 0.5277% (0.84 0.02 0.50) = 0.024% HA ALA 12 - QG GLU- 14 6.65 +/- 0.91 1.150% * 0.5995% (0.96 0.02 0.02) = 0.008% HA ALA 12 - QB MET 11 4.15 +/- 0.27 6.328% * 0.0955% (0.15 0.02 12.31) = 0.007% HA ALA 12 - QG GLU- 15 9.02 +/- 1.40 0.080% * 0.5045% (0.80 0.02 0.02) = 0.000% T HA GLU- 14 - QB MET 11 8.88 +/- 1.20 0.107% * 0.0999% (0.16 0.02 0.02) = 0.000% HA LEU 104 - QG GLU- 15 21.31 +/- 1.07 0.000% * 0.3201% (0.51 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 15 24.88 +/- 1.61 0.000% * 0.5173% (0.82 0.02 0.02) = 0.000% HA LEU 104 - QG GLU- 14 24.44 +/- 1.51 0.000% * 0.3803% (0.61 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 14 27.65 +/- 1.95 0.000% * 0.6146% (0.98 0.02 0.02) = 0.000% HA ASP- 86 - QB MET 11 32.34 +/- 3.55 0.000% * 0.0980% (0.16 0.02 0.02) = 0.000% HA LEU 104 - QB MET 11 30.54 +/- 2.33 0.000% * 0.0606% (0.10 0.02 0.02) = 0.000% Distance limit 4.50 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 (0.78) kept QB MET 11 - QB MET 11 (0.04) kept Peak 45 (1.92, 2.27, 36.31 ppm): 12 chemical-shift based assignments, quality = 0.886, support = 3.17, residual support = 42.7: * O T HB3 GLU- 14 - QG GLU- 14 2.38 +/- 0.13 48.773% * 85.0167% (1.00 3.15 41.41) = 86.734% kept O T HG3 MET 11 - QB MET 11 2.37 +/- 0.11 50.437% * 12.5686% (0.14 3.31 51.52) = 13.260% kept T HB3 GLU- 14 - QG GLU- 15 5.62 +/- 0.79 0.397% * 0.4541% (0.84 0.02 0.50) = 0.004% T HG3 MET 11 - QG GLU- 14 9.43 +/- 2.36 0.247% * 0.4762% (0.88 0.02 0.02) = 0.002% T HB3 GLU- 14 - QB MET 11 8.53 +/- 1.87 0.131% * 0.0860% (0.16 0.02 0.02) = 0.000% T HG3 MET 11 - QG GLU- 15 11.32 +/- 1.94 0.009% * 0.4007% (0.74 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 15 11.97 +/- 0.91 0.004% * 0.0899% (0.17 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 14 15.56 +/- 1.82 0.001% * 0.1068% (0.20 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 15 19.92 +/- 0.90 0.000% * 0.3297% (0.61 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 14 22.12 +/- 1.72 0.000% * 0.3918% (0.73 0.02 0.02) = 0.000% HB2 LEU 40 - QB MET 11 21.45 +/- 2.09 0.000% * 0.0170% (0.03 0.02 0.02) = 0.000% HB3 MET 96 - QB MET 11 28.34 +/- 3.30 0.000% * 0.0624% (0.12 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 50 (4.41, 4.41, 56.54 ppm): 2 diagonal assignments: * HA GLU- 15 - HA GLU- 15 (1.00) kept HA LEU 40 - HA LEU 40 (0.67) kept Peak 51 (2.27, 4.41, 56.54 ppm): 14 chemical-shift based assignments, quality = 0.988, support = 1.3, residual support = 3.85: * O T QG GLU- 15 - HA GLU- 15 2.56 +/- 0.53 90.258% * 35.1714% (1.00 1.15 4.44) = 84.870% kept T QG GLU- 14 - HA GLU- 15 4.64 +/- 0.84 9.357% * 60.4658% (0.92 2.14 0.50) = 15.126% kept HB3 PHE 72 - HA GLU- 15 7.51 +/- 0.32 0.235% * 0.5107% (0.84 0.02 0.02) = 0.003% T QB MET 11 - HA GLU- 15 10.61 +/- 1.68 0.065% * 0.2976% (0.49 0.02 0.02) = 0.001% HB3 PHE 72 - HA LEU 40 9.91 +/- 0.31 0.046% * 0.3853% (0.63 0.02 0.02) = 0.000% HB2 ASP- 44 - HA LEU 40 12.65 +/- 0.22 0.009% * 0.4410% (0.72 0.02 0.02) = 0.000% T QG GLU- 15 - HA LEU 40 13.34 +/- 1.00 0.008% * 0.4613% (0.75 0.02 0.02) = 0.000% HG12 ILE 119 - HA LEU 40 11.97 +/- 0.59 0.015% * 0.1087% (0.18 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLU- 15 16.80 +/- 0.60 0.002% * 0.5846% (0.96 0.02 0.02) = 0.000% T QG GLU- 14 - HA LEU 40 17.05 +/- 1.68 0.002% * 0.4258% (0.70 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLU- 15 17.02 +/- 0.48 0.002% * 0.1441% (0.24 0.02 0.02) = 0.000% QG GLN 90 - HA LEU 40 21.37 +/- 0.77 0.000% * 0.3350% (0.55 0.02 0.02) = 0.000% T QB MET 11 - HA LEU 40 22.57 +/- 2.42 0.000% * 0.2245% (0.37 0.02 0.02) = 0.000% QG GLN 90 - HA GLU- 15 27.69 +/- 0.97 0.000% * 0.4440% (0.73 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 52 (2.01, 4.41, 56.54 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 2.07, residual support = 4.44: * O T QB GLU- 15 - HA GLU- 15 2.42 +/- 0.16 98.913% * 92.5430% (1.00 2.07 4.44) = 99.991% kept T HB2 GLN 17 - HA GLU- 15 5.79 +/- 0.72 0.850% * 0.8947% (1.00 0.02 0.13) = 0.008% HB ILE 19 - HA GLU- 15 7.15 +/- 0.59 0.176% * 0.2488% (0.28 0.02 0.02) = 0.000% HG2 PRO 68 - HA LEU 40 9.51 +/- 0.61 0.031% * 0.1336% (0.15 0.02 0.02) = 0.000% T HB3 PRO 68 - HA GLU- 15 12.75 +/- 0.92 0.006% * 0.5427% (0.61 0.02 0.02) = 0.000% QB GLU- 15 - HA LEU 40 13.40 +/- 1.27 0.004% * 0.6750% (0.75 0.02 0.02) = 0.000% HB3 PRO 68 - HA LEU 40 12.45 +/- 0.62 0.006% * 0.4094% (0.46 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 15 12.20 +/- 0.92 0.008% * 0.1771% (0.20 0.02 0.02) = 0.000% HB2 GLN 17 - HA LEU 40 16.13 +/- 0.75 0.001% * 0.6750% (0.75 0.02 0.02) = 0.000% HB ILE 19 - HA LEU 40 13.63 +/- 0.59 0.003% * 0.1877% (0.21 0.02 0.02) = 0.000% HB3 GLU- 25 - HA GLU- 15 19.89 +/- 0.75 0.000% * 0.7896% (0.88 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LEU 40 19.32 +/- 0.27 0.000% * 0.5957% (0.67 0.02 0.02) = 0.000% QB GLU- 114 - HA LEU 40 17.16 +/- 0.39 0.001% * 0.2533% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA LEU 40 22.32 +/- 0.66 0.000% * 0.6616% (0.74 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLU- 15 26.88 +/- 0.66 0.000% * 0.8770% (0.98 0.02 0.02) = 0.000% QB GLU- 114 - HA GLU- 15 23.13 +/- 0.45 0.000% * 0.3358% (0.38 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 53 (4.41, 2.27, 36.40 ppm): 21 chemical-shift based assignments, quality = 0.972, support = 1.34, residual support = 4.09: * O T HA GLU- 15 - QG GLU- 15 2.56 +/- 0.53 84.096% * 21.9856% (1.00 1.15 4.44) = 82.996% kept T HA GLU- 15 - QG GLU- 14 4.64 +/- 0.84 7.676% * 34.4594% (0.84 2.14 0.50) = 11.874% kept HA SER 13 - QG GLU- 14 4.96 +/- 0.65 2.757% * 40.8987% (0.84 2.54 6.77) = 5.062% kept HA SER 13 - QG GLU- 15 6.40 +/- 1.25 3.538% * 0.3822% (1.00 0.02 0.02) = 0.061% HA GLN 17 - QG GLU- 14 7.06 +/- 1.09 0.933% * 0.0894% (0.23 0.02 0.02) = 0.004% HA GLN 17 - QG GLU- 15 6.75 +/- 0.38 0.364% * 0.1063% (0.28 0.02 0.13) = 0.002% HA SER 13 - QB MET 11 6.39 +/- 0.58 0.544% * 0.0618% (0.16 0.02 0.02) = 0.002% T HA GLU- 15 - QB MET 11 10.61 +/- 1.68 0.058% * 0.0618% (0.16 0.02 0.02) = 0.000% T HA LEU 40 - QG GLU- 15 13.34 +/- 1.00 0.007% * 0.3373% (0.88 0.02 0.02) = 0.000% HA PRO 58 - QG GLU- 14 15.13 +/- 1.32 0.004% * 0.3201% (0.84 0.02 0.02) = 0.000% HA PRO 58 - QG GLU- 15 15.57 +/- 0.79 0.003% * 0.3803% (1.00 0.02 0.02) = 0.000% HA SER 37 - QG GLU- 15 13.70 +/- 1.18 0.005% * 0.1063% (0.28 0.02 0.02) = 0.000% T HA LEU 40 - QG GLU- 14 17.05 +/- 1.68 0.002% * 0.2839% (0.74 0.02 0.02) = 0.000% HA GLN 17 - QB MET 11 14.45 +/- 2.48 0.010% * 0.0172% (0.04 0.02 0.02) = 0.000% HA SER 37 - QG GLU- 14 18.19 +/- 1.92 0.001% * 0.0894% (0.23 0.02 0.02) = 0.000% HA THR 46 - QG GLU- 14 21.80 +/- 1.91 0.000% * 0.1207% (0.32 0.02 0.02) = 0.000% HA THR 46 - QG GLU- 15 21.31 +/- 0.88 0.000% * 0.1435% (0.38 0.02 0.02) = 0.000% HA PRO 58 - QB MET 11 22.36 +/- 3.17 0.000% * 0.0615% (0.16 0.02 0.02) = 0.000% T HA LEU 40 - QB MET 11 22.57 +/- 2.42 0.000% * 0.0545% (0.14 0.02 0.02) = 0.000% HA SER 37 - QB MET 11 20.99 +/- 2.61 0.001% * 0.0172% (0.04 0.02 0.02) = 0.000% HA THR 46 - QB MET 11 28.14 +/- 3.78 0.000% * 0.0232% (0.06 0.02 0.02) = 0.000% Distance limit 4.07 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 (0.78) kept QB MET 11 - QB MET 11 (0.08) 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): 8 chemical-shift based assignments, quality = 1.0, support = 4.11, residual support = 84.4: * O T HB2 GLN 17 - HA GLN 17 2.62 +/- 0.17 99.165% * 97.9412% (1.00 4.11 84.41) = 99.997% kept T QB GLU- 15 - HA GLN 17 6.59 +/- 0.27 0.443% * 0.4765% (1.00 0.02 0.13) = 0.002% HB ILE 19 - HA GLN 17 6.77 +/- 0.18 0.363% * 0.1325% (0.28 0.02 0.02) = 0.000% T HB3 PRO 68 - HA GLN 17 12.23 +/- 0.74 0.011% * 0.2890% (0.61 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLN 17 11.53 +/- 0.79 0.016% * 0.0943% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HA GLN 17 19.84 +/- 0.27 0.001% * 0.4205% (0.88 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLN 17 21.37 +/- 0.60 0.000% * 0.4671% (0.98 0.02 0.02) = 0.000% QB GLU- 114 - HA GLN 17 18.53 +/- 0.42 0.001% * 0.1788% (0.38 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 62 (2.21, 4.42, 54.38 ppm): 6 chemical-shift based assignments, quality = 0.546, support = 4.43, residual support = 84.4: * O T QG GLN 17 - HA GLN 17 2.81 +/- 0.59 99.824% * 97.8337% (0.55 4.43 84.41) = 99.999% kept T HB VAL 70 - HA GLN 17 9.62 +/- 1.62 0.166% * 0.5400% (0.67 0.02 0.02) = 0.001% HB2 MET 96 - HA GLN 17 18.15 +/- 0.52 0.002% * 0.7935% (0.98 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLN 17 16.66 +/- 0.84 0.004% * 0.2251% (0.28 0.02 0.02) = 0.000% HB2 GLU- 25 - HA GLN 17 18.95 +/- 0.38 0.002% * 0.3038% (0.38 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLN 17 19.49 +/- 1.02 0.002% * 0.3038% (0.38 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 63 (4.42, 2.01, 31.84 ppm): 21 chemical-shift based assignments, quality = 0.209, support = 3.71, residual support = 68.8: * O T HA GLN 17 - HB2 GLN 17 2.62 +/- 0.17 38.813% * 81.2446% (0.24 4.11 84.41) = 80.451% kept O T HA GLU- 15 - QB GLU- 15 2.42 +/- 0.16 60.039% * 12.7595% (0.08 2.07 4.44) = 19.545% kept T HA GLN 17 - QB GLU- 15 6.59 +/- 0.27 0.158% * 0.4437% (0.27 0.02 0.13) = 0.002% T HA GLU- 15 - HB2 GLN 17 5.79 +/- 0.72 0.557% * 0.1099% (0.07 0.02 0.13) = 0.002% HA SER 13 - QB GLU- 15 5.81 +/- 0.68 0.396% * 0.1234% (0.08 0.02 0.02) = 0.001% T HA GLN 17 - HB3 PRO 68 12.23 +/- 0.74 0.004% * 0.7512% (0.46 0.02 0.02) = 0.000% HA SER 13 - HB2 GLN 17 10.72 +/- 1.27 0.012% * 0.1099% (0.07 0.02 0.02) = 0.000% HA SER 37 - QB GLU- 15 13.83 +/- 1.47 0.002% * 0.4437% (0.27 0.02 0.02) = 0.000% HA PRO 58 - HB2 GLN 17 10.81 +/- 0.93 0.008% * 0.0932% (0.06 0.02 0.02) = 0.000% T HA GLU- 15 - HB3 PRO 68 12.75 +/- 0.92 0.003% * 0.2089% (0.13 0.02 0.02) = 0.000% HA SER 37 - HB3 PRO 68 16.00 +/- 0.68 0.001% * 0.7512% (0.46 0.02 0.02) = 0.000% HA VAL 42 - HB3 PRO 68 14.85 +/- 0.77 0.001% * 0.2439% (0.15 0.02 0.02) = 0.000% HA VAL 42 - HB2 GLN 17 14.31 +/- 0.50 0.001% * 0.1283% (0.08 0.02 0.02) = 0.000% HA VAL 42 - QB GLU- 15 14.65 +/- 0.76 0.001% * 0.1440% (0.09 0.02 0.02) = 0.000% HA SER 13 - HB3 PRO 68 16.31 +/- 1.93 0.001% * 0.2089% (0.13 0.02 0.02) = 0.000% HA THR 46 - HB2 GLN 17 17.86 +/- 0.98 0.000% * 0.3875% (0.24 0.02 0.02) = 0.000% HA PRO 58 - QB GLU- 15 15.53 +/- 0.58 0.001% * 0.1046% (0.06 0.02 0.02) = 0.000% HA SER 37 - HB2 GLN 17 20.06 +/- 0.81 0.000% * 0.3953% (0.24 0.02 0.02) = 0.000% HA PRO 58 - HB3 PRO 68 17.88 +/- 0.36 0.000% * 0.1771% (0.11 0.02 0.02) = 0.000% HA THR 46 - QB GLU- 15 21.41 +/- 0.61 0.000% * 0.4349% (0.27 0.02 0.02) = 0.000% HA THR 46 - HB3 PRO 68 24.82 +/- 0.74 0.000% * 0.7364% (0.45 0.02 0.02) = 0.000% Distance limit 3.66 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 (0.28) 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): 18 chemical-shift based assignments, quality = 0.132, support = 4.31, residual support = 84.4: * O T QG GLN 17 - HB2 GLN 17 2.34 +/- 0.13 98.319% * 90.4633% (0.13 4.31 84.41) = 99.990% kept T QG GLN 17 - QB GLU- 15 5.11 +/- 0.60 1.457% * 0.4708% (0.15 0.02 0.13) = 0.008% T HB VAL 70 - HB3 PRO 68 6.88 +/- 0.22 0.161% * 0.9737% (0.31 0.02 1.07) = 0.002% T HB VAL 70 - QB GLU- 15 9.25 +/- 1.45 0.042% * 0.5751% (0.18 0.02 0.02) = 0.000% T QG GLN 17 - HB3 PRO 68 12.29 +/- 1.06 0.006% * 0.7972% (0.25 0.02 0.02) = 0.000% T HB VAL 70 - HB2 GLN 17 11.91 +/- 1.55 0.009% * 0.5123% (0.16 0.02 0.02) = 0.000% T HG2 GLU- 100 - HB3 PRO 68 15.93 +/- 0.60 0.001% * 0.5479% (0.17 0.02 0.02) = 0.000% HB2 MET 96 - HB3 PRO 68 20.37 +/- 0.76 0.000% * 1.4309% (0.45 0.02 0.02) = 0.000% HG2 GLU- 100 - QB GLU- 15 16.73 +/- 1.43 0.001% * 0.3236% (0.10 0.02 0.02) = 0.000% HB2 MET 96 - QB GLU- 15 19.88 +/- 0.82 0.000% * 0.8451% (0.27 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 GLN 17 15.99 +/- 1.08 0.001% * 0.2136% (0.07 0.02 0.02) = 0.000% HB2 MET 96 - HB2 GLN 17 19.54 +/- 0.64 0.000% * 0.7529% (0.24 0.02 0.02) = 0.000% T HB2 GLU- 25 - QB GLU- 15 17.49 +/- 1.04 0.001% * 0.3236% (0.10 0.02 0.02) = 0.000% T HB2 GLU- 25 - HB2 GLN 17 18.18 +/- 0.42 0.000% * 0.2883% (0.09 0.02 0.02) = 0.000% HB3 ASP- 76 - QB GLU- 15 18.91 +/- 0.85 0.000% * 0.2397% (0.08 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 GLN 17 21.23 +/- 1.00 0.000% * 0.2883% (0.09 0.02 0.02) = 0.000% T HB2 GLU- 25 - HB3 PRO 68 26.90 +/- 0.50 0.000% * 0.5479% (0.17 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 PRO 68 26.20 +/- 0.71 0.000% * 0.4059% (0.13 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 66 (4.42, 2.21, 33.80 ppm): 14 chemical-shift based assignments, quality = 0.546, support = 4.42, residual support = 84.4: * O T HA GLN 17 - QG GLN 17 2.81 +/- 0.59 72.128% * 98.2096% (0.55 4.43 84.41) = 99.952% kept HA GLU- 15 - QG GLN 17 4.08 +/- 0.94 27.450% * 0.1234% (0.15 0.02 0.13) = 0.048% HA SER 13 - QG GLN 17 8.62 +/- 0.96 0.166% * 0.1234% (0.15 0.02 0.02) = 0.000% T HA GLN 17 - HB VAL 70 9.62 +/- 1.62 0.072% * 0.1016% (0.12 0.02 0.02) = 0.000% HA PRO 58 - QG GLN 17 10.71 +/- 0.72 0.028% * 0.1046% (0.13 0.02 0.02) = 0.000% HA VAL 42 - HB VAL 70 9.01 +/- 0.41 0.085% * 0.0330% (0.04 0.02 0.02) = 0.000% HA SER 37 - HB VAL 70 12.01 +/- 1.36 0.021% * 0.1016% (0.12 0.02 0.02) = 0.000% HA VAL 42 - QG GLN 17 13.07 +/- 0.51 0.009% * 0.1441% (0.18 0.02 0.02) = 0.000% HA SER 37 - QG GLN 17 17.17 +/- 0.99 0.002% * 0.4438% (0.55 0.02 0.02) = 0.000% HA THR 46 - QG GLN 17 16.97 +/- 0.77 0.002% * 0.4350% (0.54 0.02 0.02) = 0.000% HA GLU- 15 - HB VAL 70 10.78 +/- 1.37 0.030% * 0.0282% (0.03 0.02 0.02) = 0.000% HA PRO 58 - HB VAL 70 15.16 +/- 1.24 0.004% * 0.0239% (0.03 0.02 0.02) = 0.000% HA SER 13 - HB VAL 70 16.26 +/- 1.47 0.003% * 0.0282% (0.03 0.02 0.02) = 0.000% HA THR 46 - HB VAL 70 20.16 +/- 0.76 0.001% * 0.0996% (0.12 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 67 (2.01, 2.21, 33.80 ppm): 16 chemical-shift based assignments, quality = 0.546, support = 4.31, residual support = 84.4: * O T HB2 GLN 17 - QG GLN 17 2.34 +/- 0.13 93.221% * 97.4963% (0.55 4.31 84.41) = 99.989% kept T QB GLU- 15 - QG GLN 17 5.11 +/- 0.60 1.373% * 0.4521% (0.55 0.02 0.13) = 0.007% HB ILE 19 - QG GLN 17 5.46 +/- 1.58 2.134% * 0.1257% (0.15 0.02 0.02) = 0.003% HG2 PRO 68 - HB VAL 70 4.28 +/- 0.41 3.049% * 0.0205% (0.02 0.02 1.07) = 0.001% T HB3 PRO 68 - HB VAL 70 6.88 +/- 0.22 0.152% * 0.0628% (0.08 0.02 1.07) = 0.000% T QB GLU- 15 - HB VAL 70 9.25 +/- 1.45 0.040% * 0.1035% (0.12 0.02 0.02) = 0.000% T HB3 PRO 68 - QG GLN 17 12.29 +/- 1.06 0.006% * 0.2742% (0.33 0.02 0.02) = 0.000% T HB2 GLN 17 - HB VAL 70 11.91 +/- 1.55 0.008% * 0.1035% (0.12 0.02 0.02) = 0.000% HG2 PRO 68 - QG GLN 17 11.81 +/- 0.84 0.007% * 0.0895% (0.11 0.02 0.02) = 0.000% T HB3 GLU- 25 - QG GLN 17 17.28 +/- 1.56 0.001% * 0.3990% (0.48 0.02 0.02) = 0.000% HB ILE 19 - HB VAL 70 11.73 +/- 0.98 0.007% * 0.0288% (0.03 0.02 0.02) = 0.000% HB2 LYS+ 111 - QG GLN 17 21.16 +/- 0.87 0.000% * 0.4431% (0.54 0.02 0.02) = 0.000% QB GLU- 114 - QG GLN 17 18.51 +/- 0.70 0.000% * 0.1697% (0.20 0.02 0.02) = 0.000% QB GLU- 114 - HB VAL 70 16.91 +/- 0.53 0.001% * 0.0388% (0.05 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB VAL 70 21.32 +/- 0.89 0.000% * 0.1014% (0.12 0.02 0.02) = 0.000% T HB3 GLU- 25 - HB VAL 70 21.67 +/- 0.31 0.000% * 0.0913% (0.11 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 68 (2.21, 2.21, 33.80 ppm): 2 diagonal assignments: * QG GLN 17 - QG GLN 17 (0.30) kept HB VAL 70 - HB VAL 70 (0.08) 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): 5 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 70.9: * O T HB VAL 18 - HA VAL 18 2.78 +/- 0.29 99.763% * 98.8498% (1.00 3.44 70.94) = 99.999% kept HB2 LEU 67 - HA VAL 18 7.94 +/- 0.48 0.217% * 0.4504% (0.78 0.02 0.02) = 0.001% HG3 PRO 58 - HA VAL 18 12.99 +/- 0.54 0.012% * 0.1139% (0.20 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA VAL 18 17.72 +/- 0.90 0.002% * 0.4504% (0.78 0.02 0.02) = 0.000% HB2 LEU 115 - HA VAL 18 14.54 +/- 0.94 0.006% * 0.1356% (0.24 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 71 (0.86, 4.00, 62.64 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 70.9: * O T QG1 VAL 18 - HA VAL 18 2.56 +/- 0.23 99.692% * 98.5509% (1.00 3.97 70.94) = 99.999% kept QD1 LEU 71 - HA VAL 18 7.77 +/- 1.03 0.200% * 0.3313% (0.67 0.02 0.02) = 0.001% T QG1 VAL 70 - HA VAL 18 9.32 +/- 0.76 0.049% * 0.4748% (0.96 0.02 0.02) = 0.000% HB3 LEU 63 - HA VAL 18 9.65 +/- 0.23 0.038% * 0.2134% (0.43 0.02 0.02) = 0.000% QD1 LEU 123 - HA VAL 18 10.81 +/- 0.99 0.020% * 0.3313% (0.67 0.02 0.02) = 0.000% HB3 LEU 104 - HA VAL 18 18.54 +/- 1.17 0.001% * 0.0983% (0.20 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 72 (0.75, 4.00, 62.64 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 3.96, residual support = 68.9: * O T QG2 VAL 18 - HA VAL 18 2.51 +/- 0.46 91.928% * 68.0110% (1.00 3.97 70.94) = 96.190% kept QD1 ILE 19 - HA VAL 18 5.29 +/- 0.84 7.963% * 31.0925% (0.49 3.73 16.83) = 3.809% kept QG2 THR 46 - HA VAL 18 9.99 +/- 0.75 0.042% * 0.3277% (0.96 0.02 0.02) = 0.000% QG1 VAL 43 - HA VAL 18 10.18 +/- 0.55 0.039% * 0.2863% (0.84 0.02 0.02) = 0.000% T QG1 VAL 41 - HA VAL 18 10.88 +/- 0.51 0.024% * 0.1872% (0.55 0.02 0.02) = 0.000% T QD2 LEU 104 - HA VAL 18 14.70 +/- 0.63 0.004% * 0.0953% (0.28 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 73 (4.00, 1.96, 32.56 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 70.9: * O T HA VAL 18 - HB VAL 18 2.78 +/- 0.29 99.974% * 97.4110% (1.00 3.44 70.94) = 100.000% kept HA VAL 70 - HB VAL 18 12.89 +/- 1.22 0.010% * 0.2436% (0.43 0.02 0.02) = 0.000% HA GLN 116 - HB VAL 18 13.02 +/- 1.24 0.010% * 0.2436% (0.43 0.02 0.02) = 0.000% HA SER 48 - HB VAL 18 17.37 +/- 1.04 0.002% * 0.2760% (0.49 0.02 0.02) = 0.000% HA GLU- 29 - HB VAL 18 19.64 +/- 0.84 0.001% * 0.5642% (1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB VAL 18 20.20 +/- 0.94 0.001% * 0.5558% (0.98 0.02 0.02) = 0.000% HA LYS+ 33 - HB VAL 18 19.80 +/- 0.95 0.001% * 0.5004% (0.88 0.02 0.02) = 0.000% HA GLN 32 - HB VAL 18 20.70 +/- 1.08 0.001% * 0.0933% (0.16 0.02 0.02) = 0.000% HA ALA 88 - HB VAL 18 23.82 +/- 1.34 0.000% * 0.1122% (0.20 0.02 0.02) = 0.000% Distance limit 4.02 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): 6 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 70.9: * O T QG1 VAL 18 - HB VAL 18 2.12 +/- 0.02 99.960% * 98.2690% (1.00 3.31 70.94) = 100.000% kept QG1 VAL 70 - HB VAL 18 10.65 +/- 1.23 0.009% * 0.5672% (0.96 0.02 0.02) = 0.000% QD1 LEU 71 - HB VAL 18 9.91 +/- 1.04 0.012% * 0.3957% (0.67 0.02 0.02) = 0.000% HB3 LEU 63 - HB VAL 18 9.77 +/- 1.11 0.014% * 0.2549% (0.43 0.02 0.02) = 0.000% QD1 LEU 123 - HB VAL 18 11.55 +/- 1.43 0.005% * 0.3957% (0.67 0.02 0.02) = 0.000% HB3 LEU 104 - HB VAL 18 19.94 +/- 2.21 0.000% * 0.1174% (0.20 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 76 (0.75, 1.96, 32.56 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.28, residual support = 70.9: * O T QG2 VAL 18 - HB VAL 18 2.12 +/- 0.01 99.722% * 98.1446% (1.00 3.28 70.94) = 99.999% kept QD1 ILE 19 - HB VAL 18 6.15 +/- 0.69 0.251% * 0.2911% (0.49 0.02 16.83) = 0.001% QG2 THR 46 - HB VAL 18 9.29 +/- 1.02 0.018% * 0.5718% (0.96 0.02 0.02) = 0.000% QG1 VAL 43 - HB VAL 18 11.30 +/- 1.22 0.006% * 0.4996% (0.84 0.02 0.02) = 0.000% T QG1 VAL 41 - HB VAL 18 12.69 +/- 1.17 0.003% * 0.3266% (0.55 0.02 0.02) = 0.000% T QD2 LEU 104 - HB VAL 18 16.10 +/- 1.40 0.001% * 0.1663% (0.28 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 77 (4.00, 0.86, 22.91 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 70.9: * O T HA VAL 18 - QG1 VAL 18 2.56 +/- 0.23 99.956% * 97.7505% (1.00 3.97 70.94) = 100.000% kept T HA VAL 70 - QG1 VAL 18 11.38 +/- 0.80 0.014% * 0.2116% (0.43 0.02 0.02) = 0.000% HA GLN 116 - QG1 VAL 18 11.43 +/- 0.73 0.014% * 0.2116% (0.43 0.02 0.02) = 0.000% HA SER 48 - QG1 VAL 18 12.91 +/- 0.89 0.008% * 0.2398% (0.49 0.02 0.02) = 0.000% T HB2 SER 82 - QG1 VAL 18 15.15 +/- 0.76 0.003% * 0.4829% (0.98 0.02 0.02) = 0.000% HA GLU- 29 - QG1 VAL 18 15.30 +/- 0.67 0.002% * 0.4902% (1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG1 VAL 18 15.99 +/- 0.71 0.002% * 0.4348% (0.88 0.02 0.02) = 0.000% HA GLN 32 - QG1 VAL 18 16.44 +/- 0.83 0.002% * 0.0810% (0.16 0.02 0.02) = 0.000% HA ALA 88 - QG1 VAL 18 18.34 +/- 1.04 0.001% * 0.0975% (0.20 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 78 (1.96, 0.86, 22.91 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 70.9: * O T HB VAL 18 - QG1 VAL 18 2.12 +/- 0.02 99.954% * 98.8074% (1.00 3.31 70.94) = 100.000% kept HB2 LEU 67 - QG1 VAL 18 8.64 +/- 0.71 0.024% * 0.4669% (0.78 0.02 0.02) = 0.000% HG3 PRO 58 - QG1 VAL 18 9.33 +/- 0.59 0.015% * 0.1181% (0.20 0.02 0.02) = 0.000% HB3 ARG+ 54 - QG1 VAL 18 12.69 +/- 0.93 0.002% * 0.4669% (0.78 0.02 0.02) = 0.000% HB2 LEU 115 - QG1 VAL 18 11.60 +/- 1.02 0.004% * 0.1406% (0.24 0.02 0.02) = 0.000% Distance limit 3.08 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): 6 chemical-shift based assignments, quality = 1.0, support = 3.9, residual support = 70.9: * O T QG2 VAL 18 - QG1 VAL 18 2.04 +/- 0.06 99.379% * 98.4345% (1.00 3.90 70.94) = 99.998% kept QD1 ILE 19 - QG1 VAL 18 5.16 +/- 0.47 0.477% * 0.2456% (0.49 0.02 16.83) = 0.001% QG2 THR 46 - QG1 VAL 18 6.59 +/- 0.77 0.112% * 0.4824% (0.96 0.02 0.02) = 0.001% QG1 VAL 43 - QG1 VAL 18 8.56 +/- 0.92 0.023% * 0.4215% (0.84 0.02 0.02) = 0.000% T QG1 VAL 41 - QG1 VAL 18 10.10 +/- 0.88 0.008% * 0.2756% (0.55 0.02 0.02) = 0.000% T QD2 LEU 104 - QG1 VAL 18 13.11 +/- 1.05 0.002% * 0.1403% (0.28 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): 27 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 70.9: * O T HA VAL 18 - QG2 VAL 18 2.51 +/- 0.46 98.671% * 96.1124% (1.00 3.97 70.94) = 99.998% kept HA LYS+ 33 - QG1 VAL 41 7.48 +/- 0.17 0.223% * 0.2334% (0.48 0.02 0.02) = 0.001% HA GLN 32 - QG1 VAL 41 6.43 +/- 0.21 0.597% * 0.0435% (0.09 0.02 0.02) = 0.000% HA GLU- 29 - QG1 VAL 41 8.84 +/- 0.22 0.091% * 0.2632% (0.54 0.02 0.02) = 0.000% HA VAL 70 - QG1 VAL 41 7.81 +/- 0.30 0.176% * 0.1136% (0.23 0.02 0.02) = 0.000% T HA VAL 18 - QG1 VAL 41 10.88 +/- 0.51 0.031% * 0.2645% (0.55 0.02 0.02) = 0.000% HA GLN 116 - QG2 VAL 18 9.93 +/- 0.49 0.037% * 0.2081% (0.43 0.02 0.02) = 0.000% HA VAL 70 - QG2 VAL 18 10.50 +/- 0.45 0.026% * 0.2081% (0.43 0.02 0.02) = 0.000% HB2 SER 82 - QG1 VAL 41 12.03 +/- 0.90 0.014% * 0.2593% (0.54 0.02 0.02) = 0.000% HA SER 48 - QG2 VAL 18 14.12 +/- 0.92 0.006% * 0.2358% (0.49 0.02 0.02) = 0.000% HA GLU- 29 - QG2 VAL 18 16.49 +/- 0.53 0.002% * 0.4820% (1.00 0.02 0.02) = 0.000% HB2 SER 82 - QG2 VAL 18 16.70 +/- 0.79 0.002% * 0.4748% (0.98 0.02 0.02) = 0.000% HA LYS+ 33 - QG2 VAL 18 16.55 +/- 0.60 0.002% * 0.4275% (0.88 0.02 0.02) = 0.000% HA GLN 116 - QG1 VAL 41 13.54 +/- 0.29 0.006% * 0.1136% (0.23 0.02 0.02) = 0.000% HA VAL 70 - QD2 LEU 104 10.68 +/- 0.60 0.031% * 0.0157% (0.03 0.02 0.02) = 0.000% HA LYS+ 33 - QD2 LEU 104 11.97 +/- 0.32 0.014% * 0.0323% (0.07 0.02 0.02) = 0.000% HA ALA 88 - QG1 VAL 41 14.43 +/- 0.44 0.005% * 0.0523% (0.11 0.02 0.02) = 0.000% HA GLU- 29 - QD2 LEU 104 13.78 +/- 0.39 0.006% * 0.0364% (0.08 0.02 0.02) = 0.000% HA GLN 32 - QD2 LEU 104 10.33 +/- 0.38 0.036% * 0.0060% (0.01 0.02 0.02) = 0.000% T HA VAL 18 - QD2 LEU 104 14.70 +/- 0.63 0.005% * 0.0366% (0.08 0.02 0.02) = 0.000% HA GLN 116 - QD2 LEU 104 12.81 +/- 0.36 0.009% * 0.0157% (0.03 0.02 0.02) = 0.000% HA SER 48 - QG1 VAL 41 18.82 +/- 0.73 0.001% * 0.1288% (0.27 0.02 0.02) = 0.000% HB2 SER 82 - QD2 LEU 104 15.17 +/- 1.02 0.003% * 0.0358% (0.07 0.02 0.02) = 0.000% HA GLN 32 - QG2 VAL 18 17.19 +/- 0.63 0.001% * 0.0797% (0.16 0.02 0.02) = 0.000% HA ALA 88 - QG2 VAL 18 19.39 +/- 0.81 0.001% * 0.0959% (0.20 0.02 0.02) = 0.000% HA ALA 88 - QD2 LEU 104 14.35 +/- 0.42 0.004% * 0.0072% (0.01 0.02 0.02) = 0.000% HA SER 48 - QD2 LEU 104 20.71 +/- 0.54 0.001% * 0.0178% (0.04 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 82 (1.96, 0.75, 22.78 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 3.28, residual support = 70.9: * O T HB VAL 18 - QG2 VAL 18 2.12 +/- 0.01 99.841% * 97.7000% (1.00 3.28 70.94) = 99.999% kept HB2 LEU 67 - QG2 VAL 18 6.83 +/- 0.64 0.110% * 0.4660% (0.78 0.02 0.02) = 0.001% HG3 PRO 58 - QG2 VAL 18 8.46 +/- 0.39 0.026% * 0.1178% (0.20 0.02 0.02) = 0.000% HB2 LEU 67 - QG1 VAL 41 11.21 +/- 0.28 0.005% * 0.2545% (0.43 0.02 0.02) = 0.000% HB3 ARG+ 54 - QG2 VAL 18 12.50 +/- 0.65 0.003% * 0.4660% (0.78 0.02 0.02) = 0.000% HB2 LEU 115 - QG2 VAL 18 10.54 +/- 0.82 0.008% * 0.1404% (0.24 0.02 0.02) = 0.000% T HB VAL 18 - QG1 VAL 41 12.69 +/- 1.17 0.003% * 0.3251% (0.55 0.02 0.02) = 0.000% HB2 LEU 115 - QG1 VAL 41 14.79 +/- 0.53 0.001% * 0.0766% (0.13 0.02 0.02) = 0.000% HB2 LEU 67 - QD2 LEU 104 13.37 +/- 0.50 0.002% * 0.0352% (0.06 0.02 0.02) = 0.000% T HB VAL 18 - QD2 LEU 104 16.10 +/- 1.40 0.001% * 0.0449% (0.08 0.02 0.02) = 0.000% HB3 ARG+ 54 - QG1 VAL 41 21.74 +/- 0.34 0.000% * 0.2545% (0.43 0.02 0.02) = 0.000% HG3 PRO 58 - QG1 VAL 41 18.01 +/- 0.28 0.000% * 0.0643% (0.11 0.02 0.02) = 0.000% HB2 LEU 115 - QD2 LEU 104 13.96 +/- 0.44 0.001% * 0.0106% (0.02 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD2 LEU 104 22.75 +/- 0.35 0.000% * 0.0352% (0.06 0.02 0.02) = 0.000% HG3 PRO 58 - QD2 LEU 104 19.02 +/- 0.27 0.000% * 0.0089% (0.01 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 83 (0.86, 0.75, 22.78 ppm): 18 chemical-shift based assignments, quality = 0.998, support = 3.89, residual support = 70.8: * O T QG1 VAL 18 - QG2 VAL 18 2.04 +/- 0.06 90.448% * 95.4489% (1.00 3.90 70.94) = 99.794% kept O T HB3 LEU 104 - QD2 LEU 104 3.08 +/- 0.26 9.145% * 1.9394% (0.01 5.31 201.46) = 0.205% QD1 LEU 71 - QG1 VAL 41 6.28 +/- 0.75 0.143% * 0.1782% (0.36 0.02 0.02) = 0.000% QG1 VAL 70 - QG1 VAL 41 7.17 +/- 0.18 0.049% * 0.2555% (0.52 0.02 0.02) = 0.000% HB3 LEU 63 - QG2 VAL 18 7.35 +/- 0.46 0.045% * 0.2102% (0.43 0.02 0.02) = 0.000% QG1 VAL 70 - QG2 VAL 18 8.52 +/- 0.63 0.020% * 0.4678% (0.96 0.02 0.02) = 0.000% QD1 LEU 71 - QG2 VAL 18 8.35 +/- 0.88 0.027% * 0.3264% (0.67 0.02 0.02) = 0.000% QD1 LEU 123 - QG2 VAL 18 9.04 +/- 0.86 0.014% * 0.3264% (0.67 0.02 0.02) = 0.000% QD1 LEU 123 - QG1 VAL 41 8.71 +/- 0.83 0.018% * 0.1782% (0.36 0.02 0.02) = 0.000% T QG1 VAL 18 - QG1 VAL 41 10.10 +/- 0.88 0.007% * 0.2672% (0.55 0.02 0.02) = 0.000% HB3 LEU 104 - QG1 VAL 41 7.81 +/- 0.54 0.034% * 0.0529% (0.11 0.02 0.02) = 0.000% QG1 VAL 70 - QD2 LEU 104 8.46 +/- 0.54 0.019% * 0.0353% (0.07 0.02 0.02) = 0.000% QD1 LEU 123 - QD2 LEU 104 8.41 +/- 0.75 0.021% * 0.0246% (0.05 0.02 0.02) = 0.000% HB3 LEU 63 - QG1 VAL 41 11.78 +/- 0.24 0.002% * 0.1148% (0.23 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 104 10.54 +/- 0.75 0.005% * 0.0246% (0.05 0.02 0.02) = 0.000% T QG1 VAL 18 - QD2 LEU 104 13.11 +/- 1.05 0.001% * 0.0369% (0.08 0.02 0.02) = 0.000% T HB3 LEU 104 - QG2 VAL 18 15.98 +/- 0.80 0.000% * 0.0968% (0.20 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 104 12.56 +/- 0.40 0.002% * 0.0159% (0.03 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 (0.30) kept QD2 LEU 104 - QD2 LEU 104 (0.02) 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): 7 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 120.3: * O T HB ILE 19 - HA ILE 19 3.02 +/- 0.01 97.782% * 98.6452% (1.00 4.75 120.32) = 99.997% kept HB2 GLN 17 - HA ILE 19 5.77 +/- 0.28 2.101% * 0.1155% (0.28 0.02 0.02) = 0.003% QB GLU- 15 - HA ILE 19 9.56 +/- 0.46 0.101% * 0.1155% (0.28 0.02 0.02) = 0.000% T HB3 GLU- 25 - HA ILE 19 13.52 +/- 0.27 0.012% * 0.2269% (0.55 0.02 0.02) = 0.000% HG2 PRO 68 - HA ILE 19 16.80 +/- 0.38 0.003% * 0.4073% (0.98 0.02 0.02) = 0.000% QB GLU- 114 - HA ILE 19 21.09 +/- 0.44 0.001% * 0.4073% (0.98 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA ILE 19 24.20 +/- 0.66 0.000% * 0.0822% (0.20 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 87 (1.42, 4.18, 60.49 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 120.3: * O T HG12 ILE 19 - HA ILE 19 2.50 +/- 0.39 87.896% * 98.3223% (1.00 5.31 120.32) = 99.985% kept HB3 LYS+ 74 - HA ILE 19 3.81 +/- 0.57 11.837% * 0.1029% (0.28 0.02 3.68) = 0.014% QB ALA 61 - HA ILE 19 7.28 +/- 0.39 0.235% * 0.2687% (0.73 0.02 0.02) = 0.001% T HG LEU 80 - HA ILE 19 11.13 +/- 0.63 0.018% * 0.3538% (0.96 0.02 0.02) = 0.000% HB3 LEU 67 - HA ILE 19 12.68 +/- 0.49 0.007% * 0.1801% (0.49 0.02 0.02) = 0.000% HB2 LEU 80 - HA ILE 19 13.37 +/- 0.78 0.005% * 0.2021% (0.55 0.02 0.02) = 0.000% QB ALA 110 - HA ILE 19 18.84 +/- 0.92 0.001% * 0.3627% (0.98 0.02 0.02) = 0.000% QG LYS+ 66 - HA ILE 19 14.83 +/- 0.66 0.003% * 0.0872% (0.24 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ILE 19 25.00 +/- 0.45 0.000% * 0.1201% (0.32 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 88 (1.25, 4.18, 60.49 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 120.3: * O T HG13 ILE 19 - HA ILE 19 3.49 +/- 0.36 93.535% * 98.2972% (1.00 4.75 120.32) = 99.976% kept HG2 LYS+ 74 - HA ILE 19 5.88 +/- 0.68 5.990% * 0.3458% (0.84 0.02 3.68) = 0.023% T HG LEU 71 - HA ILE 19 9.29 +/- 1.12 0.352% * 0.3241% (0.78 0.02 0.02) = 0.001% QG2 THR 39 - HA ILE 19 10.94 +/- 0.49 0.114% * 0.2762% (0.67 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA ILE 19 19.73 +/- 0.92 0.003% * 0.3654% (0.88 0.02 0.02) = 0.000% QB ALA 91 - HA ILE 19 19.21 +/- 1.45 0.004% * 0.2762% (0.67 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ILE 19 22.04 +/- 0.53 0.002% * 0.1151% (0.28 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.01 A, kept. Peak 89 (0.74, 4.18, 60.49 ppm): 5 chemical-shift based assignments, quality = 0.985, support = 4.37, residual support = 117.4: * T QD1 ILE 19 - HA ILE 19 3.00 +/- 0.03 94.514% * 65.6380% (1.00 4.36 120.32) = 97.135% kept QG2 VAL 18 - HA ILE 19 5.04 +/- 0.54 5.409% * 33.8236% (0.49 4.62 16.83) = 2.865% kept QG2 THR 46 - HA ILE 19 10.78 +/- 0.87 0.049% * 0.2008% (0.67 0.02 0.02) = 0.000% QG1 VAL 43 - HA ILE 19 11.92 +/- 0.40 0.025% * 0.0596% (0.20 0.02 0.02) = 0.000% QD2 LEU 104 - HA ILE 19 17.07 +/- 0.40 0.003% * 0.2780% (0.92 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 90 (4.18, 2.00, 37.78 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 120.3: * O T HA ILE 19 - HB ILE 19 3.02 +/- 0.01 99.989% * 99.3231% (1.00 4.75 120.32) = 100.000% kept T HA GLU- 25 - HB ILE 19 14.30 +/- 0.15 0.009% * 0.3495% (0.84 0.02 0.02) = 0.000% HA CYS 53 - HB ILE 19 18.92 +/- 0.78 0.002% * 0.3275% (0.78 0.02 0.02) = 0.000% Distance limit 4.20 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): 9 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 120.3: * O T HG12 ILE 19 - HB ILE 19 2.81 +/- 0.09 97.674% * 97.9400% (1.00 4.31 120.32) = 99.997% kept HB3 LYS+ 74 - HB ILE 19 5.46 +/- 0.41 2.127% * 0.1263% (0.28 0.02 3.68) = 0.003% QB ALA 61 - HB ILE 19 8.48 +/- 0.40 0.139% * 0.3299% (0.73 0.02 0.02) = 0.000% T HG LEU 80 - HB ILE 19 11.68 +/- 0.45 0.020% * 0.4344% (0.96 0.02 0.02) = 0.000% T HB3 LEU 67 - HB ILE 19 11.20 +/- 0.50 0.026% * 0.2212% (0.49 0.02 0.02) = 0.000% HB2 LEU 80 - HB ILE 19 13.92 +/- 0.52 0.007% * 0.2481% (0.55 0.02 0.02) = 0.000% QG LYS+ 66 - HB ILE 19 14.56 +/- 0.58 0.005% * 0.1071% (0.24 0.02 0.02) = 0.000% QB ALA 110 - HB ILE 19 19.98 +/- 0.65 0.001% * 0.4454% (0.98 0.02 0.02) = 0.000% HD3 LYS+ 121 - HB ILE 19 24.17 +/- 0.47 0.000% * 0.1475% (0.32 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 93 (1.25, 2.00, 37.78 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 120.3: * O T HG13 ILE 19 - HB ILE 19 2.30 +/- 0.24 99.375% * 97.9852% (1.00 4.00 120.32) = 99.998% kept T HG LEU 71 - HB ILE 19 6.44 +/- 1.09 0.487% * 0.3835% (0.78 0.02 0.02) = 0.002% HG2 LYS+ 74 - HB ILE 19 7.56 +/- 0.70 0.094% * 0.4092% (0.84 0.02 3.68) = 0.000% QG2 THR 39 - HB ILE 19 8.71 +/- 0.58 0.043% * 0.3268% (0.67 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB ILE 19 17.69 +/- 1.11 0.001% * 0.4324% (0.88 0.02 0.02) = 0.000% QB ALA 91 - HB ILE 19 20.26 +/- 1.14 0.000% * 0.3268% (0.67 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB ILE 19 19.39 +/- 0.69 0.000% * 0.1362% (0.28 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 94 (0.74, 2.00, 37.78 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.61, residual support = 120.3: * O T QD1 ILE 19 - HB ILE 19 2.87 +/- 0.23 98.593% * 98.7562% (1.00 3.61 120.32) = 99.996% kept QG2 VAL 18 - HB ILE 19 5.96 +/- 0.24 1.358% * 0.2662% (0.49 0.02 16.83) = 0.004% QG2 THR 46 - HB ILE 19 12.33 +/- 0.69 0.018% * 0.3647% (0.67 0.02 0.02) = 0.000% QG1 VAL 43 - HB ILE 19 11.47 +/- 0.61 0.027% * 0.1082% (0.20 0.02 0.02) = 0.000% QD2 LEU 104 - HB ILE 19 15.81 +/- 0.39 0.004% * 0.5048% (0.92 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 95 (4.18, 1.42, 27.25 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 120.3: * O T HA ILE 19 - HG12 ILE 19 2.50 +/- 0.39 99.897% * 99.0068% (1.00 5.31 120.32) = 100.000% kept HA GLU- 25 - HG LEU 80 9.04 +/- 1.23 0.070% * 0.1245% (0.33 0.02 0.02) = 0.000% T HA ILE 19 - HG LEU 80 11.13 +/- 0.63 0.026% * 0.1491% (0.40 0.02 0.02) = 0.000% HA GLU- 25 - HG12 ILE 19 16.49 +/- 0.17 0.002% * 0.3113% (0.84 0.02 0.02) = 0.000% HA CYS 53 - HG LEU 80 15.36 +/- 1.55 0.004% * 0.1167% (0.31 0.02 0.02) = 0.000% HA CYS 53 - HG12 ILE 19 18.42 +/- 1.10 0.001% * 0.2917% (0.78 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 96 (2.00, 1.42, 27.25 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 120.3: * O T HB ILE 19 - HG12 ILE 19 2.81 +/- 0.09 87.379% * 97.7485% (1.00 4.31 120.32) = 99.981% kept HB2 GLN 17 - HG12 ILE 19 4.01 +/- 0.35 12.179% * 0.1261% (0.28 0.02 0.02) = 0.018% QB GLU- 15 - HG12 ILE 19 7.62 +/- 0.51 0.238% * 0.1261% (0.28 0.02 0.02) = 0.000% HB3 GLU- 25 - HG LEU 80 8.92 +/- 1.44 0.174% * 0.0991% (0.22 0.02 0.02) = 0.000% T HB ILE 19 - HG LEU 80 11.68 +/- 0.45 0.018% * 0.1814% (0.40 0.02 0.02) = 0.000% HG2 PRO 68 - HG12 ILE 19 15.55 +/- 0.65 0.003% * 0.4445% (0.98 0.02 0.02) = 0.000% HB3 GLU- 25 - HG12 ILE 19 15.31 +/- 0.31 0.003% * 0.2476% (0.55 0.02 0.02) = 0.000% QB GLU- 114 - HG12 ILE 19 21.54 +/- 0.56 0.000% * 0.4445% (0.98 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 80 19.75 +/- 1.27 0.001% * 0.1778% (0.39 0.02 0.02) = 0.000% HB2 GLN 17 - HG LEU 80 15.94 +/- 0.83 0.003% * 0.0504% (0.11 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 80 21.38 +/- 0.97 0.000% * 0.1778% (0.39 0.02 0.02) = 0.000% QB GLU- 15 - HG LEU 80 17.60 +/- 0.74 0.002% * 0.0504% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG12 ILE 19 24.72 +/- 0.81 0.000% * 0.0897% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG LEU 80 23.41 +/- 1.38 0.000% * 0.0359% (0.08 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 97 (1.42, 1.42, 27.25 ppm): 2 diagonal assignments: * HG12 ILE 19 - HG12 ILE 19 (1.00) kept HG LEU 80 - HG LEU 80 (0.38) kept Peak 98 (1.25, 1.42, 27.25 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 120.3: * O T HG13 ILE 19 - HG12 ILE 19 1.75 +/- 0.00 99.937% * 97.2226% (1.00 4.31 120.32) = 100.000% kept HG2 LYS+ 74 - HG12 ILE 19 7.76 +/- 1.09 0.018% * 0.3768% (0.84 0.02 3.68) = 0.000% HG2 LYS+ 74 - HG LEU 80 7.80 +/- 1.55 0.029% * 0.1507% (0.33 0.02 0.02) = 0.000% T HG LEU 71 - HG12 ILE 19 8.55 +/- 1.22 0.011% * 0.3530% (0.78 0.02 0.02) = 0.000% QG2 THR 39 - HG12 ILE 19 10.48 +/- 0.69 0.002% * 0.3008% (0.67 0.02 0.02) = 0.000% QB ALA 91 - HG LEU 80 12.23 +/- 1.82 0.001% * 0.1203% (0.27 0.02 0.02) = 0.000% T HG13 ILE 19 - HG LEU 80 13.63 +/- 0.53 0.000% * 0.1804% (0.40 0.02 0.02) = 0.000% QG2 THR 39 - HG LEU 80 12.95 +/- 0.47 0.001% * 0.1203% (0.27 0.02 0.02) = 0.000% T HG LEU 71 - HG LEU 80 14.07 +/- 0.98 0.000% * 0.1412% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG12 ILE 19 19.67 +/- 1.09 0.000% * 0.3981% (0.88 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG LEU 80 18.34 +/- 1.12 0.000% * 0.1592% (0.35 0.02 0.02) = 0.000% QB ALA 91 - HG12 ILE 19 20.91 +/- 1.14 0.000% * 0.3008% (0.67 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG12 ILE 19 21.61 +/- 0.81 0.000% * 0.1254% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG LEU 80 21.87 +/- 0.53 0.000% * 0.0502% (0.11 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 99 (0.74, 1.42, 27.25 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 120.3: * O T QD1 ILE 19 - HG12 ILE 19 2.16 +/- 0.01 99.093% * 98.1187% (1.00 3.74 120.32) = 99.998% kept QG2 VAL 18 - HG12 ILE 19 5.19 +/- 0.60 0.740% * 0.2555% (0.49 0.02 16.83) = 0.002% QG2 THR 46 - HG LEU 80 8.20 +/- 1.35 0.052% * 0.1400% (0.27 0.02 0.02) = 0.000% QG1 VAL 43 - HG LEU 80 7.17 +/- 0.88 0.096% * 0.0415% (0.08 0.02 0.02) = 0.000% QG2 THR 46 - HG12 ILE 19 12.32 +/- 0.99 0.003% * 0.3500% (0.67 0.02 0.02) = 0.000% QG2 VAL 18 - HG LEU 80 10.52 +/- 1.04 0.009% * 0.1022% (0.19 0.02 0.02) = 0.000% T QD1 ILE 19 - HG LEU 80 11.73 +/- 0.52 0.004% * 0.2099% (0.40 0.02 0.02) = 0.000% QD2 LEU 104 - HG LEU 80 13.92 +/- 0.66 0.001% * 0.1938% (0.37 0.02 0.02) = 0.000% QG1 VAL 43 - HG12 ILE 19 12.96 +/- 0.51 0.002% * 0.1039% (0.20 0.02 0.02) = 0.000% QD2 LEU 104 - HG12 ILE 19 17.44 +/- 0.48 0.000% * 0.4845% (0.92 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 100 (4.18, 1.25, 27.25 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 120.3: * O T HA ILE 19 - HG13 ILE 19 3.49 +/- 0.36 99.593% * 99.1872% (1.00 4.75 120.32) = 100.000% kept T HA ILE 19 - HG LEU 71 9.29 +/- 1.12 0.375% * 0.0523% (0.13 0.02 0.02) = 0.000% HA GLU- 25 - HG13 ILE 19 16.41 +/- 0.09 0.010% * 0.3490% (0.84 0.02 0.02) = 0.000% T HA CYS 53 - HG13 ILE 19 19.34 +/- 0.75 0.004% * 0.3270% (0.78 0.02 0.02) = 0.000% HA GLU- 25 - HG LEU 71 15.39 +/- 0.72 0.016% * 0.0437% (0.10 0.02 0.02) = 0.000% HA CYS 53 - HG LEU 71 22.40 +/- 1.04 0.002% * 0.0409% (0.10 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 101 (2.00, 1.25, 27.25 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 120.3: * O T HB ILE 19 - HG13 ILE 19 2.30 +/- 0.24 95.476% * 98.1386% (1.00 4.00 120.32) = 99.994% kept HB2 GLN 17 - HG13 ILE 19 4.31 +/- 0.39 3.585% * 0.1364% (0.28 0.02 0.02) = 0.005% QB GLU- 15 - HG13 ILE 19 6.57 +/- 0.70 0.197% * 0.1364% (0.28 0.02 0.02) = 0.000% T HB ILE 19 - HG LEU 71 6.44 +/- 1.09 0.432% * 0.0614% (0.13 0.02 0.02) = 0.000% QB GLU- 15 - HG LEU 71 6.86 +/- 1.33 0.269% * 0.0171% (0.03 0.02 0.02) = 0.000% HG2 PRO 68 - HG13 ILE 19 14.65 +/- 0.84 0.002% * 0.4810% (0.98 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 71 11.01 +/- 0.59 0.010% * 0.0602% (0.12 0.02 0.02) = 0.000% HB2 GLN 17 - HG LEU 71 10.00 +/- 1.16 0.027% * 0.0171% (0.03 0.02 0.02) = 0.000% HB3 GLU- 25 - HG13 ILE 19 15.38 +/- 0.22 0.001% * 0.2680% (0.55 0.02 0.02) = 0.000% QB GLU- 114 - HG13 ILE 19 21.75 +/- 0.28 0.000% * 0.4810% (0.98 0.02 0.02) = 0.000% HB3 GLU- 25 - HG LEU 71 15.51 +/- 0.84 0.001% * 0.0335% (0.07 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 71 21.52 +/- 0.73 0.000% * 0.0602% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG13 ILE 19 25.16 +/- 0.48 0.000% * 0.0971% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG LEU 71 26.04 +/- 0.93 0.000% * 0.0121% (0.02 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 102 (1.42, 1.25, 27.25 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 120.3: * O T HG12 ILE 19 - HG13 ILE 19 1.75 +/- 0.00 99.927% * 97.6329% (1.00 4.31 120.32) = 100.000% kept HB3 LYS+ 74 - HG13 ILE 19 6.73 +/- 0.52 0.035% * 0.1259% (0.28 0.02 3.68) = 0.000% QB ALA 61 - HG13 ILE 19 7.98 +/- 0.53 0.013% * 0.3289% (0.73 0.02 0.02) = 0.000% T HG12 ILE 19 - HG LEU 71 8.55 +/- 1.22 0.011% * 0.0567% (0.13 0.02 0.02) = 0.000% HB3 LEU 67 - HG13 ILE 19 10.79 +/- 0.73 0.002% * 0.2205% (0.49 0.02 0.02) = 0.000% T HG LEU 80 - HG13 ILE 19 13.63 +/- 0.53 0.000% * 0.4330% (0.96 0.02 0.02) = 0.000% HB3 LEU 67 - HG LEU 71 9.04 +/- 0.64 0.006% * 0.0276% (0.06 0.02 0.02) = 0.000% QG LYS+ 66 - HG13 ILE 19 13.49 +/- 0.68 0.001% * 0.1068% (0.24 0.02 0.02) = 0.000% QB ALA 61 - HG LEU 71 11.61 +/- 0.73 0.001% * 0.0411% (0.09 0.02 0.02) = 0.000% HB2 LEU 80 - HG13 ILE 19 15.85 +/- 0.55 0.000% * 0.2473% (0.55 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG LEU 71 10.45 +/- 1.01 0.003% * 0.0158% (0.03 0.02 0.02) = 0.000% T HG LEU 80 - HG LEU 71 14.07 +/- 0.98 0.000% * 0.0542% (0.12 0.02 0.02) = 0.000% QB ALA 110 - HG13 ILE 19 20.35 +/- 0.67 0.000% * 0.4440% (0.98 0.02 0.02) = 0.000% HB2 LEU 80 - HG LEU 71 15.86 +/- 0.93 0.000% * 0.0309% (0.07 0.02 0.02) = 0.000% QG LYS+ 66 - HG LEU 71 14.63 +/- 0.65 0.000% * 0.0134% (0.03 0.02 0.02) = 0.000% HD3 LYS+ 121 - HG13 ILE 19 24.46 +/- 0.66 0.000% * 0.1471% (0.32 0.02 0.02) = 0.000% QB ALA 110 - HG LEU 71 21.77 +/- 0.75 0.000% * 0.0555% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 121 - HG LEU 71 21.67 +/- 0.73 0.000% * 0.0184% (0.04 0.02 0.02) = 0.000% Distance limit 2.54 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 (0.10) kept Peak 104 (0.74, 1.25, 27.25 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.61, residual support = 120.3: * O T QD1 ILE 19 - HG13 ILE 19 2.16 +/- 0.01 99.486% * 98.5348% (1.00 3.61 120.32) = 99.999% kept QG2 VAL 18 - HG13 ILE 19 5.72 +/- 0.40 0.323% * 0.2657% (0.49 0.02 16.83) = 0.001% T QD1 ILE 19 - HG LEU 71 7.15 +/- 1.23 0.155% * 0.0683% (0.13 0.02 0.02) = 0.000% QG2 THR 46 - HG13 ILE 19 13.07 +/- 0.80 0.002% * 0.3640% (0.67 0.02 0.02) = 0.000% QG2 VAL 18 - HG LEU 71 9.12 +/- 0.77 0.020% * 0.0332% (0.06 0.02 0.02) = 0.000% QG1 VAL 43 - HG13 ILE 19 12.87 +/- 0.61 0.002% * 0.1080% (0.20 0.02 0.02) = 0.000% QD2 LEU 104 - HG13 ILE 19 16.95 +/- 0.58 0.000% * 0.5039% (0.92 0.02 0.02) = 0.000% QD2 LEU 104 - HG LEU 71 12.72 +/- 0.76 0.003% * 0.0630% (0.12 0.02 0.02) = 0.000% QG1 VAL 43 - HG LEU 71 10.85 +/- 1.09 0.008% * 0.0135% (0.02 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 71 15.43 +/- 1.12 0.001% * 0.0455% (0.08 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 105 (4.18, 0.74, 12.33 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.36, residual support = 120.3: * T HA ILE 19 - QD1 ILE 19 3.00 +/- 0.03 99.984% * 99.2632% (1.00 4.36 120.32) = 100.000% kept HA GLU- 25 - QD1 ILE 19 13.49 +/- 0.25 0.012% * 0.3804% (0.84 0.02 0.02) = 0.000% HA CYS 53 - QD1 ILE 19 16.86 +/- 0.82 0.003% * 0.3564% (0.78 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 106 (2.00, 0.74, 12.33 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.61, residual support = 120.3: * O T HB ILE 19 - QD1 ILE 19 2.87 +/- 0.23 86.993% * 98.2267% (1.00 3.61 120.32) = 99.977% kept HB2 GLN 17 - QD1 ILE 19 4.29 +/- 0.77 11.838% * 0.1512% (0.28 0.02 0.02) = 0.021% QB GLU- 15 - QD1 ILE 19 6.04 +/- 0.50 1.144% * 0.1512% (0.28 0.02 0.02) = 0.002% HB3 GLU- 25 - QD1 ILE 19 12.43 +/- 0.35 0.015% * 0.2970% (0.55 0.02 0.02) = 0.000% HG2 PRO 68 - QD1 ILE 19 13.70 +/- 0.91 0.008% * 0.5331% (0.98 0.02 0.02) = 0.000% QB GLU- 114 - QD1 ILE 19 19.38 +/- 0.76 0.001% * 0.5331% (0.98 0.02 0.02) = 0.000% HB2 LYS+ 111 - QD1 ILE 19 22.24 +/- 0.89 0.000% * 0.1076% (0.20 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 107 (1.42, 0.74, 12.33 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 120.3: * O T HG12 ILE 19 - QD1 ILE 19 2.16 +/- 0.01 99.681% * 97.6325% (1.00 3.74 120.32) = 99.999% kept HB3 LYS+ 74 - QD1 ILE 19 6.10 +/- 0.47 0.218% * 0.1452% (0.28 0.02 3.68) = 0.000% QB ALA 61 - QD1 ILE 19 7.43 +/- 0.74 0.082% * 0.3792% (0.73 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 ILE 19 10.55 +/- 0.85 0.009% * 0.2542% (0.49 0.02 0.02) = 0.000% T HG LEU 80 - QD1 ILE 19 11.73 +/- 0.52 0.004% * 0.4992% (0.96 0.02 0.02) = 0.000% HB2 LEU 80 - QD1 ILE 19 13.70 +/- 0.63 0.002% * 0.2852% (0.55 0.02 0.02) = 0.000% QG LYS+ 66 - QD1 ILE 19 12.33 +/- 0.73 0.003% * 0.1231% (0.24 0.02 0.02) = 0.000% QB ALA 110 - QD1 ILE 19 17.79 +/- 0.79 0.000% * 0.5119% (0.98 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 ILE 19 22.00 +/- 0.92 0.000% * 0.1695% (0.32 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 108 (1.25, 0.74, 12.33 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.61, residual support = 120.3: * O T HG13 ILE 19 - QD1 ILE 19 2.16 +/- 0.01 99.770% * 97.7727% (1.00 3.61 120.32) = 99.999% kept T HG LEU 71 - QD1 ILE 19 7.15 +/- 1.23 0.156% * 0.4239% (0.78 0.02 0.02) = 0.001% HG2 LYS+ 74 - QD1 ILE 19 7.79 +/- 0.59 0.050% * 0.4524% (0.84 0.02 3.68) = 0.000% QG2 THR 39 - QD1 ILE 19 8.93 +/- 0.83 0.024% * 0.3612% (0.67 0.02 0.02) = 0.000% HG3 LYS+ 99 - QD1 ILE 19 17.09 +/- 1.23 0.000% * 0.4780% (0.88 0.02 0.02) = 0.000% QB ALA 91 - QD1 ILE 19 18.44 +/- 1.28 0.000% * 0.3612% (0.67 0.02 0.02) = 0.000% HG3 LYS+ 38 - QD1 ILE 19 18.13 +/- 0.99 0.000% * 0.1506% (0.28 0.02 0.02) = 0.000% Distance limit 3.42 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): 5 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 11.3: * O T QB ALA 20 - HA ALA 20 2.12 +/- 0.01 99.997% * 98.5589% (1.00 2.31 11.27) = 100.000% kept HB3 LEU 31 - HA ALA 20 13.37 +/- 0.39 0.002% * 0.3202% (0.38 0.02 0.02) = 0.000% HG13 ILE 119 - HA ALA 20 15.76 +/- 0.51 0.001% * 0.3664% (0.43 0.02 0.02) = 0.000% QG2 VAL 107 - HA ALA 20 16.23 +/- 0.53 0.001% * 0.2372% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 121 - HA ALA 20 24.12 +/- 0.36 0.000% * 0.5174% (0.61 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 112 (4.63, 1.14, 19.25 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 2.31, residual support = 11.3: * O T HA ALA 20 - QB ALA 20 2.12 +/- 0.01 100.000% *100.0000% (1.00 2.31 11.27) = 100.000% kept Distance limit 3.32 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): 2 chemical-shift based assignments, quality = 1.0, support = 2.9, residual support = 31.2: * O T HB2 CYS 21 - HA CYS 21 2.68 +/- 0.27 100.000% * 99.8086% (1.00 2.90 31.18) = 100.000% kept QE LYS+ 111 - HA CYS 21 25.61 +/- 0.71 0.000% * 0.1914% (0.28 0.02 0.02) = 0.000% Distance limit 3.32 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 = 0.43, support = 2.93, residual support = 31.2: * O T HB3 CYS 21 - HA CYS 21 2.71 +/- 0.15 99.999% * 99.7393% (0.43 2.93 31.18) = 100.000% kept HG2 MET 96 - HA CYS 21 18.64 +/- 0.49 0.001% * 0.2607% (0.16 0.02 0.02) = 0.000% Distance limit 3.94 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 = 0.43, support = 2.92, residual support = 31.2: * O T HB3 CYS 21 - HB2 CYS 21 1.75 +/- 0.00 100.000% * 99.7382% (0.43 2.92 31.18) = 100.000% kept HG2 MET 96 - HB2 CYS 21 16.35 +/- 0.69 0.000% * 0.2618% (0.16 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 121 (3.08, 2.60, 28.30 ppm): 2 chemical-shift based assignments, quality = 0.43, support = 2.92, residual support = 31.2: * O T HB2 CYS 21 - HB3 CYS 21 1.75 +/- 0.00 100.000% * 99.8098% (0.43 2.92 31.18) = 100.000% kept QE LYS+ 111 - HB3 CYS 21 25.34 +/- 1.07 0.000% * 0.1902% (0.12 0.02 0.02) = 0.000% Distance limit 2.76 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 (0.18) kept Peak 123 (4.68, 4.68, 56.96 ppm): 1 diagonal assignment: * HA HIS 22 - HA HIS 22 (0.78) kept Peak 124 (3.50, 4.68, 56.96 ppm): 2 chemical-shift based assignments, quality = 0.535, support = 2.31, residual support = 33.1: * O T HB2 HIS 22 - HA HIS 22 2.33 +/- 0.01 100.000% * 98.6006% (0.54 2.31 33.05) = 100.000% kept HA LEU 63 - HA HIS 22 21.95 +/- 0.24 0.000% * 1.3994% (0.88 0.02 0.02) = 0.000% Distance limit 3.93 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 = 0.882, support = 3.19, residual support = 33.1: * O T HB3 HIS 22 - HA HIS 22 3.00 +/- 0.01 100.000% * 99.5839% (0.88 3.19 33.05) = 100.000% kept HD3 ARG+ 54 - HA HIS 22 24.58 +/- 1.97 0.000% * 0.4161% (0.59 0.02 0.02) = 0.000% Distance limit 4.48 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 = 0.535, support = 2.31, residual support = 33.1: * O T HA HIS 22 - HB2 HIS 22 2.33 +/- 0.01 99.998% * 98.2067% (0.54 2.31 33.05) = 100.000% kept HA VAL 43 - HB2 HIS 22 15.01 +/- 0.20 0.001% * 0.8496% (0.54 0.02 0.02) = 0.000% HA ASN 69 - HB2 HIS 22 21.17 +/- 0.37 0.000% * 0.9437% (0.59 0.02 0.02) = 0.000% Distance limit 3.89 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 (0.37) kept Peak 128 (3.24, 3.50, 29.58 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 3.97, residual support = 33.1: * O T HB3 HIS 22 - HB2 HIS 22 1.75 +/- 0.00 100.000% * 99.6650% (0.61 3.97 33.05) = 100.000% kept HD3 ARG+ 54 - HB2 HIS 22 26.83 +/- 1.95 0.000% * 0.3350% (0.40 0.02 0.02) = 0.000% Distance limit 2.88 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 = 0.882, support = 3.19, residual support = 33.1: * O T HA HIS 22 - HB3 HIS 22 3.00 +/- 0.01 99.989% * 98.6949% (0.88 3.19 33.05) = 100.000% kept HA VAL 43 - HB3 HIS 22 13.88 +/- 0.19 0.010% * 0.6183% (0.88 0.02 0.02) = 0.000% HA ASN 69 - HB3 HIS 22 20.20 +/- 0.30 0.001% * 0.6868% (0.98 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 130 (3.50, 3.24, 29.58 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 3.97, residual support = 33.1: * O T HB2 HIS 22 - HB3 HIS 22 1.75 +/- 0.00 100.000% * 99.1800% (0.61 3.97 33.05) = 100.000% kept HA LEU 63 - HB3 HIS 22 23.01 +/- 0.25 0.000% * 0.8200% (1.00 0.02 0.02) = 0.000% Distance limit 2.89 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 (0.37) kept Peak 133 (1.28, 4.83, 58.62 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 2.0, residual support = 10.0: * O T QG2 THR 23 - HA THR 23 2.13 +/- 0.07 99.995% * 98.8055% (0.61 2.00 10.03) = 100.000% kept QB ALA 34 - HA THR 23 11.25 +/- 0.24 0.005% * 0.6602% (0.40 0.02 0.02) = 0.000% QG2 ILE 56 - HA THR 23 15.79 +/- 0.44 0.001% * 0.3715% (0.23 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA THR 23 21.95 +/- 0.34 0.000% * 0.1628% (0.10 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 134 (4.83, 1.28, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 2.0, residual support = 10.0: * O T HA THR 23 - QG2 THR 23 2.13 +/- 0.07 99.854% * 98.4068% (0.61 2.00 10.03) = 99.998% kept HA ASP- 78 - QG2 THR 23 6.44 +/- 0.36 0.146% * 1.5932% (0.98 0.02 0.02) = 0.002% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 135 (1.28, 1.28, 21.81 ppm): 1 diagonal assignment: * QG2 THR 23 - QG2 THR 23 (1.00) 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): 4 chemical-shift based assignments, quality = 1.0, support = 3.4, residual support = 59.2: * O T QG1 VAL 24 - HA VAL 24 2.51 +/- 0.45 99.912% * 98.9588% (1.00 3.40 59.20) = 100.000% kept HB3 LEU 31 - HA VAL 24 8.74 +/- 0.32 0.086% * 0.0958% (0.16 0.02 0.02) = 0.000% QG1 VAL 107 - HA VAL 24 16.86 +/- 0.34 0.002% * 0.3885% (0.67 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA VAL 24 23.86 +/- 0.40 0.000% * 0.5569% (0.96 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.01 A, kept. Peak 138 (3.77, 1.10, 23.10 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.4, residual support = 59.2: * O T HA VAL 24 - QG1 VAL 24 2.51 +/- 0.45 99.998% * 99.7796% (1.00 3.40 59.20) = 100.000% kept HA LYS+ 38 - QG1 VAL 24 16.24 +/- 0.64 0.002% * 0.2204% (0.38 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 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 (0.06) kept Peak 141 (2.20, 4.18, 61.45 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 122.7: * O T HB2 GLU- 25 - HA GLU- 25 3.00 +/- 0.04 99.956% * 98.9431% (1.00 4.97 122.69) = 100.000% kept T HB2 GLU- 25 - HA SER 82 12.21 +/- 0.55 0.023% * 0.0690% (0.17 0.02 0.02) = 0.000% QG GLN 17 - HA GLU- 25 18.16 +/- 1.49 0.002% * 0.3803% (0.96 0.02 0.02) = 0.000% HB VAL 70 - HA GLU- 25 21.26 +/- 0.42 0.001% * 0.3510% (0.88 0.02 0.02) = 0.000% HB2 MET 96 - HA SER 82 13.21 +/- 0.48 0.014% * 0.0192% (0.05 0.02 0.02) = 0.000% HB2 MET 96 - HA GLU- 25 17.64 +/- 0.50 0.002% * 0.1106% (0.28 0.02 0.02) = 0.000% QG GLN 17 - HA SER 82 22.16 +/- 1.26 0.001% * 0.0659% (0.17 0.02 0.02) = 0.000% HB VAL 70 - HA SER 82 23.63 +/- 0.66 0.000% * 0.0609% (0.15 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 142 (2.01, 4.18, 61.45 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 122.7: * O T HB3 GLU- 25 - HA GLU- 25 2.68 +/- 0.11 99.970% * 97.8477% (1.00 4.97 122.69) = 100.000% kept T HB3 GLU- 25 - HA SER 82 11.19 +/- 0.78 0.022% * 0.0682% (0.17 0.02 0.02) = 0.000% T HB ILE 19 - HA GLU- 25 14.30 +/- 0.15 0.004% * 0.2148% (0.55 0.02 0.02) = 0.000% QB GLU- 15 - HA GLU- 25 19.13 +/- 1.02 0.001% * 0.3472% (0.88 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLU- 25 20.12 +/- 0.32 0.001% * 0.3472% (0.88 0.02 0.02) = 0.000% HB ILE 19 - HA SER 82 19.51 +/- 0.50 0.001% * 0.0372% (0.09 0.02 0.02) = 0.000% QB GLU- 114 - HA GLU- 25 27.12 +/- 0.36 0.000% * 0.2624% (0.67 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 25 25.19 +/- 0.56 0.000% * 0.1690% (0.43 0.02 0.02) = 0.000% QB GLU- 15 - HA SER 82 24.25 +/- 1.05 0.000% * 0.0602% (0.15 0.02 0.02) = 0.000% HB2 GLN 17 - HA SER 82 24.24 +/- 0.72 0.000% * 0.0602% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLU- 25 32.06 +/- 0.55 0.000% * 0.3079% (0.78 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLU- 25 27.72 +/- 0.47 0.000% * 0.1277% (0.32 0.02 0.02) = 0.000% QB GLU- 114 - HA SER 82 23.42 +/- 0.39 0.000% * 0.0455% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA SER 82 27.99 +/- 0.75 0.000% * 0.0534% (0.14 0.02 0.02) = 0.000% HG2 PRO 68 - HA SER 82 27.51 +/- 0.87 0.000% * 0.0293% (0.07 0.02 0.02) = 0.000% HB3 PRO 68 - HA SER 82 30.22 +/- 0.80 0.000% * 0.0221% (0.06 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 143 (2.52, 4.18, 61.45 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 122.7: * O T HG2 GLU- 25 - HA GLU- 25 2.44 +/- 0.32 99.964% * 99.8171% (1.00 4.00 122.69) = 100.000% kept T HG2 GLU- 25 - HA SER 82 11.83 +/- 0.76 0.010% * 0.0865% (0.17 0.02 0.02) = 0.000% HB3 TRP 87 - HA SER 82 10.08 +/- 0.33 0.025% * 0.0142% (0.03 0.02 0.02) = 0.000% HB3 TRP 87 - HA GLU- 25 17.55 +/- 0.56 0.001% * 0.0821% (0.16 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 144 (2.33, 4.18, 61.45 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 3.41, residual support = 122.7: * O T HG3 GLU- 25 - HA GLU- 25 3.42 +/- 0.12 99.307% * 98.6976% (1.00 3.41 122.69) = 99.999% kept HB2 GLU- 79 - HA GLU- 25 9.05 +/- 1.02 0.380% * 0.1877% (0.32 0.02 0.02) = 0.001% HB2 GLU- 79 - HA SER 82 9.53 +/- 0.74 0.246% * 0.0325% (0.06 0.02 0.02) = 0.000% T HG3 GLU- 25 - HA SER 82 12.39 +/- 0.56 0.048% * 0.1003% (0.17 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 25 17.67 +/- 0.36 0.005% * 0.0951% (0.16 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 25 26.15 +/- 1.51 0.001% * 0.5103% (0.88 0.02 0.02) = 0.000% HG2 PRO 52 - HA SER 82 21.23 +/- 1.37 0.002% * 0.0885% (0.15 0.02 0.02) = 0.000% HG2 MET 92 - HA SER 82 17.32 +/- 1.38 0.007% * 0.0165% (0.03 0.02 0.02) = 0.000% QG GLU- 114 - HA GLU- 25 25.58 +/- 0.41 0.001% * 0.1363% (0.24 0.02 0.02) = 0.000% HG2 MET 92 - HA GLU- 25 24.46 +/- 0.90 0.001% * 0.0951% (0.16 0.02 0.02) = 0.000% QG GLU- 114 - HA SER 82 21.85 +/- 0.57 0.002% * 0.0236% (0.04 0.02 0.02) = 0.000% HG3 GLU- 36 - HA SER 82 22.55 +/- 0.88 0.001% * 0.0165% (0.03 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.06 A, kept. Peak 145 (4.18, 2.20, 28.95 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 122.7: * O T HA GLU- 25 - HB2 GLU- 25 3.00 +/- 0.04 99.959% * 99.3650% (1.00 4.97 122.69) = 100.000% kept HA ILE 19 - HB2 GLU- 25 12.77 +/- 0.37 0.017% * 0.3337% (0.84 0.02 0.02) = 0.000% T HA SER 82 - HB2 GLU- 25 12.21 +/- 0.55 0.023% * 0.1297% (0.32 0.02 0.02) = 0.000% HA CYS 53 - HB2 GLU- 25 23.85 +/- 0.69 0.000% * 0.1716% (0.43 0.02 0.02) = 0.000% Distance limit 3.82 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): 8 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 122.7: * O T HB3 GLU- 25 - HB2 GLU- 25 1.75 +/- 0.00 99.999% * 98.2260% (1.00 5.00 122.69) = 100.000% kept HB ILE 19 - HB2 GLU- 25 12.39 +/- 0.31 0.001% * 0.2146% (0.55 0.02 0.02) = 0.000% T QB GLU- 15 - HB2 GLU- 25 17.49 +/- 1.04 0.000% * 0.3467% (0.88 0.02 0.02) = 0.000% T HB2 GLN 17 - HB2 GLU- 25 18.18 +/- 0.42 0.000% * 0.3467% (0.88 0.02 0.02) = 0.000% HG2 PRO 68 - HB2 GLU- 25 24.54 +/- 0.59 0.000% * 0.1688% (0.43 0.02 0.02) = 0.000% QB GLU- 114 - HB2 GLU- 25 27.33 +/- 0.30 0.000% * 0.2621% (0.67 0.02 0.02) = 0.000% T HB3 PRO 68 - HB2 GLU- 25 26.90 +/- 0.50 0.000% * 0.1276% (0.32 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB2 GLU- 25 32.06 +/- 0.53 0.000% * 0.3075% (0.78 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 148 (2.52, 2.20, 28.95 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 122.7: * O T HG2 GLU- 25 - HB2 GLU- 25 2.73 +/- 0.26 99.999% * 99.9238% (1.00 4.31 122.69) = 100.000% kept HB3 TRP 87 - HB2 GLU- 25 19.24 +/- 0.42 0.001% * 0.0762% (0.16 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 149 (2.33, 2.20, 28.95 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 122.7: * O T HG3 GLU- 25 - HB2 GLU- 25 2.67 +/- 0.15 99.900% * 99.0612% (1.00 3.74 122.69) = 100.000% kept HB2 GLU- 79 - HB2 GLU- 25 8.86 +/- 0.82 0.098% * 0.1720% (0.32 0.02 0.02) = 0.000% HG3 GLU- 36 - HB2 GLU- 25 18.11 +/- 0.33 0.001% * 0.0871% (0.16 0.02 0.02) = 0.000% HG2 PRO 52 - HB2 GLU- 25 26.10 +/- 1.43 0.000% * 0.4676% (0.88 0.02 0.02) = 0.000% QG GLU- 114 - HB2 GLU- 25 25.86 +/- 0.31 0.000% * 0.1249% (0.24 0.02 0.02) = 0.000% HG2 MET 92 - HB2 GLU- 25 25.20 +/- 0.74 0.000% * 0.0871% (0.16 0.02 0.02) = 0.000% Distance limit 3.13 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 = 4.97, residual support = 122.7: * O T HA GLU- 25 - HB3 GLU- 25 2.68 +/- 0.11 99.972% * 99.3650% (1.00 4.97 122.69) = 100.000% kept T HA SER 82 - HB3 GLU- 25 11.19 +/- 0.78 0.022% * 0.1297% (0.32 0.02 0.02) = 0.000% T HA ILE 19 - HB3 GLU- 25 13.52 +/- 0.27 0.006% * 0.3337% (0.84 0.02 0.02) = 0.000% HA CYS 53 - HB3 GLU- 25 23.53 +/- 0.88 0.000% * 0.1716% (0.43 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 151 (2.20, 2.01, 28.95 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 122.7: * O T HB2 GLU- 25 - HB3 GLU- 25 1.75 +/- 0.00 100.000% * 99.1605% (1.00 5.00 122.69) = 100.000% kept T QG GLN 17 - HB3 GLU- 25 17.28 +/- 1.56 0.000% * 0.3792% (0.96 0.02 0.02) = 0.000% T HB VAL 70 - HB3 GLU- 25 21.67 +/- 0.31 0.000% * 0.3500% (0.88 0.02 0.02) = 0.000% HB2 MET 96 - HB3 GLU- 25 18.68 +/- 0.51 0.000% * 0.1103% (0.28 0.02 0.02) = 0.000% Distance limit 2.47 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): 2 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 122.7: * O T HG2 GLU- 25 - HB3 GLU- 25 2.91 +/- 0.13 99.998% * 99.9238% (1.00 4.31 122.69) = 100.000% kept HB3 TRP 87 - HB3 GLU- 25 18.75 +/- 0.65 0.002% * 0.0762% (0.16 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 154 (2.33, 2.01, 28.95 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 122.7: * O T HG3 GLU- 25 - HB3 GLU- 25 2.35 +/- 0.09 99.893% * 99.0620% (1.00 3.74 122.69) = 100.000% kept HB2 GLU- 79 - HB3 GLU- 25 7.79 +/- 0.89 0.106% * 0.1719% (0.32 0.02 0.02) = 0.000% HG2 PRO 52 - HB3 GLU- 25 25.54 +/- 1.58 0.000% * 0.4672% (0.88 0.02 0.02) = 0.000% HG3 GLU- 36 - HB3 GLU- 25 19.30 +/- 0.44 0.000% * 0.0871% (0.16 0.02 0.02) = 0.000% HG2 MET 92 - HB3 GLU- 25 24.45 +/- 0.86 0.000% * 0.0871% (0.16 0.02 0.02) = 0.000% T QG GLU- 114 - HB3 GLU- 25 25.90 +/- 0.52 0.000% * 0.1248% (0.24 0.02 0.02) = 0.000% Distance limit 2.64 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 = 4.0, residual support = 122.7: * O T HA GLU- 25 - HG2 GLU- 25 2.44 +/- 0.32 99.988% * 99.2115% (1.00 4.00 122.69) = 100.000% kept T HA SER 82 - HG2 GLU- 25 11.83 +/- 0.76 0.010% * 0.1610% (0.32 0.02 0.02) = 0.000% HA ILE 19 - HG2 GLU- 25 15.31 +/- 0.48 0.002% * 0.4143% (0.84 0.02 0.02) = 0.000% HA CYS 53 - HG2 GLU- 25 25.68 +/- 1.03 0.000% * 0.2131% (0.43 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 156 (2.20, 2.52, 37.82 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 122.7: * O T HB2 GLU- 25 - HG2 GLU- 25 2.73 +/- 0.26 99.998% * 99.0281% (1.00 4.31 122.69) = 100.000% kept QG GLN 17 - HG2 GLU- 25 18.62 +/- 1.67 0.001% * 0.4390% (0.96 0.02 0.02) = 0.000% HB VAL 70 - HG2 GLU- 25 22.52 +/- 0.51 0.000% * 0.4052% (0.88 0.02 0.02) = 0.000% HB2 MET 96 - HG2 GLU- 25 19.75 +/- 0.65 0.001% * 0.1277% (0.28 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 157 (2.01, 2.52, 37.82 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 122.7: * O T HB3 GLU- 25 - HG2 GLU- 25 2.91 +/- 0.13 99.991% * 97.9494% (1.00 4.31 122.69) = 100.000% kept HB ILE 19 - HG2 GLU- 25 14.84 +/- 0.44 0.006% * 0.2480% (0.55 0.02 0.02) = 0.000% QB GLU- 15 - HG2 GLU- 25 19.43 +/- 1.14 0.001% * 0.4008% (0.88 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 GLU- 25 20.69 +/- 0.54 0.001% * 0.4008% (0.88 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 GLU- 25 26.38 +/- 0.67 0.000% * 0.1951% (0.43 0.02 0.02) = 0.000% QB GLU- 114 - HG2 GLU- 25 28.80 +/- 0.61 0.000% * 0.3029% (0.67 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 GLU- 25 28.82 +/- 0.59 0.000% * 0.1474% (0.32 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG2 GLU- 25 33.83 +/- 0.84 0.000% * 0.3555% (0.78 0.02 0.02) = 0.000% Distance limit 3.40 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): 6 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 122.7: * O T HG3 GLU- 25 - HG2 GLU- 25 1.75 +/- 0.00 99.993% * 98.9415% (1.00 3.31 122.69) = 100.000% kept HB2 GLU- 79 - HG2 GLU- 25 9.94 +/- 1.54 0.007% * 0.1939% (0.32 0.02 0.02) = 0.000% HG3 GLU- 36 - HG2 GLU- 25 18.36 +/- 0.72 0.000% * 0.0983% (0.16 0.02 0.02) = 0.000% HG2 PRO 52 - HG2 GLU- 25 27.66 +/- 1.69 0.000% * 0.5272% (0.88 0.02 0.02) = 0.000% QG GLU- 114 - HG2 GLU- 25 27.28 +/- 0.58 0.000% * 0.1408% (0.24 0.02 0.02) = 0.000% HG2 MET 92 - HG2 GLU- 25 26.25 +/- 1.34 0.000% * 0.0983% (0.16 0.02 0.02) = 0.000% Distance limit 2.45 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 = 3.41, residual support = 122.7: * O T HA GLU- 25 - HG3 GLU- 25 3.42 +/- 0.12 99.937% * 99.0774% (1.00 3.41 122.69) = 100.000% kept T HA SER 82 - HG3 GLU- 25 12.39 +/- 0.56 0.048% * 0.1884% (0.32 0.02 0.02) = 0.000% HA ILE 19 - HG3 GLU- 25 15.10 +/- 0.32 0.014% * 0.4848% (0.84 0.02 0.02) = 0.000% HA CYS 53 - HG3 GLU- 25 25.54 +/- 0.74 0.001% * 0.2493% (0.43 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.03 A, kept. Peak 161 (2.20, 2.33, 37.82 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 122.7: * O T HB2 GLU- 25 - HG3 GLU- 25 2.67 +/- 0.15 99.998% * 98.8806% (1.00 3.74 122.69) = 100.000% kept QG GLN 17 - HG3 GLU- 25 18.59 +/- 1.66 0.001% * 0.5056% (0.96 0.02 0.02) = 0.000% HB VAL 70 - HG3 GLU- 25 23.28 +/- 0.39 0.000% * 0.4667% (0.88 0.02 0.02) = 0.000% HB2 MET 96 - HG3 GLU- 25 20.58 +/- 0.46 0.001% * 0.1471% (0.28 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.03 A, kept. Peak 162 (2.01, 2.33, 37.82 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 122.7: * O T HB3 GLU- 25 - HG3 GLU- 25 2.35 +/- 0.09 99.998% * 97.6439% (1.00 3.74 122.69) = 100.000% kept HB ILE 19 - HG3 GLU- 25 14.89 +/- 0.32 0.002% * 0.2850% (0.55 0.02 0.02) = 0.000% QB GLU- 15 - HG3 GLU- 25 19.66 +/- 1.04 0.000% * 0.4605% (0.88 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 GLU- 25 20.60 +/- 0.41 0.000% * 0.4605% (0.88 0.02 0.02) = 0.000% HG2 PRO 68 - HG3 GLU- 25 27.14 +/- 0.57 0.000% * 0.2242% (0.43 0.02 0.02) = 0.000% T QB GLU- 114 - HG3 GLU- 25 29.23 +/- 0.38 0.000% * 0.3481% (0.67 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG3 GLU- 25 34.14 +/- 0.60 0.000% * 0.4084% (0.78 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 GLU- 25 29.51 +/- 0.48 0.000% * 0.1694% (0.32 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 163 (2.52, 2.33, 37.82 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 122.7: * O T HG2 GLU- 25 - HG3 GLU- 25 1.75 +/- 0.00 100.000% * 99.9008% (1.00 3.31 122.69) = 100.000% kept HB3 TRP 87 - HG3 GLU- 25 20.48 +/- 0.46 0.000% * 0.0992% (0.16 0.02 0.02) = 0.000% Distance limit 2.45 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 = 0.02, residual support = 17.5: * O T HB THR 26 - HA THR 26 3.02 +/- 0.01 99.999% * 40.9534% (1.00 0.02 17.52) = 100.000% kept HA ASP- 62 - HA THR 26 23.59 +/- 0.32 0.000% * 34.2071% (0.84 0.02 0.02) = 0.000% HA SER 117 - HA THR 26 28.44 +/- 0.28 0.000% * 24.8395% (0.61 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 20 structures by 0.52 A, eliminated. Peak unassigned. Peak 167 (1.50, 4.15, 66.74 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.25, residual support = 17.5: * O T QG2 THR 26 - HA THR 26 2.69 +/- 0.04 99.989% * 97.3509% (1.00 2.25 17.52) = 100.000% kept HB2 LYS+ 74 - HA THR 26 12.45 +/- 0.59 0.011% * 0.6773% (0.78 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA THR 26 21.35 +/- 1.27 0.000% * 0.8482% (0.98 0.02 0.02) = 0.000% QD LYS+ 66 - HA THR 26 23.17 +/- 0.68 0.000% * 0.3248% (0.38 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA THR 26 27.96 +/- 0.32 0.000% * 0.7988% (0.92 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 168 (4.15, 4.23, 69.37 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 0.02, residual support = 17.5: * O T HA THR 26 - HB THR 26 3.02 +/- 0.01 99.977% * 40.1231% (1.00 0.02 17.52) = 99.995% kept HA ALA 34 - HB THR 26 12.69 +/- 0.33 0.019% * 7.9403% (0.20 0.02 0.02) = 0.004% HA1 GLY 101 - HB THR 26 18.16 +/- 2.53 0.004% * 17.2352% (0.43 0.02 0.02) = 0.002% HA CYS 53 - HB THR 26 22.26 +/- 0.64 0.001% * 7.9403% (0.20 0.02 0.02) = 0.000% HA GLU- 114 - HB THR 26 28.05 +/- 0.32 0.000% * 26.7612% (0.67 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 20 structures by 0.38 A, eliminated. Peak unassigned. 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): 5 chemical-shift based assignments, quality = 1.0, support = 2.96, residual support = 17.5: * O T QG2 THR 26 - HB THR 26 2.15 +/- 0.01 99.987% * 97.9715% (1.00 2.96 17.52) = 100.000% kept HB2 LYS+ 74 - HB THR 26 9.74 +/- 0.63 0.013% * 0.5186% (0.78 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB THR 26 19.03 +/- 1.28 0.000% * 0.6495% (0.98 0.02 0.02) = 0.000% QD LYS+ 66 - HB THR 26 21.39 +/- 0.69 0.000% * 0.2487% (0.38 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB THR 26 27.13 +/- 0.33 0.000% * 0.6117% (0.92 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 171 (4.15, 1.50, 23.02 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.25, residual support = 17.5: * O T HA THR 26 - QG2 THR 26 2.69 +/- 0.04 99.903% * 98.6908% (1.00 2.25 17.52) = 100.000% kept HA ALA 34 - QG2 THR 26 8.75 +/- 0.33 0.088% * 0.1736% (0.20 0.02 0.02) = 0.000% HA1 GLY 101 - QG2 THR 26 14.07 +/- 2.05 0.009% * 0.3768% (0.43 0.02 0.02) = 0.000% HA GLU- 114 - QG2 THR 26 22.90 +/- 0.33 0.000% * 0.5851% (0.67 0.02 0.02) = 0.000% HA CYS 53 - QG2 THR 26 19.13 +/- 0.55 0.001% * 0.1736% (0.20 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 172 (4.23, 1.50, 23.02 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 2.96, residual support = 17.5: * O T HB THR 26 - QG2 THR 26 2.15 +/- 0.01 100.000% * 99.0343% (1.00 2.96 17.52) = 100.000% kept HA ASP- 62 - QG2 THR 26 17.24 +/- 0.35 0.000% * 0.5595% (0.84 0.02 0.02) = 0.000% HA SER 117 - QG2 THR 26 21.83 +/- 0.37 0.000% * 0.4063% (0.61 0.02 0.02) = 0.000% Distance limit 2.95 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 = 89.6: * O T HB2 TRP 27 - HA TRP 27 3.01 +/- 0.01 99.976% * 99.4780% (1.00 4.44 89.58) = 100.000% kept HA THR 77 - HA TRP 27 12.17 +/- 0.31 0.023% * 0.0737% (0.16 0.02 0.02) = 0.000% HD2 PRO 93 - HA TRP 27 21.53 +/- 0.43 0.001% * 0.4482% (1.00 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 176 (2.99, 4.49, 60.67 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 89.6: * O T HB3 TRP 27 - HA TRP 27 2.35 +/- 0.03 99.992% * 99.2018% (1.00 4.44 89.58) = 100.000% kept HB2 PHE 97 - HA TRP 27 14.66 +/- 0.35 0.002% * 0.4445% (1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HA TRP 27 12.93 +/- 0.47 0.004% * 0.0735% (0.16 0.02 0.02) = 0.000% HB3 PHE 60 - HA TRP 27 14.15 +/- 0.35 0.002% * 0.0884% (0.20 0.02 0.02) = 0.000% QE LYS+ 106 - HA TRP 27 17.71 +/- 0.89 0.001% * 0.1919% (0.43 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 = 89.6: * O T HA TRP 27 - HB2 TRP 27 3.01 +/- 0.01 99.995% * 99.2498% (1.00 4.44 89.58) = 100.000% kept HA ALA 91 - HB2 TRP 27 17.70 +/- 2.44 0.004% * 0.3735% (0.84 0.02 0.02) = 0.000% HA VAL 107 - HB2 TRP 27 20.67 +/- 0.23 0.001% * 0.2712% (0.61 0.02 0.02) = 0.000% HA PRO 52 - HB2 TRP 27 24.15 +/- 0.59 0.000% * 0.1054% (0.24 0.02 0.02) = 0.000% Distance limit 3.91 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): 5 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 89.6: * O T HB3 TRP 27 - HB2 TRP 27 1.75 +/- 0.00 99.999% * 99.2867% (1.00 4.97 89.58) = 100.000% kept HB2 PHE 97 - HB2 TRP 27 15.44 +/- 0.28 0.000% * 0.3972% (1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HB2 TRP 27 14.59 +/- 0.30 0.000% * 0.0790% (0.20 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 TRP 27 14.71 +/- 0.33 0.000% * 0.0657% (0.16 0.02 0.02) = 0.000% QE LYS+ 106 - HB2 TRP 27 17.71 +/- 0.85 0.000% * 0.1715% (0.43 0.02 0.02) = 0.000% Distance limit 2.89 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 = 89.6: * O T HA TRP 27 - HB3 TRP 27 2.35 +/- 0.03 99.999% * 99.2503% (1.00 4.44 89.58) = 100.000% kept HA ALA 91 - HB3 TRP 27 17.90 +/- 2.44 0.001% * 0.3733% (0.84 0.02 0.02) = 0.000% HA VAL 107 - HB3 TRP 27 19.88 +/- 0.23 0.000% * 0.2711% (0.61 0.02 0.02) = 0.000% HA PRO 52 - HB3 TRP 27 23.34 +/- 0.55 0.000% * 0.1054% (0.24 0.02 0.02) = 0.000% Distance limit 3.53 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 = 89.6: * O T HB2 TRP 27 - HB3 TRP 27 1.75 +/- 0.00 99.997% * 99.5340% (1.00 4.97 89.58) = 100.000% kept HA THR 77 - HB3 TRP 27 9.92 +/- 0.31 0.003% * 0.0658% (0.16 0.02 0.02) = 0.000% HD2 PRO 93 - HB3 TRP 27 19.61 +/- 0.46 0.000% * 0.4002% (1.00 0.02 0.02) = 0.000% Distance limit 2.88 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): 6 chemical-shift based assignments, quality = 1.0, support = 4.12, residual support = 94.3: * O T HB2 ASN 28 - HA ASN 28 3.04 +/- 0.02 99.595% * 98.6169% (1.00 4.12 94.33) = 99.999% kept QE LYS+ 33 - HA ASN 28 9.48 +/- 1.07 0.139% * 0.4582% (0.96 0.02 0.02) = 0.001% HB2 ASP- 86 - HA ASN 28 9.32 +/- 0.47 0.128% * 0.2907% (0.61 0.02 0.02) = 0.000% T HB2 ASN 35 - HA ASN 28 9.26 +/- 0.48 0.132% * 0.0788% (0.16 0.02 0.02) = 0.000% HB2 ASP- 78 - HA ASN 28 15.57 +/- 0.70 0.006% * 0.1130% (0.24 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASN 28 21.48 +/- 1.00 0.001% * 0.4424% (0.92 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 185 (2.73, 4.13, 56.27 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.13, residual support = 94.3: * O T HB3 ASN 28 - HA ASN 28 2.65 +/- 0.05 99.185% * 99.5186% (1.00 4.13 94.33) = 99.997% kept HG2 GLN 30 - HA ASN 28 6.65 +/- 1.01 0.815% * 0.4022% (0.84 0.02 1.53) = 0.003% QE LYS+ 121 - HA ASN 28 23.15 +/- 0.53 0.000% * 0.0792% (0.16 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 186 (4.13, 2.93, 38.30 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.12, residual support = 94.3: * O T HA ASN 28 - HB2 ASN 28 3.04 +/- 0.02 96.312% * 98.1023% (1.00 4.12 94.33) = 99.998% kept HA ALA 34 - HB2 ASN 35 5.67 +/- 0.25 2.366% * 0.0480% (0.10 0.02 18.28) = 0.001% HA1 GLY 101 - HB2 ASN 35 7.01 +/- 1.12 1.160% * 0.0330% (0.07 0.02 0.02) = 0.000% HA ALA 34 - HB2 ASN 28 12.67 +/- 0.25 0.019% * 0.4207% (0.88 0.02 0.02) = 0.000% T HA ASN 28 - HB2 ASN 35 9.26 +/- 0.48 0.127% * 0.0544% (0.11 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 ASN 28 15.03 +/- 2.31 0.012% * 0.2892% (0.61 0.02 0.02) = 0.000% HA LEU 115 - HB2 ASN 28 24.87 +/- 0.33 0.000% * 0.4744% (1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HB2 ASN 28 27.03 +/- 0.69 0.000% * 0.1789% (0.38 0.02 0.02) = 0.000% HA LEU 115 - HB2 ASN 35 22.88 +/- 0.36 0.001% * 0.0541% (0.11 0.02 0.02) = 0.000% HA ALA 124 - HB2 ASN 35 18.32 +/- 1.08 0.002% * 0.0128% (0.03 0.02 0.02) = 0.000% HA ALA 124 - HB2 ASN 28 26.31 +/- 0.90 0.000% * 0.1124% (0.24 0.02 0.02) = 0.000% HA GLU- 114 - HB2 ASN 28 29.35 +/- 0.39 0.000% * 0.1789% (0.38 0.02 0.02) = 0.000% HA GLU- 114 - HB2 ASN 35 26.25 +/- 0.37 0.000% * 0.0204% (0.04 0.02 0.02) = 0.000% HA ARG+ 54 - HB2 ASN 35 30.12 +/- 0.69 0.000% * 0.0204% (0.04 0.02 0.02) = 0.000% Distance limit 3.72 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 (0.02) kept Peak 188 (2.73, 2.93, 38.30 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.11, residual support = 94.3: * O T HB3 ASN 28 - HB2 ASN 28 1.75 +/- 0.00 99.969% * 99.5217% (1.00 5.11 94.33) = 100.000% kept HG2 GLN 30 - HB2 ASN 28 7.22 +/- 0.61 0.025% * 0.3253% (0.84 0.02 1.53) = 0.000% HG2 GLN 30 - HB2 ASN 35 9.96 +/- 1.11 0.004% * 0.0371% (0.10 0.02 0.02) = 0.000% T HB3 ASN 28 - HB2 ASN 35 10.39 +/- 0.40 0.002% * 0.0444% (0.11 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 ASN 28 25.59 +/- 0.46 0.000% * 0.0641% (0.16 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 ASN 35 20.21 +/- 0.50 0.000% * 0.0073% (0.02 0.02 0.02) = 0.000% Distance limit 2.58 A violated in 0 structures by 0.00 A, kept. Peak 189 (4.13, 2.73, 38.30 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.13, residual support = 94.3: * O T HA ASN 28 - HB3 ASN 28 2.65 +/- 0.05 99.981% * 98.3487% (1.00 4.13 94.33) = 100.000% kept HA ALA 34 - HB3 ASN 28 12.47 +/- 0.21 0.009% * 0.4199% (0.88 0.02 0.02) = 0.000% HA1 GLY 101 - HB3 ASN 28 13.98 +/- 2.19 0.009% * 0.2886% (0.61 0.02 0.02) = 0.000% HA LEU 115 - HB3 ASN 28 25.14 +/- 0.32 0.000% * 0.4734% (1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HB3 ASN 28 28.01 +/- 0.62 0.000% * 0.1786% (0.38 0.02 0.02) = 0.000% HA ALA 124 - HB3 ASN 28 26.18 +/- 0.91 0.000% * 0.1122% (0.24 0.02 0.02) = 0.000% HA GLU- 114 - HB3 ASN 28 29.51 +/- 0.40 0.000% * 0.1786% (0.38 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 190 (2.93, 2.73, 38.30 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.11, residual support = 94.3: * O T HB2 ASN 28 - HB3 ASN 28 1.75 +/- 0.00 99.991% * 98.8832% (1.00 5.11 94.33) = 100.000% kept QE LYS+ 33 - HB3 ASN 28 9.69 +/- 1.20 0.005% * 0.3699% (0.96 0.02 0.02) = 0.000% HB2 ASP- 86 - HB3 ASN 28 11.13 +/- 0.50 0.002% * 0.2347% (0.61 0.02 0.02) = 0.000% T HB2 ASN 35 - HB3 ASN 28 10.39 +/- 0.40 0.002% * 0.0636% (0.16 0.02 0.02) = 0.000% HB2 ASP- 78 - HB3 ASN 28 16.47 +/- 0.83 0.000% * 0.0912% (0.24 0.02 0.02) = 0.000% QE LYS+ 65 - HB3 ASN 28 23.20 +/- 1.05 0.000% * 0.3572% (0.92 0.02 0.02) = 0.000% Distance limit 2.60 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 (0.99) kept HA LYS+ 33 - HA LYS+ 33 (0.23) kept HA GLN 32 - HA GLN 32 (0.01) kept Peak 193 (2.25, 4.00, 59.66 ppm): 18 chemical-shift based assignments, quality = 0.995, support = 5.0, residual support = 74.4: * O T HB2 GLU- 29 - HA GLU- 29 2.78 +/- 0.12 99.216% * 98.6400% (1.00 5.00 74.41) = 99.999% kept T HB2 GLU- 29 - HA LYS+ 33 7.01 +/- 0.74 0.491% * 0.1012% (0.26 0.02 0.02) = 0.001% T HB2 GLU- 29 - HA GLN 32 7.45 +/- 0.30 0.284% * 0.0325% (0.08 0.02 0.95) = 0.000% HB3 ASP- 76 - HA GLU- 29 16.62 +/- 1.04 0.002% * 0.0649% (0.16 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLU- 29 21.51 +/- 0.44 0.000% * 0.1695% (0.43 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLU- 29 23.42 +/- 0.39 0.000% * 0.2393% (0.60 0.02 0.02) = 0.000% QG GLN 90 - HA GLU- 29 20.39 +/- 1.26 0.001% * 0.0649% (0.16 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 29 27.55 +/- 1.38 0.000% * 0.3772% (0.95 0.02 0.02) = 0.000% HB2 ASP- 105 - HA LYS+ 33 20.08 +/- 0.40 0.001% * 0.0435% (0.11 0.02 0.02) = 0.000% HG12 ILE 119 - HA LYS+ 33 21.85 +/- 0.49 0.000% * 0.0614% (0.15 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLN 32 18.62 +/- 0.37 0.001% * 0.0140% (0.04 0.02 0.02) = 0.000% HB3 ASP- 76 - HA LYS+ 33 20.78 +/- 0.91 0.001% * 0.0167% (0.04 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLN 32 21.66 +/- 0.47 0.000% * 0.0197% (0.05 0.02 0.02) = 0.000% HG3 MET 92 - HA LYS+ 33 30.52 +/- 1.17 0.000% * 0.0968% (0.24 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLN 32 19.39 +/- 0.92 0.001% * 0.0053% (0.01 0.02 0.02) = 0.000% QG GLN 90 - HA LYS+ 33 24.21 +/- 1.13 0.000% * 0.0167% (0.04 0.02 0.02) = 0.000% HG3 MET 92 - HA GLN 32 27.75 +/- 1.38 0.000% * 0.0311% (0.08 0.02 0.02) = 0.000% QG GLN 90 - HA GLN 32 21.07 +/- 1.17 0.001% * 0.0053% (0.01 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 194 (2.16, 4.00, 59.66 ppm): 15 chemical-shift based assignments, quality = 0.736, support = 3.99, residual support = 74.4: O HB3 GLU- 29 - HA GLU- 29 2.94 +/- 0.03 47.412% * 39.6375% (0.60 4.11 74.41) = 66.099% kept * O HG3 GLU- 29 - HA GLU- 29 3.52 +/- 0.09 16.183% * 59.5221% (1.00 3.74 74.41) = 33.880% kept QB GLU- 36 - HA LYS+ 33 3.12 +/- 0.21 34.351% * 0.0161% (0.05 0.02 0.02) = 0.020% HG3 GLU- 29 - HA LYS+ 33 8.12 +/- 0.55 0.117% * 0.0816% (0.26 0.02 0.02) = 0.000% QB GLU- 36 - HA GLN 32 5.28 +/- 0.22 1.471% * 0.0052% (0.02 0.02 0.02) = 0.000% HB3 GLU- 29 - HA LYS+ 33 8.18 +/- 0.52 0.115% * 0.0495% (0.15 0.02 0.02) = 0.000% QB GLU- 36 - HA GLU- 29 8.44 +/- 0.28 0.086% * 0.0629% (0.20 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLN 32 8.45 +/- 0.26 0.086% * 0.0262% (0.08 0.02 0.95) = 0.000% HB2 LYS+ 38 - HA LYS+ 33 9.39 +/- 0.45 0.048% * 0.0397% (0.12 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLN 32 8.09 +/- 0.21 0.112% * 0.0159% (0.05 0.02 0.95) = 0.000% HB2 LYS+ 38 - HA GLU- 29 15.27 +/- 0.33 0.002% * 0.1548% (0.48 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLN 32 11.03 +/- 0.15 0.017% * 0.0128% (0.04 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLU- 29 23.04 +/- 1.27 0.000% * 0.2806% (0.88 0.02 0.02) = 0.000% HB2 GLN 90 - HA LYS+ 33 27.23 +/- 1.07 0.000% * 0.0720% (0.23 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLN 32 23.67 +/- 1.02 0.000% * 0.0231% (0.07 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.03 A, kept. Peak 195 (2.43, 4.00, 59.66 ppm): 15 chemical-shift based assignments, quality = 0.995, support = 4.54, residual support = 74.4: * O T HG2 GLU- 29 - HA GLU- 29 2.27 +/- 0.21 99.672% * 98.6891% (1.00 4.54 74.41) = 100.000% kept T HG2 GLU- 29 - HA LYS+ 33 7.34 +/- 0.62 0.170% * 0.1116% (0.26 0.02 0.02) = 0.000% T HG2 GLU- 29 - HA GLN 32 6.99 +/- 0.34 0.147% * 0.0358% (0.08 0.02 0.95) = 0.000% HB3 ASP- 86 - HA GLU- 29 13.14 +/- 0.65 0.004% * 0.4014% (0.92 0.02 0.02) = 0.000% HB3 ASP- 86 - HA GLN 32 12.32 +/- 0.46 0.005% * 0.0331% (0.08 0.02 0.02) = 0.000% HB3 ASP- 86 - HA LYS+ 33 16.39 +/- 0.50 0.001% * 0.1030% (0.24 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLU- 29 20.05 +/- 0.31 0.000% * 0.1632% (0.37 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLU- 29 25.81 +/- 1.16 0.000% * 0.1632% (0.37 0.02 0.02) = 0.000% HB3 ASP- 62 - HA GLU- 29 26.08 +/- 0.32 0.000% * 0.1412% (0.32 0.02 0.02) = 0.000% HB3 PHE 45 - HA LYS+ 33 22.86 +/- 0.26 0.000% * 0.0419% (0.10 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLN 32 20.48 +/- 0.26 0.000% * 0.0134% (0.03 0.02 0.02) = 0.000% QE LYS+ 112 - HA LYS+ 33 25.24 +/- 1.49 0.000% * 0.0419% (0.10 0.02 0.02) = 0.000% HB3 ASP- 62 - HA LYS+ 33 25.25 +/- 0.54 0.000% * 0.0362% (0.08 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLN 32 25.09 +/- 1.43 0.000% * 0.0134% (0.03 0.02 0.02) = 0.000% HB3 ASP- 62 - HA GLN 32 25.70 +/- 0.42 0.000% * 0.0116% (0.03 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 196 (4.00, 2.25, 30.32 ppm): 9 chemical-shift based assignments, quality = 0.995, support = 5.0, residual support = 74.4: * O T HA GLU- 29 - HB2 GLU- 29 2.78 +/- 0.12 99.208% * 98.1956% (1.00 5.00 74.41) = 99.998% kept T HA LYS+ 33 - HB2 GLU- 29 7.01 +/- 0.74 0.491% * 0.3484% (0.88 0.02 0.02) = 0.002% T HA GLN 32 - HB2 GLU- 29 7.45 +/- 0.30 0.284% * 0.0649% (0.16 0.02 0.95) = 0.000% HB2 SER 82 - HB2 GLU- 29 12.88 +/- 0.91 0.011% * 0.3869% (0.98 0.02 0.02) = 0.000% HA VAL 18 - HB2 GLU- 29 16.33 +/- 0.69 0.003% * 0.3948% (1.00 0.02 0.02) = 0.000% HA VAL 70 - HB2 GLU- 29 16.11 +/- 0.84 0.003% * 0.1696% (0.43 0.02 0.02) = 0.000% HA SER 48 - HB2 GLU- 29 24.81 +/- 1.01 0.000% * 0.1921% (0.49 0.02 0.02) = 0.000% HA ALA 88 - HB2 GLU- 29 21.37 +/- 0.69 0.000% * 0.0781% (0.20 0.02 0.02) = 0.000% HA GLN 116 - HB2 GLU- 29 25.90 +/- 0.43 0.000% * 0.1696% (0.43 0.02 0.02) = 0.000% Distance limit 4.00 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): 5 chemical-shift based assignments, quality = 0.668, support = 4.85, residual support = 74.4: O HB3 GLU- 29 - HB2 GLU- 29 1.75 +/- 0.00 85.962% * 46.4248% (0.61 5.09 74.41) = 84.265% kept * O T HG3 GLU- 29 - HB2 GLU- 29 2.37 +/- 0.03 14.033% * 53.1040% (1.00 3.53 74.41) = 15.735% kept QB GLU- 36 - HB2 GLU- 29 9.05 +/- 0.66 0.005% * 0.0595% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB2 GLU- 29 15.79 +/- 0.76 0.000% * 0.1464% (0.49 0.02 0.02) = 0.000% HB2 GLN 90 - HB2 GLU- 29 24.43 +/- 1.35 0.000% * 0.2653% (0.88 0.02 0.02) = 0.000% Distance limit 2.44 A violated in 0 structures by 0.00 A, kept. Peak 199 (2.43, 2.25, 30.32 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.28, residual support = 74.4: * O T HG2 GLU- 29 - HB2 GLU- 29 2.62 +/- 0.10 99.996% * 99.0746% (1.00 4.28 74.41) = 100.000% kept HB3 ASP- 86 - HB2 GLU- 29 15.18 +/- 0.77 0.003% * 0.4275% (0.92 0.02 0.02) = 0.000% HB3 PHE 45 - HB2 GLU- 29 20.81 +/- 0.43 0.000% * 0.1738% (0.38 0.02 0.02) = 0.000% QE LYS+ 112 - HB2 GLU- 29 25.73 +/- 1.17 0.000% * 0.1738% (0.38 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 GLU- 29 25.63 +/- 0.54 0.000% * 0.1503% (0.32 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 204 (4.00, 2.43, 36.74 ppm): 9 chemical-shift based assignments, quality = 0.995, support = 4.54, residual support = 74.4: * O T HA GLU- 29 - HG2 GLU- 29 2.27 +/- 0.21 99.678% * 98.0161% (1.00 4.54 74.41) = 99.999% kept T HA LYS+ 33 - HG2 GLU- 29 7.34 +/- 0.62 0.170% * 0.3830% (0.88 0.02 0.02) = 0.001% T HA GLN 32 - HG2 GLU- 29 6.99 +/- 0.34 0.147% * 0.0714% (0.16 0.02 0.95) = 0.000% HB2 SER 82 - HG2 GLU- 29 12.88 +/- 0.88 0.004% * 0.4254% (0.98 0.02 0.02) = 0.000% HA VAL 18 - HG2 GLU- 29 18.53 +/- 0.65 0.000% * 0.4340% (1.00 0.02 0.02) = 0.000% HA VAL 70 - HG2 GLU- 29 17.80 +/- 0.72 0.001% * 0.1864% (0.43 0.02 0.02) = 0.000% HA ALA 88 - HG2 GLU- 29 21.36 +/- 0.58 0.000% * 0.0859% (0.20 0.02 0.02) = 0.000% HA SER 48 - HG2 GLU- 29 26.04 +/- 1.05 0.000% * 0.2113% (0.49 0.02 0.02) = 0.000% HA GLN 116 - HG2 GLU- 29 27.59 +/- 0.65 0.000% * 0.1864% (0.43 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 205 (2.25, 2.43, 36.74 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.28, residual support = 74.4: * O T HB2 GLU- 29 - HG2 GLU- 29 2.62 +/- 0.10 99.998% * 98.9267% (1.00 4.28 74.41) = 100.000% kept HB3 ASP- 76 - HG2 GLU- 29 17.85 +/- 1.05 0.001% * 0.0761% (0.16 0.02 0.02) = 0.000% HB2 ASP- 105 - HG2 GLU- 29 23.58 +/- 0.57 0.000% * 0.1986% (0.43 0.02 0.02) = 0.000% HG12 ILE 119 - HG2 GLU- 29 25.27 +/- 0.61 0.000% * 0.2805% (0.61 0.02 0.02) = 0.000% QG GLN 90 - HG2 GLU- 29 21.91 +/- 1.25 0.000% * 0.0761% (0.16 0.02 0.02) = 0.000% HG3 MET 92 - HG2 GLU- 29 29.42 +/- 1.37 0.000% * 0.4421% (0.96 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 1 structures by 0.03 A, kept. Peak 206 (2.16, 2.43, 36.74 ppm): 5 chemical-shift based assignments, quality = 0.987, support = 3.29, residual support = 74.4: * O T HG3 GLU- 29 - HG2 GLU- 29 1.75 +/- 0.00 95.929% * 54.2484% (1.00 3.25 74.41) = 96.588% kept O T HB3 GLU- 29 - HG2 GLU- 29 3.01 +/- 0.15 4.065% * 45.2282% (0.61 4.46 74.41) = 3.412% kept T QB GLU- 36 - HG2 GLU- 29 8.82 +/- 0.49 0.006% * 0.0661% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 38 - HG2 GLU- 29 16.43 +/- 0.64 0.000% * 0.1626% (0.49 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 GLU- 29 24.76 +/- 1.33 0.000% * 0.2948% (0.88 0.02 0.02) = 0.000% Distance limit 2.73 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): 8 chemical-shift based assignments, quality = 0.904, support = 4.94, residual support = 152.3: * O T HB2 GLN 30 - HA GLN 30 2.64 +/- 0.21 57.531% * 57.3977% (1.00 4.94 152.31) = 65.113% kept O T HG3 GLN 30 - HA GLN 30 2.99 +/- 0.72 42.460% * 41.6681% (0.73 4.94 152.31) = 34.887% kept HB3 GLU- 100 - HA GLN 30 11.96 +/- 1.10 0.008% * 0.2279% (0.98 0.02 0.02) = 0.000% HB ILE 119 - HA GLN 30 20.27 +/- 0.31 0.000% * 0.2325% (1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLN 30 19.63 +/- 0.58 0.000% * 0.0460% (0.20 0.02 0.02) = 0.000% HB VAL 108 - HA GLN 30 26.22 +/- 0.65 0.000% * 0.1942% (0.84 0.02 0.02) = 0.000% HB2 PRO 93 - HA GLN 30 23.53 +/- 0.97 0.000% * 0.0647% (0.28 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA GLN 30 28.94 +/- 0.68 0.000% * 0.1689% (0.73 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 210 (1.89, 3.84, 58.37 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 152.3: * O T HB3 GLN 30 - HA GLN 30 2.90 +/- 0.16 99.980% * 98.7535% (1.00 4.97 152.31) = 100.000% kept HB3 LYS+ 38 - HA GLN 30 12.25 +/- 0.43 0.019% * 0.3504% (0.88 0.02 0.02) = 0.000% HB2 MET 92 - HA GLN 30 25.26 +/- 1.76 0.000% * 0.3665% (0.92 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLN 30 23.61 +/- 0.41 0.000% * 0.2648% (0.67 0.02 0.02) = 0.000% HB ILE 56 - HA GLN 30 26.35 +/- 0.39 0.000% * 0.2648% (0.67 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 211 (2.73, 3.84, 58.37 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.79, residual support = 152.3: * O T HG2 GLN 30 - HA GLN 30 3.26 +/- 0.72 99.065% * 99.5647% (1.00 5.79 152.31) = 99.997% kept HB3 ASN 28 - HA GLN 30 7.66 +/- 0.12 0.933% * 0.2875% (0.84 0.02 1.53) = 0.003% QE LYS+ 121 - HA GLN 30 22.17 +/- 0.35 0.002% * 0.1478% (0.43 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 212 (3.84, 2.04, 28.09 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.94, residual support = 152.3: * O T HA GLN 30 - HB2 GLN 30 2.64 +/- 0.21 99.981% * 99.2743% (1.00 4.94 152.31) = 100.000% kept HB3 SER 82 - HB2 GLN 30 11.75 +/- 0.95 0.018% * 0.1118% (0.28 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 GLN 30 22.49 +/- 0.63 0.000% * 0.2196% (0.55 0.02 0.02) = 0.000% HD3 PRO 52 - HB2 GLN 30 26.94 +/- 0.90 0.000% * 0.3942% (0.98 0.02 0.02) = 0.000% Distance limit 3.58 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): 5 chemical-shift based assignments, quality = 1.0, support = 3.95, residual support = 152.3: * O T HB3 GLN 30 - HB2 GLN 30 1.75 +/- 0.00 99.999% * 98.4353% (1.00 3.95 152.31) = 100.000% kept HB3 LYS+ 38 - HB2 GLN 30 12.93 +/- 0.82 0.001% * 0.4398% (0.88 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 GLN 30 21.39 +/- 0.56 0.000% * 0.3324% (0.67 0.02 0.02) = 0.000% HB2 MET 92 - HB2 GLN 30 23.16 +/- 1.84 0.000% * 0.4601% (0.92 0.02 0.02) = 0.000% HB ILE 56 - HB2 GLN 30 24.03 +/- 0.64 0.000% * 0.3324% (0.67 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 215 (2.73, 2.04, 28.09 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.06, residual support = 152.3: * O T HG2 GLN 30 - HB2 GLN 30 2.76 +/- 0.09 99.784% * 99.5844% (1.00 6.06 152.31) = 99.999% kept HB3 ASN 28 - HB2 GLN 30 7.94 +/- 0.69 0.215% * 0.2744% (0.84 0.02 1.53) = 0.001% QE LYS+ 121 - HB2 GLN 30 20.97 +/- 0.88 0.001% * 0.1411% (0.43 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 216 (3.84, 1.89, 28.09 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 152.3: * O T HA GLN 30 - HB3 GLN 30 2.90 +/- 0.16 99.956% * 99.2798% (1.00 4.97 152.31) = 100.000% kept HB3 SER 82 - HB3 GLN 30 11.00 +/- 1.06 0.044% * 0.1110% (0.28 0.02 0.02) = 0.000% HB2 CYS 53 - HB3 GLN 30 22.24 +/- 0.60 0.001% * 0.2180% (0.55 0.02 0.02) = 0.000% HD3 PRO 52 - HB3 GLN 30 26.61 +/- 0.80 0.000% * 0.3912% (0.98 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 217 (2.04, 1.89, 28.09 ppm): 8 chemical-shift based assignments, quality = 0.983, support = 4.02, residual support = 152.3: * O T HB2 GLN 30 - HB3 GLN 30 1.75 +/- 0.00 93.234% * 51.5972% (1.00 3.95 152.31) = 93.756% kept O HG3 GLN 30 - HB3 GLN 30 2.73 +/- 0.10 6.765% * 47.3533% (0.73 4.99 152.31) = 6.244% kept HB3 GLU- 100 - HB3 GLN 30 12.62 +/- 1.17 0.001% * 0.2561% (0.98 0.02 0.02) = 0.000% HB ILE 119 - HB3 GLN 30 18.78 +/- 0.76 0.000% * 0.2612% (1.00 0.02 0.02) = 0.000% HB VAL 108 - HB3 GLN 30 24.07 +/- 0.87 0.000% * 0.2182% (0.84 0.02 0.02) = 0.000% HB3 PRO 68 - HB3 GLN 30 19.42 +/- 1.01 0.000% * 0.0517% (0.20 0.02 0.02) = 0.000% HB2 PRO 93 - HB3 GLN 30 20.87 +/- 1.11 0.000% * 0.0726% (0.28 0.02 0.02) = 0.000% HB2 ARG+ 54 - HB3 GLN 30 26.44 +/- 0.66 0.000% * 0.1897% (0.73 0.02 0.02) = 0.000% Distance limit 2.56 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): 3 chemical-shift based assignments, quality = 1.0, support = 5.72, residual support = 152.3: * O T HG2 GLN 30 - HB3 GLN 30 2.55 +/- 0.33 99.810% * 99.5600% (1.00 5.72 152.31) = 99.999% kept HB3 ASN 28 - HB3 GLN 30 7.31 +/- 0.70 0.189% * 0.2905% (0.84 0.02 1.53) = 0.001% QE LYS+ 121 - HB3 GLN 30 21.09 +/- 0.62 0.000% * 0.1494% (0.43 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 220 (3.84, 2.73, 33.78 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.79, residual support = 152.3: * O T HA GLN 30 - HG2 GLN 30 3.26 +/- 0.72 99.866% * 99.3802% (1.00 5.79 152.31) = 100.000% kept HB3 SER 82 - HG2 GLN 30 11.65 +/- 1.21 0.132% * 0.0955% (0.28 0.02 0.02) = 0.000% HB2 CYS 53 - HG2 GLN 30 22.28 +/- 0.99 0.002% * 0.1876% (0.55 0.02 0.02) = 0.000% HD3 PRO 52 - HG2 GLN 30 26.78 +/- 0.93 0.001% * 0.3367% (0.98 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 221 (2.04, 2.73, 33.78 ppm): 8 chemical-shift based assignments, quality = 0.748, support = 6.46, residual support = 152.3: O T HG3 GLN 30 - HG2 GLN 30 1.75 +/- 0.00 93.727% * 43.4287% (0.73 6.49 152.31) = 92.078% kept * O T HB2 GLN 30 - HG2 GLN 30 2.76 +/- 0.09 6.272% * 55.8312% (1.00 6.06 152.31) = 7.922% kept HB3 GLU- 100 - HG2 GLN 30 13.74 +/- 1.30 0.000% * 0.1806% (0.98 0.02 0.02) = 0.000% HB ILE 119 - HG2 GLN 30 19.16 +/- 0.56 0.000% * 0.1842% (1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 GLN 30 19.45 +/- 0.51 0.000% * 0.0365% (0.20 0.02 0.02) = 0.000% HB VAL 108 - HG2 GLN 30 24.93 +/- 1.21 0.000% * 0.1539% (0.84 0.02 0.02) = 0.000% HB2 PRO 93 - HG2 GLN 30 21.27 +/- 1.34 0.000% * 0.0512% (0.28 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG2 GLN 30 26.36 +/- 1.13 0.000% * 0.1338% (0.73 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 222 (1.89, 2.73, 33.78 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.72, residual support = 152.3: * O T HB3 GLN 30 - HG2 GLN 30 2.55 +/- 0.33 99.993% * 98.9150% (1.00 5.72 152.31) = 100.000% kept HB3 LYS+ 38 - HG2 GLN 30 14.00 +/- 0.84 0.006% * 0.3050% (0.88 0.02 0.02) = 0.000% HB2 MET 92 - HG2 GLN 30 23.35 +/- 2.02 0.000% * 0.3190% (0.92 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 GLN 30 21.37 +/- 0.80 0.000% * 0.2305% (0.67 0.02 0.02) = 0.000% HB ILE 56 - HG2 GLN 30 24.20 +/- 1.08 0.000% * 0.2305% (0.67 0.02 0.02) = 0.000% Distance limit 3.42 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): 9 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 191.6: * O T HB2 LEU 31 - HA LEU 31 3.02 +/- 0.01 99.281% * 98.3422% (1.00 6.00 191.64) = 99.999% kept HG2 LYS+ 99 - HA LEU 31 8.84 +/- 0.88 0.188% * 0.2186% (0.67 0.02 0.02) = 0.000% HG LEU 98 - HA LEU 31 7.77 +/- 0.83 0.421% * 0.0773% (0.24 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA LEU 31 10.01 +/- 0.32 0.076% * 0.1596% (0.49 0.02 0.02) = 0.000% HB3 LEU 80 - HA LEU 31 12.80 +/- 0.35 0.017% * 0.3026% (0.92 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LEU 31 14.90 +/- 0.64 0.007% * 0.1988% (0.61 0.02 0.02) = 0.000% QB ALA 124 - HA LEU 31 15.31 +/- 1.17 0.007% * 0.1230% (0.38 0.02 0.02) = 0.000% HB2 LEU 63 - HA LEU 31 17.38 +/- 0.41 0.003% * 0.2566% (0.78 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LEU 31 28.37 +/- 0.51 0.000% * 0.3213% (0.98 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 226 (1.12, 3.61, 58.19 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 191.6: * O T HB3 LEU 31 - HA LEU 31 2.48 +/- 0.07 99.950% * 99.3994% (1.00 6.00 191.64) = 100.000% kept QG1 VAL 24 - HA LEU 31 9.34 +/- 0.64 0.040% * 0.0545% (0.16 0.02 0.02) = 0.000% QB ALA 20 - HA LEU 31 11.86 +/- 0.32 0.009% * 0.1244% (0.38 0.02 0.02) = 0.000% HG13 ILE 119 - HA LEU 31 16.32 +/- 0.63 0.001% * 0.3297% (1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA LEU 31 23.37 +/- 0.49 0.000% * 0.0921% (0.28 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 227 (0.79, 3.61, 58.19 ppm): 4 chemical-shift based assignments, quality = 0.606, support = 5.73, residual support = 191.6: * O T HG LEU 31 - HA LEU 31 3.44 +/- 0.14 96.143% * 98.8013% (0.61 5.73 191.64) = 99.981% kept QD2 LEU 73 - HA LEU 31 6.00 +/- 0.45 3.852% * 0.4749% (0.84 0.02 1.29) = 0.019% QD1 ILE 56 - HA LEU 31 19.70 +/- 0.56 0.003% * 0.5657% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HA LEU 31 19.74 +/- 0.56 0.003% * 0.1581% (0.28 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 228 (0.00, 3.61, 58.19 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.72, residual support = 191.6: * T QD1 LEU 31 - HA LEU 31 3.58 +/- 0.06 100.000% *100.0000% (1.00 4.72 191.64) = 100.000% kept Distance limit 3.59 A violated in 0 structures by 0.02 A, kept. Peak 229 (0.07, 3.61, 58.19 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.04, residual support = 191.6: * T QD2 LEU 31 - HA LEU 31 1.91 +/- 0.06 99.968% * 99.7424% (1.00 5.04 191.64) = 100.000% kept QG2 VAL 83 - HA LEU 31 7.60 +/- 0.71 0.031% * 0.1926% (0.49 0.02 0.02) = 0.000% QD1 ILE 89 - HA LEU 31 12.32 +/- 0.32 0.001% * 0.0651% (0.16 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 230 (3.61, 1.33, 40.94 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 6.0, residual support = 191.6: * O T HA LEU 31 - HB2 LEU 31 3.02 +/- 0.01 100.000% *100.0000% (1.00 6.00 191.64) = 100.000% kept Distance limit 3.80 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): 5 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 191.6: * O T HB3 LEU 31 - HB2 LEU 31 1.75 +/- 0.00 99.984% * 99.3994% (1.00 6.00 191.64) = 100.000% kept QG1 VAL 24 - HB2 LEU 31 7.79 +/- 0.63 0.015% * 0.0545% (0.16 0.02 0.02) = 0.000% QB ALA 20 - HB2 LEU 31 12.10 +/- 0.37 0.001% * 0.1244% (0.38 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 LEU 31 18.46 +/- 0.75 0.000% * 0.3297% (1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 LEU 31 25.19 +/- 0.47 0.000% * 0.0921% (0.28 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 233 (0.79, 1.33, 40.94 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 5.76, residual support = 191.6: * O T HG LEU 31 - HB2 LEU 31 2.29 +/- 0.03 99.927% * 98.8079% (0.61 5.76 191.64) = 100.000% kept QD2 LEU 73 - HB2 LEU 31 7.72 +/- 0.40 0.073% * 0.4723% (0.84 0.02 1.29) = 0.000% QD1 ILE 56 - HB2 LEU 31 20.76 +/- 0.56 0.000% * 0.5626% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HB2 LEU 31 21.81 +/- 0.62 0.000% * 0.1572% (0.28 0.02 0.02) = 0.000% Distance limit 3.42 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 = 4.75, residual support = 191.6: * O T QD1 LEU 31 - HB2 LEU 31 2.67 +/- 0.05 100.000% *100.0000% (1.00 4.75 191.64) = 100.000% kept Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 235 (0.07, 1.33, 40.94 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.07, residual support = 191.6: * O T QD2 LEU 31 - HB2 LEU 31 3.15 +/- 0.02 98.647% * 99.7440% (1.00 5.07 191.64) = 99.997% kept QG2 VAL 83 - HB2 LEU 31 6.84 +/- 0.93 1.319% * 0.1914% (0.49 0.02 0.02) = 0.003% QD1 ILE 89 - HB2 LEU 31 11.96 +/- 0.36 0.034% * 0.0647% (0.16 0.02 0.02) = 0.000% Distance limit 3.56 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 = 191.6: * O T HA LEU 31 - HB3 LEU 31 2.48 +/- 0.07 100.000% *100.0000% (1.00 6.00 191.64) = 100.000% kept Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 237 (1.33, 1.12, 40.94 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 191.6: * O T HB2 LEU 31 - HB3 LEU 31 1.75 +/- 0.00 99.972% * 98.3422% (1.00 6.00 191.64) = 100.000% kept HG LEU 98 - HB3 LEU 31 7.36 +/- 0.64 0.021% * 0.0773% (0.24 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 LEU 31 9.78 +/- 0.90 0.004% * 0.2186% (0.67 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 LEU 31 11.05 +/- 0.34 0.002% * 0.1596% (0.49 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LEU 31 12.44 +/- 0.34 0.001% * 0.3026% (0.92 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LEU 31 15.41 +/- 0.65 0.000% * 0.1988% (0.61 0.02 0.02) = 0.000% QB ALA 124 - HB3 LEU 31 16.64 +/- 1.15 0.000% * 0.1230% (0.38 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LEU 31 18.82 +/- 0.48 0.000% * 0.2566% (0.78 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LEU 31 28.60 +/- 0.60 0.000% * 0.3213% (0.98 0.02 0.02) = 0.000% Distance limit 2.76 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): 4 chemical-shift based assignments, quality = 0.607, support = 5.76, residual support = 191.6: * O T HG LEU 31 - HB3 LEU 31 2.98 +/- 0.02 99.593% * 98.8075% (0.61 5.76 191.64) = 99.998% kept QD2 LEU 73 - HB3 LEU 31 7.52 +/- 0.39 0.405% * 0.4724% (0.84 0.02 1.29) = 0.002% QD1 ILE 56 - HB3 LEU 31 20.07 +/- 0.65 0.001% * 0.5628% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HB3 LEU 31 20.24 +/- 0.69 0.001% * 0.1573% (0.28 0.02 0.02) = 0.000% Distance limit 3.55 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 = 4.75, residual support = 191.6: * O T QD1 LEU 31 - HB3 LEU 31 2.05 +/- 0.05 100.000% *100.0000% (1.00 4.75 191.64) = 100.000% kept Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 241 (0.07, 1.12, 40.94 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.07, residual support = 191.6: * O T QD2 LEU 31 - HB3 LEU 31 2.70 +/- 0.06 99.393% * 99.7439% (1.00 5.07 191.64) = 99.999% kept QG2 VAL 83 - HB3 LEU 31 6.72 +/- 0.91 0.589% * 0.1914% (0.49 0.02 0.02) = 0.001% QD1 ILE 89 - HB3 LEU 31 11.42 +/- 0.36 0.018% * 0.0647% (0.16 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 242 (3.61, 0.79, 27.16 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 5.73, residual support = 191.6: * O T HA LEU 31 - HG LEU 31 3.44 +/- 0.14 100.000% *100.0000% (0.61 5.73 191.64) = 100.000% kept Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 243 (1.33, 0.79, 27.16 ppm): 9 chemical-shift based assignments, quality = 0.607, support = 5.76, residual support = 191.6: * O T HB2 LEU 31 - HG LEU 31 2.29 +/- 0.03 99.901% * 98.2750% (0.61 5.76 191.64) = 100.000% kept HG LEU 98 - HG LEU 31 7.91 +/- 0.79 0.071% * 0.0804% (0.14 0.02 0.02) = 0.000% HB3 LEU 80 - HG LEU 31 9.90 +/- 0.34 0.016% * 0.3149% (0.56 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG LEU 31 11.67 +/- 0.80 0.006% * 0.2275% (0.40 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG LEU 31 13.34 +/- 0.27 0.003% * 0.1660% (0.30 0.02 0.02) = 0.000% HB3 ASP- 44 - HG LEU 31 13.95 +/- 0.54 0.002% * 0.2069% (0.37 0.02 0.02) = 0.000% HB2 LEU 63 - HG LEU 31 18.07 +/- 0.43 0.000% * 0.2670% (0.47 0.02 0.02) = 0.000% QB ALA 124 - HG LEU 31 17.58 +/- 1.13 0.001% * 0.1280% (0.23 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG LEU 31 27.98 +/- 0.57 0.000% * 0.3343% (0.59 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 244 (1.12, 0.79, 27.16 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 5.76, residual support = 191.6: * O T HB3 LEU 31 - HG LEU 31 2.98 +/- 0.02 98.814% * 99.3745% (0.61 5.76 191.64) = 99.999% kept QG1 VAL 24 - HG LEU 31 6.53 +/- 0.73 1.129% * 0.0567% (0.10 0.02 0.02) = 0.001% QB ALA 20 - HG LEU 31 10.44 +/- 0.34 0.054% * 0.1295% (0.23 0.02 0.02) = 0.000% HG13 ILE 119 - HG LEU 31 17.07 +/- 0.79 0.003% * 0.3433% (0.60 0.02 0.02) = 0.000% HD3 LYS+ 112 - HG LEU 31 23.38 +/- 0.44 0.000% * 0.0959% (0.17 0.02 0.02) = 0.000% Distance limit 3.89 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 (0.37) kept Peak 246 (0.00, 0.79, 27.16 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 4.75, residual support = 191.6: * O T QD1 LEU 31 - HG LEU 31 2.10 +/- 0.01 100.000% *100.0000% (0.61 4.75 191.64) = 100.000% kept Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 247 (0.07, 0.79, 27.16 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 5.07, residual support = 191.6: * O T QD2 LEU 31 - HG LEU 31 2.13 +/- 0.01 99.452% * 99.7440% (0.61 5.07 191.64) = 99.999% kept QG2 VAL 83 - HG LEU 31 5.40 +/- 0.81 0.542% * 0.1914% (0.30 0.02 0.02) = 0.001% QD1 ILE 89 - HG LEU 31 10.73 +/- 0.35 0.006% * 0.0647% (0.10 0.02 0.02) = 0.000% Distance limit 3.35 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 = 4.72, residual support = 191.6: * T HA LEU 31 - QD1 LEU 31 3.58 +/- 0.06 100.000% *100.0000% (1.00 4.72 191.64) = 100.000% kept Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 249 (1.33, 0.00, 23.44 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 191.6: * O T HB2 LEU 31 - QD1 LEU 31 2.67 +/- 0.05 96.747% * 97.9139% (1.00 4.75 191.64) = 99.996% kept HG LEU 98 - QD1 LEU 31 4.99 +/- 0.56 3.016% * 0.0972% (0.24 0.02 0.02) = 0.003% HB3 LEU 80 - QD1 LEU 31 8.23 +/- 0.32 0.116% * 0.3808% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD1 LEU 31 9.08 +/- 0.68 0.071% * 0.2751% (0.67 0.02 0.02) = 0.000% HB3 ASP- 44 - QD1 LEU 31 11.10 +/- 0.50 0.020% * 0.2502% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 31 10.97 +/- 0.31 0.021% * 0.2008% (0.49 0.02 0.02) = 0.000% HB2 LEU 63 - QD1 LEU 31 14.89 +/- 0.42 0.003% * 0.3229% (0.78 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 31 14.42 +/- 0.86 0.004% * 0.1548% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 31 22.25 +/- 0.49 0.000% * 0.4043% (0.98 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 250 (1.12, 0.00, 23.44 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 191.6: * O T HB3 LEU 31 - QD1 LEU 31 2.05 +/- 0.05 99.720% * 99.2418% (1.00 4.75 191.64) = 100.000% kept QG1 VAL 24 - QD1 LEU 31 5.78 +/- 0.76 0.270% * 0.0688% (0.16 0.02 0.02) = 0.000% QB ALA 20 - QD1 LEU 31 9.67 +/- 0.33 0.009% * 0.1570% (0.38 0.02 0.02) = 0.000% HG13 ILE 119 - QD1 LEU 31 13.62 +/- 0.77 0.001% * 0.4162% (1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - QD1 LEU 31 19.09 +/- 0.47 0.000% * 0.1163% (0.28 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 251 (0.79, 0.00, 23.44 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 4.75, residual support = 191.6: * O T HG LEU 31 - QD1 LEU 31 2.10 +/- 0.01 99.769% * 98.5569% (0.61 4.75 191.64) = 99.999% kept QD2 LEU 73 - QD1 LEU 31 5.88 +/- 0.38 0.230% * 0.5717% (0.84 0.02 1.29) = 0.001% QD1 ILE 56 - QD1 LEU 31 15.37 +/- 0.53 0.001% * 0.6811% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - QD1 LEU 31 16.48 +/- 0.52 0.000% * 0.1903% (0.28 0.02 0.02) = 0.000% Distance limit 3.32 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): 3 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 191.6: * O T QD2 LEU 31 - QD1 LEU 31 2.06 +/- 0.03 92.998% * 99.6989% (1.00 4.31 191.64) = 99.983% kept QG2 VAL 83 - QD1 LEU 31 3.57 +/- 0.79 6.968% * 0.2250% (0.49 0.02 0.02) = 0.017% QD1 ILE 89 - QD1 LEU 31 7.72 +/- 0.30 0.034% * 0.0760% (0.16 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): 1 chemical-shift based assignment, quality = 1.0, support = 5.04, residual support = 191.6: * T HA LEU 31 - QD2 LEU 31 1.91 +/- 0.06 100.000% *100.0000% (1.00 5.04 191.64) = 100.000% kept Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 255 (1.33, 0.07, 21.81 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.07, residual support = 191.6: * O T HB2 LEU 31 - QD2 LEU 31 3.15 +/- 0.02 92.919% * 98.0456% (1.00 5.07 191.64) = 99.991% kept HG LEU 98 - QD2 LEU 31 5.26 +/- 0.81 6.226% * 0.0911% (0.24 0.02 0.02) = 0.006% HG2 LYS+ 99 - QD2 LEU 31 7.96 +/- 0.65 0.413% * 0.2578% (0.67 0.02 0.02) = 0.001% HB3 LEU 80 - QD2 LEU 31 8.59 +/- 0.20 0.228% * 0.3567% (0.92 0.02 0.02) = 0.001% HG2 LYS+ 38 - QD2 LEU 31 9.82 +/- 0.27 0.103% * 0.1881% (0.49 0.02 0.02) = 0.000% HB3 ASP- 44 - QD2 LEU 31 10.48 +/- 0.51 0.072% * 0.2344% (0.61 0.02 0.02) = 0.000% HB2 LEU 63 - QD2 LEU 31 13.32 +/- 0.31 0.016% * 0.3025% (0.78 0.02 0.02) = 0.000% QB ALA 124 - QD2 LEU 31 13.01 +/- 0.91 0.021% * 0.1450% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD2 LEU 31 22.00 +/- 0.45 0.001% * 0.3788% (0.98 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 256 (1.12, 0.07, 21.81 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.07, residual support = 191.6: * O T HB3 LEU 31 - QD2 LEU 31 2.70 +/- 0.06 99.286% * 99.2903% (1.00 5.07 191.64) = 99.999% kept QG1 VAL 24 - QD2 LEU 31 6.58 +/- 0.71 0.603% * 0.0644% (0.16 0.02 0.02) = 0.000% QB ALA 20 - QD2 LEU 31 8.62 +/- 0.34 0.099% * 0.1469% (0.38 0.02 0.02) = 0.000% HG13 ILE 119 - QD2 LEU 31 12.44 +/- 0.59 0.011% * 0.3896% (1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - QD2 LEU 31 17.97 +/- 0.36 0.001% * 0.1089% (0.28 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 257 (0.79, 0.07, 21.81 ppm): 4 chemical-shift based assignments, quality = 0.606, support = 5.07, residual support = 191.6: * O T HG LEU 31 - QD2 LEU 31 2.13 +/- 0.01 97.694% * 98.6485% (0.61 5.07 191.64) = 99.987% kept QD2 LEU 73 - QD2 LEU 31 4.06 +/- 0.31 2.305% * 0.5354% (0.84 0.02 1.29) = 0.013% QD1 ILE 56 - QD2 LEU 31 14.96 +/- 0.43 0.001% * 0.6378% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - QD2 LEU 31 15.89 +/- 0.44 0.001% * 0.1782% (0.28 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 258 (0.00, 0.07, 21.81 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.31, residual support = 191.6: * O T QD1 LEU 31 - QD2 LEU 31 2.06 +/- 0.03 100.000% *100.0000% (1.00 4.31 191.64) = 100.000% kept Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 259 (0.07, 0.07, 21.81 ppm): 1 diagonal assignment: * QD2 LEU 31 - QD2 LEU 31 (1.00) kept Peak 260 (4.00, 4.00, 59.42 ppm): 3 diagonal assignments: HA GLU- 29 - HA GLU- 29 (0.31) kept HA LYS+ 33 - HA LYS+ 33 (0.28) kept * HA GLN 32 - HA GLN 32 (0.18) kept Peak 261 (2.11, 4.00, 59.42 ppm): 12 chemical-shift based assignments, quality = 0.43, support = 2.84, residual support = 33.5: * O T QB GLN 32 - HA GLN 32 2.41 +/- 0.11 65.966% * 31.5861% (0.43 2.96 40.13) = 81.547% kept T QB GLN 32 - HA GLU- 29 2.77 +/- 0.22 30.915% * 9.5729% (0.39 0.99 0.95) = 11.583% kept T QB GLN 32 - HA LYS+ 33 4.12 +/- 0.25 3.067% * 57.2453% (0.51 4.56 10.06) = 6.871% kept HG3 GLU- 100 - HA GLN 32 9.50 +/- 0.90 0.022% * 0.1296% (0.26 0.02 0.02) = 0.000% HG3 GLU- 100 - HA LYS+ 33 10.00 +/- 0.75 0.015% * 0.1524% (0.31 0.02 0.02) = 0.000% HB VAL 24 - HA GLU- 29 10.46 +/- 0.36 0.010% * 0.1902% (0.38 0.02 0.02) = 0.000% HB VAL 24 - HA GLN 32 13.91 +/- 0.26 0.002% * 0.2094% (0.42 0.02 0.02) = 0.000% HG3 GLU- 100 - HA GLU- 29 14.18 +/- 0.79 0.002% * 0.1177% (0.24 0.02 0.02) = 0.000% HB VAL 24 - HA LYS+ 33 16.08 +/- 0.27 0.001% * 0.2462% (0.50 0.02 0.02) = 0.000% HB2 PRO 68 - HA LYS+ 33 18.17 +/- 0.71 0.000% * 0.2098% (0.42 0.02 0.02) = 0.000% HB2 PRO 68 - HA GLN 32 20.59 +/- 0.77 0.000% * 0.1784% (0.36 0.02 0.02) = 0.000% HB2 PRO 68 - HA GLU- 29 22.81 +/- 0.58 0.000% * 0.1621% (0.33 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 262 (2.39, 4.00, 59.42 ppm): 9 chemical-shift based assignments, quality = 0.437, support = 3.15, residual support = 35.6: * O T QG GLN 32 - HA GLN 32 2.39 +/- 0.19 85.336% * 32.2351% (0.43 3.06 40.13) = 85.843% kept T QG GLN 32 - HA LYS+ 33 4.48 +/- 0.92 6.430% * 54.6624% (0.51 4.41 10.06) = 10.969% kept T QG GLN 32 - HA GLU- 29 4.22 +/- 0.83 8.227% * 12.4189% (0.39 1.30 0.95) = 3.188% kept QG GLU- 79 - HA GLU- 29 12.76 +/- 1.61 0.005% * 0.1391% (0.28 0.02 0.02) = 0.000% QG GLU- 79 - HA GLN 32 15.99 +/- 1.54 0.001% * 0.1532% (0.31 0.02 0.02) = 0.000% QG GLU- 79 - HA LYS+ 33 17.55 +/- 1.34 0.001% * 0.1801% (0.37 0.02 0.02) = 0.000% HB VAL 107 - HA GLN 32 22.24 +/- 0.31 0.000% * 0.0685% (0.14 0.02 0.02) = 0.000% HB VAL 107 - HA LYS+ 33 23.87 +/- 0.31 0.000% * 0.0805% (0.16 0.02 0.02) = 0.000% HB VAL 107 - HA GLU- 29 23.89 +/- 0.34 0.000% * 0.0622% (0.13 0.02 0.02) = 0.000% Distance limit 3.16 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 = 0.51, support = 2.66, residual support = 30.0: * O T HA GLN 32 - QB GLN 32 2.41 +/- 0.11 65.995% * 27.5923% (0.43 2.96 40.13) = 72.673% kept T HA GLU- 29 - QB GLN 32 2.77 +/- 0.22 30.928% * 16.7760% (0.78 0.99 0.95) = 20.707% kept T HA LYS+ 33 - QB GLN 32 4.12 +/- 0.25 3.068% * 54.0645% (0.55 4.56 10.06) = 6.620% kept HB2 SER 82 - QB GLN 32 11.74 +/- 0.94 0.006% * 0.4010% (0.92 0.02 0.02) = 0.000% HA VAL 18 - QB GLN 32 16.41 +/- 0.54 0.001% * 0.3629% (0.84 0.02 0.02) = 0.000% HA VAL 70 - QB GLN 32 14.08 +/- 0.66 0.002% * 0.0715% (0.16 0.02 0.02) = 0.000% HA ALA 88 - QB GLN 32 17.78 +/- 0.63 0.000% * 0.2115% (0.49 0.02 0.02) = 0.000% HA SER 48 - QB GLN 32 23.58 +/- 0.89 0.000% * 0.3629% (0.84 0.02 0.02) = 0.000% HA GLN 116 - QB GLN 32 22.77 +/- 0.38 0.000% * 0.0715% (0.16 0.02 0.02) = 0.000% HD2 PRO 52 - QB GLN 32 27.30 +/- 0.71 0.000% * 0.0860% (0.20 0.02 0.02) = 0.000% Distance limit 3.29 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): 3 chemical-shift based assignments, quality = 1.0, support = 3.17, residual support = 40.1: * O T QG GLN 32 - QB GLN 32 2.11 +/- 0.02 99.998% * 99.3410% (1.00 3.17 40.13) = 100.000% kept QG GLU- 79 - QB GLN 32 13.44 +/- 1.45 0.002% * 0.4554% (0.73 0.02 0.02) = 0.000% HB VAL 107 - QB GLN 32 21.20 +/- 0.36 0.000% * 0.2036% (0.32 0.02 0.02) = 0.000% Distance limit 2.83 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 = 0.465, support = 3.1, residual support = 34.3: * O T HA GLN 32 - QG GLN 32 2.39 +/- 0.19 85.335% * 27.3137% (0.43 3.06 40.13) = 82.464% kept T HA LYS+ 33 - QG GLN 32 4.48 +/- 0.92 6.430% * 50.0751% (0.55 4.41 10.06) = 11.392% kept T HA GLU- 29 - QG GLN 32 4.22 +/- 0.83 8.226% * 21.1102% (0.78 1.30 0.95) = 6.144% kept HB2 SER 82 - QG GLN 32 12.50 +/- 1.65 0.005% * 0.3841% (0.92 0.02 0.02) = 0.000% HA VAL 18 - QG GLN 32 17.51 +/- 0.47 0.001% * 0.3476% (0.84 0.02 0.02) = 0.000% HA VAL 70 - QG GLN 32 14.58 +/- 0.64 0.002% * 0.0684% (0.16 0.02 0.02) = 0.000% HA ALA 88 - QG GLN 32 18.12 +/- 1.21 0.000% * 0.2025% (0.49 0.02 0.02) = 0.000% HA SER 48 - QG GLN 32 24.57 +/- 1.22 0.000% * 0.3476% (0.84 0.02 0.02) = 0.000% HA GLN 116 - QG GLN 32 23.32 +/- 0.41 0.000% * 0.0684% (0.16 0.02 0.02) = 0.000% HD2 PRO 52 - QG GLN 32 28.20 +/- 1.17 0.000% * 0.0823% (0.20 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 267 (2.11, 2.39, 33.78 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.17, residual support = 40.1: * O T QB GLN 32 - QG GLN 32 2.11 +/- 0.02 99.989% * 98.4939% (1.00 3.17 40.13) = 100.000% kept HG3 GLU- 100 - QG GLN 32 10.33 +/- 0.87 0.009% * 0.3772% (0.61 0.02 0.02) = 0.000% HB VAL 24 - QG GLN 32 12.59 +/- 1.10 0.003% * 0.6095% (0.98 0.02 0.02) = 0.000% HB2 PRO 68 - QG GLN 32 19.83 +/- 0.72 0.000% * 0.5194% (0.84 0.02 0.02) = 0.000% Distance limit 2.92 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): 2 diagonal assignments: * HA LYS+ 33 - HA LYS+ 33 (1.00) kept HA GLU- 29 - HA GLU- 29 (0.25) kept Peak 270 (1.86, 4.01, 59.34 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 6.26, residual support = 139.8: * O T QB LYS+ 33 - HA LYS+ 33 2.22 +/- 0.03 99.472% * 97.2421% (1.00 6.26 139.81) = 100.000% kept T QB LYS+ 33 - HA GLU- 29 5.67 +/- 0.79 0.504% * 0.0830% (0.27 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LYS+ 33 9.29 +/- 0.40 0.019% * 0.0420% (0.14 0.02 0.02) = 0.000% HB ILE 103 - HA LYS+ 33 17.66 +/- 0.45 0.000% * 0.2741% (0.88 0.02 0.02) = 0.000% QB LYS+ 81 - HA GLU- 29 14.63 +/- 0.60 0.001% * 0.0766% (0.25 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LYS+ 33 19.08 +/- 0.54 0.000% * 0.2970% (0.96 0.02 0.02) = 0.000% HG3 PRO 68 - HA LYS+ 33 18.77 +/- 0.67 0.000% * 0.2595% (0.84 0.02 0.02) = 0.000% QB LYS+ 81 - HA LYS+ 33 19.45 +/- 0.48 0.000% * 0.2868% (0.92 0.02 0.02) = 0.000% QB LYS+ 106 - HA LYS+ 33 19.81 +/- 0.38 0.000% * 0.2741% (0.88 0.02 0.02) = 0.000% HB ILE 103 - HA GLU- 29 17.62 +/- 0.58 0.000% * 0.0732% (0.24 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLU- 29 19.71 +/- 0.47 0.000% * 0.0732% (0.24 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLU- 29 20.91 +/- 0.55 0.000% * 0.0793% (0.26 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA GLU- 29 15.26 +/- 0.39 0.001% * 0.0112% (0.04 0.02 0.02) = 0.000% HB3 GLN 90 - HA LYS+ 33 26.97 +/- 1.17 0.000% * 0.3045% (0.98 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLU- 29 22.87 +/- 1.43 0.000% * 0.0813% (0.26 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLU- 29 23.03 +/- 0.69 0.000% * 0.0693% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA LYS+ 33 32.21 +/- 1.17 0.000% * 0.2868% (0.92 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 33 29.72 +/- 0.44 0.000% * 0.0864% (0.28 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLU- 29 30.50 +/- 1.23 0.000% * 0.0766% (0.25 0.02 0.02) = 0.000% HB ILE 56 - HA GLU- 29 28.95 +/- 0.36 0.000% * 0.0231% (0.07 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 272 (1.38, 4.01, 59.34 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.7, residual support = 139.8: * O T HG3 LYS+ 33 - HA LYS+ 33 3.14 +/- 0.29 92.864% * 97.3125% (1.00 5.70 139.81) = 99.993% kept T HG3 LYS+ 33 - HA GLU- 29 6.37 +/- 1.76 6.924% * 0.0912% (0.27 0.02 0.02) = 0.007% HB3 LEU 73 - HA LYS+ 33 12.55 +/- 0.42 0.026% * 0.3154% (0.92 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 33 11.03 +/- 0.33 0.054% * 0.0805% (0.24 0.02 0.02) = 0.000% HB3 LEU 73 - HA GLU- 29 11.46 +/- 0.32 0.045% * 0.0842% (0.25 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 33 14.81 +/- 0.31 0.009% * 0.3349% (0.98 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA LYS+ 33 15.25 +/- 1.41 0.009% * 0.3015% (0.88 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 33 18.98 +/- 2.97 0.007% * 0.2072% (0.61 0.02 0.02) = 0.000% QB LEU 98 - HA GLU- 29 11.61 +/- 0.43 0.041% * 0.0215% (0.06 0.02 0.02) = 0.000% HB VAL 42 - HA GLU- 29 15.61 +/- 0.27 0.007% * 0.0894% (0.26 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA GLU- 29 15.87 +/- 1.04 0.007% * 0.0805% (0.24 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA LYS+ 33 21.14 +/- 0.38 0.001% * 0.2072% (0.61 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 33 23.23 +/- 0.96 0.001% * 0.3349% (0.98 0.02 0.02) = 0.000% QB ALA 12 - HA GLU- 29 20.53 +/- 3.03 0.004% * 0.0553% (0.16 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA GLU- 29 21.66 +/- 0.52 0.001% * 0.0553% (0.16 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA GLU- 29 24.56 +/- 0.83 0.000% * 0.0894% (0.26 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 33 30.18 +/- 0.57 0.000% * 0.2674% (0.78 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA GLU- 29 30.64 +/- 0.48 0.000% * 0.0714% (0.21 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.01 A, kept. Peak 273 (1.63, 4.01, 59.34 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.04, residual support = 139.8: * T QD LYS+ 33 - HA LYS+ 33 3.11 +/- 0.79 97.651% * 98.5142% (1.00 5.04 139.81) = 99.997% kept T QD LYS+ 33 - HA GLU- 29 5.98 +/- 1.52 2.334% * 0.1045% (0.27 0.02 0.02) = 0.003% HB3 LEU 123 - HA LYS+ 33 20.63 +/- 0.65 0.002% * 0.3912% (1.00 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 33 21.40 +/- 0.37 0.002% * 0.2841% (0.73 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 33 19.69 +/- 0.41 0.003% * 0.1088% (0.28 0.02 0.02) = 0.000% QB ALA 57 - HA GLU- 29 20.26 +/- 0.31 0.002% * 0.0759% (0.19 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA GLU- 29 17.78 +/- 0.63 0.005% * 0.0290% (0.07 0.02 0.02) = 0.000% HB3 LEU 123 - HA GLU- 29 24.61 +/- 0.70 0.001% * 0.1045% (0.27 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 33 34.78 +/- 0.78 0.000% * 0.3062% (0.78 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA GLU- 29 35.00 +/- 0.80 0.000% * 0.0818% (0.21 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 274 (2.92, 4.01, 59.34 ppm): 10 chemical-shift based assignments, quality = 0.964, support = 5.41, residual support = 134.3: * T QE LYS+ 33 - HA LYS+ 33 3.28 +/- 0.65 78.784% * 81.3372% (1.00 5.45 139.81) = 95.186% kept HB2 ASN 28 - HA GLU- 29 4.42 +/- 0.11 18.297% * 17.6973% (0.26 4.64 24.33) = 4.810% kept T QE LYS+ 33 - HA GLU- 29 6.22 +/- 1.19 2.798% * 0.0797% (0.27 0.02 0.02) = 0.003% HB2 ASN 28 - HA LYS+ 33 10.81 +/- 0.33 0.089% * 0.2854% (0.96 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LYS+ 33 16.77 +/- 0.40 0.006% * 0.1282% (0.43 0.02 0.02) = 0.000% HB2 ASP- 86 - HA GLU- 29 13.67 +/- 0.49 0.021% * 0.0342% (0.11 0.02 0.02) = 0.000% T QE LYS+ 65 - HA LYS+ 33 21.55 +/- 1.27 0.001% * 0.2336% (0.78 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LYS+ 33 23.84 +/- 0.51 0.001% * 0.1120% (0.38 0.02 0.02) = 0.000% HB2 ASP- 78 - HA GLU- 29 19.14 +/- 0.75 0.002% * 0.0299% (0.10 0.02 0.02) = 0.000% T QE LYS+ 65 - HA GLU- 29 22.42 +/- 1.18 0.001% * 0.0624% (0.21 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.01 A, kept. Peak 275 (4.01, 1.86, 32.27 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 6.26, residual support = 139.8: * O T HA LYS+ 33 - QB LYS+ 33 2.22 +/- 0.03 99.479% * 98.6523% (1.00 6.26 139.81) = 99.998% kept T HA GLU- 29 - QB LYS+ 33 5.67 +/- 0.79 0.504% * 0.2909% (0.92 0.02 0.02) = 0.001% HA VAL 70 - QB LYS+ 33 10.16 +/- 0.86 0.013% * 0.2288% (0.73 0.02 0.02) = 0.000% HA VAL 18 - QB LYS+ 33 13.46 +/- 0.51 0.002% * 0.2781% (0.88 0.02 0.02) = 0.000% HB2 SER 82 - QB LYS+ 33 14.60 +/- 1.02 0.001% * 0.2467% (0.78 0.02 0.02) = 0.000% HA GLN 116 - QB LYS+ 33 20.58 +/- 0.61 0.000% * 0.2288% (0.73 0.02 0.02) = 0.000% HA SER 48 - QB LYS+ 33 24.00 +/- 0.92 0.000% * 0.0743% (0.24 0.02 0.02) = 0.000% Distance limit 3.25 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): 9 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 139.8: * O T HG3 LYS+ 33 - QB LYS+ 33 2.46 +/- 0.10 99.924% * 97.8436% (1.00 5.44 139.81) = 100.000% kept HB3 LEU 73 - QB LYS+ 33 9.35 +/- 0.47 0.035% * 0.3319% (0.92 0.02 0.02) = 0.000% HB VAL 42 - QB LYS+ 33 11.94 +/- 0.44 0.008% * 0.3524% (0.98 0.02 0.02) = 0.000% T QB LEU 98 - QB LYS+ 33 9.83 +/- 0.27 0.025% * 0.0848% (0.24 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QB LYS+ 33 14.54 +/- 1.12 0.003% * 0.3173% (0.88 0.02 0.02) = 0.000% QB ALA 12 - QB LYS+ 33 15.42 +/- 2.72 0.004% * 0.2181% (0.61 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QB LYS+ 33 18.95 +/- 0.96 0.001% * 0.3524% (0.98 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QB LYS+ 33 18.79 +/- 0.31 0.001% * 0.2181% (0.61 0.02 0.02) = 0.000% HB2 LYS+ 112 - QB LYS+ 33 25.70 +/- 0.58 0.000% * 0.2814% (0.78 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 279 (1.63, 1.86, 32.27 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.89, residual support = 139.8: * O T QD LYS+ 33 - QB LYS+ 33 2.40 +/- 0.30 99.997% * 98.8719% (1.00 4.89 139.81) = 100.000% kept T HB3 LEU 123 - QB LYS+ 33 17.86 +/- 0.84 0.001% * 0.4048% (1.00 0.02 0.02) = 0.000% QB ALA 57 - QB LYS+ 33 17.83 +/- 0.43 0.001% * 0.2939% (0.73 0.02 0.02) = 0.000% HD2 LYS+ 74 - QB LYS+ 33 15.76 +/- 0.42 0.002% * 0.1125% (0.28 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QB LYS+ 33 30.08 +/- 0.75 0.000% * 0.3168% (0.78 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 280 (2.92, 1.86, 32.27 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.36, residual support = 139.8: * T QE LYS+ 33 - QB LYS+ 33 2.48 +/- 0.53 99.898% * 99.0590% (1.00 5.36 139.81) = 100.000% kept HB2 ASN 28 - QB LYS+ 33 8.87 +/- 0.76 0.096% * 0.3537% (0.96 0.02 0.02) = 0.000% HB2 ASP- 86 - QB LYS+ 33 14.77 +/- 0.53 0.004% * 0.1589% (0.43 0.02 0.02) = 0.000% T QE LYS+ 65 - QB LYS+ 33 17.58 +/- 1.29 0.002% * 0.2896% (0.78 0.02 0.02) = 0.000% HB2 ASP- 78 - QB LYS+ 33 19.73 +/- 0.44 0.001% * 0.1388% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 287 (4.01, 1.38, 25.23 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 5.7, residual support = 139.8: * O T HA LYS+ 33 - HG3 LYS+ 33 3.14 +/- 0.29 92.438% * 95.3894% (1.00 5.70 139.81) = 99.974% kept T HA GLU- 29 - HG3 LYS+ 33 6.37 +/- 1.76 6.877% * 0.3091% (0.92 0.02 0.02) = 0.024% HA VAL 18 - HG3 LYS+ 65 7.85 +/- 0.86 0.513% * 0.2524% (0.75 0.02 0.02) = 0.001% HA VAL 70 - HG3 LYS+ 33 11.33 +/- 1.49 0.049% * 0.2432% (0.73 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 65 12.43 +/- 0.64 0.027% * 0.2077% (0.62 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 65 13.30 +/- 0.91 0.019% * 0.2077% (0.62 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 106 13.00 +/- 0.44 0.021% * 0.1171% (0.35 0.02 0.02) = 0.000% HA VAL 18 - HG3 LYS+ 33 15.21 +/- 0.69 0.008% * 0.2955% (0.88 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 33 16.36 +/- 1.63 0.007% * 0.2621% (0.78 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 LYS+ 102 15.25 +/- 1.41 0.009% * 0.1552% (0.46 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 LYS+ 102 15.87 +/- 1.04 0.007% * 0.1433% (0.43 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 102 16.28 +/- 1.74 0.007% * 0.1215% (0.36 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 106 17.78 +/- 0.40 0.003% * 0.1171% (0.35 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 102 18.33 +/- 1.30 0.003% * 0.1127% (0.34 0.02 0.02) = 0.000% HA VAL 18 - HG3 LYS+ 106 19.04 +/- 0.55 0.002% * 0.1423% (0.42 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 106 19.15 +/- 0.77 0.002% * 0.1262% (0.38 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 LYS+ 65 23.23 +/- 0.96 0.001% * 0.2860% (0.85 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 LYS+ 106 21.14 +/- 0.38 0.001% * 0.1612% (0.48 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 33 22.98 +/- 0.66 0.001% * 0.2432% (0.73 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 LYS+ 106 21.66 +/- 0.52 0.001% * 0.1488% (0.44 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 102 21.34 +/- 0.67 0.001% * 0.1127% (0.34 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 LYS+ 65 24.56 +/- 0.83 0.000% * 0.2640% (0.79 0.02 0.02) = 0.000% HA VAL 18 - HG3 LYS+ 102 22.14 +/- 0.83 0.001% * 0.1370% (0.41 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 65 26.35 +/- 0.89 0.000% * 0.2239% (0.67 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 65 22.66 +/- 1.30 0.001% * 0.0674% (0.20 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 106 21.28 +/- 0.57 0.001% * 0.0380% (0.11 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 33 26.91 +/- 1.48 0.000% * 0.0789% (0.24 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 102 26.04 +/- 1.27 0.000% * 0.0366% (0.11 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 288 (1.86, 1.38, 25.23 ppm): 40 chemical-shift based assignments, quality = 0.8, support = 5.57, residual support = 132.0: * O T QB LYS+ 33 - HG3 LYS+ 33 2.46 +/- 0.10 45.215% * 65.4755% (1.00 5.44 139.81) = 65.189% kept O T QB LYS+ 106 - HG3 LYS+ 106 2.39 +/- 0.06 53.373% * 29.6175% (0.42 5.80 117.29) = 34.808% kept HB3 ASP- 105 - HG3 LYS+ 106 5.31 +/- 0.16 0.455% * 0.1107% (0.46 0.02 11.58) = 0.001% HB ILE 103 - HG3 LYS+ 102 5.97 +/- 0.80 0.495% * 0.0984% (0.41 0.02 15.76) = 0.001% HB ILE 103 - HG3 LYS+ 106 5.44 +/- 0.36 0.421% * 0.1022% (0.42 0.02 0.02) = 0.001% HB3 LYS+ 38 - HG3 LYS+ 33 9.97 +/- 1.77 0.020% * 0.0326% (0.14 0.02 0.02) = 0.000% T QB LYS+ 106 - HG3 LYS+ 102 11.03 +/- 0.79 0.006% * 0.0984% (0.41 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 65 12.97 +/- 0.50 0.002% * 0.1716% (0.71 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 102 12.17 +/- 0.60 0.003% * 0.1066% (0.44 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 LYS+ 102 14.54 +/- 1.12 0.001% * 0.1115% (0.46 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 65 16.80 +/- 1.66 0.001% * 0.1897% (0.79 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 33 17.89 +/- 1.55 0.000% * 0.2010% (0.84 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 33 17.74 +/- 0.39 0.000% * 0.2123% (0.88 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 33 18.56 +/- 1.34 0.000% * 0.2221% (0.92 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 33 18.69 +/- 0.77 0.000% * 0.2300% (0.96 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 106 16.97 +/- 0.88 0.000% * 0.1135% (0.47 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 LYS+ 65 18.95 +/- 0.96 0.000% * 0.2055% (0.85 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 65 19.04 +/- 0.61 0.000% * 0.1964% (0.82 0.02 0.02) = 0.000% T QB LYS+ 106 - HG3 LYS+ 33 19.40 +/- 0.40 0.000% * 0.2123% (0.88 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 102 17.47 +/- 1.18 0.000% * 0.1029% (0.43 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 106 17.78 +/- 0.64 0.000% * 0.1069% (0.44 0.02 0.02) = 0.000% T QB LYS+ 106 - HG3 LYS+ 65 19.82 +/- 0.63 0.000% * 0.1813% (0.75 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 106 18.17 +/- 0.80 0.000% * 0.0967% (0.40 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 102 14.35 +/- 1.97 0.002% * 0.0151% (0.06 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 LYS+ 106 18.79 +/- 0.31 0.000% * 0.1158% (0.48 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 65 17.01 +/- 1.13 0.000% * 0.0571% (0.24 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 102 19.38 +/- 1.67 0.000% * 0.1093% (0.45 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 106 15.87 +/- 0.70 0.001% * 0.0322% (0.13 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 65 23.75 +/- 0.84 0.000% * 0.1897% (0.79 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 102 21.37 +/- 1.36 0.000% * 0.0931% (0.39 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 65 24.53 +/- 0.62 0.000% * 0.1813% (0.75 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 106 22.73 +/- 0.87 0.000% * 0.1069% (0.44 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 33 26.27 +/- 1.36 0.000% * 0.2358% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 106 18.24 +/- 0.79 0.000% * 0.0157% (0.07 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 65 29.34 +/- 0.94 0.000% * 0.2014% (0.84 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 33 30.40 +/- 1.31 0.000% * 0.2221% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 65 21.87 +/- 0.90 0.000% * 0.0278% (0.12 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 33 28.27 +/- 0.57 0.000% * 0.0669% (0.28 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 102 30.58 +/- 1.06 0.000% * 0.1029% (0.43 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 102 25.17 +/- 1.01 0.000% * 0.0310% (0.13 0.02 0.02) = 0.000% Distance limit 2.93 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 (0.84) kept HG3 LYS+ 102 - HG3 LYS+ 102 (0.41) kept HG3 LYS+ 106 - HG3 LYS+ 106 (0.29) kept Peak 291 (1.63, 1.38, 25.23 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 139.8: * O T QD LYS+ 33 - HG3 LYS+ 33 2.32 +/- 0.17 99.975% * 95.6914% (1.00 4.26 139.81) = 100.000% kept QB ALA 57 - HG3 LYS+ 65 11.32 +/- 0.95 0.009% * 0.2784% (0.62 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 65 14.41 +/- 0.83 0.002% * 0.3833% (0.85 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 65 12.22 +/- 1.02 0.006% * 0.1066% (0.24 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 106 13.72 +/- 0.46 0.002% * 0.1569% (0.35 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 102 15.82 +/- 1.59 0.001% * 0.2080% (0.46 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 106 16.25 +/- 0.47 0.001% * 0.2161% (0.48 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 65 19.46 +/- 1.63 0.000% * 0.3833% (0.85 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 33 19.88 +/- 1.33 0.000% * 0.4489% (1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 106 17.71 +/- 0.90 0.001% * 0.1691% (0.38 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 33 19.99 +/- 0.54 0.000% * 0.3260% (0.73 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 33 17.75 +/- 0.80 0.001% * 0.1248% (0.28 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 106 20.25 +/- 0.55 0.000% * 0.2161% (0.48 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 65 21.70 +/- 1.14 0.000% * 0.3000% (0.67 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 102 20.69 +/- 1.21 0.000% * 0.2080% (0.46 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 102 19.82 +/- 0.84 0.000% * 0.1511% (0.34 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 106 18.06 +/- 1.10 0.001% * 0.0601% (0.13 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 102 21.86 +/- 1.17 0.000% * 0.0578% (0.13 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 102 28.22 +/- 1.13 0.000% * 0.1628% (0.36 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 33 33.61 +/- 0.91 0.000% * 0.3513% (0.78 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.05 A, kept. Peak 292 (2.92, 1.38, 25.23 ppm): 20 chemical-shift based assignments, quality = 0.833, support = 4.25, residual support = 138.0: O T QE LYS+ 65 - HG3 LYS+ 65 2.54 +/- 0.52 63.419% * 36.0958% (0.67 3.97 136.27) = 50.416% kept * O T QE LYS+ 33 - HG3 LYS+ 33 2.91 +/- 0.56 36.513% * 61.6591% (1.00 4.53 139.81) = 49.583% kept HB2 ASN 28 - HG3 LYS+ 33 10.01 +/- 1.70 0.028% * 0.2602% (0.96 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 102 9.95 +/- 1.30 0.028% * 0.0542% (0.20 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 106 12.04 +/- 0.44 0.007% * 0.0563% (0.21 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 102 16.12 +/- 1.01 0.001% * 0.1261% (0.46 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 102 16.67 +/- 1.07 0.001% * 0.1206% (0.44 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 33 16.49 +/- 0.97 0.001% * 0.1169% (0.43 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 65 20.00 +/- 1.66 0.000% * 0.2324% (0.85 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 33 19.76 +/- 1.20 0.000% * 0.2130% (0.78 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 106 20.73 +/- 0.69 0.000% * 0.1310% (0.48 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 106 21.30 +/- 0.51 0.000% * 0.1252% (0.46 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 106 21.24 +/- 0.78 0.000% * 0.1025% (0.38 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 65 24.52 +/- 0.77 0.000% * 0.2222% (0.82 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 65 21.93 +/- 0.84 0.000% * 0.0872% (0.32 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 33 22.15 +/- 1.56 0.000% * 0.1021% (0.38 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 65 25.28 +/- 0.77 0.000% * 0.0998% (0.37 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 106 22.54 +/- 0.64 0.000% * 0.0492% (0.18 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 102 25.71 +/- 0.98 0.000% * 0.0987% (0.36 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 102 24.59 +/- 1.31 0.000% * 0.0473% (0.17 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 293 (4.01, 1.63, 29.57 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.04, residual support = 139.8: * T HA LYS+ 33 - QD LYS+ 33 3.11 +/- 0.79 97.330% * 96.7710% (1.00 5.04 139.81) = 99.990% kept T HA GLU- 29 - QD LYS+ 33 5.98 +/- 1.52 2.327% * 0.3547% (0.92 0.02 0.02) = 0.009% HA VAL 70 - QD LYS+ 33 10.86 +/- 1.62 0.238% * 0.2790% (0.73 0.02 0.02) = 0.001% HA GLN 116 - HD3 LYS+ 111 12.24 +/- 0.67 0.055% * 0.2182% (0.57 0.02 0.02) = 0.000% HA VAL 18 - QD LYS+ 33 14.16 +/- 1.40 0.034% * 0.3391% (0.88 0.02 0.02) = 0.000% HB2 SER 82 - QD LYS+ 33 15.45 +/- 1.22 0.010% * 0.3008% (0.78 0.02 0.02) = 0.000% HA GLN 116 - QD LYS+ 33 21.70 +/- 0.97 0.002% * 0.2790% (0.73 0.02 0.02) = 0.000% HA VAL 18 - HD3 LYS+ 111 23.00 +/- 0.90 0.001% * 0.2652% (0.69 0.02 0.02) = 0.000% HA SER 48 - HD3 LYS+ 111 21.92 +/- 0.92 0.002% * 0.0708% (0.18 0.02 0.02) = 0.000% HA VAL 70 - HD3 LYS+ 111 26.41 +/- 0.72 0.000% * 0.2182% (0.57 0.02 0.02) = 0.000% HA SER 48 - QD LYS+ 33 24.92 +/- 0.83 0.001% * 0.0906% (0.24 0.02 0.02) = 0.000% HB2 SER 82 - HD3 LYS+ 111 30.80 +/- 1.12 0.000% * 0.2352% (0.61 0.02 0.02) = 0.000% T HA LYS+ 33 - HD3 LYS+ 111 34.78 +/- 0.78 0.000% * 0.3005% (0.78 0.02 0.02) = 0.000% T HA GLU- 29 - HD3 LYS+ 111 35.00 +/- 0.80 0.000% * 0.2774% (0.72 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): 20 chemical-shift based assignments, quality = 1.0, support = 4.89, residual support = 139.8: * O T QB LYS+ 33 - QD LYS+ 33 2.40 +/- 0.30 99.891% * 94.9861% (1.00 4.89 139.81) = 100.000% kept HB ILE 56 - HD3 LYS+ 111 8.23 +/- 0.63 0.069% * 0.0846% (0.22 0.02 2.30) = 0.000% HB3 LYS+ 38 - QD LYS+ 33 9.91 +/- 0.85 0.027% * 0.0526% (0.14 0.02 0.02) = 0.000% HG2 ARG+ 54 - HD3 LYS+ 111 14.89 +/- 1.61 0.004% * 0.2808% (0.72 0.02 0.02) = 0.000% QB LYS+ 106 - HD3 LYS+ 111 14.28 +/- 0.84 0.003% * 0.2684% (0.69 0.02 0.02) = 0.000% T HG3 PRO 68 - QD LYS+ 33 16.80 +/- 1.57 0.001% * 0.3248% (0.84 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 33 17.33 +/- 0.86 0.001% * 0.3590% (0.92 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 33 17.45 +/- 0.50 0.001% * 0.3432% (0.88 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 33 18.21 +/- 0.72 0.001% * 0.3718% (0.96 0.02 0.02) = 0.000% HB3 ASP- 105 - HD3 LYS+ 111 17.81 +/- 0.72 0.001% * 0.2908% (0.75 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 33 18.72 +/- 0.48 0.001% * 0.3432% (0.88 0.02 0.02) = 0.000% HB ILE 103 - HD3 LYS+ 111 22.69 +/- 0.87 0.000% * 0.2684% (0.69 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 33 24.64 +/- 1.20 0.000% * 0.3812% (0.98 0.02 0.02) = 0.000% HB3 GLN 90 - HD3 LYS+ 111 24.61 +/- 1.46 0.000% * 0.2981% (0.77 0.02 0.02) = 0.000% HG3 PRO 68 - HD3 LYS+ 111 23.55 +/- 1.08 0.000% * 0.2540% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HD3 LYS+ 111 25.69 +/- 0.93 0.000% * 0.2808% (0.72 0.02 0.02) = 0.000% T HG2 ARG+ 54 - QD LYS+ 33 27.99 +/- 1.35 0.000% * 0.3590% (0.92 0.02 0.02) = 0.000% T QB LYS+ 33 - HD3 LYS+ 111 30.08 +/- 0.75 0.000% * 0.3041% (0.78 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 33 26.42 +/- 0.75 0.000% * 0.1081% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD3 LYS+ 111 31.39 +/- 1.08 0.000% * 0.0412% (0.11 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 296 (1.38, 1.63, 29.57 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 139.8: * O T HG3 LYS+ 33 - QD LYS+ 33 2.32 +/- 0.17 99.755% * 94.8942% (1.00 4.26 139.81) = 99.999% kept HB2 LYS+ 112 - HD3 LYS+ 111 7.32 +/- 1.04 0.211% * 0.2725% (0.61 0.02 23.66) = 0.001% HB3 LEU 73 - QD LYS+ 33 10.38 +/- 0.72 0.015% * 0.4109% (0.92 0.02 0.02) = 0.000% HB VAL 42 - QD LYS+ 33 13.21 +/- 0.77 0.003% * 0.4363% (0.98 0.02 0.02) = 0.000% QB ALA 12 - QD LYS+ 33 15.06 +/- 2.71 0.004% * 0.2700% (0.61 0.02 0.02) = 0.000% QB LEU 98 - QD LYS+ 33 11.23 +/- 0.54 0.008% * 0.1049% (0.24 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QD LYS+ 33 15.82 +/- 1.59 0.001% * 0.3928% (0.88 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QD LYS+ 33 19.46 +/- 1.63 0.000% * 0.4363% (0.98 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HD3 LYS+ 111 17.71 +/- 0.90 0.001% * 0.2112% (0.47 0.02 0.02) = 0.000% HB VAL 42 - HD3 LYS+ 111 20.44 +/- 0.85 0.000% * 0.3412% (0.77 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QD LYS+ 33 20.25 +/- 0.55 0.000% * 0.2700% (0.61 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HD3 LYS+ 111 21.70 +/- 1.14 0.000% * 0.3412% (0.77 0.02 0.02) = 0.000% HB3 LEU 73 - HD3 LYS+ 111 25.40 +/- 0.88 0.000% * 0.3214% (0.72 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD LYS+ 33 26.79 +/- 1.17 0.000% * 0.3484% (0.78 0.02 0.02) = 0.000% QB LEU 98 - HD3 LYS+ 111 21.72 +/- 0.80 0.000% * 0.0821% (0.18 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HD3 LYS+ 111 28.22 +/- 1.13 0.000% * 0.3072% (0.69 0.02 0.02) = 0.000% QB ALA 12 - HD3 LYS+ 111 29.86 +/- 1.62 0.000% * 0.2112% (0.47 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HD3 LYS+ 111 33.61 +/- 0.91 0.000% * 0.3481% (0.78 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.01 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 (0.61) kept Peak 298 (2.92, 1.63, 29.57 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.13, residual support = 139.8: * O T QE LYS+ 33 - QD LYS+ 33 2.10 +/- 0.03 99.982% * 97.4889% (1.00 4.13 139.81) = 100.000% kept HB2 ASN 28 - QD LYS+ 33 9.39 +/- 1.16 0.017% * 0.4517% (0.96 0.02 0.02) = 0.000% T QE LYS+ 65 - QD LYS+ 33 17.99 +/- 1.49 0.000% * 0.3698% (0.78 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 33 16.07 +/- 0.86 0.001% * 0.2029% (0.43 0.02 0.02) = 0.000% T QE LYS+ 65 - HD3 LYS+ 111 19.72 +/- 1.44 0.000% * 0.2892% (0.61 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 33 20.41 +/- 0.69 0.000% * 0.1773% (0.38 0.02 0.02) = 0.000% HB2 ASP- 86 - HD3 LYS+ 111 26.06 +/- 1.12 0.000% * 0.1587% (0.34 0.02 0.02) = 0.000% HB2 ASP- 78 - HD3 LYS+ 111 26.89 +/- 1.35 0.000% * 0.1387% (0.29 0.02 0.02) = 0.000% T QE LYS+ 33 - HD3 LYS+ 111 31.90 +/- 1.17 0.000% * 0.3695% (0.78 0.02 0.02) = 0.000% HB2 ASN 28 - HD3 LYS+ 111 33.73 +/- 0.74 0.000% * 0.3532% (0.75 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 299 (4.01, 2.92, 42.01 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.45, residual support = 139.8: * T HA LYS+ 33 - QE LYS+ 33 3.28 +/- 0.65 94.340% * 97.6199% (1.00 5.45 139.81) = 99.983% kept T HA GLU- 29 - QE LYS+ 33 6.22 +/- 1.19 3.733% * 0.3307% (0.92 0.02 0.02) = 0.013% HA VAL 18 - QE LYS+ 65 7.34 +/- 1.15 1.640% * 0.1418% (0.40 0.02 0.02) = 0.003% HA VAL 70 - QE LYS+ 33 11.36 +/- 1.39 0.137% * 0.2601% (0.73 0.02 0.02) = 0.000% HA VAL 18 - QE LYS+ 33 14.74 +/- 1.45 0.027% * 0.3162% (0.88 0.02 0.02) = 0.000% HA GLN 116 - QE LYS+ 65 12.10 +/- 0.89 0.067% * 0.1167% (0.33 0.02 0.02) = 0.000% HA VAL 70 - QE LYS+ 65 13.19 +/- 0.71 0.032% * 0.1167% (0.33 0.02 0.02) = 0.000% HB2 SER 82 - QE LYS+ 33 15.79 +/- 1.35 0.013% * 0.2804% (0.78 0.02 0.02) = 0.000% HA GLN 116 - QE LYS+ 33 22.29 +/- 1.01 0.002% * 0.2601% (0.73 0.02 0.02) = 0.000% T HA LYS+ 33 - QE LYS+ 65 21.55 +/- 1.27 0.002% * 0.1607% (0.45 0.02 0.02) = 0.000% T HA GLU- 29 - QE LYS+ 65 22.42 +/- 1.18 0.001% * 0.1484% (0.41 0.02 0.02) = 0.000% HB2 SER 82 - QE LYS+ 65 23.73 +/- 1.08 0.001% * 0.1258% (0.35 0.02 0.02) = 0.000% HA SER 48 - QE LYS+ 65 19.82 +/- 1.09 0.003% * 0.0379% (0.11 0.02 0.02) = 0.000% HA SER 48 - QE LYS+ 33 25.46 +/- 1.42 0.001% * 0.0845% (0.24 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 300 (1.86, 2.92, 42.01 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.36, residual support = 139.8: * T QB LYS+ 33 - QE LYS+ 33 2.48 +/- 0.53 99.873% * 96.2981% (1.00 5.36 139.81) = 100.000% kept HB3 LYS+ 38 - QE LYS+ 33 10.07 +/- 1.24 0.099% * 0.0487% (0.14 0.02 0.02) = 0.000% HG3 PRO 68 - QE LYS+ 65 13.12 +/- 0.57 0.008% * 0.1348% (0.37 0.02 0.02) = 0.000% HG2 ARG+ 54 - QE LYS+ 65 14.38 +/- 1.38 0.005% * 0.1489% (0.41 0.02 0.02) = 0.000% HG3 PRO 68 - QE LYS+ 33 17.24 +/- 1.39 0.002% * 0.3004% (0.84 0.02 0.02) = 0.000% HB ILE 103 - QE LYS+ 33 17.86 +/- 0.76 0.001% * 0.3174% (0.88 0.02 0.02) = 0.000% QB LYS+ 81 - QE LYS+ 33 17.68 +/- 1.00 0.001% * 0.3320% (0.92 0.02 0.02) = 0.000% HB3 ASP- 105 - QE LYS+ 33 18.71 +/- 0.89 0.001% * 0.3438% (0.96 0.02 0.02) = 0.000% QB LYS+ 106 - QE LYS+ 33 19.17 +/- 0.66 0.001% * 0.3174% (0.88 0.02 0.02) = 0.000% T QB LYS+ 33 - QE LYS+ 65 17.58 +/- 1.29 0.002% * 0.1613% (0.45 0.02 0.02) = 0.000% HB3 ASP- 105 - QE LYS+ 65 18.16 +/- 0.83 0.001% * 0.1542% (0.43 0.02 0.02) = 0.000% HB ILE 56 - QE LYS+ 65 15.30 +/- 1.01 0.003% * 0.0449% (0.12 0.02 0.02) = 0.000% QB LYS+ 106 - QE LYS+ 65 18.44 +/- 0.74 0.001% * 0.1424% (0.40 0.02 0.02) = 0.000% QB LYS+ 81 - QE LYS+ 65 21.21 +/- 0.87 0.000% * 0.1489% (0.41 0.02 0.02) = 0.000% HB3 GLN 90 - QE LYS+ 33 25.10 +/- 1.10 0.000% * 0.3525% (0.98 0.02 0.02) = 0.000% HB ILE 103 - QE LYS+ 65 22.83 +/- 0.63 0.000% * 0.1424% (0.40 0.02 0.02) = 0.000% HG2 ARG+ 54 - QE LYS+ 33 28.62 +/- 1.57 0.000% * 0.3320% (0.92 0.02 0.02) = 0.000% HB3 GLN 90 - QE LYS+ 65 26.35 +/- 1.05 0.000% * 0.1582% (0.44 0.02 0.02) = 0.000% HB3 LYS+ 38 - QE LYS+ 65 20.80 +/- 0.85 0.001% * 0.0218% (0.06 0.02 0.02) = 0.000% HB ILE 56 - QE LYS+ 33 27.05 +/- 0.91 0.000% * 0.1000% (0.28 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 302 (1.38, 2.92, 42.01 ppm): 18 chemical-shift based assignments, quality = 0.775, support = 4.31, residual support = 138.4: * O T HG3 LYS+ 33 - QE LYS+ 33 2.91 +/- 0.56 36.509% * 70.2478% (1.00 4.53 139.81) = 59.918% kept O T HG3 LYS+ 65 - QE LYS+ 65 2.54 +/- 0.52 63.413% * 27.0554% (0.44 3.97 136.27) = 40.082% kept HB3 LEU 73 - QE LYS+ 33 10.96 +/- 1.07 0.020% * 0.2862% (0.92 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 65 10.89 +/- 1.92 0.018% * 0.0844% (0.27 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 65 12.00 +/- 0.76 0.008% * 0.1364% (0.44 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 33 13.81 +/- 0.86 0.003% * 0.3039% (0.98 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 33 15.28 +/- 2.88 0.004% * 0.1881% (0.61 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 65 13.33 +/- 1.24 0.007% * 0.1089% (0.35 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 65 12.86 +/- 1.11 0.005% * 0.1284% (0.41 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 33 11.61 +/- 0.46 0.008% * 0.0731% (0.24 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 33 16.12 +/- 1.01 0.001% * 0.2736% (0.88 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 33 20.00 +/- 1.66 0.000% * 0.3039% (0.98 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QE LYS+ 65 19.76 +/- 1.20 0.000% * 0.1391% (0.45 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 33 20.73 +/- 0.69 0.000% * 0.1881% (0.61 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 65 17.63 +/- 0.72 0.001% * 0.0328% (0.11 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 65 21.24 +/- 0.78 0.000% * 0.0844% (0.27 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 33 27.40 +/- 1.22 0.000% * 0.2427% (0.78 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 65 25.71 +/- 0.98 0.000% * 0.1228% (0.40 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 303 (1.63, 2.92, 42.01 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.13, residual support = 139.8: * O T QD LYS+ 33 - QE LYS+ 33 2.10 +/- 0.03 99.982% * 97.8723% (1.00 4.13 139.81) = 100.000% kept QB ALA 57 - QE LYS+ 65 10.02 +/- 0.83 0.010% * 0.1545% (0.33 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 65 10.80 +/- 0.83 0.006% * 0.0592% (0.12 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 65 14.40 +/- 0.91 0.001% * 0.2128% (0.45 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 33 19.25 +/- 1.26 0.000% * 0.4743% (1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - QE LYS+ 65 17.99 +/- 1.49 0.000% * 0.2128% (0.45 0.02 0.02) = 0.000% QB ALA 57 - QE LYS+ 33 19.21 +/- 0.80 0.000% * 0.3444% (0.73 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 33 17.17 +/- 1.02 0.000% * 0.1319% (0.28 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 65 19.72 +/- 1.44 0.000% * 0.1666% (0.35 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 33 31.90 +/- 1.17 0.000% * 0.3713% (0.78 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 304 (2.92, 2.92, 42.01 ppm): 2 diagonal assignments: * QE LYS+ 33 - QE LYS+ 33 (1.00) kept QE LYS+ 65 - QE LYS+ 65 (0.35) kept Peak 305 (4.13, 4.13, 54.46 ppm): 2 diagonal assignments: * HA ALA 34 - HA ALA 34 (0.61) kept HA ALA 124 - HA ALA 124 (0.04) kept Peak 306 (1.28, 4.13, 54.46 ppm): 8 chemical-shift based assignments, quality = 0.613, support = 1.93, residual support = 21.6: * O T QB ALA 34 - HA ALA 34 2.13 +/- 0.02 99.905% * 97.3583% (0.61 1.93 21.58) = 100.000% kept HG3 LYS+ 38 - HA ALA 34 6.90 +/- 0.21 0.089% * 0.3034% (0.18 0.02 0.02) = 0.000% QG2 THR 23 - HA ALA 34 14.70 +/- 0.24 0.001% * 1.2615% (0.77 0.02 0.02) = 0.000% T QB ALA 34 - HA ALA 124 12.56 +/- 0.76 0.003% * 0.1418% (0.09 0.02 0.02) = 0.000% QG2 ILE 56 - HA ALA 34 20.50 +/- 0.59 0.000% * 0.6264% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ALA 124 13.41 +/- 1.19 0.002% * 0.0427% (0.03 0.02 0.02) = 0.000% QG2 ILE 56 - HA ALA 124 19.76 +/- 0.56 0.000% * 0.0882% (0.05 0.02 0.02) = 0.000% QG2 THR 23 - HA ALA 124 23.24 +/- 0.75 0.000% * 0.1776% (0.11 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 307 (4.13, 1.28, 18.57 ppm): 7 chemical-shift based assignments, quality = 0.613, support = 1.93, residual support = 21.6: * O T HA ALA 34 - QB ALA 34 2.13 +/- 0.02 99.695% * 95.5630% (0.61 1.93 21.58) = 99.998% kept HA1 GLY 101 - QB ALA 34 7.16 +/- 1.57 0.253% * 0.6149% (0.38 0.02 0.02) = 0.002% HA ASN 28 - QB ALA 34 7.63 +/- 0.16 0.048% * 1.2382% (0.77 0.02 0.02) = 0.001% T HA ALA 124 - QB ALA 34 12.56 +/- 0.76 0.003% * 0.4101% (0.25 0.02 0.02) = 0.000% HA LEU 115 - QB ALA 34 15.75 +/- 0.20 0.001% * 1.2077% (0.75 0.02 0.02) = 0.000% HA GLU- 114 - QB ALA 34 18.75 +/- 0.24 0.000% * 0.3512% (0.22 0.02 0.02) = 0.000% HA ARG+ 54 - QB ALA 34 21.31 +/- 0.45 0.000% * 0.6149% (0.38 0.02 0.02) = 0.000% Distance limit 3.08 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 (0.61) kept Peak 309 (4.38, 4.38, 56.42 ppm): 1 diagonal assignment: * HA ASN 35 - HA ASN 35 (1.00) kept Peak 310 (2.95, 4.38, 56.42 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.02, residual support = 48.4: * O T HB2 ASN 35 - HA ASN 35 2.75 +/- 0.06 99.987% * 99.4286% (1.00 4.02 48.37) = 100.000% kept HB2 ASP- 86 - HA ASN 35 14.49 +/- 0.51 0.005% * 0.3296% (0.67 0.02 0.02) = 0.000% T HB2 ASN 28 - HA ASN 35 13.48 +/- 0.21 0.007% * 0.0813% (0.16 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASN 35 22.04 +/- 0.89 0.000% * 0.1605% (0.32 0.02 0.02) = 0.000% Distance limit 3.15 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 (0.02) 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): 5 chemical-shift based assignments, quality = 1.0, support = 4.83, residual support = 68.8: * O T QB GLU- 36 - HA GLU- 36 2.30 +/- 0.18 99.994% * 99.0428% (1.00 4.83 68.76) = 100.000% kept T HB3 GLU- 29 - HA GLU- 36 13.26 +/- 0.37 0.003% * 0.2978% (0.73 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLU- 36 13.00 +/- 0.45 0.003% * 0.0812% (0.20 0.02 0.02) = 0.000% HB3 GLU- 79 - HA GLU- 36 23.72 +/- 0.74 0.000% * 0.4020% (0.98 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLU- 36 29.64 +/- 0.97 0.000% * 0.1762% (0.43 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 316 (2.46, 4.10, 58.69 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 68.8: * O T HG2 GLU- 36 - HA GLU- 36 3.23 +/- 0.81 99.998% * 99.2911% (1.00 3.00 68.76) = 100.000% kept HG3 MET 96 - HA GLU- 36 21.42 +/- 0.55 0.002% * 0.5529% (0.84 0.02 0.02) = 0.000% HB3 ASP- 62 - HA GLU- 36 27.31 +/- 0.44 0.000% * 0.1560% (0.24 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 317 (2.31, 4.10, 58.69 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 68.8: * O T HG3 GLU- 36 - HA GLU- 36 3.48 +/- 0.10 99.996% * 97.7561% (1.00 3.00 68.76) = 100.000% kept QG GLU- 114 - HA GLU- 36 25.06 +/- 0.61 0.001% * 0.6388% (0.98 0.02 0.02) = 0.000% HB2 GLU- 79 - HA GLU- 36 25.02 +/- 0.86 0.001% * 0.6016% (0.92 0.02 0.02) = 0.000% HG3 GLU- 25 - HA GLU- 36 20.90 +/- 0.27 0.002% * 0.1072% (0.16 0.02 0.02) = 0.000% HG2 MET 92 - HA GLU- 36 32.54 +/- 0.95 0.000% * 0.6517% (1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 36 34.48 +/- 1.50 0.000% * 0.2446% (0.38 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 328 (4.10, 2.46, 36.40 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 68.8: * O T HA GLU- 36 - HG2 GLU- 36 3.23 +/- 0.81 99.993% * 98.9661% (1.00 3.00 68.76) = 100.000% kept HA ALA 124 - HG2 GLU- 36 18.68 +/- 1.00 0.005% * 0.2476% (0.38 0.02 0.02) = 0.000% HA LYS+ 81 - HG2 GLU- 36 23.74 +/- 0.81 0.001% * 0.6307% (0.96 0.02 0.02) = 0.000% HA ARG+ 54 - HG2 GLU- 36 32.77 +/- 1.57 0.000% * 0.1555% (0.24 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 329 (2.15, 2.46, 36.40 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.32, residual support = 68.8: * O QB GLU- 36 - HG2 GLU- 36 2.46 +/- 0.07 99.974% * 98.9310% (1.00 4.32 68.76) = 100.000% kept HB3 GLU- 29 - HG2 GLU- 36 11.42 +/- 1.23 0.011% * 0.3326% (0.73 0.02 0.02) = 0.000% HG3 GLU- 29 - HG2 GLU- 36 11.06 +/- 1.25 0.014% * 0.0906% (0.20 0.02 0.02) = 0.000% HB3 GLU- 79 - HG2 GLU- 36 22.42 +/- 1.56 0.000% * 0.4490% (0.98 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 GLU- 36 29.53 +/- 1.19 0.000% * 0.1968% (0.43 0.02 0.02) = 0.000% Distance limit 2.88 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): 6 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 68.8: * O T HG3 GLU- 36 - HG2 GLU- 36 1.75 +/- 0.00 100.000% * 97.7561% (1.00 3.00 68.76) = 100.000% kept HB2 GLU- 79 - HG2 GLU- 36 23.67 +/- 1.63 0.000% * 0.6016% (0.92 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 GLU- 36 19.06 +/- 1.18 0.000% * 0.1072% (0.16 0.02 0.02) = 0.000% QG GLU- 114 - HG2 GLU- 36 25.53 +/- 0.81 0.000% * 0.6388% (0.98 0.02 0.02) = 0.000% HG2 MET 92 - HG2 GLU- 36 32.44 +/- 1.16 0.000% * 0.6517% (1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HG2 GLU- 36 34.06 +/- 1.71 0.000% * 0.2446% (0.38 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 333 (4.10, 2.31, 36.40 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 68.8: * O T HA GLU- 36 - HG3 GLU- 36 3.48 +/- 0.10 99.995% * 98.9661% (1.00 3.00 68.76) = 100.000% kept HA ALA 124 - HG3 GLU- 36 19.14 +/- 1.21 0.004% * 0.2476% (0.38 0.02 0.02) = 0.000% HA LYS+ 81 - HG3 GLU- 36 24.82 +/- 0.41 0.001% * 0.6307% (0.96 0.02 0.02) = 0.000% HA ARG+ 54 - HG3 GLU- 36 33.79 +/- 1.04 0.000% * 0.1555% (0.24 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 334 (2.15, 2.31, 36.40 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.32, residual support = 68.8: * O QB GLU- 36 - HG3 GLU- 36 2.32 +/- 0.09 99.988% * 98.9310% (1.00 4.32 68.76) = 100.000% kept HB3 GLU- 29 - HG3 GLU- 36 12.12 +/- 0.41 0.005% * 0.3326% (0.73 0.02 0.02) = 0.000% HG3 GLU- 29 - HG3 GLU- 36 11.55 +/- 0.56 0.007% * 0.0906% (0.20 0.02 0.02) = 0.000% HB3 GLU- 79 - HG3 GLU- 36 23.42 +/- 0.75 0.000% * 0.4490% (0.98 0.02 0.02) = 0.000% HB2 GLN 90 - HG3 GLU- 36 30.65 +/- 1.03 0.000% * 0.1968% (0.43 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 336 (2.46, 2.31, 36.40 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 68.8: * O T HG2 GLU- 36 - HG3 GLU- 36 1.75 +/- 0.00 100.000% * 99.2911% (1.00 3.00 68.76) = 100.000% kept HG3 MET 96 - HG3 GLU- 36 23.05 +/- 0.41 0.000% * 0.5529% (0.84 0.02 0.02) = 0.000% HB3 ASP- 62 - HG3 GLU- 36 27.66 +/- 1.39 0.000% * 0.1560% (0.24 0.02 0.02) = 0.000% Distance limit 2.42 A violated in 0 structures by 0.00 A, kept. Peak 337 (2.31, 2.31, 36.40 ppm): 1 diagonal assignment: * HG3 GLU- 36 - HG3 GLU- 36 (1.00) 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 (0.96) kept HA SER 13 - HA SER 13 (0.07) kept Peak 339 (4.03, 4.42, 58.68 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 24.2: * O T HB2 SER 37 - HA SER 37 2.89 +/- 0.26 99.856% * 96.9577% (1.00 2.31 24.16) = 100.000% kept HA VAL 70 - HA SER 37 9.90 +/- 0.67 0.075% * 0.1661% (0.20 0.02 0.02) = 0.000% HA1 GLY 16 - HA SER 13 10.90 +/- 0.71 0.044% * 0.1469% (0.18 0.02 0.02) = 0.000% HA1 GLY 16 - HA SER 37 14.55 +/- 1.02 0.008% * 0.5597% (0.67 0.02 0.02) = 0.000% HA GLN 116 - HA THR 46 14.67 +/- 0.56 0.006% * 0.1627% (0.19 0.02 0.02) = 0.000% HA1 GLY 16 - HA THR 46 19.88 +/- 0.50 0.001% * 0.5485% (0.65 0.02 0.02) = 0.000% T HB2 SER 37 - HA SER 13 19.01 +/- 1.54 0.002% * 0.2202% (0.26 0.02 0.02) = 0.000% HA VAL 70 - HA SER 13 15.23 +/- 1.37 0.007% * 0.0436% (0.05 0.02 0.02) = 0.000% T HB2 SER 37 - HA THR 46 25.54 +/- 0.76 0.000% * 0.8223% (0.98 0.02 0.02) = 0.000% HA VAL 70 - HA THR 46 21.73 +/- 0.40 0.001% * 0.1627% (0.19 0.02 0.02) = 0.000% HA GLN 116 - HA SER 37 23.11 +/- 0.48 0.000% * 0.1661% (0.20 0.02 0.02) = 0.000% HA GLN 116 - HA SER 13 23.54 +/- 0.97 0.000% * 0.0436% (0.05 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 340 (3.88, 4.42, 58.68 ppm): 15 chemical-shift based assignments, quality = 0.559, support = 2.24, residual support = 20.7: * O T HB3 SER 37 - HA SER 37 2.73 +/- 0.16 34.342% * 83.0029% (0.67 2.31 24.16) = 80.944% kept O T QB SER 13 - HA SER 13 2.44 +/- 0.12 65.442% * 10.2529% (0.10 1.93 6.03) = 19.053% kept HB THR 39 - HA SER 37 6.42 +/- 0.11 0.203% * 0.4627% (0.43 0.02 3.69) = 0.003% HA ILE 89 - HA THR 46 10.77 +/- 0.47 0.009% * 0.7039% (0.65 0.02 0.02) = 0.000% HB THR 118 - HA THR 46 14.04 +/- 0.27 0.002% * 1.0502% (0.98 0.02 0.02) = 0.000% T QB SER 13 - HA SER 37 19.11 +/- 1.69 0.000% * 0.4042% (0.38 0.02 0.02) = 0.000% HB THR 118 - HA SER 37 22.98 +/- 0.34 0.000% * 1.0717% (1.00 0.02 0.02) = 0.000% T HB3 SER 37 - HA SER 13 18.35 +/- 1.71 0.000% * 0.1885% (0.18 0.02 0.02) = 0.000% HB THR 39 - HA THR 46 21.42 +/- 0.26 0.000% * 0.4534% (0.42 0.02 0.02) = 0.000% HB THR 39 - HA SER 13 18.62 +/- 1.30 0.000% * 0.1214% (0.11 0.02 0.02) = 0.000% T HB3 SER 37 - HA THR 46 25.71 +/- 0.33 0.000% * 0.7039% (0.65 0.02 0.02) = 0.000% HA ILE 89 - HA SER 37 27.26 +/- 0.33 0.000% * 0.7184% (0.67 0.02 0.02) = 0.000% T QB SER 13 - HA THR 46 25.44 +/- 2.06 0.000% * 0.3961% (0.37 0.02 0.02) = 0.000% HB THR 118 - HA SER 13 27.03 +/- 0.80 0.000% * 0.2812% (0.26 0.02 0.02) = 0.000% HA ILE 89 - HA SER 13 34.37 +/- 1.35 0.000% * 0.1885% (0.18 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 341 (4.42, 4.03, 64.19 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 24.2: * O T HA SER 37 - HB2 SER 37 2.89 +/- 0.26 99.977% * 97.3898% (1.00 2.31 24.16) = 100.000% kept HA VAL 42 - HB2 SER 37 13.88 +/- 0.72 0.010% * 0.2737% (0.32 0.02 0.02) = 0.000% HA GLN 17 - HB2 SER 37 16.76 +/- 0.88 0.003% * 0.8429% (1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB2 SER 37 14.72 +/- 1.10 0.007% * 0.2344% (0.28 0.02 0.02) = 0.000% T HA SER 13 - HB2 SER 37 19.01 +/- 1.54 0.002% * 0.2344% (0.28 0.02 0.02) = 0.000% T HA THR 46 - HB2 SER 37 25.54 +/- 0.76 0.000% * 0.8262% (0.98 0.02 0.02) = 0.000% HA PRO 58 - HB2 SER 37 23.49 +/- 0.80 0.000% * 0.1987% (0.24 0.02 0.02) = 0.000% Distance limit 3.49 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): 5 chemical-shift based assignments, quality = 0.667, support = 2.0, residual support = 24.2: * O T HB3 SER 37 - HB2 SER 37 1.75 +/- 0.00 99.378% * 96.4333% (0.67 2.00 24.16) = 99.996% kept HB THR 39 - HB2 SER 37 4.32 +/- 0.68 0.622% * 0.6211% (0.43 0.02 3.69) = 0.004% T QB SER 13 - HB2 SER 37 17.87 +/- 1.60 0.000% * 0.5426% (0.38 0.02 0.02) = 0.000% HB THR 118 - HB2 SER 37 21.85 +/- 0.78 0.000% * 1.4386% (1.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 SER 37 25.39 +/- 0.79 0.000% * 0.9643% (0.67 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 344 (4.42, 3.88, 64.19 ppm): 14 chemical-shift based assignments, quality = 0.555, support = 2.24, residual support = 20.6: * O T HA SER 37 - HB3 SER 37 2.73 +/- 0.16 34.356% * 85.1434% (0.67 2.31 24.16) = 80.229% kept O T HA SER 13 - QB SER 13 2.44 +/- 0.12 65.470% * 11.0100% (0.10 1.93 6.03) = 19.770% kept HA GLU- 15 - QB SER 13 7.13 +/- 0.85 0.155% * 0.1139% (0.10 0.02 0.02) = 0.000% HA GLN 17 - QB SER 13 10.62 +/- 1.14 0.013% * 0.4097% (0.37 0.02 0.02) = 0.000% HA GLN 17 - HB3 SER 37 16.25 +/- 0.86 0.001% * 0.7369% (0.67 0.02 0.02) = 0.000% HA VAL 42 - HB3 SER 37 13.86 +/- 0.24 0.002% * 0.2392% (0.22 0.02 0.02) = 0.000% HA GLU- 15 - HB3 SER 37 14.14 +/- 1.20 0.002% * 0.2049% (0.19 0.02 0.02) = 0.000% T HA SER 37 - QB SER 13 19.11 +/- 1.69 0.000% * 0.4097% (0.37 0.02 0.02) = 0.000% T HA SER 13 - HB3 SER 37 18.35 +/- 1.71 0.000% * 0.2049% (0.19 0.02 0.02) = 0.000% T HA THR 46 - HB3 SER 37 25.71 +/- 0.33 0.000% * 0.7223% (0.65 0.02 0.02) = 0.000% HA PRO 58 - QB SER 13 18.83 +/- 1.52 0.000% * 0.0966% (0.09 0.02 0.02) = 0.000% HA VAL 42 - QB SER 13 20.39 +/- 1.06 0.000% * 0.1330% (0.12 0.02 0.02) = 0.000% T HA THR 46 - QB SER 13 25.44 +/- 2.06 0.000% * 0.4016% (0.36 0.02 0.02) = 0.000% HA PRO 58 - HB3 SER 37 23.21 +/- 0.40 0.000% * 0.1737% (0.16 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 345 (4.03, 3.88, 64.19 ppm): 8 chemical-shift based assignments, quality = 0.667, support = 2.0, residual support = 24.2: * O T HB2 SER 37 - HB3 SER 37 1.75 +/- 0.00 99.981% * 97.8381% (0.67 2.00 24.16) = 100.000% kept HA VAL 70 - HB3 SER 37 7.90 +/- 0.78 0.014% * 0.1936% (0.13 0.02 0.02) = 0.000% HA1 GLY 16 - QB SER 13 10.36 +/- 0.73 0.003% * 0.3628% (0.25 0.02 0.02) = 0.000% HA1 GLY 16 - HB3 SER 37 12.11 +/- 1.13 0.001% * 0.6526% (0.44 0.02 0.02) = 0.000% T HB2 SER 37 - QB SER 13 17.87 +/- 1.60 0.000% * 0.5440% (0.37 0.02 0.02) = 0.000% HA VAL 70 - QB SER 13 14.27 +/- 1.23 0.000% * 0.1077% (0.07 0.02 0.02) = 0.000% HA GLN 116 - HB3 SER 37 21.30 +/- 0.53 0.000% * 0.1936% (0.13 0.02 0.02) = 0.000% HA GLN 116 - QB SER 13 21.18 +/- 1.04 0.000% * 0.1077% (0.07 0.02 0.02) = 0.000% Distance limit 2.72 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 (0.44) kept QB SER 13 - QB SER 13 (0.14) kept Peak 347 (3.78, 3.78, 58.04 ppm): 1 diagonal assignment: * HA LYS+ 38 - HA LYS+ 38 (1.00) kept Peak 348 (2.18, 3.78, 58.04 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 206.1: * O T HB2 LYS+ 38 - HA LYS+ 38 2.73 +/- 0.22 99.996% * 99.7717% (1.00 6.31 206.09) = 100.000% kept HG3 GLU- 29 - HA LYS+ 38 15.32 +/- 0.49 0.003% * 0.1538% (0.49 0.02 0.02) = 0.000% HB2 GLN 90 - HA LYS+ 38 27.66 +/- 0.88 0.000% * 0.0745% (0.24 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 349 (1.88, 3.78, 58.04 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 206.1: * O T HB3 LYS+ 38 - HA LYS+ 38 2.88 +/- 0.18 99.680% * 98.6721% (1.00 5.62 206.09) = 100.000% kept QB LYS+ 33 - HA LYS+ 38 7.77 +/- 0.34 0.284% * 0.0475% (0.14 0.02 0.02) = 0.000% HB3 GLN 30 - HA LYS+ 38 11.37 +/- 0.76 0.032% * 0.3097% (0.88 0.02 0.02) = 0.000% QB LYS+ 106 - HA LYS+ 38 16.42 +/- 0.55 0.003% * 0.1139% (0.32 0.02 0.02) = 0.000% QB LYS+ 81 - HA LYS+ 38 21.79 +/- 0.51 0.001% * 0.0976% (0.28 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 38 27.24 +/- 0.51 0.000% * 0.3240% (0.92 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 38 27.59 +/- 1.31 0.000% * 0.2341% (0.67 0.02 0.02) = 0.000% HB3 PRO 58 - HA LYS+ 38 25.17 +/- 0.29 0.000% * 0.1317% (0.38 0.02 0.02) = 0.000% HB3 GLN 90 - HA LYS+ 38 27.27 +/- 0.77 0.000% * 0.0694% (0.20 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 350 (1.32, 3.78, 58.04 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 206.1: * O T HG2 LYS+ 38 - HA LYS+ 38 2.14 +/- 0.10 98.417% * 98.9583% (1.00 6.31 206.09) = 99.995% kept T HG2 LYS+ 99 - HA LYS+ 38 4.52 +/- 0.56 1.575% * 0.2997% (0.96 0.02 0.02) = 0.005% HB2 LEU 31 - HA LYS+ 38 10.75 +/- 0.28 0.006% * 0.1526% (0.49 0.02 0.02) = 0.000% QB ALA 88 - HA LYS+ 38 19.84 +/- 0.61 0.000% * 0.2091% (0.67 0.02 0.02) = 0.000% HB2 LEU 63 - HA LYS+ 38 18.07 +/- 0.41 0.000% * 0.0516% (0.16 0.02 0.02) = 0.000% HB3 LEU 80 - HA LYS+ 38 20.35 +/- 0.41 0.000% * 0.0872% (0.28 0.02 0.02) = 0.000% QG2 THR 77 - HA LYS+ 38 19.15 +/- 0.44 0.000% * 0.0516% (0.16 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LYS+ 38 29.97 +/- 0.65 0.000% * 0.1901% (0.61 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 351 (1.26, 3.78, 58.04 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 206.0: * O T HG3 LYS+ 38 - HA LYS+ 38 3.23 +/- 0.09 85.959% * 98.8988% (1.00 6.28 206.09) = 99.967% kept QB ALA 34 - HA LYS+ 38 4.54 +/- 0.17 11.453% * 0.1910% (0.61 0.02 0.02) = 0.026% QG2 THR 39 - HA LYS+ 38 5.80 +/- 0.02 2.581% * 0.2465% (0.78 0.02 22.04) = 0.007% QG2 ILE 56 - HA LYS+ 38 21.69 +/- 0.65 0.001% * 0.2779% (0.88 0.02 0.02) = 0.000% HG13 ILE 19 - HA LYS+ 38 18.20 +/- 1.01 0.003% * 0.0876% (0.28 0.02 0.02) = 0.000% QG2 THR 23 - HA LYS+ 38 17.87 +/- 0.31 0.003% * 0.0518% (0.16 0.02 0.02) = 0.000% QB ALA 91 - HA LYS+ 38 23.62 +/- 0.75 0.001% * 0.2465% (0.78 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 352 (1.67, 3.78, 58.04 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 206.1: * T QD LYS+ 38 - HA LYS+ 38 3.55 +/- 0.09 99.798% * 98.7124% (1.00 5.75 206.09) = 100.000% kept QD LYS+ 102 - HA LYS+ 38 10.89 +/- 1.39 0.166% * 0.2082% (0.61 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 38 16.56 +/- 0.52 0.010% * 0.2687% (0.78 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 38 17.73 +/- 0.50 0.007% * 0.3169% (0.92 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 38 15.33 +/- 0.67 0.016% * 0.0955% (0.28 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 38 20.38 +/- 0.96 0.003% * 0.2868% (0.84 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 38 28.43 +/- 0.62 0.000% * 0.1115% (0.32 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 353 (3.78, 2.18, 29.57 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 206.1: * O T HA LYS+ 38 - HB2 LYS+ 38 2.73 +/- 0.22 99.999% * 99.8813% (1.00 6.31 206.09) = 100.000% kept HA VAL 24 - HB2 LYS+ 38 19.56 +/- 0.24 0.001% * 0.1187% (0.38 0.02 0.02) = 0.000% Distance limit 3.89 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): 9 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 206.1: * O T HB3 LYS+ 38 - HB2 LYS+ 38 1.75 +/- 0.00 99.994% * 98.5959% (1.00 5.31 206.09) = 100.000% kept QB LYS+ 33 - HB2 LYS+ 38 9.22 +/- 0.57 0.005% * 0.0502% (0.14 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 LYS+ 38 13.37 +/- 0.82 0.001% * 0.3275% (0.88 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 LYS+ 38 17.59 +/- 1.08 0.000% * 0.1205% (0.32 0.02 0.02) = 0.000% HB ILE 56 - HB2 LYS+ 38 28.11 +/- 0.79 0.000% * 0.3426% (0.92 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 LYS+ 38 23.90 +/- 0.60 0.000% * 0.1032% (0.28 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 LYS+ 38 25.64 +/- 0.43 0.000% * 0.1393% (0.38 0.02 0.02) = 0.000% HB2 MET 92 - HB2 LYS+ 38 29.35 +/- 1.50 0.000% * 0.2475% (0.67 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 LYS+ 38 29.46 +/- 1.08 0.000% * 0.0734% (0.20 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 356 (1.32, 2.18, 29.57 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.63, residual support = 206.1: * O T HG2 LYS+ 38 - HB2 LYS+ 38 2.82 +/- 0.13 97.307% * 98.8337% (1.00 5.63 206.09) = 99.991% kept T HG2 LYS+ 99 - HB2 LYS+ 38 5.48 +/- 1.00 2.681% * 0.3355% (0.96 0.02 0.02) = 0.009% HB2 LEU 31 - HB2 LYS+ 38 13.27 +/- 0.28 0.009% * 0.1708% (0.49 0.02 0.02) = 0.000% QB ALA 88 - HB2 LYS+ 38 21.68 +/- 0.96 0.000% * 0.2341% (0.67 0.02 0.02) = 0.000% HB2 LEU 63 - HB2 LYS+ 38 18.22 +/- 0.53 0.001% * 0.0577% (0.16 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 LYS+ 38 22.41 +/- 0.53 0.000% * 0.0976% (0.28 0.02 0.02) = 0.000% QG2 THR 77 - HB2 LYS+ 38 20.72 +/- 0.58 0.001% * 0.0577% (0.16 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB2 LYS+ 38 30.49 +/- 1.02 0.000% * 0.2129% (0.61 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 357 (1.26, 2.18, 29.57 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 206.1: * O T HG3 LYS+ 38 - HB2 LYS+ 38 2.73 +/- 0.34 98.339% * 98.7009% (1.00 5.31 206.09) = 99.996% kept QG2 THR 39 - HB2 LYS+ 38 6.19 +/- 0.20 0.810% * 0.2908% (0.78 0.02 22.04) = 0.002% QB ALA 34 - HB2 LYS+ 38 6.32 +/- 0.19 0.848% * 0.2253% (0.61 0.02 0.02) = 0.002% QG2 ILE 56 - HB2 LYS+ 38 22.57 +/- 0.82 0.000% * 0.3278% (0.88 0.02 0.02) = 0.000% HG13 ILE 19 - HB2 LYS+ 38 18.86 +/- 1.06 0.001% * 0.1033% (0.28 0.02 0.02) = 0.000% QB ALA 91 - HB2 LYS+ 38 25.25 +/- 0.91 0.000% * 0.2908% (0.78 0.02 0.02) = 0.000% QG2 THR 23 - HB2 LYS+ 38 19.57 +/- 0.32 0.001% * 0.0611% (0.16 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 359 (3.78, 1.88, 29.57 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 206.1: * O T HA LYS+ 38 - HB3 LYS+ 38 2.88 +/- 0.18 99.999% * 99.8667% (1.00 5.62 206.09) = 100.000% kept HA VAL 24 - HB3 LYS+ 38 19.62 +/- 0.17 0.001% * 0.1333% (0.38 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 360 (2.18, 1.88, 29.57 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 206.1: * O T HB2 LYS+ 38 - HB3 LYS+ 38 1.75 +/- 0.00 100.000% * 99.7288% (1.00 5.31 206.09) = 100.000% kept HG3 GLU- 29 - HB3 LYS+ 38 17.19 +/- 0.64 0.000% * 0.1827% (0.49 0.02 0.02) = 0.000% T HB2 GLN 90 - HB3 LYS+ 38 30.07 +/- 1.02 0.000% * 0.0885% (0.24 0.02 0.02) = 0.000% Distance limit 2.76 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): 8 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 206.1: * O T HG2 LYS+ 38 - HB3 LYS+ 38 2.91 +/- 0.12 98.208% * 98.7647% (1.00 5.31 206.09) = 99.993% kept T HG2 LYS+ 99 - HB3 LYS+ 38 5.86 +/- 0.72 1.778% * 0.3554% (0.96 0.02 0.02) = 0.007% HB2 LEU 31 - HB3 LYS+ 38 13.37 +/- 0.22 0.011% * 0.1809% (0.49 0.02 0.02) = 0.000% QB ALA 88 - HB3 LYS+ 38 21.92 +/- 0.57 0.001% * 0.2479% (0.67 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LYS+ 38 18.25 +/- 0.68 0.002% * 0.0611% (0.16 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LYS+ 38 22.54 +/- 0.31 0.000% * 0.1034% (0.28 0.02 0.02) = 0.000% QG2 THR 77 - HB3 LYS+ 38 20.85 +/- 0.44 0.001% * 0.0611% (0.16 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LYS+ 38 30.69 +/- 0.87 0.000% * 0.2255% (0.61 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 363 (1.26, 1.88, 29.57 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 206.1: * O T HG3 LYS+ 38 - HB3 LYS+ 38 2.59 +/- 0.32 98.641% * 98.6205% (1.00 5.00 206.09) = 99.996% kept QG2 THR 39 - HB3 LYS+ 38 6.04 +/- 0.12 0.766% * 0.3088% (0.78 0.02 22.04) = 0.002% QB ALA 34 - HB3 LYS+ 38 6.34 +/- 0.11 0.592% * 0.2393% (0.61 0.02 0.02) = 0.001% T QG2 ILE 56 - HB3 LYS+ 38 22.71 +/- 0.75 0.000% * 0.3481% (0.88 0.02 0.02) = 0.000% HG13 ILE 19 - HB3 LYS+ 38 18.70 +/- 1.12 0.001% * 0.1097% (0.28 0.02 0.02) = 0.000% QB ALA 91 - HB3 LYS+ 38 25.40 +/- 0.92 0.000% * 0.3088% (0.78 0.02 0.02) = 0.000% QG2 THR 23 - HB3 LYS+ 38 19.59 +/- 0.26 0.001% * 0.0649% (0.16 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 364 (1.67, 1.88, 29.57 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.63, residual support = 206.1: * O T QD LYS+ 38 - HB3 LYS+ 38 2.45 +/- 0.33 99.988% * 98.4067% (1.00 4.63 206.09) = 100.000% kept QD LYS+ 102 - HB3 LYS+ 38 13.00 +/- 1.48 0.007% * 0.2577% (0.61 0.02 0.02) = 0.000% HB2 LYS+ 121 - HB3 LYS+ 38 16.68 +/- 0.81 0.001% * 0.3325% (0.78 0.02 0.02) = 0.000% HB2 LEU 123 - HB3 LYS+ 38 14.52 +/- 0.88 0.003% * 0.1181% (0.28 0.02 0.02) = 0.000% HB VAL 83 - HB3 LYS+ 38 20.17 +/- 0.48 0.000% * 0.3922% (0.92 0.02 0.02) = 0.000% T QD LYS+ 65 - HB3 LYS+ 38 20.22 +/- 1.06 0.000% * 0.3549% (0.84 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LYS+ 38 30.14 +/- 0.72 0.000% * 0.1379% (0.32 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 365 (3.78, 1.32, 25.69 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 206.1: * O T HA LYS+ 38 - HG2 LYS+ 38 2.14 +/- 0.10 98.424% * 99.7659% (1.00 6.31 206.09) = 99.999% kept T HA LYS+ 38 - HG2 LYS+ 99 4.52 +/- 0.56 1.575% * 0.0840% (0.27 0.02 0.02) = 0.001% HA VAL 24 - HG2 LYS+ 38 19.06 +/- 0.26 0.000% * 0.1186% (0.38 0.02 0.02) = 0.000% HA VAL 24 - HG2 LYS+ 99 17.15 +/- 0.78 0.000% * 0.0315% (0.10 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 366 (2.18, 1.32, 25.69 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.63, residual support = 206.1: * O T HB2 LYS+ 38 - HG2 LYS+ 38 2.82 +/- 0.13 97.314% * 99.5826% (1.00 5.63 206.09) = 99.997% kept T HB2 LYS+ 38 - HG2 LYS+ 99 5.48 +/- 1.00 2.681% * 0.0940% (0.27 0.02 0.02) = 0.003% HG3 GLU- 29 - HG2 LYS+ 38 16.50 +/- 0.51 0.003% * 0.1721% (0.49 0.02 0.02) = 0.000% HG3 GLU- 29 - HG2 LYS+ 99 17.69 +/- 1.01 0.002% * 0.0457% (0.13 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 LYS+ 38 29.11 +/- 0.92 0.000% * 0.0834% (0.24 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 LYS+ 99 25.23 +/- 0.92 0.000% * 0.0222% (0.06 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 367 (1.88, 1.32, 25.69 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 206.1: * O T HB3 LYS+ 38 - HG2 LYS+ 38 2.91 +/- 0.12 97.997% * 98.1328% (1.00 5.31 206.09) = 99.998% kept T HB3 LYS+ 38 - HG2 LYS+ 99 5.86 +/- 0.72 1.774% * 0.0982% (0.27 0.02 0.02) = 0.002% QB LYS+ 33 - HG2 LYS+ 38 9.00 +/- 0.37 0.121% * 0.0500% (0.14 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 38 13.21 +/- 0.73 0.013% * 0.3259% (0.88 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 99 12.22 +/- 1.10 0.021% * 0.0866% (0.23 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 LYS+ 99 10.28 +/- 0.80 0.055% * 0.0133% (0.04 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 LYS+ 99 12.81 +/- 0.31 0.014% * 0.0319% (0.09 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 LYS+ 38 17.49 +/- 0.67 0.002% * 0.1199% (0.32 0.02 0.02) = 0.000% QB LYS+ 81 - HG2 LYS+ 38 23.22 +/- 0.58 0.000% * 0.1027% (0.28 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 38 28.98 +/- 0.57 0.000% * 0.3409% (0.92 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 99 23.69 +/- 0.48 0.000% * 0.0906% (0.25 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 38 29.16 +/- 1.31 0.000% * 0.2463% (0.67 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 38 27.07 +/- 0.38 0.000% * 0.1386% (0.38 0.02 0.02) = 0.000% QB LYS+ 81 - HG2 LYS+ 99 20.70 +/- 0.56 0.001% * 0.0273% (0.07 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 99 24.38 +/- 1.06 0.000% * 0.0655% (0.18 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 99 22.44 +/- 0.28 0.000% * 0.0368% (0.10 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 38 28.68 +/- 0.80 0.000% * 0.0731% (0.20 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 99 24.80 +/- 0.48 0.000% * 0.0194% (0.05 0.02 0.02) = 0.000% Distance limit 3.62 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 (0.25) kept Peak 369 (1.26, 1.32, 25.69 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 206.1: * O T HG3 LYS+ 38 - HG2 LYS+ 38 1.75 +/- 0.00 99.662% * 98.4547% (1.00 5.98 206.09) = 100.000% kept QB ALA 34 - HG2 LYS+ 99 5.21 +/- 0.75 0.206% * 0.0531% (0.16 0.02 0.02) = 0.000% QB ALA 34 - HG2 LYS+ 38 6.22 +/- 0.19 0.051% * 0.1998% (0.61 0.02 0.02) = 0.000% QG2 THR 39 - HG2 LYS+ 38 7.39 +/- 0.07 0.018% * 0.2578% (0.78 0.02 22.04) = 0.000% QG2 THR 39 - HG2 LYS+ 99 6.66 +/- 0.59 0.039% * 0.0685% (0.21 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HG2 LYS+ 99 7.06 +/- 0.44 0.025% * 0.0875% (0.27 0.02 0.02) = 0.000% QG2 ILE 56 - HG2 LYS+ 38 23.17 +/- 0.67 0.000% * 0.2906% (0.88 0.02 0.02) = 0.000% QG2 ILE 56 - HG2 LYS+ 99 18.80 +/- 0.58 0.000% * 0.0773% (0.23 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 LYS+ 38 20.21 +/- 1.01 0.000% * 0.0916% (0.28 0.02 0.02) = 0.000% QB ALA 91 - HG2 LYS+ 38 24.91 +/- 0.89 0.000% * 0.2578% (0.78 0.02 0.02) = 0.000% QG2 THR 23 - HG2 LYS+ 38 19.47 +/- 0.31 0.000% * 0.0542% (0.16 0.02 0.02) = 0.000% QB ALA 91 - HG2 LYS+ 99 21.24 +/- 1.11 0.000% * 0.0685% (0.21 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 LYS+ 99 18.22 +/- 0.77 0.000% * 0.0243% (0.07 0.02 0.02) = 0.000% QG2 THR 23 - HG2 LYS+ 99 17.44 +/- 0.72 0.000% * 0.0144% (0.04 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): 14 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 206.1: * O T QD LYS+ 38 - HG2 LYS+ 38 2.24 +/- 0.05 99.310% * 98.1912% (1.00 5.44 206.09) = 99.999% kept T QD LYS+ 38 - HG2 LYS+ 99 5.24 +/- 0.35 0.647% * 0.0959% (0.27 0.02 0.02) = 0.001% T QD LYS+ 102 - HG2 LYS+ 38 11.23 +/- 1.67 0.009% * 0.2189% (0.61 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 99 9.22 +/- 0.95 0.024% * 0.0582% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 99 12.44 +/- 0.66 0.004% * 0.0751% (0.21 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 38 17.52 +/- 0.63 0.000% * 0.2824% (0.78 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 99 12.42 +/- 0.73 0.004% * 0.0267% (0.07 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 38 19.42 +/- 0.57 0.000% * 0.3331% (0.92 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 38 16.36 +/- 0.80 0.001% * 0.1003% (0.28 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 99 16.40 +/- 0.73 0.001% * 0.0885% (0.25 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 38 22.04 +/- 0.98 0.000% * 0.3014% (0.84 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 99 19.25 +/- 0.64 0.000% * 0.0801% (0.22 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 38 30.20 +/- 0.60 0.000% * 0.1171% (0.32 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 99 25.24 +/- 0.42 0.000% * 0.0311% (0.09 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 371 (3.78, 1.26, 25.69 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 206.1: * O T HA LYS+ 38 - HG3 LYS+ 38 3.23 +/- 0.09 99.998% * 99.8806% (1.00 6.28 206.09) = 100.000% kept HA VAL 24 - HG3 LYS+ 38 20.08 +/- 0.26 0.002% * 0.1194% (0.38 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 372 (2.18, 1.26, 25.69 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 206.1: * O T HB2 LYS+ 38 - HG3 LYS+ 38 2.73 +/- 0.34 99.998% * 99.7288% (1.00 5.31 206.09) = 100.000% kept HG3 GLU- 29 - HG3 LYS+ 38 16.78 +/- 0.51 0.002% * 0.1827% (0.49 0.02 0.02) = 0.000% HB2 GLN 90 - HG3 LYS+ 38 30.67 +/- 0.94 0.000% * 0.0885% (0.24 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 373 (1.88, 1.26, 25.69 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 206.1: * O T HB3 LYS+ 38 - HG3 LYS+ 38 2.59 +/- 0.32 99.928% * 98.5090% (1.00 5.00 206.09) = 100.000% kept QB LYS+ 33 - HG3 LYS+ 38 9.09 +/- 0.48 0.066% * 0.0533% (0.14 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 38 13.93 +/- 0.75 0.005% * 0.3477% (0.88 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 LYS+ 38 18.91 +/- 0.64 0.001% * 0.1279% (0.32 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 38 24.39 +/- 0.57 0.000% * 0.1096% (0.28 0.02 0.02) = 0.000% T HB ILE 56 - HG3 LYS+ 38 30.19 +/- 0.50 0.000% * 0.3637% (0.92 0.02 0.02) = 0.000% HB3 PRO 58 - HG3 LYS+ 38 27.89 +/- 0.32 0.000% * 0.1479% (0.38 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 38 30.70 +/- 1.30 0.000% * 0.2628% (0.67 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 38 30.26 +/- 0.81 0.000% * 0.0780% (0.20 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 374 (1.32, 1.26, 25.69 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 206.1: * O T HG2 LYS+ 38 - HG3 LYS+ 38 1.75 +/- 0.00 99.974% * 98.9006% (1.00 5.98 206.09) = 100.000% kept T HG2 LYS+ 99 - HG3 LYS+ 38 7.06 +/- 0.44 0.025% * 0.3163% (0.96 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 38 13.29 +/- 0.32 0.001% * 0.1610% (0.49 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 38 22.13 +/- 0.68 0.000% * 0.2207% (0.67 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 38 20.57 +/- 0.44 0.000% * 0.0544% (0.16 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 38 23.44 +/- 0.44 0.000% * 0.0920% (0.28 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 38 21.82 +/- 0.45 0.000% * 0.0544% (0.16 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG3 LYS+ 38 32.62 +/- 0.70 0.000% * 0.2007% (0.61 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): 1 diagonal assignment: * HG3 LYS+ 38 - HG3 LYS+ 38 (1.00) kept Peak 376 (1.67, 1.26, 25.69 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 206.1: * O T QD LYS+ 38 - HG3 LYS+ 38 2.52 +/- 0.04 99.988% * 98.6059% (1.00 5.31 206.09) = 100.000% kept QD LYS+ 102 - HG3 LYS+ 38 12.71 +/- 1.73 0.009% * 0.2255% (0.61 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 38 18.59 +/- 0.56 0.001% * 0.2910% (0.78 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 38 16.87 +/- 0.72 0.001% * 0.1034% (0.28 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 38 20.75 +/- 0.56 0.000% * 0.3432% (0.92 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 38 22.27 +/- 1.04 0.000% * 0.3105% (0.84 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 38 31.59 +/- 0.61 0.000% * 0.1207% (0.32 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 377 (3.78, 1.67, 29.90 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 206.1: * T HA LYS+ 38 - QD LYS+ 38 3.55 +/- 0.09 99.989% * 99.7908% (1.00 5.75 206.09) = 100.000% kept HA VAL 24 - QD LYS+ 38 18.80 +/- 0.25 0.005% * 0.1303% (0.38 0.02 0.02) = 0.000% T HA LYS+ 38 - QD LYS+ 65 20.38 +/- 0.96 0.003% * 0.0574% (0.17 0.02 0.02) = 0.000% HA VAL 24 - QD LYS+ 65 19.78 +/- 0.90 0.003% * 0.0215% (0.06 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 378 (2.18, 1.67, 29.90 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.95, residual support = 206.1: * O HB2 LYS+ 38 - QD LYS+ 38 2.52 +/- 0.41 99.997% * 99.5944% (1.00 4.95 206.09) = 100.000% kept HG3 GLU- 29 - QD LYS+ 38 16.85 +/- 0.44 0.002% * 0.1960% (0.49 0.02 0.02) = 0.000% HB2 LYS+ 38 - QD LYS+ 65 20.31 +/- 1.00 0.001% * 0.0666% (0.17 0.02 0.02) = 0.000% HB2 GLN 90 - QD LYS+ 38 27.11 +/- 0.82 0.000% * 0.0949% (0.24 0.02 0.02) = 0.000% HG3 GLU- 29 - QD LYS+ 65 23.07 +/- 1.00 0.000% * 0.0324% (0.08 0.02 0.02) = 0.000% HB2 GLN 90 - QD LYS+ 65 26.82 +/- 1.00 0.000% * 0.0157% (0.04 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 379 (1.88, 1.67, 29.90 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.63, residual support = 206.1: * O T HB3 LYS+ 38 - QD LYS+ 38 2.45 +/- 0.33 99.853% * 98.0632% (1.00 4.63 206.09) = 100.000% kept HB3 PRO 58 - QD LYS+ 65 8.52 +/- 0.81 0.101% * 0.0263% (0.06 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 38 9.77 +/- 0.35 0.033% * 0.0573% (0.14 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 38 13.59 +/- 0.70 0.005% * 0.3736% (0.88 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 38 15.75 +/- 0.65 0.002% * 0.1374% (0.32 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 65 15.73 +/- 0.69 0.002% * 0.0646% (0.15 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 65 17.50 +/- 1.05 0.001% * 0.0618% (0.15 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 38 26.00 +/- 0.53 0.000% * 0.3908% (0.92 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 38 22.13 +/- 0.51 0.000% * 0.1177% (0.28 0.02 0.02) = 0.000% T HB3 LYS+ 38 - QD LYS+ 65 20.22 +/- 1.06 0.000% * 0.0700% (0.17 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 38 26.73 +/- 1.05 0.000% * 0.2824% (0.67 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 38 24.28 +/- 0.42 0.000% * 0.1589% (0.38 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 65 18.47 +/- 0.45 0.001% * 0.0227% (0.05 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 65 17.42 +/- 1.21 0.001% * 0.0095% (0.02 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 65 23.37 +/- 0.82 0.000% * 0.0467% (0.11 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 38 26.71 +/- 0.65 0.000% * 0.0838% (0.20 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 65 21.73 +/- 0.69 0.000% * 0.0195% (0.05 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 65 26.91 +/- 0.92 0.000% * 0.0138% (0.03 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 380 (1.32, 1.67, 29.90 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 206.1: * O T HG2 LYS+ 38 - QD LYS+ 38 2.24 +/- 0.05 99.305% * 98.5379% (1.00 5.44 206.09) = 99.998% kept T HG2 LYS+ 99 - QD LYS+ 38 5.24 +/- 0.35 0.647% * 0.3462% (0.96 0.02 0.02) = 0.002% HB2 LEU 31 - QD LYS+ 38 12.79 +/- 0.32 0.003% * 0.1763% (0.49 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 65 8.25 +/- 0.39 0.042% * 0.0098% (0.03 0.02 1.43) = 0.000% QB ALA 88 - QD LYS+ 38 19.35 +/- 0.67 0.000% * 0.2415% (0.67 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 38 17.57 +/- 0.52 0.000% * 0.0596% (0.16 0.02 0.02) = 0.000% T HG2 LYS+ 99 - QD LYS+ 65 19.25 +/- 0.64 0.000% * 0.0572% (0.16 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 38 19.40 +/- 0.43 0.000% * 0.0596% (0.16 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 38 21.27 +/- 0.36 0.000% * 0.1007% (0.28 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 65 15.27 +/- 0.59 0.001% * 0.0098% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD LYS+ 65 19.93 +/- 0.63 0.000% * 0.0363% (0.10 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 65 22.04 +/- 0.98 0.000% * 0.0599% (0.17 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD LYS+ 38 27.67 +/- 0.72 0.000% * 0.2196% (0.61 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 65 18.42 +/- 0.71 0.000% * 0.0166% (0.05 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 65 21.17 +/- 0.93 0.000% * 0.0291% (0.08 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 65 23.14 +/- 0.48 0.000% * 0.0399% (0.11 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 381 (1.26, 1.67, 29.90 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 206.1: * O T HG3 LYS+ 38 - QD LYS+ 38 2.52 +/- 0.04 99.494% * 98.4266% (1.00 5.31 206.09) = 99.999% kept QB ALA 34 - QD LYS+ 38 6.92 +/- 0.19 0.240% * 0.2251% (0.61 0.02 0.02) = 0.001% QG2 THR 39 - QD LYS+ 38 7.32 +/- 0.14 0.169% * 0.2904% (0.78 0.02 22.04) = 0.001% HG13 ILE 19 - QD LYS+ 65 8.67 +/- 0.85 0.078% * 0.0171% (0.05 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 65 12.35 +/- 0.91 0.008% * 0.0480% (0.13 0.02 0.02) = 0.000% QG2 ILE 56 - QD LYS+ 65 13.27 +/- 0.60 0.005% * 0.0541% (0.15 0.02 0.02) = 0.000% QG2 ILE 56 - QD LYS+ 38 20.91 +/- 0.59 0.000% * 0.3275% (0.88 0.02 0.02) = 0.000% QB ALA 34 - QD LYS+ 65 14.85 +/- 0.84 0.003% * 0.0372% (0.10 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 38 18.96 +/- 0.96 0.001% * 0.1032% (0.28 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 38 22.99 +/- 0.95 0.000% * 0.2904% (0.78 0.02 0.02) = 0.000% QG2 THR 23 - QD LYS+ 38 18.73 +/- 0.32 0.001% * 0.0610% (0.16 0.02 0.02) = 0.000% QG2 THR 23 - QD LYS+ 65 15.47 +/- 0.66 0.002% * 0.0101% (0.03 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 65 20.75 +/- 0.69 0.000% * 0.0480% (0.13 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QD LYS+ 65 22.27 +/- 1.04 0.000% * 0.0613% (0.17 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 382 (1.67, 1.67, 29.90 ppm): 2 diagonal assignments: * QD LYS+ 38 - QD LYS+ 38 (1.00) kept QD LYS+ 65 - QD LYS+ 65 (0.14) 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 (0.11) kept Peak 384 (3.86, 4.27, 62.55 ppm): 12 chemical-shift based assignments, quality = 0.999, support = 3.0, residual support = 28.5: * O T HB THR 39 - HA THR 39 3.03 +/- 0.02 91.849% * 96.7960% (1.00 3.00 28.52) = 99.946% kept HB3 SER 37 - HA THR 39 4.58 +/- 0.23 8.068% * 0.5957% (0.92 0.02 3.69) = 0.054% T HB THR 39 - HA ILE 103 12.41 +/- 0.33 0.020% * 0.1429% (0.22 0.02 0.02) = 0.000% QB SER 13 - HA THR 39 17.37 +/- 1.35 0.003% * 0.6421% (1.00 0.02 0.02) = 0.000% HA ILE 89 - HA ILE 103 13.17 +/- 0.68 0.014% * 0.1319% (0.20 0.02 0.02) = 0.000% HB THR 118 - HA ILE 103 11.55 +/- 0.44 0.031% * 0.0536% (0.08 0.02 0.02) = 0.000% HB THR 118 - HA THR 39 17.05 +/- 0.32 0.003% * 0.2422% (0.38 0.02 0.02) = 0.000% HB3 SER 82 - HA THR 39 19.52 +/- 0.69 0.001% * 0.4304% (0.67 0.02 0.02) = 0.000% HB3 SER 37 - HA ILE 103 16.05 +/- 0.53 0.004% * 0.1319% (0.20 0.02 0.02) = 0.000% HB3 SER 82 - HA ILE 103 15.38 +/- 0.63 0.006% * 0.0953% (0.15 0.02 0.02) = 0.000% HA ILE 89 - HA THR 39 23.33 +/- 0.29 0.000% * 0.5957% (0.92 0.02 0.02) = 0.000% QB SER 13 - HA ILE 103 26.12 +/- 1.02 0.000% * 0.1422% (0.22 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 385 (1.26, 4.27, 62.55 ppm): 14 chemical-shift based assignments, quality = 0.726, support = 2.87, residual support = 28.5: * O T QG2 THR 39 - HA THR 39 2.15 +/- 0.09 97.038% * 95.6549% (0.73 2.87 28.52) = 99.980% kept QB ALA 34 - HA THR 39 3.90 +/- 0.04 2.836% * 0.6121% (0.67 0.02 9.62) = 0.019% HG3 LYS+ 38 - HA THR 39 6.86 +/- 0.11 0.095% * 0.9131% (1.00 0.02 22.04) = 0.001% QB ALA 34 - HA ILE 103 8.95 +/- 0.34 0.020% * 0.1355% (0.15 0.02 0.02) = 0.000% T QG2 THR 39 - HA ILE 103 11.50 +/- 0.29 0.004% * 0.1476% (0.16 0.02 0.02) = 0.000% HG13 ILE 19 - HA THR 39 14.04 +/- 1.07 0.001% * 0.2163% (0.24 0.02 0.02) = 0.000% QG2 ILE 56 - HA ILE 103 14.48 +/- 0.72 0.001% * 0.1876% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ILE 103 14.87 +/- 0.78 0.001% * 0.2022% (0.22 0.02 0.02) = 0.000% T QB ALA 91 - HA ILE 103 15.09 +/- 1.67 0.001% * 0.1476% (0.16 0.02 0.02) = 0.000% QG2 ILE 56 - HA THR 39 19.57 +/- 0.60 0.000% * 0.8471% (0.92 0.02 0.02) = 0.000% T QG2 THR 23 - HA THR 39 16.33 +/- 0.31 0.001% * 0.1816% (0.20 0.02 0.02) = 0.000% T QB ALA 91 - HA THR 39 22.88 +/- 0.48 0.000% * 0.6664% (0.73 0.02 0.02) = 0.000% T QG2 THR 23 - HA ILE 103 15.44 +/- 0.60 0.001% * 0.0402% (0.04 0.02 0.02) = 0.000% HG13 ILE 19 - HA ILE 103 20.40 +/- 0.57 0.000% * 0.0479% (0.05 0.02 0.02) = 0.000% Distance limit 3.31 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 = 28.5: * O T HA THR 39 - HB THR 39 3.03 +/- 0.02 99.967% * 97.3697% (1.00 3.00 28.52) = 100.000% kept T HA ILE 103 - HB THR 39 12.41 +/- 0.33 0.021% * 0.3160% (0.49 0.02 0.02) = 0.000% HA ASP- 44 - HB THR 39 15.54 +/- 0.20 0.006% * 0.1530% (0.24 0.02 0.02) = 0.000% HA GLU- 79 - HB THR 39 20.67 +/- 0.52 0.001% * 0.6363% (0.98 0.02 0.02) = 0.000% HA ALA 57 - HB THR 39 19.25 +/- 0.38 0.002% * 0.3545% (0.55 0.02 0.02) = 0.000% HA SER 85 - HB THR 39 20.94 +/- 0.36 0.001% * 0.2107% (0.32 0.02 0.02) = 0.000% HB THR 77 - HB THR 39 21.16 +/- 0.44 0.001% * 0.2107% (0.32 0.02 0.02) = 0.000% HA MET 11 - HB THR 39 21.84 +/- 3.25 0.001% * 0.1285% (0.20 0.02 0.02) = 0.000% HA1 GLY 51 - HB THR 39 30.03 +/- 0.37 0.000% * 0.6206% (0.96 0.02 0.02) = 0.000% Distance limit 3.54 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): 7 chemical-shift based assignments, quality = 0.681, support = 3.49, residual support = 14.1: T QB ALA 34 - HB THR 39 1.88 +/- 0.05 69.528% * 57.4221% (0.67 3.80 9.62) = 76.091% kept * O T QG2 THR 39 - HB THR 39 2.15 +/- 0.01 30.460% * 41.1849% (0.73 2.51 28.52) = 23.909% kept HG3 LYS+ 38 - HB THR 39 8.04 +/- 0.18 0.011% * 0.4503% (1.00 0.02 22.04) = 0.000% HG13 ILE 19 - HB THR 39 12.87 +/- 0.97 0.001% * 0.1067% (0.24 0.02 0.02) = 0.000% T QG2 THR 23 - HB THR 39 14.16 +/- 0.28 0.000% * 0.0896% (0.20 0.02 0.02) = 0.000% QG2 ILE 56 - HB THR 39 19.21 +/- 0.61 0.000% * 0.4178% (0.92 0.02 0.02) = 0.000% T QB ALA 91 - HB THR 39 21.63 +/- 0.32 0.000% * 0.3286% (0.73 0.02 0.02) = 0.000% Distance limit 3.27 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 = 0.726, support = 2.87, residual support = 28.5: * O T HA THR 39 - QG2 THR 39 2.15 +/- 0.09 96.387% * 94.8373% (0.73 2.87 28.52) = 99.994% kept HA GLU- 79 - QG2 THR 23 3.95 +/- 0.20 2.774% * 0.1765% (0.19 0.02 0.02) = 0.005% HB THR 77 - QB ALA 91 6.66 +/- 2.16 0.724% * 0.1013% (0.11 0.02 0.02) = 0.001% HA GLU- 79 - QB ALA 91 11.72 +/- 2.68 0.010% * 0.3058% (0.34 0.02 0.02) = 0.000% HB THR 77 - QG2 THR 23 7.92 +/- 0.47 0.042% * 0.0585% (0.06 0.02 0.02) = 0.000% HA SER 85 - QB ALA 91 8.73 +/- 0.53 0.024% * 0.1013% (0.11 0.02 0.02) = 0.000% T HA ILE 103 - QG2 THR 39 11.50 +/- 0.29 0.004% * 0.3216% (0.35 0.02 0.02) = 0.000% HA1 GLY 51 - QB ALA 91 11.99 +/- 1.51 0.004% * 0.2982% (0.33 0.02 0.02) = 0.000% HA ASP- 44 - QB ALA 91 10.74 +/- 0.53 0.007% * 0.0735% (0.08 0.02 0.02) = 0.000% HA ALA 57 - QB ALA 91 12.60 +/- 0.40 0.002% * 0.1704% (0.19 0.02 0.02) = 0.000% HA ASP- 44 - QG2 THR 39 13.15 +/- 0.23 0.002% * 0.1557% (0.17 0.02 0.02) = 0.000% HA SER 85 - QG2 THR 23 11.27 +/- 0.54 0.005% * 0.0585% (0.06 0.02 0.02) = 0.000% HA ALA 57 - QG2 THR 39 15.68 +/- 0.35 0.001% * 0.3608% (0.40 0.02 0.02) = 0.000% HA ASP- 44 - QG2 THR 23 11.05 +/- 0.43 0.005% * 0.0424% (0.05 0.02 0.02) = 0.000% HA GLU- 79 - QG2 THR 39 17.96 +/- 0.50 0.000% * 0.6476% (0.71 0.02 0.02) = 0.000% HA ALA 57 - QG2 THR 23 13.34 +/- 0.30 0.002% * 0.0983% (0.11 0.02 0.02) = 0.000% T HA ILE 103 - QB ALA 91 15.09 +/- 1.67 0.001% * 0.1519% (0.17 0.02 0.02) = 0.000% HA MET 11 - QG2 THR 39 16.65 +/- 2.57 0.001% * 0.1307% (0.14 0.02 0.02) = 0.000% T HA THR 39 - QG2 THR 23 16.33 +/- 0.31 0.001% * 0.1801% (0.20 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 THR 23 16.78 +/- 0.92 0.000% * 0.1721% (0.19 0.02 0.02) = 0.000% T HA ILE 103 - QG2 THR 23 15.44 +/- 0.60 0.001% * 0.0876% (0.10 0.02 0.02) = 0.000% HB THR 77 - QG2 THR 39 18.23 +/- 0.40 0.000% * 0.2145% (0.24 0.02 0.02) = 0.000% HA SER 85 - QG2 THR 39 18.82 +/- 0.30 0.000% * 0.2145% (0.24 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 THR 39 24.88 +/- 0.32 0.000% * 0.6316% (0.69 0.02 0.02) = 0.000% T HA THR 39 - QB ALA 91 22.88 +/- 0.48 0.000% * 0.3120% (0.34 0.02 0.02) = 0.000% HA MET 11 - QG2 THR 23 21.15 +/- 4.09 0.001% * 0.0356% (0.04 0.02 0.02) = 0.000% HA MET 11 - QB ALA 91 32.20 +/- 4.14 0.000% * 0.0617% (0.07 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 390 (3.86, 1.26, 21.81 ppm): 18 chemical-shift based assignments, quality = 0.726, support = 2.51, residual support = 28.5: * O T HB THR 39 - QG2 THR 39 2.15 +/- 0.01 95.368% * 94.3388% (0.73 2.51 28.52) = 99.969% kept HB3 SER 37 - QG2 THR 39 3.75 +/- 0.22 3.670% * 0.6949% (0.67 0.02 3.69) = 0.028% HA ILE 89 - QB ALA 91 5.37 +/- 1.01 0.769% * 0.3281% (0.32 0.02 4.98) = 0.003% HB3 SER 82 - QG2 THR 23 6.40 +/- 0.72 0.180% * 0.1368% (0.13 0.02 0.02) = 0.000% QB SER 13 - QG2 THR 39 12.93 +/- 1.10 0.002% * 0.7490% (0.72 0.02 0.02) = 0.000% HB3 SER 82 - QB ALA 91 12.93 +/- 1.49 0.003% * 0.2371% (0.23 0.02 0.02) = 0.000% HA ILE 89 - QG2 THR 23 12.65 +/- 0.42 0.002% * 0.1894% (0.18 0.02 0.02) = 0.000% HB3 SER 82 - QG2 THR 39 15.36 +/- 0.55 0.001% * 0.5021% (0.48 0.02 0.02) = 0.000% HB THR 118 - QG2 THR 39 14.61 +/- 0.29 0.001% * 0.2825% (0.27 0.02 0.02) = 0.000% T HB THR 39 - QG2 THR 23 14.16 +/- 0.28 0.001% * 0.2052% (0.20 0.02 0.02) = 0.000% HA ILE 89 - QG2 THR 39 19.21 +/- 0.23 0.000% * 0.6949% (0.67 0.02 0.02) = 0.000% HB THR 118 - QB ALA 91 16.08 +/- 1.93 0.001% * 0.1334% (0.13 0.02 0.02) = 0.000% HB3 SER 37 - QG2 THR 23 16.93 +/- 0.55 0.000% * 0.1894% (0.18 0.02 0.02) = 0.000% QB SER 13 - QG2 THR 23 18.30 +/- 2.11 0.000% * 0.2041% (0.20 0.02 0.02) = 0.000% T HB THR 39 - QB ALA 91 21.63 +/- 0.32 0.000% * 0.3555% (0.34 0.02 0.02) = 0.000% HB THR 118 - QG2 THR 23 18.63 +/- 0.51 0.000% * 0.0770% (0.07 0.02 0.02) = 0.000% HB3 SER 37 - QB ALA 91 25.14 +/- 0.38 0.000% * 0.3281% (0.32 0.02 0.02) = 0.000% QB SER 13 - QB ALA 91 27.21 +/- 2.03 0.000% * 0.3537% (0.34 0.02 0.02) = 0.000% Distance limit 3.61 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 (0.53) kept QB ALA 91 - QB ALA 91 (0.25) kept QG2 THR 23 - QG2 THR 23 (0.04) kept Peak 392 (4.40, 4.40, 56.43 ppm): 2 diagonal assignments: * HA LEU 40 - HA LEU 40 (1.00) kept HA GLU- 15 - HA GLU- 15 (0.67) kept Peak 393 (1.94, 4.40, 56.43 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.28, residual support = 88.2: * O T HB2 LEU 40 - HA LEU 40 2.71 +/- 0.26 93.824% * 98.7382% (1.00 4.28 88.23) = 99.995% kept HB3 GLU- 14 - HA GLU- 15 4.59 +/- 0.70 6.153% * 0.0689% (0.15 0.02 0.50) = 0.005% HB3 MET 96 - HA LEU 40 11.98 +/- 0.15 0.014% * 0.2798% (0.61 0.02 0.02) = 0.000% T HB2 LEU 40 - HA GLU- 15 13.80 +/- 1.10 0.007% * 0.3480% (0.75 0.02 0.02) = 0.000% HB3 GLU- 14 - HA LEU 40 18.87 +/- 1.90 0.001% * 0.0913% (0.20 0.02 0.02) = 0.000% HB3 MET 96 - HA GLU- 15 21.67 +/- 0.41 0.000% * 0.2111% (0.46 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA GLU- 15 24.61 +/- 1.06 0.000% * 0.1130% (0.24 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA LEU 40 26.21 +/- 0.38 0.000% * 0.1498% (0.32 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 394 (1.48, 4.40, 56.43 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.49, residual support = 88.2: * O T HB3 LEU 40 - HA LEU 40 2.68 +/- 0.35 99.650% * 98.0589% (1.00 4.49 88.23) = 100.000% kept HG LEU 67 - HA GLU- 15 8.51 +/- 1.69 0.239% * 0.0652% (0.15 0.02 0.02) = 0.000% QB ALA 120 - HA LEU 40 12.00 +/- 0.43 0.016% * 0.3647% (0.84 0.02 0.02) = 0.000% HG LEU 67 - HA LEU 40 10.18 +/- 1.22 0.062% * 0.0864% (0.20 0.02 0.02) = 0.000% T HB3 LEU 40 - HA GLU- 15 13.89 +/- 1.69 0.011% * 0.3294% (0.75 0.02 0.02) = 0.000% HG LEU 115 - HA LEU 40 16.08 +/- 0.86 0.003% * 0.3647% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA GLU- 15 12.63 +/- 0.83 0.012% * 0.0777% (0.18 0.02 0.02) = 0.000% QB ALA 120 - HA GLU- 15 16.73 +/- 0.59 0.002% * 0.2751% (0.63 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LEU 40 15.16 +/- 0.39 0.004% * 0.1029% (0.24 0.02 0.02) = 0.000% HG LEU 115 - HA GLU- 15 20.83 +/- 1.23 0.001% * 0.2751% (0.63 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 395 (4.40, 1.94, 42.31 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.28, residual support = 88.2: * O T HA LEU 40 - HB2 LEU 40 2.71 +/- 0.26 99.379% * 98.5163% (1.00 4.28 88.23) = 99.999% kept HA LEU 123 - HB2 LEU 40 6.61 +/- 0.60 0.608% * 0.1085% (0.24 0.02 0.02) = 0.001% T HA GLU- 15 - HB2 LEU 40 13.80 +/- 1.10 0.008% * 0.4062% (0.88 0.02 0.02) = 0.000% HA PRO 58 - HB2 LEU 40 16.75 +/- 0.51 0.002% * 0.4249% (0.92 0.02 0.02) = 0.000% HA SER 13 - HB2 LEU 40 19.48 +/- 1.32 0.001% * 0.4062% (0.88 0.02 0.02) = 0.000% HA THR 46 - HB2 LEU 40 19.74 +/- 0.38 0.001% * 0.0757% (0.16 0.02 0.02) = 0.000% HA ILE 56 - HB2 LEU 40 19.44 +/- 0.64 0.001% * 0.0623% (0.14 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 396 (1.94, 1.94, 42.31 ppm): 1 diagonal assignment: * HB2 LEU 40 - HB2 LEU 40 (1.00) kept Peak 397 (1.48, 1.94, 42.31 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.12, residual support = 88.2: * O T HB3 LEU 40 - HB2 LEU 40 1.75 +/- 0.00 99.980% * 98.9887% (1.00 4.12 88.23) = 100.000% kept HG LEU 67 - HB2 LEU 40 8.08 +/- 1.30 0.017% * 0.0951% (0.20 0.02 0.02) = 0.000% QB ALA 120 - HB2 LEU 40 10.57 +/- 0.35 0.002% * 0.4015% (0.84 0.02 0.02) = 0.000% HG LEU 115 - HB2 LEU 40 15.51 +/- 0.89 0.000% * 0.4015% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 LEU 40 15.11 +/- 0.87 0.000% * 0.1133% (0.24 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 398 (4.40, 1.48, 42.31 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.49, residual support = 88.2: * O T HA LEU 40 - HB3 LEU 40 2.68 +/- 0.35 99.420% * 98.5850% (1.00 4.49 88.23) = 99.999% kept HA LEU 123 - HB3 LEU 40 6.83 +/- 0.69 0.563% * 0.1035% (0.24 0.02 0.02) = 0.001% T HA GLU- 15 - HB3 LEU 40 13.89 +/- 1.69 0.011% * 0.3874% (0.88 0.02 0.02) = 0.000% HA PRO 58 - HB3 LEU 40 16.44 +/- 0.94 0.003% * 0.4052% (0.92 0.02 0.02) = 0.000% HA SER 13 - HB3 LEU 40 19.64 +/- 1.60 0.001% * 0.3874% (0.88 0.02 0.02) = 0.000% HA THR 46 - HB3 LEU 40 19.34 +/- 0.67 0.001% * 0.0722% (0.16 0.02 0.02) = 0.000% HA ILE 56 - HB3 LEU 40 19.09 +/- 0.95 0.001% * 0.0594% (0.14 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 399 (1.94, 1.48, 42.31 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.12, residual support = 88.2: * O T HB2 LEU 40 - HB3 LEU 40 1.75 +/- 0.00 99.999% * 99.4548% (1.00 4.12 88.23) = 100.000% kept HB3 MET 96 - HB3 LEU 40 12.78 +/- 0.32 0.001% * 0.2929% (0.61 0.02 0.02) = 0.000% HB3 GLU- 14 - HB3 LEU 40 17.38 +/- 2.32 0.000% * 0.0956% (0.20 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 40 25.22 +/- 0.91 0.000% * 0.1568% (0.32 0.02 0.02) = 0.000% Distance limit 2.56 A violated in 0 structures by 0.00 A, kept. Peak 400 (1.48, 1.48, 42.31 ppm): 1 diagonal assignment: * HB3 LEU 40 - HB3 LEU 40 (1.00) 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): 8 chemical-shift based assignments, quality = 0.43, support = 3.97, residual support = 61.6: * O T HB VAL 41 - HA VAL 41 2.65 +/- 0.38 99.870% * 96.1384% (0.43 3.97 61.57) = 99.999% kept HG12 ILE 103 - HA VAL 41 9.09 +/- 0.29 0.079% * 0.7524% (0.67 0.02 0.02) = 0.001% HG LEU 123 - HA VAL 41 12.63 +/- 0.91 0.011% * 1.1057% (0.98 0.02 0.02) = 0.000% HB ILE 103 - HA VAL 41 11.32 +/- 0.25 0.021% * 0.2232% (0.20 0.02 0.02) = 0.000% HG3 PRO 68 - HA VAL 41 12.71 +/- 0.81 0.011% * 0.2659% (0.24 0.02 0.02) = 0.000% QB LYS+ 66 - HA VAL 41 13.85 +/- 0.35 0.006% * 0.2232% (0.20 0.02 0.02) = 0.000% HB3 PRO 52 - HA VAL 41 23.72 +/- 0.77 0.000% * 1.1057% (0.98 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA VAL 41 22.60 +/- 0.85 0.000% * 0.1855% (0.16 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 403 (0.76, 4.88, 60.22 ppm): 6 chemical-shift based assignments, quality = 0.999, support = 3.75, residual support = 61.5: * O T QG1 VAL 41 - HA VAL 41 2.78 +/- 0.24 62.544% * 98.7911% (1.00 3.75 61.57) = 99.931% kept QD2 LEU 73 - HA VAL 41 3.12 +/- 0.25 34.663% * 0.0867% (0.16 0.02 0.02) = 0.049% QG1 VAL 43 - HA VAL 41 5.00 +/- 1.05 2.548% * 0.4653% (0.88 0.02 2.30) = 0.019% HG LEU 31 - HA VAL 41 7.30 +/- 0.43 0.197% * 0.1712% (0.32 0.02 0.02) = 0.001% T QG2 VAL 18 - HA VAL 41 9.61 +/- 0.66 0.041% * 0.2879% (0.55 0.02 0.02) = 0.000% QG2 THR 46 - HA VAL 41 12.61 +/- 0.62 0.007% * 0.1979% (0.38 0.02 0.02) = 0.000% Distance limit 4.08 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 = 3.94, residual support = 61.6: * O T QG2 VAL 41 - HA VAL 41 2.51 +/- 0.30 97.539% * 98.9499% (1.00 3.94 61.57) = 99.989% kept QD2 LEU 98 - HA VAL 41 5.06 +/- 0.83 2.305% * 0.4435% (0.88 0.02 17.15) = 0.011% QD1 LEU 80 - HA VAL 41 7.94 +/- 0.58 0.140% * 0.4435% (0.88 0.02 0.02) = 0.001% QD2 LEU 63 - HA VAL 41 11.18 +/- 0.36 0.016% * 0.1631% (0.32 0.02 0.02) = 0.000% Distance limit 3.40 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 = 0.43, support = 3.97, residual support = 61.6: * O T HA VAL 41 - HB VAL 41 2.65 +/- 0.38 99.947% * 99.5329% (0.43 3.97 61.57) = 100.000% kept HA HIS 122 - HB VAL 41 10.90 +/- 0.97 0.040% * 0.3043% (0.26 0.02 0.02) = 0.000% HA PHE 45 - HB VAL 41 12.65 +/- 0.38 0.012% * 0.1629% (0.14 0.02 0.02) = 0.000% Distance limit 4.28 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 (0.18) kept Peak 407 (0.76, 1.84, 34.57 ppm): 6 chemical-shift based assignments, quality = 0.429, support = 3.79, residual support = 61.6: * O T QG1 VAL 41 - HB VAL 41 2.12 +/- 0.01 95.254% * 98.8052% (0.43 3.79 61.57) = 99.985% kept QG1 VAL 43 - HB VAL 41 4.48 +/- 1.22 2.594% * 0.4598% (0.38 0.02 2.30) = 0.013% QD2 LEU 73 - HB VAL 41 4.60 +/- 0.83 1.872% * 0.0857% (0.07 0.02 0.02) = 0.002% HG LEU 31 - HB VAL 41 6.09 +/- 0.81 0.273% * 0.1692% (0.14 0.02 0.02) = 0.000% T QG2 VAL 18 - HB VAL 41 11.30 +/- 0.81 0.005% * 0.2845% (0.23 0.02 0.02) = 0.000% QG2 THR 46 - HB VAL 41 13.14 +/- 0.61 0.002% * 0.1956% (0.16 0.02 0.02) = 0.000% Distance limit 3.09 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 = 0.428, support = 3.89, residual support = 60.0: * O T QG2 VAL 41 - HB VAL 41 2.14 +/- 0.01 82.662% * 84.7184% (0.43 4.00 61.57) = 96.481% kept QD2 LEU 98 - HB VAL 41 3.45 +/- 1.00 17.291% * 14.7700% (0.38 0.79 17.15) = 3.518% kept QD1 LEU 80 - HB VAL 41 7.80 +/- 0.81 0.045% * 0.3740% (0.38 0.02 0.02) = 0.000% QD2 LEU 63 - HB VAL 41 12.64 +/- 0.44 0.002% * 0.1376% (0.14 0.02 0.02) = 0.000% Distance limit 3.35 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 = 3.94, residual support = 61.6: * O T HA VAL 41 - QG2 VAL 41 2.51 +/- 0.30 99.915% * 99.5293% (1.00 3.94 61.57) = 100.000% kept HA HIS 122 - QG2 VAL 41 9.94 +/- 0.58 0.042% * 0.3066% (0.61 0.02 0.02) = 0.000% HA PHE 45 - QG2 VAL 41 9.49 +/- 0.24 0.043% * 0.1641% (0.32 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 410 (1.84, 0.55, 21.65 ppm): 8 chemical-shift based assignments, quality = 0.43, support = 4.0, residual support = 61.6: * O T HB VAL 41 - QG2 VAL 41 2.14 +/- 0.01 99.706% * 96.1660% (0.43 4.00 61.57) = 99.998% kept HG12 ILE 103 - QG2 VAL 41 6.23 +/- 0.85 0.239% * 0.7470% (0.67 0.02 0.02) = 0.002% HB ILE 103 - QG2 VAL 41 7.90 +/- 0.82 0.049% * 0.2216% (0.20 0.02 0.02) = 0.000% HG LEU 123 - QG2 VAL 41 12.52 +/- 0.81 0.003% * 1.0978% (0.98 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 VAL 41 12.90 +/- 0.64 0.002% * 0.2640% (0.24 0.02 0.02) = 0.000% QB LYS+ 66 - QG2 VAL 41 13.42 +/- 0.31 0.002% * 0.2216% (0.20 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 VAL 41 19.45 +/- 0.72 0.000% * 1.0978% (0.98 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 VAL 41 19.02 +/- 0.78 0.000% * 0.1842% (0.16 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 411 (0.76, 0.55, 21.65 ppm): 6 chemical-shift based assignments, quality = 0.985, support = 3.53, residual support = 54.1: * O T QG1 VAL 41 - QG2 VAL 41 2.09 +/- 0.02 67.705% * 68.2393% (1.00 3.76 61.57) = 87.347% kept QG1 VAL 43 - QG2 VAL 41 2.88 +/- 0.88 21.393% * 31.2489% (0.88 1.95 2.30) = 12.639% kept QD2 LEU 73 - QG2 VAL 41 3.30 +/- 0.69 9.667% * 0.0597% (0.16 0.02 0.02) = 0.011% HG LEU 31 - QG2 VAL 41 4.13 +/- 0.27 1.218% * 0.1178% (0.32 0.02 0.02) = 0.003% T QG2 VAL 18 - QG2 VAL 41 9.04 +/- 0.69 0.011% * 0.1981% (0.55 0.02 0.02) = 0.000% QG2 THR 46 - QG2 VAL 41 10.16 +/- 0.50 0.005% * 0.1362% (0.38 0.02 0.02) = 0.000% Distance limit 2.53 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 (0.03) kept Peak 414 (1.39, 4.44, 60.39 ppm): 22 chemical-shift based assignments, quality = 0.726, support = 4.22, residual support = 83.4: * O T HB VAL 42 - HA VAL 42 3.01 +/- 0.01 96.068% * 96.2634% (0.73 4.22 83.46) = 99.989% kept QB LEU 98 - HA VAL 42 5.66 +/- 0.22 2.262% * 0.3433% (0.55 0.02 0.66) = 0.008% HB3 LEU 73 - HA VAL 42 8.01 +/- 1.02 0.372% * 0.3813% (0.61 0.02 2.49) = 0.002% T HB2 LYS+ 112 - HA PHE 55 6.73 +/- 0.87 1.093% * 0.0312% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA VAL 42 9.39 +/- 0.32 0.107% * 0.1748% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA VAL 42 12.97 +/- 0.62 0.016% * 0.3433% (0.55 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA VAL 42 13.87 +/- 0.32 0.010% * 0.5251% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA VAL 42 11.09 +/- 0.33 0.039% * 0.1244% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA VAL 42 15.14 +/- 0.61 0.006% * 0.4565% (0.73 0.02 0.02) = 0.000% T HB2 LYS+ 112 - HA VAL 42 15.94 +/- 0.49 0.004% * 0.2700% (0.43 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA VAL 42 14.26 +/- 0.27 0.009% * 0.1034% (0.16 0.02 0.02) = 0.000% QB ALA 12 - HA VAL 42 19.96 +/- 2.08 0.002% * 0.5803% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA PHE 55 16.80 +/- 1.32 0.004% * 0.0528% (0.08 0.02 0.02) = 0.000% T HB VAL 42 - HA PHE 55 18.11 +/- 0.50 0.002% * 0.0528% (0.08 0.02 0.02) = 0.000% HB3 LEU 73 - HA PHE 55 21.13 +/- 0.43 0.001% * 0.0441% (0.07 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA PHE 55 18.26 +/- 0.73 0.002% * 0.0144% (0.02 0.02 0.02) = 0.000% QB LEU 98 - HA PHE 55 21.58 +/- 0.36 0.001% * 0.0397% (0.06 0.02 0.02) = 0.000% QB ALA 12 - HA PHE 55 25.31 +/- 2.09 0.000% * 0.0671% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA PHE 55 20.38 +/- 0.75 0.001% * 0.0202% (0.03 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA PHE 55 21.11 +/- 0.90 0.001% * 0.0119% (0.02 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA PHE 55 30.99 +/- 0.67 0.000% * 0.0607% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA PHE 55 29.46 +/- 0.99 0.000% * 0.0397% (0.06 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 415 (0.37, 4.44, 60.39 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 4.0, residual support = 83.5: * O T QG1 VAL 42 - HA VAL 42 2.50 +/- 0.13 99.117% * 99.0898% (0.92 4.00 83.46) = 100.000% kept HG2 LYS+ 112 - HA PHE 55 6.67 +/- 1.40 0.834% * 0.0266% (0.05 0.02 0.02) = 0.000% T QB ALA 47 - HA PHE 55 9.42 +/- 0.76 0.039% * 0.0617% (0.12 0.02 0.02) = 0.000% T QB ALA 47 - HA VAL 42 14.77 +/- 0.15 0.002% * 0.5340% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HA VAL 42 14.12 +/- 1.22 0.004% * 0.2305% (0.43 0.02 0.02) = 0.000% T QG1 VAL 42 - HA PHE 55 13.54 +/- 0.79 0.004% * 0.0573% (0.11 0.02 0.02) = 0.000% Distance limit 3.24 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 = 0.607, support = 4.0, residual support = 83.5: * O T QG2 VAL 42 - HA VAL 42 2.24 +/- 0.14 99.571% * 99.5987% (0.61 4.00 83.46) = 99.999% kept QG2 VAL 75 - HA VAL 42 5.73 +/- 0.47 0.426% * 0.3082% (0.38 0.02 0.02) = 0.001% T QG2 VAL 42 - HA PHE 55 15.18 +/- 0.73 0.001% * 0.0576% (0.07 0.02 0.02) = 0.000% QG2 VAL 75 - HA PHE 55 15.09 +/- 0.73 0.001% * 0.0356% (0.04 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 417 (4.44, 1.39, 32.90 ppm): 10 chemical-shift based assignments, quality = 0.726, support = 4.22, residual support = 83.5: * O T HA VAL 42 - HB VAL 42 3.01 +/- 0.01 98.739% * 98.9195% (0.73 4.22 83.46) = 99.999% kept T HA PHE 55 - HB2 LYS+ 112 6.73 +/- 0.87 1.122% * 0.0688% (0.11 0.02 0.02) = 0.001% HA GLN 17 - HB VAL 42 9.67 +/- 0.49 0.095% * 0.1523% (0.24 0.02 0.02) = 0.000% HA THR 46 - HB VAL 42 13.14 +/- 0.26 0.014% * 0.1106% (0.17 0.02 0.02) = 0.000% T HA VAL 42 - HB2 LYS+ 112 15.94 +/- 0.49 0.005% * 0.2473% (0.38 0.02 0.02) = 0.000% HA SER 37 - HB VAL 42 15.41 +/- 0.29 0.006% * 0.1523% (0.24 0.02 0.02) = 0.000% HA THR 46 - HB2 LYS+ 112 13.38 +/- 0.47 0.013% * 0.0583% (0.09 0.02 0.02) = 0.000% HA GLN 17 - HB2 LYS+ 112 16.73 +/- 0.72 0.004% * 0.0803% (0.12 0.02 0.02) = 0.000% T HA PHE 55 - HB VAL 42 18.11 +/- 0.50 0.002% * 0.1304% (0.20 0.02 0.02) = 0.000% HA SER 37 - HB2 LYS+ 112 29.82 +/- 0.59 0.000% * 0.0803% (0.12 0.02 0.02) = 0.000% Distance limit 4.07 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 (0.53) kept HB2 LYS+ 112 - HB2 LYS+ 112 (0.16) kept Peak 419 (0.37, 1.39, 32.90 ppm): 6 chemical-shift based assignments, quality = 0.612, support = 4.47, residual support = 97.3: * O T QG1 VAL 42 - HB VAL 42 2.12 +/- 0.01 74.714% * 71.4135% (0.67 4.18 83.46) = 88.404% kept O T HG2 LYS+ 112 - HB2 LYS+ 112 2.62 +/- 0.32 25.279% * 27.6860% (0.16 6.61 202.89) = 11.596% kept T QG1 VAL 42 - HB2 LYS+ 112 11.26 +/- 0.60 0.004% * 0.1799% (0.35 0.02 0.02) = 0.000% T QB ALA 47 - HB2 LYS+ 112 13.04 +/- 0.57 0.001% * 0.1939% (0.38 0.02 0.02) = 0.000% T QB ALA 47 - HB VAL 42 14.97 +/- 0.21 0.001% * 0.3679% (0.72 0.02 0.02) = 0.000% T HG2 LYS+ 112 - HB VAL 42 13.47 +/- 1.13 0.001% * 0.1588% (0.31 0.02 0.02) = 0.000% Distance limit 3.02 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 = 0.44, support = 4.18, residual support = 83.5: * O T QG2 VAL 42 - HB VAL 42 2.12 +/- 0.01 99.679% * 99.3013% (0.44 4.18 83.46) = 99.999% kept QG2 VAL 75 - HB VAL 42 5.68 +/- 0.64 0.318% * 0.2937% (0.27 0.02 0.02) = 0.001% T QG2 VAL 42 - HB2 LYS+ 112 12.33 +/- 0.51 0.003% * 0.2502% (0.23 0.02 0.02) = 0.000% QG2 VAL 75 - HB2 LYS+ 112 14.86 +/- 0.80 0.001% * 0.1548% (0.14 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 422 (1.39, 0.37, 21.48 ppm): 22 chemical-shift based assignments, quality = 0.67, support = 4.18, residual support = 83.5: * O T HB VAL 42 - QG1 VAL 42 2.12 +/- 0.01 99.698% * 93.4576% (0.67 4.18 83.46) = 99.999% kept HB3 LEU 73 - QG1 VAL 42 6.68 +/- 0.67 0.127% * 0.3731% (0.56 0.02 2.49) = 0.001% QB LEU 98 - QG1 VAL 42 6.86 +/- 0.30 0.092% * 0.3359% (0.50 0.02 0.66) = 0.000% HB3 LYS+ 74 - QG1 VAL 42 8.11 +/- 0.69 0.037% * 0.1217% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 65 - QG1 VAL 42 10.45 +/- 0.56 0.007% * 0.4466% (0.67 0.02 0.02) = 0.000% HG3 LYS+ 106 - QG1 VAL 42 8.91 +/- 0.31 0.019% * 0.1710% (0.26 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QG1 VAL 42 11.26 +/- 0.60 0.005% * 0.2642% (0.40 0.02 0.02) = 0.000% HG3 LYS+ 33 - QG1 VAL 42 13.01 +/- 0.28 0.002% * 0.5138% (0.77 0.02 0.02) = 0.000% HG3 LYS+ 102 - QG1 VAL 42 13.14 +/- 0.59 0.002% * 0.3359% (0.50 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QB ALA 47 13.04 +/- 0.57 0.002% * 0.2379% (0.36 0.02 0.02) = 0.000% QB ALA 12 - QG1 VAL 42 15.82 +/- 1.63 0.001% * 0.5678% (0.85 0.02 0.02) = 0.000% HD3 LYS+ 121 - QG1 VAL 42 11.73 +/- 0.37 0.004% * 0.1012% (0.15 0.02 0.02) = 0.000% T HB VAL 42 - QB ALA 47 14.97 +/- 0.21 0.001% * 0.4021% (0.60 0.02 0.02) = 0.000% HB3 LEU 73 - QB ALA 47 15.61 +/- 0.66 0.001% * 0.3359% (0.50 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB ALA 47 13.42 +/- 0.73 0.002% * 0.1096% (0.16 0.02 0.02) = 0.000% QB LEU 98 - QB ALA 47 15.83 +/- 0.30 0.001% * 0.3024% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 65 - QB ALA 47 18.19 +/- 1.03 0.000% * 0.4021% (0.60 0.02 0.02) = 0.000% HG3 LYS+ 106 - QB ALA 47 15.77 +/- 0.68 0.001% * 0.1540% (0.23 0.02 0.02) = 0.000% QB ALA 12 - QB ALA 47 22.78 +/- 2.18 0.000% * 0.5112% (0.77 0.02 0.02) = 0.000% HG3 LYS+ 102 - QB ALA 47 21.36 +/- 1.25 0.000% * 0.3024% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 33 - QB ALA 47 23.66 +/- 0.76 0.000% * 0.4626% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 121 - QB ALA 47 21.16 +/- 0.58 0.000% * 0.0911% (0.14 0.02 0.02) = 0.000% Distance limit 3.17 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 (0.85) 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 = 0.56, support = 4.0, residual support = 83.5: * O T QG2 VAL 42 - QG1 VAL 42 2.06 +/- 0.05 98.997% * 98.9726% (0.56 4.00 83.46) = 99.997% kept QG2 VAL 75 - QG1 VAL 42 4.70 +/- 0.73 0.992% * 0.3062% (0.35 0.02 0.02) = 0.003% QG2 VAL 75 - QB ALA 47 9.64 +/- 0.39 0.010% * 0.2757% (0.31 0.02 0.02) = 0.000% T QG2 VAL 42 - QB ALA 47 13.09 +/- 0.63 0.002% * 0.4455% (0.50 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 425 (4.44, 0.15, 20.83 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 4.0, residual support = 83.5: * O T HA VAL 42 - QG2 VAL 42 2.24 +/- 0.14 99.958% * 99.4218% (0.61 4.00 83.46) = 100.000% kept HA GLN 17 - QG2 VAL 42 8.81 +/- 0.34 0.030% * 0.1614% (0.20 0.02 0.02) = 0.000% HA THR 46 - QG2 VAL 42 11.71 +/- 0.78 0.008% * 0.1172% (0.14 0.02 0.02) = 0.000% HA SER 37 - QG2 VAL 42 12.72 +/- 0.63 0.003% * 0.1614% (0.20 0.02 0.02) = 0.000% T HA PHE 55 - QG2 VAL 42 15.18 +/- 0.73 0.001% * 0.1382% (0.17 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 426 (1.39, 0.15, 20.83 ppm): 11 chemical-shift based assignments, quality = 0.44, support = 4.18, residual support = 83.5: * O T HB VAL 42 - QG2 VAL 42 2.12 +/- 0.01 99.680% * 96.6582% (0.44 4.18 83.46) = 99.999% kept QB LEU 98 - QG2 VAL 42 6.20 +/- 0.37 0.169% * 0.3474% (0.33 0.02 0.66) = 0.001% HB3 LEU 73 - QG2 VAL 42 7.04 +/- 0.76 0.095% * 0.3858% (0.37 0.02 2.49) = 0.000% HG3 LYS+ 106 - QG2 VAL 42 8.99 +/- 0.45 0.018% * 0.1769% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 65 - QG2 VAL 42 10.74 +/- 0.54 0.006% * 0.4619% (0.44 0.02 0.02) = 0.000% HB3 LYS+ 74 - QG2 VAL 42 9.25 +/- 0.70 0.017% * 0.1259% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 33 - QG2 VAL 42 11.79 +/- 0.65 0.004% * 0.5314% (0.51 0.02 0.02) = 0.000% HG3 LYS+ 102 - QG2 VAL 42 12.38 +/- 0.69 0.003% * 0.3474% (0.33 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QG2 VAL 42 12.33 +/- 0.51 0.003% * 0.2733% (0.26 0.02 0.02) = 0.000% HD3 LYS+ 121 - QG2 VAL 42 11.00 +/- 0.46 0.005% * 0.1046% (0.10 0.02 0.02) = 0.000% QB ALA 12 - QG2 VAL 42 15.33 +/- 1.63 0.001% * 0.5872% (0.56 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 427 (0.37, 0.15, 20.83 ppm): 3 chemical-shift based assignments, quality = 0.56, support = 4.0, residual support = 83.5: * O T QG1 VAL 42 - QG2 VAL 42 2.06 +/- 0.05 99.993% * 99.2343% (0.56 4.00 83.46) = 100.000% kept HG2 LYS+ 112 - QG2 VAL 42 10.86 +/- 1.11 0.006% * 0.2309% (0.26 0.02 0.02) = 0.000% T QB ALA 47 - QG2 VAL 42 13.09 +/- 0.63 0.002% * 0.5348% (0.60 0.02 0.02) = 0.000% Distance limit 2.99 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 (0.37) 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 = 0.923, support = 3.3, residual support = 59.0: * O T HB VAL 43 - HA VAL 43 2.90 +/- 0.04 99.947% * 98.5685% (0.92 3.30 59.02) = 100.000% kept HB2 LYS+ 99 - HA VAL 43 11.18 +/- 0.60 0.032% * 0.6442% (1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HA VAL 43 12.75 +/- 0.78 0.015% * 0.6346% (0.98 0.02 0.02) = 0.000% HB3 GLN 17 - HA VAL 43 14.92 +/- 0.49 0.005% * 0.1526% (0.24 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 431 (0.76, 4.67, 60.29 ppm): 6 chemical-shift based assignments, quality = 0.783, support = 4.4, residual support = 59.0: * O T QG1 VAL 43 - HA VAL 43 2.85 +/- 0.08 93.983% * 98.6523% (0.78 4.40 59.02) = 99.989% kept QD2 LEU 73 - HA VAL 43 5.09 +/- 0.83 4.998% * 0.1350% (0.24 0.02 0.02) = 0.007% QG1 VAL 41 - HA VAL 43 7.08 +/- 0.26 0.421% * 0.5614% (0.98 0.02 2.30) = 0.003% QG2 THR 46 - HA VAL 43 7.55 +/- 0.53 0.312% * 0.1592% (0.28 0.02 0.02) = 0.001% QG2 VAL 18 - HA VAL 43 8.33 +/- 0.66 0.179% * 0.2460% (0.43 0.02 0.02) = 0.000% HG LEU 31 - HA VAL 43 8.85 +/- 0.30 0.107% * 0.2460% (0.43 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 432 (0.06, 4.67, 60.29 ppm): 2 chemical-shift based assignments, quality = 0.43, support = 3.0, residual support = 59.0: * O T QG2 VAL 43 - HA VAL 43 1.97 +/- 0.04 99.895% * 99.2502% (0.43 3.00 59.02) = 99.999% kept T QD2 LEU 31 - HA VAL 43 6.21 +/- 0.20 0.105% * 0.7498% (0.49 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 433 (4.67, 1.77, 34.62 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 3.3, residual support = 59.0: * O T HA VAL 43 - HB VAL 43 2.90 +/- 0.04 99.994% * 99.1647% (0.92 3.30 59.02) = 100.000% kept HA HIS 22 - HB VAL 43 15.57 +/- 0.29 0.004% * 0.3647% (0.56 0.02 0.02) = 0.000% HA ASN 69 - HB VAL 43 18.64 +/- 0.51 0.001% * 0.4706% (0.72 0.02 0.02) = 0.000% Distance limit 3.87 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 (0.85) kept Peak 435 (0.76, 1.77, 34.62 ppm): 6 chemical-shift based assignments, quality = 0.723, support = 3.76, residual support = 59.0: * O T QG1 VAL 43 - HB VAL 43 2.13 +/- 0.01 99.751% * 98.4259% (0.72 3.76 59.02) = 99.999% kept QG1 VAL 41 - HB VAL 43 7.14 +/- 0.59 0.088% * 0.6557% (0.90 0.02 2.30) = 0.001% QD2 LEU 73 - HB VAL 43 6.98 +/- 0.79 0.108% * 0.1577% (0.22 0.02 0.02) = 0.000% QG2 THR 46 - HB VAL 43 8.46 +/- 0.60 0.028% * 0.1860% (0.26 0.02 0.02) = 0.000% HG LEU 31 - HB VAL 43 9.05 +/- 0.31 0.017% * 0.2874% (0.40 0.02 0.02) = 0.000% T QG2 VAL 18 - HB VAL 43 10.57 +/- 0.65 0.007% * 0.2874% (0.40 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 436 (0.06, 1.77, 34.62 ppm): 2 chemical-shift based assignments, quality = 0.397, support = 2.89, residual support = 59.0: * O T QG2 VAL 43 - HB VAL 43 2.11 +/- 0.01 99.881% * 99.2227% (0.40 2.89 59.02) = 99.999% kept T QD2 LEU 31 - HB VAL 43 6.54 +/- 0.31 0.119% * 0.7773% (0.45 0.02 0.02) = 0.001% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 437 (4.67, 0.76, 21.16 ppm): 3 chemical-shift based assignments, quality = 0.783, support = 4.4, residual support = 59.0: * O T HA VAL 43 - QG1 VAL 43 2.85 +/- 0.08 99.982% * 99.3727% (0.78 4.40 59.02) = 100.000% kept HA HIS 22 - QG1 VAL 43 12.84 +/- 0.23 0.012% * 0.2739% (0.47 0.02 0.02) = 0.000% HA ASN 69 - QG1 VAL 43 14.68 +/- 0.76 0.006% * 0.3534% (0.61 0.02 0.02) = 0.000% Distance limit 3.58 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 = 0.723, support = 3.76, residual support = 59.0: * O T HB VAL 43 - QG1 VAL 43 2.13 +/- 0.01 99.939% * 98.7419% (0.72 3.76 59.02) = 100.000% kept HB2 LYS+ 99 - QG1 VAL 43 7.71 +/- 0.84 0.052% * 0.5662% (0.78 0.02 0.02) = 0.000% QD LYS+ 81 - QG1 VAL 43 11.13 +/- 1.04 0.007% * 0.5578% (0.77 0.02 0.02) = 0.000% HB3 GLN 17 - QG1 VAL 43 14.52 +/- 0.63 0.001% * 0.1341% (0.18 0.02 0.02) = 0.000% Distance limit 3.01 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 (0.61) kept Peak 440 (0.06, 0.76, 21.16 ppm): 2 chemical-shift based assignments, quality = 0.336, support = 3.88, residual support = 59.0: * O T QG2 VAL 43 - QG1 VAL 43 2.01 +/- 0.04 98.837% * 99.4199% (0.34 3.88 59.02) = 99.993% kept T QD2 LEU 31 - QG1 VAL 43 4.43 +/- 0.79 1.163% * 0.5801% (0.38 0.02 0.02) = 0.007% Distance limit 2.79 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 = 0.397, support = 2.89, residual support = 59.0: * O T HB VAL 43 - QG2 VAL 43 2.11 +/- 0.01 99.810% * 97.6774% (0.40 2.89 59.02) = 99.999% kept T HB VAL 43 - QD2 LEU 31 6.54 +/- 0.31 0.118% * 0.2077% (0.12 0.02 0.02) = 0.000% QD LYS+ 81 - QG2 VAL 43 9.32 +/- 0.62 0.015% * 0.7171% (0.42 0.02 0.02) = 0.000% HB2 LYS+ 99 - QD2 LEU 31 7.88 +/- 0.57 0.041% * 0.2239% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 99 - QG2 VAL 43 9.68 +/- 0.50 0.011% * 0.7279% (0.43 0.02 0.02) = 0.000% QD LYS+ 81 - QD2 LEU 31 12.27 +/- 0.35 0.003% * 0.2205% (0.13 0.02 0.02) = 0.000% HB3 GLN 17 - QG2 VAL 43 14.08 +/- 0.45 0.001% * 0.1725% (0.10 0.02 0.02) = 0.000% HB3 GLN 17 - QD2 LEU 31 14.11 +/- 0.74 0.001% * 0.0530% (0.03 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 443 (0.76, 0.06, 21.48 ppm): 12 chemical-shift based assignments, quality = 0.298, support = 4.04, residual support = 76.8: * O T QG1 VAL 43 - QG2 VAL 43 2.01 +/- 0.04 46.828% * 80.5497% (0.34 3.88 59.02) = 86.474% kept O T HG LEU 31 - QD2 LEU 31 2.13 +/- 0.01 33.039% * 17.7624% (0.06 5.07 191.64) = 13.454% kept QG1 VAL 41 - QD2 LEU 31 2.40 +/- 0.21 18.243% * 0.1597% (0.13 0.02 0.02) = 0.067% T QG1 VAL 43 - QD2 LEU 31 4.43 +/- 0.79 0.579% * 0.1276% (0.10 0.02 0.02) = 0.002% QG1 VAL 41 - QG2 VAL 43 5.70 +/- 0.39 0.099% * 0.5194% (0.42 0.02 2.30) = 0.001% QD2 LEU 73 - QG2 VAL 43 4.94 +/- 0.68 0.332% * 0.1249% (0.10 0.02 0.02) = 0.001% QD2 LEU 73 - QD2 LEU 31 4.06 +/- 0.31 0.771% * 0.0384% (0.03 0.02 1.29) = 0.001% HG LEU 31 - QG2 VAL 43 6.01 +/- 0.14 0.065% * 0.2276% (0.18 0.02 0.02) = 0.000% QG2 THR 46 - QG2 VAL 43 6.90 +/- 0.30 0.030% * 0.1473% (0.12 0.02 0.02) = 0.000% QG2 VAL 18 - QG2 VAL 43 8.44 +/- 0.56 0.009% * 0.2276% (0.18 0.02 0.02) = 0.000% QG2 VAL 18 - QD2 LEU 31 10.04 +/- 0.54 0.003% * 0.0700% (0.06 0.02 0.02) = 0.000% QG2 THR 46 - QD2 LEU 31 11.08 +/- 0.34 0.002% * 0.0453% (0.04 0.02 0.02) = 0.000% Distance limit 2.99 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 (0.18) kept QD2 LEU 31 - QD2 LEU 31 (0.06) 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): 7 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 34.8: * O T HB2 ASP- 44 - HA ASP- 44 2.64 +/- 0.30 99.907% * 96.2597% (1.00 2.31 34.78) = 100.000% kept HG12 ILE 119 - HA ASP- 44 9.28 +/- 0.39 0.066% * 0.3127% (0.38 0.02 0.02) = 0.000% HB3 PHE 72 - HA ASP- 44 11.80 +/- 0.31 0.015% * 0.7965% (0.96 0.02 0.02) = 0.000% QG GLN 90 - HA ASP- 44 12.90 +/- 0.59 0.010% * 0.7352% (0.88 0.02 0.02) = 0.000% T QG GLU- 15 - HA ASP- 44 17.82 +/- 0.82 0.001% * 0.7965% (0.96 0.02 0.02) = 0.000% T QG GLU- 14 - HA ASP- 44 19.30 +/- 1.68 0.001% * 0.8290% (1.00 0.02 0.02) = 0.000% T QB MET 11 - HA ASP- 44 25.90 +/- 3.36 0.000% * 0.2705% (0.32 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 447 (1.34, 4.29, 51.33 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 34.8: * O T HB3 ASP- 44 - HA ASP- 44 2.59 +/- 0.26 99.516% * 96.2105% (1.00 3.00 34.78) = 99.998% kept HB3 PRO 93 - HA ASP- 44 7.90 +/- 0.52 0.173% * 0.3503% (0.55 0.02 0.02) = 0.001% QB ALA 84 - HA ASP- 44 8.20 +/- 0.57 0.132% * 0.3891% (0.61 0.02 0.02) = 0.001% HG LEU 98 - HA ASP- 44 8.96 +/- 0.77 0.082% * 0.5021% (0.78 0.02 0.02) = 0.000% HB3 LEU 80 - HA ASP- 44 9.26 +/- 0.45 0.058% * 0.5358% (0.84 0.02 0.02) = 0.000% HB2 LEU 63 - HA ASP- 44 10.37 +/- 0.27 0.029% * 0.6133% (0.96 0.02 0.02) = 0.000% HB2 LEU 31 - HA ASP- 44 14.91 +/- 0.25 0.003% * 0.3891% (0.61 0.02 0.02) = 0.000% QB ALA 124 - HA ASP- 44 16.84 +/- 0.60 0.002% * 0.5922% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ASP- 44 15.44 +/- 0.63 0.003% * 0.3122% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ASP- 44 15.51 +/- 0.28 0.003% * 0.1055% (0.16 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 448 (4.29, 2.27, 38.87 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 34.8: * O T HA ASP- 44 - HB2 ASP- 44 2.64 +/- 0.30 99.939% * 95.9348% (1.00 2.31 34.78) = 100.000% kept HB THR 77 - HB2 ASP- 44 10.74 +/- 0.58 0.032% * 0.8139% (0.98 0.02 0.02) = 0.000% HA ILE 103 - HB2 ASP- 44 11.94 +/- 0.36 0.013% * 0.7327% (0.88 0.02 0.02) = 0.000% HA SER 85 - HB2 ASP- 44 15.68 +/- 0.40 0.003% * 0.8139% (0.98 0.02 0.02) = 0.000% HA GLU- 79 - HB2 ASP- 44 15.10 +/- 0.66 0.004% * 0.2696% (0.32 0.02 0.02) = 0.000% HA THR 39 - HB2 ASP- 44 15.67 +/- 0.29 0.003% * 0.1957% (0.24 0.02 0.02) = 0.000% HA ASP- 86 - HB2 ASP- 44 16.21 +/- 0.51 0.002% * 0.1366% (0.16 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 ASP- 44 15.67 +/- 0.37 0.003% * 0.1124% (0.14 0.02 0.02) = 0.000% HA MET 11 - HB2 ASP- 44 26.52 +/- 3.46 0.000% * 0.8262% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 ASP- 44 25.03 +/- 2.07 0.000% * 0.1643% (0.20 0.02 0.02) = 0.000% Distance limit 4.15 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): 10 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 34.8: * O T HB3 ASP- 44 - HB2 ASP- 44 1.75 +/- 0.00 99.975% * 95.1356% (1.00 2.31 34.78) = 100.000% kept HB2 LEU 63 - HB2 ASP- 44 8.42 +/- 0.47 0.009% * 0.7872% (0.96 0.02 0.02) = 0.000% HB3 PRO 93 - HB2 ASP- 44 9.17 +/- 0.65 0.005% * 0.4497% (0.55 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 ASP- 44 9.88 +/- 0.62 0.003% * 0.6878% (0.84 0.02 0.02) = 0.000% HG LEU 98 - HB2 ASP- 44 10.04 +/- 0.97 0.003% * 0.6445% (0.78 0.02 0.02) = 0.000% QB ALA 84 - HB2 ASP- 44 9.76 +/- 0.61 0.004% * 0.4994% (0.61 0.02 0.02) = 0.000% QB ALA 124 - HB2 ASP- 44 16.03 +/- 0.68 0.000% * 0.7601% (0.92 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 ASP- 44 15.36 +/- 0.42 0.000% * 0.4994% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB2 ASP- 44 15.72 +/- 0.95 0.000% * 0.4008% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB2 ASP- 44 15.51 +/- 0.32 0.000% * 0.1354% (0.16 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 451 (4.29, 1.34, 38.87 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 34.8: * O T HA ASP- 44 - HB3 ASP- 44 2.59 +/- 0.26 99.939% * 96.8388% (1.00 3.00 34.78) = 100.000% kept HB THR 77 - HB3 ASP- 44 10.32 +/- 0.76 0.038% * 0.6329% (0.98 0.02 0.02) = 0.000% HA ILE 103 - HB3 ASP- 44 12.42 +/- 0.78 0.009% * 0.5698% (0.88 0.02 0.02) = 0.000% HA SER 85 - HB3 ASP- 44 15.61 +/- 0.40 0.003% * 0.6329% (0.98 0.02 0.02) = 0.000% HA GLU- 79 - HB3 ASP- 44 15.02 +/- 0.67 0.004% * 0.2096% (0.32 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 ASP- 44 14.82 +/- 0.86 0.004% * 0.0874% (0.14 0.02 0.02) = 0.000% HA THR 39 - HB3 ASP- 44 16.53 +/- 0.72 0.002% * 0.1522% (0.24 0.02 0.02) = 0.000% HA ASP- 86 - HB3 ASP- 44 16.39 +/- 0.47 0.002% * 0.1062% (0.16 0.02 0.02) = 0.000% HA MET 11 - HB3 ASP- 44 26.91 +/- 3.60 0.000% * 0.6425% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HB3 ASP- 44 25.49 +/- 2.10 0.000% * 0.1278% (0.20 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 452 (2.27, 1.34, 38.87 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 34.8: * O T HB2 ASP- 44 - HB3 ASP- 44 1.75 +/- 0.00 99.988% * 96.2595% (1.00 2.31 34.78) = 100.000% kept HG12 ILE 119 - HB3 ASP- 44 8.54 +/- 0.83 0.009% * 0.3127% (0.38 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 ASP- 44 10.46 +/- 0.67 0.002% * 0.7965% (0.96 0.02 0.02) = 0.000% QG GLN 90 - HB3 ASP- 44 14.42 +/- 0.70 0.000% * 0.7353% (0.88 0.02 0.02) = 0.000% QG GLU- 15 - HB3 ASP- 44 16.54 +/- 0.87 0.000% * 0.7965% (0.96 0.02 0.02) = 0.000% QG GLU- 14 - HB3 ASP- 44 17.71 +/- 1.65 0.000% * 0.8290% (1.00 0.02 0.02) = 0.000% QB MET 11 - HB3 ASP- 44 24.38 +/- 3.27 0.000% * 0.2705% (0.32 0.02 0.02) = 0.000% Distance limit 2.94 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): 2 chemical-shift based assignments, quality = 1.0, support = 2.76, residual support = 60.0: * O T HB2 PHE 45 - HA PHE 45 3.08 +/- 0.00 99.994% * 99.3652% (1.00 2.76 60.00) = 100.000% kept QE LYS+ 111 - HA PHE 45 15.55 +/- 0.77 0.006% * 0.6348% (0.88 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): 5 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 60.0: * O T HB3 PHE 45 - HA PHE 45 2.58 +/- 0.03 99.956% * 98.7828% (1.00 3.44 60.00) = 100.000% kept HB VAL 107 - HA PHE 45 10.12 +/- 0.28 0.028% * 0.3136% (0.55 0.02 0.02) = 0.000% QE LYS+ 112 - HA PHE 45 13.35 +/- 0.54 0.005% * 0.5743% (1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA PHE 45 12.25 +/- 0.86 0.010% * 0.1137% (0.20 0.02 0.02) = 0.000% HG2 GLU- 29 - HA PHE 45 20.61 +/- 0.39 0.000% * 0.2156% (0.38 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 457 (4.86, 3.05, 39.30 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 2.76, residual support = 60.0: * O T HA PHE 45 - HB2 PHE 45 3.08 +/- 0.00 99.986% * 99.7655% (1.00 2.76 60.00) = 100.000% kept HA VAL 41 - HB2 PHE 45 13.51 +/- 0.18 0.014% * 0.2345% (0.32 0.02 0.02) = 0.000% Distance limit 4.09 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): 5 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 60.0: * O T HB3 PHE 45 - HB2 PHE 45 1.75 +/- 0.00 99.990% * 98.7366% (1.00 3.31 60.00) = 100.000% kept HB VAL 107 - HB2 PHE 45 8.47 +/- 0.37 0.008% * 0.3255% (0.55 0.02 0.02) = 0.000% QE LYS+ 112 - HB2 PHE 45 13.34 +/- 0.60 0.001% * 0.5962% (1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HB2 PHE 45 11.81 +/- 0.59 0.001% * 0.1180% (0.20 0.02 0.02) = 0.000% HG2 GLU- 29 - HB2 PHE 45 22.23 +/- 0.34 0.000% * 0.2237% (0.38 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 460 (4.86, 2.42, 39.30 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 60.0: * O T HA PHE 45 - HB3 PHE 45 2.58 +/- 0.03 99.996% * 99.8116% (1.00 3.44 60.00) = 100.000% kept HA VAL 41 - HB3 PHE 45 14.21 +/- 0.16 0.004% * 0.1884% (0.32 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 461 (3.05, 2.42, 39.30 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 60.0: * O T HB2 PHE 45 - HB3 PHE 45 1.75 +/- 0.00 100.000% * 99.4700% (1.00 3.31 60.00) = 100.000% kept QE LYS+ 111 - HB3 PHE 45 15.42 +/- 0.87 0.000% * 0.5300% (0.88 0.02 0.02) = 0.000% Distance limit 2.90 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 (0.96) kept HA SER 13 - HA SER 13 (0.13) kept Peak 464 (3.44, 4.42, 58.68 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 26.7: * O T HB THR 46 - HA THR 46 2.56 +/- 0.07 99.987% * 96.6293% (1.00 2.31 26.69) = 100.000% kept HA LYS+ 112 - HA THR 46 11.92 +/- 0.37 0.010% * 0.3139% (0.38 0.02 0.02) = 0.000% HB2 HIS 122 - HA SER 37 16.21 +/- 0.51 0.002% * 0.6414% (0.77 0.02 0.02) = 0.000% HB2 HIS 122 - HA THR 46 17.86 +/- 0.39 0.001% * 0.6546% (0.78 0.02 0.02) = 0.000% HB2 HIS 122 - HA SER 13 22.44 +/- 0.95 0.000% * 0.2298% (0.27 0.02 0.02) = 0.000% T HB THR 46 - HA SER 37 27.98 +/- 0.97 0.000% * 0.8195% (0.98 0.02 0.02) = 0.000% T HB THR 46 - HA SER 13 26.95 +/- 2.01 0.000% * 0.2937% (0.35 0.02 0.02) = 0.000% HA LYS+ 112 - HA SER 37 27.88 +/- 0.33 0.000% * 0.3076% (0.37 0.02 0.02) = 0.000% HA LYS+ 112 - HA SER 13 27.01 +/- 0.95 0.000% * 0.1102% (0.13 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 465 (0.75, 4.42, 58.68 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 26.7: * O T QG2 THR 46 - HA THR 46 2.64 +/- 0.40 99.313% * 94.6103% (1.00 3.00 26.69) = 99.998% kept QD1 ILE 19 - HA SER 13 8.86 +/- 1.62 0.403% * 0.1477% (0.23 0.02 0.02) = 0.001% QG1 VAL 43 - HA THR 46 9.81 +/- 0.90 0.073% * 0.4207% (0.67 0.02 0.02) = 0.000% QG1 VAL 41 - HA SER 37 8.62 +/- 0.33 0.118% * 0.2320% (0.37 0.02 0.02) = 0.000% QG2 VAL 18 - HA THR 46 10.61 +/- 0.78 0.038% * 0.6030% (0.96 0.02 0.02) = 0.000% QD2 LEU 104 - HA SER 37 11.70 +/- 0.47 0.018% * 0.2655% (0.42 0.02 0.02) = 0.000% QG2 VAL 18 - HA SER 13 12.95 +/- 1.02 0.012% * 0.2117% (0.34 0.02 0.02) = 0.000% QG1 VAL 43 - HA SER 37 14.29 +/- 1.05 0.006% * 0.4122% (0.65 0.02 0.02) = 0.000% QD1 ILE 19 - HA SER 37 15.54 +/- 0.98 0.004% * 0.4122% (0.65 0.02 0.02) = 0.000% QD1 ILE 19 - HA THR 46 15.89 +/- 0.81 0.003% * 0.4207% (0.67 0.02 0.02) = 0.000% QG2 VAL 18 - HA SER 37 17.22 +/- 0.53 0.002% * 0.5909% (0.94 0.02 0.02) = 0.000% QG1 VAL 41 - HA THR 46 15.15 +/- 0.28 0.004% * 0.2367% (0.38 0.02 0.02) = 0.000% QD2 LEU 104 - HA THR 46 16.22 +/- 0.31 0.003% * 0.2709% (0.43 0.02 0.02) = 0.000% T QG2 THR 46 - HA SER 37 22.16 +/- 0.51 0.000% * 0.6181% (0.98 0.02 0.02) = 0.000% T QG2 THR 46 - HA SER 13 21.36 +/- 1.15 0.001% * 0.2215% (0.35 0.02 0.02) = 0.000% QG1 VAL 43 - HA SER 13 20.81 +/- 1.27 0.001% * 0.1477% (0.23 0.02 0.02) = 0.000% QG1 VAL 41 - HA SER 13 18.65 +/- 0.96 0.001% * 0.0831% (0.13 0.02 0.02) = 0.000% QD2 LEU 104 - HA SER 13 22.84 +/- 0.80 0.000% * 0.0951% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 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 = 2.31, residual support = 26.7: * O T HA THR 46 - HB THR 46 2.56 +/- 0.07 99.936% * 97.1121% (1.00 2.31 26.69) = 100.000% kept HA PRO 58 - HB THR 46 9.23 +/- 0.99 0.057% * 0.2729% (0.32 0.02 0.02) = 0.000% HA GLN 17 - HB THR 46 16.57 +/- 1.06 0.001% * 0.8239% (0.98 0.02 0.02) = 0.000% HA VAL 42 - HB THR 46 13.72 +/- 0.90 0.005% * 0.1981% (0.24 0.02 0.02) = 0.000% HA GLU- 15 - HB THR 46 21.50 +/- 0.99 0.000% * 0.3155% (0.38 0.02 0.02) = 0.000% HA LEU 40 - HB THR 46 20.07 +/- 0.93 0.000% * 0.1382% (0.16 0.02 0.02) = 0.000% T HA SER 37 - HB THR 46 27.98 +/- 0.97 0.000% * 0.8239% (0.98 0.02 0.02) = 0.000% T HA SER 13 - HB THR 46 26.95 +/- 2.01 0.000% * 0.3155% (0.38 0.02 0.02) = 0.000% Distance limit 3.31 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): 6 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 26.7: * O T QG2 THR 46 - HB THR 46 2.17 +/- 0.01 99.973% * 97.3913% (1.00 2.31 26.69) = 100.000% kept QG2 VAL 18 - HB THR 46 9.72 +/- 1.06 0.015% * 0.8058% (0.96 0.02 0.02) = 0.000% QG1 VAL 43 - HB THR 46 10.65 +/- 1.06 0.010% * 0.5622% (0.67 0.02 0.02) = 0.000% QD1 ILE 19 - HB THR 46 14.74 +/- 0.94 0.001% * 0.5622% (0.67 0.02 0.02) = 0.000% QG1 VAL 41 - HB THR 46 15.66 +/- 0.77 0.001% * 0.3164% (0.38 0.02 0.02) = 0.000% QD2 LEU 104 - HB THR 46 17.30 +/- 0.73 0.000% * 0.3621% (0.43 0.02 0.02) = 0.000% Distance limit 3.28 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 = 26.7: * O T HA THR 46 - QG2 THR 46 2.64 +/- 0.40 99.632% * 97.7607% (1.00 3.00 26.69) = 99.999% kept HA PRO 58 - QG2 THR 46 7.09 +/- 0.95 0.323% * 0.2116% (0.32 0.02 0.02) = 0.001% HA GLN 17 - QG2 THR 46 12.75 +/- 0.87 0.010% * 0.6388% (0.98 0.02 0.02) = 0.000% HA VAL 42 - QG2 THR 46 10.40 +/- 0.71 0.030% * 0.1536% (0.24 0.02 0.02) = 0.000% HA GLU- 15 - QG2 THR 46 16.82 +/- 0.99 0.002% * 0.2446% (0.38 0.02 0.02) = 0.000% HA LEU 40 - QG2 THR 46 15.64 +/- 0.67 0.003% * 0.1072% (0.16 0.02 0.02) = 0.000% T HA SER 37 - QG2 THR 46 22.16 +/- 0.51 0.000% * 0.6388% (0.98 0.02 0.02) = 0.000% T HA SER 13 - QG2 THR 46 21.36 +/- 1.15 0.001% * 0.2446% (0.38 0.02 0.02) = 0.000% Distance limit 4.14 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 = 2.31, residual support = 26.7: * O T HB THR 46 - QG2 THR 46 2.17 +/- 0.01 99.988% * 99.0077% (1.00 2.31 26.69) = 100.000% kept HA LYS+ 112 - QG2 THR 46 10.38 +/- 1.19 0.010% * 0.3216% (0.38 0.02 0.02) = 0.000% HB2 HIS 122 - QG2 THR 46 14.68 +/- 1.02 0.001% * 0.6707% (0.78 0.02 0.02) = 0.000% Distance limit 3.23 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): 3 chemical-shift based assignments, quality = 0.882, support = 2.0, residual support = 9.06: * O T QB ALA 47 - HA ALA 47 2.15 +/- 0.00 99.997% * 98.9218% (0.88 2.00 9.06) = 100.000% kept T QG1 VAL 42 - HA ALA 47 12.93 +/- 0.71 0.002% * 0.8140% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 112 - HA ALA 47 15.43 +/- 0.76 0.001% * 0.2643% (0.24 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 474 (4.56, 0.37, 21.60 ppm): 6 chemical-shift based assignments, quality = 0.788, support = 2.25, residual support = 9.03: * O T HA ALA 47 - QB ALA 47 2.15 +/- 0.00 68.868% * 74.0941% (0.88 2.00 9.06) = 87.178% kept HA CYS 50 - QB ALA 47 2.48 +/- 0.20 31.117% * 24.1177% (0.15 3.96 8.77) = 12.821% kept HA VAL 108 - QB ALA 47 10.26 +/- 0.89 0.007% * 0.7083% (0.84 0.02 0.02) = 0.000% HA VAL 108 - QG1 VAL 42 10.42 +/- 0.65 0.006% * 0.4868% (0.58 0.02 0.02) = 0.000% T HA ALA 47 - QG1 VAL 42 12.93 +/- 0.71 0.002% * 0.5092% (0.61 0.02 0.02) = 0.000% HA CYS 50 - QG1 VAL 42 13.06 +/- 0.90 0.001% * 0.0838% (0.10 0.02 0.02) = 0.000% Distance limit 3.24 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 (0.78) kept QG1 VAL 42 - QG1 VAL 42 (0.44) kept Peak 476 (3.99, 3.99, 61.71 ppm): 2 diagonal assignments: * HA SER 48 - HA SER 48 (1.00) kept HB2 SER 82 - HB2 SER 82 (0.20) kept Peak 477 (3.94, 3.99, 61.71 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 11.8: * O T QB SER 48 - HA SER 48 2.28 +/- 0.08 98.739% * 93.7878% (1.00 2.00 11.83) = 99.998% kept T QB SER 85 - HB2 SER 82 4.95 +/- 0.51 1.224% * 0.1014% (0.11 0.02 0.75) = 0.001% HA2 GLY 51 - HA SER 48 9.15 +/- 0.31 0.025% * 0.7344% (0.78 0.02 0.02) = 0.000% HB THR 94 - HA SER 48 11.81 +/- 0.90 0.006% * 0.8970% (0.96 0.02 0.02) = 0.000% T QB SER 85 - HA SER 48 13.73 +/- 0.65 0.002% * 0.3046% (0.32 0.02 0.02) = 0.000% T QB SER 48 - HB2 SER 82 14.89 +/- 1.19 0.002% * 0.3125% (0.33 0.02 0.02) = 0.000% HB THR 94 - HB2 SER 82 15.48 +/- 0.49 0.001% * 0.2987% (0.32 0.02 0.02) = 0.000% T QB SER 117 - HA SER 48 21.96 +/- 0.42 0.000% * 0.3522% (0.38 0.02 0.02) = 0.000% HA ALA 120 - HA SER 48 27.12 +/- 0.55 0.000% * 0.7837% (0.84 0.02 0.02) = 0.000% HA LYS+ 121 - HA SER 48 28.40 +/- 0.31 0.000% * 0.8280% (0.88 0.02 0.02) = 0.000% HA LYS+ 65 - HA SER 48 23.86 +/- 0.89 0.000% * 0.2212% (0.24 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 SER 82 24.35 +/- 0.89 0.000% * 0.2446% (0.26 0.02 0.02) = 0.000% HA2 GLY 16 - HA SER 48 25.31 +/- 0.87 0.000% * 0.3046% (0.32 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 SER 82 27.48 +/- 0.96 0.000% * 0.2758% (0.29 0.02 0.02) = 0.000% HA ALA 120 - HB2 SER 82 27.63 +/- 0.80 0.000% * 0.2610% (0.28 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 SER 82 24.33 +/- 0.79 0.000% * 0.1014% (0.11 0.02 0.02) = 0.000% T QB SER 117 - HB2 SER 82 25.25 +/- 0.74 0.000% * 0.1173% (0.12 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 SER 82 26.03 +/- 0.74 0.000% * 0.0737% (0.08 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): 24 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 11.8: * O T HA SER 48 - QB SER 48 2.28 +/- 0.08 97.160% * 95.0262% (1.00 2.00 11.83) = 99.997% kept HA ALA 88 - QB SER 85 4.59 +/- 0.14 1.527% * 0.1036% (0.11 0.02 0.02) = 0.002% T HB2 SER 82 - QB SER 85 4.95 +/- 0.51 1.204% * 0.0753% (0.08 0.02 0.75) = 0.001% HD2 PRO 52 - QB SER 48 7.43 +/- 0.57 0.098% * 0.4627% (0.49 0.02 0.02) = 0.000% HA ALA 88 - QB SER 48 13.68 +/- 0.73 0.002% * 0.7941% (0.84 0.02 0.02) = 0.000% T HB2 SER 82 - QB SER 48 14.89 +/- 1.19 0.001% * 0.5766% (0.61 0.02 0.02) = 0.000% T HA SER 48 - QB SER 85 13.73 +/- 0.65 0.002% * 0.1241% (0.13 0.02 0.02) = 0.000% HA VAL 18 - QB SER 48 18.27 +/- 0.87 0.000% * 0.4627% (0.49 0.02 0.02) = 0.000% HA GLN 32 - QB SER 85 14.75 +/- 0.55 0.001% * 0.0971% (0.10 0.02 0.02) = 0.000% HA GLU- 29 - QB SER 85 14.02 +/- 0.54 0.002% * 0.0533% (0.06 0.02 0.02) = 0.000% HA GLN 32 - QB SER 48 24.82 +/- 0.86 0.000% * 0.7441% (0.78 0.02 0.02) = 0.000% HA VAL 18 - QB SER 117 16.92 +/- 0.35 0.001% * 0.0698% (0.07 0.02 0.02) = 0.000% HA GLU- 29 - QB SER 48 23.15 +/- 1.01 0.000% * 0.4084% (0.43 0.02 0.02) = 0.000% HD2 PRO 52 - QB SER 117 18.19 +/- 0.90 0.000% * 0.0698% (0.07 0.02 0.02) = 0.000% T HD2 PRO 52 - QB SER 85 18.48 +/- 0.73 0.000% * 0.0604% (0.06 0.02 0.02) = 0.000% T HA SER 48 - QB SER 117 21.96 +/- 0.42 0.000% * 0.1434% (0.15 0.02 0.02) = 0.000% HA VAL 18 - QB SER 85 19.15 +/- 0.56 0.000% * 0.0604% (0.06 0.02 0.02) = 0.000% HA ALA 88 - QB SER 117 22.28 +/- 0.63 0.000% * 0.1198% (0.13 0.02 0.02) = 0.000% HA LYS+ 33 - QB SER 85 18.26 +/- 0.55 0.000% * 0.0293% (0.03 0.02 0.02) = 0.000% HA LYS+ 33 - QB SER 48 26.84 +/- 0.92 0.000% * 0.2241% (0.24 0.02 0.02) = 0.000% HA GLN 32 - QB SER 117 24.15 +/- 0.39 0.000% * 0.1123% (0.12 0.02 0.02) = 0.000% T HB2 SER 82 - QB SER 117 25.25 +/- 0.74 0.000% * 0.0870% (0.09 0.02 0.02) = 0.000% HA GLU- 29 - QB SER 117 26.33 +/- 0.32 0.000% * 0.0616% (0.06 0.02 0.02) = 0.000% HA LYS+ 33 - QB SER 117 24.72 +/- 0.36 0.000% * 0.0338% (0.04 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. 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 (0.06) kept QB SER 85 - QB SER 85 (0.04) 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 (0.78) kept Peak 481 (3.69, 4.58, 54.06 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.87, residual support = 72.9: * O T HB2 TRP 49 - HA TRP 49 2.36 +/- 0.10 99.648% * 96.3314% (1.00 3.87 72.90) = 99.998% kept T HB2 TRP 49 - HA CYS 50 6.15 +/- 0.17 0.344% * 0.4382% (0.88 0.02 5.20) = 0.002% T HA2 GLY 109 - HA CYS 50 13.68 +/- 1.81 0.005% * 0.2658% (0.53 0.02 0.02) = 0.000% HA ALA 84 - HA CYS 50 15.01 +/- 0.46 0.002% * 0.3867% (0.78 0.02 0.02) = 0.000% HA ALA 84 - HA TRP 49 17.10 +/- 0.70 0.001% * 0.4398% (0.88 0.02 0.02) = 0.000% T HA2 GLY 109 - HA TRP 49 18.02 +/- 1.86 0.001% * 0.3023% (0.61 0.02 0.02) = 0.000% HA ILE 119 - HA CYS 50 20.07 +/- 0.43 0.000% * 0.4295% (0.86 0.02 0.02) = 0.000% HA THR 118 - HA CYS 50 20.63 +/- 0.60 0.000% * 0.4295% (0.86 0.02 0.02) = 0.000% HA ILE 119 - HA TRP 49 25.07 +/- 0.40 0.000% * 0.4885% (0.98 0.02 0.02) = 0.000% HA THR 118 - HA TRP 49 25.66 +/- 0.49 0.000% * 0.4885% (0.98 0.02 0.02) = 0.000% Distance limit 3.20 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 = 0.667, support = 3.87, residual support = 72.9: * O T HB3 TRP 49 - HA TRP 49 2.50 +/- 0.12 99.039% * 98.6787% (0.67 3.87 72.90) = 99.996% kept T HB3 TRP 49 - HA CYS 50 5.51 +/- 0.17 0.954% * 0.4489% (0.59 0.02 5.20) = 0.004% HB3 PHE 59 - HA CYS 50 12.68 +/- 0.36 0.006% * 0.4082% (0.53 0.02 0.02) = 0.000% HB3 PHE 59 - HA TRP 49 17.86 +/- 0.35 0.001% * 0.4642% (0.61 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 483 (4.58, 3.69, 29.61 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.87, residual support = 72.9: * O T HA TRP 49 - HB2 TRP 49 2.36 +/- 0.10 99.655% * 98.4400% (1.00 3.87 72.90) = 99.998% kept T HA CYS 50 - HB2 TRP 49 6.15 +/- 0.17 0.344% * 0.4494% (0.88 0.02 5.20) = 0.002% T HA1 GLY 109 - HB2 TRP 49 16.65 +/- 1.61 0.001% * 0.4701% (0.92 0.02 0.02) = 0.000% HA CYS 21 - HB2 TRP 49 24.25 +/- 1.23 0.000% * 0.4494% (0.88 0.02 0.02) = 0.000% HA LYS+ 102 - HB2 TRP 49 28.73 +/- 0.66 0.000% * 0.1911% (0.38 0.02 0.02) = 0.000% Distance limit 3.47 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 = 0.667, support = 3.0, residual support = 72.9: * O T HB3 TRP 49 - HB2 TRP 49 1.75 +/- 0.00 100.000% * 99.3974% (0.67 3.00 72.90) = 100.000% kept HB3 PHE 59 - HB2 TRP 49 18.65 +/- 0.37 0.000% * 0.6026% (0.61 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 486 (4.58, 3.15, 29.61 ppm): 5 chemical-shift based assignments, quality = 0.667, support = 3.87, residual support = 72.9: * O T HA TRP 49 - HB3 TRP 49 2.50 +/- 0.12 99.044% * 98.4400% (0.67 3.87 72.90) = 99.996% kept T HA CYS 50 - HB3 TRP 49 5.51 +/- 0.17 0.954% * 0.4494% (0.59 0.02 5.20) = 0.004% HA1 GLY 109 - HB3 TRP 49 16.27 +/- 1.69 0.002% * 0.4701% (0.62 0.02 0.02) = 0.000% HA CYS 21 - HB3 TRP 49 24.27 +/- 1.26 0.000% * 0.4494% (0.59 0.02 0.02) = 0.000% HA LYS+ 102 - HB3 TRP 49 29.03 +/- 0.77 0.000% * 0.1911% (0.25 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 487 (3.69, 3.15, 29.61 ppm): 5 chemical-shift based assignments, quality = 0.667, support = 3.0, residual support = 72.9: * O T HB2 TRP 49 - HB3 TRP 49 1.75 +/- 0.00 100.000% * 97.7521% (0.67 3.00 72.90) = 100.000% kept HA2 GLY 109 - HB3 TRP 49 17.14 +/- 2.01 0.000% * 0.3953% (0.40 0.02 0.02) = 0.000% HA ALA 84 - HB3 TRP 49 18.34 +/- 0.71 0.000% * 0.5751% (0.59 0.02 0.02) = 0.000% HA ILE 119 - HB3 TRP 49 25.39 +/- 0.51 0.000% * 0.6388% (0.65 0.02 0.02) = 0.000% HA THR 118 - HB3 TRP 49 25.61 +/- 0.72 0.000% * 0.6388% (0.65 0.02 0.02) = 0.000% Distance limit 2.69 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 (0.44) 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 (0.78) kept Peak 490 (2.80, 4.58, 54.04 ppm): 6 chemical-shift based assignments, quality = 0.996, support = 1.65, residual support = 7.4: * O T QB CYS 50 - HA CYS 50 2.21 +/- 0.07 98.110% * 36.0410% (1.00 1.60 7.47) = 96.793% kept T QB CYS 50 - HA TRP 49 4.39 +/- 0.37 1.871% * 62.6046% (0.88 3.16 5.20) = 3.207% kept QE LYS+ 74 - HA CYS 50 10.17 +/- 1.43 0.015% * 0.4477% (1.00 0.02 0.02) = 0.000% QE LYS+ 74 - HA TRP 49 12.76 +/- 1.57 0.004% * 0.3937% (0.87 0.02 0.02) = 0.000% HB3 ASN 69 - HA CYS 50 29.22 +/- 0.67 0.000% * 0.2729% (0.61 0.02 0.02) = 0.000% HB3 ASN 69 - HA TRP 49 33.51 +/- 0.85 0.000% * 0.2400% (0.53 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 491 (4.58, 2.80, 44.93 ppm): 6 chemical-shift based assignments, quality = 0.996, support = 1.65, residual support = 7.4: * O T HA CYS 50 - QB CYS 50 2.21 +/- 0.07 97.596% * 36.1346% (1.00 1.60 7.47) = 96.780% kept T HA TRP 49 - QB CYS 50 4.39 +/- 0.37 1.862% * 62.9944% (0.88 3.16 5.20) = 3.219% kept HA ALA 47 - QB CYS 50 5.39 +/- 0.42 0.539% * 0.0742% (0.16 0.02 8.77) = 0.001% HA1 GLY 109 - QB CYS 50 13.45 +/- 1.41 0.003% * 0.4489% (1.00 0.02 0.02) = 0.000% HA CYS 21 - QB CYS 50 16.77 +/- 0.91 0.001% * 0.2736% (0.61 0.02 0.02) = 0.000% HA LYS+ 102 - QB CYS 50 22.36 +/- 0.72 0.000% * 0.0742% (0.16 0.02 0.02) = 0.000% Distance limit 3.78 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): 3 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 187.3: * O T HA PRO 52 - HD2 PRO 52 3.98 +/- 0.00 99.898% * 99.7960% (1.00 5.98 187.32) = 100.000% kept HA LYS+ 111 - HD2 PRO 52 12.80 +/- 0.89 0.099% * 0.1253% (0.38 0.02 0.02) = 0.000% HA TRP 27 - HD2 PRO 52 23.20 +/- 0.75 0.003% * 0.0787% (0.24 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 494 (2.63, 3.98, 51.93 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 6.1, residual support = 187.3: * O T HB2 PRO 52 - HD2 PRO 52 3.87 +/- 0.06 99.987% * 99.9089% (1.00 6.10 187.32) = 100.000% kept HB2 ASP- 62 - HD2 PRO 52 17.38 +/- 0.56 0.013% * 0.0911% (0.28 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 495 (1.84, 3.98, 51.93 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 187.3: * O T HB3 PRO 52 - HD2 PRO 52 4.02 +/- 0.06 99.984% * 99.0847% (1.00 6.00 187.32) = 100.000% kept HG12 ILE 103 - HD2 PRO 52 20.88 +/- 1.17 0.005% * 0.2585% (0.78 0.02 0.02) = 0.000% HG LEU 123 - HD2 PRO 52 24.80 +/- 1.20 0.002% * 0.3303% (1.00 0.02 0.02) = 0.000% HB VAL 41 - HD2 PRO 52 22.86 +/- 0.76 0.003% * 0.1804% (0.55 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 PRO 52 20.98 +/- 0.57 0.005% * 0.0918% (0.28 0.02 0.02) = 0.000% HG3 PRO 68 - HD2 PRO 52 27.98 +/- 1.09 0.001% * 0.0543% (0.16 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 496 (2.32, 3.98, 51.93 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 187.3: * O T HG2 PRO 52 - HD2 PRO 52 2.36 +/- 0.17 99.858% * 98.9843% (1.00 5.31 187.32) = 100.000% kept HG2 MET 92 - HD2 PRO 52 8.37 +/- 1.64 0.139% * 0.1398% (0.38 0.02 0.02) = 0.000% QG GLU- 114 - HD2 PRO 52 14.59 +/- 1.51 0.002% * 0.1813% (0.49 0.02 0.02) = 0.000% HB2 GLU- 79 - HD2 PRO 52 17.72 +/- 1.14 0.001% * 0.2260% (0.61 0.02 0.02) = 0.000% HG3 GLU- 25 - HD2 PRO 52 26.57 +/- 1.01 0.000% * 0.3288% (0.88 0.02 0.02) = 0.000% HG3 GLU- 36 - HD2 PRO 52 35.30 +/- 0.78 0.000% * 0.1398% (0.38 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 497 (2.08, 3.98, 51.93 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 187.3: * O T HG3 PRO 52 - HD2 PRO 52 2.81 +/- 0.17 99.981% * 99.0308% (1.00 6.00 187.32) = 100.000% kept T HG2 PRO 58 - HD2 PRO 52 11.95 +/- 0.60 0.019% * 0.3301% (1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HD2 PRO 52 28.18 +/- 2.31 0.000% * 0.3236% (0.98 0.02 0.02) = 0.000% HG2 MET 11 - HD2 PRO 52 35.13 +/- 4.47 0.000% * 0.3156% (0.96 0.02 0.02) = 0.000% Distance limit 3.85 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): 2 chemical-shift based assignments, quality = 1.0, support = 5.15, residual support = 187.3: * O T HB2 PRO 52 - HA PRO 52 2.69 +/- 0.13 99.997% * 99.8922% (1.00 5.15 187.32) = 100.000% kept HB2 ASP- 62 - HA PRO 52 15.77 +/- 0.61 0.003% * 0.1078% (0.28 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 501 (1.84, 4.51, 65.44 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 187.3: * O T HB3 PRO 52 - HA PRO 52 2.35 +/- 0.13 99.999% * 99.0815% (1.00 5.98 187.32) = 100.000% kept HG12 ILE 103 - HA PRO 52 22.14 +/- 1.25 0.000% * 0.2594% (0.78 0.02 0.02) = 0.000% HG LEU 123 - HA PRO 52 23.85 +/- 1.25 0.000% * 0.3314% (1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA PRO 52 19.72 +/- 0.57 0.000% * 0.0922% (0.28 0.02 0.02) = 0.000% HB VAL 41 - HA PRO 52 24.20 +/- 0.75 0.000% * 0.1810% (0.55 0.02 0.02) = 0.000% HG3 PRO 68 - HA PRO 52 27.27 +/- 1.05 0.000% * 0.0545% (0.16 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 502 (2.32, 4.51, 65.44 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 187.3: * O T HG2 PRO 52 - HA PRO 52 3.96 +/- 0.03 99.434% * 98.9826% (1.00 5.31 187.32) = 99.999% kept HG2 MET 92 - HA PRO 52 10.72 +/- 1.82 0.467% * 0.1400% (0.38 0.02 0.02) = 0.001% QG GLU- 114 - HA PRO 52 13.48 +/- 1.82 0.094% * 0.1816% (0.49 0.02 0.02) = 0.000% HB2 GLU- 79 - HA PRO 52 20.91 +/- 0.92 0.005% * 0.2263% (0.61 0.02 0.02) = 0.000% HG3 GLU- 25 - HA PRO 52 29.44 +/- 0.80 0.001% * 0.3293% (0.88 0.02 0.02) = 0.000% HG3 GLU- 36 - HA PRO 52 36.70 +/- 0.78 0.000% * 0.1400% (0.38 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.08 A, kept. Peak 503 (2.08, 4.51, 65.44 ppm): 4 chemical-shift based assignments, quality = 0.996, support = 0.0199, residual support = 186.6: * O T HG3 PRO 52 - HA PRO 52 3.89 +/- 0.03 99.624% * 25.4052% (1.00 0.02 187.32) = 99.624% kept T HG2 PRO 58 - HA PRO 52 9.96 +/- 0.59 0.375% * 25.4052% (1.00 0.02 0.02) = 0.375% HB2 GLU- 14 - HA PRO 52 28.08 +/- 1.99 0.001% * 24.9022% (0.98 0.02 0.02) = 0.001% HG2 MET 11 - HA PRO 52 35.32 +/- 4.15 0.000% * 24.2873% (0.96 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 20 structures by 0.51 A, eliminated. Peak unassigned. Peak 504 (3.98, 4.51, 65.44 ppm): 7 chemical-shift based assignments, quality = 0.999, support = 0.02, residual support = 187.1: * O T HD2 PRO 52 - HA PRO 52 3.98 +/- 0.00 99.808% * 25.7841% (1.00 0.02 187.32) = 99.908% kept HA SER 48 - HA PRO 52 11.46 +/- 0.38 0.179% * 12.5505% (0.49 0.02 0.02) = 0.087% HA ALA 88 - HA PRO 52 22.42 +/- 0.95 0.003% * 21.5367% (0.84 0.02 0.02) = 0.003% HA LYS+ 65 - HA PRO 52 21.85 +/- 0.46 0.004% * 7.1690% (0.28 0.02 0.02) = 0.001% QB SER 85 - HA PRO 52 21.33 +/- 0.74 0.004% * 5.1026% (0.20 0.02 0.02) = 0.001% HA GLN 32 - HA PRO 52 32.10 +/- 0.69 0.000% * 22.7544% (0.88 0.02 0.02) = 0.000% HA2 GLY 16 - HA PRO 52 25.11 +/- 0.64 0.002% * 5.1026% (0.20 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 20 structures by 0.50 A, eliminated. Peak unassigned. Peak 505 (4.51, 2.63, 32.81 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.15, residual support = 187.3: * O T HA PRO 52 - HB2 PRO 52 2.69 +/- 0.13 99.921% * 99.7634% (1.00 5.15 187.32) = 100.000% kept HA LYS+ 111 - HB2 PRO 52 9.49 +/- 1.30 0.078% * 0.1453% (0.38 0.02 0.02) = 0.000% HA TRP 27 - HB2 PRO 52 24.33 +/- 1.26 0.000% * 0.0913% (0.24 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 506 (2.63, 2.63, 32.81 ppm): 1 diagonal assignment: * HB2 PRO 52 - HB2 PRO 52 (1.00) kept Peak 507 (1.84, 2.63, 32.81 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.1, residual support = 187.3: * O T HB3 PRO 52 - HB2 PRO 52 1.75 +/- 0.00 100.000% * 99.0995% (1.00 6.10 187.32) = 100.000% kept HG12 ILE 103 - HB2 PRO 52 20.19 +/- 2.03 0.000% * 0.2543% (0.78 0.02 0.02) = 0.000% HG LEU 123 - HB2 PRO 52 23.08 +/- 1.75 0.000% * 0.3249% (1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB2 PRO 52 19.69 +/- 1.01 0.000% * 0.0903% (0.28 0.02 0.02) = 0.000% HB VAL 41 - HB2 PRO 52 22.83 +/- 1.61 0.000% * 0.1774% (0.55 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 PRO 52 26.64 +/- 1.69 0.000% * 0.0534% (0.16 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 508 (2.32, 2.63, 32.81 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.15, residual support = 187.3: * O T HG2 PRO 52 - HB2 PRO 52 2.36 +/- 0.17 99.865% * 98.9528% (1.00 5.15 187.32) = 100.000% kept HG2 MET 92 - HB2 PRO 52 8.63 +/- 2.04 0.125% * 0.1442% (0.38 0.02 0.02) = 0.000% QG GLU- 114 - HB2 PRO 52 12.06 +/- 2.15 0.010% * 0.1870% (0.49 0.02 0.02) = 0.000% HB2 GLU- 79 - HB2 PRO 52 20.34 +/- 1.21 0.000% * 0.2330% (0.61 0.02 0.02) = 0.000% HG3 GLU- 25 - HB2 PRO 52 28.82 +/- 1.17 0.000% * 0.3390% (0.88 0.02 0.02) = 0.000% HG3 GLU- 36 - HB2 PRO 52 35.54 +/- 1.39 0.000% * 0.1442% (0.38 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 509 (2.08, 2.63, 32.81 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.1, residual support = 187.3: * O T HG3 PRO 52 - HB2 PRO 52 2.76 +/- 0.16 99.959% * 99.0464% (1.00 6.10 187.32) = 100.000% kept T HG2 PRO 58 - HB2 PRO 52 10.41 +/- 0.90 0.041% * 0.3248% (1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HB2 PRO 52 28.52 +/- 2.13 0.000% * 0.3183% (0.98 0.02 0.02) = 0.000% HG2 MET 11 - HB2 PRO 52 35.88 +/- 4.07 0.000% * 0.3105% (0.96 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 510 (3.98, 2.63, 32.81 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 6.1, residual support = 187.3: * O T HD2 PRO 52 - HB2 PRO 52 3.87 +/- 0.06 99.779% * 99.0650% (1.00 6.10 187.32) = 100.000% kept HA SER 48 - HB2 PRO 52 11.05 +/- 0.87 0.205% * 0.1581% (0.49 0.02 0.02) = 0.000% HA ALA 88 - HB2 PRO 52 20.39 +/- 1.60 0.005% * 0.2713% (0.84 0.02 0.02) = 0.000% QB SER 85 - HB2 PRO 52 19.81 +/- 1.31 0.006% * 0.0643% (0.20 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 PRO 52 22.08 +/- 1.00 0.003% * 0.0903% (0.28 0.02 0.02) = 0.000% HA GLN 32 - HB2 PRO 52 30.72 +/- 1.57 0.000% * 0.2867% (0.88 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 PRO 52 25.00 +/- 0.96 0.001% * 0.0643% (0.20 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 511 (4.51, 1.84, 32.81 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 187.3: * O T HA PRO 52 - HB3 PRO 52 2.35 +/- 0.13 99.979% * 99.7960% (1.00 5.98 187.32) = 100.000% kept HA LYS+ 111 - HB3 PRO 52 10.06 +/- 1.22 0.021% * 0.1253% (0.38 0.02 0.02) = 0.000% HA TRP 27 - HB3 PRO 52 25.62 +/- 0.76 0.000% * 0.0787% (0.24 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 512 (2.63, 1.84, 32.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 6.1, residual support = 187.3: * O T HB2 PRO 52 - HB3 PRO 52 1.75 +/- 0.00 100.000% * 99.9089% (1.00 6.10 187.32) = 100.000% kept HB2 ASP- 62 - HB3 PRO 52 16.97 +/- 0.76 0.000% * 0.0911% (0.28 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 513 (1.84, 1.84, 32.81 ppm): 1 diagonal assignment: * HB3 PRO 52 - HB3 PRO 52 (1.00) kept Peak 514 (2.32, 1.84, 32.81 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 187.3: * O T HG2 PRO 52 - HB3 PRO 52 2.88 +/- 0.20 99.629% * 98.9843% (1.00 5.31 187.32) = 99.999% kept HG2 MET 92 - HB3 PRO 52 9.01 +/- 1.89 0.350% * 0.1398% (0.38 0.02 0.02) = 0.000% QG GLU- 114 - HB3 PRO 52 12.92 +/- 1.88 0.021% * 0.1813% (0.49 0.02 0.02) = 0.000% HB2 GLU- 79 - HB3 PRO 52 21.25 +/- 1.08 0.001% * 0.2260% (0.61 0.02 0.02) = 0.000% HG3 GLU- 25 - HB3 PRO 52 29.86 +/- 0.96 0.000% * 0.3288% (0.88 0.02 0.02) = 0.000% HG3 GLU- 36 - HB3 PRO 52 36.93 +/- 0.93 0.000% * 0.1398% (0.38 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 515 (2.08, 1.84, 32.81 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 187.3: * O T HG3 PRO 52 - HB3 PRO 52 2.36 +/- 0.17 99.991% * 99.0308% (1.00 6.00 187.32) = 100.000% kept T HG2 PRO 58 - HB3 PRO 52 11.31 +/- 0.47 0.009% * 0.3301% (1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HB3 PRO 52 29.62 +/- 2.10 0.000% * 0.3236% (0.98 0.02 0.02) = 0.000% HG2 MET 11 - HB3 PRO 52 36.93 +/- 4.10 0.000% * 0.3156% (0.96 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 516 (3.98, 1.84, 32.81 ppm): 7 chemical-shift based assignments, quality = 0.999, support = 0.02, residual support = 187.1: * O T HD2 PRO 52 - HB3 PRO 52 4.02 +/- 0.06 99.782% * 25.7841% (1.00 0.02 187.32) = 99.894% kept HA SER 48 - HB3 PRO 52 11.46 +/- 0.71 0.203% * 12.5505% (0.49 0.02 0.02) = 0.099% HA ALA 88 - HB3 PRO 52 21.23 +/- 1.14 0.005% * 21.5367% (0.84 0.02 0.02) = 0.004% QB SER 85 - HB3 PRO 52 20.63 +/- 0.91 0.006% * 5.1026% (0.20 0.02 0.02) = 0.001% HA LYS+ 65 - HB3 PRO 52 23.22 +/- 0.43 0.003% * 7.1690% (0.28 0.02 0.02) = 0.001% HA GLN 32 - HB3 PRO 52 32.06 +/- 0.96 0.000% * 22.7544% (0.88 0.02 0.02) = 0.000% HA2 GLY 16 - HB3 PRO 52 26.26 +/- 0.77 0.001% * 5.1026% (0.20 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 20 structures by 0.54 A, eliminated. Peak unassigned. Peak 517 (4.51, 2.32, 28.73 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 187.3: * O T HA PRO 52 - HG2 PRO 52 3.96 +/- 0.03 99.791% * 99.7702% (1.00 5.31 187.32) = 100.000% kept HA LYS+ 111 - HG2 PRO 52 11.42 +/- 1.04 0.207% * 0.1412% (0.38 0.02 0.02) = 0.000% HA TRP 27 - HG2 PRO 52 23.53 +/- 1.43 0.002% * 0.0887% (0.24 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 518 (2.63, 2.32, 28.73 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 5.15, residual support = 187.3: * O T HB2 PRO 52 - HG2 PRO 52 2.36 +/- 0.17 99.999% * 99.8922% (1.00 5.15 187.32) = 100.000% kept HB2 ASP- 62 - HG2 PRO 52 17.22 +/- 0.78 0.001% * 0.1078% (0.28 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 519 (1.84, 2.32, 28.73 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 187.3: * O T HB3 PRO 52 - HG2 PRO 52 2.88 +/- 0.20 99.997% * 98.9677% (1.00 5.31 187.32) = 100.000% kept HG12 ILE 103 - HG2 PRO 52 19.91 +/- 1.81 0.001% * 0.2915% (0.78 0.02 0.02) = 0.000% HG LEU 123 - HG2 PRO 52 24.12 +/- 1.57 0.000% * 0.3725% (1.00 0.02 0.02) = 0.000% HB VAL 41 - HG2 PRO 52 22.53 +/- 1.47 0.001% * 0.2034% (0.55 0.02 0.02) = 0.000% QB LYS+ 66 - HG2 PRO 52 20.78 +/- 0.91 0.001% * 0.1036% (0.28 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 PRO 52 27.53 +/- 1.53 0.000% * 0.0613% (0.16 0.02 0.02) = 0.000% Distance limit 3.28 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): 4 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 187.3: * O T HG3 PRO 52 - HG2 PRO 52 1.75 +/- 0.00 99.999% * 98.9070% (1.00 5.31 187.32) = 100.000% kept T HG2 PRO 58 - HG2 PRO 52 11.86 +/- 0.77 0.001% * 0.3723% (1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HG2 PRO 52 28.92 +/- 2.50 0.000% * 0.3649% (0.98 0.02 0.02) = 0.000% HG2 MET 11 - HG2 PRO 52 36.10 +/- 4.40 0.000% * 0.3559% (0.96 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.00 A, kept. Peak 522 (3.98, 2.32, 28.73 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 187.3: * O T HD2 PRO 52 - HG2 PRO 52 2.36 +/- 0.17 99.961% * 98.9283% (1.00 5.31 187.32) = 100.000% kept HA SER 48 - HG2 PRO 52 9.04 +/- 1.10 0.038% * 0.1812% (0.49 0.02 0.02) = 0.000% HA ALA 88 - HG2 PRO 52 18.91 +/- 1.44 0.000% * 0.3110% (0.84 0.02 0.02) = 0.000% QB SER 85 - HG2 PRO 52 18.37 +/- 1.25 0.000% * 0.0737% (0.20 0.02 0.02) = 0.000% HA LYS+ 65 - HG2 PRO 52 22.89 +/- 1.03 0.000% * 0.1035% (0.28 0.02 0.02) = 0.000% HA GLN 32 - HG2 PRO 52 30.05 +/- 1.54 0.000% * 0.3286% (0.88 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 PRO 52 25.51 +/- 1.08 0.000% * 0.0737% (0.20 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 523 (4.51, 2.08, 28.73 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 187.3: * O T HA PRO 52 - HG3 PRO 52 3.89 +/- 0.03 98.320% * 99.3634% (1.00 5.98 187.32) = 99.998% kept HA LYS+ 111 - HG2 PRO 58 8.20 +/- 0.33 1.158% * 0.1010% (0.30 0.02 0.02) = 0.001% T HA PRO 52 - HG2 PRO 58 9.96 +/- 0.59 0.370% * 0.2691% (0.81 0.02 0.02) = 0.001% HA LYS+ 111 - HG3 PRO 52 11.85 +/- 1.18 0.148% * 0.1247% (0.38 0.02 0.02) = 0.000% HA TRP 27 - HG2 PRO 58 21.79 +/- 0.31 0.003% * 0.0634% (0.19 0.02 0.02) = 0.000% HA TRP 27 - HG3 PRO 52 24.85 +/- 0.91 0.001% * 0.0784% (0.24 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.01 A, kept. Peak 524 (2.63, 2.08, 28.73 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.1, residual support = 187.3: * O T HB2 PRO 52 - HG3 PRO 52 2.76 +/- 0.16 98.680% * 99.5714% (1.00 6.10 187.32) = 99.999% kept HB2 ASP- 62 - HG2 PRO 58 5.97 +/- 0.58 1.278% * 0.0735% (0.23 0.02 0.02) = 0.001% T HB2 PRO 52 - HG2 PRO 58 10.41 +/- 0.90 0.040% * 0.2643% (0.81 0.02 0.02) = 0.000% HB2 ASP- 62 - HG3 PRO 52 18.26 +/- 0.82 0.001% * 0.0908% (0.28 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 525 (1.84, 2.08, 28.73 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 187.3: * O T HB3 PRO 52 - HG3 PRO 52 2.36 +/- 0.17 99.975% * 98.0955% (1.00 6.00 187.32) = 100.000% kept T HB3 PRO 52 - HG2 PRO 58 11.31 +/- 0.47 0.009% * 0.2647% (0.81 0.02 0.02) = 0.000% QB LYS+ 66 - HG2 PRO 58 10.95 +/- 0.33 0.012% * 0.0736% (0.23 0.02 0.02) = 0.000% HG LEU 123 - HG2 PRO 58 15.22 +/- 0.94 0.002% * 0.2647% (0.81 0.02 0.02) = 0.000% HG12 ILE 103 - HG2 PRO 58 19.34 +/- 0.47 0.000% * 0.2072% (0.63 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 PRO 52 21.07 +/- 1.63 0.000% * 0.2559% (0.78 0.02 0.02) = 0.000% HB VAL 41 - HG2 PRO 58 19.54 +/- 0.41 0.000% * 0.1446% (0.44 0.02 0.02) = 0.000% HG LEU 123 - HG3 PRO 52 25.28 +/- 1.43 0.000% * 0.3270% (1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 PRO 58 18.33 +/- 0.56 0.001% * 0.0435% (0.13 0.02 0.02) = 0.000% HB VAL 41 - HG3 PRO 52 23.86 +/- 1.23 0.000% * 0.1786% (0.55 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 PRO 52 21.77 +/- 0.76 0.000% * 0.0909% (0.28 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 PRO 52 28.76 +/- 1.29 0.000% * 0.0538% (0.16 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 526 (2.32, 2.08, 28.73 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 187.3: * O T HG2 PRO 52 - HG3 PRO 52 1.75 +/- 0.00 99.922% * 97.8842% (1.00 5.31 187.32) = 100.000% kept HG2 MET 92 - HG3 PRO 52 7.43 +/- 1.92 0.073% * 0.1383% (0.38 0.02 0.02) = 0.000% QG GLU- 114 - HG2 PRO 58 10.53 +/- 0.83 0.002% * 0.1452% (0.39 0.02 0.02) = 0.000% T HG2 PRO 52 - HG2 PRO 58 11.86 +/- 0.77 0.001% * 0.2983% (0.81 0.02 0.02) = 0.000% QG GLU- 114 - HG3 PRO 52 13.83 +/- 1.88 0.001% * 0.1793% (0.49 0.02 0.02) = 0.000% HG2 MET 92 - HG2 PRO 58 16.62 +/- 1.24 0.000% * 0.1119% (0.30 0.02 0.02) = 0.000% HB2 GLU- 79 - HG3 PRO 52 19.80 +/- 1.19 0.000% * 0.2235% (0.61 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 PRO 58 21.58 +/- 0.41 0.000% * 0.1809% (0.49 0.02 0.02) = 0.000% HG3 GLU- 25 - HG3 PRO 52 28.60 +/- 1.02 0.000% * 0.3251% (0.88 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 PRO 58 28.06 +/- 0.50 0.000% * 0.2632% (0.71 0.02 0.02) = 0.000% HG3 GLU- 36 - HG2 PRO 58 30.99 +/- 1.10 0.000% * 0.1119% (0.30 0.02 0.02) = 0.000% HG3 GLU- 36 - HG3 PRO 52 36.54 +/- 0.98 0.000% * 0.1383% (0.38 0.02 0.02) = 0.000% Distance limit 2.55 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): 14 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 187.3: * O T HD2 PRO 52 - HG3 PRO 52 2.81 +/- 0.17 99.881% * 98.0334% (1.00 6.00 187.32) = 100.000% kept HA SER 48 - HG3 PRO 52 9.65 +/- 0.93 0.079% * 0.1591% (0.49 0.02 0.02) = 0.000% T HD2 PRO 52 - HG2 PRO 58 11.95 +/- 0.60 0.019% * 0.2646% (0.81 0.02 0.02) = 0.000% HA LYS+ 65 - HG2 PRO 58 12.71 +/- 0.20 0.012% * 0.0736% (0.23 0.02 0.02) = 0.000% HA SER 48 - HG2 PRO 58 16.56 +/- 0.46 0.003% * 0.1288% (0.39 0.02 0.02) = 0.000% HA ALA 88 - HG3 PRO 52 19.66 +/- 1.36 0.001% * 0.2729% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 PRO 58 16.58 +/- 0.75 0.003% * 0.0524% (0.16 0.02 0.02) = 0.000% QB SER 85 - HG3 PRO 52 19.16 +/- 1.09 0.001% * 0.0647% (0.20 0.02 0.02) = 0.000% HA ALA 88 - HG2 PRO 58 24.66 +/- 0.45 0.000% * 0.2210% (0.68 0.02 0.02) = 0.000% HA GLN 32 - HG2 PRO 58 28.06 +/- 0.34 0.000% * 0.2335% (0.71 0.02 0.02) = 0.000% HA LYS+ 65 - HG3 PRO 52 24.08 +/- 0.70 0.000% * 0.0909% (0.28 0.02 0.02) = 0.000% QB SER 85 - HG2 PRO 58 22.72 +/- 0.49 0.000% * 0.0524% (0.16 0.02 0.02) = 0.000% HA GLN 32 - HG3 PRO 52 31.35 +/- 1.17 0.000% * 0.2884% (0.88 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 PRO 52 26.80 +/- 0.76 0.000% * 0.0647% (0.20 0.02 0.02) = 0.000% Distance limit 3.32 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): 5 chemical-shift based assignments, quality = 1.0, support = 2.96, residual support = 42.4: * O T HB2 CYS 53 - HA CYS 53 2.93 +/- 0.15 93.022% * 99.0780% (1.00 2.96 42.45) = 99.986% kept HD2 PRO 58 - HA CYS 53 4.98 +/- 0.74 5.823% * 0.1580% (0.24 0.02 0.02) = 0.010% HD3 PRO 52 - HA CYS 53 6.12 +/- 0.02 1.154% * 0.2878% (0.43 0.02 34.54) = 0.004% HA VAL 83 - HA CYS 53 19.25 +/- 0.79 0.001% * 0.1102% (0.16 0.02 0.02) = 0.000% HA GLN 30 - HA CYS 53 24.82 +/- 0.65 0.000% * 0.3659% (0.55 0.02 0.02) = 0.000% Distance limit 3.57 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 = 42.4: * O T HB3 CYS 53 - HA CYS 53 2.48 +/- 0.19 97.573% * 97.7338% (1.00 3.23 42.45) = 99.988% kept QB PHE 55 - HA CYS 53 4.80 +/- 0.19 2.072% * 0.4390% (0.73 0.02 0.02) = 0.010% HD2 ARG+ 54 - HA CYS 53 7.18 +/- 0.71 0.210% * 0.5925% (0.98 0.02 30.07) = 0.001% HD3 PRO 93 - HA CYS 53 7.78 +/- 0.66 0.123% * 0.5335% (0.88 0.02 0.02) = 0.001% HB2 PHE 59 - HA CYS 53 10.38 +/- 0.68 0.022% * 0.1963% (0.32 0.02 0.02) = 0.000% HD3 PRO 68 - HA CYS 53 21.42 +/- 1.02 0.000% * 0.5049% (0.84 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 532 (4.17, 3.83, 34.62 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 2.96, residual support = 42.4: * O T HA CYS 53 - HB2 CYS 53 2.93 +/- 0.15 99.996% * 99.0553% (1.00 2.96 42.45) = 100.000% kept HA ILE 19 - HB2 CYS 53 16.32 +/- 0.90 0.004% * 0.5244% (0.78 0.02 0.02) = 0.000% HA GLU- 25 - HB2 CYS 53 23.43 +/- 0.70 0.000% * 0.2878% (0.43 0.02 0.02) = 0.000% HA THR 26 - HB2 CYS 53 23.98 +/- 0.65 0.000% * 0.1326% (0.20 0.02 0.02) = 0.000% Distance limit 3.86 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 = 3.3, residual support = 42.4: * O T HB3 CYS 53 - HB2 CYS 53 1.75 +/- 0.00 99.841% * 97.7764% (1.00 3.30 42.45) = 99.999% kept HD2 ARG+ 54 - HB2 CYS 53 6.55 +/- 1.09 0.108% * 0.5814% (0.98 0.02 30.07) = 0.001% QB PHE 55 - HB2 CYS 53 6.47 +/- 0.12 0.040% * 0.4307% (0.73 0.02 0.02) = 0.000% HD3 PRO 93 - HB2 CYS 53 8.39 +/- 0.84 0.011% * 0.5235% (0.88 0.02 0.02) = 0.000% HB2 PHE 59 - HB2 CYS 53 12.50 +/- 0.36 0.001% * 0.1926% (0.32 0.02 0.02) = 0.000% HD3 PRO 68 - HB2 CYS 53 22.83 +/- 0.82 0.000% * 0.4955% (0.84 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 535 (4.17, 3.34, 34.62 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.23, residual support = 42.4: * O T HA CYS 53 - HB3 CYS 53 2.48 +/- 0.19 99.998% * 99.1353% (1.00 3.23 42.45) = 100.000% kept HA ILE 19 - HB3 CYS 53 15.78 +/- 0.97 0.002% * 0.4799% (0.78 0.02 0.02) = 0.000% HA GLU- 25 - HB3 CYS 53 22.71 +/- 0.74 0.000% * 0.2634% (0.43 0.02 0.02) = 0.000% HA THR 26 - HB3 CYS 53 23.19 +/- 0.69 0.000% * 0.1213% (0.20 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 536 (3.83, 3.34, 34.62 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 42.4: * O T HB2 CYS 53 - HB3 CYS 53 1.75 +/- 0.00 99.857% * 99.1722% (1.00 3.30 42.45) = 100.000% kept HD3 PRO 52 - HB3 CYS 53 6.27 +/- 0.59 0.056% * 0.2584% (0.43 0.02 34.54) = 0.000% HD2 PRO 58 - HB3 CYS 53 5.94 +/- 0.68 0.086% * 0.1418% (0.24 0.02 0.02) = 0.000% HA VAL 83 - HB3 CYS 53 18.40 +/- 0.77 0.000% * 0.0990% (0.16 0.02 0.02) = 0.000% HA GLN 30 - HB3 CYS 53 23.92 +/- 0.64 0.000% * 0.3285% (0.55 0.02 0.02) = 0.000% Distance limit 3.04 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 (0.05) kept Peak 539 (2.05, 4.11, 59.18 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.35, residual support = 139.7: * O T HB2 ARG+ 54 - HA ARG+ 54 2.67 +/- 0.16 99.411% * 97.8085% (1.00 4.35 139.72) = 99.999% kept HB ILE 119 - HA LEU 115 6.71 +/- 0.24 0.413% * 0.0538% (0.12 0.02 0.02) = 0.000% HB2 PRO 93 - HA ARG+ 54 9.58 +/- 0.46 0.052% * 0.3265% (0.73 0.02 0.02) = 0.000% HB VAL 108 - HA LEU 115 8.65 +/- 0.50 0.097% * 0.0726% (0.16 0.02 0.02) = 0.000% HB2 PRO 93 - HA LEU 115 11.45 +/- 0.69 0.020% * 0.0538% (0.12 0.02 0.02) = 0.000% HB ILE 119 - HA ARG+ 54 16.55 +/- 0.49 0.002% * 0.3265% (0.73 0.02 0.02) = 0.000% HB VAL 108 - HA ARG+ 54 17.55 +/- 0.91 0.001% * 0.4407% (0.98 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA LEU 115 15.10 +/- 0.58 0.003% * 0.0741% (0.16 0.02 0.02) = 0.000% HB2 GLN 30 - HA ARG+ 54 24.13 +/- 0.69 0.000% * 0.3265% (0.73 0.02 0.02) = 0.000% HB2 GLN 30 - HA LEU 115 20.57 +/- 0.81 0.001% * 0.0538% (0.12 0.02 0.02) = 0.000% HG3 GLN 30 - HA ARG+ 54 24.34 +/- 1.12 0.000% * 0.1250% (0.28 0.02 0.02) = 0.000% HB3 GLU- 100 - HA LEU 115 21.07 +/- 0.40 0.000% * 0.0449% (0.10 0.02 0.02) = 0.000% HB3 GLU- 100 - HA ARG+ 54 30.40 +/- 0.54 0.000% * 0.2727% (0.61 0.02 0.02) = 0.000% HG3 GLN 30 - HA LEU 115 21.42 +/- 1.11 0.000% * 0.0206% (0.05 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.01 A, kept. Peak 540 (1.86, 4.11, 59.18 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.62, residual support = 139.7: * O T HG2 ARG+ 54 - HA ARG+ 54 2.85 +/- 0.48 98.498% * 96.8753% (1.00 4.62 139.72) = 99.999% kept HB ILE 56 - HA ARG+ 54 6.98 +/- 0.16 0.652% * 0.0567% (0.14 0.02 0.02) = 0.000% QB LYS+ 106 - HA LEU 115 7.98 +/- 0.22 0.298% * 0.0461% (0.11 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LEU 115 8.67 +/- 0.23 0.185% * 0.0687% (0.16 0.02 0.02) = 0.000% HB ILE 56 - HA LEU 115 7.96 +/- 0.49 0.332% * 0.0093% (0.02 0.02 0.02) = 0.000% QB LYS+ 106 - HA ARG+ 54 17.10 +/- 0.47 0.003% * 0.2797% (0.67 0.02 0.02) = 0.000% HB ILE 103 - HA LEU 115 14.44 +/- 0.38 0.009% * 0.0687% (0.16 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HA LEU 115 15.19 +/- 0.87 0.009% * 0.0691% (0.16 0.02 0.02) = 0.000% T HG3 PRO 68 - HA LEU 115 15.32 +/- 0.84 0.006% * 0.0677% (0.16 0.02 0.02) = 0.000% HB3 ASP- 105 - HA ARG+ 54 20.73 +/- 0.50 0.001% * 0.4172% (1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HA ARG+ 54 19.49 +/- 0.83 0.001% * 0.3045% (0.73 0.02 0.02) = 0.000% HB3 GLN 90 - HA ARG+ 54 21.42 +/- 0.83 0.001% * 0.3502% (0.84 0.02 0.02) = 0.000% T HG3 PRO 68 - HA ARG+ 54 23.52 +/- 0.81 0.000% * 0.4110% (0.98 0.02 0.02) = 0.000% HB ILE 103 - HA ARG+ 54 23.98 +/- 0.68 0.000% * 0.4172% (1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA ARG+ 54 25.66 +/- 0.71 0.000% * 0.3871% (0.92 0.02 0.02) = 0.000% HB3 GLN 90 - HA LEU 115 20.45 +/- 0.63 0.001% * 0.0577% (0.14 0.02 0.02) = 0.000% QB LYS+ 81 - HA LEU 115 20.19 +/- 0.63 0.001% * 0.0501% (0.12 0.02 0.02) = 0.000% QB LYS+ 33 - HA LEU 115 21.33 +/- 0.39 0.001% * 0.0638% (0.15 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 5 structures by 0.08 A, kept. Peak 541 (3.34, 4.11, 59.18 ppm): 12 chemical-shift based assignments, quality = 0.97, support = 4.5, residual support = 112.1: * T HD2 ARG+ 54 - HA ARG+ 54 3.90 +/- 0.97 52.140% * 44.3937% (1.00 4.74 139.72) = 76.495% kept HB3 CYS 53 - HA ARG+ 54 5.14 +/- 0.65 14.288% * 35.2056% (0.98 3.83 30.07) = 16.623% kept QB PHE 55 - HA ARG+ 54 5.24 +/- 0.07 10.434% * 19.9400% (0.61 3.51 3.02) = 6.876% kept HB2 PHE 59 - HA LEU 115 4.63 +/- 0.22 22.611% * 0.0073% (0.04 0.02 28.54) = 0.005% HD3 PRO 93 - HA ARG+ 54 12.23 +/- 0.59 0.063% * 0.1467% (0.78 0.02 0.02) = 0.000% HB2 PHE 59 - HA ARG+ 54 10.82 +/- 0.32 0.136% * 0.0442% (0.24 0.02 0.02) = 0.000% QB PHE 55 - HA LEU 115 10.40 +/- 0.78 0.215% * 0.0187% (0.10 0.02 0.02) = 0.000% HB3 CYS 53 - HA LEU 115 12.89 +/- 0.61 0.046% * 0.0303% (0.16 0.02 0.02) = 0.000% HD3 PRO 68 - HA LEU 115 13.93 +/- 0.54 0.030% * 0.0224% (0.12 0.02 0.02) = 0.000% HD3 PRO 93 - HA LEU 115 14.43 +/- 0.50 0.023% * 0.0242% (0.13 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HA LEU 115 16.01 +/- 1.19 0.011% * 0.0309% (0.16 0.02 0.02) = 0.000% HD3 PRO 68 - HA ARG+ 54 21.36 +/- 0.71 0.002% * 0.1361% (0.73 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 542 (4.11, 2.05, 30.44 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.35, residual support = 139.7: * O T HA ARG+ 54 - HB2 ARG+ 54 2.67 +/- 0.16 99.996% * 98.8946% (1.00 4.35 139.72) = 100.000% kept T HA LEU 115 - HB2 ARG+ 54 15.10 +/- 0.58 0.003% * 0.1476% (0.32 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 ARG+ 54 21.69 +/- 0.81 0.000% * 0.1706% (0.38 0.02 0.02) = 0.000% HA ALA 124 - HB2 ARG+ 54 29.23 +/- 0.62 0.000% * 0.4346% (0.96 0.02 0.02) = 0.000% HA ASN 28 - HB2 ARG+ 54 28.18 +/- 0.70 0.000% * 0.1706% (0.38 0.02 0.02) = 0.000% HA ALA 34 - HB2 ARG+ 54 29.78 +/- 0.57 0.000% * 0.0748% (0.16 0.02 0.02) = 0.000% HA GLU- 36 - HB2 ARG+ 54 35.97 +/- 0.55 0.000% * 0.1072% (0.24 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 543 (2.05, 2.05, 30.44 ppm): 1 diagonal assignment: * HB2 ARG+ 54 - HB2 ARG+ 54 (1.00) kept Peak 545 (3.34, 2.05, 30.44 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.91, residual support = 139.7: * O T HD2 ARG+ 54 - HB2 ARG+ 54 2.73 +/- 0.43 95.739% * 98.6625% (1.00 4.91 139.72) = 99.988% kept QB PHE 55 - HB2 ARG+ 54 4.99 +/- 0.33 3.496% * 0.2435% (0.61 0.02 3.02) = 0.009% HB3 CYS 53 - HB2 ARG+ 54 6.71 +/- 0.76 0.740% * 0.3935% (0.98 0.02 30.07) = 0.003% T HD3 PRO 93 - HB2 ARG+ 54 12.98 +/- 1.01 0.012% * 0.3142% (0.78 0.02 0.02) = 0.000% HB2 PHE 59 - HB2 ARG+ 54 12.78 +/- 0.44 0.013% * 0.0946% (0.24 0.02 0.02) = 0.000% T HD3 PRO 68 - HB2 ARG+ 54 23.54 +/- 0.69 0.000% * 0.2915% (0.73 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 550 (4.11, 3.34, 43.59 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.74, residual support = 139.7: * T HA ARG+ 54 - HD2 ARG+ 54 3.90 +/- 0.97 99.962% * 98.9840% (1.00 4.74 139.72) = 100.000% kept T HA LEU 115 - HD2 ARG+ 54 16.01 +/- 1.19 0.030% * 0.1357% (0.32 0.02 0.02) = 0.000% HA LYS+ 81 - HD2 ARG+ 54 22.10 +/- 1.43 0.005% * 0.1568% (0.38 0.02 0.02) = 0.000% HA ALA 124 - HD2 ARG+ 54 30.15 +/- 1.63 0.001% * 0.3995% (0.96 0.02 0.02) = 0.000% HA ASN 28 - HD2 ARG+ 54 28.81 +/- 1.56 0.001% * 0.1568% (0.38 0.02 0.02) = 0.000% HA ALA 34 - HD2 ARG+ 54 30.60 +/- 1.73 0.001% * 0.0687% (0.16 0.02 0.02) = 0.000% HA GLU- 36 - HD2 ARG+ 54 36.77 +/- 1.66 0.000% * 0.0985% (0.24 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 551 (2.05, 3.34, 43.59 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.91, residual support = 139.7: * O T HB2 ARG+ 54 - HD2 ARG+ 54 2.73 +/- 0.43 99.951% * 98.3813% (1.00 4.91 139.72) = 100.000% kept T HB2 PRO 93 - HD2 ARG+ 54 11.31 +/- 1.21 0.046% * 0.2907% (0.73 0.02 0.02) = 0.000% HB VAL 108 - HD2 ARG+ 54 19.32 +/- 1.23 0.001% * 0.3924% (0.98 0.02 0.02) = 0.000% HB ILE 119 - HD2 ARG+ 54 19.54 +/- 1.55 0.001% * 0.2907% (0.73 0.02 0.02) = 0.000% HB2 GLN 30 - HD2 ARG+ 54 27.28 +/- 1.83 0.000% * 0.2907% (0.73 0.02 0.02) = 0.000% HG3 GLN 30 - HD2 ARG+ 54 27.46 +/- 1.81 0.000% * 0.1113% (0.28 0.02 0.02) = 0.000% HB3 GLU- 100 - HD2 ARG+ 54 33.62 +/- 1.62 0.000% * 0.2428% (0.61 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 552 (1.86, 3.34, 43.59 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.46, residual support = 139.7: * O T HG2 ARG+ 54 - HD2 ARG+ 54 2.79 +/- 0.15 99.895% * 97.7598% (1.00 5.46 139.72) = 100.000% kept HB ILE 56 - HD2 ARG+ 54 8.93 +/- 0.62 0.102% * 0.0485% (0.14 0.02 0.02) = 0.000% QB LYS+ 106 - HD2 ARG+ 54 19.31 +/- 0.89 0.001% * 0.2388% (0.67 0.02 0.02) = 0.000% QB LYS+ 81 - HD2 ARG+ 54 21.23 +/- 1.48 0.001% * 0.2600% (0.73 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 ARG+ 54 22.85 +/- 1.56 0.000% * 0.2990% (0.84 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 ARG+ 54 23.67 +/- 1.23 0.000% * 0.3562% (1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HD2 ARG+ 54 26.62 +/- 1.98 0.000% * 0.3509% (0.98 0.02 0.02) = 0.000% HB ILE 103 - HD2 ARG+ 54 26.73 +/- 1.16 0.000% * 0.3562% (1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HD2 ARG+ 54 28.53 +/- 1.77 0.000% * 0.3305% (0.92 0.02 0.02) = 0.000% Distance limit 3.79 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 (0.03) kept Peak 555 (3.33, 4.45, 60.13 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 3.1, residual support = 14.3: * O T QB PHE 55 - HA PHE 55 2.48 +/- 0.15 99.079% * 97.0974% (1.00 3.10 14.27) = 99.996% kept HD2 ARG+ 54 - HA PHE 55 5.76 +/- 0.54 0.759% * 0.3798% (0.61 0.02 3.02) = 0.003% HB3 CYS 53 - HA PHE 55 7.95 +/- 0.40 0.098% * 0.4547% (0.73 0.02 0.02) = 0.000% HB2 PHE 59 - HA PHE 55 9.97 +/- 0.65 0.029% * 0.4901% (0.78 0.02 0.02) = 0.000% HD3 PRO 93 - HA PHE 55 12.80 +/- 0.76 0.006% * 0.5986% (0.96 0.02 0.02) = 0.000% HB2 PHE 59 - HA VAL 42 10.83 +/- 0.31 0.015% * 0.0566% (0.09 0.02 0.02) = 0.000% HD3 PRO 68 - HA VAL 42 11.80 +/- 0.72 0.010% * 0.0709% (0.11 0.02 0.02) = 0.000% HD3 PRO 68 - HA PHE 55 21.62 +/- 0.78 0.000% * 0.6138% (0.98 0.02 0.02) = 0.000% HB3 CYS 53 - HA VAL 42 15.52 +/- 0.51 0.002% * 0.0526% (0.08 0.02 0.02) = 0.000% T QB PHE 55 - HA VAL 42 16.78 +/- 0.54 0.001% * 0.0724% (0.12 0.02 0.02) = 0.000% HD3 PRO 93 - HA VAL 42 16.89 +/- 0.16 0.001% * 0.0692% (0.11 0.02 0.02) = 0.000% HD2 ARG+ 54 - HA VAL 42 21.00 +/- 1.48 0.000% * 0.0439% (0.07 0.02 0.02) = 0.000% Distance limit 3.01 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 = 3.1, residual support = 14.3: * O T HA PHE 55 - QB PHE 55 2.48 +/- 0.15 96.011% * 98.7979% (1.00 3.10 14.27) = 99.981% kept HA ALA 110 - QB PHE 55 5.05 +/- 1.13 3.987% * 0.4627% (0.73 0.02 0.38) = 0.019% HA GLN 90 - QB PHE 55 17.41 +/- 0.75 0.001% * 0.5623% (0.88 0.02 0.02) = 0.000% T HA VAL 42 - QB PHE 55 16.78 +/- 0.54 0.001% * 0.1772% (0.28 0.02 0.02) = 0.000% Distance limit 3.34 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): 11 chemical-shift based assignments, quality = 1.0, support = 3.89, residual support = 85.9: * O T HB ILE 56 - HA ILE 56 2.62 +/- 0.10 98.932% * 97.8825% (1.00 3.89 85.88) = 99.999% kept HB3 PRO 58 - HA ILE 56 5.80 +/- 0.17 0.858% * 0.0997% (0.20 0.02 0.02) = 0.001% HG2 ARG+ 54 - HA ILE 56 7.72 +/- 0.67 0.192% * 0.0682% (0.14 0.02 0.02) = 0.000% QB LYS+ 106 - HA ILE 56 12.93 +/- 0.71 0.008% * 0.2751% (0.55 0.02 0.02) = 0.000% HB2 MET 92 - HA ILE 56 13.94 +/- 1.38 0.006% * 0.2164% (0.43 0.02 0.02) = 0.000% HB3 ASP- 105 - HA ILE 56 15.74 +/- 0.69 0.002% * 0.0829% (0.16 0.02 0.02) = 0.000% QB LYS+ 81 - HA ILE 56 19.63 +/- 0.71 0.001% * 0.2452% (0.49 0.02 0.02) = 0.000% HB3 GLN 90 - HA ILE 56 20.45 +/- 0.66 0.000% * 0.1891% (0.38 0.02 0.02) = 0.000% HB3 GLN 30 - HA ILE 56 22.64 +/- 0.44 0.000% * 0.3360% (0.67 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ILE 56 27.04 +/- 0.78 0.000% * 0.4650% (0.92 0.02 0.02) = 0.000% QB LYS+ 33 - HA ILE 56 24.05 +/- 0.52 0.000% * 0.1401% (0.28 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 560 (1.27, 4.38, 60.23 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.52, residual support = 85.9: * O QG2 ILE 56 - HA ILE 56 3.15 +/- 0.06 99.978% * 98.6421% (1.00 4.52 85.88) = 100.000% kept QB ALA 91 - HA ILE 56 14.08 +/- 0.65 0.013% * 0.2123% (0.49 0.02 0.02) = 0.000% QB ALA 34 - HA ILE 56 19.09 +/- 0.45 0.002% * 0.3848% (0.88 0.02 0.02) = 0.000% QG2 THR 23 - HA ILE 56 16.83 +/- 0.34 0.004% * 0.1637% (0.38 0.02 0.02) = 0.000% QG2 THR 39 - HA ILE 56 18.64 +/- 0.47 0.002% * 0.2123% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ILE 56 29.07 +/- 0.62 0.000% * 0.3848% (0.88 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 561 (1.72, 4.38, 60.23 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.72, residual support = 85.9: * O T QG1 ILE 56 - HA ILE 56 2.24 +/- 0.09 99.998% * 99.0600% (1.00 3.72 85.88) = 100.000% kept T QD LYS+ 106 - HA ILE 56 14.79 +/- 0.96 0.001% * 0.1054% (0.20 0.02 0.02) = 0.000% HB ILE 89 - HA ILE 56 17.14 +/- 0.49 0.001% * 0.1999% (0.38 0.02 0.02) = 0.000% T HB3 LYS+ 99 - HA ILE 56 20.83 +/- 0.92 0.000% * 0.5092% (0.96 0.02 0.02) = 0.000% T QD LYS+ 99 - HA ILE 56 19.33 +/- 0.73 0.000% * 0.1256% (0.24 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 563 (4.38, 1.88, 41.57 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.89, residual support = 85.9: * O T HA ILE 56 - HB ILE 56 2.62 +/- 0.10 99.952% * 98.3081% (1.00 3.89 85.88) = 100.000% kept HA ASP- 113 - HB ILE 56 9.49 +/- 0.60 0.047% * 0.1899% (0.38 0.02 0.02) = 0.000% HA LEU 123 - HB ILE 56 20.15 +/- 0.46 0.000% * 0.4837% (0.96 0.02 0.02) = 0.000% HA LYS+ 99 - HB ILE 56 22.08 +/- 0.31 0.000% * 0.4465% (0.88 0.02 0.02) = 0.000% HA ASN 35 - HB ILE 56 27.44 +/- 0.58 0.000% * 0.5034% (1.00 0.02 0.02) = 0.000% HA LEU 40 - HB ILE 56 21.31 +/- 0.49 0.000% * 0.0685% (0.14 0.02 0.02) = 0.000% Distance limit 3.49 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): 6 chemical-shift based assignments, quality = 1.0, support = 4.77, residual support = 85.9: * O T QG2 ILE 56 - HB ILE 56 2.12 +/- 0.01 99.997% * 98.7112% (1.00 4.77 85.88) = 100.000% kept QB ALA 91 - HB ILE 56 12.99 +/- 0.96 0.002% * 0.2015% (0.49 0.02 0.02) = 0.000% QB ALA 34 - HB ILE 56 20.06 +/- 0.38 0.000% * 0.3653% (0.88 0.02 0.02) = 0.000% QG2 THR 23 - HB ILE 56 17.59 +/- 0.34 0.000% * 0.1553% (0.38 0.02 0.02) = 0.000% QG2 THR 39 - HB ILE 56 19.96 +/- 0.38 0.000% * 0.2015% (0.49 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HB ILE 56 30.19 +/- 0.50 0.000% * 0.3653% (0.88 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 566 (1.72, 1.88, 41.57 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.18, residual support = 85.9: * O T QG1 ILE 56 - HB ILE 56 2.50 +/- 0.05 99.995% * 99.1622% (1.00 4.18 85.88) = 100.000% kept T QD LYS+ 106 - HB ILE 56 14.08 +/- 0.88 0.003% * 0.0939% (0.20 0.02 0.02) = 0.000% HB ILE 89 - HB ILE 56 16.55 +/- 0.57 0.001% * 0.1782% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB ILE 56 21.55 +/- 0.80 0.000% * 0.4538% (0.96 0.02 0.02) = 0.000% T QD LYS+ 99 - HB ILE 56 20.23 +/- 0.67 0.000% * 0.1119% (0.24 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 569 (1.88, 1.27, 17.92 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 4.77, residual support = 85.9: * O T HB ILE 56 - QG2 ILE 56 2.12 +/- 0.01 99.805% * 98.2679% (1.00 4.77 85.88) = 100.000% kept HB2 MET 92 - QG2 ILE 56 8.66 +/- 1.21 0.038% * 0.1770% (0.43 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 ILE 56 7.04 +/- 0.62 0.086% * 0.0558% (0.14 0.02 0.02) = 0.000% HB3 PRO 58 - QG2 ILE 56 7.53 +/- 0.15 0.050% * 0.0815% (0.20 0.02 0.02) = 0.000% QB LYS+ 106 - QG2 ILE 56 9.22 +/- 0.59 0.016% * 0.2250% (0.55 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 ILE 56 14.52 +/- 0.59 0.001% * 0.2006% (0.49 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 ILE 56 14.26 +/- 0.55 0.001% * 0.1546% (0.38 0.02 0.02) = 0.000% HB3 ASP- 105 - QG2 ILE 56 12.64 +/- 0.62 0.002% * 0.0678% (0.16 0.02 0.02) = 0.000% HB3 GLN 30 - QG2 ILE 56 18.45 +/- 0.48 0.000% * 0.2748% (0.67 0.02 0.02) = 0.000% T HB3 LYS+ 38 - QG2 ILE 56 22.71 +/- 0.75 0.000% * 0.3804% (0.92 0.02 0.02) = 0.000% QB LYS+ 33 - QG2 ILE 56 19.91 +/- 0.52 0.000% * 0.1146% (0.28 0.02 0.02) = 0.000% Distance limit 2.97 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): 5 chemical-shift based assignments, quality = 1.0, support = 4.59, residual support = 85.9: * O T QG1 ILE 56 - QG2 ILE 56 2.08 +/- 0.05 99.991% * 99.2361% (1.00 4.59 85.88) = 100.000% kept HB ILE 89 - QG2 ILE 56 11.86 +/- 0.48 0.003% * 0.1624% (0.38 0.02 0.02) = 0.000% QD LYS+ 106 - QG2 ILE 56 10.85 +/- 0.70 0.005% * 0.0857% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 99 - QG2 ILE 56 17.01 +/- 0.70 0.000% * 0.4138% (0.96 0.02 0.02) = 0.000% QD LYS+ 99 - QG2 ILE 56 16.15 +/- 0.66 0.000% * 0.1020% (0.24 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 573 (4.38, 1.72, 31.79 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.72, residual support = 85.9: * O T HA ILE 56 - QG1 ILE 56 2.24 +/- 0.09 99.928% * 98.2338% (1.00 3.72 85.88) = 100.000% kept HA ASP- 113 - QG1 ILE 56 7.58 +/- 0.46 0.070% * 0.1982% (0.38 0.02 0.02) = 0.000% HA LEU 123 - QG1 ILE 56 15.73 +/- 0.36 0.001% * 0.5049% (0.96 0.02 0.02) = 0.000% T HA LYS+ 99 - QG1 ILE 56 17.44 +/- 0.36 0.000% * 0.4661% (0.88 0.02 0.02) = 0.000% HA ASN 35 - QG1 ILE 56 22.27 +/- 0.55 0.000% * 0.5255% (1.00 0.02 0.02) = 0.000% HA LEU 40 - QG1 ILE 56 16.72 +/- 0.47 0.001% * 0.0715% (0.14 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 574 (1.88, 1.72, 31.79 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 4.18, residual support = 85.9: * O T HB ILE 56 - QG1 ILE 56 2.50 +/- 0.05 99.555% * 98.0274% (1.00 4.18 85.88) = 100.000% kept HB3 PRO 58 - QG1 ILE 56 6.67 +/- 0.45 0.318% * 0.0929% (0.20 0.02 0.02) = 0.000% T QB LYS+ 106 - QG1 ILE 56 9.38 +/- 0.65 0.040% * 0.2563% (0.55 0.02 0.02) = 0.000% HB2 MET 92 - QG1 ILE 56 11.03 +/- 1.32 0.021% * 0.2016% (0.43 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG1 ILE 56 8.87 +/- 0.63 0.055% * 0.0635% (0.14 0.02 0.02) = 0.000% HB3 ASP- 105 - QG1 ILE 56 12.06 +/- 0.54 0.008% * 0.0772% (0.16 0.02 0.02) = 0.000% QB LYS+ 81 - QG1 ILE 56 16.83 +/- 0.64 0.001% * 0.2284% (0.49 0.02 0.02) = 0.000% HB3 GLN 90 - QG1 ILE 56 16.87 +/- 0.68 0.001% * 0.1761% (0.38 0.02 0.02) = 0.000% HB3 GLN 30 - QG1 ILE 56 19.47 +/- 0.56 0.000% * 0.3130% (0.67 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG1 ILE 56 22.89 +/- 0.62 0.000% * 0.4332% (0.92 0.02 0.02) = 0.000% QB LYS+ 33 - QG1 ILE 56 20.74 +/- 0.51 0.000% * 0.1305% (0.28 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 575 (1.27, 1.72, 31.79 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.59, residual support = 85.9: * O T QG2 ILE 56 - QG1 ILE 56 2.08 +/- 0.05 99.994% * 98.6601% (1.00 4.59 85.88) = 100.000% kept QB ALA 91 - QG1 ILE 56 11.57 +/- 1.03 0.004% * 0.2094% (0.49 0.02 0.02) = 0.000% QB ALA 34 - QG1 ILE 56 16.11 +/- 0.39 0.000% * 0.3797% (0.88 0.02 0.02) = 0.000% QG2 THR 23 - QG1 ILE 56 14.90 +/- 0.45 0.001% * 0.1615% (0.38 0.02 0.02) = 0.000% QG2 THR 39 - QG1 ILE 56 15.99 +/- 0.37 0.000% * 0.2094% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 38 - QG1 ILE 56 24.62 +/- 0.48 0.000% * 0.3797% (0.88 0.02 0.02) = 0.000% Distance limit 3.38 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): 7 chemical-shift based assignments, quality = 0.882, support = 6.7, residual support = 133.5: * O T HA PRO 58 - HD2 PRO 58 3.79 +/- 0.00 98.896% * 98.9057% (0.88 6.70 133.52) = 99.999% kept HA THR 46 - HD2 PRO 58 8.21 +/- 0.58 1.049% * 0.0958% (0.29 0.02 0.02) = 0.001% HA GLN 17 - HD2 PRO 58 13.89 +/- 0.65 0.043% * 0.0696% (0.21 0.02 0.02) = 0.000% HA GLU- 15 - HD2 PRO 58 19.64 +/- 0.74 0.005% * 0.2936% (0.88 0.02 0.02) = 0.000% HA LEU 40 - HD2 PRO 58 19.92 +/- 0.30 0.005% * 0.2723% (0.81 0.02 0.02) = 0.000% HA SER 13 - HD2 PRO 58 24.70 +/- 1.20 0.001% * 0.2936% (0.88 0.02 0.02) = 0.000% HA SER 37 - HD2 PRO 58 28.34 +/- 0.35 0.001% * 0.0696% (0.21 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 584 (2.35, 3.81, 50.93 ppm): 4 chemical-shift based assignments, quality = 0.882, support = 6.76, residual support = 133.5: * O T HB2 PRO 58 - HD2 PRO 58 3.53 +/- 0.00 99.780% * 99.7257% (0.88 6.76 133.52) = 100.000% kept HB2 GLN 116 - HD2 PRO 58 10.10 +/- 0.78 0.205% * 0.0821% (0.25 0.02 0.02) = 0.000% HB3 PHE 97 - HD2 PRO 58 15.57 +/- 0.27 0.014% * 0.1437% (0.43 0.02 0.02) = 0.000% T HB2 GLU- 100 - HD2 PRO 58 25.95 +/- 0.45 0.001% * 0.0486% (0.15 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 585 (1.89, 3.81, 50.93 ppm): 5 chemical-shift based assignments, quality = 0.588, support = 0.02, residual support = 105.4: * O T HB3 PRO 58 - HD2 PRO 58 4.12 +/- 0.00 78.961% * 16.1122% (0.59 0.02 133.52) = 78.946% kept HB ILE 56 - HD2 PRO 58 5.17 +/- 0.24 20.991% * 16.1122% (0.59 0.02 0.02) = 20.987% kept HB2 MET 92 - HD2 PRO 58 14.83 +/- 1.12 0.043% * 22.2998% (0.81 0.02 0.02) = 0.059% HB3 GLN 30 - HD2 PRO 58 21.39 +/- 0.39 0.004% * 24.1571% (0.88 0.02 0.02) = 0.006% HB3 LYS+ 38 - HD2 PRO 58 26.73 +/- 0.53 0.001% * 21.3186% (0.78 0.02 0.02) = 0.001% Distance limit 3.73 A violated in 0 structures by 0.23 A, kept. Peak 586 (2.08, 3.81, 50.93 ppm): 4 chemical-shift based assignments, quality = 0.882, support = 6.62, residual support = 133.5: * O T HG2 PRO 58 - HD2 PRO 58 2.91 +/- 0.00 99.950% * 99.1202% (0.88 6.62 133.52) = 100.000% kept T HG3 PRO 52 - HD2 PRO 58 10.48 +/- 0.67 0.049% * 0.2996% (0.88 0.02 0.02) = 0.000% HB2 GLU- 14 - HD2 PRO 58 20.91 +/- 1.83 0.001% * 0.2937% (0.87 0.02 0.02) = 0.000% HG2 MET 11 - HD2 PRO 58 28.63 +/- 3.71 0.000% * 0.2865% (0.84 0.02 0.02) = 0.000% Distance limit 3.45 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 (0.78) 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): 4 chemical-shift based assignments, quality = 1.0, support = 5.16, residual support = 133.5: * O T HB2 PRO 58 - HA PRO 58 2.30 +/- 0.00 99.981% * 99.6408% (1.00 5.16 133.52) = 100.000% kept HB2 GLN 116 - HA PRO 58 9.87 +/- 0.57 0.017% * 0.1075% (0.28 0.02 0.02) = 0.000% HB3 PHE 97 - HA PRO 58 14.56 +/- 0.43 0.002% * 0.1882% (0.49 0.02 0.02) = 0.000% HB2 GLU- 100 - HA PRO 58 24.29 +/- 0.53 0.000% * 0.0636% (0.16 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 590 (1.89, 4.41, 66.06 ppm): 5 chemical-shift based assignments, quality = 0.667, support = 5.98, residual support = 133.5: * O T HB3 PRO 58 - HA PRO 58 2.73 +/- 0.00 99.891% * 98.2882% (0.67 5.98 133.52) = 100.000% kept HB ILE 56 - HA PRO 58 8.56 +/- 0.17 0.106% * 0.3288% (0.67 0.02 0.02) = 0.000% HB2 MET 92 - HA PRO 58 17.17 +/- 0.90 0.002% * 0.4550% (0.92 0.02 0.02) = 0.000% HB3 GLN 30 - HA PRO 58 19.06 +/- 0.48 0.001% * 0.4929% (1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA PRO 58 24.26 +/- 0.52 0.000% * 0.4350% (0.88 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 591 (2.08, 4.41, 66.06 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 133.5: * O T HG2 PRO 58 - HA PRO 58 3.97 +/- 0.00 99.919% * 99.0274% (1.00 5.98 133.52) = 100.000% kept T HG3 PRO 52 - HA PRO 58 13.86 +/- 0.69 0.058% * 0.3312% (1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HA PRO 58 17.19 +/- 1.81 0.019% * 0.3247% (0.98 0.02 0.02) = 0.000% HG2 MET 11 - HA PRO 58 25.05 +/- 3.55 0.004% * 0.3167% (0.96 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 592 (3.81, 4.41, 66.06 ppm): 3 chemical-shift based assignments, quality = 0.882, support = 6.7, residual support = 133.5: * O T HD2 PRO 58 - HA PRO 58 3.79 +/- 0.00 99.994% * 99.3498% (0.88 6.70 133.52) = 100.000% kept HA VAL 83 - HA PRO 58 20.15 +/- 0.68 0.005% * 0.3210% (0.96 0.02 0.02) = 0.000% T HA GLU- 100 - HA PRO 58 23.32 +/- 0.59 0.002% * 0.3292% (0.98 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 593 (4.41, 2.35, 31.07 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.16, residual support = 133.5: * O T HA PRO 58 - HB2 PRO 58 2.30 +/- 0.00 99.982% * 98.5814% (1.00 5.16 133.52) = 100.000% kept HA THR 46 - HB2 PRO 58 10.93 +/- 0.77 0.010% * 0.1242% (0.32 0.02 0.02) = 0.000% HA GLN 17 - HB2 PRO 58 11.52 +/- 0.68 0.007% * 0.0902% (0.24 0.02 0.02) = 0.000% HA GLU- 15 - HB2 PRO 58 17.23 +/- 0.83 0.001% * 0.3805% (1.00 0.02 0.02) = 0.000% HA LEU 40 - HB2 PRO 58 19.97 +/- 0.30 0.000% * 0.3530% (0.92 0.02 0.02) = 0.000% HA SER 13 - HB2 PRO 58 21.86 +/- 1.25 0.000% * 0.3805% (1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 PRO 58 27.72 +/- 0.40 0.000% * 0.0902% (0.24 0.02 0.02) = 0.000% Distance limit 3.22 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): 5 chemical-shift based assignments, quality = 0.667, support = 4.21, residual support = 133.5: * O T HB3 PRO 58 - HB2 PRO 58 1.75 +/- 0.00 99.992% * 97.5889% (0.67 4.21 133.52) = 100.000% kept HB ILE 56 - HB2 PRO 58 8.43 +/- 0.26 0.008% * 0.4631% (0.67 0.02 0.02) = 0.000% HB2 MET 92 - HB2 PRO 58 18.07 +/- 1.04 0.000% * 0.6409% (0.92 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 PRO 58 21.26 +/- 0.52 0.000% * 0.6943% (1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 PRO 58 26.37 +/- 0.54 0.000% * 0.6127% (0.88 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.00 A, kept. Peak 596 (2.08, 2.35, 31.07 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.21, residual support = 133.5: * O T HG2 PRO 58 - HB2 PRO 58 2.96 +/- 0.00 99.986% * 98.6258% (1.00 4.21 133.52) = 100.000% kept T HG3 PRO 52 - HB2 PRO 58 13.57 +/- 0.60 0.011% * 0.4680% (1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HB2 PRO 58 18.06 +/- 1.74 0.002% * 0.4588% (0.98 0.02 0.02) = 0.000% HG2 MET 11 - HB2 PRO 58 25.81 +/- 3.62 0.001% * 0.4474% (0.96 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 597 (3.81, 2.35, 31.07 ppm): 3 chemical-shift based assignments, quality = 0.882, support = 6.76, residual support = 133.5: * O T HD2 PRO 58 - HB2 PRO 58 3.53 +/- 0.00 99.998% * 99.3547% (0.88 6.76 133.52) = 100.000% kept HA VAL 83 - HB2 PRO 58 22.19 +/- 0.67 0.002% * 0.3186% (0.96 0.02 0.02) = 0.000% T HA GLU- 100 - HB2 PRO 58 25.57 +/- 0.58 0.001% * 0.3267% (0.98 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 598 (4.41, 1.89, 31.07 ppm): 7 chemical-shift based assignments, quality = 0.667, support = 5.98, residual support = 133.5: * O T HA PRO 58 - HB3 PRO 58 2.73 +/- 0.00 99.959% * 98.7744% (0.67 5.98 133.52) = 100.000% kept HA THR 46 - HB3 PRO 58 11.82 +/- 0.66 0.016% * 0.1073% (0.22 0.02 0.02) = 0.000% HA GLN 17 - HB3 PRO 58 11.31 +/- 0.62 0.021% * 0.0779% (0.16 0.02 0.02) = 0.000% HA GLU- 15 - HB3 PRO 58 17.06 +/- 0.76 0.002% * 0.3288% (0.66 0.02 0.02) = 0.000% HA LEU 40 - HB3 PRO 58 19.37 +/- 0.29 0.001% * 0.3050% (0.62 0.02 0.02) = 0.000% HA SER 13 - HB3 PRO 58 21.71 +/- 1.14 0.000% * 0.3288% (0.66 0.02 0.02) = 0.000% HA SER 37 - HB3 PRO 58 27.25 +/- 0.41 0.000% * 0.0779% (0.16 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 599 (2.35, 1.89, 31.07 ppm): 4 chemical-shift based assignments, quality = 0.667, support = 4.21, residual support = 133.5: * O T HB2 PRO 58 - HB3 PRO 58 1.75 +/- 0.00 99.993% * 99.5610% (0.67 4.21 133.52) = 100.000% kept HB2 GLN 116 - HB3 PRO 58 8.77 +/- 0.67 0.007% * 0.1314% (0.19 0.02 0.02) = 0.000% HB3 PHE 97 - HB3 PRO 58 15.95 +/- 0.32 0.000% * 0.2300% (0.32 0.02 0.02) = 0.000% HB2 GLU- 100 - HB3 PRO 58 25.91 +/- 0.49 0.000% * 0.0777% (0.11 0.02 0.02) = 0.000% Distance limit 2.67 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 (0.44) kept Peak 601 (2.08, 1.89, 31.07 ppm): 4 chemical-shift based assignments, quality = 0.667, support = 4.0, residual support = 133.5: * O T HG2 PRO 58 - HB3 PRO 58 2.31 +/- 0.00 99.998% * 98.5531% (0.67 4.00 133.52) = 100.000% kept T HG3 PRO 52 - HB3 PRO 58 14.45 +/- 0.61 0.002% * 0.4928% (0.67 0.02 0.02) = 0.000% T HB2 GLU- 14 - HB3 PRO 58 17.99 +/- 1.68 0.001% * 0.4830% (0.65 0.02 0.02) = 0.000% T HG2 MET 11 - HB3 PRO 58 25.90 +/- 3.36 0.000% * 0.4711% (0.64 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 602 (3.81, 1.89, 31.07 ppm): 3 chemical-shift based assignments, quality = 0.589, support = 6.62, residual support = 133.5: * O T HD2 PRO 58 - HB3 PRO 58 4.12 +/- 0.00 99.994% * 99.3411% (0.59 6.62 133.52) = 100.000% kept HA VAL 83 - HB3 PRO 58 22.66 +/- 0.69 0.004% * 0.3253% (0.64 0.02 0.02) = 0.000% HA GLU- 100 - HB3 PRO 58 25.13 +/- 0.51 0.002% * 0.3336% (0.65 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.01 A, kept. Peak 603 (4.41, 2.08, 28.60 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 133.5: * O T HA PRO 58 - HG2 PRO 58 3.97 +/- 0.00 97.658% * 97.5457% (1.00 5.98 133.52) = 99.998% kept HA THR 46 - HG3 PRO 52 7.93 +/- 0.96 1.967% * 0.0858% (0.26 0.02 0.02) = 0.002% HA THR 46 - HG2 PRO 58 10.99 +/- 0.52 0.227% * 0.1059% (0.32 0.02 0.02) = 0.000% T HA PRO 58 - HG3 PRO 52 13.86 +/- 0.69 0.057% * 0.2642% (0.81 0.02 0.02) = 0.000% HA GLN 17 - HG2 PRO 58 13.39 +/- 0.60 0.070% * 0.0769% (0.24 0.02 0.02) = 0.000% HA GLU- 15 - HG2 PRO 58 19.18 +/- 0.71 0.008% * 0.3247% (1.00 0.02 0.02) = 0.000% HA LEU 40 - HG2 PRO 58 20.17 +/- 0.32 0.006% * 0.3012% (0.92 0.02 0.02) = 0.000% HA SER 13 - HG2 PRO 58 23.95 +/- 1.12 0.002% * 0.3247% (1.00 0.02 0.02) = 0.000% HA LEU 40 - HG3 PRO 52 26.47 +/- 1.14 0.001% * 0.2438% (0.75 0.02 0.02) = 0.000% HA GLU- 15 - HG3 PRO 52 28.74 +/- 0.71 0.001% * 0.2628% (0.81 0.02 0.02) = 0.000% HA GLN 17 - HG3 PRO 52 23.32 +/- 0.76 0.002% * 0.0623% (0.19 0.02 0.02) = 0.000% HA SER 13 - HG3 PRO 52 33.91 +/- 1.60 0.000% * 0.2628% (0.81 0.02 0.02) = 0.000% HA SER 37 - HG2 PRO 58 28.50 +/- 0.39 0.001% * 0.0769% (0.24 0.02 0.02) = 0.000% HA SER 37 - HG3 PRO 52 35.22 +/- 1.03 0.000% * 0.0623% (0.19 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.02 A, kept. Peak 604 (2.35, 2.08, 28.60 ppm): 8 chemical-shift based assignments, quality = 0.999, support = 0.02, residual support = 133.4: * O T HB2 PRO 58 - HG2 PRO 58 2.96 +/- 0.00 99.739% * 28.6439% (1.00 0.02 133.52) = 99.921% kept HB2 GLN 116 - HG2 PRO 58 8.30 +/- 0.80 0.243% * 7.9641% (0.28 0.02 0.02) = 0.068% T HB2 PRO 58 - HG3 PRO 52 13.57 +/- 0.60 0.011% * 23.1893% (0.81 0.02 0.02) = 0.009% HB3 PHE 97 - HG2 PRO 58 16.02 +/- 0.25 0.004% * 13.9425% (0.49 0.02 0.02) = 0.002% HB2 GLN 116 - HG3 PRO 52 18.23 +/- 1.49 0.002% * 6.4475% (0.23 0.02 0.02) = 0.000% HB3 PHE 97 - HG3 PRO 52 20.98 +/- 1.22 0.001% * 11.2874% (0.39 0.02 0.02) = 0.000% HB2 GLU- 100 - HG2 PRO 58 26.41 +/- 0.47 0.000% * 4.7112% (0.16 0.02 0.02) = 0.000% HB2 GLU- 100 - HG3 PRO 52 31.01 +/- 1.26 0.000% * 3.8140% (0.13 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 20 structures by 0.40 A, eliminated. Peak unassigned. Peak 605 (1.89, 2.08, 28.60 ppm): 10 chemical-shift based assignments, quality = 0.667, support = 4.0, residual support = 133.5: * O T HB3 PRO 58 - HG2 PRO 58 2.31 +/- 0.00 99.623% * 95.1334% (0.67 4.00 133.52) = 99.998% kept HB ILE 56 - HG2 PRO 58 6.26 +/- 0.27 0.258% * 0.4757% (0.67 0.02 0.02) = 0.001% HB2 MET 92 - HG3 PRO 52 9.52 +/- 1.87 0.050% * 0.5330% (0.75 0.02 0.02) = 0.000% HB ILE 56 - HG3 PRO 52 8.31 +/- 1.09 0.066% * 0.3851% (0.54 0.02 0.02) = 0.000% T HB3 PRO 58 - HG3 PRO 52 14.45 +/- 0.61 0.002% * 0.3851% (0.54 0.02 0.02) = 0.000% HB2 MET 92 - HG2 PRO 58 17.26 +/- 1.18 0.001% * 0.6583% (0.92 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 PRO 58 22.57 +/- 0.41 0.000% * 0.7132% (1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 PRO 58 26.69 +/- 0.60 0.000% * 0.6294% (0.88 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 PRO 52 26.51 +/- 1.01 0.000% * 0.5774% (0.81 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 PRO 52 33.63 +/- 1.06 0.000% * 0.5095% (0.71 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.00 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): 6 chemical-shift based assignments, quality = 0.882, support = 6.62, residual support = 133.5: * O T HD2 PRO 58 - HG2 PRO 58 2.91 +/- 0.00 99.949% * 98.5756% (0.88 6.62 133.52) = 100.000% kept T HD2 PRO 58 - HG3 PRO 52 10.48 +/- 0.67 0.049% * 0.2413% (0.71 0.02 0.02) = 0.000% HA VAL 83 - HG3 PRO 52 21.57 +/- 1.26 0.001% * 0.2613% (0.77 0.02 0.02) = 0.000% HA VAL 83 - HG2 PRO 58 22.76 +/- 0.70 0.000% * 0.3228% (0.96 0.02 0.02) = 0.000% HA GLU- 100 - HG2 PRO 58 25.77 +/- 0.39 0.000% * 0.3310% (0.98 0.02 0.02) = 0.000% HA GLU- 100 - HG3 PRO 52 30.24 +/- 1.00 0.000% * 0.2680% (0.79 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 608 (4.35, 4.35, 60.90 ppm): 1 diagonal assignment: * HA PHE 59 - HA PHE 59 (1.00) kept Peak 609 (3.32, 4.35, 60.90 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 47.3: * O T HB2 PHE 59 - HA PHE 59 2.34 +/- 0.02 99.963% * 98.4385% (1.00 3.30 47.28) = 100.000% kept QB PHE 55 - HA PHE 59 10.03 +/- 0.55 0.017% * 0.4671% (0.78 0.02 0.02) = 0.000% HD3 PRO 68 - HA PHE 59 11.81 +/- 0.42 0.006% * 0.3980% (0.67 0.02 0.02) = 0.000% HB3 CYS 53 - HA PHE 59 11.55 +/- 0.61 0.007% * 0.1937% (0.32 0.02 0.02) = 0.000% HD2 ARG+ 54 - HA PHE 59 13.07 +/- 1.69 0.006% * 0.1407% (0.24 0.02 0.02) = 0.000% HD3 PRO 93 - HA PHE 59 16.62 +/- 0.53 0.001% * 0.3620% (0.61 0.02 0.02) = 0.000% Distance limit 3.44 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 = 3.99, residual support = 47.3: * O T HB3 PHE 59 - HA PHE 59 2.77 +/- 0.04 99.999% * 99.9176% (1.00 3.99 47.28) = 100.000% kept HB3 TRP 49 - HA PHE 59 19.48 +/- 0.56 0.001% * 0.0824% (0.16 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 611 (4.35, 3.32, 39.73 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 47.3: * O T HA PHE 59 - HB2 PHE 59 2.34 +/- 0.02 99.832% * 99.6055% (1.00 3.30 47.28) = 100.000% kept HA ASP- 113 - HB2 PHE 59 6.82 +/- 0.24 0.168% * 0.1679% (0.28 0.02 0.02) = 0.000% HA TRP 87 - HB2 PHE 59 20.42 +/- 0.37 0.000% * 0.2266% (0.38 0.02 0.02) = 0.000% Distance limit 3.41 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 = 47.3: * O T HB3 PHE 59 - HB2 PHE 59 1.75 +/- 0.00 100.000% * 99.9045% (1.00 3.44 47.28) = 100.000% kept HB3 TRP 49 - HB2 PHE 59 19.53 +/- 0.51 0.000% * 0.0955% (0.16 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 614 (4.35, 3.16, 39.73 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.99, residual support = 47.3: * O T HA PHE 59 - HB3 PHE 59 2.77 +/- 0.04 99.771% * 99.6733% (1.00 3.99 47.28) = 100.000% kept HA ASP- 113 - HB3 PHE 59 7.67 +/- 0.34 0.228% * 0.1390% (0.28 0.02 0.02) = 0.000% HA TRP 87 - HB3 PHE 59 19.91 +/- 0.39 0.001% * 0.1877% (0.38 0.02 0.02) = 0.000% Distance limit 3.64 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 = 47.3: * O T HB2 PHE 59 - HB3 PHE 59 1.75 +/- 0.00 99.986% * 98.5015% (1.00 3.44 47.28) = 100.000% kept QB PHE 55 - HB3 PHE 59 8.46 +/- 0.60 0.009% * 0.4483% (0.78 0.02 0.02) = 0.000% HB3 CYS 53 - HB3 PHE 59 9.91 +/- 0.46 0.003% * 0.1859% (0.32 0.02 0.02) = 0.000% HD3 PRO 68 - HB3 PHE 59 13.53 +/- 0.50 0.000% * 0.3820% (0.67 0.02 0.02) = 0.000% HD2 ARG+ 54 - HB3 PHE 59 12.25 +/- 1.35 0.001% * 0.1350% (0.24 0.02 0.02) = 0.000% HD3 PRO 93 - HB3 PHE 59 14.14 +/- 0.49 0.000% * 0.3474% (0.61 0.02 0.02) = 0.000% Distance limit 2.75 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 = 69.7: * O T HB2 PHE 60 - HA PHE 60 2.86 +/- 0.17 99.998% * 99.5123% (1.00 4.00 69.69) = 100.000% kept HB2 TRP 87 - HA PHE 60 17.09 +/- 0.37 0.002% * 0.4877% (0.98 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 619 (2.97, 3.92, 62.21 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.12, residual support = 69.7: * O T HB3 PHE 60 - HA PHE 60 2.72 +/- 0.33 99.938% * 99.3648% (1.00 4.12 69.69) = 100.000% kept HB2 PHE 97 - HA PHE 60 10.01 +/- 0.24 0.049% * 0.1138% (0.24 0.02 0.02) = 0.000% QE LYS+ 106 - HA PHE 60 13.75 +/- 0.74 0.007% * 0.4259% (0.88 0.02 0.02) = 0.000% HB3 TRP 27 - HA PHE 60 14.43 +/- 0.33 0.006% * 0.0955% (0.20 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 620 (3.92, 3.40, 40.02 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 69.7: * O T HA PHE 60 - HB2 PHE 60 2.86 +/- 0.17 99.979% * 99.8379% (1.00 4.00 69.69) = 100.000% kept QB SER 117 - HB2 PHE 60 11.82 +/- 0.30 0.021% * 0.1621% (0.32 0.02 0.02) = 0.000% Distance limit 3.93 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): 4 chemical-shift based assignments, quality = 1.0, support = 4.12, residual support = 69.7: * O T HB3 PHE 60 - HB2 PHE 60 1.75 +/- 0.00 99.997% * 99.3648% (1.00 4.12 69.69) = 100.000% kept HB2 PHE 97 - HB2 PHE 60 10.96 +/- 0.55 0.002% * 0.1138% (0.24 0.02 0.02) = 0.000% QE LYS+ 106 - HB2 PHE 60 14.03 +/- 0.62 0.000% * 0.4259% (0.88 0.02 0.02) = 0.000% HB3 TRP 27 - HB2 PHE 60 13.47 +/- 0.28 0.000% * 0.0955% (0.20 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 623 (3.92, 2.97, 40.02 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.12, residual support = 69.7: * O T HA PHE 60 - HB3 PHE 60 2.72 +/- 0.33 99.986% * 99.8426% (1.00 4.12 69.69) = 100.000% kept QB SER 117 - HB3 PHE 60 12.03 +/- 0.85 0.014% * 0.1574% (0.32 0.02 0.02) = 0.000% Distance limit 3.76 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 = 4.12, residual support = 69.7: * O T HB2 PHE 60 - HB3 PHE 60 1.75 +/- 0.00 100.000% * 99.5262% (1.00 4.12 69.69) = 100.000% kept HB2 TRP 87 - HB3 PHE 60 16.32 +/- 1.14 0.000% * 0.4738% (0.98 0.02 0.02) = 0.000% Distance limit 2.85 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): 9 chemical-shift based assignments, quality = 1.0, support = 2.21, residual support = 14.9: * O T QB ALA 61 - HA ALA 61 2.13 +/- 0.01 99.899% * 95.8335% (1.00 2.21 14.91) = 99.999% kept HG12 ILE 19 - HA ALA 61 8.15 +/- 0.62 0.035% * 0.6291% (0.73 0.02 0.02) = 0.000% HB3 LEU 67 - HA ALA 61 8.45 +/- 0.38 0.027% * 0.7997% (0.92 0.02 0.02) = 0.000% QG LYS+ 66 - HA ALA 61 8.56 +/- 0.79 0.030% * 0.5778% (0.67 0.02 0.02) = 0.000% HG LEU 73 - HA ALA 61 10.82 +/- 0.34 0.006% * 0.3251% (0.38 0.02 0.02) = 0.000% T QB ALA 110 - HA ALA 61 14.15 +/- 0.50 0.001% * 0.7236% (0.84 0.02 0.02) = 0.000% HG LEU 80 - HA ALA 61 14.59 +/- 1.18 0.001% * 0.7645% (0.88 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 61 15.90 +/- 0.45 0.001% * 0.1425% (0.16 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ALA 61 23.35 +/- 0.92 0.000% * 0.2042% (0.24 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 628 (3.74, 1.43, 17.92 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.21, residual support = 14.9: * O T HA ALA 61 - QB ALA 61 2.13 +/- 0.01 99.757% * 97.8613% (1.00 2.21 14.91) = 100.000% kept HD3 PRO 58 - QB ALA 61 6.35 +/- 0.28 0.149% * 0.1455% (0.16 0.02 0.02) = 0.000% HD3 PRO 58 - QB ALA 110 7.00 +/- 0.48 0.087% * 0.0974% (0.11 0.02 0.02) = 0.000% HD2 PRO 68 - QB ALA 61 10.95 +/- 0.22 0.006% * 0.7807% (0.88 0.02 0.02) = 0.000% T HA ALA 61 - QB ALA 110 14.15 +/- 0.50 0.001% * 0.5923% (0.67 0.02 0.02) = 0.000% HD2 PRO 68 - QB ALA 110 19.22 +/- 0.35 0.000% * 0.5227% (0.59 0.02 0.02) = 0.000% Distance limit 3.00 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 (0.56) kept Peak 630 (4.22, 4.22, 57.45 ppm): 1 diagonal assignment: * HA ASP- 62 - HA ASP- 62 (1.00) kept Peak 631 (2.65, 4.22, 57.45 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 41.0: * O T HB2 ASP- 62 - HA ASP- 62 2.84 +/- 0.19 99.998% * 99.8150% (1.00 3.00 41.03) = 100.000% kept HB2 PRO 52 - HA ASP- 62 17.10 +/- 0.90 0.002% * 0.1850% (0.28 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 632 (2.45, 4.22, 57.45 ppm): 5 chemical-shift based assignments, quality = 0.956, support = 3.0, residual support = 41.0: * O T HB3 ASP- 62 - HA ASP- 62 2.88 +/- 0.11 99.998% * 98.8456% (0.96 3.00 41.03) = 100.000% kept HG3 MET 96 - HA ASP- 62 18.89 +/- 0.33 0.001% * 0.5005% (0.73 0.02 0.02) = 0.000% HB3 ASP- 86 - HA ASP- 62 25.25 +/- 0.65 0.000% * 0.2587% (0.38 0.02 0.02) = 0.000% HG2 GLU- 36 - HA ASP- 62 26.44 +/- 1.68 0.000% * 0.2587% (0.38 0.02 0.02) = 0.000% HG2 GLU- 29 - HA ASP- 62 27.39 +/- 0.62 0.000% * 0.1364% (0.20 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 633 (4.22, 2.65, 41.28 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 41.0: * O T HA ASP- 62 - HB2 ASP- 62 2.84 +/- 0.19 99.948% * 99.2633% (1.00 3.00 41.03) = 100.000% kept HA SER 117 - HB2 ASP- 62 10.41 +/- 0.78 0.052% * 0.1840% (0.28 0.02 0.02) = 0.000% HB THR 26 - HB2 ASP- 62 22.40 +/- 0.33 0.000% * 0.5527% (0.84 0.02 0.02) = 0.000% Distance limit 3.42 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 = 0.956, support = 3.0, residual support = 41.0: * O T HB3 ASP- 62 - HB2 ASP- 62 1.75 +/- 0.00 100.000% * 98.8456% (0.96 3.00 41.03) = 100.000% kept HG3 MET 96 - HB2 ASP- 62 17.45 +/- 0.58 0.000% * 0.5005% (0.73 0.02 0.02) = 0.000% HB3 ASP- 86 - HB2 ASP- 62 24.68 +/- 0.67 0.000% * 0.2587% (0.38 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 ASP- 62 26.80 +/- 1.51 0.000% * 0.2587% (0.38 0.02 0.02) = 0.000% HG2 GLU- 29 - HB2 ASP- 62 28.14 +/- 0.63 0.000% * 0.1364% (0.20 0.02 0.02) = 0.000% Distance limit 2.44 A violated in 0 structures by 0.00 A, kept. Peak 636 (4.22, 2.45, 41.28 ppm): 3 chemical-shift based assignments, quality = 0.956, support = 3.0, residual support = 41.0: * O T HA ASP- 62 - HB3 ASP- 62 2.88 +/- 0.11 99.963% * 99.2633% (0.96 3.00 41.03) = 100.000% kept HA SER 117 - HB3 ASP- 62 11.01 +/- 0.61 0.036% * 0.1840% (0.27 0.02 0.02) = 0.000% HB THR 26 - HB3 ASP- 62 21.69 +/- 0.29 0.001% * 0.5527% (0.80 0.02 0.02) = 0.000% Distance limit 3.43 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 = 0.956, support = 3.0, residual support = 41.0: * O T HB2 ASP- 62 - HB3 ASP- 62 1.75 +/- 0.00 100.000% * 99.8150% (0.96 3.00 41.03) = 100.000% kept HB2 PRO 52 - HB3 ASP- 62 14.84 +/- 1.10 0.000% * 0.1850% (0.27 0.02 0.02) = 0.000% Distance limit 2.48 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 (0.91) 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): 11 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 234.7: * O T HB2 LEU 63 - HA LEU 63 2.99 +/- 0.02 99.919% * 98.1260% (1.00 6.28 234.71) = 100.000% kept HB3 ASP- 44 - HA LEU 63 11.64 +/- 0.55 0.030% * 0.2987% (0.96 0.02 0.02) = 0.000% QB ALA 124 - HA LEU 63 11.30 +/- 0.45 0.035% * 0.2445% (0.78 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LEU 63 17.02 +/- 0.57 0.003% * 0.2084% (0.67 0.02 0.02) = 0.000% HG LEU 98 - HA LEU 63 16.97 +/- 1.03 0.003% * 0.1895% (0.61 0.02 0.02) = 0.000% HB3 LEU 80 - HA LEU 63 20.10 +/- 0.28 0.001% * 0.2987% (0.96 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA LEU 63 17.01 +/- 0.36 0.003% * 0.0869% (0.28 0.02 0.02) = 0.000% HB3 PRO 93 - HA LEU 63 18.34 +/- 0.52 0.002% * 0.1173% (0.38 0.02 0.02) = 0.000% QB ALA 84 - HA LEU 63 19.02 +/- 0.63 0.002% * 0.1342% (0.43 0.02 0.02) = 0.000% HB2 LEU 31 - HA LEU 63 21.94 +/- 0.44 0.001% * 0.2445% (0.78 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA LEU 63 21.16 +/- 0.56 0.001% * 0.0514% (0.16 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 641 (0.88, 3.50, 57.67 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 234.7: * O T HB3 LEU 63 - HA LEU 63 2.61 +/- 0.05 99.781% * 99.6391% (1.00 5.98 234.71) = 100.000% kept QG1 VAL 70 - HA LEU 63 7.71 +/- 0.51 0.169% * 0.0927% (0.28 0.02 0.02) = 0.000% QG1 VAL 18 - HA LEU 63 9.42 +/- 0.49 0.049% * 0.1432% (0.43 0.02 0.02) = 0.000% QG1 VAL 108 - HA LEU 63 16.80 +/- 0.49 0.001% * 0.1251% (0.38 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 642 (1.06, 3.50, 57.67 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 234.7: * O T HG LEU 63 - HA LEU 63 2.77 +/- 0.63 99.903% * 99.5109% (1.00 5.98 234.71) = 100.000% kept HG3 LYS+ 112 - HA LEU 63 9.89 +/- 0.23 0.096% * 0.1818% (0.55 0.02 0.02) = 0.000% QG2 VAL 24 - HA LEU 63 20.57 +/- 0.70 0.001% * 0.3073% (0.92 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.01 A, kept. Peak 643 (0.58, 3.50, 57.67 ppm): 6 chemical-shift based assignments, quality = 0.714, support = 5.51, residual support = 234.7: * T QD1 LEU 63 - HA LEU 63 3.27 +/- 0.69 28.637% * 78.5623% (1.00 5.62 234.71) = 60.362% kept T QD2 LEU 63 - HA LEU 63 2.66 +/- 0.24 71.285% * 20.7246% (0.28 5.33 234.71) = 39.637% kept QD2 LEU 115 - HA LEU 63 8.78 +/- 0.53 0.069% * 0.1864% (0.67 0.02 0.11) = 0.000% T QD1 LEU 73 - HA LEU 63 13.50 +/- 0.24 0.005% * 0.2795% (1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HA LEU 63 14.41 +/- 0.84 0.003% * 0.0777% (0.28 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 63 16.95 +/- 0.31 0.001% * 0.1695% (0.61 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 644 (0.57, 3.50, 57.67 ppm): 6 chemical-shift based assignments, quality = 0.924, support = 5.36, residual support = 234.7: * T QD2 LEU 63 - HA LEU 63 2.66 +/- 0.24 71.337% * 77.1415% (1.00 5.33 234.71) = 89.471% kept T QD1 LEU 63 - HA LEU 63 3.27 +/- 0.69 28.649% * 22.6059% (0.28 5.62 234.71) = 10.529% kept QG2 VAL 41 - HA LEU 63 13.31 +/- 0.30 0.005% * 0.0939% (0.32 0.02 0.02) = 0.000% T QD1 LEU 73 - HA LEU 63 13.50 +/- 0.24 0.005% * 0.0804% (0.28 0.02 0.02) = 0.000% QD2 LEU 98 - HA LEU 63 14.96 +/- 1.08 0.003% * 0.0391% (0.14 0.02 0.02) = 0.000% QD1 LEU 80 - HA LEU 63 15.52 +/- 0.46 0.002% * 0.0391% (0.14 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 645 (3.50, 1.34, 41.55 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 234.7: * O T HA LEU 63 - HB2 LEU 63 2.99 +/- 0.02 99.999% * 99.8264% (1.00 6.28 234.71) = 100.000% kept HB2 HIS 22 - HB2 LEU 63 22.11 +/- 0.25 0.001% * 0.1736% (0.55 0.02 0.02) = 0.000% Distance limit 3.75 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): 4 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 234.7: * O T HB3 LEU 63 - HB2 LEU 63 1.75 +/- 0.00 99.969% * 99.6582% (1.00 6.31 234.71) = 100.000% kept QG1 VAL 70 - HB2 LEU 63 7.36 +/- 0.54 0.020% * 0.0878% (0.28 0.02 0.02) = 0.000% QG1 VAL 18 - HB2 LEU 63 8.22 +/- 0.66 0.011% * 0.1356% (0.43 0.02 0.02) = 0.000% QG1 VAL 108 - HB2 LEU 63 14.73 +/- 0.49 0.000% * 0.1185% (0.38 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 648 (1.06, 1.34, 41.55 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 234.7: * O T HG LEU 63 - HB2 LEU 63 2.62 +/- 0.22 99.913% * 99.5368% (1.00 6.31 234.71) = 100.000% kept HG3 LYS+ 112 - HB2 LEU 63 8.70 +/- 0.27 0.086% * 0.1722% (0.55 0.02 0.02) = 0.000% QG2 VAL 24 - HB2 LEU 63 18.49 +/- 0.75 0.001% * 0.2910% (0.92 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 649 (0.58, 1.34, 41.55 ppm): 6 chemical-shift based assignments, quality = 0.97, support = 6.15, residual support = 234.7: * O T QD1 LEU 63 - HB2 LEU 63 2.19 +/- 0.35 85.664% * 78.6551% (1.00 6.17 234.71) = 95.821% kept O T QD2 LEU 63 - HB2 LEU 63 3.08 +/- 0.08 14.199% * 20.6939% (0.28 5.83 234.71) = 4.179% kept QD2 LEU 115 - HB2 LEU 63 6.66 +/- 0.59 0.129% * 0.1702% (0.67 0.02 0.11) = 0.000% T QD1 LEU 73 - HB2 LEU 63 11.82 +/- 0.30 0.004% * 0.2552% (1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB2 LEU 63 12.82 +/- 0.80 0.003% * 0.0709% (0.28 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 63 14.85 +/- 0.35 0.001% * 0.1548% (0.61 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 650 (0.57, 1.34, 41.55 ppm): 6 chemical-shift based assignments, quality = 0.539, support = 6.05, residual support = 234.7: O T QD1 LEU 63 - HB2 LEU 63 2.19 +/- 0.35 85.760% * 22.6575% (0.28 6.17 234.71) = 63.920% kept * O T QD2 LEU 63 - HB2 LEU 63 3.08 +/- 0.08 14.224% * 77.1117% (1.00 5.83 234.71) = 36.080% kept QG2 VAL 41 - HB2 LEU 63 11.24 +/- 0.30 0.006% * 0.0858% (0.32 0.02 0.02) = 0.000% T QD1 LEU 73 - HB2 LEU 63 11.82 +/- 0.30 0.004% * 0.0735% (0.28 0.02 0.02) = 0.000% QD2 LEU 98 - HB2 LEU 63 12.72 +/- 1.08 0.004% * 0.0358% (0.14 0.02 0.02) = 0.000% QD1 LEU 80 - HB2 LEU 63 13.37 +/- 0.48 0.002% * 0.0358% (0.14 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 651 (3.50, 0.88, 41.55 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 234.7: * O T HA LEU 63 - HB3 LEU 63 2.61 +/- 0.05 100.000% * 99.8177% (1.00 5.98 234.71) = 100.000% kept HB2 HIS 22 - HB3 LEU 63 22.70 +/- 0.28 0.000% * 0.1823% (0.55 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 652 (1.34, 0.88, 41.55 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 234.7: * O T HB2 LEU 63 - HB3 LEU 63 1.75 +/- 0.00 99.993% * 98.1355% (1.00 6.31 234.71) = 100.000% kept HB3 ASP- 44 - HB3 LEU 63 10.26 +/- 0.64 0.003% * 0.2972% (0.96 0.02 0.02) = 0.000% QB ALA 124 - HB3 LEU 63 10.13 +/- 0.46 0.003% * 0.2433% (0.78 0.02 0.02) = 0.000% HG LEU 98 - HB3 LEU 63 14.50 +/- 1.03 0.000% * 0.1885% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LEU 63 16.83 +/- 0.56 0.000% * 0.2073% (0.67 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 LEU 63 14.57 +/- 0.37 0.000% * 0.0864% (0.28 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LEU 63 18.63 +/- 0.29 0.000% * 0.2972% (0.96 0.02 0.02) = 0.000% QB ALA 84 - HB3 LEU 63 17.55 +/- 0.66 0.000% * 0.1335% (0.43 0.02 0.02) = 0.000% HB3 PRO 93 - HB3 LEU 63 17.40 +/- 0.50 0.000% * 0.1167% (0.38 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 LEU 63 19.76 +/- 0.46 0.000% * 0.2433% (0.78 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 LEU 63 18.93 +/- 0.54 0.000% * 0.0511% (0.16 0.02 0.02) = 0.000% Distance limit 2.78 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): 3 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 234.7: * O T HG LEU 63 - HB3 LEU 63 2.85 +/- 0.15 99.946% * 99.5127% (1.00 6.00 234.71) = 100.000% kept HG3 LYS+ 112 - HB3 LEU 63 10.12 +/- 0.28 0.053% * 0.1811% (0.55 0.02 0.02) = 0.000% QG2 VAL 24 - HB3 LEU 63 19.09 +/- 0.74 0.001% * 0.3062% (0.92 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 655 (0.58, 0.88, 41.55 ppm): 6 chemical-shift based assignments, quality = 0.594, support = 5.68, residual support = 234.7: O T QD2 LEU 63 - HB3 LEU 63 2.14 +/- 0.24 82.988% * 20.6411% (0.28 5.53 234.71) = 56.203% kept * O T QD1 LEU 63 - HB3 LEU 63 2.86 +/- 0.26 16.967% * 78.6742% (1.00 5.86 234.71) = 43.797% kept QD2 LEU 115 - HB3 LEU 63 7.61 +/- 0.59 0.041% * 0.1790% (0.67 0.02 0.11) = 0.000% T QD1 LEU 73 - HB3 LEU 63 12.05 +/- 0.27 0.002% * 0.2684% (1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB3 LEU 63 12.29 +/- 0.83 0.002% * 0.0746% (0.28 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 63 15.58 +/- 0.29 0.001% * 0.1628% (0.61 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 656 (0.57, 0.88, 41.55 ppm): 6 chemical-shift based assignments, quality = 0.959, support = 5.55, residual support = 234.7: * O T QD2 LEU 63 - HB3 LEU 63 2.14 +/- 0.24 83.019% * 77.0530% (1.00 5.53 234.71) = 94.318% kept O T QD1 LEU 63 - HB3 LEU 63 2.86 +/- 0.26 16.973% * 22.7037% (0.28 5.86 234.71) = 5.682% kept QG2 VAL 41 - HB3 LEU 63 11.40 +/- 0.28 0.003% * 0.0904% (0.32 0.02 0.02) = 0.000% T QD1 LEU 73 - HB3 LEU 63 12.05 +/- 0.27 0.002% * 0.0774% (0.28 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 63 12.95 +/- 1.05 0.002% * 0.0377% (0.14 0.02 0.02) = 0.000% QD1 LEU 80 - HB3 LEU 63 14.14 +/- 0.54 0.001% * 0.0377% (0.14 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 657 (3.50, 1.06, 26.21 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 234.7: * O T HA LEU 63 - HG LEU 63 2.77 +/- 0.63 100.000% * 99.8177% (1.00 5.98 234.71) = 100.000% kept HB2 HIS 22 - HG LEU 63 24.52 +/- 0.48 0.000% * 0.1823% (0.55 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 658 (1.34, 1.06, 26.21 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 234.7: * O T HB2 LEU 63 - HG LEU 63 2.62 +/- 0.22 99.946% * 98.1355% (1.00 6.31 234.71) = 100.000% kept HB3 ASP- 44 - HG LEU 63 10.47 +/- 1.03 0.026% * 0.2972% (0.96 0.02 0.02) = 0.000% QB ALA 124 - HG LEU 63 11.50 +/- 0.62 0.016% * 0.2433% (0.78 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG LEU 63 14.65 +/- 0.76 0.004% * 0.2073% (0.67 0.02 0.02) = 0.000% HG LEU 98 - HG LEU 63 15.94 +/- 1.24 0.002% * 0.1885% (0.61 0.02 0.02) = 0.000% HB3 PRO 93 - HG LEU 63 16.66 +/- 0.96 0.002% * 0.1167% (0.38 0.02 0.02) = 0.000% HB3 LEU 80 - HG LEU 63 19.59 +/- 0.84 0.001% * 0.2972% (0.96 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG LEU 63 16.68 +/- 0.85 0.002% * 0.0864% (0.28 0.02 0.02) = 0.000% QB ALA 84 - HG LEU 63 18.07 +/- 0.89 0.001% * 0.1335% (0.43 0.02 0.02) = 0.000% HB2 LEU 31 - HG LEU 63 21.79 +/- 0.79 0.000% * 0.2433% (0.78 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG LEU 63 21.27 +/- 0.87 0.000% * 0.0511% (0.16 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 659 (0.88, 1.06, 26.21 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 234.7: * O T HB3 LEU 63 - HG LEU 63 2.85 +/- 0.15 99.774% * 99.6403% (1.00 6.00 234.71) = 100.000% kept QG1 VAL 70 - HG LEU 63 8.43 +/- 0.61 0.164% * 0.0923% (0.28 0.02 0.02) = 0.000% QG1 VAL 18 - HG LEU 63 10.01 +/- 0.57 0.057% * 0.1427% (0.43 0.02 0.02) = 0.000% QG1 VAL 108 - HG LEU 63 14.78 +/- 0.95 0.005% * 0.1247% (0.38 0.02 0.02) = 0.000% Distance limit 3.36 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): 6 chemical-shift based assignments, quality = 0.852, support = 5.54, residual support = 234.7: * O T QD1 LEU 63 - HG LEU 63 2.10 +/- 0.02 50.625% * 78.5733% (1.00 5.60 234.71) = 79.568% kept O T QD2 LEU 63 - HG LEU 63 2.11 +/- 0.02 49.317% * 20.7110% (0.28 5.31 234.71) = 20.431% kept QD2 LEU 115 - HG LEU 63 6.86 +/- 0.80 0.057% * 0.1871% (0.67 0.02 0.11) = 0.000% T QD1 LEU 73 - HG LEU 63 13.81 +/- 0.58 0.001% * 0.2805% (1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HG LEU 63 13.58 +/- 1.16 0.001% * 0.0780% (0.28 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 63 16.72 +/- 0.78 0.000% * 0.1701% (0.61 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 662 (0.57, 1.06, 26.21 ppm): 6 chemical-shift based assignments, quality = 0.833, support = 5.38, residual support = 234.7: * O T QD2 LEU 63 - HG LEU 63 2.11 +/- 0.02 49.344% * 77.1268% (1.00 5.31 234.71) = 76.861% kept O T QD1 LEU 63 - HG LEU 63 2.10 +/- 0.02 50.653% * 22.6196% (0.28 5.60 234.71) = 23.139% kept QG2 VAL 41 - HG LEU 63 12.99 +/- 0.65 0.001% * 0.0943% (0.32 0.02 0.02) = 0.000% T QD1 LEU 73 - HG LEU 63 13.81 +/- 0.58 0.001% * 0.0807% (0.28 0.02 0.02) = 0.000% QD2 LEU 98 - HG LEU 63 14.24 +/- 1.38 0.001% * 0.0393% (0.14 0.02 0.02) = 0.000% QD1 LEU 80 - HG LEU 63 15.21 +/- 0.60 0.000% * 0.0393% (0.14 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 663 (3.50, 0.58, 26.34 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 234.7: * T HA LEU 63 - QD1 LEU 63 3.27 +/- 0.69 99.257% * 99.1962% (1.00 5.62 234.71) = 99.999% kept HB2 HIS 22 - QD1 LEU 73 8.09 +/- 0.26 0.687% * 0.1927% (0.55 0.02 0.02) = 0.001% T HA LEU 63 - QD1 LEU 73 13.50 +/- 0.24 0.031% * 0.3529% (1.00 0.02 0.02) = 0.000% T HA LEU 63 - QD1 LEU 104 14.41 +/- 0.84 0.019% * 0.0424% (0.12 0.02 0.02) = 0.000% HB2 HIS 22 - QD1 LEU 63 20.31 +/- 0.38 0.003% * 0.1927% (0.55 0.02 0.02) = 0.000% HB2 HIS 22 - QD1 LEU 104 20.45 +/- 0.45 0.002% * 0.0232% (0.07 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 664 (1.34, 0.58, 26.34 ppm): 33 chemical-shift based assignments, quality = 1.0, support = 6.17, residual support = 234.7: * O T HB2 LEU 63 - QD1 LEU 63 2.19 +/- 0.35 93.707% * 95.7039% (1.00 6.17 234.71) = 99.998% kept HB2 LEU 31 - QD1 LEU 73 6.12 +/- 0.41 0.259% * 0.2430% (0.78 0.02 1.29) = 0.001% HG2 LYS+ 99 - QD1 LEU 104 3.84 +/- 0.48 5.367% * 0.0104% (0.03 0.02 12.05) = 0.001% T HB3 LEU 80 - QD1 LEU 73 8.13 +/- 0.40 0.052% * 0.2968% (0.96 0.02 0.02) = 0.000% HB3 ASP- 44 - QD1 LEU 63 7.95 +/- 0.82 0.049% * 0.2968% (0.96 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 73 7.85 +/- 1.01 0.076% * 0.1883% (0.61 0.02 0.02) = 0.000% HB3 ASP- 44 - QD1 LEU 73 9.65 +/- 0.61 0.019% * 0.2968% (0.96 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 104 7.94 +/- 0.87 0.139% * 0.0292% (0.09 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 63 9.84 +/- 0.57 0.015% * 0.2430% (0.78 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 104 7.12 +/- 0.65 0.159% * 0.0226% (0.07 0.02 5.02) = 0.000% QB ALA 84 - QD1 LEU 73 9.52 +/- 0.44 0.019% * 0.1334% (0.43 0.02 0.02) = 0.000% T HB2 LEU 63 - QD1 LEU 73 11.82 +/- 0.30 0.005% * 0.3105% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD1 LEU 73 9.93 +/- 0.61 0.017% * 0.0863% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 63 11.39 +/- 0.51 0.006% * 0.2071% (0.67 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 73 13.08 +/- 0.93 0.004% * 0.2430% (0.78 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 63 12.63 +/- 1.10 0.003% * 0.1883% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 104 7.76 +/- 0.58 0.075% * 0.0061% (0.02 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 63 13.00 +/- 0.72 0.003% * 0.1165% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 73 11.76 +/- 0.26 0.006% * 0.0511% (0.16 0.02 0.02) = 0.000% T HB3 LEU 80 - QD1 LEU 63 15.73 +/- 0.59 0.001% * 0.2968% (0.96 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 63 14.41 +/- 0.81 0.001% * 0.1334% (0.43 0.02 0.02) = 0.000% HB2 LEU 31 - QD1 LEU 104 11.64 +/- 0.57 0.006% * 0.0292% (0.09 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD1 LEU 63 13.62 +/- 0.67 0.002% * 0.0863% (0.28 0.02 0.02) = 0.000% T HB2 LEU 63 - QD1 LEU 104 12.82 +/- 0.80 0.004% * 0.0373% (0.12 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 73 15.34 +/- 1.10 0.001% * 0.1165% (0.38 0.02 0.02) = 0.000% HB3 ASP- 44 - QD1 LEU 104 13.41 +/- 0.80 0.003% * 0.0357% (0.11 0.02 0.02) = 0.000% HB2 LEU 31 - QD1 LEU 63 17.79 +/- 0.77 0.000% * 0.2430% (0.78 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 104 13.67 +/- 0.61 0.002% * 0.0160% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 73 21.89 +/- 0.68 0.000% * 0.2071% (0.67 0.02 0.02) = 0.000% HB3 LEU 80 - QD1 LEU 104 16.64 +/- 0.57 0.001% * 0.0357% (0.11 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 63 17.64 +/- 0.70 0.000% * 0.0511% (0.16 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 104 19.38 +/- 0.71 0.000% * 0.0249% (0.08 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 104 18.13 +/- 0.55 0.000% * 0.0140% (0.05 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.01 A, kept. Peak 665 (0.88, 0.58, 26.34 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.86, residual support = 234.7: * O T HB3 LEU 63 - QD1 LEU 63 2.86 +/- 0.26 97.874% * 98.8481% (1.00 5.86 234.71) = 99.998% kept QG1 VAL 18 - QD1 LEU 73 6.78 +/- 0.67 0.892% * 0.1448% (0.43 0.02 0.02) = 0.001% QG1 VAL 70 - QD1 LEU 63 7.27 +/- 0.56 0.405% * 0.0938% (0.28 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 63 8.28 +/- 0.65 0.210% * 0.1448% (0.43 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 73 8.49 +/- 0.41 0.167% * 0.0938% (0.28 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 73 12.05 +/- 0.27 0.020% * 0.3372% (1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 104 7.83 +/- 0.82 0.355% * 0.0113% (0.03 0.02 0.02) = 0.000% QG1 VAL 108 - QD1 LEU 63 11.43 +/- 0.63 0.026% * 0.1266% (0.38 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 104 12.29 +/- 0.83 0.021% * 0.0405% (0.12 0.02 0.02) = 0.000% QG1 VAL 108 - QD1 LEU 73 15.45 +/- 0.82 0.005% * 0.1266% (0.38 0.02 0.02) = 0.000% QG1 VAL 108 - QD1 LEU 104 12.95 +/- 0.73 0.014% * 0.0152% (0.05 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 104 13.95 +/- 1.20 0.010% * 0.0174% (0.05 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.01 A, kept. Peak 666 (1.06, 0.58, 26.34 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.6, residual support = 234.7: * O T HG LEU 63 - QD1 LEU 63 2.10 +/- 0.02 99.699% * 98.5107% (1.00 5.60 234.71) = 99.999% kept HG3 LYS+ 112 - QD1 LEU 63 5.98 +/- 0.44 0.204% * 0.1920% (0.55 0.02 0.02) = 0.000% QG2 VAL 24 - QD1 LEU 73 6.86 +/- 0.46 0.091% * 0.3246% (0.92 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 73 13.81 +/- 0.58 0.001% * 0.3516% (1.00 0.02 0.02) = 0.000% QG2 VAL 24 - QD1 LEU 63 16.58 +/- 0.89 0.000% * 0.3246% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 73 16.49 +/- 0.50 0.000% * 0.1920% (0.55 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 104 13.58 +/- 1.16 0.002% * 0.0423% (0.12 0.02 0.02) = 0.000% QG2 VAL 24 - QD1 LEU 104 14.28 +/- 0.75 0.001% * 0.0390% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 104 17.23 +/- 0.64 0.000% * 0.0231% (0.07 0.02 0.02) = 0.000% Distance limit 2.54 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 (0.03) kept Peak 668 (0.57, 0.58, 26.34 ppm): 2 diagonal assignments: QD1 LEU 73 - QD1 LEU 73 (0.28) kept QD1 LEU 63 - QD1 LEU 63 (0.28) kept Reference assignment not found: QD2 LEU 63 - QD1 LEU 63 Peak 669 (3.50, 0.57, 23.00 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 5.33, residual support = 234.7: * T HA LEU 63 - QD2 LEU 63 2.66 +/- 0.24 100.000% * 99.7957% (1.00 5.33 234.71) = 100.000% kept HB2 HIS 22 - QD2 LEU 63 21.04 +/- 0.26 0.000% * 0.2043% (0.55 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 670 (1.34, 0.57, 23.00 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.83, residual support = 234.7: * O T HB2 LEU 63 - QD2 LEU 63 3.08 +/- 0.08 99.502% * 97.9851% (1.00 5.83 234.71) = 99.999% kept QB ALA 124 - QD2 LEU 63 8.25 +/- 0.80 0.315% * 0.2629% (0.78 0.02 0.02) = 0.001% HB3 ASP- 44 - QD2 LEU 63 9.78 +/- 0.63 0.105% * 0.3211% (0.96 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD2 LEU 63 12.89 +/- 0.67 0.020% * 0.2240% (0.67 0.02 0.02) = 0.000% HG LEU 98 - QD2 LEU 63 13.18 +/- 0.87 0.018% * 0.2037% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD2 LEU 63 12.99 +/- 0.71 0.019% * 0.0934% (0.28 0.02 0.02) = 0.000% T HB3 LEU 80 - QD2 LEU 63 17.21 +/- 0.38 0.003% * 0.3211% (0.96 0.02 0.02) = 0.000% HB3 PRO 93 - QD2 LEU 63 15.09 +/- 0.60 0.007% * 0.1261% (0.38 0.02 0.02) = 0.000% QB ALA 84 - QD2 LEU 63 15.70 +/- 0.54 0.006% * 0.1443% (0.43 0.02 0.02) = 0.000% HB2 LEU 31 - QD2 LEU 63 18.12 +/- 0.45 0.002% * 0.2629% (0.78 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD2 LEU 63 16.74 +/- 0.73 0.004% * 0.0552% (0.16 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 671 (0.88, 0.57, 23.00 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.53, residual support = 234.7: * O T HB3 LEU 63 - QD2 LEU 63 2.14 +/- 0.24 99.762% * 99.6101% (1.00 5.53 234.71) = 100.000% kept QG1 VAL 70 - QD2 LEU 63 6.10 +/- 0.69 0.211% * 0.1001% (0.28 0.02 0.02) = 0.000% QG1 VAL 18 - QD2 LEU 63 9.26 +/- 0.55 0.024% * 0.1547% (0.43 0.02 0.02) = 0.000% QG1 VAL 108 - QD2 LEU 63 12.73 +/- 0.48 0.003% * 0.1351% (0.38 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 672 (1.06, 0.57, 23.00 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 234.7: * O T HG LEU 63 - QD2 LEU 63 2.11 +/- 0.02 99.958% * 99.4499% (1.00 5.31 234.71) = 100.000% kept HG3 LYS+ 112 - QD2 LEU 63 8.08 +/- 0.66 0.042% * 0.2045% (0.55 0.02 0.02) = 0.000% QG2 VAL 24 - QD2 LEU 63 17.42 +/- 0.63 0.000% * 0.3457% (0.92 0.02 0.02) = 0.000% Distance limit 2.79 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 (0.28) 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): 1 chemical-shift based assignment, quality = 1.0, support = 2.0, residual support = 21.0: * O T QB ALA 64 - HA ALA 64 2.15 +/- 0.01 100.000% *100.0000% (1.00 2.00 20.95) = 100.000% kept Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 677 (2.84, 0.40, 18.57 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 2.0, residual support = 21.0: * O T HA ALA 64 - QB ALA 64 2.15 +/- 0.01 100.000% *100.0000% (1.00 2.00 20.95) = 100.000% kept Distance limit 3.03 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 (0.70) kept HA LYS+ 121 - HA LYS+ 121 (0.01) kept Peak 680 (1.80, 3.96, 58.29 ppm): 12 chemical-shift based assignments, quality = 0.835, support = 6.62, residual support = 136.3: * O T QB LYS+ 65 - HA LYS+ 65 2.49 +/- 0.03 97.327% * 98.9591% (0.84 6.62 136.27) = 99.997% kept HB3 GLN 17 - HA LYS+ 65 5.33 +/- 0.73 1.661% * 0.0971% (0.27 0.02 0.02) = 0.002% QB LYS+ 66 - HA LYS+ 65 5.36 +/- 0.07 0.986% * 0.0832% (0.23 0.02 27.15) = 0.001% HB2 LEU 71 - HA LYS+ 65 11.99 +/- 0.48 0.008% * 0.2977% (0.83 0.02 0.02) = 0.000% QB LYS+ 66 - HA LYS+ 121 11.43 +/- 0.67 0.011% * 0.0051% (0.01 0.02 0.02) = 0.000% QB LYS+ 102 - HA LYS+ 65 22.34 +/- 0.79 0.000% * 0.2860% (0.80 0.02 0.02) = 0.000% QB LYS+ 102 - HA LYS+ 121 14.39 +/- 1.04 0.003% * 0.0175% (0.05 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 65 22.70 +/- 1.29 0.000% * 0.1995% (0.56 0.02 0.02) = 0.000% T QB LYS+ 65 - HA LYS+ 121 15.30 +/- 0.45 0.002% * 0.0183% (0.05 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 121 17.01 +/- 0.49 0.001% * 0.0182% (0.05 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 121 22.41 +/- 0.51 0.000% * 0.0122% (0.03 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 121 20.88 +/- 0.75 0.000% * 0.0059% (0.02 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 682 (1.50, 3.96, 58.29 ppm): 10 chemical-shift based assignments, quality = 0.806, support = 4.78, residual support = 143.1: * O T HG2 LYS+ 65 - HA LYS+ 65 2.71 +/- 0.32 68.894% * 90.3013% (0.84 4.68 136.27) = 96.243% kept T HD2 LYS+ 121 - HA LYS+ 121 3.17 +/- 0.06 28.779% * 8.4226% (0.05 7.27 317.89) = 3.750% kept QD LYS+ 66 - HA LYS+ 65 4.93 +/- 0.52 2.310% * 0.1879% (0.41 0.02 27.15) = 0.007% HB2 LYS+ 74 - HA LYS+ 65 12.62 +/- 0.62 0.007% * 0.2575% (0.56 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 65 14.91 +/- 0.47 0.003% * 0.3784% (0.82 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA LYS+ 65 17.82 +/- 0.42 0.001% * 0.3784% (0.82 0.02 0.02) = 0.000% T QD LYS+ 66 - HA LYS+ 121 13.75 +/- 0.81 0.005% * 0.0115% (0.02 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA LYS+ 121 18.31 +/- 0.46 0.001% * 0.0236% (0.05 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 121 20.62 +/- 0.46 0.000% * 0.0232% (0.05 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 121 21.88 +/- 0.65 0.000% * 0.0158% (0.03 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 683 (1.38, 3.96, 58.29 ppm): 18 chemical-shift based assignments, quality = 0.835, support = 4.68, residual support = 136.3: * O T HG3 LYS+ 65 - HA LYS+ 65 2.82 +/- 0.75 99.737% * 97.2498% (0.84 4.68 136.27) = 99.999% kept HB VAL 42 - HA LYS+ 65 11.25 +/- 0.35 0.055% * 0.4157% (0.84 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 65 12.00 +/- 1.34 0.071% * 0.2023% (0.41 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 65 13.22 +/- 0.46 0.021% * 0.4075% (0.82 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 65 15.37 +/- 0.53 0.008% * 0.3669% (0.74 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 65 19.58 +/- 0.88 0.002% * 0.4075% (0.82 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA LYS+ 121 11.69 +/- 0.68 0.044% * 0.0185% (0.04 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 121 13.25 +/- 0.34 0.020% * 0.0255% (0.05 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA LYS+ 65 21.74 +/- 0.34 0.001% * 0.3019% (0.61 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 65 17.54 +/- 0.30 0.004% * 0.0684% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 121 15.90 +/- 0.65 0.007% * 0.0225% (0.05 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA LYS+ 65 26.18 +/- 0.76 0.000% * 0.3974% (0.80 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 121 13.02 +/- 0.39 0.021% * 0.0042% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA LYS+ 121 17.81 +/- 1.04 0.003% * 0.0243% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA LYS+ 121 18.78 +/- 0.55 0.003% * 0.0255% (0.05 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 121 19.38 +/- 0.94 0.002% * 0.0250% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA LYS+ 121 22.12 +/- 1.21 0.001% * 0.0250% (0.05 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 121 24.07 +/- 1.48 0.001% * 0.0124% (0.02 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 684 (1.66, 3.96, 58.29 ppm): 12 chemical-shift based assignments, quality = 0.738, support = 5.19, residual support = 158.8: * T QD LYS+ 65 - HA LYS+ 65 3.12 +/- 0.63 42.851% * 89.1684% (0.84 4.75 136.27) = 87.574% kept O T HB2 LYS+ 121 - HA LYS+ 121 2.89 +/- 0.01 57.130% * 9.4896% (0.05 8.29 317.89) = 12.426% kept HD2 LYS+ 74 - HA LYS+ 65 12.80 +/- 0.68 0.008% * 0.1044% (0.23 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 65 16.99 +/- 0.32 0.001% * 0.3737% (0.83 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 65 19.33 +/- 0.60 0.001% * 0.3137% (0.70 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 65 21.60 +/- 0.55 0.000% * 0.3682% (0.82 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 121 13.83 +/- 0.73 0.005% * 0.0192% (0.04 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 121 17.57 +/- 0.50 0.001% * 0.0230% (0.05 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 65 23.20 +/- 1.00 0.000% * 0.1044% (0.23 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 121 16.25 +/- 0.86 0.002% * 0.0064% (0.01 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 121 22.78 +/- 0.40 0.000% * 0.0225% (0.05 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 121 21.06 +/- 1.16 0.000% * 0.0064% (0.01 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 685 (2.93, 3.96, 58.29 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 4.75, residual support = 136.3: * T QE LYS+ 65 - HA LYS+ 65 4.04 +/- 0.60 99.940% * 98.7100% (0.84 4.75 136.27) = 100.000% kept T QE LYS+ 33 - HA LYS+ 65 18.49 +/- 1.39 0.014% * 0.3254% (0.65 0.02 0.02) = 0.000% T HB2 ASN 28 - HA LYS+ 65 23.72 +/- 0.47 0.003% * 0.3838% (0.77 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LYS+ 65 24.61 +/- 0.53 0.002% * 0.3473% (0.70 0.02 0.02) = 0.000% T HB2 ASN 35 - HA LYS+ 65 22.78 +/- 0.56 0.004% * 0.1350% (0.27 0.02 0.02) = 0.000% T QE LYS+ 65 - HA LYS+ 121 18.16 +/- 0.74 0.015% * 0.0255% (0.05 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LYS+ 121 21.61 +/- 0.50 0.005% * 0.0213% (0.04 0.02 0.02) = 0.000% T QE LYS+ 33 - HA LYS+ 121 21.55 +/- 1.12 0.006% * 0.0199% (0.04 0.02 0.02) = 0.000% HB2 ASN 35 - HA LYS+ 121 20.30 +/- 0.59 0.008% * 0.0083% (0.02 0.02 0.02) = 0.000% HB2 ASN 28 - HA LYS+ 121 26.92 +/- 0.43 0.001% * 0.0235% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 686 (3.96, 1.80, 33.13 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 6.62, residual support = 136.3: * O T HA LYS+ 65 - QB LYS+ 65 2.49 +/- 0.03 99.594% * 98.5286% (0.84 6.62 136.27) = 99.999% kept HA2 GLY 16 - QB LYS+ 65 6.86 +/- 0.86 0.391% * 0.3292% (0.92 0.02 0.02) = 0.001% HA ALA 120 - QB LYS+ 65 11.33 +/- 0.54 0.012% * 0.3147% (0.88 0.02 0.02) = 0.000% T HA LYS+ 121 - QB LYS+ 65 15.30 +/- 0.45 0.002% * 0.0992% (0.28 0.02 0.02) = 0.000% QB SER 48 - QB LYS+ 65 20.40 +/- 0.53 0.000% * 0.1947% (0.55 0.02 0.02) = 0.000% HB THR 94 - QB LYS+ 65 19.43 +/- 0.33 0.000% * 0.1338% (0.38 0.02 0.02) = 0.000% QB SER 85 - QB LYS+ 65 23.05 +/- 0.37 0.000% * 0.3292% (0.92 0.02 0.02) = 0.000% HA2 GLY 51 - QB LYS+ 65 19.01 +/- 0.56 0.001% * 0.0706% (0.20 0.02 0.02) = 0.000% Distance limit 3.10 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): 5 chemical-shift based assignments, quality = 0.916, support = 5.22, residual support = 118.4: * O T HG2 LYS+ 65 - QB LYS+ 65 2.38 +/- 0.12 72.639% * 65.2889% (1.00 5.16 136.27) = 83.586% kept T QD LYS+ 66 - QB LYS+ 65 3.08 +/- 0.70 27.354% * 34.0458% (0.49 5.52 27.15) = 16.414% kept HB2 LYS+ 74 - QB LYS+ 65 11.98 +/- 0.62 0.005% * 0.1689% (0.67 0.02 0.02) = 0.000% QG2 THR 26 - QB LYS+ 65 14.80 +/- 0.37 0.001% * 0.2482% (0.98 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QB LYS+ 65 15.53 +/- 0.42 0.001% * 0.2482% (0.98 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 691 (1.66, 1.80, 33.13 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.39, residual support = 136.3: * O T QD LYS+ 65 - QB LYS+ 65 2.15 +/- 0.12 99.994% * 98.7669% (1.00 5.39 136.27) = 100.000% kept HD2 LYS+ 74 - QB LYS+ 65 11.71 +/- 0.78 0.004% * 0.1018% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 121 - QB LYS+ 65 15.01 +/- 0.30 0.001% * 0.3645% (1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - QB LYS+ 65 18.72 +/- 0.51 0.000% * 0.3059% (0.84 0.02 0.02) = 0.000% HB VAL 83 - QB LYS+ 65 20.08 +/- 0.48 0.000% * 0.3590% (0.98 0.02 0.02) = 0.000% T QD LYS+ 102 - QB LYS+ 65 21.60 +/- 0.90 0.000% * 0.1018% (0.28 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 692 (2.93, 1.80, 33.13 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.39, residual support = 136.3: * T QE LYS+ 65 - QB LYS+ 65 3.11 +/- 0.56 99.994% * 98.9484% (1.00 5.39 136.27) = 100.000% kept T QE LYS+ 33 - QB LYS+ 65 18.42 +/- 1.20 0.004% * 0.2872% (0.78 0.02 0.02) = 0.000% HB2 ASN 28 - QB LYS+ 65 22.72 +/- 0.33 0.001% * 0.3387% (0.92 0.02 0.02) = 0.000% HB2 ASP- 86 - QB LYS+ 65 22.70 +/- 0.48 0.001% * 0.3065% (0.84 0.02 0.02) = 0.000% HB2 ASN 35 - QB LYS+ 65 22.07 +/- 0.46 0.001% * 0.1191% (0.32 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 700 (3.96, 1.50, 25.13 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 4.68, residual support = 136.3: * O T HA LYS+ 65 - HG2 LYS+ 65 2.71 +/- 0.32 99.239% * 97.9321% (0.84 4.68 136.27) = 99.996% kept HA2 GLY 16 - HG2 LYS+ 65 7.03 +/- 1.02 0.752% * 0.4626% (0.92 0.02 0.02) = 0.004% HA ALA 120 - HG2 LYS+ 65 14.09 +/- 0.55 0.006% * 0.4423% (0.88 0.02 0.02) = 0.000% T HA LYS+ 121 - HG2 LYS+ 65 18.31 +/- 0.46 0.001% * 0.1393% (0.28 0.02 0.02) = 0.000% QB SER 48 - HG2 LYS+ 65 21.95 +/- 1.52 0.000% * 0.2737% (0.55 0.02 0.02) = 0.000% HB THR 94 - HG2 LYS+ 65 21.45 +/- 1.40 0.001% * 0.1881% (0.38 0.02 0.02) = 0.000% QB SER 85 - HG2 LYS+ 65 24.85 +/- 1.46 0.000% * 0.4626% (0.92 0.02 0.02) = 0.000% HA2 GLY 51 - HG2 LYS+ 65 20.75 +/- 1.35 0.001% * 0.0992% (0.20 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 701 (1.80, 1.50, 25.13 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.16, residual support = 136.3: * O T QB LYS+ 65 - HG2 LYS+ 65 2.38 +/- 0.12 98.319% * 98.7663% (1.00 5.16 136.27) = 99.998% kept HB3 GLN 17 - HG2 LYS+ 65 5.48 +/- 0.87 1.422% * 0.1244% (0.32 0.02 0.02) = 0.002% T QB LYS+ 66 - HG2 LYS+ 65 6.49 +/- 0.19 0.255% * 0.1065% (0.28 0.02 27.15) = 0.000% HB2 LEU 71 - HG2 LYS+ 65 13.39 +/- 0.80 0.004% * 0.3812% (1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG2 LYS+ 65 21.41 +/- 2.09 0.000% * 0.2555% (0.67 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 LYS+ 65 23.08 +/- 1.13 0.000% * 0.3662% (0.96 0.02 0.02) = 0.000% Distance limit 2.96 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): 6 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 136.3: * O T QD LYS+ 65 - HG2 LYS+ 65 2.33 +/- 0.11 99.990% * 98.3316% (1.00 3.97 136.27) = 100.000% kept T HD2 LYS+ 74 - HG2 LYS+ 65 11.68 +/- 1.61 0.009% * 0.1378% (0.28 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HG2 LYS+ 65 17.86 +/- 0.52 0.001% * 0.4931% (1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 65 21.30 +/- 1.54 0.000% * 0.4858% (0.98 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 65 20.95 +/- 0.70 0.000% * 0.4140% (0.84 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 65 23.89 +/- 1.35 0.000% * 0.1378% (0.28 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 706 (2.93, 1.50, 25.13 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 136.3: * O T QE LYS+ 65 - HG2 LYS+ 65 2.61 +/- 0.28 99.999% * 98.5762% (1.00 3.97 136.27) = 100.000% kept T QE LYS+ 33 - HG2 LYS+ 65 19.59 +/- 1.40 0.001% * 0.3889% (0.78 0.02 0.02) = 0.000% HB2 ASN 28 - HG2 LYS+ 65 23.96 +/- 1.30 0.000% * 0.4586% (0.92 0.02 0.02) = 0.000% HB2 ASP- 86 - HG2 LYS+ 65 24.60 +/- 1.40 0.000% * 0.4150% (0.84 0.02 0.02) = 0.000% HB2 ASN 35 - HG2 LYS+ 65 23.97 +/- 0.99 0.000% * 0.1613% (0.32 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 707 (3.96, 1.66, 29.54 ppm): 24 chemical-shift based assignments, quality = 0.835, support = 4.75, residual support = 136.3: * T HA LYS+ 65 - QD LYS+ 65 3.12 +/- 0.63 98.226% * 97.2716% (0.84 4.75 136.27) = 99.992% kept HA2 GLY 16 - QD LYS+ 65 6.96 +/- 1.10 1.578% * 0.4528% (0.92 0.02 0.02) = 0.007% HA ALA 120 - QD LYS+ 65 13.67 +/- 0.58 0.022% * 0.4329% (0.88 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 102 11.38 +/- 1.24 0.075% * 0.0562% (0.11 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 38 15.16 +/- 0.72 0.013% * 0.0716% (0.15 0.02 0.02) = 0.000% T HA LYS+ 121 - QD LYS+ 65 17.57 +/- 0.50 0.005% * 0.1364% (0.28 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 65 20.30 +/- 0.88 0.002% * 0.2679% (0.55 0.02 0.02) = 0.000% HA2 GLY 16 - QD LYS+ 38 16.00 +/- 1.08 0.008% * 0.0749% (0.15 0.02 0.02) = 0.000% T HA LYS+ 121 - QD LYS+ 38 13.83 +/- 0.73 0.023% * 0.0225% (0.05 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 65 23.31 +/- 0.61 0.001% * 0.4528% (0.92 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 65 20.43 +/- 0.66 0.002% * 0.1841% (0.38 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 65 18.95 +/- 1.12 0.004% * 0.0971% (0.20 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 102 14.70 +/- 1.45 0.016% * 0.0229% (0.05 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 102 18.49 +/- 0.80 0.004% * 0.0537% (0.11 0.02 0.02) = 0.000% T HA LYS+ 65 - QD LYS+ 38 19.33 +/- 0.60 0.003% * 0.0677% (0.14 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 38 20.02 +/- 0.72 0.002% * 0.0749% (0.15 0.02 0.02) = 0.000% T HA LYS+ 121 - QD LYS+ 102 16.25 +/- 0.86 0.009% * 0.0169% (0.03 0.02 0.02) = 0.000% HA2 GLY 16 - QD LYS+ 102 21.16 +/- 0.97 0.002% * 0.0562% (0.11 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 102 20.80 +/- 1.43 0.002% * 0.0333% (0.07 0.02 0.02) = 0.000% T HA LYS+ 65 - QD LYS+ 102 23.20 +/- 1.00 0.001% * 0.0509% (0.10 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 38 22.33 +/- 0.42 0.001% * 0.0304% (0.06 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 38 27.22 +/- 0.62 0.000% * 0.0443% (0.09 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 102 27.48 +/- 1.63 0.000% * 0.0120% (0.02 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 38 32.30 +/- 0.32 0.000% * 0.0160% (0.03 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 708 (1.80, 1.66, 29.54 ppm): 18 chemical-shift based assignments, quality = 0.953, support = 5.36, residual support = 136.8: * O T QB LYS+ 65 - QD LYS+ 65 2.15 +/- 0.12 64.077% * 89.2453% (1.00 5.39 136.27) = 94.709% kept O T QB LYS+ 102 - QD LYS+ 102 2.45 +/- 0.33 34.248% * 9.3237% (0.12 4.75 145.85) = 5.288% kept HB3 GLN 17 - QD LYS+ 65 4.96 +/- 1.04 1.552% * 0.1074% (0.32 0.02 0.02) = 0.003% QB LYS+ 66 - QD LYS+ 65 6.32 +/- 0.21 0.100% * 0.0920% (0.28 0.02 27.15) = 0.000% T QB LYS+ 102 - QD LYS+ 38 10.14 +/- 1.84 0.015% * 0.0523% (0.16 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 65 13.06 +/- 0.92 0.001% * 0.3293% (1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 38 11.10 +/- 0.39 0.003% * 0.0544% (0.16 0.02 0.02) = 0.000% HG2 PRO 93 - QD LYS+ 65 20.11 +/- 1.30 0.000% * 0.2207% (0.67 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 102 15.57 +/- 1.05 0.001% * 0.0409% (0.12 0.02 0.02) = 0.000% T QB LYS+ 102 - QD LYS+ 65 21.91 +/- 0.73 0.000% * 0.3164% (0.96 0.02 0.02) = 0.000% T QB LYS+ 65 - QD LYS+ 38 18.72 +/- 0.51 0.000% * 0.0547% (0.17 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 38 16.72 +/- 0.55 0.000% * 0.0152% (0.05 0.02 0.02) = 0.000% T QB LYS+ 65 - QD LYS+ 102 21.60 +/- 0.90 0.000% * 0.0411% (0.12 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 102 20.40 +/- 1.43 0.000% * 0.0274% (0.08 0.02 0.02) = 0.000% HB3 GLN 17 - QD LYS+ 38 20.04 +/- 0.96 0.000% * 0.0178% (0.05 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 102 20.48 +/- 0.77 0.000% * 0.0114% (0.03 0.02 0.02) = 0.000% HG2 PRO 93 - QD LYS+ 38 26.99 +/- 0.49 0.000% * 0.0365% (0.11 0.02 0.02) = 0.000% HB3 GLN 17 - QD LYS+ 102 23.41 +/- 1.16 0.000% * 0.0133% (0.04 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 710 (1.50, 1.66, 29.54 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 136.3: * O T HG2 LYS+ 65 - QD LYS+ 65 2.33 +/- 0.11 98.590% * 97.8764% (1.00 3.97 136.27) = 99.996% kept T QD LYS+ 66 - QD LYS+ 65 5.02 +/- 0.64 1.391% * 0.2401% (0.49 0.02 27.15) = 0.003% T HB2 LYS+ 74 - QD LYS+ 65 11.38 +/- 0.63 0.008% * 0.3290% (0.67 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 65 14.30 +/- 0.72 0.002% * 0.4835% (0.98 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 65 17.85 +/- 0.52 0.001% * 0.4835% (0.98 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 38 13.96 +/- 0.32 0.002% * 0.0799% (0.16 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 102 13.97 +/- 1.12 0.003% * 0.0600% (0.12 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 38 16.28 +/- 0.65 0.001% * 0.0799% (0.16 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 102 17.03 +/- 0.82 0.001% * 0.0600% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD LYS+ 102 19.06 +/- 1.30 0.000% * 0.0408% (0.08 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QD LYS+ 38 20.95 +/- 0.70 0.000% * 0.0815% (0.17 0.02 0.02) = 0.000% T QD LYS+ 66 - QD LYS+ 38 18.77 +/- 0.50 0.000% * 0.0397% (0.08 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD LYS+ 38 20.52 +/- 0.37 0.000% * 0.0544% (0.11 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QD LYS+ 102 23.89 +/- 1.35 0.000% * 0.0612% (0.12 0.02 0.02) = 0.000% T QD LYS+ 66 - QD LYS+ 102 22.30 +/- 0.97 0.000% * 0.0298% (0.06 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.02 A, kept. Peak 712 (1.66, 1.66, 29.54 ppm): 3 diagonal assignments: * QD LYS+ 65 - QD LYS+ 65 (1.00) kept QD LYS+ 38 - QD LYS+ 38 (0.14) kept QD LYS+ 102 - QD LYS+ 102 (0.03) kept Peak 713 (2.93, 1.66, 29.54 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 136.3: * O T QE LYS+ 65 - QD LYS+ 65 2.11 +/- 0.02 99.865% * 98.0466% (1.00 4.00 136.27) = 100.000% kept HB2 ASP- 86 - QD LYS+ 102 8.18 +/- 1.57 0.064% * 0.0508% (0.10 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 38 8.16 +/- 0.26 0.030% * 0.0263% (0.05 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 102 8.98 +/- 1.44 0.028% * 0.0198% (0.04 0.02 0.02) = 0.000% T QE LYS+ 33 - QD LYS+ 38 10.64 +/- 0.93 0.007% * 0.0634% (0.13 0.02 0.02) = 0.000% T QE LYS+ 33 - QD LYS+ 65 18.32 +/- 1.41 0.000% * 0.3837% (0.78 0.02 0.02) = 0.000% HB2 ASN 28 - QD LYS+ 102 14.16 +/- 1.44 0.001% * 0.0562% (0.11 0.02 0.02) = 0.000% T QE LYS+ 33 - QD LYS+ 102 14.10 +/- 1.21 0.001% * 0.0476% (0.10 0.02 0.02) = 0.000% HB2 ASN 28 - QD LYS+ 65 22.45 +/- 0.76 0.000% * 0.4525% (0.92 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 65 23.35 +/- 0.69 0.000% * 0.4095% (0.84 0.02 0.02) = 0.000% HB2 ASN 28 - QD LYS+ 38 17.75 +/- 0.24 0.000% * 0.0748% (0.15 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 38 17.63 +/- 0.68 0.000% * 0.0677% (0.14 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 65 22.66 +/- 0.91 0.000% * 0.1592% (0.32 0.02 0.02) = 0.000% T QE LYS+ 65 - QD LYS+ 38 20.29 +/- 0.65 0.000% * 0.0810% (0.17 0.02 0.02) = 0.000% T QE LYS+ 65 - QD LYS+ 102 22.75 +/- 1.23 0.000% * 0.0609% (0.12 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 721 (3.96, 2.93, 42.22 ppm): 16 chemical-shift based assignments, quality = 0.835, support = 4.75, residual support = 136.2: * T HA LYS+ 65 - QE LYS+ 65 4.04 +/- 0.60 95.405% * 96.8961% (0.84 4.75 136.27) = 99.978% kept HA2 GLY 16 - QE LYS+ 65 7.64 +/- 1.52 4.357% * 0.4511% (0.92 0.02 0.02) = 0.021% HA ALA 120 - QE LYS+ 65 14.34 +/- 0.83 0.063% * 0.4312% (0.88 0.02 0.02) = 0.000% HA2 GLY 16 - QE LYS+ 33 14.49 +/- 1.49 0.068% * 0.2024% (0.41 0.02 0.02) = 0.000% QB SER 85 - QE LYS+ 33 17.23 +/- 1.06 0.021% * 0.2024% (0.41 0.02 0.02) = 0.000% QB SER 48 - QE LYS+ 65 19.54 +/- 0.95 0.010% * 0.2668% (0.55 0.02 0.02) = 0.000% T HA LYS+ 65 - QE LYS+ 33 18.49 +/- 1.39 0.014% * 0.1831% (0.37 0.02 0.02) = 0.000% T HA LYS+ 121 - QE LYS+ 65 18.16 +/- 0.74 0.015% * 0.1359% (0.28 0.02 0.02) = 0.000% HA2 GLY 51 - QE LYS+ 65 18.04 +/- 1.00 0.017% * 0.0967% (0.20 0.02 0.02) = 0.000% QB SER 85 - QE LYS+ 65 22.94 +/- 0.82 0.004% * 0.4511% (0.92 0.02 0.02) = 0.000% HB THR 94 - QE LYS+ 65 20.03 +/- 0.82 0.008% * 0.1834% (0.38 0.02 0.02) = 0.000% HA ALA 120 - QE LYS+ 33 21.06 +/- 1.15 0.006% * 0.1935% (0.40 0.02 0.02) = 0.000% QB SER 48 - QE LYS+ 33 24.07 +/- 1.34 0.003% * 0.1197% (0.24 0.02 0.02) = 0.000% T HA LYS+ 121 - QE LYS+ 33 21.55 +/- 1.12 0.005% * 0.0610% (0.12 0.02 0.02) = 0.000% HB THR 94 - QE LYS+ 33 22.89 +/- 0.69 0.004% * 0.0823% (0.17 0.02 0.02) = 0.000% HA2 GLY 51 - QE LYS+ 33 30.05 +/- 1.18 0.001% * 0.0434% (0.09 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 722 (1.80, 2.93, 42.22 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.39, residual support = 136.2: * T QB LYS+ 65 - QE LYS+ 65 3.11 +/- 0.56 75.959% * 98.1387% (1.00 5.39 136.27) = 99.962% kept HB3 GLN 17 - QE LYS+ 65 5.02 +/- 1.57 23.159% * 0.1182% (0.32 0.02 0.02) = 0.037% HB2 LEU 71 - QE LYS+ 33 8.24 +/- 1.30 0.333% * 0.1625% (0.45 0.02 0.02) = 0.001% QB LYS+ 66 - QE LYS+ 65 7.11 +/- 0.71 0.511% * 0.1012% (0.28 0.02 27.15) = 0.001% HB2 LEU 71 - QE LYS+ 65 13.39 +/- 1.02 0.017% * 0.3621% (1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QE LYS+ 33 14.65 +/- 1.13 0.010% * 0.1561% (0.43 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 65 19.53 +/- 1.49 0.002% * 0.2427% (0.67 0.02 0.02) = 0.000% T QB LYS+ 65 - QE LYS+ 33 18.42 +/- 1.20 0.002% * 0.1633% (0.45 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 33 16.35 +/- 1.44 0.005% * 0.0530% (0.15 0.02 0.02) = 0.000% QB LYS+ 102 - QE LYS+ 65 22.04 +/- 0.83 0.001% * 0.3479% (0.96 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 33 18.83 +/- 1.16 0.002% * 0.0454% (0.12 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 33 26.85 +/- 1.21 0.000% * 0.1089% (0.30 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 724 (1.50, 2.93, 42.22 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 136.3: * O T HG2 LYS+ 65 - QE LYS+ 65 2.61 +/- 0.28 97.223% * 97.5612% (1.00 3.97 136.27) = 99.993% kept QD LYS+ 66 - QE LYS+ 65 5.87 +/- 1.03 1.547% * 0.2393% (0.49 0.02 27.15) = 0.004% QG2 THR 26 - QE LYS+ 33 6.22 +/- 1.03 1.199% * 0.2162% (0.44 0.02 0.02) = 0.003% HB2 LYS+ 74 - QE LYS+ 65 10.83 +/- 0.72 0.022% * 0.3280% (0.67 0.02 0.02) = 0.000% QG2 THR 26 - QE LYS+ 65 14.14 +/- 1.05 0.005% * 0.4820% (0.98 0.02 0.02) = 0.000% HD2 LYS+ 121 - QE LYS+ 65 18.33 +/- 0.84 0.001% * 0.4820% (0.98 0.02 0.02) = 0.000% HB2 LYS+ 74 - QE LYS+ 33 15.47 +/- 1.14 0.003% * 0.1471% (0.30 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QE LYS+ 33 19.59 +/- 1.40 0.001% * 0.2206% (0.45 0.02 0.02) = 0.000% QD LYS+ 66 - QE LYS+ 33 20.07 +/- 1.27 0.001% * 0.1074% (0.22 0.02 0.02) = 0.000% HD2 LYS+ 121 - QE LYS+ 33 23.39 +/- 0.99 0.000% * 0.2162% (0.44 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 726 (1.66, 2.93, 42.22 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 136.3: * O T QD LYS+ 65 - QE LYS+ 65 2.11 +/- 0.02 99.983% * 97.4063% (1.00 4.00 136.27) = 100.000% kept T QD LYS+ 38 - QE LYS+ 33 10.64 +/- 0.93 0.007% * 0.1825% (0.37 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 65 10.80 +/- 0.83 0.006% * 0.1354% (0.28 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 33 14.95 +/- 0.95 0.001% * 0.2142% (0.44 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 65 17.69 +/- 0.74 0.000% * 0.4846% (1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 33 14.10 +/- 1.21 0.001% * 0.0608% (0.12 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 65 19.90 +/- 0.86 0.000% * 0.4774% (0.98 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 33 18.32 +/- 1.41 0.000% * 0.2185% (0.45 0.02 0.02) = 0.000% T QD LYS+ 38 - QE LYS+ 65 20.29 +/- 0.65 0.000% * 0.4068% (0.84 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 33 17.17 +/- 1.02 0.000% * 0.0608% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 33 21.59 +/- 0.94 0.000% * 0.2174% (0.45 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 65 22.75 +/- 1.23 0.000% * 0.1354% (0.28 0.02 0.02) = 0.000% Distance limit 3.16 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 (0.35) kept Peak 728 (4.07, 4.07, 57.65 ppm): 1 diagonal assignment: * HA LYS+ 66 - HA LYS+ 66 (1.00) kept Peak 729 (1.82, 4.07, 57.65 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.98, residual support = 108.4: * O T QB LYS+ 66 - HA LYS+ 66 2.47 +/- 0.05 95.197% * 98.4849% (1.00 4.98 108.38) = 99.994% kept QB LYS+ 65 - HA LYS+ 66 4.09 +/- 0.03 4.737% * 0.1099% (0.28 0.02 27.15) = 0.006% HG LEU 123 - HA LYS+ 66 8.59 +/- 0.57 0.062% * 0.1099% (0.28 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 66 13.98 +/- 0.42 0.003% * 0.0932% (0.24 0.02 0.02) = 0.000% HB VAL 41 - HA LYS+ 66 18.23 +/- 0.49 0.001% * 0.3489% (0.88 0.02 0.02) = 0.000% HG12 ILE 103 - HA LYS+ 66 21.61 +/- 0.38 0.000% * 0.2637% (0.67 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 66 24.51 +/- 1.05 0.000% * 0.3095% (0.78 0.02 0.02) = 0.000% QB LYS+ 102 - HA LYS+ 66 22.82 +/- 0.88 0.000% * 0.1699% (0.43 0.02 0.02) = 0.000% HB3 PRO 52 - HA LYS+ 66 24.89 +/- 0.62 0.000% * 0.1099% (0.28 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 731 (1.44, 4.07, 57.65 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 108.4: * O T QG LYS+ 66 - HA LYS+ 66 2.25 +/- 0.27 99.710% * 97.9607% (1.00 4.31 108.38) = 99.999% kept HB3 LEU 67 - HA LYS+ 66 6.35 +/- 0.04 0.246% * 0.4009% (0.88 0.02 8.39) = 0.001% QB ALA 61 - HA LYS+ 66 8.83 +/- 0.25 0.035% * 0.3030% (0.67 0.02 0.02) = 0.000% HG LEU 73 - HA LYS+ 66 16.46 +/- 0.74 0.001% * 0.4009% (0.88 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 66 13.57 +/- 0.74 0.003% * 0.1071% (0.24 0.02 0.02) = 0.000% HG LEU 40 - HA LYS+ 66 14.00 +/- 0.61 0.002% * 0.0899% (0.20 0.02 0.02) = 0.000% HB3 LEU 115 - HA LYS+ 66 14.15 +/- 0.62 0.002% * 0.0899% (0.20 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 66 18.58 +/- 0.31 0.000% * 0.1475% (0.32 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 66 22.42 +/- 0.99 0.000% * 0.1705% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA LYS+ 66 26.37 +/- 0.95 0.000% * 0.3298% (0.73 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 732 (1.51, 4.07, 57.65 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.47, residual support = 108.4: * T QD LYS+ 66 - HA LYS+ 66 2.78 +/- 0.41 98.893% * 98.7447% (1.00 4.47 108.38) = 99.998% kept HG2 LYS+ 65 - HA LYS+ 66 6.41 +/- 0.47 1.092% * 0.2150% (0.49 0.02 27.15) = 0.002% T HD2 LYS+ 121 - HA LYS+ 66 15.73 +/- 0.70 0.004% * 0.2679% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 121 - HA LYS+ 66 16.13 +/- 0.56 0.004% * 0.1898% (0.43 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 66 17.81 +/- 0.49 0.002% * 0.1658% (0.38 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LYS+ 66 16.84 +/- 0.72 0.003% * 0.1041% (0.24 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 66 20.70 +/- 1.54 0.001% * 0.1898% (0.43 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 66 20.03 +/- 0.69 0.001% * 0.1228% (0.28 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 733 (2.87, 4.07, 57.65 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.9, residual support = 108.4: * T QE LYS+ 66 - HA LYS+ 66 3.73 +/- 0.54 99.999% * 99.6293% (1.00 3.90 108.38) = 100.000% kept HB3 ASN 35 - HA LYS+ 66 24.84 +/- 0.71 0.001% * 0.3707% (0.73 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 734 (4.07, 1.82, 33.88 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.98, residual support = 108.4: * O T HA LYS+ 66 - QB LYS+ 66 2.47 +/- 0.05 100.000% *100.0000% (1.00 4.98 108.38) = 100.000% kept Distance limit 3.48 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): 10 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 108.4: * O T QG LYS+ 66 - QB LYS+ 66 2.06 +/- 0.00 99.761% * 97.9580% (1.00 4.31 108.38) = 99.999% kept HB3 LEU 67 - QB LYS+ 66 5.86 +/- 0.09 0.188% * 0.4014% (0.88 0.02 8.39) = 0.001% QB ALA 61 - QB LYS+ 66 7.61 +/- 0.19 0.040% * 0.3034% (0.67 0.02 0.02) = 0.000% HB3 LEU 115 - QB LYS+ 66 10.54 +/- 0.59 0.006% * 0.0900% (0.20 0.02 0.02) = 0.000% HG LEU 73 - QB LYS+ 66 14.83 +/- 0.36 0.001% * 0.4014% (0.88 0.02 0.02) = 0.000% HG LEU 40 - QB LYS+ 66 11.72 +/- 0.56 0.003% * 0.0900% (0.20 0.02 0.02) = 0.000% HG12 ILE 19 - QB LYS+ 66 13.09 +/- 0.53 0.002% * 0.1072% (0.24 0.02 0.02) = 0.000% QB ALA 110 - QB LYS+ 66 14.98 +/- 0.32 0.001% * 0.1477% (0.32 0.02 0.02) = 0.000% HG LEU 80 - QB LYS+ 66 19.65 +/- 1.02 0.000% * 0.1707% (0.38 0.02 0.02) = 0.000% T HG2 LYS+ 102 - QB LYS+ 66 22.50 +/- 0.80 0.000% * 0.3303% (0.73 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 738 (1.51, 1.82, 33.88 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.46, residual support = 108.4: * O T QD LYS+ 66 - QB LYS+ 66 2.25 +/- 0.13 99.809% * 98.7431% (1.00 4.46 108.38) = 100.000% kept T HG2 LYS+ 65 - QB LYS+ 66 6.49 +/- 0.19 0.179% * 0.2153% (0.49 0.02 27.15) = 0.000% T HD2 LYS+ 121 - QB LYS+ 66 11.91 +/- 0.67 0.005% * 0.2683% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 121 - QB LYS+ 66 12.54 +/- 0.56 0.004% * 0.1900% (0.43 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 66 14.79 +/- 0.65 0.001% * 0.1043% (0.24 0.02 0.02) = 0.000% HG LEU 104 - QB LYS+ 66 17.25 +/- 1.40 0.001% * 0.1900% (0.43 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 66 15.66 +/- 0.62 0.001% * 0.1230% (0.28 0.02 0.02) = 0.000% QG2 THR 26 - QB LYS+ 66 16.36 +/- 0.28 0.001% * 0.1660% (0.38 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 739 (2.87, 1.82, 33.88 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.85, residual support = 108.4: * T QE LYS+ 66 - QB LYS+ 66 3.35 +/- 0.60 99.998% * 99.6245% (1.00 3.85 108.38) = 100.000% kept HB3 ASN 35 - QB LYS+ 66 22.10 +/- 0.58 0.002% * 0.3755% (0.73 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): 1 chemical-shift based assignment, quality = 1.0, support = 4.31, residual support = 108.4: * O T HA LYS+ 66 - QG LYS+ 66 2.25 +/- 0.27 100.000% *100.0000% (1.00 4.31 108.38) = 100.000% kept Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 747 (1.82, 1.44, 25.66 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 108.4: * O T QB LYS+ 66 - QG LYS+ 66 2.06 +/- 0.00 96.509% * 98.2521% (1.00 4.31 108.38) = 99.995% kept QB LYS+ 65 - QG LYS+ 66 3.90 +/- 0.57 3.453% * 0.1268% (0.28 0.02 27.15) = 0.005% HG LEU 123 - QG LYS+ 66 7.93 +/- 0.70 0.036% * 0.1268% (0.28 0.02 0.02) = 0.000% T HB VAL 41 - QG LYS+ 66 17.50 +/- 0.50 0.000% * 0.4026% (0.88 0.02 0.02) = 0.000% HB2 LEU 71 - QG LYS+ 66 14.42 +/- 0.37 0.001% * 0.1075% (0.24 0.02 0.02) = 0.000% HG12 ILE 103 - QG LYS+ 66 19.78 +/- 0.61 0.000% * 0.3043% (0.67 0.02 0.02) = 0.000% HG2 PRO 93 - QG LYS+ 66 21.23 +/- 1.41 0.000% * 0.3571% (0.78 0.02 0.02) = 0.000% T QB LYS+ 102 - QG LYS+ 66 21.04 +/- 0.78 0.000% * 0.1960% (0.43 0.02 0.02) = 0.000% HB3 PRO 52 - QG LYS+ 66 21.16 +/- 1.00 0.000% * 0.1268% (0.28 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 749 (1.44, 1.44, 25.66 ppm): 1 diagonal assignment: * QG LYS+ 66 - QG LYS+ 66 (1.00) kept Peak 750 (1.51, 1.44, 25.66 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.15, residual support = 108.4: * O T QD LYS+ 66 - QG LYS+ 66 2.10 +/- 0.03 99.836% * 98.6505% (1.00 4.15 108.38) = 100.000% kept HG2 LYS+ 65 - QG LYS+ 66 6.41 +/- 0.71 0.160% * 0.2312% (0.49 0.02 27.15) = 0.000% T HD2 LYS+ 121 - QG LYS+ 66 13.37 +/- 0.79 0.002% * 0.2881% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 121 - QG LYS+ 66 14.26 +/- 0.63 0.001% * 0.2040% (0.43 0.02 0.02) = 0.000% HD3 LYS+ 74 - QG LYS+ 66 15.57 +/- 1.10 0.001% * 0.1120% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 111 - QG LYS+ 66 16.33 +/- 1.01 0.000% * 0.1320% (0.28 0.02 0.02) = 0.000% QG2 THR 26 - QG LYS+ 66 17.33 +/- 0.42 0.000% * 0.1782% (0.38 0.02 0.02) = 0.000% HG LEU 104 - QG LYS+ 66 19.17 +/- 1.43 0.000% * 0.2040% (0.43 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): 2 chemical-shift based assignments, quality = 1.0, support = 3.47, residual support = 108.4: * O T QE LYS+ 66 - QG LYS+ 66 2.21 +/- 0.13 100.000% * 99.5829% (1.00 3.47 108.38) = 100.000% kept HB3 ASN 35 - QG LYS+ 66 23.83 +/- 0.66 0.000% * 0.4171% (0.73 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 752 (4.07, 1.51, 29.56 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.47, residual support = 108.4: * T HA LYS+ 66 - QD LYS+ 66 2.78 +/- 0.41 99.996% * 99.9579% (1.00 4.47 108.38) = 100.000% kept T HA LYS+ 66 - HD2 LYS+ 121 15.73 +/- 0.70 0.004% * 0.0421% (0.09 0.02 0.02) = 0.000% Distance limit 4.79 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 = 0.944, support = 4.55, residual support = 102.0: * O T QB LYS+ 66 - QD LYS+ 66 2.25 +/- 0.13 80.192% * 73.4226% (1.00 4.46 108.38) = 92.198% kept T QB LYS+ 65 - QD LYS+ 66 3.08 +/- 0.70 19.724% * 25.2590% (0.28 5.52 27.15) = 7.802% kept HG LEU 123 - QD LYS+ 66 8.60 +/- 0.66 0.029% * 0.0914% (0.28 0.02 0.02) = 0.000% HG LEU 123 - HD2 LYS+ 121 8.10 +/- 0.61 0.044% * 0.0086% (0.03 0.02 2.31) = 0.000% T QB LYS+ 66 - HD2 LYS+ 121 11.91 +/- 0.67 0.004% * 0.0310% (0.09 0.02 0.02) = 0.000% HB VAL 41 - QD LYS+ 66 17.47 +/- 0.68 0.000% * 0.2903% (0.88 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 66 14.43 +/- 0.40 0.001% * 0.0775% (0.24 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 66 19.78 +/- 0.83 0.000% * 0.2194% (0.67 0.02 0.02) = 0.000% HG2 PRO 93 - QD LYS+ 66 20.62 +/- 1.02 0.000% * 0.2574% (0.78 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 LYS+ 121 13.85 +/- 0.58 0.002% * 0.0207% (0.06 0.02 0.02) = 0.000% HB VAL 41 - HD2 LYS+ 121 16.37 +/- 1.11 0.001% * 0.0273% (0.08 0.02 0.02) = 0.000% QB LYS+ 102 - QD LYS+ 66 21.20 +/- 0.92 0.000% * 0.1413% (0.43 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 66 20.41 +/- 1.25 0.000% * 0.0914% (0.28 0.02 0.02) = 0.000% QB LYS+ 102 - HD2 LYS+ 121 15.15 +/- 0.84 0.001% * 0.0133% (0.04 0.02 0.02) = 0.000% T QB LYS+ 65 - HD2 LYS+ 121 15.53 +/- 0.42 0.001% * 0.0086% (0.03 0.02 0.02) = 0.000% HG2 PRO 93 - HD2 LYS+ 121 20.43 +/- 0.55 0.000% * 0.0242% (0.07 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 LYS+ 121 18.85 +/- 0.44 0.000% * 0.0073% (0.02 0.02 0.02) = 0.000% HB3 PRO 52 - HD2 LYS+ 121 22.78 +/- 1.38 0.000% * 0.0086% (0.03 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 755 (1.44, 1.51, 29.56 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 4.15, residual support = 108.4: * O T QG LYS+ 66 - QD LYS+ 66 2.10 +/- 0.03 99.851% * 97.6464% (1.00 4.15 108.38) = 100.000% kept QB ALA 61 - QD LYS+ 66 7.19 +/- 0.78 0.078% * 0.3135% (0.67 0.02 0.02) = 0.000% HB3 LEU 67 - QD LYS+ 66 7.62 +/- 0.20 0.045% * 0.4149% (0.88 0.02 8.39) = 0.000% HB3 LEU 115 - QD LYS+ 66 11.26 +/- 1.18 0.005% * 0.0930% (0.20 0.02 0.02) = 0.000% HG LEU 73 - QD LYS+ 66 15.81 +/- 0.73 0.001% * 0.4149% (0.88 0.02 0.02) = 0.000% HG12 ILE 19 - QD LYS+ 66 12.96 +/- 0.71 0.002% * 0.1108% (0.24 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 66 13.84 +/- 0.66 0.001% * 0.0930% (0.20 0.02 0.02) = 0.000% QB ALA 110 - QD LYS+ 66 15.13 +/- 0.95 0.001% * 0.1526% (0.32 0.02 0.02) = 0.000% T QG LYS+ 66 - HD2 LYS+ 121 13.37 +/- 0.79 0.002% * 0.0443% (0.09 0.02 0.02) = 0.000% HB3 LEU 115 - HD2 LYS+ 121 10.54 +/- 0.30 0.006% * 0.0088% (0.02 0.02 0.02) = 0.000% HB3 LEU 67 - HD2 LYS+ 121 13.84 +/- 0.42 0.001% * 0.0391% (0.08 0.02 0.02) = 0.000% HG LEU 40 - HD2 LYS+ 121 11.74 +/- 0.91 0.004% * 0.0088% (0.02 0.02 0.02) = 0.000% HG LEU 80 - QD LYS+ 66 20.37 +/- 1.20 0.000% * 0.1764% (0.38 0.02 0.02) = 0.000% QB ALA 61 - HD2 LYS+ 121 15.32 +/- 0.32 0.001% * 0.0295% (0.06 0.02 0.02) = 0.000% QB ALA 110 - HD2 LYS+ 121 14.45 +/- 0.77 0.001% * 0.0144% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD LYS+ 66 24.59 +/- 0.91 0.000% * 0.3414% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 102 - HD2 LYS+ 121 18.35 +/- 1.08 0.000% * 0.0322% (0.07 0.02 0.02) = 0.000% HG LEU 73 - HD2 LYS+ 121 20.19 +/- 0.52 0.000% * 0.0391% (0.08 0.02 0.02) = 0.000% HG LEU 80 - HD2 LYS+ 121 23.36 +/- 1.19 0.000% * 0.0166% (0.04 0.02 0.02) = 0.000% HG12 ILE 19 - HD2 LYS+ 121 23.29 +/- 0.62 0.000% * 0.0104% (0.02 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 (0.06) kept Peak 757 (2.87, 1.51, 29.56 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.55, residual support = 108.4: * O T QE LYS+ 66 - QD LYS+ 66 2.07 +/- 0.03 99.999% * 99.5015% (1.00 3.55 108.38) = 100.000% kept T QE LYS+ 66 - HD2 LYS+ 121 14.78 +/- 1.18 0.001% * 0.0528% (0.09 0.02 0.02) = 0.000% HB3 ASN 35 - QD LYS+ 66 24.01 +/- 0.57 0.000% * 0.4073% (0.73 0.02 0.02) = 0.000% HB3 ASN 35 - HD2 LYS+ 121 23.05 +/- 0.56 0.000% * 0.0384% (0.07 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 758 (4.07, 2.87, 42.12 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 3.9, residual support = 108.4: * T HA LYS+ 66 - QE LYS+ 66 3.73 +/- 0.54 100.000% *100.0000% (1.00 3.90 108.38) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 759 (1.82, 2.87, 42.12 ppm): 9 chemical-shift based assignments, quality = 0.833, support = 4.09, residual support = 89.6: * T QB LYS+ 66 - QE LYS+ 66 3.35 +/- 0.60 53.755% * 73.0300% (1.00 3.85 108.38) = 76.853% kept QB LYS+ 65 - QE LYS+ 66 3.98 +/- 1.12 46.146% * 25.6228% (0.28 4.86 27.15) = 23.147% kept HG LEU 123 - QE LYS+ 66 9.53 +/- 1.06 0.089% * 0.1054% (0.28 0.02 0.02) = 0.000% HB VAL 41 - QE LYS+ 66 18.81 +/- 0.58 0.002% * 0.3346% (0.88 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 66 15.66 +/- 0.70 0.005% * 0.0894% (0.24 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 66 21.62 +/- 0.94 0.001% * 0.2967% (0.78 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 66 21.09 +/- 0.57 0.001% * 0.2529% (0.67 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 66 21.10 +/- 0.92 0.001% * 0.1054% (0.28 0.02 0.02) = 0.000% QB LYS+ 102 - QE LYS+ 66 22.35 +/- 0.86 0.001% * 0.1629% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 761 (1.44, 2.87, 42.12 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.47, residual support = 108.4: * O T QG LYS+ 66 - QE LYS+ 66 2.21 +/- 0.13 99.910% * 97.4755% (1.00 3.47 108.38) = 100.000% kept QB ALA 61 - QE LYS+ 66 8.00 +/- 0.81 0.054% * 0.3750% (0.67 0.02 0.02) = 0.000% HB3 LEU 67 - QE LYS+ 66 8.89 +/- 0.49 0.027% * 0.4962% (0.88 0.02 8.39) = 0.000% HB3 LEU 115 - QE LYS+ 66 12.24 +/- 0.80 0.004% * 0.1113% (0.20 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 66 17.13 +/- 0.77 0.001% * 0.4962% (0.88 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 66 14.01 +/- 1.21 0.002% * 0.1326% (0.24 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 66 15.78 +/- 0.58 0.001% * 0.1826% (0.32 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 66 15.12 +/- 0.76 0.001% * 0.1113% (0.20 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 66 21.65 +/- 1.15 0.000% * 0.2110% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 102 - QE LYS+ 66 25.89 +/- 0.89 0.000% * 0.4083% (0.73 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 762 (1.51, 2.87, 42.12 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.55, residual support = 108.4: * O T QD LYS+ 66 - QE LYS+ 66 2.07 +/- 0.03 99.682% * 98.4235% (1.00 3.55 108.38) = 99.999% kept HG2 LYS+ 65 - QE LYS+ 66 6.53 +/- 1.41 0.315% * 0.2701% (0.49 0.02 27.15) = 0.001% T HD2 LYS+ 121 - QE LYS+ 66 14.78 +/- 1.18 0.001% * 0.3365% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 121 - QE LYS+ 66 15.78 +/- 0.94 0.001% * 0.2383% (0.43 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 66 15.84 +/- 1.00 0.001% * 0.1308% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 66 16.78 +/- 1.08 0.000% * 0.1543% (0.28 0.02 0.02) = 0.000% QG2 THR 26 - QE LYS+ 66 18.06 +/- 0.78 0.000% * 0.2082% (0.38 0.02 0.02) = 0.000% HG LEU 104 - QE LYS+ 66 20.73 +/- 1.59 0.000% * 0.2383% (0.43 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 763 (2.87, 2.87, 42.12 ppm): 1 diagonal assignment: * QE LYS+ 66 - QE LYS+ 66 (1.00) 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 = 0.667, support = 1.0, residual support = 30.5: * O T HB2 PRO 68 - HA PRO 68 2.73 +/- 0.00 99.997% * 92.4237% (0.67 1.00 30.54) = 100.000% kept HG3 GLU- 100 - HA PRO 68 16.38 +/- 0.60 0.002% * 2.1692% (0.78 0.02 0.02) = 0.000% QB GLN 32 - HA PRO 68 20.67 +/- 0.64 0.001% * 2.6495% (0.96 0.02 0.02) = 0.000% T HB VAL 24 - HA PRO 68 26.64 +/- 0.53 0.000% * 2.7576% (1.00 0.02 0.02) = 0.000% Distance limit 4.94 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 = 0.667, support = 1.0, residual support = 30.5: * O T HA PRO 68 - HB2 PRO 68 2.73 +/- 0.00 100.000% * 98.0059% (0.67 1.00 30.54) = 100.000% kept T HA PRO 68 - HB VAL 24 26.64 +/- 0.53 0.000% * 1.9941% (0.68 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 767 (2.11, 2.11, 31.99 ppm): 2 diagonal assignments: HB VAL 24 - HB VAL 24 (0.68) kept * HB2 PRO 68 - HB2 PRO 68 (0.44) 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): 3 chemical-shift based assignments, quality = 1.0, support = 2.74, residual support = 49.5: * O T HB2 ASN 69 - HA ASN 69 2.60 +/- 0.12 100.000% * 99.0727% (1.00 2.74 49.53) = 100.000% kept HB2 ASP- 76 - HA ASN 69 22.33 +/- 0.76 0.000% * 0.6922% (0.96 0.02 0.02) = 0.000% HB2 ASP- 78 - HA ASN 69 26.73 +/- 0.64 0.000% * 0.2351% (0.32 0.02 0.02) = 0.000% Distance limit 4.32 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 = 2.31, residual support = 49.5: * O T HB3 ASN 69 - HA ASN 69 2.42 +/- 0.12 99.976% * 98.6010% (1.00 2.31 49.53) = 100.000% kept HB2 PHE 72 - HA ASN 69 9.91 +/- 0.29 0.022% * 0.4154% (0.49 0.02 0.02) = 0.000% QE LYS+ 74 - HA ASN 69 16.01 +/- 1.21 0.001% * 0.4660% (0.55 0.02 0.02) = 0.000% QB CYS 50 - HA ASN 69 23.50 +/- 0.77 0.000% * 0.5176% (0.61 0.02 0.02) = 0.000% Distance limit 5.12 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 = 2.74, residual support = 49.5: * O T HA ASN 69 - HB2 ASN 69 2.60 +/- 0.12 99.999% * 98.7452% (1.00 2.74 49.53) = 100.000% kept HA VAL 43 - HB2 ASN 69 17.82 +/- 0.35 0.001% * 0.5649% (0.78 0.02 0.02) = 0.000% HA HIS 22 - HB2 ASN 69 20.97 +/- 0.57 0.000% * 0.6899% (0.96 0.02 0.02) = 0.000% Distance limit 3.46 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 = 49.5: * O T HB3 ASN 69 - HB2 ASN 69 1.75 +/- 0.00 99.999% * 99.1805% (1.00 3.97 49.53) = 100.000% kept HB2 PHE 72 - HB2 ASN 69 11.63 +/- 0.33 0.001% * 0.2433% (0.49 0.02 0.02) = 0.000% QE LYS+ 74 - HB2 ASN 69 17.53 +/- 1.15 0.000% * 0.2730% (0.55 0.02 0.02) = 0.000% QB CYS 50 - HB2 ASN 69 25.24 +/- 0.76 0.000% * 0.3032% (0.61 0.02 0.02) = 0.000% Distance limit 2.41 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 = 2.31, residual support = 49.5: * O T HA ASN 69 - HB3 ASN 69 2.42 +/- 0.12 99.999% * 98.5175% (1.00 2.31 49.53) = 100.000% kept HA VAL 43 - HB3 ASN 69 18.59 +/- 0.34 0.001% * 0.6674% (0.78 0.02 0.02) = 0.000% HA HIS 22 - HB3 ASN 69 22.00 +/- 0.57 0.000% * 0.8151% (0.96 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 775 (2.90, 2.81, 37.49 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 49.5: * O T HB2 ASN 69 - HB3 ASN 69 1.75 +/- 0.00 100.000% * 99.3587% (1.00 3.97 49.53) = 100.000% kept HB2 ASP- 76 - HB3 ASN 69 24.44 +/- 0.78 0.000% * 0.4787% (0.96 0.02 0.02) = 0.000% HB2 ASP- 78 - HB3 ASN 69 28.87 +/- 0.72 0.000% * 0.1626% (0.32 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): 2 diagonal assignments: * HA VAL 70 - HA VAL 70 (1.00) kept HB2 SER 82 - HB2 SER 82 (0.08) kept Peak 778 (2.20, 4.01, 61.79 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 73.7: * O T HB VAL 70 - HA VAL 70 2.73 +/- 0.36 99.871% * 98.3802% (1.00 4.00 73.66) = 100.000% kept T QG GLN 17 - HA VAL 70 10.32 +/- 0.79 0.055% * 0.4822% (0.98 0.02 0.02) = 0.000% HB2 GLU- 25 - HB2 SER 82 10.04 +/- 0.71 0.061% * 0.1126% (0.23 0.02 0.02) = 0.000% HB2 MET 96 - HA VAL 70 15.99 +/- 0.30 0.003% * 0.2686% (0.55 0.02 0.02) = 0.000% HB2 MET 96 - HB2 SER 82 13.63 +/- 0.83 0.008% * 0.0697% (0.14 0.02 0.02) = 0.000% HB2 GLU- 25 - HA VAL 70 19.85 +/- 0.40 0.001% * 0.4341% (0.88 0.02 0.02) = 0.000% T QG GLN 17 - HB2 SER 82 20.98 +/- 1.19 0.001% * 0.1251% (0.25 0.02 0.02) = 0.000% T HB VAL 70 - HB2 SER 82 22.53 +/- 0.85 0.000% * 0.1276% (0.26 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 779 (0.86, 4.01, 61.79 ppm): 12 chemical-shift based assignments, quality = 0.995, support = 5.01, residual support = 72.4: * O T QG1 VAL 70 - HA VAL 70 2.72 +/- 0.35 95.519% * 55.5867% (1.00 5.02 73.66) = 96.935% kept QD1 LEU 71 - HA VAL 70 5.61 +/- 0.65 3.844% * 43.6406% (0.84 4.72 33.34) = 3.063% kept QD1 LEU 123 - HA VAL 70 6.78 +/- 0.80 0.549% * 0.1849% (0.84 0.02 0.02) = 0.002% T QG1 VAL 18 - HA VAL 70 11.38 +/- 0.80 0.024% * 0.2116% (0.96 0.02 0.02) = 0.000% HB3 LEU 63 - HA VAL 70 10.03 +/- 0.26 0.044% * 0.0615% (0.28 0.02 0.02) = 0.000% HB3 LEU 104 - HA VAL 70 13.45 +/- 0.77 0.008% * 0.0719% (0.32 0.02 0.02) = 0.000% T QG1 VAL 18 - HB2 SER 82 15.15 +/- 0.76 0.004% * 0.0549% (0.25 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 SER 82 15.50 +/- 1.26 0.004% * 0.0480% (0.22 0.02 0.02) = 0.000% T QG1 VAL 70 - HB2 SER 82 19.66 +/- 0.85 0.001% * 0.0574% (0.26 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 SER 82 20.93 +/- 1.07 0.001% * 0.0480% (0.22 0.02 0.02) = 0.000% HB3 LEU 104 - HB2 SER 82 21.10 +/- 1.05 0.001% * 0.0186% (0.08 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 SER 82 24.27 +/- 0.65 0.000% * 0.0160% (0.07 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.01 A, kept. Peak 780 (0.19, 4.01, 61.79 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 4.0, residual support = 73.7: * O T QG2 VAL 70 - HA VAL 70 2.44 +/- 0.19 99.999% * 99.8705% (0.61 4.00 73.66) = 100.000% kept T QG2 VAL 70 - HB2 SER 82 17.22 +/- 0.78 0.001% * 0.1295% (0.16 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 781 (4.01, 2.20, 34.17 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 73.7: * O T HA VAL 70 - HB VAL 70 2.73 +/- 0.36 95.267% * 98.0728% (1.00 4.00 73.66) = 99.998% kept HA VAL 18 - QG GLN 17 4.96 +/- 0.65 4.541% * 0.0387% (0.08 0.02 42.06) = 0.002% HA VAL 18 - HB VAL 70 10.22 +/- 1.21 0.070% * 0.2106% (0.43 0.02 0.02) = 0.000% HA GLN 116 - HB VAL 70 11.95 +/- 0.96 0.023% * 0.4904% (1.00 0.02 0.02) = 0.000% T HA VAL 70 - QG GLN 17 10.32 +/- 0.79 0.051% * 0.0901% (0.18 0.02 0.02) = 0.000% HB2 SER 37 - HB VAL 70 10.91 +/- 1.24 0.026% * 0.0970% (0.20 0.02 0.02) = 0.000% HA LYS+ 33 - HB VAL 70 14.24 +/- 1.14 0.005% * 0.3561% (0.73 0.02 0.02) = 0.000% HA GLN 116 - QG GLN 17 14.16 +/- 0.84 0.006% * 0.0901% (0.18 0.02 0.02) = 0.000% HA GLU- 29 - HB VAL 70 17.90 +/- 0.88 0.001% * 0.2387% (0.49 0.02 0.02) = 0.000% HA LYS+ 33 - QG GLN 17 17.16 +/- 1.20 0.002% * 0.0654% (0.13 0.02 0.02) = 0.000% HB2 SER 37 - QG GLN 17 15.31 +/- 1.11 0.004% * 0.0178% (0.04 0.02 0.02) = 0.000% HA GLU- 29 - QG GLN 17 18.09 +/- 1.40 0.002% * 0.0438% (0.09 0.02 0.02) = 0.000% T HB2 SER 82 - HB VAL 70 22.53 +/- 0.85 0.000% * 0.1592% (0.32 0.02 0.02) = 0.000% T HB2 SER 82 - QG GLN 17 20.98 +/- 1.19 0.001% * 0.0292% (0.06 0.02 0.02) = 0.000% Distance limit 3.79 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 = 4.76, residual support = 73.7: * O T QG1 VAL 70 - HB VAL 70 2.13 +/- 0.01 98.340% * 98.3437% (1.00 4.76 73.66) = 99.996% kept QD1 LEU 123 - HB VAL 70 4.94 +/- 0.85 0.960% * 0.3453% (0.84 0.02 0.02) = 0.003% QD1 LEU 71 - HB VAL 70 7.06 +/- 0.55 0.092% * 0.3453% (0.84 0.02 33.34) = 0.000% QG1 VAL 18 - QG GLN 17 5.52 +/- 0.58 0.420% * 0.0726% (0.18 0.02 42.06) = 0.000% HB3 LEU 63 - HB VAL 70 7.73 +/- 1.07 0.060% * 0.1150% (0.28 0.02 0.02) = 0.000% QD1 LEU 71 - QG GLN 17 7.77 +/- 1.20 0.081% * 0.0634% (0.15 0.02 0.02) = 0.000% QG1 VAL 18 - HB VAL 70 10.68 +/- 1.17 0.008% * 0.3953% (0.96 0.02 0.02) = 0.000% T QG1 VAL 70 - QG GLN 17 8.99 +/- 0.66 0.019% * 0.0760% (0.18 0.02 0.02) = 0.000% QD1 LEU 123 - QG GLN 17 10.83 +/- 1.07 0.007% * 0.0634% (0.15 0.02 0.02) = 0.000% HB3 LEU 104 - HB VAL 70 12.31 +/- 0.94 0.003% * 0.1342% (0.32 0.02 0.02) = 0.000% HB3 LEU 63 - QG GLN 17 10.13 +/- 0.89 0.010% * 0.0211% (0.05 0.02 0.02) = 0.000% HB3 LEU 104 - QG GLN 17 19.71 +/- 1.05 0.000% * 0.0247% (0.06 0.02 0.02) = 0.000% Distance limit 3.21 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 = 0.607, support = 4.0, residual support = 73.7: * O T QG2 VAL 70 - HB VAL 70 2.13 +/- 0.01 99.976% * 99.9082% (0.61 4.00 73.66) = 100.000% kept T QG2 VAL 70 - QG GLN 17 8.69 +/- 0.65 0.024% * 0.0918% (0.11 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 785 (4.01, 0.86, 24.07 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.02, residual support = 73.7: * O T HA VAL 70 - QG1 VAL 70 2.72 +/- 0.35 99.726% * 98.7553% (1.00 5.02 73.66) = 99.999% kept HA GLN 116 - QG1 VAL 70 9.69 +/- 0.33 0.071% * 0.3933% (1.00 0.02 0.02) = 0.000% T HA VAL 18 - QG1 VAL 70 9.32 +/- 0.76 0.119% * 0.1689% (0.43 0.02 0.02) = 0.000% HB2 SER 37 - QG1 VAL 70 9.59 +/- 0.65 0.065% * 0.0778% (0.20 0.02 0.02) = 0.000% HA LYS+ 33 - QG1 VAL 70 12.52 +/- 0.41 0.013% * 0.2856% (0.73 0.02 0.02) = 0.000% HA GLU- 29 - QG1 VAL 70 15.78 +/- 0.36 0.004% * 0.1914% (0.49 0.02 0.02) = 0.000% T HB2 SER 82 - QG1 VAL 70 19.66 +/- 0.85 0.001% * 0.1277% (0.32 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 786 (2.20, 0.86, 24.07 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.76, residual support = 73.7: * O T HB VAL 70 - QG1 VAL 70 2.13 +/- 0.01 99.978% * 98.9975% (1.00 4.76 73.66) = 100.000% kept T QG GLN 17 - QG1 VAL 70 8.99 +/- 0.66 0.020% * 0.4080% (0.98 0.02 0.02) = 0.000% HB2 MET 96 - QG1 VAL 70 12.70 +/- 0.45 0.002% * 0.2273% (0.55 0.02 0.02) = 0.000% HB2 GLU- 25 - QG1 VAL 70 18.25 +/- 0.56 0.000% * 0.3673% (0.88 0.02 0.02) = 0.000% Distance limit 3.18 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 = 0.607, support = 5.02, residual support = 73.7: * O T QG2 VAL 70 - QG1 VAL 70 2.07 +/- 0.04 100.000% *100.0000% (0.61 5.02 73.66) = 100.000% kept Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 789 (4.01, 0.19, 22.28 ppm): 7 chemical-shift based assignments, quality = 0.406, support = 4.0, residual support = 73.7: * O T HA VAL 70 - QG2 VAL 70 2.44 +/- 0.19 99.750% * 98.4421% (0.41 4.00 73.66) = 99.999% kept HA VAL 18 - QG2 VAL 70 8.02 +/- 0.65 0.113% * 0.2114% (0.17 0.02 0.02) = 0.000% HA GLN 116 - QG2 VAL 70 9.99 +/- 0.38 0.024% * 0.4922% (0.41 0.02 0.02) = 0.000% HB2 SER 37 - QG2 VAL 70 8.14 +/- 0.65 0.091% * 0.0974% (0.08 0.02 0.02) = 0.000% HA LYS+ 33 - QG2 VAL 70 10.66 +/- 0.46 0.017% * 0.3574% (0.30 0.02 0.02) = 0.000% HA GLU- 29 - QG2 VAL 70 13.48 +/- 0.47 0.004% * 0.2396% (0.20 0.02 0.02) = 0.000% T HB2 SER 82 - QG2 VAL 70 17.22 +/- 0.78 0.001% * 0.1598% (0.13 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 790 (2.20, 0.19, 22.28 ppm): 4 chemical-shift based assignments, quality = 0.406, support = 4.0, residual support = 73.7: * O T HB VAL 70 - QG2 VAL 70 2.13 +/- 0.01 99.970% * 98.8099% (0.41 4.00 73.66) = 100.000% kept T QG GLN 17 - QG2 VAL 70 8.69 +/- 0.65 0.024% * 0.4843% (0.40 0.02 0.02) = 0.000% HB2 MET 96 - QG2 VAL 70 10.91 +/- 0.26 0.006% * 0.2698% (0.22 0.02 0.02) = 0.000% HB2 GLU- 25 - QG2 VAL 70 15.95 +/- 0.41 0.001% * 0.4360% (0.36 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 791 (0.86, 0.19, 22.28 ppm): 6 chemical-shift based assignments, quality = 0.406, support = 5.02, residual support = 73.7: * O T QG1 VAL 70 - QG2 VAL 70 2.07 +/- 0.04 97.753% * 98.7304% (0.41 5.02 73.66) = 99.993% kept QD1 LEU 123 - QG2 VAL 70 4.46 +/- 0.82 1.640% * 0.3284% (0.34 0.02 0.02) = 0.006% QD1 LEU 71 - QG2 VAL 70 5.15 +/- 0.41 0.479% * 0.3284% (0.34 0.02 33.34) = 0.002% QG1 VAL 18 - QG2 VAL 70 8.41 +/- 0.87 0.029% * 0.3759% (0.39 0.02 0.02) = 0.000% HB3 LEU 63 - QG2 VAL 70 6.79 +/- 0.31 0.084% * 0.1093% (0.11 0.02 0.02) = 0.000% HB3 LEU 104 - QG2 VAL 70 9.26 +/- 0.71 0.015% * 0.1276% (0.13 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 792 (0.19, 0.19, 22.28 ppm): 1 diagonal assignment: * QG2 VAL 70 - QG2 VAL 70 (0.25) 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): 6 chemical-shift based assignments, quality = 1.0, support = 5.41, residual support = 138.3: * O T HB2 LEU 71 - HA LEU 71 2.90 +/- 0.18 99.684% * 98.8541% (1.00 5.41 138.32) = 99.999% kept HB3 GLN 17 - HA LEU 71 8.41 +/- 0.95 0.225% * 0.1371% (0.38 0.02 0.02) = 0.000% QB LYS+ 65 - HA LEU 71 10.40 +/- 0.36 0.050% * 0.3636% (1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA LEU 71 10.88 +/- 0.29 0.038% * 0.0861% (0.24 0.02 0.02) = 0.000% QB LYS+ 102 - HA LEU 71 16.88 +/- 1.01 0.003% * 0.3373% (0.92 0.02 0.02) = 0.000% HG2 PRO 93 - HA LEU 71 23.95 +/- 1.03 0.000% * 0.2216% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 795 (1.20, 4.65, 54.05 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.41, residual support = 138.3: * O T HB3 LEU 71 - HA LEU 71 2.66 +/- 0.19 99.996% * 99.0746% (1.00 4.41 138.32) = 100.000% kept HD2 LYS+ 112 - HA LEU 71 17.20 +/- 0.33 0.001% * 0.4401% (0.98 0.02 0.02) = 0.000% QG2 THR 94 - HA LEU 71 16.60 +/- 0.27 0.002% * 0.2185% (0.49 0.02 0.02) = 0.000% HB3 LYS+ 112 - HA LEU 71 20.03 +/- 0.48 0.001% * 0.1929% (0.43 0.02 0.02) = 0.000% HG3 LYS+ 111 - HA LEU 71 25.46 +/- 0.61 0.000% * 0.0738% (0.16 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 796 (0.86, 4.65, 54.05 ppm): 5 chemical-shift based assignments, quality = 0.983, support = 4.05, residual support = 127.4: * T QD1 LEU 71 - HA LEU 71 3.55 +/- 0.41 88.335% * 50.5851% (1.00 3.99 138.32) = 89.636% kept QG1 VAL 70 - HA LEU 71 5.31 +/- 0.46 10.578% * 48.8231% (0.84 4.61 33.34) = 10.360% kept QD1 LEU 123 - HA LEU 71 8.83 +/- 0.79 0.456% * 0.2536% (1.00 0.02 0.02) = 0.002% QG1 VAL 18 - HA LEU 71 8.56 +/- 0.67 0.617% * 0.1691% (0.67 0.02 0.02) = 0.002% HB3 LEU 104 - HA LEU 71 15.90 +/- 0.83 0.014% * 0.1691% (0.67 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 797 (0.96, 4.65, 54.05 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.1, residual support = 138.3: * T QD2 LEU 71 - HA LEU 71 2.13 +/- 0.35 97.469% * 99.0086% (1.00 5.10 138.32) = 99.998% kept QD1 LEU 67 - HA LEU 71 4.89 +/- 1.20 2.492% * 0.0638% (0.16 0.02 0.02) = 0.002% QG2 ILE 119 - HA LEU 71 8.80 +/- 0.24 0.033% * 0.2818% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA LEU 71 12.37 +/- 0.71 0.004% * 0.1667% (0.43 0.02 0.02) = 0.000% QD1 ILE 103 - HA LEU 71 14.98 +/- 0.49 0.001% * 0.3711% (0.96 0.02 0.02) = 0.000% QG2 ILE 103 - HA LEU 71 15.94 +/- 0.33 0.001% * 0.1079% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 798 (4.65, 1.80, 44.15 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 5.41, residual support = 138.3: * O T HA LEU 71 - HB2 LEU 71 2.90 +/- 0.18 100.000% *100.0000% (1.00 5.41 138.32) = 100.000% kept Distance limit 4.33 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): 5 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 138.3: * O T HB3 LEU 71 - HB2 LEU 71 1.75 +/- 0.00 100.000% * 99.1782% (1.00 4.97 138.32) = 100.000% kept QG2 THR 94 - HB2 LEU 71 16.40 +/- 0.57 0.000% * 0.1941% (0.49 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB2 LEU 71 18.98 +/- 0.45 0.000% * 0.3908% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 112 - HB2 LEU 71 21.72 +/- 0.50 0.000% * 0.1713% (0.43 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB2 LEU 71 26.67 +/- 0.78 0.000% * 0.0656% (0.16 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 801 (0.86, 1.80, 44.15 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.93, residual support = 138.3: * O T QD1 LEU 71 - HB2 LEU 71 2.27 +/- 0.11 99.697% * 98.7310% (1.00 4.93 138.32) = 99.999% kept QG1 VAL 70 - HB2 LEU 71 6.16 +/- 0.30 0.262% * 0.3344% (0.84 0.02 33.34) = 0.001% QD1 LEU 123 - HB2 LEU 71 9.77 +/- 0.90 0.018% * 0.4004% (1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HB2 LEU 71 9.71 +/- 0.86 0.021% * 0.2671% (0.67 0.02 0.02) = 0.000% HB3 LEU 104 - HB2 LEU 71 15.03 +/- 0.79 0.001% * 0.2671% (0.67 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 802 (0.96, 1.80, 44.15 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 138.3: * O T QD2 LEU 71 - HB2 LEU 71 3.20 +/- 0.02 98.077% * 99.0697% (1.00 5.44 138.32) = 99.998% kept QD1 LEU 67 - HB2 LEU 71 6.53 +/- 0.72 1.761% * 0.0599% (0.16 0.02 0.02) = 0.001% QG2 ILE 119 - HB2 LEU 71 9.88 +/- 0.31 0.117% * 0.2645% (0.73 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 LEU 71 13.96 +/- 0.91 0.016% * 0.3482% (0.96 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 LEU 71 13.28 +/- 0.70 0.020% * 0.1565% (0.43 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 LEU 71 15.06 +/- 0.68 0.010% * 0.1013% (0.28 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 803 (4.65, 1.20, 44.15 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.41, residual support = 138.3: * O T HA LEU 71 - HB3 LEU 71 2.66 +/- 0.19 100.000% *100.0000% (1.00 4.41 138.32) = 100.000% kept Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 804 (1.80, 1.20, 44.15 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 138.3: * O T HB2 LEU 71 - HB3 LEU 71 1.75 +/- 0.00 99.996% * 98.7550% (1.00 4.97 138.32) = 100.000% kept HB3 GLN 17 - HB3 LEU 71 10.63 +/- 1.08 0.003% * 0.1490% (0.38 0.02 0.02) = 0.000% QB LYS+ 65 - HB3 LEU 71 12.63 +/- 0.42 0.001% * 0.3950% (1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB3 LEU 71 15.92 +/- 1.32 0.000% * 0.3665% (0.92 0.02 0.02) = 0.000% QB LYS+ 66 - HB3 LEU 71 12.83 +/- 0.20 0.001% * 0.0936% (0.24 0.02 0.02) = 0.000% HG2 PRO 93 - HB3 LEU 71 25.10 +/- 1.05 0.000% * 0.2408% (0.61 0.02 0.02) = 0.000% Distance limit 3.01 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): 5 chemical-shift based assignments, quality = 1.0, support = 3.68, residual support = 138.3: * O T QD1 LEU 71 - HB3 LEU 71 2.63 +/- 0.39 98.903% * 98.3053% (1.00 3.68 138.32) = 99.995% kept QG1 VAL 70 - HB3 LEU 71 6.02 +/- 0.31 0.983% * 0.4467% (0.84 0.02 33.34) = 0.005% QD1 LEU 123 - HB3 LEU 71 9.83 +/- 0.85 0.062% * 0.5347% (1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HB3 LEU 71 10.01 +/- 0.76 0.048% * 0.3567% (0.67 0.02 0.02) = 0.000% HB3 LEU 104 - HB3 LEU 71 15.55 +/- 1.12 0.003% * 0.3567% (0.67 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 807 (0.96, 1.20, 44.15 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 138.3: * O T QD2 LEU 71 - HB3 LEU 71 2.42 +/- 0.10 99.502% * 98.8629% (1.00 4.44 138.32) = 100.000% kept QD1 LEU 67 - HB3 LEU 71 6.28 +/- 0.87 0.470% * 0.0732% (0.16 0.02 0.02) = 0.000% QG2 ILE 119 - HB3 LEU 71 10.06 +/- 0.28 0.020% * 0.3233% (0.73 0.02 0.02) = 0.000% QD1 ILE 103 - HB3 LEU 71 14.67 +/- 0.58 0.002% * 0.4256% (0.96 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB3 LEU 71 13.72 +/- 0.85 0.004% * 0.1912% (0.43 0.02 0.02) = 0.000% QG2 ILE 103 - HB3 LEU 71 15.68 +/- 0.55 0.001% * 0.1238% (0.28 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 808 (4.65, 0.86, 26.50 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 3.99, residual support = 138.3: * T HA LEU 71 - QD1 LEU 71 3.55 +/- 0.41 100.000% *100.0000% (1.00 3.99 138.32) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 809 (1.80, 0.86, 26.50 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.93, residual support = 138.3: * O T HB2 LEU 71 - QD1 LEU 71 2.27 +/- 0.11 99.951% * 98.7443% (1.00 4.93 138.32) = 100.000% kept HB3 GLN 17 - QD1 LEU 71 8.94 +/- 1.14 0.035% * 0.1503% (0.38 0.02 0.02) = 0.000% QB LYS+ 65 - QD1 LEU 71 11.33 +/- 0.72 0.007% * 0.3985% (1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QD1 LEU 71 13.79 +/- 1.09 0.002% * 0.3697% (0.92 0.02 0.02) = 0.000% QB LYS+ 66 - QD1 LEU 71 11.97 +/- 0.62 0.005% * 0.0944% (0.24 0.02 0.02) = 0.000% HG2 PRO 93 - QD1 LEU 71 21.20 +/- 1.35 0.000% * 0.2429% (0.61 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 810 (1.20, 0.86, 26.50 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.68, residual support = 138.3: * O T HB3 LEU 71 - QD1 LEU 71 2.63 +/- 0.39 99.989% * 98.8913% (1.00 3.68 138.32) = 100.000% kept QG2 THR 94 - QD1 LEU 71 14.61 +/- 0.89 0.006% * 0.2618% (0.49 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD1 LEU 71 16.98 +/- 0.94 0.003% * 0.5273% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 112 - QD1 LEU 71 19.41 +/- 0.96 0.001% * 0.2311% (0.43 0.02 0.02) = 0.000% HG3 LYS+ 111 - QD1 LEU 71 23.56 +/- 1.23 0.000% * 0.0885% (0.16 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 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): 6 chemical-shift based assignments, quality = 1.0, support = 4.12, residual support = 138.3: * O T QD2 LEU 71 - QD1 LEU 71 2.00 +/- 0.06 99.800% * 98.7747% (1.00 4.12 138.32) = 100.000% kept QD1 LEU 67 - QD1 LEU 71 6.66 +/- 1.00 0.183% * 0.0789% (0.16 0.02 0.02) = 0.000% QG2 ILE 119 - QD1 LEU 71 9.66 +/- 0.65 0.009% * 0.3484% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 74 - QD1 LEU 71 10.99 +/- 1.22 0.005% * 0.2061% (0.43 0.02 0.02) = 0.000% QD1 ILE 103 - QD1 LEU 71 12.58 +/- 0.90 0.002% * 0.4586% (0.96 0.02 0.02) = 0.000% QG2 ILE 103 - QD1 LEU 71 13.73 +/- 0.75 0.001% * 0.1334% (0.28 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.00 A, kept. Peak 813 (4.65, 0.96, 23.45 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 5.1, residual support = 138.3: * T HA LEU 71 - QD2 LEU 71 2.13 +/- 0.35 100.000% *100.0000% (1.00 5.10 138.32) = 100.000% kept Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 814 (1.80, 0.96, 23.45 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 138.3: * O T HB2 LEU 71 - QD2 LEU 71 3.20 +/- 0.02 98.503% * 98.8603% (1.00 5.44 138.32) = 99.998% kept HB3 GLN 17 - QD2 LEU 71 7.07 +/- 1.00 1.262% * 0.1364% (0.38 0.02 0.02) = 0.002% QB LYS+ 65 - QD2 LEU 71 9.64 +/- 0.40 0.137% * 0.3616% (1.00 0.02 0.02) = 0.001% QB LYS+ 66 - QD2 LEU 71 10.46 +/- 0.40 0.084% * 0.0857% (0.24 0.02 0.02) = 0.000% QB LYS+ 102 - QD2 LEU 71 14.83 +/- 1.23 0.012% * 0.3355% (0.92 0.02 0.02) = 0.000% HG2 PRO 93 - QD2 LEU 71 20.87 +/- 1.24 0.001% * 0.2204% (0.61 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 815 (1.20, 0.96, 23.45 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 138.3: * O T HB3 LEU 71 - QD2 LEU 71 2.42 +/- 0.10 99.995% * 99.0805% (1.00 4.44 138.32) = 100.000% kept HD2 LYS+ 112 - QD2 LEU 71 15.71 +/- 0.59 0.001% * 0.4373% (0.98 0.02 0.02) = 0.000% QG2 THR 94 - QD2 LEU 71 14.71 +/- 1.05 0.002% * 0.2172% (0.49 0.02 0.02) = 0.000% HB3 LYS+ 112 - QD2 LEU 71 18.20 +/- 0.65 0.001% * 0.1916% (0.43 0.02 0.02) = 0.000% HG3 LYS+ 111 - QD2 LEU 71 22.69 +/- 0.88 0.000% * 0.0734% (0.16 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 816 (0.86, 0.96, 23.45 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.12, residual support = 138.3: * O T QD1 LEU 71 - QD2 LEU 71 2.00 +/- 0.06 99.749% * 98.4841% (1.00 4.12 138.32) = 99.999% kept QG1 VAL 70 - QD2 LEU 71 5.88 +/- 0.38 0.183% * 0.3995% (0.84 0.02 33.34) = 0.001% QG1 VAL 18 - QD2 LEU 71 7.35 +/- 0.72 0.053% * 0.3190% (0.67 0.02 0.02) = 0.000% QD1 LEU 123 - QD2 LEU 71 8.94 +/- 0.65 0.014% * 0.4783% (1.00 0.02 0.02) = 0.000% HB3 LEU 104 - QD2 LEU 71 14.66 +/- 1.18 0.001% * 0.3190% (0.67 0.02 0.02) = 0.000% Distance limit 2.59 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 (0.30) kept Peak 819 (2.83, 5.27, 56.60 ppm): 2 chemical-shift based assignments, quality = 0.364, support = 3.76, residual support = 80.3: * O T HB2 PHE 72 - HA PHE 72 2.71 +/- 0.02 99.238% * 99.6135% (0.36 3.76 80.32) = 99.997% kept HA ALA 64 - HA PHE 72 6.12 +/- 0.21 0.762% * 0.3865% (0.27 0.02 38.84) = 0.003% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 820 (2.28, 5.27, 56.60 ppm): 7 chemical-shift based assignments, quality = 0.397, support = 4.0, residual support = 80.3: * O T HB3 PHE 72 - HA PHE 72 3.05 +/- 0.01 99.538% * 97.2704% (0.40 4.00 80.32) = 99.997% kept QG GLU- 15 - HA PHE 72 9.16 +/- 0.94 0.169% * 0.6565% (0.54 0.02 0.02) = 0.001% HB2 ASP- 44 - HA PHE 72 8.88 +/- 0.52 0.175% * 0.5911% (0.48 0.02 0.02) = 0.001% QG GLU- 14 - HA PHE 72 11.97 +/- 1.63 0.052% * 0.5594% (0.46 0.02 0.02) = 0.000% HG12 ILE 119 - HA PHE 72 10.53 +/- 0.24 0.059% * 0.1102% (0.09 0.02 7.47) = 0.000% QB MET 11 - HA PHE 72 18.15 +/- 2.75 0.006% * 0.4062% (0.33 0.02 0.02) = 0.000% QG GLN 90 - HA PHE 72 20.34 +/- 0.76 0.001% * 0.4062% (0.33 0.02 0.02) = 0.000% Distance limit 3.57 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 = 0.364, support = 3.76, residual support = 80.3: * O T HA PHE 72 - HB2 PHE 72 2.71 +/- 0.02 100.000% *100.0000% (0.36 3.76 80.32) = 100.000% kept Distance limit 4.17 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 (0.44) kept Peak 823 (2.28, 2.83, 40.30 ppm): 7 chemical-shift based assignments, quality = 0.484, support = 3.63, residual support = 80.3: * O T HB3 PHE 72 - HB2 PHE 72 1.75 +/- 0.00 99.975% * 97.0024% (0.48 3.63 80.32) = 100.000% kept HB2 ASP- 44 - HB2 PHE 72 8.08 +/- 0.56 0.011% * 0.6491% (0.59 0.02 0.02) = 0.000% QG GLU- 15 - HB2 PHE 72 8.88 +/- 0.83 0.007% * 0.7210% (0.65 0.02 0.02) = 0.000% QG GLU- 14 - HB2 PHE 72 10.86 +/- 1.48 0.003% * 0.6144% (0.56 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 PHE 72 9.88 +/- 0.26 0.003% * 0.1210% (0.11 0.02 7.47) = 0.000% QB MET 11 - HB2 PHE 72 17.54 +/- 2.88 0.000% * 0.4461% (0.40 0.02 0.02) = 0.000% QG GLN 90 - HB2 PHE 72 20.51 +/- 0.74 0.000% * 0.4461% (0.40 0.02 0.02) = 0.000% Distance limit 2.86 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 = 0.397, support = 4.0, residual support = 80.3: * O T HA PHE 72 - HB3 PHE 72 3.05 +/- 0.01 100.000% *100.0000% (0.40 4.00 80.32) = 100.000% kept Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 825 (2.83, 2.28, 40.30 ppm): 2 chemical-shift based assignments, quality = 0.484, support = 3.63, residual support = 80.3: * O T HB2 PHE 72 - HB3 PHE 72 1.75 +/- 0.00 99.369% * 99.5998% (0.48 3.63 80.32) = 99.997% kept HA ALA 64 - HB3 PHE 72 4.12 +/- 0.24 0.631% * 0.4002% (0.35 0.02 38.84) = 0.003% Distance limit 2.97 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 (0.53) 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): 7 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 137.6: * O T HB2 LEU 73 - HA LEU 73 2.40 +/- 0.07 99.993% * 98.3773% (1.00 5.00 137.63) = 100.000% kept QD LYS+ 99 - HA LEU 73 12.72 +/- 0.70 0.005% * 0.3287% (0.84 0.02 0.02) = 0.000% QD LYS+ 106 - HA LEU 73 17.85 +/- 0.31 0.001% * 0.3473% (0.88 0.02 0.02) = 0.000% HB2 LEU 123 - HA LEU 73 16.93 +/- 0.70 0.001% * 0.1477% (0.38 0.02 0.02) = 0.000% HB3 MET 92 - HA LEU 73 20.39 +/- 0.86 0.000% * 0.3633% (0.92 0.02 0.02) = 0.000% HG3 PRO 93 - HA LEU 73 19.19 +/- 1.06 0.000% * 0.1278% (0.32 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LEU 73 24.17 +/- 0.84 0.000% * 0.3080% (0.78 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 829 (1.38, 5.57, 52.40 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.39, residual support = 137.6: * O T HB3 LEU 73 - HA LEU 73 2.72 +/- 0.31 99.356% * 97.3178% (1.00 4.39 137.63) = 99.997% kept HB VAL 42 - HA LEU 73 6.61 +/- 0.12 0.586% * 0.4349% (0.98 0.02 2.49) = 0.003% HG3 LYS+ 65 - HA LEU 73 11.67 +/- 0.81 0.019% * 0.4349% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA LEU 73 11.84 +/- 0.63 0.019% * 0.4096% (0.92 0.02 0.02) = 0.000% QB ALA 12 - HA LEU 73 14.10 +/- 2.43 0.016% * 0.1665% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA LEU 73 18.18 +/- 0.36 0.001% * 0.3706% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA LEU 73 19.54 +/- 0.80 0.001% * 0.4415% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LEU 73 19.25 +/- 0.62 0.001% * 0.4242% (0.96 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 830 (0.58, 5.57, 52.40 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 137.6: * T QD1 LEU 73 - HA LEU 73 3.98 +/- 0.11 97.740% * 98.8808% (1.00 5.00 137.63) = 99.994% kept QD2 LEU 80 - HA LEU 73 7.79 +/- 0.36 1.781% * 0.2399% (0.61 0.02 0.02) = 0.004% T QD1 LEU 63 - HA LEU 73 11.48 +/- 0.38 0.179% * 0.3955% (1.00 0.02 0.02) = 0.001% QD2 LEU 115 - HA LEU 73 12.33 +/- 0.79 0.122% * 0.2638% (0.67 0.02 0.02) = 0.000% QD2 LEU 63 - HA LEU 73 12.08 +/- 0.24 0.129% * 0.1100% (0.28 0.02 0.02) = 0.000% T QD1 LEU 104 - HA LEU 73 14.30 +/- 0.71 0.049% * 0.1100% (0.28 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 831 (0.78, 5.57, 52.40 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.39, residual support = 137.6: * T QD2 LEU 73 - HA LEU 73 3.20 +/- 0.13 99.621% * 99.3108% (1.00 5.39 137.63) = 99.999% kept HG LEU 31 - HA LEU 73 10.20 +/- 0.57 0.100% * 0.3402% (0.92 0.02 1.29) = 0.000% QG1 VAL 41 - HA LEU 73 8.60 +/- 0.33 0.271% * 0.0606% (0.16 0.02 0.02) = 0.000% QD1 ILE 56 - HA LEU 73 15.48 +/- 0.43 0.008% * 0.2884% (0.78 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.09 A, kept. Peak 832 (5.57, 1.70, 46.21 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 5.0, residual support = 137.6: * O T HA LEU 73 - HB2 LEU 73 2.40 +/- 0.07 100.000% *100.0000% (1.00 5.00 137.63) = 100.000% kept Distance limit 4.44 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): 8 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 137.6: * O T HB3 LEU 73 - HB2 LEU 73 1.75 +/- 0.00 99.971% * 97.2433% (1.00 4.26 137.63) = 100.000% kept HB VAL 42 - HB2 LEU 73 7.02 +/- 0.29 0.025% * 0.4470% (0.98 0.02 2.49) = 0.000% HG3 LYS+ 33 - HB2 LEU 73 10.35 +/- 0.98 0.003% * 0.4210% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 65 - HB2 LEU 73 13.86 +/- 0.88 0.000% * 0.4470% (0.98 0.02 0.02) = 0.000% QB ALA 12 - HB2 LEU 73 15.23 +/- 2.55 0.000% * 0.1712% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 102 - HB2 LEU 73 18.07 +/- 0.87 0.000% * 0.4537% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HB2 LEU 73 17.73 +/- 0.44 0.000% * 0.3809% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB2 LEU 73 20.68 +/- 0.54 0.000% * 0.4360% (0.96 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 835 (0.58, 1.70, 46.21 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.99, residual support = 137.6: * O T QD1 LEU 73 - HB2 LEU 73 2.28 +/- 0.09 99.709% * 98.8788% (1.00 4.99 137.63) = 99.999% kept QD2 LEU 80 - HB2 LEU 73 6.44 +/- 0.75 0.280% * 0.2403% (0.61 0.02 0.02) = 0.001% T QD1 LEU 63 - HB2 LEU 73 12.68 +/- 0.43 0.004% * 0.3963% (1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 LEU 73 12.95 +/- 0.76 0.003% * 0.2643% (0.67 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 LEU 73 13.26 +/- 0.37 0.003% * 0.1102% (0.28 0.02 0.02) = 0.000% T QD1 LEU 104 - HB2 LEU 73 13.79 +/- 0.83 0.002% * 0.1102% (0.28 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 836 (0.78, 1.70, 46.21 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.26, residual support = 137.6: * O T QD2 LEU 73 - HB2 LEU 73 3.00 +/- 0.29 99.230% * 99.2933% (1.00 5.26 137.63) = 99.999% kept HG LEU 31 - HB2 LEU 73 8.12 +/- 0.57 0.343% * 0.3488% (0.92 0.02 1.29) = 0.001% QG1 VAL 41 - HB2 LEU 73 7.55 +/- 0.49 0.423% * 0.0622% (0.16 0.02 0.02) = 0.000% T QD1 ILE 56 - HB2 LEU 73 16.38 +/- 0.34 0.004% * 0.2958% (0.78 0.02 0.02) = 0.000% Distance limit 3.50 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 = 4.39, residual support = 137.6: * O T HA LEU 73 - HB3 LEU 73 2.72 +/- 0.31 100.000% *100.0000% (1.00 4.39 137.63) = 100.000% kept Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 838 (1.70, 1.38, 46.21 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 137.6: * O T HB2 LEU 73 - HB3 LEU 73 1.75 +/- 0.00 99.999% * 98.1029% (1.00 4.26 137.63) = 100.000% kept QD LYS+ 99 - HB3 LEU 73 12.06 +/- 0.99 0.001% * 0.3843% (0.84 0.02 0.02) = 0.000% QD LYS+ 106 - HB3 LEU 73 16.73 +/- 1.07 0.000% * 0.4060% (0.88 0.02 0.02) = 0.000% HB3 MET 92 - HB3 LEU 73 19.41 +/- 1.42 0.000% * 0.4247% (0.92 0.02 0.02) = 0.000% HB2 LEU 123 - HB3 LEU 73 17.51 +/- 1.00 0.000% * 0.1727% (0.38 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LEU 73 18.73 +/- 1.24 0.000% * 0.1494% (0.32 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB3 LEU 73 24.54 +/- 0.99 0.000% * 0.3601% (0.78 0.02 0.02) = 0.000% Distance limit 3.02 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): 6 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 137.6: * O T QD1 LEU 73 - HB3 LEU 73 2.41 +/- 0.11 99.559% * 98.6881% (1.00 4.26 137.63) = 99.999% kept QD2 LEU 80 - HB3 LEU 73 6.11 +/- 0.60 0.421% * 0.2812% (0.61 0.02 0.02) = 0.001% T QD1 LEU 63 - HB3 LEU 73 12.28 +/- 0.57 0.006% * 0.4636% (1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 73 12.32 +/- 0.93 0.006% * 0.3092% (0.67 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 LEU 73 12.96 +/- 0.43 0.004% * 0.1289% (0.28 0.02 0.02) = 0.000% T QD1 LEU 104 - HB3 LEU 73 13.36 +/- 0.95 0.004% * 0.1289% (0.28 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 841 (0.78, 1.38, 46.21 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.85, residual support = 137.6: * O T QD2 LEU 73 - HB3 LEU 73 2.65 +/- 0.40 99.550% * 99.2344% (1.00 4.85 137.63) = 99.999% kept HG LEU 31 - HB3 LEU 73 7.83 +/- 0.75 0.177% * 0.3779% (0.92 0.02 1.29) = 0.001% QG1 VAL 41 - HB3 LEU 73 7.22 +/- 0.67 0.270% * 0.0673% (0.16 0.02 0.02) = 0.000% QD1 ILE 56 - HB3 LEU 73 15.81 +/- 0.61 0.003% * 0.3204% (0.78 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 842 (5.57, 0.58, 26.34 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 137.6: * T HA LEU 73 - QD1 LEU 73 3.98 +/- 0.11 99.768% * 99.5539% (1.00 5.00 137.63) = 99.999% kept T HA LEU 73 - QD1 LEU 63 11.48 +/- 0.38 0.182% * 0.3982% (1.00 0.02 0.02) = 0.001% T HA LEU 73 - QD1 LEU 104 14.30 +/- 0.71 0.050% * 0.0479% (0.12 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 843 (1.70, 0.58, 26.34 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 4.99, residual support = 137.6: * O T HB2 LEU 73 - QD1 LEU 73 2.28 +/- 0.09 86.253% * 96.1977% (1.00 4.99 137.63) = 99.993% kept QD LYS+ 99 - QD1 LEU 104 3.59 +/- 0.74 13.512% * 0.0387% (0.10 0.02 12.05) = 0.006% HB2 LEU 123 - QD1 LEU 63 7.12 +/- 0.85 0.120% * 0.1447% (0.38 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 LEU 73 9.15 +/- 0.60 0.024% * 0.3220% (0.84 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 LEU 63 10.84 +/- 0.69 0.008% * 0.3220% (0.84 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 63 10.88 +/- 0.59 0.008% * 0.3017% (0.78 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 63 11.57 +/- 0.89 0.006% * 0.3402% (0.88 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 104 8.27 +/- 0.40 0.040% * 0.0409% (0.11 0.02 0.02) = 0.000% T HB2 LEU 73 - QD1 LEU 63 12.68 +/- 0.43 0.003% * 0.3855% (1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 73 13.93 +/- 0.50 0.002% * 0.3402% (0.88 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 63 15.81 +/- 0.97 0.001% * 0.3559% (0.92 0.02 0.02) = 0.000% HB2 LEU 123 - QD1 LEU 104 9.82 +/- 1.02 0.016% * 0.0174% (0.05 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 73 17.09 +/- 0.89 0.001% * 0.3559% (0.92 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 63 14.56 +/- 0.66 0.001% * 0.1252% (0.32 0.02 0.02) = 0.000% HB2 LEU 123 - QD1 LEU 73 14.91 +/- 0.57 0.001% * 0.1447% (0.38 0.02 0.02) = 0.000% T HB2 LEU 73 - QD1 LEU 104 13.79 +/- 0.83 0.002% * 0.0463% (0.12 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 73 16.98 +/- 0.92 0.001% * 0.1252% (0.32 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 73 21.85 +/- 0.95 0.000% * 0.3017% (0.78 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 104 18.60 +/- 0.74 0.000% * 0.0428% (0.11 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 104 19.72 +/- 1.04 0.000% * 0.0363% (0.09 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 104 19.99 +/- 0.60 0.000% * 0.0150% (0.04 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 844 (1.38, 0.58, 26.34 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 137.6: * O T HB3 LEU 73 - QD1 LEU 73 2.41 +/- 0.11 98.510% * 93.8546% (1.00 4.26 137.63) = 99.995% kept HB VAL 42 - QD1 LEU 73 6.05 +/- 0.28 0.447% * 0.4322% (0.98 0.02 2.49) = 0.002% HB2 LYS+ 112 - QD1 LEU 63 6.63 +/- 0.53 0.271% * 0.4215% (0.96 0.02 0.02) = 0.001% HG3 LYS+ 33 - QD1 LEU 73 6.84 +/- 0.63 0.219% * 0.4070% (0.92 0.02 0.02) = 0.001% HB VAL 42 - QD1 LEU 63 7.74 +/- 0.60 0.102% * 0.4322% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 63 8.35 +/- 0.73 0.073% * 0.4322% (0.98 0.02 1.43) = 0.000% HG3 LYS+ 102 - QD1 LEU 104 7.31 +/- 0.81 0.207% * 0.0527% (0.12 0.02 0.24) = 0.000% HG3 LYS+ 106 - QD1 LEU 104 7.68 +/- 0.24 0.100% * 0.0443% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 63 12.04 +/- 0.81 0.007% * 0.3683% (0.84 0.02 0.02) = 0.000% T HB3 LEU 73 - QD1 LEU 63 12.28 +/- 0.57 0.006% * 0.4409% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD1 LEU 73 13.20 +/- 0.81 0.004% * 0.4387% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 73 13.32 +/- 0.63 0.004% * 0.4322% (0.98 0.02 0.02) = 0.000% HB VAL 42 - QD1 LEU 104 9.73 +/- 0.73 0.029% * 0.0520% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 73 13.99 +/- 0.49 0.003% * 0.3683% (0.84 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 73 13.66 +/- 2.22 0.006% * 0.1655% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD1 LEU 63 18.30 +/- 0.94 0.001% * 0.4387% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD1 LEU 73 18.38 +/- 0.50 0.001% * 0.4215% (0.96 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 63 18.26 +/- 0.62 0.001% * 0.4070% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 104 12.96 +/- 0.82 0.004% * 0.0489% (0.11 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 63 16.10 +/- 1.09 0.001% * 0.1655% (0.38 0.02 0.02) = 0.000% T HB3 LEU 73 - QD1 LEU 104 13.36 +/- 0.95 0.004% * 0.0530% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD1 LEU 104 18.15 +/- 0.71 0.001% * 0.0507% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 104 18.45 +/- 0.91 0.001% * 0.0520% (0.12 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 104 20.32 +/- 1.82 0.000% * 0.0199% (0.05 0.02 0.02) = 0.000% Distance limit 2.86 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 (0.03) kept Peak 846 (0.78, 0.58, 26.34 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.25, residual support = 137.6: * O T QD2 LEU 73 - QD1 LEU 73 2.02 +/- 0.06 98.083% * 98.0984% (1.00 5.25 137.63) = 99.996% kept HG LEU 31 - QD1 LEU 73 4.72 +/- 0.45 0.777% * 0.3452% (0.92 0.02 1.29) = 0.003% QG1 VAL 41 - QD1 LEU 73 4.66 +/- 0.32 0.758% * 0.0615% (0.16 0.02 0.02) = 0.000% QD1 ILE 56 - QD1 LEU 63 6.47 +/- 0.42 0.101% * 0.2927% (0.78 0.02 0.02) = 0.000% T QD2 LEU 73 - QD1 LEU 63 9.26 +/- 0.46 0.012% * 0.3739% (1.00 0.02 0.02) = 0.000% QG1 VAL 41 - QD1 LEU 104 5.70 +/- 0.43 0.250% * 0.0074% (0.02 0.02 0.02) = 0.000% T QD2 LEU 73 - QD1 LEU 104 9.41 +/- 0.55 0.011% * 0.0449% (0.12 0.02 0.02) = 0.000% QG1 VAL 41 - QD1 LEU 63 11.00 +/- 0.60 0.004% * 0.0615% (0.16 0.02 0.02) = 0.000% QD1 ILE 56 - QD1 LEU 73 14.45 +/- 0.50 0.001% * 0.2927% (0.78 0.02 0.02) = 0.000% HG LEU 31 - QD1 LEU 63 16.51 +/- 0.83 0.000% * 0.3452% (0.92 0.02 0.02) = 0.000% HG LEU 31 - QD1 LEU 104 11.79 +/- 0.50 0.003% * 0.0415% (0.11 0.02 0.02) = 0.000% QD1 ILE 56 - QD1 LEU 104 14.32 +/- 0.69 0.001% * 0.0352% (0.09 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 847 (5.57, 0.78, 24.39 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 5.39, residual support = 137.6: * T HA LEU 73 - QD2 LEU 73 3.20 +/- 0.13 100.000% *100.0000% (1.00 5.39 137.63) = 100.000% kept Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 848 (1.70, 0.78, 24.39 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.26, residual support = 137.6: * O T HB2 LEU 73 - QD2 LEU 73 3.00 +/- 0.29 99.568% * 98.4550% (1.00 5.26 137.63) = 99.999% kept QD LYS+ 99 - QD2 LEU 73 8.03 +/- 0.68 0.383% * 0.3130% (0.84 0.02 0.02) = 0.001% QD LYS+ 106 - QD2 LEU 73 12.87 +/- 0.64 0.017% * 0.3307% (0.88 0.02 0.02) = 0.000% HB2 LEU 123 - QD2 LEU 73 12.62 +/- 0.59 0.022% * 0.1406% (0.38 0.02 0.02) = 0.000% HB3 MET 92 - QD2 LEU 73 16.45 +/- 1.13 0.004% * 0.3459% (0.92 0.02 0.02) = 0.000% HG3 PRO 93 - QD2 LEU 73 16.12 +/- 1.21 0.004% * 0.1216% (0.32 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD2 LEU 73 19.81 +/- 1.10 0.001% * 0.2933% (0.78 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 849 (1.38, 0.78, 24.39 ppm): 8 chemical-shift based assignments, quality = 0.999, support = 4.62, residual support = 127.5: * O T HB3 LEU 73 - QD2 LEU 73 2.65 +/- 0.40 81.839% * 72.0156% (1.00 4.85 137.63) = 92.512% kept HB VAL 42 - QD2 LEU 73 3.76 +/- 0.39 18.014% * 26.4798% (0.98 1.82 2.49) = 7.488% kept HG3 LYS+ 33 - QD2 LEU 73 8.06 +/- 0.68 0.103% * 0.2742% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD2 LEU 73 11.30 +/- 0.57 0.016% * 0.2912% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD2 LEU 73 12.78 +/- 0.63 0.009% * 0.2481% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD2 LEU 73 13.28 +/- 0.73 0.006% * 0.2956% (1.00 0.02 0.02) = 0.000% QB ALA 12 - QD2 LEU 73 13.22 +/- 2.13 0.010% * 0.1115% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD2 LEU 73 16.17 +/- 0.70 0.002% * 0.2840% (0.96 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 850 (0.58, 0.78, 24.39 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.25, residual support = 137.6: * O T QD1 LEU 73 - QD2 LEU 73 2.02 +/- 0.06 99.831% * 98.9329% (1.00 5.25 137.63) = 100.000% kept QD2 LEU 80 - QD2 LEU 73 6.31 +/- 0.40 0.126% * 0.2287% (0.61 0.02 0.02) = 0.000% T QD1 LEU 63 - QD2 LEU 73 9.26 +/- 0.46 0.012% * 0.3771% (1.00 0.02 0.02) = 0.000% QD2 LEU 115 - QD2 LEU 73 9.58 +/- 0.86 0.011% * 0.2515% (0.67 0.02 0.02) = 0.000% T QD1 LEU 104 - QD2 LEU 73 9.41 +/- 0.55 0.012% * 0.1048% (0.28 0.02 0.02) = 0.000% QD2 LEU 63 - QD2 LEU 73 9.59 +/- 0.27 0.009% * 0.1048% (0.28 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 851 (0.78, 0.78, 24.39 ppm): 1 diagonal assignment: * QD2 LEU 73 - QD2 LEU 73 (1.00) kept Peak 852 (4.94, 4.94, 55.14 ppm): 1 diagonal assignment: * HA LYS+ 74 - HA LYS+ 74 (0.37) kept Peak 853 (1.48, 4.94, 55.14 ppm): 6 chemical-shift based assignments, quality = 0.368, support = 5.31, residual support = 147.2: * O T HB2 LYS+ 74 - HA LYS+ 74 2.71 +/- 0.25 99.838% * 98.7487% (0.37 5.31 147.20) = 100.000% kept QG2 THR 26 - HA LYS+ 74 8.72 +/- 0.27 0.105% * 0.1445% (0.14 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 74 12.76 +/- 1.09 0.013% * 0.4796% (0.47 0.02 0.02) = 0.000% HG LEU 115 - HA LYS+ 74 12.69 +/- 0.88 0.012% * 0.2632% (0.26 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LYS+ 74 11.47 +/- 1.51 0.029% * 0.1008% (0.10 0.02 0.02) = 0.000% QB ALA 120 - HA LYS+ 74 15.62 +/- 0.39 0.003% * 0.2632% (0.26 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 854 (1.24, 4.94, 55.14 ppm): 7 chemical-shift based assignments, quality = 0.607, support = 5.98, residual support = 147.2: * O T HG2 LYS+ 74 - HA LYS+ 74 2.40 +/- 0.35 99.863% * 98.7974% (0.61 5.98 147.20) = 100.000% kept HG13 ILE 19 - HA LYS+ 74 8.29 +/- 0.32 0.090% * 0.2760% (0.51 0.02 3.68) = 0.000% HG LEU 71 - HA LYS+ 74 10.50 +/- 0.90 0.022% * 0.3288% (0.60 0.02 0.02) = 0.000% QG2 THR 39 - HA LYS+ 74 10.65 +/- 0.30 0.018% * 0.1073% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA LYS+ 74 16.91 +/- 0.70 0.001% * 0.3288% (0.60 0.02 0.02) = 0.000% QB ALA 91 - HA LYS+ 74 14.75 +/- 0.99 0.003% * 0.1073% (0.20 0.02 0.02) = 0.000% HG12 ILE 89 - HA LYS+ 74 14.88 +/- 0.60 0.002% * 0.0544% (0.10 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 855 (0.98, 4.94, 55.14 ppm): 6 chemical-shift based assignments, quality = 0.603, support = 0.0199, residual support = 146.4: * O T HG3 LYS+ 74 - HA LYS+ 74 3.58 +/- 0.20 99.000% * 23.3559% (0.61 0.02 147.20) = 99.444% kept QD2 LEU 71 - HA LYS+ 74 8.91 +/- 1.00 0.582% * 10.0327% (0.26 0.02 0.02) = 0.251% QD2 LEU 40 - HA LYS+ 74 10.21 +/- 0.63 0.204% * 18.2808% (0.47 0.02 0.02) = 0.160% QD1 LEU 67 - HA LYS+ 74 11.05 +/- 0.21 0.123% * 19.5085% (0.51 0.02 0.02) = 0.103% QG2 ILE 103 - HA LYS+ 74 14.47 +/- 0.36 0.024% * 22.3282% (0.58 0.02 0.02) = 0.023% QD1 ILE 103 - HA LYS+ 74 12.24 +/- 0.53 0.068% * 6.4938% (0.17 0.02 0.02) = 0.019% Distance limit 3.26 A violated in 8 structures by 0.32 A, eliminated. Peak unassigned. Peak 856 (1.64, 4.94, 55.14 ppm): 8 chemical-shift based assignments, quality = 0.607, support = 5.27, residual support = 147.2: * T HD2 LYS+ 74 - HA LYS+ 74 2.87 +/- 0.50 99.500% * 98.9682% (0.61 5.27 147.20) = 99.999% kept QB ALA 57 - HA LYS+ 74 7.81 +/- 0.42 0.346% * 0.2725% (0.44 0.02 0.02) = 0.001% HB VAL 83 - HA LYS+ 74 10.17 +/- 0.56 0.091% * 0.0743% (0.12 0.02 0.02) = 0.000% QD LYS+ 65 - HA LYS+ 74 11.38 +/- 0.67 0.046% * 0.1043% (0.17 0.02 0.02) = 0.000% QD LYS+ 33 - HA LYS+ 74 14.45 +/- 0.67 0.011% * 0.1043% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 74 18.00 +/- 0.32 0.003% * 0.1218% (0.20 0.02 0.02) = 0.000% HB3 LEU 123 - HA LYS+ 74 17.95 +/- 0.82 0.003% * 0.1043% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA LYS+ 74 22.10 +/- 0.90 0.001% * 0.2503% (0.40 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 4 structures by 0.11 A, kept. Peak 857 (2.80, 4.94, 55.14 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 4.62, residual support = 147.2: * T QE LYS+ 74 - HA LYS+ 74 3.08 +/- 0.36 99.933% * 99.3375% (0.61 4.62 147.20) = 100.000% kept QB CYS 50 - HA LYS+ 74 10.95 +/- 0.72 0.064% * 0.4277% (0.60 0.02 0.02) = 0.000% HB3 ASN 69 - HA LYS+ 74 17.75 +/- 0.36 0.003% * 0.2347% (0.33 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 3 structures by 0.19 A, kept. Peak 858 (4.94, 1.48, 36.69 ppm): 2 chemical-shift based assignments, quality = 0.368, support = 5.31, residual support = 147.2: * O T HA LYS+ 74 - HB2 LYS+ 74 2.71 +/- 0.25 99.996% * 99.7989% (0.37 5.31 147.20) = 100.000% kept HA THR 94 - HB2 LYS+ 74 15.24 +/- 0.53 0.004% * 0.2011% (0.20 0.02 0.02) = 0.000% Distance limit 3.85 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 (0.37) kept Peak 860 (1.24, 1.48, 36.69 ppm): 7 chemical-shift based assignments, quality = 0.607, support = 5.44, residual support = 147.2: * O T HG2 LYS+ 74 - HB2 LYS+ 74 3.01 +/- 0.04 99.315% * 98.6798% (0.61 5.44 147.20) = 99.998% kept HG13 ILE 19 - HB2 LYS+ 74 7.50 +/- 0.99 0.600% * 0.3030% (0.51 0.02 3.68) = 0.002% HG LEU 71 - HB2 LYS+ 74 11.18 +/- 1.08 0.045% * 0.3610% (0.60 0.02 0.02) = 0.000% QG2 THR 39 - HB2 LYS+ 74 11.77 +/- 0.39 0.028% * 0.1178% (0.20 0.02 0.02) = 0.000% QB ALA 91 - HB2 LYS+ 74 15.63 +/- 1.41 0.006% * 0.1178% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB2 LYS+ 74 19.08 +/- 0.80 0.002% * 0.3610% (0.60 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LYS+ 74 16.59 +/- 0.77 0.004% * 0.0597% (0.10 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 861 (0.98, 1.48, 36.69 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 4.97, residual support = 147.2: * O T HG3 LYS+ 74 - HB2 LYS+ 74 2.68 +/- 0.09 99.896% * 98.6979% (0.61 4.97 147.20) = 100.000% kept QD2 LEU 71 - HB2 LYS+ 74 9.39 +/- 0.95 0.073% * 0.1704% (0.26 0.02 0.02) = 0.000% QD1 LEU 67 - HB2 LYS+ 74 12.26 +/- 0.70 0.012% * 0.3314% (0.51 0.02 0.02) = 0.000% QD2 LEU 40 - HB2 LYS+ 74 12.17 +/- 0.61 0.012% * 0.3106% (0.47 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 LYS+ 74 16.51 +/- 0.38 0.002% * 0.3793% (0.58 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 LYS+ 74 14.15 +/- 0.58 0.005% * 0.1103% (0.17 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 862 (1.64, 1.48, 36.69 ppm): 8 chemical-shift based assignments, quality = 0.607, support = 4.97, residual support = 147.2: * O T HD2 LYS+ 74 - HB2 LYS+ 74 2.75 +/- 0.45 99.763% * 98.9066% (0.61 4.97 147.20) = 99.999% kept QB ALA 57 - HB2 LYS+ 74 8.62 +/- 0.72 0.167% * 0.2887% (0.44 0.02 0.02) = 0.000% T QD LYS+ 65 - HB2 LYS+ 74 11.38 +/- 0.63 0.028% * 0.1106% (0.17 0.02 0.02) = 0.000% HB VAL 83 - HB2 LYS+ 74 11.27 +/- 0.82 0.035% * 0.0787% (0.12 0.02 0.02) = 0.000% QD LYS+ 33 - HB2 LYS+ 74 14.90 +/- 0.73 0.005% * 0.1106% (0.17 0.02 0.02) = 0.000% HB3 LEU 123 - HB2 LYS+ 74 19.87 +/- 1.00 0.001% * 0.1106% (0.17 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HB2 LYS+ 74 20.41 +/- 0.58 0.001% * 0.1291% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 111 - HB2 LYS+ 74 23.74 +/- 1.15 0.000% * 0.2652% (0.40 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 863 (2.80, 1.48, 36.69 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 4.31, residual support = 147.2: * T QE LYS+ 74 - HB2 LYS+ 74 2.30 +/- 0.69 99.969% * 99.2905% (0.61 4.31 147.20) = 100.000% kept QB CYS 50 - HB2 LYS+ 74 10.81 +/- 0.96 0.030% * 0.4581% (0.60 0.02 0.02) = 0.000% HB3 ASN 69 - HB2 LYS+ 74 18.78 +/- 0.96 0.001% * 0.2514% (0.33 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 864 (4.94, 1.24, 25.23 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 5.98, residual support = 147.2: * O T HA LYS+ 74 - HG2 LYS+ 74 2.40 +/- 0.35 99.996% * 99.8213% (0.61 5.98 147.20) = 100.000% kept HA THR 94 - HG2 LYS+ 74 13.71 +/- 0.73 0.004% * 0.1787% (0.32 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 865 (1.48, 1.24, 25.23 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 5.44, residual support = 147.2: * O T HB2 LYS+ 74 - HG2 LYS+ 74 3.01 +/- 0.04 99.785% * 98.7774% (0.61 5.44 147.20) = 100.000% kept QG2 THR 26 - HG2 LYS+ 74 9.65 +/- 0.46 0.098% * 0.1411% (0.24 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG2 LYS+ 74 11.31 +/- 2.64 0.082% * 0.0985% (0.16 0.02 0.02) = 0.000% HB3 LEU 40 - HG2 LYS+ 74 14.51 +/- 1.61 0.011% * 0.4686% (0.78 0.02 0.02) = 0.000% HG LEU 115 - HG2 LYS+ 74 13.03 +/- 1.15 0.019% * 0.2572% (0.43 0.02 0.02) = 0.000% QB ALA 120 - HG2 LYS+ 74 16.41 +/- 1.04 0.004% * 0.2572% (0.43 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 866 (1.24, 1.24, 25.23 ppm): 1 diagonal assignment: * HG2 LYS+ 74 - HG2 LYS+ 74 (1.00) kept Peak 867 (0.98, 1.24, 25.23 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 147.2: * O T HG3 LYS+ 74 - HG2 LYS+ 74 1.75 +/- 0.00 99.993% * 98.5439% (1.00 4.44 147.20) = 100.000% kept QD2 LEU 71 - HG2 LYS+ 74 9.98 +/- 1.24 0.004% * 0.1906% (0.43 0.02 0.02) = 0.000% QD2 LEU 40 - HG2 LYS+ 74 11.71 +/- 0.95 0.001% * 0.3473% (0.78 0.02 0.02) = 0.000% QD1 LEU 67 - HG2 LYS+ 74 12.06 +/- 1.00 0.001% * 0.3706% (0.84 0.02 0.02) = 0.000% QG2 ILE 103 - HG2 LYS+ 74 15.75 +/- 0.44 0.000% * 0.4242% (0.96 0.02 0.02) = 0.000% QD1 ILE 103 - HG2 LYS+ 74 13.50 +/- 0.59 0.000% * 0.1234% (0.28 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 868 (1.64, 1.24, 25.23 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 147.2: * O T HD2 LYS+ 74 - HG2 LYS+ 74 2.56 +/- 0.27 99.709% * 98.7769% (1.00 4.44 147.20) = 99.999% kept QB ALA 57 - HG2 LYS+ 74 7.28 +/- 0.57 0.238% * 0.3230% (0.73 0.02 0.02) = 0.001% QD LYS+ 65 - HG2 LYS+ 74 11.10 +/- 1.71 0.025% * 0.1237% (0.28 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 74 11.22 +/- 1.13 0.024% * 0.0880% (0.20 0.02 0.02) = 0.000% QD LYS+ 33 - HG2 LYS+ 74 15.87 +/- 0.64 0.002% * 0.1237% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 74 19.25 +/- 1.02 0.001% * 0.1444% (0.32 0.02 0.02) = 0.000% HB3 LEU 123 - HG2 LYS+ 74 19.15 +/- 1.58 0.001% * 0.1237% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG2 LYS+ 74 22.07 +/- 1.28 0.000% * 0.2967% (0.67 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 869 (2.80, 1.24, 25.23 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 147.2: * O T QE LYS+ 74 - HG2 LYS+ 74 3.01 +/- 0.54 99.865% * 99.3108% (1.00 4.44 147.20) = 99.999% kept QB CYS 50 - HG2 LYS+ 74 9.82 +/- 0.98 0.132% * 0.4450% (1.00 0.02 0.02) = 0.001% HB3 ASN 69 - HG2 LYS+ 74 18.92 +/- 1.18 0.003% * 0.2442% (0.55 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 870 (4.94, 0.98, 25.23 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 5.27, residual support = 147.2: * O T HA LYS+ 74 - HG3 LYS+ 74 3.58 +/- 0.20 99.980% * 99.7975% (0.61 5.27 147.20) = 100.000% kept HA THR 94 - HG3 LYS+ 74 15.02 +/- 0.71 0.020% * 0.2025% (0.32 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 871 (1.48, 0.98, 25.23 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 4.97, residual support = 147.2: * O T HB2 LYS+ 74 - HG3 LYS+ 74 2.68 +/- 0.09 99.913% * 98.6645% (0.61 4.97 147.20) = 100.000% kept QG2 THR 26 - HG3 LYS+ 74 9.76 +/- 0.41 0.045% * 0.1542% (0.24 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG3 LYS+ 74 11.30 +/- 2.39 0.033% * 0.1076% (0.16 0.02 0.02) = 0.000% T HG LEU 115 - HG3 LYS+ 74 14.26 +/- 1.11 0.005% * 0.2809% (0.43 0.02 0.02) = 0.000% HB3 LEU 40 - HG3 LYS+ 74 15.78 +/- 1.44 0.003% * 0.5119% (0.78 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 74 17.41 +/- 0.91 0.001% * 0.2809% (0.43 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 872 (1.24, 0.98, 25.23 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 147.2: * O T HG2 LYS+ 74 - HG3 LYS+ 74 1.75 +/- 0.00 99.986% * 98.3878% (1.00 4.44 147.20) = 100.000% kept HG13 ILE 19 - HG3 LYS+ 74 8.11 +/- 0.66 0.011% * 0.3701% (0.84 0.02 3.68) = 0.000% HG LEU 71 - HG3 LYS+ 74 12.43 +/- 1.07 0.001% * 0.4408% (1.00 0.02 0.02) = 0.000% QG2 THR 39 - HG3 LYS+ 74 12.82 +/- 0.54 0.001% * 0.1438% (0.32 0.02 0.02) = 0.000% QB ALA 91 - HG3 LYS+ 74 15.44 +/- 1.76 0.000% * 0.1438% (0.32 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG3 LYS+ 74 20.16 +/- 0.82 0.000% * 0.4408% (1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG3 LYS+ 74 17.06 +/- 0.75 0.000% * 0.0729% (0.16 0.02 0.02) = 0.000% Distance limit 2.78 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): 8 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 147.2: * O T HD2 LYS+ 74 - HG3 LYS+ 74 2.96 +/- 0.12 99.545% * 98.6438% (1.00 4.00 147.20) = 99.999% kept QB ALA 57 - HG3 LYS+ 74 7.81 +/- 0.72 0.370% * 0.3582% (0.73 0.02 0.02) = 0.001% QD LYS+ 65 - HG3 LYS+ 74 10.91 +/- 1.55 0.056% * 0.1371% (0.28 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 74 12.27 +/- 0.90 0.022% * 0.0976% (0.20 0.02 0.02) = 0.000% QD LYS+ 33 - HG3 LYS+ 74 16.32 +/- 0.71 0.004% * 0.1371% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG3 LYS+ 74 23.01 +/- 1.34 0.000% * 0.3290% (0.67 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 74 20.24 +/- 1.36 0.001% * 0.1371% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 74 20.70 +/- 0.87 0.001% * 0.1601% (0.32 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 875 (2.80, 0.98, 25.23 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 147.2: * O T QE LYS+ 74 - HG3 LYS+ 74 2.88 +/- 0.37 99.888% * 99.2353% (1.00 4.00 147.20) = 99.999% kept QB CYS 50 - HG3 LYS+ 74 9.76 +/- 1.01 0.110% * 0.4937% (1.00 0.02 0.02) = 0.001% HB3 ASN 69 - HG3 LYS+ 74 19.48 +/- 0.93 0.001% * 0.2709% (0.55 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 876 (4.94, 1.64, 30.09 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 5.27, residual support = 147.2: * T HA LYS+ 74 - HD2 LYS+ 74 2.87 +/- 0.50 99.987% * 99.7975% (0.61 5.27 147.20) = 100.000% kept HA THR 94 - HD2 LYS+ 74 13.13 +/- 1.03 0.013% * 0.2025% (0.32 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 877 (1.48, 1.64, 30.09 ppm): 6 chemical-shift based assignments, quality = 0.606, support = 0.02, residual support = 147.1: * O T HB2 LYS+ 74 - HD2 LYS+ 74 2.75 +/- 0.45 99.888% * 22.9003% (0.61 0.02 147.20) = 99.945% kept QG2 THR 26 - HD2 LYS+ 74 10.33 +/- 0.55 0.045% * 8.9009% (0.24 0.02 0.02) = 0.017% HG LEU 115 - HD2 LYS+ 74 12.62 +/- 1.54 0.023% * 16.2185% (0.43 0.02 0.02) = 0.017% HB3 LEU 40 - HD2 LYS+ 74 15.16 +/- 1.49 0.007% * 29.5520% (0.78 0.02 0.02) = 0.010% T HG2 LYS+ 65 - HD2 LYS+ 74 11.68 +/- 1.61 0.033% * 6.2099% (0.16 0.02 0.02) = 0.009% QB ALA 120 - HD2 LYS+ 74 16.51 +/- 1.01 0.003% * 16.2185% (0.43 0.02 0.02) = 0.002% Distance limit 2.40 A violated in 14 structures by 0.44 A, eliminated. Peak unassigned. Peak 878 (1.24, 1.64, 30.09 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 147.2: * O T HG2 LYS+ 74 - HD2 LYS+ 74 2.56 +/- 0.27 99.917% * 98.3878% (1.00 4.44 147.20) = 100.000% kept HG13 ILE 19 - HD2 LYS+ 74 9.40 +/- 0.80 0.062% * 0.3701% (0.84 0.02 3.68) = 0.000% HG LEU 71 - HD2 LYS+ 74 12.86 +/- 0.95 0.007% * 0.4408% (1.00 0.02 0.02) = 0.000% QG2 THR 39 - HD2 LYS+ 74 12.82 +/- 0.47 0.007% * 0.1438% (0.32 0.02 0.02) = 0.000% QB ALA 91 - HD2 LYS+ 74 14.31 +/- 1.44 0.004% * 0.1438% (0.32 0.02 0.02) = 0.000% HG3 LYS+ 99 - HD2 LYS+ 74 19.34 +/- 0.94 0.001% * 0.4408% (1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HD2 LYS+ 74 15.42 +/- 0.83 0.003% * 0.0729% (0.16 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 879 (0.98, 1.64, 30.09 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 147.2: * O T HG3 LYS+ 74 - HD2 LYS+ 74 2.96 +/- 0.12 99.880% * 98.3857% (1.00 4.00 147.20) = 100.000% kept QD2 LEU 71 - HD2 LYS+ 74 10.77 +/- 1.02 0.058% * 0.2113% (0.43 0.02 0.02) = 0.000% QD2 LEU 40 - HD2 LYS+ 74 12.11 +/- 0.94 0.025% * 0.3850% (0.78 0.02 0.02) = 0.000% QD1 LEU 67 - HD2 LYS+ 74 12.56 +/- 0.63 0.019% * 0.4109% (0.84 0.02 0.02) = 0.000% QG2 ILE 103 - HD2 LYS+ 74 15.75 +/- 0.80 0.005% * 0.4703% (0.96 0.02 0.02) = 0.000% QD1 ILE 103 - HD2 LYS+ 74 13.50 +/- 0.75 0.012% * 0.1368% (0.28 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 880 (1.64, 1.64, 30.09 ppm): 1 diagonal assignment: * HD2 LYS+ 74 - HD2 LYS+ 74 (1.00) kept Peak 881 (2.80, 1.64, 30.09 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 147.2: * O T QE LYS+ 74 - HD2 LYS+ 74 2.26 +/- 0.05 99.970% * 99.2353% (1.00 4.00 147.20) = 100.000% kept QB CYS 50 - HD2 LYS+ 74 9.03 +/- 0.82 0.029% * 0.4937% (1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HD2 LYS+ 74 19.73 +/- 0.84 0.000% * 0.2709% (0.55 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 882 (4.94, 2.80, 41.81 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 4.62, residual support = 147.2: * T HA LYS+ 74 - QE LYS+ 74 3.08 +/- 0.36 99.973% * 99.7689% (0.61 4.62 147.20) = 100.000% kept HA THR 94 - QE LYS+ 74 12.33 +/- 1.31 0.027% * 0.2311% (0.32 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): 6 chemical-shift based assignments, quality = 0.607, support = 4.31, residual support = 147.2: * T HB2 LYS+ 74 - QE LYS+ 74 2.30 +/- 0.69 99.862% * 98.4629% (0.61 4.31 147.20) = 100.000% kept QG2 THR 26 - QE LYS+ 74 8.97 +/- 0.30 0.083% * 0.1775% (0.24 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 74 12.17 +/- 0.93 0.021% * 0.3233% (0.43 0.02 0.02) = 0.000% HB3 LEU 40 - QE LYS+ 74 14.07 +/- 0.77 0.007% * 0.5892% (0.78 0.02 0.02) = 0.000% HG2 LYS+ 65 - QE LYS+ 74 10.92 +/- 1.38 0.023% * 0.1238% (0.16 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 74 15.46 +/- 0.66 0.004% * 0.3233% (0.43 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.01 A, kept. Peak 884 (1.24, 2.80, 41.81 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 147.2: * O T HG2 LYS+ 74 - QE LYS+ 74 3.01 +/- 0.54 98.561% * 98.3878% (1.00 4.44 147.20) = 99.995% kept HG13 ILE 19 - QE LYS+ 74 8.36 +/- 1.57 1.284% * 0.3701% (0.84 0.02 3.68) = 0.005% HG LEU 71 - QE LYS+ 74 11.62 +/- 1.17 0.058% * 0.4408% (1.00 0.02 0.02) = 0.000% QG2 THR 39 - QE LYS+ 74 11.66 +/- 0.44 0.042% * 0.1438% (0.32 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 74 12.71 +/- 1.59 0.038% * 0.1438% (0.32 0.02 0.02) = 0.000% HG3 LYS+ 99 - QE LYS+ 74 17.74 +/- 0.76 0.003% * 0.4408% (1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QE LYS+ 74 13.94 +/- 1.71 0.013% * 0.0729% (0.16 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 885 (0.98, 2.80, 41.81 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 147.2: * O T HG3 LYS+ 74 - QE LYS+ 74 2.88 +/- 0.37 99.805% * 98.3857% (1.00 4.00 147.20) = 99.999% kept QD2 LEU 71 - QE LYS+ 74 9.75 +/- 1.13 0.087% * 0.2113% (0.43 0.02 0.02) = 0.000% QD2 LEU 40 - QE LYS+ 74 11.30 +/- 0.57 0.040% * 0.3850% (0.78 0.02 0.02) = 0.000% QD1 LEU 67 - QE LYS+ 74 11.75 +/- 0.84 0.026% * 0.4109% (0.84 0.02 0.02) = 0.000% QG2 ILE 103 - QE LYS+ 74 14.51 +/- 0.92 0.010% * 0.4703% (0.96 0.02 0.02) = 0.000% QD1 ILE 103 - QE LYS+ 74 12.39 +/- 1.22 0.032% * 0.1368% (0.28 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 886 (1.64, 2.80, 41.81 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 147.2: * O T HD2 LYS+ 74 - QE LYS+ 74 2.26 +/- 0.05 99.754% * 98.6438% (1.00 4.00 147.20) = 99.999% kept QB ALA 57 - QE LYS+ 74 6.53 +/- 0.68 0.207% * 0.3582% (0.73 0.02 0.02) = 0.001% HB VAL 83 - QE LYS+ 74 9.91 +/- 1.64 0.021% * 0.0976% (0.20 0.02 0.02) = 0.000% QD LYS+ 65 - QE LYS+ 74 10.56 +/- 1.35 0.015% * 0.1371% (0.28 0.02 0.02) = 0.000% QD LYS+ 33 - QE LYS+ 74 14.73 +/- 0.66 0.001% * 0.1371% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 111 - QE LYS+ 74 19.98 +/- 1.05 0.000% * 0.3290% (0.67 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 74 18.11 +/- 0.63 0.000% * 0.1601% (0.32 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 74 18.22 +/- 0.97 0.000% * 0.1371% (0.28 0.02 0.02) = 0.000% Distance limit 3.47 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): 4 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 76.1: * O T HB VAL 75 - HA VAL 75 2.57 +/- 0.29 99.968% * 99.6240% (1.00 3.44 76.10) = 100.000% kept QD2 LEU 40 - HA VAL 75 11.24 +/- 0.61 0.021% * 0.1610% (0.28 0.02 0.02) = 0.000% QD1 LEU 67 - HA VAL 75 13.76 +/- 0.30 0.005% * 0.1365% (0.24 0.02 0.02) = 0.000% QG2 ILE 103 - HA VAL 75 13.72 +/- 0.48 0.006% * 0.0784% (0.14 0.02 0.02) = 0.000% Distance limit 4.09 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 = 76.1: * O T QG1 VAL 75 - HA VAL 75 2.91 +/- 0.25 99.973% * 99.5607% (1.00 4.00 76.10) = 100.000% kept QD1 LEU 115 - HA VAL 75 11.88 +/- 0.94 0.027% * 0.4393% (0.88 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 891 (0.13, 3.71, 61.73 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 76.1: * O T QG2 VAL 75 - HA VAL 75 2.43 +/- 0.43 99.930% * 99.5406% (1.00 4.00 76.10) = 100.000% kept QG2 VAL 42 - HA VAL 75 9.09 +/- 0.67 0.070% * 0.4594% (0.92 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 892 (3.71, 1.00, 35.37 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 76.1: * O T HA VAL 75 - HB VAL 75 2.57 +/- 0.29 99.990% * 99.5470% (1.00 3.44 76.10) = 100.000% kept HD3 PRO 58 - HB VAL 75 13.34 +/- 1.26 0.010% * 0.4530% (0.78 0.02 0.02) = 0.000% Distance limit 4.20 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 = 3.31, residual support = 76.1: * O T QG1 VAL 75 - HB VAL 75 2.13 +/- 0.01 99.990% * 99.4700% (1.00 3.31 76.10) = 100.000% kept QD1 LEU 115 - HB VAL 75 10.49 +/- 1.35 0.010% * 0.5300% (0.88 0.02 0.02) = 0.000% Distance limit 3.18 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 = 76.1: * O T QG2 VAL 75 - HB VAL 75 2.12 +/- 0.02 99.956% * 99.4457% (1.00 3.31 76.10) = 100.000% kept T QG2 VAL 42 - HB VAL 75 7.98 +/- 0.81 0.044% * 0.5543% (0.92 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 896 (3.71, 0.44, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 76.1: * O T HA VAL 75 - QG1 VAL 75 2.91 +/- 0.25 99.931% * 99.6102% (1.00 4.00 76.10) = 100.000% kept HD3 PRO 58 - QG1 VAL 75 10.52 +/- 0.94 0.069% * 0.3898% (0.78 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 897 (1.00, 0.44, 21.81 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 76.1: * O T HB VAL 75 - QG1 VAL 75 2.13 +/- 0.01 99.969% * 99.6096% (1.00 3.31 76.10) = 100.000% kept QD2 LEU 40 - QG1 VAL 75 9.05 +/- 0.44 0.018% * 0.1672% (0.28 0.02 0.02) = 0.000% QG2 ILE 103 - QG1 VAL 75 9.95 +/- 0.38 0.010% * 0.0814% (0.14 0.02 0.02) = 0.000% QD1 LEU 67 - QG1 VAL 75 11.80 +/- 0.68 0.004% * 0.1418% (0.24 0.02 0.02) = 0.000% Distance limit 3.28 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 = 76.1: * O T QG2 VAL 75 - QG1 VAL 75 2.04 +/- 0.05 99.927% * 99.5406% (1.00 4.00 76.10) = 100.000% kept QG2 VAL 42 - QG1 VAL 75 7.17 +/- 0.68 0.073% * 0.4594% (0.92 0.02 0.02) = 0.000% Distance limit 2.56 A violated in 0 structures by 0.00 A, kept. Peak 900 (3.71, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 76.1: * O T HA VAL 75 - QG2 VAL 75 2.43 +/- 0.43 99.977% * 99.6102% (1.00 4.00 76.10) = 100.000% kept HD3 PRO 58 - QG2 VAL 75 11.24 +/- 0.81 0.023% * 0.3898% (0.78 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 901 (1.00, 0.13, 21.81 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 76.1: * O T HB VAL 75 - QG2 VAL 75 2.12 +/- 0.02 99.930% * 99.6096% (1.00 3.31 76.10) = 100.000% kept QD2 LEU 40 - QG2 VAL 75 7.68 +/- 0.68 0.050% * 0.1672% (0.28 0.02 0.02) = 0.000% QG2 ILE 103 - QG2 VAL 75 9.49 +/- 0.43 0.013% * 0.0814% (0.14 0.02 0.02) = 0.000% QD1 LEU 67 - QG2 VAL 75 10.50 +/- 0.60 0.007% * 0.1418% (0.24 0.02 0.02) = 0.000% Distance limit 3.30 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 = 76.1: * O T QG1 VAL 75 - QG2 VAL 75 2.04 +/- 0.05 99.977% * 99.5607% (1.00 4.00 76.10) = 100.000% kept QD1 LEU 115 - QG2 VAL 75 8.65 +/- 0.97 0.023% * 0.4393% (0.88 0.02 0.02) = 0.000% Distance limit 2.88 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): 1 diagonal assignment: * HA ASP- 76 - HA ASP- 76 (1.00) kept Peak 905 (2.90, 5.02, 52.40 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 2.88, residual support = 18.8: * O T HB2 ASP- 76 - HA ASP- 76 2.92 +/- 0.10 96.715% * 99.0097% (1.00 2.88 18.83) = 99.989% kept HB2 ASP- 78 - HA ASP- 76 5.31 +/- 0.52 3.284% * 0.3341% (0.49 0.02 5.52) = 0.011% HB2 ASN 69 - HA ASP- 76 23.49 +/- 0.35 0.000% * 0.6562% (0.96 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 906 (2.24, 5.02, 52.40 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 2.0, residual support = 18.8: * O T HB3 ASP- 76 - HA ASP- 76 2.77 +/- 0.21 99.989% * 96.2120% (0.73 2.00 18.83) = 100.000% kept HG3 MET 92 - HA ASP- 76 14.01 +/- 0.74 0.007% * 0.9621% (0.73 0.02 0.02) = 0.000% HB2 ASP- 105 - HA ASP- 76 17.95 +/- 0.62 0.001% * 1.2987% (0.98 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASP- 76 17.28 +/- 0.58 0.002% * 0.7235% (0.55 0.02 0.02) = 0.000% HG2 GLU- 100 - HA ASP- 76 22.39 +/- 0.90 0.000% * 0.8036% (0.61 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 907 (5.02, 2.90, 42.19 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 2.88, residual support = 18.8: * O T HA ASP- 76 - HB2 ASP- 76 2.92 +/- 0.10 100.000% *100.0000% (1.00 2.88 18.83) = 100.000% kept Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 908 (2.90, 2.90, 42.19 ppm): 1 diagonal assignment: * HB2 ASP- 76 - HB2 ASP- 76 (1.00) kept Peak 909 (2.24, 2.90, 42.19 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 2.88, residual support = 18.8: * O T HB3 ASP- 76 - HB2 ASP- 76 1.75 +/- 0.00 100.000% * 97.3429% (0.73 2.88 18.83) = 100.000% kept HB2 GLU- 29 - HB2 ASP- 76 15.45 +/- 0.81 0.000% * 0.5075% (0.55 0.02 0.02) = 0.000% HG3 MET 92 - HB2 ASP- 76 16.29 +/- 0.94 0.000% * 0.6749% (0.73 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 ASP- 76 19.71 +/- 0.51 0.000% * 0.9110% (0.98 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 ASP- 76 22.42 +/- 1.22 0.000% * 0.5637% (0.61 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 910 (5.02, 2.24, 42.19 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 2.0, residual support = 18.8: * O T HA ASP- 76 - HB3 ASP- 76 2.77 +/- 0.21 100.000% *100.0000% (0.73 2.00 18.83) = 100.000% kept Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 911 (2.90, 2.24, 42.19 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 2.88, residual support = 18.8: * O T HB2 ASP- 76 - HB3 ASP- 76 1.75 +/- 0.00 96.904% * 99.0097% (0.73 2.88 18.83) = 99.989% kept HB2 ASP- 78 - HB3 ASP- 76 3.66 +/- 0.86 3.096% * 0.3341% (0.35 0.02 5.52) = 0.011% HB2 ASN 69 - HB3 ASP- 76 24.56 +/- 0.78 0.000% * 0.6562% (0.69 0.02 0.02) = 0.000% Distance limit 2.67 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 (0.53) 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): 8 chemical-shift based assignments, quality = 1.0, support = 2.84, residual support = 33.6: * O T HB THR 77 - HA THR 77 2.54 +/- 0.10 99.234% * 96.6976% (1.00 2.84 33.59) = 99.997% kept HA GLU- 79 - HA THR 77 5.92 +/- 0.24 0.670% * 0.2928% (0.43 0.02 0.02) = 0.002% HA SER 85 - HA THR 77 9.13 +/- 0.49 0.047% * 0.6817% (1.00 0.02 0.02) = 0.000% HA ASP- 44 - HA THR 77 9.22 +/- 0.20 0.044% * 0.6682% (0.98 0.02 0.02) = 0.000% HA ILE 103 - HA THR 77 15.86 +/- 0.61 0.002% * 0.6517% (0.96 0.02 0.02) = 0.000% HA1 GLY 51 - HA THR 77 15.33 +/- 0.61 0.002% * 0.1349% (0.20 0.02 0.02) = 0.000% HA THR 39 - HA THR 77 21.24 +/- 0.27 0.000% * 0.2213% (0.32 0.02 0.02) = 0.000% HA MET 11 - HA THR 77 30.31 +/- 4.77 0.000% * 0.6517% (0.96 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 915 (1.30, 3.58, 65.17 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 2.44, residual support = 33.6: * O T QG2 THR 77 - HA THR 77 2.40 +/- 0.13 99.984% * 99.3712% (1.00 2.44 33.59) = 100.000% kept QB ALA 88 - HA THR 77 10.62 +/- 0.50 0.016% * 0.4947% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA THR 77 24.61 +/- 0.51 0.000% * 0.1341% (0.16 0.02 0.02) = 0.000% Distance limit 3.00 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 = 2.84, residual support = 33.6: * O T HA THR 77 - HB THR 77 2.54 +/- 0.10 99.947% * 99.7686% (1.00 2.84 33.59) = 100.000% kept HD2 PRO 93 - HB THR 77 9.31 +/- 0.50 0.045% * 0.1157% (0.16 0.02 0.02) = 0.000% HB2 TRP 27 - HB THR 77 12.28 +/- 0.35 0.008% * 0.1157% (0.16 0.02 0.02) = 0.000% Distance limit 3.21 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): 3 chemical-shift based assignments, quality = 1.0, support = 2.19, residual support = 33.6: * O T QG2 THR 77 - HB THR 77 2.16 +/- 0.01 99.991% * 99.2993% (1.00 2.19 33.59) = 100.000% kept QB ALA 88 - HB THR 77 10.44 +/- 0.79 0.009% * 0.5512% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB THR 77 26.47 +/- 0.68 0.000% * 0.1495% (0.16 0.02 0.02) = 0.000% Distance limit 3.06 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 = 2.44, residual support = 33.6: * O T HA THR 77 - QG2 THR 77 2.40 +/- 0.13 99.827% * 99.7308% (1.00 2.44 33.59) = 100.000% kept HD2 PRO 93 - QG2 THR 77 7.21 +/- 0.46 0.147% * 0.1346% (0.16 0.02 0.02) = 0.000% HB2 TRP 27 - QG2 THR 77 9.61 +/- 0.31 0.026% * 0.1346% (0.16 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 920 (4.28, 1.30, 23.34 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.19, residual support = 33.6: * O T HB THR 77 - QG2 THR 77 2.16 +/- 0.01 99.672% * 95.7544% (1.00 2.19 33.59) = 99.997% kept HA ASP- 44 - QG2 THR 77 6.00 +/- 0.25 0.223% * 0.8591% (0.98 0.02 0.02) = 0.002% HA GLU- 79 - QG2 THR 77 7.27 +/- 0.17 0.069% * 0.3765% (0.43 0.02 0.02) = 0.000% HA SER 85 - QG2 THR 77 8.55 +/- 0.34 0.027% * 0.8764% (1.00 0.02 0.02) = 0.000% HA ILE 103 - QG2 THR 77 12.70 +/- 0.49 0.002% * 0.8378% (0.96 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 THR 77 10.82 +/- 0.40 0.006% * 0.1734% (0.20 0.02 0.02) = 0.000% HA THR 39 - QG2 THR 77 17.67 +/- 0.31 0.000% * 0.2845% (0.32 0.02 0.02) = 0.000% HA MET 11 - QG2 THR 77 25.41 +/- 3.89 0.000% * 0.8378% (0.96 0.02 0.02) = 0.000% Distance limit 3.00 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): 5 chemical-shift based assignments, quality = 1.0, support = 3.25, residual support = 36.2: * O T HB2 ASP- 78 - HA ASP- 78 2.91 +/- 0.13 98.667% * 99.1321% (1.00 3.25 36.18) = 99.996% kept HB2 ASP- 76 - HA ASP- 78 6.14 +/- 0.60 1.328% * 0.2970% (0.49 0.02 5.52) = 0.004% HB2 ASN 28 - HA ASP- 78 15.68 +/- 0.66 0.004% * 0.1438% (0.24 0.02 0.02) = 0.000% QE LYS+ 33 - HA ASP- 78 21.73 +/- 0.98 0.001% * 0.2290% (0.38 0.02 0.02) = 0.000% HB2 ASN 69 - HA ASP- 78 29.26 +/- 0.39 0.000% * 0.1981% (0.32 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 924 (2.78, 4.83, 56.44 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 2.0, residual support = 36.2: * O T HB3 ASP- 78 - HA ASP- 78 2.80 +/- 0.17 100.000% *100.0000% (1.00 2.00 36.18) = 100.000% kept Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 925 (4.83, 2.91, 41.22 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.25, residual support = 36.2: * O T HA ASP- 78 - HB2 ASP- 78 2.91 +/- 0.13 99.539% * 99.4345% (1.00 3.25 36.18) = 99.999% kept HA THR 23 - HB2 ASP- 78 8.61 +/- 0.53 0.168% * 0.4444% (0.73 0.02 0.02) = 0.001% HA LEU 80 - HB2 ASP- 78 7.82 +/- 0.32 0.293% * 0.1211% (0.20 0.02 1.42) = 0.000% Distance limit 3.79 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): 1 chemical-shift based assignment, quality = 1.0, support = 2.7, residual support = 36.2: * O T HB3 ASP- 78 - HB2 ASP- 78 1.75 +/- 0.00 100.000% *100.0000% (1.00 2.70 36.18) = 100.000% kept Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 928 (4.83, 2.78, 41.22 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 36.2: * O T HA ASP- 78 - HB3 ASP- 78 2.80 +/- 0.17 99.658% * 99.0844% (1.00 2.00 36.18) = 99.999% kept HA THR 23 - HB3 ASP- 78 8.95 +/- 0.82 0.138% * 0.7195% (0.73 0.02 0.02) = 0.001% HA LEU 80 - HB3 ASP- 78 8.04 +/- 0.34 0.204% * 0.1961% (0.20 0.02 1.42) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 929 (2.91, 2.78, 41.22 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.7, residual support = 36.2: * O T HB2 ASP- 78 - HB3 ASP- 78 1.75 +/- 0.00 99.256% * 98.9582% (1.00 2.70 36.18) = 99.997% kept HB2 ASP- 76 - HB3 ASP- 78 4.81 +/- 0.87 0.744% * 0.3565% (0.49 0.02 5.52) = 0.003% HB2 ASN 28 - HB3 ASP- 78 15.68 +/- 1.02 0.000% * 0.1727% (0.24 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 ASP- 78 21.16 +/- 1.16 0.000% * 0.2749% (0.38 0.02 0.02) = 0.000% HB2 ASN 69 - HB3 ASP- 78 28.15 +/- 0.72 0.000% * 0.2378% (0.32 0.02 0.02) = 0.000% Distance limit 2.59 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): 6 chemical-shift based assignments, quality = 1.0, support = 4.36, residual support = 45.2: * O T HB2 GLU- 79 - HA GLU- 79 2.53 +/- 0.05 99.974% * 98.3037% (1.00 4.36 45.21) = 100.000% kept HG3 GLU- 25 - HA GLU- 79 10.41 +/- 0.73 0.024% * 0.1466% (0.32 0.02 0.02) = 0.000% HG2 MET 92 - HA GLU- 79 16.87 +/- 0.68 0.001% * 0.4167% (0.92 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 79 18.44 +/- 1.45 0.001% * 0.2738% (0.61 0.02 0.02) = 0.000% QG GLU- 114 - HA GLU- 79 22.41 +/- 0.37 0.000% * 0.4425% (0.98 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 79 25.37 +/- 0.65 0.000% * 0.4167% (0.92 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 933 (2.38, 4.27, 58.55 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.56, residual support = 45.2: * O T QG GLU- 79 - HA GLU- 79 2.59 +/- 0.23 99.998% * 99.3477% (1.00 3.56 45.21) = 100.000% kept QG GLN 32 - HA GLU- 79 17.42 +/- 1.28 0.001% * 0.4053% (0.73 0.02 0.02) = 0.000% HB2 GLU- 100 - HA GLU- 79 24.51 +/- 1.15 0.000% * 0.1552% (0.28 0.02 0.02) = 0.000% HB2 GLN 116 - HA GLU- 79 26.57 +/- 0.54 0.000% * 0.0918% (0.16 0.02 0.02) = 0.000% Distance limit 3.13 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 = 4.36, residual support = 45.2: * O T HA GLU- 79 - HB2 GLU- 79 2.53 +/- 0.05 99.921% * 98.0369% (1.00 4.36 45.21) = 100.000% kept HB THR 77 - HB2 GLU- 79 8.61 +/- 0.40 0.068% * 0.1934% (0.43 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 79 13.20 +/- 0.49 0.005% * 0.1934% (0.43 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLU- 79 14.48 +/- 0.25 0.003% * 0.1462% (0.32 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLU- 79 19.22 +/- 1.21 0.001% * 0.3973% (0.88 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLU- 79 16.91 +/- 0.49 0.001% * 0.1934% (0.43 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLU- 79 20.23 +/- 0.73 0.000% * 0.2731% (0.61 0.02 0.02) = 0.000% HA THR 39 - HB2 GLU- 79 22.36 +/- 0.72 0.000% * 0.4413% (0.98 0.02 0.02) = 0.000% HA MET 11 - HB2 GLU- 79 27.73 +/- 4.94 0.000% * 0.1252% (0.28 0.02 0.02) = 0.000% Distance limit 3.88 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): 4 chemical-shift based assignments, quality = 1.0, support = 3.2, residual support = 45.2: * O T QG GLU- 79 - HB2 GLU- 79 2.45 +/- 0.04 99.999% * 99.2746% (1.00 3.20 45.21) = 100.000% kept QG GLN 32 - HB2 GLU- 79 17.16 +/- 1.43 0.001% * 0.4507% (0.73 0.02 0.02) = 0.000% HB2 GLU- 100 - HB2 GLU- 79 24.44 +/- 1.19 0.000% * 0.1726% (0.28 0.02 0.02) = 0.000% HB2 GLN 116 - HB2 GLU- 79 26.01 +/- 0.54 0.000% * 0.1021% (0.16 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 937 (4.27, 2.38, 37.37 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.56, residual support = 45.2: * O T HA GLU- 79 - QG GLU- 79 2.59 +/- 0.23 99.849% * 97.6086% (1.00 3.56 45.21) = 100.000% kept HB THR 77 - QG GLU- 79 8.39 +/- 0.61 0.122% * 0.2356% (0.43 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 79 11.48 +/- 0.78 0.016% * 0.2356% (0.43 0.02 0.02) = 0.000% HA ASP- 44 - QG GLU- 79 13.32 +/- 0.54 0.007% * 0.1780% (0.32 0.02 0.02) = 0.000% HA ALA 57 - QG GLU- 79 15.77 +/- 1.12 0.003% * 0.2356% (0.43 0.02 0.02) = 0.000% HA1 GLY 51 - QG GLU- 79 18.20 +/- 1.61 0.001% * 0.4840% (0.88 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 79 17.78 +/- 0.94 0.001% * 0.3326% (0.61 0.02 0.02) = 0.000% HA THR 39 - QG GLU- 79 19.57 +/- 0.83 0.001% * 0.5376% (0.98 0.02 0.02) = 0.000% HA MET 11 - QG GLU- 79 24.75 +/- 4.43 0.001% * 0.1525% (0.28 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 938 (2.31, 2.38, 37.37 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.2, residual support = 45.2: * O T HB2 GLU- 79 - QG GLU- 79 2.45 +/- 0.04 99.742% * 97.7044% (1.00 3.20 45.21) = 99.999% kept HG3 GLU- 25 - QG GLU- 79 7.48 +/- 1.40 0.255% * 0.1983% (0.32 0.02 0.02) = 0.001% HG2 MET 92 - QG GLU- 79 16.71 +/- 0.85 0.001% * 0.5639% (0.92 0.02 0.02) = 0.000% HG2 PRO 52 - QG GLU- 79 17.69 +/- 1.81 0.001% * 0.3705% (0.61 0.02 0.02) = 0.000% QG GLU- 114 - QG GLU- 79 20.47 +/- 0.61 0.000% * 0.5988% (0.98 0.02 0.02) = 0.000% HG3 GLU- 36 - QG GLU- 79 21.22 +/- 1.38 0.000% * 0.5639% (0.92 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 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): 4 chemical-shift based assignments, quality = 0.375, support = 4.18, residual support = 76.7: * T QD1 LEU 80 - HA LEU 80 3.20 +/- 0.49 99.496% * 97.6604% (0.38 4.18 76.73) = 99.997% kept QG2 VAL 41 - HA LEU 80 8.98 +/- 0.54 0.243% * 0.8311% (0.67 0.02 0.02) = 0.002% T QD2 LEU 98 - HA LEU 80 9.13 +/- 0.79 0.258% * 0.4677% (0.38 0.02 0.02) = 0.001% QD2 LEU 63 - HA LEU 80 18.90 +/- 0.49 0.003% * 1.0408% (0.84 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.01 A, kept. Peak 943 (4.81, 1.41, 40.36 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.16, residual support = 76.7: * O HA LEU 80 - HB2 LEU 80 2.73 +/- 0.06 98.687% * 99.1270% (1.00 5.16 76.73) = 99.997% kept HA THR 23 - HB2 LEU 80 6.47 +/- 0.81 0.839% * 0.2329% (0.61 0.02 0.02) = 0.002% HB THR 23 - HB2 LEU 80 7.65 +/- 0.76 0.262% * 0.3545% (0.92 0.02 0.02) = 0.001% HA ASP- 78 - HB2 LEU 80 7.63 +/- 0.14 0.210% * 0.0760% (0.20 0.02 1.42) = 0.000% HA ASP- 105 - HB2 LEU 80 17.46 +/- 0.56 0.001% * 0.2097% (0.55 0.02 0.02) = 0.000% Distance limit 3.79 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): 4 chemical-shift based assignments, quality = 0.375, support = 2.21, residual support = 76.7: * O T QD1 LEU 80 - HB2 LEU 80 2.38 +/- 0.31 99.806% * 95.6756% (0.38 2.21 76.73) = 99.998% kept T QG2 VAL 41 - HB2 LEU 80 8.02 +/- 0.29 0.095% * 1.5362% (0.67 0.02 0.02) = 0.002% T QD2 LEU 98 - HB2 LEU 80 7.92 +/- 0.61 0.098% * 0.8644% (0.38 0.02 0.02) = 0.001% QD2 LEU 63 - HB2 LEU 80 17.14 +/- 0.36 0.001% * 1.9238% (0.84 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 946 (4.81, 0.56, 25.66 ppm): 10 chemical-shift based assignments, quality = 0.375, support = 4.17, residual support = 76.6: * T HA LEU 80 - QD1 LEU 80 3.20 +/- 0.49 62.828% * 98.0514% (0.38 4.18 76.73) = 99.826% kept HA THR 23 - QD1 LEU 80 4.02 +/- 1.46 35.170% * 0.2848% (0.23 0.02 0.02) = 0.162% HB THR 23 - QD1 LEU 80 5.73 +/- 1.24 1.383% * 0.4334% (0.35 0.02 0.02) = 0.010% T HA LEU 80 - QD2 LEU 98 9.13 +/- 0.79 0.146% * 0.2691% (0.22 0.02 0.02) = 0.001% HA ASP- 78 - QD1 LEU 80 7.94 +/- 0.33 0.246% * 0.0929% (0.07 0.02 1.42) = 0.000% HA ASP- 105 - QD2 LEU 98 8.77 +/- 0.50 0.130% * 0.1470% (0.12 0.02 5.55) = 0.000% HA THR 23 - QD2 LEU 98 10.49 +/- 0.90 0.054% * 0.1632% (0.13 0.02 0.02) = 0.000% HB THR 23 - QD2 LEU 98 12.03 +/- 0.75 0.023% * 0.2484% (0.20 0.02 0.02) = 0.000% HA ASP- 105 - QD1 LEU 80 14.14 +/- 1.21 0.011% * 0.2564% (0.20 0.02 0.02) = 0.000% HA ASP- 78 - QD2 LEU 98 14.09 +/- 0.63 0.009% * 0.0533% (0.04 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.01 A, kept. Peak 948 (0.56, 0.56, 25.66 ppm): 2 diagonal assignments: * QD1 LEU 80 - QD1 LEU 80 (0.14) kept QD2 LEU 98 - QD2 LEU 98 (0.08) 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): 10 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 87.7: * O T QB LYS+ 81 - HA LYS+ 81 2.35 +/- 0.04 99.741% * 97.4742% (1.00 4.97 87.68) = 99.999% kept HB3 GLN 90 - HA LYS+ 81 8.08 +/- 2.03 0.254% * 0.3841% (0.98 0.02 0.02) = 0.001% QB LYS+ 106 - HA LYS+ 81 14.39 +/- 0.68 0.002% * 0.3899% (1.00 0.02 0.02) = 0.000% HB ILE 103 - HA LYS+ 81 15.36 +/- 1.01 0.001% * 0.2614% (0.67 0.02 0.02) = 0.000% QB LYS+ 33 - HA LYS+ 81 17.84 +/- 0.49 0.001% * 0.3617% (0.92 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LYS+ 81 19.82 +/- 0.87 0.000% * 0.3067% (0.78 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HA LYS+ 81 20.58 +/- 1.15 0.000% * 0.2846% (0.73 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 81 19.64 +/- 0.69 0.000% * 0.1907% (0.49 0.02 0.02) = 0.000% T HG3 PRO 68 - HA LYS+ 81 27.53 +/- 1.04 0.000% * 0.2377% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LYS+ 81 25.38 +/- 0.51 0.000% * 0.1090% (0.28 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 951 (1.56, 4.10, 60.05 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 87.7: * O T QG LYS+ 81 - HA LYS+ 81 2.43 +/- 0.12 99.999% * 99.1831% (1.00 4.00 87.68) = 100.000% kept T HG2 LYS+ 106 - HA LYS+ 81 17.78 +/- 0.77 0.001% * 0.4861% (0.98 0.02 0.02) = 0.000% T HG2 LYS+ 33 - HA LYS+ 81 19.89 +/- 0.36 0.000% * 0.3308% (0.67 0.02 0.02) = 0.000% Distance limit 3.20 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 = 87.7: * T QD LYS+ 81 - HA LYS+ 81 3.69 +/- 0.64 99.694% * 98.7713% (1.00 3.44 87.68) = 99.998% kept HB VAL 43 - HA LYS+ 81 10.40 +/- 0.53 0.298% * 0.5629% (0.98 0.02 0.02) = 0.002% HB2 LYS+ 99 - HA LYS+ 81 20.08 +/- 0.66 0.005% * 0.5714% (1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 81 23.23 +/- 0.76 0.002% * 0.0945% (0.16 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 953 (3.11, 4.10, 60.05 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 3.44, residual support = 87.7: * T QE LYS+ 81 - HA LYS+ 81 3.27 +/- 0.60 100.000% *100.0000% (1.00 3.44 87.68) = 100.000% kept Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 954 (4.10, 1.87, 32.96 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 87.7: * O T HA LYS+ 81 - QB LYS+ 81 2.35 +/- 0.04 100.000% * 99.2509% (1.00 4.97 87.68) = 100.000% kept HA GLU- 36 - QB LYS+ 81 22.61 +/- 0.54 0.000% * 0.3815% (0.96 0.02 0.02) = 0.000% T HA ARG+ 54 - QB LYS+ 81 19.49 +/- 0.83 0.000% * 0.1498% (0.38 0.02 0.02) = 0.000% HA ALA 124 - QB LYS+ 81 27.85 +/- 0.59 0.000% * 0.2179% (0.55 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 955 (1.87, 1.87, 32.96 ppm): 1 diagonal assignment: * QB LYS+ 81 - QB LYS+ 81 (1.00) kept Peak 956 (1.56, 1.87, 32.96 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 87.7: * O T QG LYS+ 81 - QB LYS+ 81 2.10 +/- 0.03 100.000% * 99.2420% (1.00 4.31 87.68) = 100.000% kept T HG2 LYS+ 106 - QB LYS+ 81 17.94 +/- 0.70 0.000% * 0.4511% (0.98 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QB LYS+ 81 18.46 +/- 0.48 0.000% * 0.3069% (0.67 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 957 (1.77, 1.87, 32.96 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.62, residual support = 87.7: * O T QD LYS+ 81 - QB LYS+ 81 2.33 +/- 0.11 99.992% * 98.8312% (1.00 3.62 87.68) = 100.000% kept HB VAL 43 - QB LYS+ 81 11.42 +/- 0.42 0.008% * 0.5354% (0.98 0.02 0.02) = 0.000% HB2 LYS+ 99 - QB LYS+ 81 19.70 +/- 0.49 0.000% * 0.5435% (1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QB LYS+ 81 22.04 +/- 0.69 0.000% * 0.0898% (0.16 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 958 (3.11, 1.87, 32.96 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 3.62, residual support = 87.7: * QE LYS+ 81 - QB LYS+ 81 2.24 +/- 0.34 100.000% *100.0000% (1.00 3.62 87.68) = 100.000% kept Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 959 (4.10, 1.56, 25.02 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 87.7: * O T HA LYS+ 81 - QG LYS+ 81 2.43 +/- 0.12 99.937% * 98.2301% (1.00 4.00 87.68) = 100.000% kept HA GLU- 36 - HG2 LYS+ 33 8.53 +/- 0.60 0.060% * 0.1795% (0.37 0.02 0.02) = 0.000% HA ARG+ 54 - QG LYS+ 81 17.64 +/- 1.01 0.001% * 0.1843% (0.38 0.02 0.02) = 0.000% T HA LYS+ 81 - HG2 LYS+ 106 17.78 +/- 0.77 0.001% * 0.1069% (0.22 0.02 0.02) = 0.000% T HA LYS+ 81 - HG2 LYS+ 33 19.89 +/- 0.36 0.000% * 0.1878% (0.38 0.02 0.02) = 0.000% HA GLU- 36 - QG LYS+ 81 23.19 +/- 0.45 0.000% * 0.4695% (0.96 0.02 0.02) = 0.000% HA ALA 124 - HG2 LYS+ 33 19.34 +/- 2.12 0.001% * 0.1025% (0.21 0.02 0.02) = 0.000% HA ALA 124 - HG2 LYS+ 106 17.74 +/- 0.93 0.001% * 0.0584% (0.12 0.02 0.02) = 0.000% HA GLU- 36 - HG2 LYS+ 106 22.11 +/- 0.62 0.000% * 0.1022% (0.21 0.02 0.02) = 0.000% HA ALA 124 - QG LYS+ 81 27.51 +/- 0.70 0.000% * 0.2682% (0.55 0.02 0.02) = 0.000% HA ARG+ 54 - HG2 LYS+ 106 21.22 +/- 0.55 0.000% * 0.0401% (0.08 0.02 0.02) = 0.000% HA ARG+ 54 - HG2 LYS+ 33 28.20 +/- 1.00 0.000% * 0.0705% (0.14 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 960 (1.87, 1.56, 25.02 ppm): 30 chemical-shift based assignments, quality = 0.782, support = 4.66, residual support = 101.8: * O T QB LYS+ 81 - QG LYS+ 81 2.10 +/- 0.03 44.119% * 56.7717% (1.00 4.31 87.68) = 68.398% kept O T QB LYS+ 33 - HG2 LYS+ 33 2.23 +/- 0.07 30.708% * 25.4858% (0.35 5.49 139.81) = 21.372% kept O T QB LYS+ 106 - HG2 LYS+ 106 2.32 +/- 0.12 24.941% * 15.0200% (0.22 5.27 117.29) = 10.230% kept HB3 GLN 90 - QG LYS+ 81 8.44 +/- 2.25 0.049% * 0.2580% (0.98 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 106 6.12 +/- 0.90 0.110% * 0.0382% (0.15 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 106 6.39 +/- 0.56 0.067% * 0.0448% (0.17 0.02 11.58) = 0.000% T QB LYS+ 106 - QG LYS+ 81 14.67 +/- 0.83 0.000% * 0.2619% (1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 33 10.60 +/- 1.40 0.004% * 0.0280% (0.11 0.02 0.02) = 0.000% T QB LYS+ 33 - QG LYS+ 81 16.74 +/- 0.54 0.000% * 0.2430% (0.92 0.02 0.02) = 0.000% HB ILE 103 - QG LYS+ 81 16.05 +/- 0.92 0.000% * 0.1756% (0.67 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG LYS+ 81 17.99 +/- 1.44 0.000% * 0.1912% (0.73 0.02 0.02) = 0.000% HB ILE 56 - QG LYS+ 81 18.12 +/- 1.00 0.000% * 0.1281% (0.49 0.02 0.02) = 0.000% HB3 ASP- 105 - QG LYS+ 81 19.59 +/- 0.87 0.000% * 0.2060% (0.78 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 106 16.64 +/- 1.35 0.000% * 0.0561% (0.21 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 33 18.46 +/- 0.48 0.000% * 0.1006% (0.38 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 33 17.72 +/- 1.66 0.000% * 0.0610% (0.23 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 106 15.68 +/- 0.76 0.000% * 0.0279% (0.11 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 33 18.20 +/- 1.01 0.000% * 0.0671% (0.25 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 33 18.89 +/- 1.34 0.000% * 0.0788% (0.30 0.02 0.02) = 0.000% T QB LYS+ 106 - HG2 LYS+ 33 19.58 +/- 1.02 0.000% * 0.1001% (0.38 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 106 17.94 +/- 0.70 0.000% * 0.0573% (0.22 0.02 0.02) = 0.000% T QB LYS+ 33 - HG2 LYS+ 106 19.83 +/- 0.60 0.000% * 0.0529% (0.20 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 106 19.23 +/- 1.24 0.000% * 0.0347% (0.13 0.02 0.02) = 0.000% HG3 PRO 68 - QG LYS+ 81 25.74 +/- 0.88 0.000% * 0.1597% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG LYS+ 81 24.19 +/- 0.38 0.000% * 0.0732% (0.28 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 33 26.32 +/- 1.26 0.000% * 0.0986% (0.37 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 106 22.70 +/- 0.90 0.000% * 0.0416% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 106 19.48 +/- 0.95 0.000% * 0.0159% (0.06 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 33 29.82 +/- 1.60 0.000% * 0.0731% (0.28 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 33 27.94 +/- 1.02 0.000% * 0.0490% (0.19 0.02 0.02) = 0.000% Distance limit 2.65 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 (0.25) kept HG2 LYS+ 106 - HG2 LYS+ 106 (0.21) kept Peak 962 (1.77, 1.56, 25.02 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 87.7: * O T QD LYS+ 81 - QG LYS+ 81 2.05 +/- 0.01 99.980% * 97.7143% (1.00 3.44 87.68) = 100.000% kept HB VAL 43 - QG LYS+ 81 11.03 +/- 0.63 0.004% * 0.5569% (0.98 0.02 0.02) = 0.000% HB VAL 43 - HG2 LYS+ 106 9.82 +/- 0.59 0.009% * 0.1212% (0.21 0.02 0.02) = 0.000% HB2 LYS+ 99 - HG2 LYS+ 106 11.32 +/- 0.47 0.004% * 0.1230% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 99 - HG2 LYS+ 33 13.26 +/- 1.46 0.002% * 0.2161% (0.38 0.02 0.02) = 0.000% HB VAL 43 - HG2 LYS+ 33 15.63 +/- 0.81 0.001% * 0.2129% (0.37 0.02 0.02) = 0.000% HB2 LYS+ 99 - QG LYS+ 81 19.79 +/- 0.58 0.000% * 0.5653% (1.00 0.02 0.02) = 0.000% T QD LYS+ 81 - HG2 LYS+ 33 20.20 +/- 0.54 0.000% * 0.2172% (0.38 0.02 0.02) = 0.000% T QD LYS+ 81 - HG2 LYS+ 106 18.99 +/- 1.32 0.000% * 0.1236% (0.22 0.02 0.02) = 0.000% HB3 GLN 17 - HG2 LYS+ 33 16.62 +/- 1.12 0.000% * 0.0357% (0.06 0.02 0.02) = 0.000% HB3 GLN 17 - QG LYS+ 81 20.71 +/- 0.75 0.000% * 0.0934% (0.16 0.02 0.02) = 0.000% HB3 GLN 17 - HG2 LYS+ 106 24.54 +/- 0.65 0.000% * 0.0203% (0.04 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.00 A, kept. Peak 963 (3.11, 1.56, 25.02 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 87.7: * O QE LYS+ 81 - QG LYS+ 81 2.28 +/- 0.12 99.999% * 99.6524% (1.00 3.44 87.68) = 100.000% kept QE LYS+ 81 - HG2 LYS+ 106 18.22 +/- 1.00 0.000% * 0.1261% (0.22 0.02 0.02) = 0.000% QE LYS+ 81 - HG2 LYS+ 33 20.68 +/- 0.70 0.000% * 0.2215% (0.38 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 964 (4.10, 1.77, 29.62 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 87.7: * T HA LYS+ 81 - QD LYS+ 81 3.69 +/- 0.64 99.989% * 98.9203% (1.00 3.44 87.68) = 100.000% kept HA ARG+ 54 - QD LYS+ 81 18.29 +/- 1.26 0.009% * 0.2159% (0.38 0.02 0.02) = 0.000% HA GLU- 36 - QD LYS+ 81 24.68 +/- 0.57 0.001% * 0.5498% (0.96 0.02 0.02) = 0.000% HA ALA 124 - QD LYS+ 81 29.02 +/- 0.89 0.001% * 0.3141% (0.55 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 965 (1.87, 1.77, 29.62 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.62, residual support = 87.7: * O T QB LYS+ 81 - QD LYS+ 81 2.33 +/- 0.11 99.520% * 96.5601% (1.00 3.62 87.68) = 99.997% kept HB3 GLN 90 - QD LYS+ 81 8.14 +/- 2.24 0.476% * 0.5231% (0.98 0.02 0.02) = 0.003% QB LYS+ 106 - QD LYS+ 81 15.56 +/- 1.32 0.002% * 0.5310% (1.00 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 81 17.14 +/- 1.49 0.001% * 0.3560% (0.67 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 81 18.16 +/- 0.54 0.000% * 0.4927% (0.92 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 81 18.49 +/- 1.65 0.000% * 0.3875% (0.73 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 81 18.85 +/- 1.39 0.000% * 0.2598% (0.49 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 81 20.91 +/- 1.44 0.000% * 0.4177% (0.78 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 81 27.32 +/- 1.22 0.000% * 0.3237% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD LYS+ 81 25.76 +/- 0.58 0.000% * 0.1484% (0.28 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.00 A, kept. Peak 966 (1.56, 1.77, 29.62 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 87.7: * O T QG LYS+ 81 - QD LYS+ 81 2.05 +/- 0.01 100.000% * 99.0514% (1.00 3.44 87.68) = 100.000% kept T HG2 LYS+ 106 - QD LYS+ 81 18.99 +/- 1.32 0.000% * 0.5645% (0.98 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QD LYS+ 81 20.20 +/- 0.54 0.000% * 0.3841% (0.67 0.02 0.02) = 0.000% Distance limit 2.41 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): 1 chemical-shift based assignment, quality = 1.0, support = 3.0, residual support = 87.7: * O QE LYS+ 81 - QD LYS+ 81 2.09 +/- 0.02 100.000% *100.0000% (1.00 3.00 87.68) = 100.000% kept Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 969 (4.10, 3.11, 42.12 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 87.7: * T HA LYS+ 81 - QE LYS+ 81 3.27 +/- 0.60 99.994% * 98.9203% (1.00 3.44 87.68) = 100.000% kept HA ARG+ 54 - QE LYS+ 81 18.34 +/- 1.17 0.005% * 0.2159% (0.38 0.02 0.02) = 0.000% HA GLU- 36 - QE LYS+ 81 24.87 +/- 0.66 0.001% * 0.5498% (0.96 0.02 0.02) = 0.000% HA ALA 124 - QE LYS+ 81 28.95 +/- 0.99 0.000% * 0.3141% (0.55 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 973 (3.11, 3.11, 42.12 ppm): 1 diagonal assignment: * QE LYS+ 81 - QE LYS+ 81 (1.00) kept Peak 974 (4.20, 4.20, 61.23 ppm): 2 diagonal assignments: * HA SER 82 - HA SER 82 (1.00) kept HA GLU- 25 - HA GLU- 25 (0.06) kept Peak 975 (3.99, 4.20, 61.23 ppm): 16 chemical-shift based assignments, quality = 0.882, support = 2.81, residual support = 29.2: * O T HB2 SER 82 - HA SER 82 2.64 +/- 0.16 99.390% * 96.1085% (0.88 2.81 29.16) = 99.999% kept HA ALA 88 - HA SER 82 8.12 +/- 0.49 0.130% * 0.4234% (0.55 0.02 0.02) = 0.001% T HB2 SER 82 - HA GLU- 25 7.72 +/- 0.69 0.229% * 0.1186% (0.15 0.02 0.02) = 0.000% HA GLU- 29 - HA GLU- 25 7.41 +/- 0.17 0.218% * 0.0976% (0.13 0.02 0.02) = 0.000% HA GLU- 29 - HA SER 82 13.59 +/- 0.57 0.006% * 0.5631% (0.73 0.02 0.02) = 0.000% T HA SER 48 - HA SER 82 15.25 +/- 0.84 0.003% * 0.6843% (0.88 0.02 0.02) = 0.000% HA GLN 32 - HA SER 82 15.34 +/- 0.59 0.003% * 0.3774% (0.49 0.02 0.02) = 0.000% HA GLN 32 - HA GLU- 25 12.21 +/- 0.16 0.011% * 0.0654% (0.08 0.02 0.02) = 0.000% HA LYS+ 33 - HA GLU- 25 13.70 +/- 0.28 0.005% * 0.0654% (0.08 0.02 0.02) = 0.000% HA VAL 18 - HA SER 82 19.96 +/- 0.63 0.001% * 0.6069% (0.78 0.02 0.02) = 0.000% HA LYS+ 33 - HA SER 82 18.91 +/- 0.59 0.001% * 0.3774% (0.49 0.02 0.02) = 0.000% HA VAL 18 - HA GLU- 25 16.91 +/- 0.28 0.001% * 0.1052% (0.14 0.02 0.02) = 0.000% HA ALA 88 - HA GLU- 25 17.59 +/- 0.73 0.001% * 0.0734% (0.09 0.02 0.02) = 0.000% T HA SER 48 - HA GLU- 25 19.61 +/- 1.10 0.001% * 0.1186% (0.15 0.02 0.02) = 0.000% HD2 PRO 52 - HA SER 82 21.09 +/- 0.76 0.000% * 0.1828% (0.24 0.02 0.02) = 0.000% HD2 PRO 52 - HA GLU- 25 25.48 +/- 0.95 0.000% * 0.0317% (0.04 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 976 (3.85, 4.20, 61.23 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 1.93, residual support = 29.2: * O T HB3 SER 82 - HA SER 82 3.00 +/- 0.05 99.238% * 96.4256% (1.00 1.93 29.16) = 99.999% kept T HB3 SER 82 - HA GLU- 25 7.27 +/- 0.60 0.580% * 0.1730% (0.17 0.02 0.02) = 0.001% HA ILE 89 - HA SER 82 10.07 +/- 0.54 0.073% * 0.4286% (0.43 0.02 0.02) = 0.000% HA GLN 30 - HA GLU- 25 9.65 +/- 0.12 0.090% * 0.0481% (0.05 0.02 0.02) = 0.000% HA GLN 30 - HA SER 82 15.56 +/- 0.57 0.005% * 0.2774% (0.28 0.02 0.02) = 0.000% HB THR 39 - HA SER 82 19.13 +/- 0.60 0.002% * 0.6654% (0.67 0.02 0.02) = 0.000% HB THR 39 - HA GLU- 25 15.59 +/- 0.34 0.005% * 0.1154% (0.12 0.02 0.02) = 0.000% HB3 SER 37 - HA SER 82 22.52 +/- 0.87 0.001% * 0.4286% (0.43 0.02 0.02) = 0.000% HD3 PRO 52 - HA SER 82 22.41 +/- 0.85 0.001% * 0.3744% (0.38 0.02 0.02) = 0.000% HB3 SER 37 - HA GLU- 25 17.80 +/- 0.82 0.002% * 0.0743% (0.07 0.02 0.02) = 0.000% HA ILE 89 - HA GLU- 25 18.61 +/- 0.56 0.002% * 0.0743% (0.07 0.02 0.02) = 0.000% QB SER 13 - HA SER 82 29.02 +/- 2.20 0.000% * 0.7245% (0.73 0.02 0.02) = 0.000% QB SER 13 - HA GLU- 25 23.25 +/- 2.24 0.001% * 0.1256% (0.13 0.02 0.02) = 0.000% HD3 PRO 52 - HA GLU- 25 27.01 +/- 0.98 0.000% * 0.0649% (0.07 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 977 (4.20, 3.99, 61.93 ppm): 4 chemical-shift based assignments, quality = 0.882, support = 2.81, residual support = 29.2: * O T HA SER 82 - HB2 SER 82 2.64 +/- 0.16 99.766% * 99.2566% (0.88 2.81 29.16) = 99.999% kept T HA GLU- 25 - HB2 SER 82 7.72 +/- 0.69 0.230% * 0.2294% (0.29 0.02 0.02) = 0.001% T HA SER 82 - HA SER 48 15.25 +/- 0.84 0.003% * 0.3880% (0.48 0.02 0.02) = 0.000% T HA GLU- 25 - HA SER 48 19.61 +/- 1.10 0.001% * 0.1260% (0.16 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 978 (3.99, 3.99, 61.93 ppm): 2 diagonal assignments: * HB2 SER 82 - HB2 SER 82 (0.78) kept HA SER 48 - HA SER 48 (0.43) kept Peak 979 (3.85, 3.99, 61.93 ppm): 14 chemical-shift based assignments, quality = 0.882, support = 2.31, residual support = 29.2: * O T HB3 SER 82 - HB2 SER 82 1.75 +/- 0.00 99.990% * 95.8122% (0.88 2.31 29.16) = 100.000% kept T HD3 PRO 52 - HA SER 48 8.69 +/- 0.64 0.007% * 0.1709% (0.18 0.02 0.02) = 0.000% HA ILE 89 - HB2 SER 82 11.98 +/- 0.46 0.001% * 0.3562% (0.38 0.02 0.02) = 0.000% HA ILE 89 - HA SER 48 12.50 +/- 0.93 0.001% * 0.1956% (0.21 0.02 0.02) = 0.000% HA GLN 30 - HB2 SER 82 13.59 +/- 0.83 0.000% * 0.2306% (0.25 0.02 0.02) = 0.000% T HB3 SER 82 - HA SER 48 15.80 +/- 0.94 0.000% * 0.4553% (0.48 0.02 0.02) = 0.000% HB THR 39 - HB2 SER 82 17.65 +/- 1.00 0.000% * 0.5531% (0.59 0.02 0.02) = 0.000% HB3 SER 37 - HB2 SER 82 20.84 +/- 1.16 0.000% * 0.3562% (0.38 0.02 0.02) = 0.000% T HD3 PRO 52 - HB2 SER 82 23.41 +/- 1.00 0.000% * 0.3112% (0.33 0.02 0.02) = 0.000% QB SER 13 - HB2 SER 82 27.49 +/- 2.33 0.000% * 0.6022% (0.64 0.02 0.02) = 0.000% HB THR 39 - HA SER 48 25.64 +/- 0.75 0.000% * 0.3037% (0.32 0.02 0.02) = 0.000% QB SER 13 - HA SER 48 28.17 +/- 2.51 0.000% * 0.3306% (0.35 0.02 0.02) = 0.000% HA GLN 30 - HA SER 48 23.93 +/- 1.01 0.000% * 0.1266% (0.13 0.02 0.02) = 0.000% HB3 SER 37 - HA SER 48 29.75 +/- 0.78 0.000% * 0.1956% (0.21 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 980 (4.20, 3.85, 61.93 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 1.93, residual support = 29.2: * O T HA SER 82 - HB3 SER 82 3.00 +/- 0.05 99.419% * 99.6652% (1.00 1.93 29.16) = 99.998% kept T HA GLU- 25 - HB3 SER 82 7.27 +/- 0.60 0.581% * 0.3348% (0.32 0.02 0.02) = 0.002% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 981 (3.99, 3.85, 61.93 ppm): 8 chemical-shift based assignments, quality = 0.882, support = 2.31, residual support = 29.2: * O T HB2 SER 82 - HB3 SER 82 1.75 +/- 0.00 99.995% * 96.0921% (0.88 2.31 29.16) = 100.000% kept HA GLU- 29 - HB3 SER 82 11.00 +/- 0.63 0.002% * 0.6843% (0.73 0.02 0.02) = 0.000% HA ALA 88 - HB3 SER 82 10.45 +/- 0.42 0.002% * 0.5146% (0.55 0.02 0.02) = 0.000% HA GLN 32 - HB3 SER 82 13.27 +/- 0.70 0.001% * 0.4587% (0.49 0.02 0.02) = 0.000% T HA SER 48 - HB3 SER 82 15.80 +/- 0.94 0.000% * 0.8317% (0.88 0.02 0.02) = 0.000% HA LYS+ 33 - HB3 SER 82 16.46 +/- 0.67 0.000% * 0.4587% (0.49 0.02 0.02) = 0.000% HA VAL 18 - HB3 SER 82 17.91 +/- 0.75 0.000% * 0.7376% (0.78 0.02 0.02) = 0.000% T HD2 PRO 52 - HB3 SER 82 21.57 +/- 0.86 0.000% * 0.2222% (0.24 0.02 0.02) = 0.000% Distance limit 2.56 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): 6 chemical-shift based assignments, quality = 0.783, support = 3.97, residual support = 85.5: * O T HB VAL 83 - HA VAL 83 2.98 +/- 0.03 99.980% * 98.0663% (0.78 3.97 85.54) = 100.000% kept HD2 LYS+ 74 - HA VAL 83 14.07 +/- 1.06 0.010% * 0.3448% (0.55 0.02 0.02) = 0.000% T QB ALA 57 - HA VAL 83 14.75 +/- 0.56 0.007% * 0.1039% (0.16 0.02 0.02) = 0.000% QD LYS+ 38 - HA VAL 83 18.28 +/- 0.63 0.002% * 0.3448% (0.55 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA VAL 83 21.30 +/- 0.73 0.001% * 0.5829% (0.92 0.02 0.02) = 0.000% QD LYS+ 65 - HA VAL 83 22.37 +/- 0.89 0.001% * 0.5573% (0.88 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 985 (0.60, 3.81, 65.84 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 4.14, residual support = 85.5: * O T QG1 VAL 83 - HA VAL 83 2.19 +/- 0.11 98.439% * 98.6391% (0.73 4.14 85.54) = 99.994% kept QD2 LEU 80 - HA VAL 83 4.83 +/- 0.87 1.558% * 0.3977% (0.61 0.02 0.02) = 0.006% QD1 LEU 104 - HA VAL 83 13.96 +/- 0.54 0.002% * 0.6052% (0.92 0.02 0.02) = 0.000% QD2 LEU 115 - HA VAL 83 14.56 +/- 0.76 0.001% * 0.3580% (0.55 0.02 0.02) = 0.000% Distance limit 3.11 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 = 4.32, residual support = 85.5: * O T QG2 VAL 83 - HA VAL 83 2.62 +/- 0.13 99.222% * 99.4162% (1.00 4.32 85.54) = 99.998% kept QD1 ILE 89 - HA VAL 83 6.91 +/- 0.27 0.324% * 0.3600% (0.78 0.02 0.02) = 0.001% QD2 LEU 31 - HA VAL 83 6.69 +/- 0.50 0.453% * 0.2239% (0.49 0.02 0.02) = 0.001% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 987 (3.81, 1.66, 32.03 ppm): 4 chemical-shift based assignments, quality = 0.783, support = 3.97, residual support = 85.5: * O T HA VAL 83 - HB VAL 83 2.98 +/- 0.03 99.988% * 98.9331% (0.78 3.97 85.54) = 100.000% kept HA GLU- 100 - HB VAL 83 15.06 +/- 1.05 0.007% * 0.4961% (0.78 0.02 0.02) = 0.000% HD2 PRO 58 - HB VAL 83 18.38 +/- 0.53 0.002% * 0.4888% (0.77 0.02 0.02) = 0.000% HB2 CYS 53 - HB VAL 83 17.01 +/- 0.93 0.003% * 0.0820% (0.13 0.02 0.02) = 0.000% Distance limit 4.17 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 (0.61) kept Peak 989 (0.60, 1.66, 32.03 ppm): 4 chemical-shift based assignments, quality = 0.564, support = 4.11, residual support = 81.6: * O T QG1 VAL 83 - HB VAL 83 2.12 +/- 0.02 69.476% * 89.4174% (0.57 4.28 85.54) = 95.435% kept QD2 LEU 80 - HB VAL 83 2.68 +/- 0.65 30.522% * 9.7369% (0.47 0.56 0.02) = 4.565% kept QD1 LEU 104 - HB VAL 83 14.47 +/- 0.52 0.001% * 0.5314% (0.72 0.02 0.02) = 0.000% QD2 LEU 115 - HB VAL 83 13.41 +/- 0.57 0.001% * 0.3144% (0.43 0.02 0.02) = 0.000% Distance limit 3.22 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 = 0.783, support = 4.38, residual support = 85.5: * O T QG2 VAL 83 - HB VAL 83 2.12 +/- 0.01 99.767% * 99.4232% (0.78 4.38 85.54) = 99.999% kept QD1 ILE 89 - HB VAL 83 6.71 +/- 0.24 0.101% * 0.3556% (0.61 0.02 0.02) = 0.000% QD2 LEU 31 - HB VAL 83 6.46 +/- 0.33 0.132% * 0.2212% (0.38 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 991 (3.81, 0.60, 22.78 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 4.14, residual support = 85.5: * O T HA VAL 83 - QG1 VAL 83 2.19 +/- 0.11 99.991% * 98.9779% (0.73 4.14 85.54) = 100.000% kept HA GLU- 100 - QG1 VAL 83 10.96 +/- 0.78 0.007% * 0.4753% (0.72 0.02 0.02) = 0.000% HD2 PRO 58 - QG1 VAL 83 16.44 +/- 0.85 0.001% * 0.4683% (0.71 0.02 0.02) = 0.000% HB2 CYS 53 - QG1 VAL 83 15.75 +/- 1.02 0.001% * 0.0786% (0.12 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 992 (1.66, 0.60, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.568, support = 4.28, residual support = 85.5: * O T HB VAL 83 - QG1 VAL 83 2.12 +/- 0.02 99.983% * 98.2038% (0.57 4.28 85.54) = 100.000% kept HD2 LYS+ 74 - QG1 VAL 83 10.13 +/- 1.09 0.011% * 0.3203% (0.40 0.02 0.02) = 0.000% QB ALA 57 - QG1 VAL 83 11.69 +/- 0.73 0.004% * 0.0965% (0.12 0.02 0.02) = 0.000% QD LYS+ 38 - QG1 VAL 83 14.37 +/- 0.43 0.001% * 0.3203% (0.40 0.02 0.02) = 0.000% QD LYS+ 65 - QG1 VAL 83 17.02 +/- 0.89 0.000% * 0.5176% (0.64 0.02 0.02) = 0.000% HB2 LYS+ 121 - QG1 VAL 83 17.30 +/- 0.71 0.000% * 0.5415% (0.67 0.02 0.02) = 0.000% Distance limit 3.15 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 (0.53) kept Peak 994 (0.08, 0.60, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 4.57, residual support = 85.5: * O T QG2 VAL 83 - QG1 VAL 83 2.04 +/- 0.06 98.335% * 99.4470% (0.73 4.57 85.54) = 99.996% kept QD2 LEU 31 - QG1 VAL 83 4.14 +/- 0.25 1.575% * 0.2120% (0.35 0.02 0.02) = 0.003% QD1 ILE 89 - QG1 VAL 83 6.65 +/- 0.33 0.090% * 0.3410% (0.57 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 995 (3.81, 0.08, 20.84 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.32, residual support = 85.5: * O T HA VAL 83 - QG2 VAL 83 2.62 +/- 0.13 99.972% * 99.0199% (1.00 4.32 85.54) = 100.000% kept HA GLU- 100 - QG2 VAL 83 11.20 +/- 1.08 0.019% * 0.4558% (1.00 0.02 0.02) = 0.000% HD2 PRO 58 - QG2 VAL 83 14.75 +/- 0.75 0.004% * 0.4490% (0.98 0.02 0.02) = 0.000% HB2 CYS 53 - QG2 VAL 83 14.10 +/- 1.11 0.005% * 0.0753% (0.16 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 996 (1.66, 0.08, 20.84 ppm): 6 chemical-shift based assignments, quality = 0.783, support = 4.38, residual support = 85.5: * O T HB VAL 83 - QG2 VAL 83 2.12 +/- 0.01 99.973% * 98.2434% (0.78 4.38 85.54) = 100.000% kept HD2 LYS+ 74 - QG2 VAL 83 9.54 +/- 1.00 0.016% * 0.3132% (0.55 0.02 0.02) = 0.000% QB ALA 57 - QG2 VAL 83 10.28 +/- 0.67 0.009% * 0.0943% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 121 - QG2 VAL 83 15.64 +/- 0.39 0.001% * 0.5295% (0.92 0.02 0.02) = 0.000% QD LYS+ 38 - QG2 VAL 83 14.49 +/- 0.58 0.001% * 0.3132% (0.55 0.02 0.02) = 0.000% QD LYS+ 65 - QG2 VAL 83 16.52 +/- 0.68 0.000% * 0.5062% (0.88 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 997 (0.60, 0.08, 20.84 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 4.56, residual support = 85.5: * O T QG1 VAL 83 - QG2 VAL 83 2.04 +/- 0.06 95.046% * 98.7633% (0.73 4.57 85.54) = 99.981% kept QD2 LEU 80 - QG2 VAL 83 3.57 +/- 0.50 4.942% * 0.3614% (0.61 0.02 0.02) = 0.019% QD1 LEU 104 - QG2 VAL 83 10.55 +/- 0.54 0.005% * 0.5500% (0.92 0.02 0.02) = 0.000% QD2 LEU 115 - QG2 VAL 83 10.08 +/- 0.64 0.007% * 0.3253% (0.55 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 998 (0.08, 0.08, 20.84 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 (0.85) kept Peak 1000 (1.35, 3.68, 55.33 ppm): 9 chemical-shift based assignments, quality = 0.852, support = 2.36, residual support = 12.2: * O T QB ALA 84 - HA ALA 84 2.13 +/- 0.02 99.838% * 95.3358% (0.85 2.36 12.18) = 99.999% kept HB3 LEU 80 - HA ALA 84 6.67 +/- 0.74 0.133% * 0.4265% (0.45 0.02 0.02) = 0.001% HG LEU 98 - HA ALA 84 9.40 +/- 0.75 0.015% * 0.8719% (0.92 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 84 11.50 +/- 1.12 0.005% * 0.7733% (0.81 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ALA 84 11.07 +/- 0.28 0.005% * 0.7319% (0.77 0.02 0.02) = 0.000% HB2 LEU 31 - HA ALA 84 12.01 +/- 0.54 0.003% * 0.2436% (0.26 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 84 18.93 +/- 0.44 0.000% * 0.5845% (0.62 0.02 0.02) = 0.000% QB ALA 124 - HA ALA 84 21.58 +/- 0.93 0.000% * 0.8589% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 84 22.36 +/- 0.88 0.000% * 0.1734% (0.18 0.02 0.02) = 0.000% Distance limit 3.07 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 = 0.852, support = 2.36, residual support = 12.2: * O T HA ALA 84 - QB ALA 84 2.13 +/- 0.02 99.996% * 96.7858% (0.85 2.36 12.18) = 100.000% kept HB2 TRP 49 - QB ALA 84 13.32 +/- 0.32 0.002% * 0.8852% (0.92 0.02 0.02) = 0.000% HA2 GLY 109 - QB ALA 84 14.58 +/- 1.15 0.001% * 0.5934% (0.62 0.02 0.02) = 0.000% HA ILE 119 - QB ALA 84 16.19 +/- 0.70 0.001% * 0.8505% (0.88 0.02 0.02) = 0.000% HA THR 118 - QB ALA 84 16.86 +/- 0.71 0.000% * 0.8852% (0.92 0.02 0.02) = 0.000% Distance limit 3.10 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 (0.85) 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): 7 chemical-shift based assignments, quality = 1.0, support = 1.93, residual support = 16.1: * O T QB SER 85 - HA SER 85 2.47 +/- 0.09 99.979% * 96.6330% (1.00 1.93 16.14) = 100.000% kept HB THR 94 - HA SER 85 10.77 +/- 0.60 0.015% * 0.1979% (0.20 0.02 0.02) = 0.000% T QB SER 48 - HA SER 85 12.98 +/- 0.70 0.005% * 0.3246% (0.32 0.02 0.02) = 0.000% T HD2 PRO 52 - HA SER 85 19.30 +/- 0.84 0.000% * 0.1979% (0.20 0.02 0.02) = 0.000% HA2 GLY 16 - HA SER 85 27.21 +/- 0.50 0.000% * 0.9998% (1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA SER 85 28.04 +/- 0.50 0.000% * 0.9800% (0.98 0.02 0.02) = 0.000% HA ALA 120 - HA SER 85 26.87 +/- 0.46 0.000% * 0.6669% (0.67 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1005 (4.28, 3.96, 63.04 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 1.93, residual support = 16.1: * O T HA SER 85 - QB SER 85 2.47 +/- 0.09 98.819% * 94.5167% (1.00 1.93 16.14) = 99.998% kept HB THR 77 - QB SER 48 5.97 +/- 0.99 0.969% * 0.1276% (0.13 0.02 0.02) = 0.001% HB THR 77 - QB SER 85 9.08 +/- 0.70 0.045% * 0.9779% (1.00 0.02 0.02) = 0.000% HA GLU- 79 - QB SER 85 8.89 +/- 0.63 0.048% * 0.4201% (0.43 0.02 0.02) = 0.000% HA ASP- 44 - QB SER 85 13.14 +/- 0.32 0.004% * 0.9586% (0.98 0.02 0.02) = 0.000% T HA ILE 103 - QB SER 85 13.32 +/- 0.39 0.004% * 0.9349% (0.96 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 48 8.31 +/- 0.37 0.072% * 0.0253% (0.03 0.02 0.02) = 0.000% HA GLU- 79 - QB SER 48 10.26 +/- 1.12 0.027% * 0.0548% (0.06 0.02 0.02) = 0.000% HA ASP- 44 - QB SER 48 12.82 +/- 0.41 0.005% * 0.1251% (0.13 0.02 0.02) = 0.000% T HA SER 85 - QB SER 48 12.98 +/- 0.70 0.005% * 0.1276% (0.13 0.02 0.02) = 0.000% T HA THR 39 - QB SER 85 20.15 +/- 0.45 0.000% * 0.3175% (0.32 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 85 20.67 +/- 0.58 0.000% * 0.1935% (0.20 0.02 0.02) = 0.000% T HA ILE 103 - QB SER 48 20.34 +/- 0.74 0.000% * 0.1220% (0.12 0.02 0.02) = 0.000% HA MET 11 - QB SER 85 31.99 +/- 3.97 0.000% * 0.9349% (0.96 0.02 0.02) = 0.000% HA MET 11 - QB SER 48 31.81 +/- 4.50 0.000% * 0.1220% (0.12 0.02 0.02) = 0.000% T HA THR 39 - QB SER 48 26.09 +/- 0.65 0.000% * 0.0414% (0.04 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 1006 (3.96, 3.96, 63.04 ppm): 2 diagonal assignments: * QB SER 85 - QB SER 85 (1.00) kept QB SER 48 - QB SER 48 (0.04) 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): 5 chemical-shift based assignments, quality = 1.0, support = 3.54, residual support = 36.8: * O T HB2 ASP- 86 - HA ASP- 86 3.04 +/- 0.02 99.967% * 98.5844% (1.00 3.54 36.75) = 100.000% kept HB2 ASN 28 - HA ASP- 86 12.50 +/- 0.67 0.022% * 0.3382% (0.61 0.02 0.02) = 0.000% HB2 ASN 35 - HA ASP- 86 14.85 +/- 0.85 0.008% * 0.3720% (0.67 0.02 0.02) = 0.000% QE LYS+ 33 - HA ASP- 86 17.85 +/- 1.07 0.003% * 0.2396% (0.43 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASP- 86 25.70 +/- 0.80 0.000% * 0.4658% (0.84 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1009 (2.44, 4.30, 57.50 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 36.8: * O T HB3 ASP- 86 - HA ASP- 86 2.56 +/- 0.10 99.991% * 98.1692% (1.00 2.00 36.75) = 100.000% kept HB3 PHE 45 - HA ASP- 86 12.54 +/- 0.27 0.007% * 0.1943% (0.20 0.02 0.02) = 0.000% HG2 GLU- 29 - HA ASP- 86 16.51 +/- 0.69 0.001% * 0.9062% (0.92 0.02 0.02) = 0.000% T HB3 ASP- 62 - HA ASP- 86 25.71 +/- 0.48 0.000% * 0.5361% (0.55 0.02 0.02) = 0.000% QE LYS+ 112 - HA ASP- 86 23.34 +/- 1.04 0.000% * 0.1943% (0.20 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 1010 (4.30, 2.94, 40.49 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.54, residual support = 36.8: * O T HA ASP- 86 - HB2 ASP- 86 3.04 +/- 0.02 99.949% * 98.4275% (1.00 3.54 36.75) = 100.000% kept HA LEU 104 - HB2 ASP- 86 13.29 +/- 0.42 0.015% * 0.2710% (0.49 0.02 0.02) = 0.000% HA ASP- 44 - HB2 ASP- 86 11.52 +/- 0.54 0.035% * 0.0916% (0.16 0.02 0.02) = 0.000% HA GLU- 14 - HB2 ASP- 86 28.38 +/- 1.32 0.000% * 0.5458% (0.98 0.02 0.02) = 0.000% HA ALA 12 - HB2 ASP- 86 32.51 +/- 2.66 0.000% * 0.5540% (1.00 0.02 0.02) = 0.000% HA MET 11 - HB2 ASP- 86 33.41 +/- 3.93 0.000% * 0.1102% (0.20 0.02 0.02) = 0.000% Distance limit 3.71 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): 5 chemical-shift based assignments, quality = 1.0, support = 2.91, residual support = 36.8: * O T HB3 ASP- 86 - HB2 ASP- 86 1.75 +/- 0.00 99.998% * 98.7342% (1.00 2.91 36.75) = 100.000% kept HB3 PHE 45 - HB2 ASP- 86 10.54 +/- 0.38 0.002% * 0.1343% (0.20 0.02 0.02) = 0.000% HG2 GLU- 29 - HB2 ASP- 86 15.70 +/- 0.45 0.000% * 0.6265% (0.92 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 ASP- 86 22.81 +/- 0.54 0.000% * 0.3706% (0.55 0.02 0.02) = 0.000% QE LYS+ 112 - HB2 ASP- 86 20.88 +/- 1.08 0.000% * 0.1343% (0.20 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 1013 (4.30, 2.44, 40.49 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 36.8: * O T HA ASP- 86 - HB3 ASP- 86 2.56 +/- 0.10 99.988% * 97.2532% (1.00 2.00 36.75) = 100.000% kept HA LEU 104 - HB3 ASP- 86 13.77 +/- 0.92 0.005% * 0.4734% (0.49 0.02 0.02) = 0.000% HA ASP- 44 - HB3 ASP- 86 12.77 +/- 0.71 0.007% * 0.1600% (0.16 0.02 0.02) = 0.000% HA GLU- 14 - HB3 ASP- 86 28.92 +/- 1.33 0.000% * 0.9533% (0.98 0.02 0.02) = 0.000% HA ALA 12 - HB3 ASP- 86 32.89 +/- 2.65 0.000% * 0.9677% (1.00 0.02 0.02) = 0.000% HA MET 11 - HB3 ASP- 86 33.73 +/- 3.88 0.000% * 0.1925% (0.20 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1014 (2.94, 2.44, 40.49 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.91, residual support = 36.8: * O T HB2 ASP- 86 - HB3 ASP- 86 1.75 +/- 0.00 99.998% * 98.2851% (1.00 2.91 36.75) = 100.000% kept HB2 ASN 28 - HB3 ASP- 86 11.26 +/- 0.87 0.002% * 0.4098% (0.61 0.02 0.02) = 0.000% HB2 ASN 35 - HB3 ASP- 86 13.07 +/- 0.74 0.001% * 0.4506% (0.67 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 ASP- 86 16.17 +/- 0.93 0.000% * 0.2902% (0.43 0.02 0.02) = 0.000% QE LYS+ 65 - HB3 ASP- 86 23.92 +/- 0.98 0.000% * 0.5643% (0.84 0.02 0.02) = 0.000% Distance limit 2.73 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 = 4.0, residual support = 60.5: * O T HB2 TRP 87 - HA TRP 87 2.22 +/- 0.01 100.000% * 99.5123% (1.00 4.00 60.54) = 100.000% kept HB2 PHE 60 - HA TRP 87 18.15 +/- 0.50 0.000% * 0.4877% (0.98 0.02 0.02) = 0.000% Distance limit 3.40 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 = 3.87, residual support = 60.5: * O T HB3 TRP 87 - HA TRP 87 2.90 +/- 0.01 99.999% * 99.4113% (1.00 3.87 60.54) = 100.000% kept HG3 GLN 116 - HA TRP 87 23.65 +/- 1.36 0.000% * 0.5041% (0.98 0.02 0.02) = 0.000% HG2 GLU- 25 - HA TRP 87 19.82 +/- 0.70 0.001% * 0.0846% (0.16 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 1019 (4.34, 3.41, 28.05 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 60.5: * O T HA TRP 87 - HB2 TRP 87 2.22 +/- 0.01 99.993% * 99.7453% (1.00 4.00 60.54) = 100.000% kept HA LEU 104 - HB2 TRP 87 11.16 +/- 0.63 0.007% * 0.0675% (0.14 0.02 0.02) = 0.000% HA PHE 59 - HB2 TRP 87 19.82 +/- 0.39 0.000% * 0.1872% (0.38 0.02 0.02) = 0.000% Distance limit 3.60 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 = 3.87, residual support = 60.5: * O T HB3 TRP 87 - HB2 TRP 87 1.75 +/- 0.00 100.000% * 99.4113% (1.00 3.87 60.54) = 100.000% kept HG3 GLN 116 - HB2 TRP 87 21.46 +/- 1.36 0.000% * 0.5041% (0.98 0.02 0.02) = 0.000% HG2 GLU- 25 - HB2 TRP 87 20.15 +/- 0.69 0.000% * 0.0846% (0.16 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 1022 (4.34, 2.50, 28.05 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.87, residual support = 60.5: * O T HA TRP 87 - HB3 TRP 87 2.90 +/- 0.01 99.983% * 99.7365% (1.00 3.87 60.54) = 100.000% kept HA LEU 104 - HB3 TRP 87 12.54 +/- 0.62 0.016% * 0.0698% (0.14 0.02 0.02) = 0.000% HA PHE 59 - HB3 TRP 87 19.43 +/- 0.35 0.001% * 0.1936% (0.38 0.02 0.02) = 0.000% Distance limit 3.80 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 = 3.87, residual support = 60.5: * O T HB2 TRP 87 - HB3 TRP 87 1.75 +/- 0.00 100.000% * 99.4955% (1.00 3.87 60.54) = 100.000% kept HB2 PHE 60 - HB3 TRP 87 15.70 +/- 0.51 0.000% * 0.5045% (0.98 0.02 0.02) = 0.000% Distance limit 2.87 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): 5 chemical-shift based assignments, quality = 1.0, support = 1.63, residual support = 5.88: * O T QB ALA 88 - HA ALA 88 2.11 +/- 0.01 99.987% * 97.6961% (1.00 1.63 5.88) = 100.000% kept QG2 THR 77 - HA ALA 88 9.51 +/- 0.65 0.013% * 0.7260% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 88 21.15 +/- 0.49 0.000% * 0.5827% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ALA 88 24.62 +/- 0.77 0.000% * 0.7984% (0.67 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 88 24.76 +/- 0.94 0.000% * 0.1969% (0.16 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 1027 (3.98, 1.31, 16.77 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 1.63, residual support = 5.88: * O T HA ALA 88 - QB ALA 88 2.11 +/- 0.01 99.990% * 96.1071% (1.00 1.63 5.88) = 100.000% kept T HB2 SER 82 - QB ALA 88 10.45 +/- 0.66 0.007% * 0.3274% (0.28 0.02 0.02) = 0.000% HA SER 48 - QB ALA 88 14.23 +/- 0.67 0.001% * 0.9836% (0.84 0.02 0.02) = 0.000% HA GLN 32 - QB ALA 88 16.88 +/- 0.46 0.000% * 1.1717% (1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QB ALA 88 16.74 +/- 0.82 0.000% * 0.9836% (0.84 0.02 0.02) = 0.000% HA GLU- 29 - QB ALA 88 17.57 +/- 0.50 0.000% * 0.1937% (0.16 0.02 0.02) = 0.000% HA VAL 18 - QB ALA 88 20.21 +/- 0.42 0.000% * 0.2330% (0.20 0.02 0.02) = 0.000% Distance limit 3.10 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): 1 chemical-shift based assignment, quality = 0.607, support = 5.44, residual support = 200.5: * O T HB ILE 89 - HA ILE 89 3.01 +/- 0.01 100.000% *100.0000% (0.61 5.44 200.49) = 100.000% kept Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 1031 (0.63, 3.87, 59.74 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 200.5: * O T QG2 ILE 89 - HA ILE 89 2.27 +/- 0.05 99.981% * 99.9212% (1.00 5.98 200.49) = 100.000% kept QG1 VAL 83 - HA ILE 89 9.48 +/- 0.25 0.019% * 0.0788% (0.24 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 1032 (1.22, 3.87, 59.74 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 200.5: * O T HG12 ILE 89 - HA ILE 89 2.67 +/- 0.10 99.997% * 99.5088% (1.00 5.44 200.49) = 100.000% kept HG3 LYS+ 111 - HA ILE 89 19.98 +/- 0.88 0.001% * 0.3586% (0.98 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ILE 89 16.58 +/- 0.98 0.002% * 0.0602% (0.16 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 89 23.35 +/- 0.92 0.000% * 0.0724% (0.20 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1033 (3.87, 1.74, 34.76 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 5.44, residual support = 200.5: * O T HA ILE 89 - HB ILE 89 3.01 +/- 0.01 99.888% * 98.6073% (0.61 5.44 200.49) = 100.000% kept HB3 SER 82 - HB ILE 89 9.45 +/- 0.33 0.107% * 0.1557% (0.26 0.02 0.02) = 0.000% HB THR 118 - HB ILE 89 16.95 +/- 0.49 0.003% * 0.2199% (0.37 0.02 0.02) = 0.000% HB THR 39 - HB ILE 89 19.60 +/- 0.51 0.001% * 0.3346% (0.56 0.02 0.02) = 0.000% HB3 SER 37 - HB ILE 89 23.73 +/- 0.70 0.000% * 0.3625% (0.61 0.02 0.02) = 0.000% QB SER 13 - HB ILE 89 28.99 +/- 1.80 0.000% * 0.3199% (0.54 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 1034 (1.74, 1.74, 34.76 ppm): 1 diagonal assignment: * HB ILE 89 - HB ILE 89 (0.37) kept Peak 1035 (0.63, 1.74, 34.76 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 5.44, residual support = 200.5: * O T QG2 ILE 89 - HB ILE 89 2.12 +/- 0.01 99.939% * 99.9134% (0.61 5.44 200.49) = 100.000% kept QG1 VAL 83 - HB ILE 89 7.32 +/- 0.27 0.061% * 0.0866% (0.14 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 1036 (1.22, 1.74, 34.76 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 5.0, residual support = 200.5: * O T HG12 ILE 89 - HB ILE 89 2.87 +/- 0.14 99.991% * 99.4658% (0.61 5.00 200.49) = 100.000% kept HG2 LYS+ 74 - HB ILE 89 14.19 +/- 1.06 0.008% * 0.0654% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB ILE 89 20.47 +/- 0.81 0.001% * 0.3900% (0.59 0.02 0.02) = 0.000% HG LEU 71 - HB ILE 89 20.88 +/- 0.88 0.001% * 0.0787% (0.12 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 1037 (3.87, 0.63, 17.89 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 200.5: * O T HA ILE 89 - QG2 ILE 89 2.27 +/- 0.05 99.977% * 98.7312% (1.00 5.98 200.49) = 100.000% kept HB3 SER 82 - QG2 ILE 89 9.58 +/- 0.41 0.019% * 0.1419% (0.43 0.02 0.02) = 0.000% HB THR 118 - QG2 ILE 89 13.00 +/- 0.49 0.003% * 0.2003% (0.61 0.02 0.02) = 0.000% HB THR 39 - QG2 ILE 89 16.99 +/- 0.25 0.001% * 0.3049% (0.92 0.02 0.02) = 0.000% HB3 SER 37 - QG2 ILE 89 20.55 +/- 0.38 0.000% * 0.3303% (1.00 0.02 0.02) = 0.000% QB SER 13 - QG2 ILE 89 24.16 +/- 1.43 0.000% * 0.2915% (0.88 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1038 (1.74, 0.63, 17.89 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 5.44, residual support = 200.5: * O T HB ILE 89 - QG2 ILE 89 2.12 +/- 0.01 100.000% *100.0000% (0.61 5.44 200.49) = 100.000% kept Distance limit 3.20 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): 4 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 200.5: * O T HG12 ILE 89 - QG2 ILE 89 2.90 +/- 0.24 99.963% * 99.5091% (1.00 5.44 200.49) = 100.000% kept HG3 LYS+ 111 - QG2 ILE 89 15.21 +/- 0.70 0.006% * 0.3584% (0.98 0.02 0.02) = 0.000% HG2 LYS+ 74 - QG2 ILE 89 11.56 +/- 0.79 0.030% * 0.0601% (0.16 0.02 0.02) = 0.000% HG LEU 71 - QG2 ILE 89 17.82 +/- 0.75 0.002% * 0.0724% (0.20 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1041 (3.87, 1.22, 26.04 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 200.5: * O T HA ILE 89 - HG12 ILE 89 2.67 +/- 0.10 99.972% * 98.6073% (1.00 5.44 200.49) = 100.000% kept HB3 SER 82 - HG12 ILE 89 10.97 +/- 0.72 0.024% * 0.1557% (0.43 0.02 0.02) = 0.000% HB THR 118 - HG12 ILE 89 15.97 +/- 0.50 0.002% * 0.2199% (0.61 0.02 0.02) = 0.000% HB THR 39 - HG12 ILE 89 19.59 +/- 0.51 0.001% * 0.3346% (0.92 0.02 0.02) = 0.000% HB3 SER 37 - HG12 ILE 89 23.70 +/- 0.60 0.000% * 0.3625% (1.00 0.02 0.02) = 0.000% QB SER 13 - HG12 ILE 89 29.89 +/- 1.62 0.000% * 0.3199% (0.88 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 1042 (1.74, 1.22, 26.04 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 5.0, residual support = 200.5: * O T HB ILE 89 - HG12 ILE 89 2.87 +/- 0.14 100.000% *100.0000% (0.61 5.00 200.49) = 100.000% kept Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 1043 (0.63, 1.22, 26.04 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 200.5: * O T QG2 ILE 89 - HG12 ILE 89 2.90 +/- 0.24 99.678% * 99.9134% (1.00 5.44 200.49) = 100.000% kept QG1 VAL 83 - HG12 ILE 89 8.17 +/- 0.79 0.322% * 0.0866% (0.24 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 1044 (1.22, 1.22, 26.04 ppm): 1 diagonal assignment: * HG12 ILE 89 - HG12 ILE 89 (1.00) kept Peak 1045 (4.46, 4.46, 56.09 ppm): 1 diagonal assignment: * HA GLN 90 - HA GLN 90 (0.91) kept Peak 1046 (2.15, 4.46, 56.09 ppm): 5 chemical-shift based assignments, quality = 0.58, support = 3.87, residual support = 82.4: * O T HB2 GLN 90 - HA GLN 90 2.67 +/- 0.22 99.980% * 97.4679% (0.58 3.87 82.43) = 100.000% kept T HB3 GLU- 79 - HA GLN 90 12.20 +/- 1.74 0.019% * 0.7337% (0.84 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLN 90 21.48 +/- 1.79 0.000% * 0.7337% (0.84 0.02 0.02) = 0.000% QB GLU- 36 - HA GLN 90 24.89 +/- 1.23 0.000% * 0.7948% (0.91 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLN 90 23.61 +/- 1.74 0.000% * 0.2699% (0.31 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 1047 (1.87, 4.46, 56.09 ppm): 12 chemical-shift based assignments, quality = 0.638, support = 3.87, residual support = 82.4: * O T HB3 GLN 90 - HA GLN 90 2.78 +/- 0.29 96.636% * 95.9082% (0.64 3.87 82.43) = 99.981% kept QB LYS+ 81 - HA GLN 90 6.12 +/- 1.96 2.983% * 0.5823% (0.75 0.02 0.02) = 0.019% HB2 MET 92 - HA GLN 90 7.50 +/- 1.20 0.361% * 0.1472% (0.19 0.02 0.02) = 0.001% QB LYS+ 106 - HA GLN 90 13.11 +/- 0.40 0.011% * 0.6214% (0.80 0.02 0.02) = 0.000% HB ILE 56 - HA GLN 90 18.04 +/- 0.82 0.002% * 0.6565% (0.84 0.02 0.02) = 0.000% HB ILE 103 - HA GLN 90 15.39 +/- 0.81 0.004% * 0.2068% (0.27 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLN 90 19.43 +/- 1.55 0.001% * 0.2792% (0.36 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLN 90 19.97 +/- 0.53 0.001% * 0.2792% (0.36 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLN 90 19.98 +/- 0.86 0.001% * 0.2415% (0.31 0.02 0.02) = 0.000% QB LYS+ 33 - HA GLN 90 21.92 +/- 1.37 0.000% * 0.4062% (0.52 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA GLN 90 28.36 +/- 1.03 0.000% * 0.4962% (0.64 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLN 90 29.54 +/- 1.16 0.000% * 0.1754% (0.23 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 1048 (2.27, 4.46, 56.09 ppm): 7 chemical-shift based assignments, quality = 0.748, support = 2.96, residual support = 82.4: * O T QG GLN 90 - HA GLN 90 2.57 +/- 0.47 99.993% * 96.2400% (0.75 2.96 82.43) = 100.000% kept HB2 ASP- 44 - HA GLN 90 14.61 +/- 0.57 0.005% * 0.8151% (0.94 0.02 0.02) = 0.000% HB3 PHE 72 - HA GLN 90 22.61 +/- 0.94 0.000% * 0.7339% (0.84 0.02 0.02) = 0.000% QG GLU- 15 - HA GLN 90 26.78 +/- 1.41 0.000% * 0.8275% (0.95 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLN 90 21.53 +/- 0.46 0.000% * 0.2312% (0.27 0.02 0.02) = 0.000% QG GLU- 14 - HA GLN 90 28.23 +/- 2.67 0.000% * 0.7950% (0.91 0.02 0.02) = 0.000% QB MET 11 - HA GLN 90 33.56 +/- 4.27 0.000% * 0.3572% (0.41 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 1049 (4.46, 2.15, 31.73 ppm): 8 chemical-shift based assignments, quality = 0.58, support = 3.87, residual support = 82.4: * O T HA GLN 90 - HB2 GLN 90 2.67 +/- 0.22 99.975% * 97.5401% (0.58 3.87 82.43) = 100.000% kept T HA GLN 90 - HB3 GLU- 79 12.20 +/- 1.74 0.019% * 0.4498% (0.52 0.02 0.02) = 0.000% HA ALA 110 - HB2 GLN 90 18.28 +/- 0.59 0.001% * 0.4409% (0.51 0.02 0.02) = 0.000% HA VAL 42 - HB3 GLU- 79 15.28 +/- 0.43 0.003% * 0.0931% (0.11 0.02 0.02) = 0.000% HA PHE 55 - HB2 GLN 90 22.43 +/- 0.77 0.000% * 0.5174% (0.59 0.02 0.02) = 0.000% HA ALA 110 - HB3 GLU- 79 21.36 +/- 0.90 0.000% * 0.3930% (0.45 0.02 0.02) = 0.000% HA PHE 55 - HB3 GLU- 79 22.43 +/- 0.68 0.000% * 0.4612% (0.53 0.02 0.02) = 0.000% HA VAL 42 - HB2 GLN 90 18.77 +/- 0.67 0.001% * 0.1045% (0.12 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1050 (2.15, 2.15, 31.73 ppm): 2 diagonal assignments: HB3 GLU- 79 - HB3 GLU- 79 (0.48) kept * HB2 GLN 90 - HB2 GLN 90 (0.37) kept Peak 1051 (1.87, 2.15, 31.73 ppm): 24 chemical-shift based assignments, quality = 0.405, support = 4.0, residual support = 82.4: * O T HB3 GLN 90 - HB2 GLN 90 1.75 +/- 0.00 99.830% * 92.3829% (0.40 4.00 82.43) = 99.999% kept QB LYS+ 81 - HB2 GLN 90 7.49 +/- 1.96 0.083% * 0.5421% (0.47 0.02 0.02) = 0.000% QB LYS+ 81 - HB3 GLU- 79 6.32 +/- 0.34 0.048% * 0.4832% (0.42 0.02 1.50) = 0.000% HB2 MET 92 - HB2 GLN 90 7.91 +/- 1.91 0.036% * 0.1371% (0.12 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 GLN 90 13.97 +/- 0.71 0.000% * 0.5785% (0.51 0.02 0.02) = 0.000% HB3 GLN 30 - HB3 GLU- 79 12.19 +/- 0.70 0.001% * 0.2317% (0.20 0.02 0.02) = 0.000% T HB3 GLN 90 - HB3 GLU- 79 14.61 +/- 1.92 0.000% * 0.4118% (0.36 0.02 0.02) = 0.000% QB LYS+ 33 - HB3 GLU- 79 15.74 +/- 0.59 0.000% * 0.3371% (0.30 0.02 0.02) = 0.000% QB LYS+ 106 - HB3 GLU- 79 17.70 +/- 0.53 0.000% * 0.5156% (0.45 0.02 0.02) = 0.000% HB ILE 56 - HB2 GLN 90 19.31 +/- 0.70 0.000% * 0.6112% (0.54 0.02 0.02) = 0.000% HB ILE 103 - HB2 GLN 90 16.37 +/- 1.23 0.000% * 0.1926% (0.17 0.02 0.02) = 0.000% HB2 MET 92 - HB3 GLU- 79 16.64 +/- 1.93 0.000% * 0.1222% (0.11 0.02 0.02) = 0.000% HB ILE 56 - HB3 GLU- 79 20.61 +/- 0.73 0.000% * 0.5448% (0.48 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB3 GLU- 79 19.54 +/- 1.37 0.000% * 0.2004% (0.18 0.02 0.02) = 0.000% HB ILE 103 - HB3 GLU- 79 19.16 +/- 0.95 0.000% * 0.1716% (0.15 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 GLN 90 21.32 +/- 0.86 0.000% * 0.2599% (0.23 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 GLN 90 21.50 +/- 1.31 0.000% * 0.2599% (0.23 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 GLN 90 21.40 +/- 1.40 0.000% * 0.2249% (0.20 0.02 0.02) = 0.000% HB3 ASP- 105 - HB3 GLU- 79 21.72 +/- 0.64 0.000% * 0.2317% (0.20 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 GLN 90 23.66 +/- 1.04 0.000% * 0.3782% (0.33 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB3 GLU- 79 24.73 +/- 0.59 0.000% * 0.4118% (0.36 0.02 0.02) = 0.000% T HB3 LYS+ 38 - HB2 GLN 90 30.07 +/- 1.02 0.000% * 0.4620% (0.40 0.02 0.02) = 0.000% HG3 PRO 68 - HB3 GLU- 79 26.08 +/- 0.73 0.000% * 0.1455% (0.13 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 GLN 90 31.42 +/- 1.22 0.000% * 0.1633% (0.14 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 1052 (2.27, 2.15, 31.73 ppm): 14 chemical-shift based assignments, quality = 0.475, support = 3.31, residual support = 82.4: * O T QG GLN 90 - HB2 GLN 90 2.31 +/- 0.08 99.989% * 93.3403% (0.47 3.31 82.43) = 100.000% kept T QG GLN 90 - HB3 GLU- 79 12.39 +/- 1.36 0.005% * 0.5023% (0.42 0.02 0.02) = 0.000% HB2 ASP- 44 - HB3 GLU- 79 13.32 +/- 0.77 0.003% * 0.6291% (0.53 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 GLN 90 16.59 +/- 0.68 0.001% * 0.7058% (0.59 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 GLU- 79 16.39 +/- 0.52 0.001% * 0.5664% (0.48 0.02 0.02) = 0.000% QG GLU- 15 - HB3 GLU- 79 19.31 +/- 1.58 0.000% * 0.6386% (0.54 0.02 0.02) = 0.000% QG GLU- 14 - HB3 GLU- 79 20.53 +/- 2.37 0.000% * 0.6136% (0.52 0.02 0.02) = 0.000% QB MET 11 - HB3 GLU- 79 24.44 +/- 4.27 0.000% * 0.2757% (0.23 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 GLN 90 24.79 +/- 0.93 0.000% * 0.6354% (0.54 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 GLU- 79 21.13 +/- 0.51 0.000% * 0.1784% (0.15 0.02 0.02) = 0.000% QG GLU- 15 - HB2 GLN 90 28.77 +/- 1.45 0.000% * 0.7165% (0.60 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 GLN 90 23.22 +/- 0.54 0.000% * 0.2002% (0.17 0.02 0.02) = 0.000% QG GLU- 14 - HB2 GLN 90 30.26 +/- 2.62 0.000% * 0.6884% (0.58 0.02 0.02) = 0.000% QB MET 11 - HB2 GLN 90 35.61 +/- 4.17 0.000% * 0.3093% (0.26 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 1053 (4.46, 1.87, 31.73 ppm): 4 chemical-shift based assignments, quality = 0.638, support = 3.87, residual support = 82.4: * O T HA GLN 90 - HB3 GLN 90 2.78 +/- 0.29 99.997% * 98.9222% (0.64 3.87 82.43) = 100.000% kept HA ALA 110 - HB3 GLN 90 18.22 +/- 0.87 0.002% * 0.4471% (0.56 0.02 0.02) = 0.000% HA PHE 55 - HB3 GLN 90 22.57 +/- 0.62 0.000% * 0.5247% (0.65 0.02 0.02) = 0.000% HA VAL 42 - HB3 GLN 90 18.51 +/- 0.46 0.001% * 0.1059% (0.13 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 1054 (2.15, 1.87, 31.73 ppm): 5 chemical-shift based assignments, quality = 0.405, support = 4.0, residual support = 82.4: * O T HB2 GLN 90 - HB3 GLN 90 1.75 +/- 0.00 100.000% * 97.5506% (0.40 4.00 82.43) = 100.000% kept T HB3 GLU- 79 - HB3 GLN 90 14.61 +/- 1.92 0.000% * 0.7097% (0.59 0.02 0.02) = 0.000% HB3 GLU- 29 - HB3 GLN 90 23.32 +/- 1.60 0.000% * 0.7097% (0.59 0.02 0.02) = 0.000% QB GLU- 36 - HB3 GLN 90 26.10 +/- 0.94 0.000% * 0.7689% (0.64 0.02 0.02) = 0.000% HG3 GLU- 29 - HB3 GLN 90 25.35 +/- 1.57 0.000% * 0.2611% (0.22 0.02 0.02) = 0.000% Distance limit 2.54 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 (0.44) kept Peak 1056 (2.27, 1.87, 31.73 ppm): 7 chemical-shift based assignments, quality = 0.522, support = 3.31, residual support = 82.4: * O T QG GLN 90 - HB3 GLN 90 2.46 +/- 0.09 99.999% * 96.6298% (0.52 3.31 82.43) = 100.000% kept HB2 ASP- 44 - HB3 GLN 90 16.55 +/- 0.55 0.001% * 0.7306% (0.65 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 GLN 90 24.74 +/- 0.82 0.000% * 0.6578% (0.59 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 GLN 90 23.00 +/- 0.47 0.000% * 0.2073% (0.19 0.02 0.02) = 0.000% QG GLU- 15 - HB3 GLN 90 28.76 +/- 1.28 0.000% * 0.7417% (0.66 0.02 0.02) = 0.000% QG GLU- 14 - HB3 GLN 90 30.30 +/- 2.63 0.000% * 0.7126% (0.64 0.02 0.02) = 0.000% QB MET 11 - HB3 GLN 90 35.66 +/- 4.28 0.000% * 0.3202% (0.29 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 1057 (4.46, 2.27, 34.07 ppm): 4 chemical-shift based assignments, quality = 0.748, support = 2.96, residual support = 82.4: * O T HA GLN 90 - QG GLN 90 2.57 +/- 0.47 99.994% * 98.5956% (0.75 2.96 82.43) = 100.000% kept HA ALA 110 - QG GLN 90 16.36 +/- 0.85 0.003% * 0.5826% (0.65 0.02 0.02) = 0.000% HA PHE 55 - QG GLN 90 19.93 +/- 1.04 0.001% * 0.6837% (0.77 0.02 0.02) = 0.000% HA VAL 42 - QG GLN 90 16.77 +/- 0.63 0.002% * 0.1380% (0.15 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1058 (2.15, 2.27, 34.07 ppm): 5 chemical-shift based assignments, quality = 0.475, support = 3.31, residual support = 82.4: * O T HB2 GLN 90 - QG GLN 90 2.31 +/- 0.08 99.994% * 97.0573% (0.47 3.31 82.43) = 100.000% kept T HB3 GLU- 79 - QG GLN 90 12.39 +/- 1.36 0.005% * 0.8527% (0.69 0.02 0.02) = 0.000% HB3 GLU- 29 - QG GLN 90 20.66 +/- 1.42 0.000% * 0.8527% (0.69 0.02 0.02) = 0.000% QB GLU- 36 - QG GLN 90 23.51 +/- 1.00 0.000% * 0.9237% (0.75 0.02 0.02) = 0.000% T HG3 GLU- 29 - QG GLN 90 22.49 +/- 1.30 0.000% * 0.3137% (0.25 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 1059 (1.87, 2.27, 34.07 ppm): 12 chemical-shift based assignments, quality = 0.522, support = 3.31, residual support = 82.4: * O T HB3 GLN 90 - QG GLN 90 2.46 +/- 0.09 97.186% * 95.2568% (0.52 3.31 82.43) = 99.989% kept QB LYS+ 81 - QG GLN 90 6.32 +/- 1.45 1.079% * 0.6749% (0.61 0.02 0.02) = 0.008% T HB2 MET 92 - QG GLN 90 7.24 +/- 2.23 1.725% * 0.1707% (0.15 0.02 0.02) = 0.003% QB LYS+ 106 - QG GLN 90 12.68 +/- 0.63 0.006% * 0.7203% (0.65 0.02 0.02) = 0.000% HB ILE 56 - QG GLN 90 17.22 +/- 1.09 0.001% * 0.7610% (0.69 0.02 0.02) = 0.000% HB ILE 103 - QG GLN 90 14.82 +/- 1.02 0.002% * 0.2398% (0.22 0.02 0.02) = 0.000% HB3 GLN 30 - QG GLN 90 19.03 +/- 1.12 0.001% * 0.3236% (0.29 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG GLN 90 18.86 +/- 1.40 0.001% * 0.2800% (0.25 0.02 0.02) = 0.000% HB3 ASP- 105 - QG GLN 90 19.20 +/- 0.66 0.000% * 0.3236% (0.29 0.02 0.02) = 0.000% QB LYS+ 33 - QG GLN 90 21.01 +/- 1.07 0.000% * 0.4709% (0.43 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG GLN 90 26.87 +/- 0.87 0.000% * 0.5751% (0.52 0.02 0.02) = 0.000% HG3 PRO 68 - QG GLN 90 28.06 +/- 0.96 0.000% * 0.2033% (0.18 0.02 0.02) = 0.000% Distance limit 3.18 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 (0.61) 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): 9 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 16.2: * O T QB ALA 91 - HA ALA 91 2.14 +/- 0.01 99.993% * 97.3077% (1.00 3.00 16.16) = 100.000% kept QG2 ILE 56 - HA ALA 91 10.95 +/- 0.53 0.006% * 0.3158% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ALA 91 16.70 +/- 2.82 0.001% * 0.2106% (0.32 0.02 0.02) = 0.000% T QG2 THR 39 - HA ALA 91 21.89 +/- 1.48 0.000% * 0.6487% (1.00 0.02 0.02) = 0.000% QB ALA 34 - HA ALA 91 19.80 +/- 1.27 0.000% * 0.1529% (0.24 0.02 0.02) = 0.000% HG13 ILE 19 - HA ALA 91 24.86 +/- 2.57 0.000% * 0.4327% (0.67 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA ALA 91 25.32 +/- 0.67 0.000% * 0.2435% (0.38 0.02 0.02) = 0.000% HG LEU 71 - HA ALA 91 25.77 +/- 2.21 0.000% * 0.1804% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ALA 91 31.04 +/- 1.14 0.000% * 0.5078% (0.78 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 1063 (4.49, 1.25, 21.56 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 16.2: * O T HA ALA 91 - QB ALA 91 2.14 +/- 0.01 99.968% * 98.0002% (1.00 3.00 16.16) = 100.000% kept HA TRP 27 - QG2 THR 39 8.44 +/- 0.41 0.028% * 0.2577% (0.39 0.02 0.02) = 0.000% HA VAL 107 - QB ALA 91 13.10 +/- 2.27 0.003% * 0.6031% (0.92 0.02 0.02) = 0.000% HA TRP 27 - QB ALA 91 17.26 +/- 1.01 0.000% * 0.5457% (0.84 0.02 0.02) = 0.000% HA VAL 107 - QG2 THR 39 16.89 +/- 0.27 0.000% * 0.2848% (0.44 0.02 0.02) = 0.000% T HA ALA 91 - QG2 THR 39 21.89 +/- 1.48 0.000% * 0.3085% (0.47 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 1064 (1.25, 1.25, 21.56 ppm): 2 diagonal assignments: * QB ALA 91 - QB ALA 91 (1.00) kept QG2 THR 39 - QG2 THR 39 (0.47) kept Peak 1065 (5.07, 3.58, 50.24 ppm): 1 chemical-shift based assignment, quality = 0.487, support = 3.97, residual support = 117.6: * O T HA PRO 93 - HD2 PRO 93 3.98 +/- 0.00 100.000% *100.0000% (0.49 3.97 117.63) = 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): 6 chemical-shift based assignments, quality = 0.487, support = 5.3, residual support = 117.6: * O T HB2 PRO 93 - HD2 PRO 93 3.95 +/- 0.09 99.591% * 99.2190% (0.49 5.30 117.63) = 99.999% kept HB VAL 108 - HD2 PRO 93 10.63 +/- 0.92 0.317% * 0.2270% (0.30 0.02 0.02) = 0.001% HB2 ARG+ 54 - HD2 PRO 93 13.32 +/- 1.23 0.081% * 0.2718% (0.35 0.02 0.02) = 0.000% HB ILE 119 - HD2 PRO 93 19.28 +/- 0.64 0.008% * 0.1041% (0.14 0.02 0.02) = 0.000% HB2 GLN 30 - HD2 PRO 93 23.58 +/- 0.78 0.002% * 0.1041% (0.14 0.02 0.02) = 0.000% HB3 GLU- 100 - HD2 PRO 93 27.37 +/- 0.32 0.001% * 0.0741% (0.10 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 1067 (1.81, 3.58, 50.24 ppm): 7 chemical-shift based assignments, quality = 0.487, support = 3.97, residual support = 117.6: * O T HG2 PRO 93 - HD2 PRO 93 2.30 +/- 0.00 99.998% * 98.1906% (0.49 3.97 117.63) = 100.000% kept QB LYS+ 102 - HD2 PRO 93 19.29 +/- 1.05 0.000% * 0.4134% (0.41 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 PRO 93 15.97 +/- 0.57 0.001% * 0.1376% (0.14 0.02 0.02) = 0.000% QB LYS+ 65 - HD2 PRO 93 20.84 +/- 0.78 0.000% * 0.3301% (0.32 0.02 0.02) = 0.000% HB VAL 41 - HD2 PRO 93 19.92 +/- 0.73 0.000% * 0.2409% (0.24 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 PRO 93 21.73 +/- 0.59 0.000% * 0.3873% (0.38 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 PRO 93 25.12 +/- 0.77 0.000% * 0.3002% (0.30 0.02 0.02) = 0.000% Distance limit 3.47 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 (0.24) kept Peak 1069 (3.34, 3.58, 50.24 ppm): 6 chemical-shift based assignments, quality = 0.381, support = 3.97, residual support = 117.6: * O T HD3 PRO 93 - HD2 PRO 93 1.75 +/- 0.00 99.983% * 97.7660% (0.38 3.97 117.63) = 100.000% kept HB3 CYS 53 - HD2 PRO 93 8.50 +/- 1.03 0.011% * 0.6171% (0.48 0.02 0.02) = 0.000% QB PHE 55 - HD2 PRO 93 9.33 +/- 1.08 0.006% * 0.3818% (0.30 0.02 0.02) = 0.000% HD2 ARG+ 54 - HD2 PRO 93 13.63 +/- 1.11 0.001% * 0.6295% (0.49 0.02 0.02) = 0.000% HB2 PHE 59 - HD2 PRO 93 15.01 +/- 0.75 0.000% * 0.1484% (0.11 0.02 0.02) = 0.000% T HD3 PRO 68 - HD2 PRO 93 25.42 +/- 0.80 0.000% * 0.4571% (0.35 0.02 0.02) = 0.000% Distance limit 2.82 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 = 0.783, support = 5.0, residual support = 117.6: * O T HA PRO 93 - HD3 PRO 93 3.79 +/- 0.00 99.998% * 99.9318% (0.78 5.00 117.63) = 100.000% kept T HA PRO 93 - HD3 PRO 68 22.60 +/- 0.78 0.002% * 0.0682% (0.13 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1071 (2.06, 3.34, 50.24 ppm): 12 chemical-shift based assignments, quality = 0.781, support = 0.02, residual support = 117.4: * O T HB2 PRO 93 - HD3 PRO 93 3.80 +/- 0.29 97.749% * 27.6735% (0.78 0.02 117.63) = 99.774% kept HB ILE 119 - HD3 PRO 68 7.41 +/- 0.47 2.025% * 1.3135% (0.04 0.02 0.02) = 0.098% HB VAL 108 - HD3 PRO 93 12.17 +/- 0.92 0.103% * 16.7848% (0.47 0.02 0.02) = 0.064% T HB2 ARG+ 54 - HD3 PRO 93 12.98 +/- 1.01 0.080% * 20.0951% (0.57 0.02 0.02) = 0.059% HB ILE 119 - HD3 PRO 93 20.05 +/- 0.47 0.005% * 7.6943% (0.22 0.02 0.02) = 0.001% HB2 GLN 30 - HD3 PRO 68 17.03 +/- 1.14 0.014% * 1.3135% (0.04 0.02 0.02) = 0.001% HB2 GLN 30 - HD3 PRO 93 23.36 +/- 0.78 0.002% * 7.6943% (0.22 0.02 0.02) = 0.001% T HB2 PRO 93 - HD3 PRO 68 22.49 +/- 0.99 0.003% * 4.7241% (0.13 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 PRO 68 17.15 +/- 0.39 0.012% * 0.9349% (0.03 0.02 0.02) = 0.000% HB VAL 108 - HD3 PRO 68 21.55 +/- 0.63 0.003% * 2.8653% (0.08 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HD3 PRO 68 23.54 +/- 0.69 0.002% * 3.4304% (0.10 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 PRO 93 27.87 +/- 0.41 0.001% * 5.4765% (0.15 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 9 structures by 0.18 A, eliminated. Peak unassigned. Peak 1072 (1.81, 3.34, 50.24 ppm): 14 chemical-shift based assignments, quality = 0.783, support = 4.0, residual support = 117.6: * O T HG2 PRO 93 - HD3 PRO 93 2.91 +/- 0.00 97.113% * 97.8229% (0.78 4.00 117.63) = 99.998% kept QB LYS+ 66 - HD3 PRO 68 5.32 +/- 0.17 2.671% * 0.0654% (0.10 0.02 0.02) = 0.002% QB LYS+ 65 - HD3 PRO 68 8.53 +/- 0.24 0.156% * 0.0557% (0.09 0.02 0.02) = 0.000% HB2 LEU 71 - HD3 PRO 68 10.66 +/- 0.34 0.041% * 0.0506% (0.08 0.02 0.02) = 0.000% QB LYS+ 102 - HD3 PRO 93 19.93 +/- 0.95 0.001% * 0.4085% (0.65 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 PRO 93 16.69 +/- 0.51 0.003% * 0.1360% (0.22 0.02 0.02) = 0.000% HB VAL 41 - HD3 PRO 68 13.95 +/- 0.66 0.008% * 0.0406% (0.07 0.02 0.02) = 0.000% QB LYS+ 65 - HD3 PRO 93 20.94 +/- 0.59 0.001% * 0.3262% (0.52 0.02 0.02) = 0.000% HB VAL 41 - HD3 PRO 93 20.16 +/- 0.64 0.001% * 0.2381% (0.38 0.02 0.02) = 0.000% QB LYS+ 66 - HD3 PRO 93 22.13 +/- 0.39 0.001% * 0.3828% (0.61 0.02 0.02) = 0.000% QB LYS+ 102 - HD3 PRO 68 18.04 +/- 1.09 0.002% * 0.0697% (0.11 0.02 0.02) = 0.000% HB2 LEU 71 - HD3 PRO 93 25.16 +/- 0.74 0.000% * 0.2967% (0.47 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 PRO 68 17.22 +/- 0.61 0.002% * 0.0232% (0.04 0.02 0.02) = 0.000% T HG2 PRO 93 - HD3 PRO 68 24.19 +/- 1.02 0.000% * 0.0835% (0.13 0.02 0.02) = 0.000% Distance limit 3.52 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 = 0.381, support = 3.97, residual support = 117.6: * O T HD2 PRO 93 - HD3 PRO 93 1.75 +/- 0.00 99.997% * 98.4011% (0.38 3.97 117.63) = 100.000% kept HA THR 77 - HD3 PRO 93 10.41 +/- 0.56 0.002% * 0.7975% (0.61 0.02 0.02) = 0.000% HB2 TRP 27 - HD3 PRO 93 19.41 +/- 0.55 0.000% * 0.4959% (0.38 0.02 0.02) = 0.000% HB2 TRP 27 - HD3 PRO 68 20.69 +/- 0.78 0.000% * 0.0847% (0.07 0.02 0.02) = 0.000% HA THR 77 - HD3 PRO 68 23.65 +/- 0.72 0.000% * 0.1361% (0.10 0.02 0.02) = 0.000% T HD2 PRO 93 - HD3 PRO 68 25.42 +/- 0.80 0.000% * 0.0847% (0.07 0.02 0.02) = 0.000% Distance limit 2.95 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 (0.61) kept HD3 PRO 68 - HD3 PRO 68 (0.10) 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): 6 chemical-shift based assignments, quality = 1.0, support = 5.91, residual support = 117.6: * O T HB2 PRO 93 - HA PRO 93 2.50 +/- 0.21 99.976% * 99.2993% (1.00 5.91 117.63) = 100.000% kept HB VAL 108 - HA PRO 93 10.88 +/- 0.88 0.017% * 0.2037% (0.61 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA PRO 93 13.03 +/- 1.01 0.005% * 0.2438% (0.73 0.02 0.02) = 0.000% HB ILE 119 - HA PRO 93 17.00 +/- 0.48 0.001% * 0.0934% (0.28 0.02 0.02) = 0.000% HB2 GLN 30 - HA PRO 93 20.01 +/- 0.79 0.000% * 0.0934% (0.28 0.02 0.02) = 0.000% HB3 GLU- 100 - HA PRO 93 24.44 +/- 0.59 0.000% * 0.0665% (0.20 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1077 (1.81, 5.07, 63.17 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 117.6: * O T HG2 PRO 93 - HA PRO 93 3.97 +/- 0.00 99.878% * 98.5586% (1.00 5.00 117.63) = 100.000% kept HG12 ILE 103 - HA PRO 93 13.53 +/- 0.58 0.066% * 0.1096% (0.28 0.02 0.02) = 0.000% QB LYS+ 102 - HA PRO 93 17.33 +/- 0.81 0.015% * 0.3293% (0.84 0.02 0.02) = 0.000% HB VAL 41 - HA PRO 93 16.63 +/- 0.63 0.019% * 0.1919% (0.49 0.02 0.02) = 0.000% QB LYS+ 65 - HA PRO 93 18.48 +/- 0.54 0.010% * 0.2629% (0.67 0.02 0.02) = 0.000% QB LYS+ 66 - HA PRO 93 19.52 +/- 0.50 0.007% * 0.3086% (0.78 0.02 0.02) = 0.000% HB2 LEU 71 - HA PRO 93 21.58 +/- 0.70 0.004% * 0.2391% (0.61 0.02 0.02) = 0.000% Distance limit 4.92 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 = 0.487, support = 3.97, residual support = 117.6: * O T HD2 PRO 93 - HA PRO 93 3.98 +/- 0.00 98.782% * 98.7026% (0.49 3.97 117.63) = 99.990% kept HA THR 77 - HA PRO 93 8.42 +/- 0.56 1.198% * 0.7999% (0.78 0.02 0.02) = 0.010% HB2 TRP 27 - HA PRO 93 16.48 +/- 0.58 0.020% * 0.4975% (0.49 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.07 A, kept. Peak 1079 (3.34, 5.07, 63.17 ppm): 6 chemical-shift based assignments, quality = 0.783, support = 5.0, residual support = 117.6: * O T HD3 PRO 93 - HA PRO 93 3.79 +/- 0.00 96.266% * 98.2188% (0.78 5.00 117.63) = 99.982% kept HB3 CYS 53 - HA PRO 93 7.11 +/- 1.20 3.245% * 0.4920% (0.98 0.02 0.02) = 0.017% QB PHE 55 - HA PRO 93 9.81 +/- 0.86 0.370% * 0.3044% (0.61 0.02 0.02) = 0.001% HD2 ARG+ 54 - HA PRO 93 13.54 +/- 1.43 0.058% * 0.5019% (1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HA PRO 93 13.08 +/- 0.53 0.059% * 0.1183% (0.24 0.02 0.02) = 0.000% T HD3 PRO 68 - HA PRO 93 22.60 +/- 0.78 0.002% * 0.3645% (0.73 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1081 (2.06, 2.06, 34.10 ppm): 1 diagonal assignment: * HB2 PRO 93 - HB2 PRO 93 (1.00) kept Peak 1082 (1.81, 2.06, 34.10 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 117.6: * O T HG2 PRO 93 - HB2 PRO 93 2.66 +/- 0.32 99.992% * 98.6635% (1.00 5.40 117.63) = 100.000% kept HG12 ILE 103 - HB2 PRO 93 15.12 +/- 0.84 0.003% * 0.1016% (0.28 0.02 0.02) = 0.000% QB LYS+ 65 - HB2 PRO 93 17.69 +/- 0.73 0.001% * 0.2438% (0.67 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 PRO 93 18.89 +/- 0.85 0.001% * 0.3053% (0.84 0.02 0.02) = 0.000% QB LYS+ 66 - HB2 PRO 93 18.89 +/- 0.57 0.001% * 0.2861% (0.78 0.02 0.02) = 0.000% HB VAL 41 - HB2 PRO 93 17.90 +/- 0.97 0.001% * 0.1779% (0.49 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 PRO 93 22.24 +/- 1.28 0.000% * 0.2217% (0.61 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 1083 (3.58, 2.06, 34.10 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 5.3, residual support = 117.6: * O T HD2 PRO 93 - HB2 PRO 93 3.95 +/- 0.09 99.565% * 99.0258% (0.49 5.30 117.63) = 99.997% kept HA THR 77 - HB2 PRO 93 9.93 +/- 0.68 0.423% * 0.6007% (0.78 0.02 0.02) = 0.003% HB2 TRP 27 - HB2 PRO 93 17.92 +/- 0.93 0.012% * 0.3735% (0.49 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 1084 (3.34, 2.06, 34.10 ppm): 6 chemical-shift based assignments, quality = 0.782, support = 5.39, residual support = 117.5: * O T HD3 PRO 93 - HB2 PRO 93 3.80 +/- 0.29 83.181% * 98.3480% (0.78 5.40 117.63) = 99.909% kept HB3 CYS 53 - HB2 PRO 93 5.34 +/- 0.95 15.385% * 0.4563% (0.98 0.02 0.02) = 0.086% QB PHE 55 - HB2 PRO 93 7.86 +/- 0.71 1.206% * 0.2824% (0.61 0.02 0.02) = 0.004% T HD2 ARG+ 54 - HB2 PRO 93 11.31 +/- 1.21 0.130% * 0.4655% (1.00 0.02 0.02) = 0.001% HB2 PHE 59 - HB2 PRO 93 12.16 +/- 0.57 0.096% * 0.1097% (0.24 0.02 0.02) = 0.000% T HD3 PRO 68 - HB2 PRO 93 22.49 +/- 0.99 0.002% * 0.3380% (0.73 0.02 0.02) = 0.000% Distance limit 4.51 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 = 5.0, residual support = 117.6: * O T HA PRO 93 - HG2 PRO 93 3.97 +/- 0.00 100.000% *100.0000% (1.00 5.00 117.63) = 100.000% kept Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 1086 (2.06, 1.81, 24.81 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 117.6: * O T HB2 PRO 93 - HG2 PRO 93 2.66 +/- 0.32 99.926% * 99.2328% (1.00 5.40 117.63) = 100.000% kept HB VAL 108 - HG2 PRO 93 10.59 +/- 1.26 0.052% * 0.2230% (0.61 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG2 PRO 93 11.45 +/- 1.27 0.021% * 0.2670% (0.73 0.02 0.02) = 0.000% HB ILE 119 - HG2 PRO 93 18.01 +/- 0.75 0.001% * 0.1022% (0.28 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 PRO 93 23.36 +/- 1.06 0.000% * 0.1022% (0.28 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 PRO 93 27.39 +/- 0.51 0.000% * 0.0728% (0.20 0.02 0.02) = 0.000% Distance limit 3.79 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 = 0.487, support = 3.97, residual support = 117.6: * O T HD2 PRO 93 - HG2 PRO 93 2.30 +/- 0.00 99.994% * 98.7026% (0.49 3.97 117.63) = 100.000% kept HA THR 77 - HG2 PRO 93 11.73 +/- 0.78 0.006% * 0.7999% (0.78 0.02 0.02) = 0.000% HB2 TRP 27 - HG2 PRO 93 20.01 +/- 0.84 0.000% * 0.4975% (0.49 0.02 0.02) = 0.000% Distance limit 3.93 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 = 0.783, support = 4.0, residual support = 117.6: * O T HD3 PRO 93 - HG2 PRO 93 2.91 +/- 0.00 98.251% * 97.7834% (0.78 4.00 117.63) = 99.990% kept HB3 CYS 53 - HG2 PRO 93 6.84 +/- 1.33 1.324% * 0.6123% (0.98 0.02 0.02) = 0.008% QB PHE 55 - HG2 PRO 93 7.65 +/- 0.90 0.386% * 0.3789% (0.61 0.02 0.02) = 0.002% HD2 ARG+ 54 - HG2 PRO 93 11.80 +/- 1.10 0.026% * 0.6247% (1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 PRO 93 13.40 +/- 0.86 0.011% * 0.1473% (0.24 0.02 0.02) = 0.000% T HD3 PRO 68 - HG2 PRO 93 24.19 +/- 1.02 0.000% * 0.4536% (0.73 0.02 0.02) = 0.000% Distance limit 4.01 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): 8 chemical-shift based assignments, quality = 0.667, support = 2.43, residual support = 17.0: * O T HB THR 94 - HA THR 94 3.00 +/- 0.02 99.944% * 94.5311% (0.67 2.43 17.02) = 100.000% kept QB SER 48 - HA THR 94 11.78 +/- 0.64 0.029% * 0.9738% (0.84 0.02 0.02) = 0.000% QB SER 85 - HA THR 94 13.91 +/- 0.43 0.010% * 0.7776% (0.67 0.02 0.02) = 0.000% HA2 GLY 51 - HA THR 94 14.22 +/- 0.69 0.009% * 0.5008% (0.43 0.02 0.02) = 0.000% HA ALA 120 - HA THR 94 17.66 +/- 0.42 0.002% * 1.1658% (1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA THR 94 17.65 +/- 0.39 0.002% * 0.6366% (0.55 0.02 0.02) = 0.000% HA LYS+ 65 - HA THR 94 20.48 +/- 0.46 0.001% * 0.6366% (0.55 0.02 0.02) = 0.000% HA2 GLY 16 - HA THR 94 21.80 +/- 0.33 0.001% * 0.7776% (0.67 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1092 (1.19, 4.95, 63.38 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 17.0: * O T QG2 THR 94 - HA THR 94 2.70 +/- 0.06 99.979% * 97.9544% (1.00 2.00 17.02) = 100.000% kept HB3 LYS+ 112 - HA THR 94 12.87 +/- 0.56 0.009% * 0.9747% (1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HA THR 94 12.27 +/- 0.42 0.012% * 0.5941% (0.61 0.02 0.02) = 0.000% HB3 LEU 71 - HA THR 94 21.34 +/- 0.58 0.000% * 0.4768% (0.49 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 1093 (4.95, 3.95, 72.97 ppm): 1 chemical-shift based assignment, quality = 0.667, support = 2.43, residual support = 17.0: * O T HA THR 94 - HB THR 94 3.00 +/- 0.02 100.000% *100.0000% (0.67 2.43 17.02) = 100.000% kept Distance limit 4.15 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 (0.44) kept Peak 1095 (1.19, 3.95, 72.97 ppm): 4 chemical-shift based assignments, quality = 0.667, support = 1.89, residual support = 17.0: * O T QG2 THR 94 - HB THR 94 2.17 +/- 0.00 99.998% * 97.8429% (0.67 1.89 17.02) = 100.000% kept HB3 LYS+ 112 - HB THR 94 15.75 +/- 0.56 0.001% * 1.0278% (0.66 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB THR 94 14.92 +/- 0.38 0.001% * 0.6265% (0.40 0.02 0.02) = 0.000% HB3 LEU 71 - HB THR 94 21.66 +/- 0.65 0.000% * 0.5028% (0.32 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 1096 (4.95, 1.19, 21.81 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 2.0, residual support = 17.0: * O T HA THR 94 - QG2 THR 94 2.70 +/- 0.06 100.000% *100.0000% (1.00 2.00 17.02) = 100.000% kept Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 1097 (3.95, 1.19, 21.81 ppm): 8 chemical-shift based assignments, quality = 0.667, support = 1.89, residual support = 17.0: * O T HB THR 94 - QG2 THR 94 2.17 +/- 0.00 99.977% * 93.0881% (0.67 1.89 17.02) = 100.000% kept QB SER 85 - QG2 THR 94 10.03 +/- 0.55 0.011% * 0.9828% (0.67 0.02 0.02) = 0.000% QB SER 48 - QG2 THR 94 10.91 +/- 0.76 0.007% * 1.2307% (0.84 0.02 0.02) = 0.000% HA ALA 120 - QG2 THR 94 14.66 +/- 0.47 0.001% * 1.4735% (1.00 0.02 0.02) = 0.000% HA LYS+ 121 - QG2 THR 94 14.10 +/- 0.50 0.001% * 0.8046% (0.55 0.02 0.02) = 0.000% HA2 GLY 51 - QG2 THR 94 14.30 +/- 0.56 0.001% * 0.6329% (0.43 0.02 0.02) = 0.000% HA2 GLY 16 - QG2 THR 94 18.31 +/- 0.29 0.000% * 0.9828% (0.67 0.02 0.02) = 0.000% HA LYS+ 65 - QG2 THR 94 17.78 +/- 0.32 0.000% * 0.8046% (0.55 0.02 0.02) = 0.000% Distance limit 3.12 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 = 70.5: * O T HB2 PHE 95 - HA PHE 95 2.69 +/- 0.25 100.000% *100.0000% (1.00 3.44 70.52) = 100.000% kept Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 1101 (2.54, 5.96, 55.53 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 70.5: * O T HB3 PHE 95 - HA PHE 95 2.89 +/- 0.28 99.986% * 99.4333% (1.00 3.44 70.52) = 100.000% kept HG2 GLN 116 - HA PHE 95 13.04 +/- 0.49 0.014% * 0.5667% (0.98 0.02 0.02) = 0.000% Distance limit 3.55 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 = 70.5: * O T HA PHE 95 - HB2 PHE 95 2.69 +/- 0.25 100.000% *100.0000% (1.00 3.44 70.52) = 100.000% kept Distance limit 4.10 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): 2 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 70.5: * O T HB3 PHE 95 - HB2 PHE 95 1.75 +/- 0.00 99.998% * 99.3508% (1.00 3.00 70.52) = 100.000% kept HG2 GLN 116 - HB2 PHE 95 10.70 +/- 0.40 0.002% * 0.6492% (0.98 0.02 0.02) = 0.000% Distance limit 2.85 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 = 3.44, residual support = 70.5: * O T HA PHE 95 - HB3 PHE 95 2.89 +/- 0.28 100.000% *100.0000% (1.00 3.44 70.52) = 100.000% kept Distance limit 3.73 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 = 3.0, residual support = 70.5: * O T HB2 PHE 95 - HB3 PHE 95 1.75 +/- 0.00 100.000% *100.0000% (1.00 3.00 70.52) = 100.000% kept Distance limit 2.82 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 (0.91) kept Peak 1109 (2.21, 5.31, 54.03 ppm): 6 chemical-shift based assignments, quality = 0.956, support = 5.0, residual support = 107.8: * O T HB2 MET 96 - HA MET 96 2.77 +/- 0.03 99.987% * 99.1608% (0.96 5.00 107.82) = 100.000% kept HB VAL 70 - HA MET 96 14.55 +/- 0.38 0.005% * 0.2166% (0.52 0.02 0.02) = 0.000% HG2 GLU- 100 - HA MET 96 15.30 +/- 0.42 0.004% * 0.1931% (0.47 0.02 0.02) = 0.000% HB3 ASP- 76 - HA MET 96 15.84 +/- 0.30 0.003% * 0.1489% (0.36 0.02 0.02) = 0.000% QG GLN 17 - HA MET 96 17.84 +/- 0.52 0.001% * 0.1704% (0.41 0.02 0.02) = 0.000% HB2 GLU- 25 - HA MET 96 20.86 +/- 0.23 0.001% * 0.1103% (0.27 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1110 (1.93, 5.31, 54.03 ppm): 4 chemical-shift based assignments, quality = 0.956, support = 4.44, residual support = 107.8: * O T HB3 MET 96 - HA MET 96 3.00 +/- 0.02 99.978% * 99.2127% (0.96 4.44 107.82) = 100.000% kept HB2 LEU 40 - HA MET 96 12.32 +/- 0.37 0.021% * 0.2710% (0.58 0.02 0.02) = 0.000% HB3 GLU- 14 - HA MET 96 24.71 +/- 1.73 0.000% * 0.3244% (0.69 0.02 0.02) = 0.000% HG3 MET 11 - HA MET 96 32.60 +/- 3.51 0.000% * 0.1919% (0.41 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 1111 (2.61, 5.31, 54.03 ppm): 1 chemical-shift based assignment, quality = 0.956, support = 4.44, residual support = 107.8: * O T HG2 MET 96 - HA MET 96 3.21 +/- 0.16 100.000% *100.0000% (0.96 4.44 107.82) = 100.000% kept Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1112 (2.47, 5.31, 54.03 ppm): 2 chemical-shift based assignments, quality = 0.31, support = 4.44, residual support = 107.8: * O T HG3 MET 96 - HA MET 96 2.14 +/- 0.15 100.000% * 99.0834% (0.31 4.44 107.82) = 100.000% kept HG2 GLU- 36 - HA MET 96 21.00 +/- 0.51 0.000% * 0.9166% (0.64 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 1113 (5.31, 2.21, 36.87 ppm): 1 chemical-shift based assignment, quality = 0.956, support = 5.0, residual support = 107.8: * O T HA MET 96 - HB2 MET 96 2.77 +/- 0.03 100.000% *100.0000% (0.96 5.00 107.82) = 100.000% kept Distance limit 4.02 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): 4 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 107.8: * O T HB3 MET 96 - HB2 MET 96 1.75 +/- 0.00 99.999% * 99.1895% (1.00 4.31 107.82) = 100.000% kept HB2 LEU 40 - HB2 MET 96 12.16 +/- 0.35 0.001% * 0.2790% (0.61 0.02 0.02) = 0.000% HB3 GLU- 14 - HB2 MET 96 24.67 +/- 1.79 0.000% * 0.3340% (0.73 0.02 0.02) = 0.000% HG3 MET 11 - HB2 MET 96 32.19 +/- 3.60 0.000% * 0.1976% (0.43 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 1116 (2.61, 2.21, 36.87 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.44, residual support = 107.8: * O T HG2 MET 96 - HB2 MET 96 2.29 +/- 0.03 100.000% *100.0000% (1.00 4.44 107.82) = 100.000% kept Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1117 (2.47, 2.21, 36.87 ppm): 2 chemical-shift based assignments, quality = 0.325, support = 4.44, residual support = 107.8: * O T HG3 MET 96 - HB2 MET 96 2.88 +/- 0.08 99.999% * 99.0834% (0.32 4.44 107.82) = 100.000% kept HG2 GLU- 36 - HB2 MET 96 19.32 +/- 0.52 0.001% * 0.9166% (0.67 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1118 (5.31, 1.93, 36.87 ppm): 1 chemical-shift based assignment, quality = 0.956, support = 4.44, residual support = 107.8: * O T HA MET 96 - HB3 MET 96 3.00 +/- 0.02 100.000% *100.0000% (0.96 4.44 107.82) = 100.000% kept Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 1119 (2.21, 1.93, 36.87 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 107.8: * O T HB2 MET 96 - HB3 MET 96 1.75 +/- 0.00 99.999% * 99.0285% (1.00 4.31 107.82) = 100.000% kept HB3 ASP- 76 - HB3 MET 96 13.39 +/- 0.36 0.001% * 0.1723% (0.38 0.02 0.02) = 0.000% HB VAL 70 - HB3 MET 96 15.46 +/- 0.36 0.000% * 0.2507% (0.55 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 MET 96 15.70 +/- 0.54 0.000% * 0.2235% (0.49 0.02 0.02) = 0.000% QG GLN 17 - HB3 MET 96 17.65 +/- 0.60 0.000% * 0.1972% (0.43 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 MET 96 18.45 +/- 0.30 0.000% * 0.1277% (0.28 0.02 0.02) = 0.000% Distance limit 2.71 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): 1 chemical-shift based assignment, quality = 1.0, support = 3.89, residual support = 107.8: * O T HG2 MET 96 - HB3 MET 96 2.85 +/- 0.10 100.000% *100.0000% (1.00 3.89 107.82) = 100.000% kept Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1122 (2.47, 1.93, 36.87 ppm): 2 chemical-shift based assignments, quality = 0.325, support = 3.76, residual support = 107.8: * O T HG3 MET 96 - HB3 MET 96 2.88 +/- 0.12 99.999% * 98.9198% (0.32 3.76 107.82) = 100.000% kept HG2 GLU- 36 - HB3 MET 96 20.47 +/- 0.63 0.001% * 1.0802% (0.67 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 1123 (5.31, 2.61, 32.67 ppm): 1 chemical-shift based assignment, quality = 0.956, support = 4.44, residual support = 107.8: * O T HA MET 96 - HG2 MET 96 3.21 +/- 0.16 100.000% *100.0000% (0.96 4.44 107.82) = 100.000% kept Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1124 (2.21, 2.61, 32.67 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 107.8: * O T HB2 MET 96 - HG2 MET 96 2.29 +/- 0.03 99.997% * 99.0563% (1.00 4.44 107.82) = 100.000% kept HG2 GLU- 100 - HG2 MET 96 15.57 +/- 0.39 0.001% * 0.2171% (0.49 0.02 0.02) = 0.000% HB VAL 70 - HG2 MET 96 16.74 +/- 0.41 0.001% * 0.2436% (0.55 0.02 0.02) = 0.000% HB3 ASP- 76 - HG2 MET 96 15.90 +/- 0.59 0.001% * 0.1674% (0.38 0.02 0.02) = 0.000% QG GLN 17 - HG2 MET 96 19.80 +/- 0.60 0.000% * 0.1916% (0.43 0.02 0.02) = 0.000% HB2 GLU- 25 - HG2 MET 96 20.39 +/- 0.57 0.000% * 0.1240% (0.28 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 1125 (1.93, 2.61, 32.67 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.89, residual support = 107.8: * O T HB3 MET 96 - HG2 MET 96 2.85 +/- 0.10 99.992% * 99.1031% (1.00 3.89 107.82) = 100.000% kept HB2 LEU 40 - HG2 MET 96 14.02 +/- 0.38 0.007% * 0.3087% (0.61 0.02 0.02) = 0.000% HB3 GLU- 14 - HG2 MET 96 26.84 +/- 1.79 0.000% * 0.3696% (0.73 0.02 0.02) = 0.000% HG3 MET 11 - HG2 MET 96 34.40 +/- 3.64 0.000% * 0.2186% (0.43 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1126 (2.61, 2.61, 32.67 ppm): 1 diagonal assignment: * HG2 MET 96 - HG2 MET 96 (1.00) kept Peak 1127 (2.47, 2.61, 32.67 ppm): 2 chemical-shift based assignments, quality = 0.325, support = 4.0, residual support = 107.8: * O T HG3 MET 96 - HG2 MET 96 1.75 +/- 0.00 100.000% * 98.9832% (0.32 4.00 107.82) = 100.000% kept HG2 GLU- 36 - HG2 MET 96 20.94 +/- 0.44 0.000% * 1.0168% (0.67 0.02 0.02) = 0.000% Distance limit 2.42 A violated in 0 structures by 0.00 A, kept. Peak 1128 (5.31, 2.47, 32.67 ppm): 1 chemical-shift based assignment, quality = 0.31, support = 4.44, residual support = 107.8: * O T HA MET 96 - HG3 MET 96 2.14 +/- 0.15 100.000% *100.0000% (0.31 4.44 107.82) = 100.000% kept Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1129 (2.21, 2.47, 32.67 ppm): 6 chemical-shift based assignments, quality = 0.325, support = 4.44, residual support = 107.8: * O T HB2 MET 96 - HG3 MET 96 2.88 +/- 0.08 99.989% * 99.0563% (0.32 4.44 107.82) = 100.000% kept HB VAL 70 - HG3 MET 96 16.51 +/- 0.45 0.003% * 0.2436% (0.18 0.02 0.02) = 0.000% HG2 GLU- 100 - HG3 MET 96 16.34 +/- 0.48 0.003% * 0.2171% (0.16 0.02 0.02) = 0.000% HB3 ASP- 76 - HG3 MET 96 16.00 +/- 0.44 0.004% * 0.1674% (0.12 0.02 0.02) = 0.000% QG GLN 17 - HG3 MET 96 19.41 +/- 0.54 0.001% * 0.1916% (0.14 0.02 0.02) = 0.000% HB2 GLU- 25 - HG3 MET 96 21.19 +/- 0.40 0.001% * 0.1240% (0.09 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 1130 (1.93, 2.47, 32.67 ppm): 4 chemical-shift based assignments, quality = 0.325, support = 3.76, residual support = 107.8: * O T HB3 MET 96 - HG3 MET 96 2.88 +/- 0.12 99.992% * 99.0720% (0.32 3.76 107.82) = 100.000% kept HB2 LEU 40 - HG3 MET 96 14.09 +/- 0.37 0.008% * 0.3194% (0.20 0.02 0.02) = 0.000% HB3 GLU- 14 - HG3 MET 96 26.51 +/- 1.75 0.000% * 0.3824% (0.24 0.02 0.02) = 0.000% HG3 MET 11 - HG3 MET 96 34.28 +/- 3.62 0.000% * 0.2262% (0.14 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1131 (2.61, 2.47, 32.67 ppm): 1 chemical-shift based assignment, quality = 0.325, support = 4.0, residual support = 107.8: * O T HG2 MET 96 - HG3 MET 96 1.75 +/- 0.00 100.000% *100.0000% (0.32 4.00 107.82) = 100.000% kept Distance limit 2.41 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 (0.11) 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): 4 chemical-shift based assignments, quality = 1.0, support = 2.89, residual support = 55.1: * O T HB2 PHE 97 - HA PHE 97 3.00 +/- 0.14 99.475% * 98.8269% (1.00 2.89 55.15) = 99.998% kept QE LYS+ 106 - HA PHE 97 8.07 +/- 0.84 0.334% * 0.3325% (0.49 0.02 11.78) = 0.001% HB3 PHE 60 - HA PHE 97 9.43 +/- 1.25 0.161% * 0.1610% (0.24 0.02 0.02) = 0.000% HB3 TRP 27 - HA PHE 97 11.68 +/- 0.19 0.030% * 0.6796% (1.00 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 1135 (2.36, 5.36, 56.63 ppm): 4 chemical-shift based assignments, quality = 0.882, support = 3.44, residual support = 55.1: * O T HB3 PHE 97 - HA PHE 97 2.64 +/- 0.22 99.974% * 98.7403% (0.88 3.44 55.15) = 100.000% kept HB2 GLU- 100 - HA PHE 97 11.34 +/- 0.45 0.018% * 0.3166% (0.49 0.02 0.02) = 0.000% HB2 GLN 116 - HA PHE 97 13.76 +/- 0.30 0.006% * 0.4339% (0.67 0.02 0.02) = 0.000% HB2 PRO 58 - HA PHE 97 16.19 +/- 0.30 0.002% * 0.5092% (0.78 0.02 0.02) = 0.000% Distance limit 3.61 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 = 55.1: * O T HA PHE 97 - HB2 PHE 97 3.00 +/- 0.14 100.000% *100.0000% (1.00 2.89 55.15) = 100.000% kept Distance limit 4.01 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): 4 chemical-shift based assignments, quality = 0.882, support = 3.31, residual support = 55.1: * O T HB3 PHE 97 - HB2 PHE 97 1.75 +/- 0.00 99.998% * 98.6925% (0.88 3.31 55.15) = 100.000% kept HB2 GLU- 100 - HB2 PHE 97 11.22 +/- 0.74 0.002% * 0.3287% (0.49 0.02 0.02) = 0.000% HB2 GLN 116 - HB2 PHE 97 12.73 +/- 0.32 0.001% * 0.4504% (0.67 0.02 0.02) = 0.000% HB2 PRO 58 - HB2 PHE 97 17.04 +/- 0.20 0.000% * 0.5285% (0.78 0.02 0.02) = 0.000% Distance limit 2.85 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 = 0.882, support = 3.44, residual support = 55.1: * O T HA PHE 97 - HB3 PHE 97 2.64 +/- 0.22 100.000% *100.0000% (0.88 3.44 55.15) = 100.000% kept Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1140 (2.99, 2.36, 40.60 ppm): 4 chemical-shift based assignments, quality = 0.882, support = 3.31, residual support = 55.1: * O T HB2 PHE 97 - HB3 PHE 97 1.75 +/- 0.00 99.967% * 98.9736% (0.88 3.31 55.15) = 100.000% kept QE LYS+ 106 - HB3 PHE 97 7.45 +/- 1.19 0.028% * 0.2909% (0.43 0.02 11.78) = 0.000% HB3 PHE 60 - HB3 PHE 97 10.17 +/- 1.47 0.004% * 0.1409% (0.21 0.02 0.02) = 0.000% HB3 TRP 27 - HB3 PHE 97 13.94 +/- 0.51 0.000% * 0.5946% (0.88 0.02 0.02) = 0.000% Distance limit 2.79 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 (0.78) 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): 8 chemical-shift based assignments, quality = 0.726, support = 4.97, residual support = 61.2: * O T QB LEU 98 - HA LEU 98 2.18 +/- 0.07 99.994% * 97.8328% (0.73 4.97 61.21) = 100.000% kept HB2 LEU 80 - HA LEU 98 13.56 +/- 0.47 0.002% * 0.5000% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA LEU 98 14.11 +/- 0.49 0.001% * 0.5416% (1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LEU 98 16.45 +/- 0.31 0.001% * 0.5389% (1.00 0.02 0.02) = 0.000% HG LEU 80 - HA LEU 98 14.20 +/- 0.83 0.001% * 0.1072% (0.20 0.02 0.02) = 0.000% QB ALA 110 - HA LEU 98 17.01 +/- 0.56 0.000% * 0.1277% (0.24 0.02 0.02) = 0.000% HG12 ILE 19 - HA LEU 98 19.19 +/- 0.43 0.000% * 0.1758% (0.32 0.02 0.02) = 0.000% QB ALA 12 - HA LEU 98 23.58 +/- 2.17 0.000% * 0.1758% (0.32 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 1144 (0.71, 5.51, 53.84 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 3.77, residual support = 61.2: * T QD1 LEU 98 - HA LEU 98 2.92 +/- 0.32 100.000% *100.0000% (1.00 3.77 61.21) = 100.000% kept Distance limit 3.50 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 = 0.997, support = 3.67, residual support = 59.9: * T QD2 LEU 98 - HA LEU 98 3.90 +/- 0.26 76.107% * 90.7093% (1.00 3.77 61.21) = 97.099% kept QG2 VAL 41 - HA LEU 98 5.02 +/- 0.75 23.568% * 8.7446% (0.88 0.41 17.15) = 2.899% kept T QD1 LEU 80 - HA LEU 98 10.48 +/- 1.10 0.256% * 0.4810% (1.00 0.02 0.02) = 0.002% QD2 LEU 63 - HA LEU 98 12.63 +/- 0.41 0.069% * 0.0651% (0.14 0.02 0.02) = 0.000% Distance limit 4.81 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 = 0.726, support = 4.97, residual support = 61.2: * O T HA LEU 98 - QB LEU 98 2.18 +/- 0.07 100.000% *100.0000% (0.73 4.97 61.21) = 100.000% kept Distance limit 3.40 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 (0.53) kept Peak 1148 (0.71, 1.41, 47.50 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 2.74, residual support = 61.2: * O T QD1 LEU 98 - QB LEU 98 2.19 +/- 0.10 100.000% *100.0000% (0.73 2.74 61.21) = 100.000% kept Distance limit 3.30 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 = 0.718, support = 2.61, residual support = 57.0: * O T QD2 LEU 98 - QB LEU 98 2.08 +/- 0.11 80.894% * 68.7357% (0.73 2.74 61.21) = 90.472% kept QG2 VAL 41 - QB LEU 98 2.98 +/- 0.74 19.077% * 30.6939% (0.64 1.38 17.15) = 9.527% kept T QD1 LEU 80 - QB LEU 98 8.12 +/- 0.99 0.027% * 0.5024% (0.73 0.02 0.02) = 0.000% QD2 LEU 63 - QB LEU 98 12.32 +/- 0.33 0.002% * 0.0680% (0.10 0.02 0.02) = 0.000% Distance limit 3.31 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 = 3.77, residual support = 61.2: * T HA LEU 98 - QD1 LEU 98 2.92 +/- 0.32 100.000% *100.0000% (1.00 3.77 61.21) = 100.000% kept Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1151 (1.41, 0.71, 25.69 ppm): 8 chemical-shift based assignments, quality = 0.726, support = 2.74, residual support = 61.2: * O T QB LEU 98 - QD1 LEU 98 2.19 +/- 0.10 99.937% * 96.1289% (0.73 2.74 61.21) = 100.000% kept HB2 LEU 80 - QD1 LEU 98 8.47 +/- 0.61 0.033% * 0.8931% (0.92 0.02 0.02) = 0.000% HG LEU 80 - QD1 LEU 98 9.32 +/- 1.03 0.021% * 0.1915% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 98 12.17 +/- 0.58 0.004% * 0.9627% (1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 98 13.35 +/- 0.48 0.002% * 0.9675% (1.00 0.02 0.02) = 0.000% QB ALA 110 - QD1 LEU 98 12.91 +/- 0.57 0.003% * 0.2281% (0.24 0.02 0.02) = 0.000% HG12 ILE 19 - QD1 LEU 98 15.27 +/- 0.76 0.001% * 0.3141% (0.32 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 98 19.81 +/- 2.06 0.000% * 0.3141% (0.32 0.02 0.02) = 0.000% Distance limit 4.26 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 = 0.982, support = 1.96, residual support = 60.1: * O T QD2 LEU 98 - QD1 LEU 98 2.02 +/- 0.07 90.756% * 83.8124% (1.00 2.00 61.21) = 98.205% kept QG2 VAL 41 - QD1 LEU 98 3.62 +/- 0.85 9.119% * 15.2361% (0.88 0.41 17.15) = 1.794% T QD1 LEU 80 - QD1 LEU 98 6.65 +/- 1.24 0.122% * 0.8381% (1.00 0.02 0.02) = 0.001% QD2 LEU 63 - QD1 LEU 98 11.08 +/- 0.42 0.003% * 0.1134% (0.14 0.02 0.02) = 0.000% Distance limit 2.59 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 = 3.77, residual support = 61.2: * T HA LEU 98 - QD2 LEU 98 3.90 +/- 0.26 99.643% * 99.6970% (1.00 3.77 61.21) = 99.999% kept T HA LEU 98 - QD1 LEU 80 10.48 +/- 1.10 0.357% * 0.3030% (0.57 0.02 0.02) = 0.001% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 1155 (1.41, 0.55, 25.87 ppm): 16 chemical-shift based assignments, quality = 0.634, support = 2.59, residual support = 65.8: * O T QB LEU 98 - QD2 LEU 98 2.08 +/- 0.11 41.711% * 56.1398% (0.73 2.74 61.21) = 70.560% kept O T HB2 LEU 80 - QD1 LEU 80 2.38 +/- 0.31 21.354% * 33.0914% (0.53 2.21 76.73) = 21.293% kept O HG LEU 80 - QD1 LEU 80 2.12 +/- 0.01 36.831% * 7.3401% (0.11 2.29 76.73) = 8.146% kept HB3 LYS+ 74 - QD1 LEU 80 6.71 +/- 0.84 0.058% * 0.3223% (0.57 0.02 0.02) = 0.001% T HB2 LEU 80 - QD2 LEU 98 7.92 +/- 0.61 0.015% * 0.5216% (0.92 0.02 0.02) = 0.000% T QB LEU 98 - QD1 LEU 80 8.12 +/- 0.99 0.014% * 0.2352% (0.42 0.02 0.02) = 0.000% HG LEU 80 - QD2 LEU 98 8.54 +/- 0.82 0.010% * 0.1118% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD2 LEU 98 11.51 +/- 0.90 0.002% * 0.5622% (1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD1 LEU 80 11.02 +/- 1.01 0.002% * 0.1051% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD2 LEU 98 14.93 +/- 0.76 0.000% * 0.5650% (1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD2 LEU 98 14.48 +/- 0.97 0.000% * 0.1834% (0.32 0.02 0.02) = 0.000% QB ALA 110 - QD2 LEU 98 14.21 +/- 0.73 0.000% * 0.1332% (0.24 0.02 0.02) = 0.000% QB ALA 110 - QD1 LEU 80 13.65 +/- 0.80 0.001% * 0.0764% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 80 19.53 +/- 1.00 0.000% * 0.3239% (0.57 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 80 17.27 +/- 2.10 0.000% * 0.1051% (0.19 0.02 0.02) = 0.000% QB ALA 12 - QD2 LEU 98 19.02 +/- 1.98 0.000% * 0.1834% (0.32 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1156 (0.71, 0.55, 25.87 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 61.2: * O T QD1 LEU 98 - QD2 LEU 98 2.02 +/- 0.07 99.861% * 99.4301% (1.00 2.00 61.21) = 99.999% kept T QD1 LEU 98 - QD1 LEU 80 6.65 +/- 1.24 0.139% * 0.5699% (0.57 0.02 0.02) = 0.001% Distance limit 3.17 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): 6 chemical-shift based assignments, quality = 1.0, support = 6.44, residual support = 161.1: * O T HG3 LYS+ 99 - HA LYS+ 99 3.32 +/- 0.52 97.516% * 98.8924% (1.00 6.44 161.14) = 99.997% kept QG2 THR 39 - HA LYS+ 99 6.48 +/- 0.30 2.369% * 0.1152% (0.38 0.02 0.02) = 0.003% HG LEU 71 - HA LYS+ 99 11.26 +/- 0.85 0.095% * 0.3009% (0.98 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA LYS+ 99 16.27 +/- 0.52 0.009% * 0.3054% (1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA LYS+ 99 16.99 +/- 0.75 0.007% * 0.2709% (0.88 0.02 0.02) = 0.000% QB ALA 91 - HA LYS+ 99 19.28 +/- 1.02 0.003% * 0.1152% (0.38 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.10 A, kept. Peak 1161 (1.70, 4.38, 58.15 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 0.02, residual support = 160.9: * T QD LYS+ 99 - HA LYS+ 99 3.62 +/- 0.33 99.795% * 24.3777% (1.00 0.02 161.14) = 99.821% kept T QD LYS+ 106 - HA LYS+ 99 12.02 +/- 0.50 0.092% * 24.2561% (1.00 0.02 0.02) = 0.091% HB2 LEU 73 - HA LYS+ 99 11.91 +/- 0.66 0.100% * 20.3619% (0.84 0.02 0.02) = 0.083% T QG1 ILE 56 - HA LYS+ 99 17.44 +/- 0.36 0.009% * 5.7469% (0.24 0.02 0.02) = 0.002% HB3 MET 92 - HA LYS+ 99 21.80 +/- 0.96 0.002% * 14.7858% (0.61 0.02 0.02) = 0.002% HD2 LYS+ 111 - HA LYS+ 99 25.07 +/- 1.06 0.001% * 10.4716% (0.43 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 8 structures by 0.21 A, eliminated. Peak unassigned. Peak 1162 (1.33, 4.38, 58.15 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 7.08, residual support = 161.1: * O T HG2 LYS+ 99 - HA LYS+ 99 2.68 +/- 0.36 99.535% * 98.9473% (1.00 7.08 161.14) = 99.999% kept T HG2 LYS+ 38 - HA LYS+ 99 7.29 +/- 0.39 0.379% * 0.2673% (0.96 0.02 0.02) = 0.001% HB2 LEU 31 - HA LYS+ 99 9.29 +/- 0.56 0.069% * 0.1865% (0.67 0.02 0.02) = 0.000% HB2 LEU 63 - HA LYS+ 99 14.49 +/- 0.31 0.006% * 0.0777% (0.28 0.02 0.02) = 0.000% QB ALA 88 - HA LYS+ 99 15.86 +/- 0.39 0.003% * 0.1361% (0.49 0.02 0.02) = 0.000% HB3 LEU 80 - HA LYS+ 99 16.36 +/- 0.38 0.003% * 0.1201% (0.43 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 99 14.25 +/- 0.76 0.006% * 0.0460% (0.16 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LYS+ 99 24.82 +/- 0.72 0.000% * 0.2189% (0.78 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 1163 (3.01, 4.38, 58.15 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.88, residual support = 161.1: * T QE LYS+ 99 - HA LYS+ 99 3.77 +/- 0.21 98.060% * 99.5336% (1.00 5.88 161.14) = 99.996% kept T QE LYS+ 102 - HA LYS+ 99 8.31 +/- 0.77 1.284% * 0.1455% (0.43 0.02 0.02) = 0.002% T QE LYS+ 38 - HA LYS+ 99 8.93 +/- 0.41 0.583% * 0.2651% (0.78 0.02 0.02) = 0.002% HB3 TRP 27 - HA LYS+ 99 12.69 +/- 0.38 0.073% * 0.0557% (0.16 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 1164 (4.38, 1.77, 37.34 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 6.98, residual support = 161.1: * O T HA LYS+ 99 - HB2 LYS+ 99 2.66 +/- 0.30 99.756% * 99.0920% (1.00 6.98 161.14) = 99.999% kept HA ASN 35 - HB2 LYS+ 99 7.92 +/- 0.48 0.176% * 0.2620% (0.92 0.02 0.02) = 0.000% HA LEU 123 - HB2 LYS+ 99 9.30 +/- 0.81 0.067% * 0.2061% (0.73 0.02 0.02) = 0.000% HA ILE 56 - HB2 LYS+ 99 20.53 +/- 0.75 0.001% * 0.2505% (0.88 0.02 0.02) = 0.000% HA ASP- 113 - HB2 LYS+ 99 19.89 +/- 0.55 0.001% * 0.1893% (0.67 0.02 0.02) = 0.000% Distance limit 3.65 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): 6 chemical-shift based assignments, quality = 1.0, support = 6.3, residual support = 161.1: * O T HG3 LYS+ 99 - HB2 LYS+ 99 2.87 +/- 0.23 99.588% * 98.8668% (1.00 6.30 161.14) = 99.999% kept QG2 THR 39 - HB2 LYS+ 99 7.55 +/- 0.66 0.388% * 0.1179% (0.38 0.02 0.02) = 0.000% HG LEU 71 - HB2 LYS+ 99 12.64 +/- 1.10 0.019% * 0.3078% (0.98 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB2 LYS+ 99 17.13 +/- 0.97 0.002% * 0.3125% (1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB2 LYS+ 99 18.06 +/- 0.89 0.002% * 0.2772% (0.88 0.02 0.02) = 0.000% QB ALA 91 - HB2 LYS+ 99 19.50 +/- 1.24 0.001% * 0.1179% (0.38 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1167 (1.70, 1.77, 37.34 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.62, residual support = 161.1: * O QD LYS+ 99 - HB2 LYS+ 99 2.58 +/- 0.09 99.974% * 98.6753% (1.00 4.62 161.14) = 100.000% kept QD LYS+ 106 - HB2 LYS+ 99 10.90 +/- 0.56 0.019% * 0.4249% (1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB2 LYS+ 99 13.46 +/- 0.78 0.005% * 0.3567% (0.84 0.02 0.02) = 0.000% QG1 ILE 56 - HB2 LYS+ 99 16.69 +/- 0.58 0.001% * 0.1007% (0.24 0.02 0.02) = 0.000% HB3 MET 92 - HB2 LYS+ 99 21.68 +/- 0.96 0.000% * 0.2590% (0.61 0.02 0.02) = 0.000% HD2 LYS+ 111 - HB2 LYS+ 99 23.61 +/- 1.13 0.000% * 0.1834% (0.43 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.07 A, kept. Peak 1168 (1.33, 1.77, 37.34 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.91, residual support = 161.1: * O HG2 LYS+ 99 - HB2 LYS+ 99 2.75 +/- 0.21 99.810% * 98.9226% (1.00 6.91 161.14) = 100.000% kept HG2 LYS+ 38 - HB2 LYS+ 99 8.25 +/- 0.55 0.151% * 0.2736% (0.96 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 LYS+ 99 11.70 +/- 0.67 0.020% * 0.1909% (0.67 0.02 0.02) = 0.000% HB2 LEU 63 - HB2 LYS+ 99 13.66 +/- 0.69 0.008% * 0.0796% (0.28 0.02 0.02) = 0.000% QB ALA 88 - HB2 LYS+ 99 16.30 +/- 0.39 0.002% * 0.1393% (0.49 0.02 0.02) = 0.000% HB3 ASP- 44 - HB2 LYS+ 99 14.24 +/- 0.93 0.007% * 0.0471% (0.16 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 LYS+ 99 17.71 +/- 0.57 0.002% * 0.1229% (0.43 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB2 LYS+ 99 23.35 +/- 0.76 0.000% * 0.2240% (0.78 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1169 (3.01, 1.77, 37.34 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.63, residual support = 161.1: * QE LYS+ 99 - HB2 LYS+ 99 2.64 +/- 0.95 99.429% * 99.5133% (1.00 5.63 161.14) = 99.999% kept QE LYS+ 38 - HB2 LYS+ 99 9.31 +/- 0.50 0.226% * 0.2767% (0.78 0.02 0.02) = 0.001% QE LYS+ 102 - HB2 LYS+ 99 8.88 +/- 0.91 0.336% * 0.1519% (0.43 0.02 0.02) = 0.001% HB3 TRP 27 - HB2 LYS+ 99 14.65 +/- 0.68 0.010% * 0.0581% (0.16 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1170 (4.38, 1.24, 26.01 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 6.44, residual support = 161.1: * O T HA LYS+ 99 - HG3 LYS+ 99 3.32 +/- 0.52 97.989% * 99.0169% (1.00 6.44 161.14) = 99.994% kept HA ASN 35 - HG3 LYS+ 99 6.82 +/- 0.63 1.779% * 0.2837% (0.92 0.02 0.02) = 0.005% HA LEU 123 - HG3 LYS+ 99 9.58 +/- 0.59 0.230% * 0.2232% (0.73 0.02 0.02) = 0.001% HA ASP- 113 - HG3 LYS+ 99 21.67 +/- 0.54 0.002% * 0.2050% (0.67 0.02 0.02) = 0.000% HA ILE 56 - HG3 LYS+ 99 22.70 +/- 0.71 0.001% * 0.2712% (0.88 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 1172 (1.24, 1.24, 26.01 ppm): 1 diagonal assignment: * HG3 LYS+ 99 - HG3 LYS+ 99 (1.00) kept Peak 1175 (3.01, 1.24, 26.01 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 161.1: * O T QE LYS+ 99 - HG3 LYS+ 99 2.69 +/- 0.31 99.562% * 99.4842% (1.00 5.31 161.14) = 99.999% kept T QE LYS+ 38 - HG3 LYS+ 99 7.34 +/- 0.49 0.309% * 0.2933% (0.78 0.02 0.02) = 0.001% T QE LYS+ 102 - HG3 LYS+ 99 9.56 +/- 1.30 0.126% * 0.1609% (0.43 0.02 0.02) = 0.000% HB3 TRP 27 - HG3 LYS+ 99 15.79 +/- 0.73 0.003% * 0.0616% (0.16 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1176 (4.38, 1.70, 30.22 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.81, residual support = 161.1: * T HA LYS+ 99 - QD LYS+ 99 3.62 +/- 0.33 94.888% * 97.7905% (1.00 5.82 161.14) = 99.985% kept HA LEU 123 - QD LYS+ 99 6.93 +/- 0.79 3.062% * 0.2442% (0.73 0.02 0.02) = 0.008% HA ASN 35 - QD LYS+ 99 7.10 +/- 0.80 1.860% * 0.3104% (0.92 0.02 0.02) = 0.006% T HA LYS+ 99 - QD LYS+ 106 12.02 +/- 0.50 0.086% * 0.2700% (0.80 0.02 0.02) = 0.000% T HA ILE 56 - QD LYS+ 106 14.79 +/- 0.96 0.025% * 0.2383% (0.71 0.02 0.02) = 0.000% HA ASP- 113 - QD LYS+ 106 14.38 +/- 1.10 0.030% * 0.1801% (0.54 0.02 0.02) = 0.000% T HA LEU 123 - QD LYS+ 106 14.84 +/- 0.81 0.024% * 0.1961% (0.58 0.02 0.02) = 0.000% HA ASN 35 - QD LYS+ 106 16.43 +/- 0.59 0.013% * 0.2493% (0.74 0.02 0.02) = 0.000% HA ASP- 113 - QD LYS+ 99 18.26 +/- 0.73 0.007% * 0.2243% (0.67 0.02 0.02) = 0.000% T HA ILE 56 - QD LYS+ 99 19.33 +/- 0.73 0.005% * 0.2968% (0.88 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 1179 (1.33, 1.70, 30.22 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 5.86, residual support = 161.1: * O HG2 LYS+ 99 - QD LYS+ 99 2.25 +/- 0.13 99.651% * 97.4767% (1.00 5.86 161.14) = 99.999% kept HG2 LYS+ 38 - QD LYS+ 99 6.14 +/- 0.70 0.299% * 0.3178% (0.96 0.02 0.02) = 0.001% QB ALA 88 - QD LYS+ 106 9.79 +/- 1.34 0.021% * 0.1299% (0.39 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 99 11.55 +/- 0.83 0.006% * 0.2217% (0.67 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD LYS+ 106 13.10 +/- 0.56 0.003% * 0.2669% (0.80 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 106 14.07 +/- 1.41 0.002% * 0.2089% (0.63 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 99 12.14 +/- 0.53 0.005% * 0.0924% (0.28 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 106 11.75 +/- 0.67 0.006% * 0.0439% (0.13 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 106 16.34 +/- 0.94 0.001% * 0.1780% (0.54 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 99 13.98 +/- 0.83 0.002% * 0.0547% (0.16 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD LYS+ 106 17.65 +/- 0.83 0.000% * 0.2552% (0.77 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 106 14.56 +/- 0.71 0.002% * 0.0742% (0.22 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 99 16.64 +/- 0.35 0.001% * 0.1618% (0.49 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 106 16.02 +/- 1.01 0.001% * 0.1147% (0.34 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 99 17.36 +/- 0.45 0.000% * 0.1428% (0.43 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 99 22.03 +/- 0.79 0.000% * 0.2602% (0.78 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 1180 (1.24, 1.70, 30.22 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.27, residual support = 161.1: * O HG3 LYS+ 99 - QD LYS+ 99 2.34 +/- 0.12 99.314% * 97.3020% (1.00 5.27 161.14) = 99.999% kept QG2 THR 39 - QD LYS+ 99 5.68 +/- 0.78 0.647% * 0.1385% (0.38 0.02 0.02) = 0.001% HG LEU 71 - QD LYS+ 99 10.42 +/- 1.08 0.017% * 0.3618% (0.98 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 106 11.94 +/- 2.49 0.013% * 0.1112% (0.30 0.02 0.02) = 0.000% HG3 LYS+ 99 - QD LYS+ 106 12.71 +/- 0.54 0.004% * 0.2964% (0.80 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 99 15.66 +/- 0.86 0.001% * 0.3258% (0.88 0.02 0.02) = 0.000% HG2 LYS+ 74 - QD LYS+ 99 15.98 +/- 0.92 0.001% * 0.3673% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - QD LYS+ 106 17.37 +/- 0.52 0.001% * 0.2949% (0.80 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 106 14.84 +/- 0.34 0.002% * 0.1112% (0.30 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 106 19.64 +/- 0.85 0.000% * 0.2905% (0.79 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 99 19.22 +/- 0.93 0.000% * 0.1385% (0.38 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 106 22.02 +/- 0.46 0.000% * 0.2616% (0.71 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 1181 (3.01, 1.70, 30.22 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 161.1: * O QE LYS+ 99 - QD LYS+ 99 2.08 +/- 0.03 99.873% * 98.6965% (1.00 4.97 161.14) = 100.000% kept QE LYS+ 38 - QD LYS+ 99 6.86 +/- 0.63 0.093% * 0.3106% (0.78 0.02 0.02) = 0.000% QE LYS+ 102 - QD LYS+ 99 9.82 +/- 0.99 0.013% * 0.1704% (0.43 0.02 0.02) = 0.000% QE LYS+ 102 - QD LYS+ 106 9.58 +/- 1.07 0.014% * 0.1369% (0.34 0.02 0.02) = 0.000% QE LYS+ 99 - QD LYS+ 106 11.01 +/- 0.92 0.005% * 0.3186% (0.80 0.02 0.02) = 0.000% QE LYS+ 38 - QD LYS+ 106 17.29 +/- 0.76 0.000% * 0.2494% (0.63 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 99 14.03 +/- 0.71 0.001% * 0.0653% (0.16 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 106 17.37 +/- 0.63 0.000% * 0.0524% (0.13 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 1188 (4.38, 3.01, 42.52 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 5.88, residual support = 161.1: * T HA LYS+ 99 - QE LYS+ 99 3.77 +/- 0.21 87.377% * 98.0061% (1.00 5.88 161.14) = 99.974% kept HA LEU 123 - QE LYS+ 99 6.28 +/- 0.62 5.270% * 0.2422% (0.73 0.02 0.02) = 0.015% HA ASN 35 - QE LYS+ 99 7.81 +/- 0.72 1.322% * 0.3079% (0.92 0.02 0.02) = 0.005% HA ASN 35 - QE LYS+ 38 6.54 +/- 0.44 3.407% * 0.0725% (0.22 0.02 0.02) = 0.003% T HA LYS+ 99 - QE LYS+ 102 8.31 +/- 0.77 1.114% * 0.1422% (0.43 0.02 0.02) = 0.002% HA ASN 35 - QE LYS+ 102 9.19 +/- 1.18 0.897% * 0.1313% (0.39 0.02 0.02) = 0.001% T HA LYS+ 99 - QE LYS+ 38 8.93 +/- 0.41 0.515% * 0.0785% (0.24 0.02 0.02) = 0.000% HA LEU 123 - QE LYS+ 38 12.97 +/- 0.95 0.063% * 0.0570% (0.17 0.02 0.02) = 0.000% HA ASP- 113 - QE LYS+ 99 17.25 +/- 0.76 0.011% * 0.2225% (0.67 0.02 0.02) = 0.000% HA ILE 56 - QE LYS+ 99 18.32 +/- 0.72 0.007% * 0.2943% (0.88 0.02 0.02) = 0.000% HA LEU 123 - QE LYS+ 102 16.81 +/- 1.00 0.012% * 0.1033% (0.31 0.02 0.02) = 0.000% HA ILE 56 - QE LYS+ 102 22.10 +/- 1.26 0.002% * 0.1255% (0.38 0.02 0.02) = 0.000% HA ASP- 113 - QE LYS+ 102 23.06 +/- 0.45 0.002% * 0.0949% (0.28 0.02 0.02) = 0.000% HA ASP- 113 - QE LYS+ 38 25.75 +/- 0.71 0.001% * 0.0524% (0.16 0.02 0.02) = 0.000% HA ILE 56 - QE LYS+ 38 26.95 +/- 0.67 0.001% * 0.0693% (0.21 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.06 A, kept. Peak 1189 (1.72, 3.01, 42.52 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.9, residual support = 161.1: HB3 LYS+ 99 - QE LYS+ 99 2.47 +/- 0.24 99.850% * 98.7262% (1.00 4.90 161.14) = 100.000% kept HB3 LYS+ 99 - QE LYS+ 102 8.62 +/- 1.14 0.094% * 0.1720% (0.43 0.02 0.02) = 0.000% HB3 LYS+ 99 - QE LYS+ 38 9.24 +/- 0.43 0.042% * 0.0950% (0.24 0.02 0.02) = 0.000% HB ILE 89 - QE LYS+ 102 12.69 +/- 2.06 0.010% * 0.0939% (0.23 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 99 15.05 +/- 0.63 0.002% * 0.3856% (0.96 0.02 0.02) = 0.000% HB ILE 89 - QE LYS+ 99 17.31 +/- 0.74 0.001% * 0.2202% (0.55 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 102 17.94 +/- 1.11 0.001% * 0.1644% (0.41 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 38 22.78 +/- 0.57 0.000% * 0.0908% (0.23 0.02 0.02) = 0.000% HB ILE 89 - QE LYS+ 38 23.41 +/- 0.71 0.000% * 0.0519% (0.13 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.02 A, kept. Peak 1190 (1.24, 3.01, 42.52 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 161.1: * O T HG3 LYS+ 99 - QE LYS+ 99 2.69 +/- 0.31 97.493% * 97.5536% (1.00 5.31 161.14) = 99.997% kept QG2 THR 39 - QE LYS+ 99 5.82 +/- 0.69 1.836% * 0.1379% (0.38 0.02 0.02) = 0.003% T HG3 LYS+ 99 - QE LYS+ 38 7.34 +/- 0.49 0.301% * 0.0865% (0.24 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QE LYS+ 102 9.56 +/- 1.30 0.123% * 0.1567% (0.43 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 99 10.36 +/- 0.99 0.043% * 0.3601% (0.98 0.02 0.02) = 0.000% QG2 THR 39 - QE LYS+ 38 8.18 +/- 0.38 0.161% * 0.0325% (0.09 0.02 22.04) = 0.000% HG2 LYS+ 74 - QE LYS+ 99 15.32 +/- 0.69 0.004% * 0.3656% (1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 99 15.27 +/- 1.06 0.004% * 0.3242% (0.88 0.02 0.02) = 0.000% QG2 THR 39 - QE LYS+ 102 12.04 +/- 0.81 0.018% * 0.0588% (0.16 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 38 13.67 +/- 0.87 0.007% * 0.0848% (0.23 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 102 16.99 +/- 1.18 0.002% * 0.1536% (0.42 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 102 15.21 +/- 1.45 0.004% * 0.0588% (0.16 0.02 0.02) = 0.000% HG2 LYS+ 74 - QE LYS+ 102 18.60 +/- 1.41 0.001% * 0.1559% (0.42 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 99 18.59 +/- 1.19 0.001% * 0.1379% (0.38 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 102 21.39 +/- 1.09 0.001% * 0.1383% (0.38 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 38 20.02 +/- 0.80 0.001% * 0.0763% (0.21 0.02 0.02) = 0.000% HG2 LYS+ 74 - QE LYS+ 38 21.97 +/- 0.52 0.000% * 0.0861% (0.23 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 38 24.27 +/- 0.86 0.000% * 0.0325% (0.09 0.02 0.02) = 0.000% Distance limit 3.27 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+ 38 - QE LYS+ 38 (0.18) kept QE LYS+ 102 - QE LYS+ 102 (0.18) kept Peak 1194 (3.81, 3.81, 57.72 ppm): 1 diagonal assignment: * HA GLU- 100 - HA GLU- 100 (1.00) kept Peak 1195 (2.37, 3.81, 57.72 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 75.9: * O T HB2 GLU- 100 - HA GLU- 100 3.01 +/- 0.05 99.954% * 98.9872% (1.00 4.26 75.90) = 100.000% kept HB3 PHE 97 - HA GLU- 100 11.00 +/- 0.51 0.043% * 0.3634% (0.78 0.02 0.02) = 0.000% HB2 GLN 116 - HA GLU- 100 22.70 +/- 0.45 0.001% * 0.4439% (0.96 0.02 0.02) = 0.000% QG GLU- 79 - HA GLU- 100 19.18 +/- 1.49 0.002% * 0.1291% (0.28 0.02 0.02) = 0.000% T HB2 PRO 58 - HA GLU- 100 25.57 +/- 0.58 0.000% * 0.0764% (0.16 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 1196 (2.04, 3.81, 57.72 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 75.9: * O T HB3 GLU- 100 - HA GLU- 100 2.37 +/- 0.07 99.971% * 97.8859% (1.00 4.26 75.90) = 100.000% kept HB2 GLN 30 - HA GLU- 100 10.60 +/- 1.31 0.019% * 0.4501% (0.98 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 100 11.77 +/- 1.22 0.009% * 0.3835% (0.84 0.02 0.02) = 0.000% HB ILE 119 - HA GLU- 100 17.71 +/- 0.38 0.001% * 0.4501% (0.98 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLU- 100 17.84 +/- 0.81 0.001% * 0.1277% (0.28 0.02 0.02) = 0.000% HB VAL 108 - HA GLU- 100 22.27 +/- 0.44 0.000% * 0.3334% (0.73 0.02 0.02) = 0.000% HB2 PRO 93 - HA GLU- 100 24.20 +/- 1.09 0.000% * 0.0909% (0.20 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA GLU- 100 31.13 +/- 0.57 0.000% * 0.2785% (0.61 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1197 (2.23, 3.81, 57.72 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.73, residual support = 75.9: * O T HG2 GLU- 100 - HA GLU- 100 3.01 +/- 0.21 99.968% * 98.9987% (1.00 4.73 75.90) = 100.000% kept HB2 MET 96 - HA GLU- 100 12.74 +/- 0.27 0.019% * 0.2038% (0.49 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLU- 100 13.79 +/- 0.40 0.012% * 0.3041% (0.73 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLU- 100 21.56 +/- 1.06 0.001% * 0.4105% (0.98 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 100 26.97 +/- 1.11 0.000% * 0.0829% (0.20 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 1198 (3.81, 2.37, 29.04 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 75.9: * O T HA GLU- 100 - HB2 GLU- 100 3.01 +/- 0.05 99.995% * 99.0931% (1.00 4.26 75.90) = 100.000% kept HA VAL 83 - HB2 GLU- 100 15.90 +/- 1.12 0.005% * 0.4625% (1.00 0.02 0.02) = 0.000% T HD2 PRO 58 - HB2 GLU- 100 25.95 +/- 0.45 0.000% * 0.4444% (0.96 0.02 0.02) = 0.000% Distance limit 3.65 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): 8 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 75.9: * O T HB3 GLU- 100 - HB2 GLU- 100 1.75 +/- 0.00 99.999% * 95.5984% (1.00 2.00 75.90) = 100.000% kept HB2 GLN 30 - HB2 GLU- 100 13.19 +/- 1.26 0.001% * 0.9371% (0.98 0.02 0.02) = 0.000% HG3 GLN 30 - HB2 GLU- 100 14.42 +/- 1.19 0.000% * 0.7985% (0.84 0.02 0.02) = 0.000% HB ILE 119 - HB2 GLU- 100 17.58 +/- 0.60 0.000% * 0.9371% (0.98 0.02 0.02) = 0.000% HB3 PRO 68 - HB2 GLU- 100 17.79 +/- 0.79 0.000% * 0.2658% (0.28 0.02 0.02) = 0.000% HB VAL 108 - HB2 GLU- 100 21.82 +/- 0.88 0.000% * 0.6942% (0.73 0.02 0.02) = 0.000% HB2 PRO 93 - HB2 GLU- 100 25.03 +/- 1.03 0.000% * 0.1892% (0.20 0.02 0.02) = 0.000% HB2 ARG+ 54 - HB2 GLU- 100 32.06 +/- 0.52 0.000% * 0.5798% (0.61 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 1201 (2.23, 2.37, 29.04 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.25, residual support = 75.9: * O T HG2 GLU- 100 - HB2 GLU- 100 3.01 +/- 0.04 99.971% * 98.5485% (1.00 3.25 75.90) = 100.000% kept HB2 ASP- 105 - HB2 GLU- 100 13.23 +/- 0.79 0.015% * 0.4408% (0.73 0.02 0.02) = 0.000% HB2 MET 96 - HB2 GLU- 100 13.30 +/- 0.57 0.014% * 0.2955% (0.49 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 GLU- 100 23.62 +/- 1.08 0.000% * 0.5950% (0.98 0.02 0.02) = 0.000% HG3 MET 92 - HB2 GLU- 100 27.68 +/- 1.28 0.000% * 0.1201% (0.20 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.12 A, kept. Peak 1202 (3.81, 2.04, 29.04 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 75.9: * O T HA GLU- 100 - HB3 GLU- 100 2.37 +/- 0.07 99.999% * 99.0931% (1.00 4.26 75.90) = 100.000% kept HA VAL 83 - HB3 GLU- 100 16.06 +/- 1.04 0.001% * 0.4625% (1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HB3 GLU- 100 26.72 +/- 0.29 0.000% * 0.4444% (0.96 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 1203 (2.37, 2.04, 29.04 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 75.9: * O T HB2 GLU- 100 - HB3 GLU- 100 1.75 +/- 0.00 99.999% * 97.8653% (1.00 2.00 75.90) = 100.000% kept HB3 PHE 97 - HB3 GLU- 100 12.12 +/- 0.48 0.001% * 0.7660% (0.78 0.02 0.02) = 0.000% HB2 GLN 116 - HB3 GLU- 100 23.59 +/- 0.57 0.000% * 0.9356% (0.96 0.02 0.02) = 0.000% QG GLU- 79 - HB3 GLU- 100 21.07 +/- 1.59 0.000% * 0.2721% (0.28 0.02 0.02) = 0.000% HB2 PRO 58 - HB3 GLU- 100 27.12 +/- 0.42 0.000% * 0.1610% (0.16 0.02 0.02) = 0.000% Distance limit 2.61 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): 5 chemical-shift based assignments, quality = 1.0, support = 3.25, residual support = 75.9: * O T HG2 GLU- 100 - HB3 GLU- 100 2.38 +/- 0.09 99.996% * 98.5485% (1.00 3.25 75.90) = 100.000% kept HB2 ASP- 105 - HB3 GLU- 100 14.58 +/- 0.56 0.002% * 0.4408% (0.73 0.02 0.02) = 0.000% HB2 MET 96 - HB3 GLU- 100 14.27 +/- 0.22 0.002% * 0.2955% (0.49 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 GLU- 100 23.69 +/- 1.10 0.000% * 0.5950% (0.98 0.02 0.02) = 0.000% HG3 MET 92 - HB3 GLU- 100 28.60 +/- 1.09 0.000% * 0.1201% (0.20 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 1206 (3.81, 2.23, 38.95 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.73, residual support = 75.9: * O T HA GLU- 100 - HG2 GLU- 100 3.01 +/- 0.21 99.996% * 99.1814% (1.00 4.73 75.90) = 100.000% kept HA VAL 83 - HG2 GLU- 100 16.60 +/- 0.98 0.004% * 0.4175% (1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 GLU- 100 25.57 +/- 0.55 0.000% * 0.4011% (0.96 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1207 (2.37, 2.23, 38.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.25, residual support = 75.9: * O T HB2 GLU- 100 - HG2 GLU- 100 3.01 +/- 0.04 99.958% * 98.6742% (1.00 3.25 75.90) = 100.000% kept HB3 PHE 97 - HG2 GLU- 100 11.30 +/- 0.77 0.040% * 0.4757% (0.78 0.02 0.02) = 0.000% HB2 GLN 116 - HG2 GLU- 100 22.16 +/- 0.73 0.001% * 0.5811% (0.96 0.02 0.02) = 0.000% QG GLU- 79 - HG2 GLU- 100 21.00 +/- 1.50 0.001% * 0.1690% (0.28 0.02 0.02) = 0.000% HB2 PRO 58 - HG2 GLU- 100 25.75 +/- 0.56 0.000% * 0.1000% (0.16 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.01 A, kept. Peak 1208 (2.04, 2.23, 38.95 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.25, residual support = 75.9: * O T HB3 GLU- 100 - HG2 GLU- 100 2.38 +/- 0.09 99.984% * 97.2420% (1.00 3.25 75.90) = 100.000% kept HB2 GLN 30 - HG2 GLU- 100 11.89 +/- 1.29 0.009% * 0.5871% (0.98 0.02 0.02) = 0.000% HG3 GLN 30 - HG2 GLU- 100 13.04 +/- 1.33 0.005% * 0.5003% (0.84 0.02 0.02) = 0.000% HB ILE 119 - HG2 GLU- 100 16.98 +/- 0.49 0.001% * 0.5871% (0.98 0.02 0.02) = 0.000% T HB3 PRO 68 - HG2 GLU- 100 15.93 +/- 0.60 0.001% * 0.1665% (0.28 0.02 0.02) = 0.000% HB VAL 108 - HG2 GLU- 100 23.00 +/- 0.59 0.000% * 0.4350% (0.73 0.02 0.02) = 0.000% HB2 PRO 93 - HG2 GLU- 100 25.44 +/- 1.12 0.000% * 0.1185% (0.20 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG2 GLU- 100 31.73 +/- 0.68 0.000% * 0.3633% (0.61 0.02 0.02) = 0.000% Distance limit 3.06 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): 1 chemical-shift based assignment, quality = 1.0, support = 1.93, residual support = 9.44: * O T HA2 GLY 101 - HA1 GLY 101 1.75 +/- 0.00 100.000% *100.0000% (1.00 1.93 9.44) = 100.000% kept Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 1212 (4.14, 3.52, 45.70 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 1.93, residual support = 9.44: * O T HA1 GLY 101 - HA2 GLY 101 1.75 +/- 0.00 99.994% * 96.4969% (1.00 1.93 9.44) = 100.000% kept HA ALA 34 - HA2 GLY 101 10.46 +/- 1.50 0.004% * 0.8811% (0.88 0.02 0.02) = 0.000% HA ASN 28 - HA2 GLY 101 13.13 +/- 2.48 0.002% * 0.6056% (0.61 0.02 0.02) = 0.000% HA THR 26 - HA2 GLY 101 17.83 +/- 2.45 0.000% * 0.4289% (0.43 0.02 0.02) = 0.000% HA LEU 115 - HA2 GLY 101 19.44 +/- 0.44 0.000% * 0.6659% (0.67 0.02 0.02) = 0.000% HA GLU- 114 - HA2 GLY 101 21.98 +/- 0.89 0.000% * 0.9216% (0.92 0.02 0.02) = 0.000% Distance limit 2.73 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): 7 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 145.9: * O T QB LYS+ 102 - HA LYS+ 102 2.39 +/- 0.05 99.895% * 98.8298% (1.00 5.98 145.85) = 100.000% kept T HB VAL 41 - HA LYS+ 102 8.07 +/- 1.19 0.103% * 0.0654% (0.20 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 102 15.40 +/- 0.80 0.001% * 0.3052% (0.92 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 102 21.38 +/- 0.44 0.000% * 0.2761% (0.84 0.02 0.02) = 0.000% QB LYS+ 65 - HA LYS+ 102 22.03 +/- 0.31 0.000% * 0.3160% (0.96 0.02 0.02) = 0.000% QB LYS+ 66 - HA LYS+ 102 20.75 +/- 0.43 0.000% * 0.1420% (0.43 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 102 23.99 +/- 0.68 0.000% * 0.0654% (0.20 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 1216 (1.45, 4.60, 54.68 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 145.9: * O T HG2 LYS+ 102 - HA LYS+ 102 3.00 +/- 0.52 99.912% * 98.5543% (1.00 5.44 145.85) = 100.000% kept HG LEU 40 - HA LYS+ 102 10.79 +/- 0.57 0.067% * 0.2198% (0.61 0.02 0.02) = 0.000% HG LEU 73 - HA LYS+ 102 14.82 +/- 0.87 0.011% * 0.3464% (0.96 0.02 0.02) = 0.000% HB3 LEU 115 - HA LYS+ 102 19.58 +/- 0.58 0.002% * 0.2198% (0.61 0.02 0.02) = 0.000% HG LEU 67 - HA LYS+ 102 18.79 +/- 1.37 0.003% * 0.1556% (0.43 0.02 0.02) = 0.000% HB3 LEU 67 - HA LYS+ 102 18.63 +/- 0.41 0.002% * 0.1556% (0.43 0.02 0.02) = 0.000% QG LYS+ 66 - HA LYS+ 102 22.64 +/- 0.49 0.001% * 0.2631% (0.73 0.02 0.02) = 0.000% QB ALA 61 - HA LYS+ 102 18.86 +/- 0.38 0.002% * 0.0854% (0.24 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 1217 (1.38, 4.60, 54.68 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 145.8: * O T HG3 LYS+ 102 - HA LYS+ 102 3.29 +/- 0.60 99.611% * 97.3215% (1.00 4.44 145.85) = 99.998% kept T HG3 LYS+ 106 - HA LYS+ 102 9.15 +/- 0.31 0.306% * 0.3867% (0.88 0.02 0.02) = 0.001% HB VAL 42 - HA LYS+ 102 12.84 +/- 0.34 0.040% * 0.4189% (0.96 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 102 14.55 +/- 0.47 0.020% * 0.3867% (0.88 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 102 15.01 +/- 1.05 0.018% * 0.4360% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 102 24.38 +/- 0.40 0.001% * 0.4296% (0.98 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 102 25.04 +/- 0.55 0.001% * 0.4189% (0.96 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 102 20.02 +/- 0.57 0.003% * 0.0593% (0.14 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 102 26.21 +/- 2.43 0.001% * 0.1423% (0.32 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 1218 (1.68, 4.60, 54.68 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 145.9: * T QD LYS+ 102 - HA LYS+ 102 2.67 +/- 0.68 99.918% * 98.2650% (1.00 4.44 145.85) = 100.000% kept QD LYS+ 38 - HA LYS+ 102 11.02 +/- 0.94 0.048% * 0.2684% (0.61 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 102 12.51 +/- 0.80 0.022% * 0.1661% (0.38 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 102 18.07 +/- 0.55 0.002% * 0.3696% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 102 14.98 +/- 0.53 0.007% * 0.1043% (0.24 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 102 22.06 +/- 0.54 0.001% * 0.3905% (0.88 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 102 19.56 +/- 1.27 0.002% * 0.1230% (0.28 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 102 23.22 +/- 0.56 0.001% * 0.1230% (0.28 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 102 25.81 +/- 1.25 0.000% * 0.1901% (0.43 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 1219 (3.02, 4.60, 54.68 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 145.8: * T QE LYS+ 102 - HA LYS+ 102 3.08 +/- 0.45 99.721% * 99.4337% (1.00 4.44 145.85) = 99.999% kept T QE LYS+ 99 - HA LYS+ 102 8.81 +/- 0.37 0.246% * 0.1923% (0.43 0.02 0.02) = 0.000% T QE LYS+ 38 - HA LYS+ 102 12.37 +/- 1.00 0.033% * 0.3740% (0.84 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 1220 (4.60, 1.81, 34.65 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 145.9: * O T HA LYS+ 102 - QB LYS+ 102 2.39 +/- 0.05 99.885% * 99.3870% (1.00 5.98 145.85) = 100.000% kept T HA LYS+ 102 - HB VAL 41 8.07 +/- 1.19 0.103% * 0.0607% (0.18 0.02 0.02) = 0.000% HA CYS 21 - HB VAL 41 11.54 +/- 1.26 0.010% * 0.0405% (0.12 0.02 0.02) = 0.000% HA CYS 21 - QB LYS+ 102 18.56 +/- 0.54 0.000% * 0.2217% (0.67 0.02 0.02) = 0.000% HA1 GLY 109 - QB LYS+ 102 19.03 +/- 0.66 0.000% * 0.0658% (0.20 0.02 0.02) = 0.000% HA TRP 49 - QB LYS+ 102 26.12 +/- 0.85 0.000% * 0.1248% (0.38 0.02 0.02) = 0.000% HA CYS 50 - QB LYS+ 102 23.02 +/- 0.79 0.000% * 0.0547% (0.16 0.02 0.02) = 0.000% HA1 GLY 109 - HB VAL 41 20.60 +/- 1.06 0.000% * 0.0120% (0.04 0.02 0.02) = 0.000% HA CYS 50 - HB VAL 41 20.89 +/- 0.42 0.000% * 0.0100% (0.03 0.02 0.02) = 0.000% HA TRP 49 - HB VAL 41 24.54 +/- 0.63 0.000% * 0.0228% (0.07 0.02 0.02) = 0.000% Distance limit 3.33 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 (0.04) kept Peak 1222 (1.45, 1.81, 34.65 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 145.8: * O T HG2 LYS+ 102 - QB LYS+ 102 2.37 +/- 0.13 99.163% * 98.1886% (1.00 5.31 145.85) = 100.000% kept HG LEU 40 - HB VAL 41 6.22 +/- 1.00 0.584% * 0.0409% (0.11 0.02 11.09) = 0.000% HG LEU 73 - HB VAL 41 7.26 +/- 1.06 0.193% * 0.0645% (0.17 0.02 0.02) = 0.000% HG LEU 40 - QB LYS+ 102 10.75 +/- 1.23 0.016% * 0.2241% (0.61 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HB VAL 41 10.25 +/- 1.17 0.022% * 0.0675% (0.18 0.02 0.02) = 0.000% HG LEU 73 - QB LYS+ 102 15.01 +/- 0.84 0.002% * 0.3533% (0.96 0.02 0.02) = 0.000% HG LEU 67 - HB VAL 41 12.21 +/- 1.10 0.007% * 0.0290% (0.08 0.02 0.02) = 0.000% HB3 LEU 67 - HB VAL 41 12.32 +/- 0.65 0.006% * 0.0290% (0.08 0.02 0.02) = 0.000% HB3 LEU 115 - QB LYS+ 102 18.16 +/- 0.42 0.001% * 0.2241% (0.61 0.02 0.02) = 0.000% HG LEU 67 - QB LYS+ 102 17.99 +/- 1.64 0.001% * 0.1587% (0.43 0.02 0.02) = 0.000% HB3 LEU 67 - QB LYS+ 102 17.78 +/- 0.98 0.001% * 0.1587% (0.43 0.02 0.02) = 0.000% T QG LYS+ 66 - QB LYS+ 102 21.04 +/- 0.78 0.000% * 0.2684% (0.73 0.02 0.02) = 0.000% QB ALA 61 - HB VAL 41 13.34 +/- 0.45 0.003% * 0.0159% (0.04 0.02 0.02) = 0.000% QB ALA 61 - QB LYS+ 102 17.96 +/- 0.44 0.001% * 0.0871% (0.24 0.02 0.02) = 0.000% HB3 LEU 115 - HB VAL 41 16.39 +/- 0.80 0.001% * 0.0409% (0.11 0.02 0.02) = 0.000% T QG LYS+ 66 - HB VAL 41 17.50 +/- 0.50 0.001% * 0.0490% (0.13 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 1223 (1.38, 1.81, 34.65 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 145.8: * O T HG3 LYS+ 102 - QB LYS+ 102 2.31 +/- 0.17 99.430% * 96.9726% (1.00 4.75 145.85) = 99.999% kept T HG3 LYS+ 106 - QB LYS+ 102 8.10 +/- 0.50 0.065% * 0.3605% (0.88 0.02 0.02) = 0.000% T HB VAL 42 - HB VAL 41 6.33 +/- 0.14 0.259% * 0.0713% (0.17 0.02 17.73) = 0.000% HB3 LEU 73 - HB VAL 41 7.54 +/- 1.52 0.184% * 0.0742% (0.18 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HB VAL 41 9.62 +/- 1.18 0.028% * 0.0659% (0.16 0.02 0.02) = 0.000% T HB VAL 42 - QB LYS+ 102 12.94 +/- 0.48 0.004% * 0.3905% (0.96 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB VAL 41 10.70 +/- 1.33 0.018% * 0.0746% (0.18 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QB LYS+ 102 14.52 +/- 1.08 0.002% * 0.3605% (0.88 0.02 0.02) = 0.000% HB3 LEU 73 - QB LYS+ 102 15.17 +/- 1.00 0.001% * 0.4064% (1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HB VAL 41 11.75 +/- 1.30 0.008% * 0.0659% (0.16 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QB LYS+ 102 22.40 +/- 0.49 0.000% * 0.4004% (0.98 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QB LYS+ 102 23.66 +/- 0.85 0.000% * 0.3905% (0.96 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HB VAL 41 18.06 +/- 0.74 0.000% * 0.0713% (0.17 0.02 0.02) = 0.000% HB3 PRO 93 - QB LYS+ 102 18.69 +/- 0.77 0.000% * 0.0553% (0.14 0.02 0.02) = 0.000% T HB2 LYS+ 112 - HB VAL 41 20.91 +/- 0.69 0.000% * 0.0731% (0.18 0.02 0.02) = 0.000% QB ALA 12 - QB LYS+ 102 24.63 +/- 1.96 0.000% * 0.1326% (0.32 0.02 0.02) = 0.000% QB ALA 12 - HB VAL 41 19.88 +/- 2.47 0.000% * 0.0242% (0.06 0.02 0.02) = 0.000% HB3 PRO 93 - HB VAL 41 17.89 +/- 0.83 0.001% * 0.0101% (0.02 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 1224 (1.68, 1.81, 34.65 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 145.9: * O T QD LYS+ 102 - QB LYS+ 102 2.45 +/- 0.33 99.763% * 98.0101% (1.00 4.75 145.85) = 100.000% kept T QD LYS+ 38 - QB LYS+ 102 10.14 +/- 1.84 0.055% * 0.2504% (0.61 0.02 0.02) = 0.000% T QD LYS+ 102 - HB VAL 41 9.17 +/- 1.58 0.111% * 0.0754% (0.18 0.02 0.02) = 0.000% HB VAL 83 - QB LYS+ 102 12.69 +/- 0.86 0.007% * 0.1549% (0.38 0.02 0.02) = 0.000% HB VAL 83 - HB VAL 41 9.93 +/- 0.44 0.031% * 0.0283% (0.07 0.02 0.02) = 0.000% QD LYS+ 38 - HB VAL 41 10.75 +/- 0.31 0.018% * 0.0457% (0.11 0.02 0.02) = 0.000% HB2 LEU 123 - QB LYS+ 102 16.59 +/- 1.15 0.001% * 0.3448% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 121 - QB LYS+ 102 13.48 +/- 0.78 0.005% * 0.0973% (0.24 0.02 0.02) = 0.000% HB2 LEU 123 - HB VAL 41 14.86 +/- 0.65 0.002% * 0.0630% (0.15 0.02 0.02) = 0.000% T HG3 PRO 93 - QB LYS+ 102 20.45 +/- 0.80 0.000% * 0.3643% (0.88 0.02 0.02) = 0.000% HB3 MET 92 - QB LYS+ 102 17.97 +/- 1.65 0.001% * 0.1148% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 121 - HB VAL 41 14.21 +/- 1.13 0.003% * 0.0178% (0.04 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QB LYS+ 102 23.31 +/- 1.20 0.000% * 0.1773% (0.43 0.02 0.02) = 0.000% T QD LYS+ 65 - QB LYS+ 102 21.91 +/- 0.73 0.000% * 0.1148% (0.28 0.02 0.02) = 0.000% T HG3 PRO 93 - HB VAL 41 20.07 +/- 0.76 0.000% * 0.0666% (0.16 0.02 0.02) = 0.000% T QD LYS+ 65 - HB VAL 41 16.85 +/- 0.93 0.001% * 0.0210% (0.05 0.02 0.02) = 0.000% HB3 MET 92 - HB VAL 41 19.19 +/- 1.34 0.001% * 0.0210% (0.05 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB VAL 41 24.14 +/- 1.29 0.000% * 0.0324% (0.08 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.01 A, kept. Peak 1225 (3.02, 1.81, 34.65 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 145.8: * T QE LYS+ 102 - QB LYS+ 102 2.39 +/- 0.45 99.268% * 99.2979% (1.00 4.75 145.85) = 99.999% kept T QE LYS+ 99 - QB LYS+ 102 8.51 +/- 1.19 0.103% * 0.1797% (0.43 0.02 0.02) = 0.000% T QE LYS+ 99 - HB VAL 41 6.74 +/- 0.67 0.512% * 0.0328% (0.08 0.02 0.02) = 0.000% T QE LYS+ 38 - QB LYS+ 102 11.32 +/- 1.73 0.024% * 0.3494% (0.84 0.02 0.02) = 0.000% T QE LYS+ 102 - HB VAL 41 9.25 +/- 1.50 0.085% * 0.0764% (0.18 0.02 0.02) = 0.000% T QE LYS+ 38 - HB VAL 41 12.20 +/- 0.38 0.009% * 0.0638% (0.15 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): 5 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 145.9: * O T HA LYS+ 102 - HG2 LYS+ 102 3.00 +/- 0.52 99.998% * 99.4863% (1.00 5.44 145.85) = 100.000% kept HA CYS 21 - HG2 LYS+ 102 20.65 +/- 0.80 0.001% * 0.2439% (0.67 0.02 0.02) = 0.000% HA1 GLY 109 - HG2 LYS+ 102 22.69 +/- 1.41 0.001% * 0.0724% (0.20 0.02 0.02) = 0.000% HA TRP 49 - HG2 LYS+ 102 30.01 +/- 1.32 0.000% * 0.1373% (0.38 0.02 0.02) = 0.000% HA CYS 50 - HG2 LYS+ 102 26.67 +/- 1.33 0.000% * 0.0602% (0.16 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 1227 (1.81, 1.45, 25.01 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 145.9: * O T QB LYS+ 102 - HG2 LYS+ 102 2.37 +/- 0.13 99.976% * 98.6853% (1.00 5.31 145.85) = 100.000% kept T HB VAL 41 - HG2 LYS+ 102 10.25 +/- 1.17 0.022% * 0.0735% (0.20 0.02 0.02) = 0.000% HB2 LEU 71 - HG2 LYS+ 102 17.19 +/- 1.28 0.001% * 0.3429% (0.92 0.02 0.02) = 0.000% HG2 PRO 93 - HG2 LYS+ 102 23.22 +/- 1.32 0.000% * 0.3102% (0.84 0.02 0.02) = 0.000% QB LYS+ 65 - HG2 LYS+ 102 23.94 +/- 0.81 0.000% * 0.3551% (0.96 0.02 0.02) = 0.000% T QB LYS+ 66 - HG2 LYS+ 102 22.50 +/- 0.80 0.000% * 0.1595% (0.43 0.02 0.02) = 0.000% HB3 GLN 17 - HG2 LYS+ 102 26.11 +/- 1.01 0.000% * 0.0735% (0.20 0.02 0.02) = 0.000% Distance limit 3.10 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): 9 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 145.9: * O T HG3 LYS+ 102 - HG2 LYS+ 102 1.75 +/- 0.00 99.996% * 97.2440% (1.00 4.31 145.85) = 100.000% kept T HG3 LYS+ 106 - HG2 LYS+ 102 10.58 +/- 1.34 0.004% * 0.3979% (0.88 0.02 0.02) = 0.000% HB VAL 42 - HG2 LYS+ 102 15.14 +/- 0.74 0.000% * 0.4311% (0.96 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HG2 LYS+ 102 15.66 +/- 1.35 0.000% * 0.3979% (0.88 0.02 0.02) = 0.000% HB3 LEU 73 - HG2 LYS+ 102 17.18 +/- 1.26 0.000% * 0.4487% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HG2 LYS+ 102 26.39 +/- 1.19 0.000% * 0.4420% (0.98 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HG2 LYS+ 102 27.19 +/- 1.09 0.000% * 0.4311% (0.96 0.02 0.02) = 0.000% HB3 PRO 93 - HG2 LYS+ 102 21.97 +/- 1.37 0.000% * 0.0610% (0.14 0.02 0.02) = 0.000% QB ALA 12 - HG2 LYS+ 102 27.68 +/- 2.42 0.000% * 0.1464% (0.32 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): 9 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 145.9: * O T QD LYS+ 102 - HG2 LYS+ 102 2.21 +/- 0.08 99.981% * 98.2144% (1.00 4.31 145.85) = 100.000% kept QD LYS+ 38 - HG2 LYS+ 102 11.21 +/- 2.04 0.016% * 0.2762% (0.61 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 102 14.32 +/- 1.23 0.002% * 0.1709% (0.38 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 102 19.61 +/- 1.07 0.000% * 0.3804% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 102 16.44 +/- 1.05 0.001% * 0.1074% (0.24 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 102 23.94 +/- 1.39 0.000% * 0.4019% (0.88 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 102 21.18 +/- 1.79 0.000% * 0.1266% (0.28 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 102 25.16 +/- 0.83 0.000% * 0.1266% (0.28 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 102 27.57 +/- 1.75 0.000% * 0.1956% (0.43 0.02 0.02) = 0.000% Distance limit 2.74 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 = 4.31, residual support = 145.8: * O T QE LYS+ 102 - HG2 LYS+ 102 3.26 +/- 0.28 99.756% * 99.4169% (1.00 4.31 145.85) = 99.999% kept T QE LYS+ 99 - HG2 LYS+ 102 10.08 +/- 0.95 0.162% * 0.1980% (0.43 0.02 0.02) = 0.000% T QE LYS+ 38 - HG2 LYS+ 102 12.34 +/- 2.12 0.082% * 0.3850% (0.84 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 1232 (4.60, 1.38, 25.01 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 145.8: * O T HA LYS+ 102 - HG3 LYS+ 102 3.29 +/- 0.60 99.455% * 97.8687% (1.00 4.44 145.85) = 99.999% kept T HA LYS+ 102 - HG3 LYS+ 106 9.15 +/- 0.31 0.305% * 0.0749% (0.17 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 33 10.47 +/- 1.11 0.149% * 0.1362% (0.31 0.02 0.02) = 0.000% T HA LYS+ 102 - HG3 LYS+ 33 14.55 +/- 0.47 0.020% * 0.2042% (0.46 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 65 16.06 +/- 0.88 0.011% * 0.2333% (0.53 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 106 12.84 +/- 0.26 0.041% * 0.0148% (0.03 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 102 20.98 +/- 0.89 0.002% * 0.2939% (0.67 0.02 0.02) = 0.000% T HA LYS+ 102 - HG3 LYS+ 65 25.04 +/- 0.55 0.001% * 0.3498% (0.79 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 65 19.28 +/- 1.35 0.004% * 0.0575% (0.13 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 65 23.37 +/- 1.42 0.001% * 0.1313% (0.30 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 102 22.78 +/- 1.01 0.001% * 0.0872% (0.20 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 65 22.72 +/- 1.71 0.002% * 0.0692% (0.16 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 106 21.85 +/- 0.39 0.002% * 0.0500% (0.11 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 102 30.06 +/- 1.27 0.000% * 0.1654% (0.38 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 102 26.78 +/- 1.16 0.001% * 0.0725% (0.16 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 106 20.11 +/- 0.71 0.003% * 0.0123% (0.03 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 106 24.32 +/- 0.61 0.001% * 0.0281% (0.06 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 33 30.60 +/- 1.41 0.000% * 0.0766% (0.17 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 33 27.72 +/- 0.96 0.000% * 0.0336% (0.08 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 33 29.78 +/- 1.15 0.000% * 0.0404% (0.09 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 1233 (1.81, 1.38, 25.01 ppm): 28 chemical-shift based assignments, quality = 0.896, support = 4.99, residual support = 141.7: * O T QB LYS+ 102 - HG3 LYS+ 102 2.31 +/- 0.17 52.139% * 53.0361% (1.00 4.75 145.85) = 56.717% kept O QB LYS+ 65 - HG3 LYS+ 65 2.35 +/- 0.16 47.003% * 44.8952% (0.76 5.30 136.27) = 43.282% kept HB3 GLN 17 - HG3 LYS+ 65 5.62 +/- 1.28 0.671% * 0.0351% (0.16 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 65 6.62 +/- 0.18 0.092% * 0.0762% (0.34 0.02 27.15) = 0.000% HB2 LEU 71 - HG3 LYS+ 33 7.96 +/- 0.96 0.038% * 0.0956% (0.43 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 LYS+ 106 8.10 +/- 0.50 0.029% * 0.0380% (0.17 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 102 10.70 +/- 1.33 0.008% * 0.0442% (0.20 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 33 9.62 +/- 1.18 0.012% * 0.0205% (0.09 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 LYS+ 65 13.90 +/- 0.94 0.001% * 0.1637% (0.73 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 LYS+ 33 14.52 +/- 1.08 0.001% * 0.1035% (0.46 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 LYS+ 102 17.70 +/- 1.40 0.000% * 0.2062% (0.92 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 106 11.75 +/- 1.30 0.004% * 0.0075% (0.03 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 106 15.39 +/- 0.49 0.001% * 0.0317% (0.14 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 LYS+ 33 19.52 +/- 0.75 0.000% * 0.0990% (0.44 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 65 21.84 +/- 1.87 0.000% * 0.1481% (0.66 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 102 23.28 +/- 1.13 0.000% * 0.1866% (0.84 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 LYS+ 102 24.36 +/- 0.59 0.000% * 0.2136% (0.96 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 LYS+ 65 23.66 +/- 0.85 0.000% * 0.1773% (0.79 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 65 18.06 +/- 0.74 0.000% * 0.0351% (0.16 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 LYS+ 106 18.38 +/- 0.84 0.000% * 0.0351% (0.16 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 33 19.80 +/- 0.92 0.000% * 0.0445% (0.20 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 33 17.53 +/- 1.03 0.000% * 0.0205% (0.09 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 102 22.95 +/- 0.75 0.000% * 0.0960% (0.43 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 LYS+ 106 19.47 +/- 0.28 0.000% * 0.0363% (0.16 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 106 17.76 +/- 0.47 0.000% * 0.0163% (0.07 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 33 28.03 +/- 1.14 0.000% * 0.0865% (0.39 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 102 26.58 +/- 0.97 0.000% * 0.0442% (0.20 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 106 23.60 +/- 0.58 0.000% * 0.0075% (0.03 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 1234 (1.45, 1.38, 25.01 ppm): 32 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 145.8: * O T HG2 LYS+ 102 - HG3 LYS+ 102 1.75 +/- 0.00 99.418% * 95.1003% (1.00 4.31 145.85) = 99.999% kept QB ALA 61 - HG3 LYS+ 65 4.72 +/- 0.91 0.497% * 0.0825% (0.19 0.02 0.02) = 0.000% QG LYS+ 66 - HG3 LYS+ 65 6.35 +/- 0.58 0.053% * 0.2541% (0.58 0.02 27.15) = 0.000% HG LEU 67 - HG3 LYS+ 65 8.28 +/- 0.85 0.011% * 0.1503% (0.34 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 65 8.83 +/- 0.55 0.007% * 0.1503% (0.34 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 33 9.85 +/- 1.01 0.004% * 0.1954% (0.44 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HG3 LYS+ 106 10.58 +/- 1.34 0.004% * 0.0750% (0.17 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 102 13.25 +/- 1.18 0.001% * 0.2675% (0.61 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 65 14.21 +/- 0.83 0.000% * 0.3346% (0.76 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 33 12.57 +/- 0.96 0.001% * 0.1239% (0.28 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 65 14.01 +/- 0.97 0.000% * 0.2123% (0.48 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 106 11.51 +/- 0.45 0.001% * 0.0455% (0.10 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 102 17.29 +/- 1.13 0.000% * 0.4216% (0.96 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HG3 LYS+ 33 15.66 +/- 1.35 0.000% * 0.2044% (0.46 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 65 15.59 +/- 0.89 0.000% * 0.2123% (0.48 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 106 12.70 +/- 0.26 0.001% * 0.0455% (0.10 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 33 15.66 +/- 1.37 0.000% * 0.0878% (0.20 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 33 15.84 +/- 1.14 0.000% * 0.0878% (0.20 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 106 17.08 +/- 1.10 0.000% * 0.0717% (0.16 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 102 21.95 +/- 0.81 0.000% * 0.2675% (0.61 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 102 21.32 +/- 1.59 0.000% * 0.1894% (0.43 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 102 21.09 +/- 0.98 0.000% * 0.1894% (0.43 0.02 0.02) = 0.000% QB ALA 61 - HG3 LYS+ 33 17.47 +/- 0.50 0.000% * 0.0482% (0.11 0.02 0.02) = 0.000% QG LYS+ 66 - HG3 LYS+ 33 21.26 +/- 0.91 0.000% * 0.1484% (0.34 0.02 0.02) = 0.000% QG LYS+ 66 - HG3 LYS+ 102 24.84 +/- 0.83 0.000% * 0.3202% (0.73 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 106 17.89 +/- 2.01 0.000% * 0.0322% (0.07 0.02 0.02) = 0.000% QB ALA 61 - HG3 LYS+ 102 21.08 +/- 0.59 0.000% * 0.1040% (0.24 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 106 17.70 +/- 0.38 0.000% * 0.0322% (0.07 0.02 0.02) = 0.000% QG LYS+ 66 - HG3 LYS+ 106 19.49 +/- 0.68 0.000% * 0.0544% (0.12 0.02 0.02) = 0.000% QB ALA 61 - HG3 LYS+ 106 16.32 +/- 0.36 0.000% * 0.0177% (0.04 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HG3 LYS+ 65 27.19 +/- 1.09 0.000% * 0.3500% (0.79 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 33 24.64 +/- 0.88 0.000% * 0.1239% (0.28 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 (0.76) kept HG3 LYS+ 33 - HG3 LYS+ 33 (0.41) kept HG3 LYS+ 106 - HG3 LYS+ 106 (0.15) kept Peak 1236 (1.68, 1.38, 25.01 ppm): 36 chemical-shift based assignments, quality = 0.85, support = 3.99, residual support = 144.0: * O T QD LYS+ 102 - HG3 LYS+ 102 2.44 +/- 0.10 47.937% * 78.5829% (1.00 4.00 145.85) = 80.809% kept O T QD LYS+ 65 - HG3 LYS+ 65 2.40 +/- 0.15 52.002% * 17.2039% (0.22 3.97 136.27) = 19.191% kept QD LYS+ 38 - HG3 LYS+ 102 11.68 +/- 2.13 0.009% * 0.2383% (0.61 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 106 9.66 +/- 0.98 0.016% * 0.0668% (0.17 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 33 10.76 +/- 1.37 0.009% * 0.1104% (0.28 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 65 14.74 +/- 0.80 0.001% * 0.2605% (0.66 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 33 14.00 +/- 1.22 0.002% * 0.1821% (0.46 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 106 9.37 +/- 0.65 0.016% * 0.0157% (0.04 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 102 14.34 +/- 1.21 0.001% * 0.1475% (0.38 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 33 14.99 +/- 1.36 0.001% * 0.0683% (0.17 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 102 20.12 +/- 1.17 0.000% * 0.3282% (0.84 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 106 15.04 +/- 0.59 0.001% * 0.0558% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 102 16.85 +/- 0.83 0.000% * 0.0926% (0.24 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 106 16.58 +/- 0.43 0.000% * 0.0589% (0.15 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 65 21.88 +/- 1.62 0.000% * 0.2752% (0.70 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 106 15.84 +/- 0.75 0.001% * 0.0405% (0.10 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 106 14.22 +/- 0.84 0.001% * 0.0186% (0.05 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 106 14.96 +/- 0.50 0.001% * 0.0251% (0.06 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 33 20.38 +/- 1.35 0.000% * 0.1521% (0.39 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 65 21.44 +/- 0.77 0.000% * 0.1892% (0.48 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 65 18.37 +/- 0.44 0.000% * 0.0735% (0.19 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 102 23.99 +/- 1.16 0.000% * 0.3467% (0.88 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 65 20.80 +/- 1.20 0.000% * 0.1340% (0.34 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 102 21.11 +/- 1.83 0.000% * 0.1092% (0.28 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 65 24.47 +/- 1.07 0.000% * 0.3119% (0.79 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 106 17.33 +/- 1.30 0.000% * 0.0287% (0.07 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 65 21.94 +/- 0.86 0.000% * 0.1170% (0.30 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 33 19.58 +/- 1.19 0.000% * 0.0506% (0.13 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 65 24.55 +/- 1.21 0.000% * 0.0867% (0.22 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 102 25.57 +/- 0.85 0.000% * 0.1092% (0.28 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 102 27.76 +/- 1.53 0.000% * 0.1688% (0.43 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 33 22.05 +/- 0.92 0.000% * 0.0429% (0.11 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 33 28.05 +/- 1.28 0.000% * 0.1607% (0.41 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 106 21.15 +/- 0.46 0.000% * 0.0186% (0.05 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 33 27.57 +/- 1.25 0.000% * 0.0506% (0.13 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 33 32.82 +/- 1.00 0.000% * 0.0782% (0.20 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 = 145.9: * O T QE LYS+ 102 - HG3 LYS+ 102 2.36 +/- 0.27 99.894% * 97.8010% (1.00 4.00 145.85) = 100.000% kept T QE LYS+ 99 - HG3 LYS+ 102 10.58 +/- 1.19 0.017% * 0.2101% (0.43 0.02 0.02) = 0.000% T QE LYS+ 38 - HG3 LYS+ 33 10.91 +/- 1.36 0.018% * 0.1893% (0.39 0.02 0.02) = 0.000% T QE LYS+ 38 - HG3 LYS+ 102 12.79 +/- 2.21 0.007% * 0.4085% (0.84 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 106 9.62 +/- 0.65 0.025% * 0.0831% (0.17 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 33 11.53 +/- 1.34 0.011% * 0.0973% (0.20 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 33 14.07 +/- 1.15 0.004% * 0.2266% (0.46 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 106 10.42 +/- 1.00 0.021% * 0.0357% (0.07 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 65 16.31 +/- 0.63 0.001% * 0.1667% (0.34 0.02 0.02) = 0.000% T QE LYS+ 38 - HG3 LYS+ 65 22.88 +/- 0.96 0.000% * 0.3242% (0.66 0.02 0.02) = 0.000% T QE LYS+ 38 - HG3 LYS+ 106 17.64 +/- 0.70 0.001% * 0.0694% (0.14 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 65 24.42 +/- 0.82 0.000% * 0.3881% (0.79 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 1238 (4.60, 1.68, 29.29 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 145.9: * T HA LYS+ 102 - QD LYS+ 102 2.67 +/- 0.68 99.214% * 99.0649% (1.00 4.44 145.85) = 100.000% kept HA1 GLY 109 - HD2 LYS+ 111 8.18 +/- 1.57 0.765% * 0.0144% (0.03 0.02 0.02) = 0.000% HA CYS 21 - QD LYS+ 102 18.16 +/- 1.27 0.002% * 0.2975% (0.67 0.02 0.02) = 0.000% HA CYS 21 - QD LYS+ 65 14.74 +/- 0.82 0.008% * 0.0369% (0.08 0.02 0.02) = 0.000% HA1 GLY 109 - QD LYS+ 102 20.15 +/- 1.29 0.001% * 0.0883% (0.20 0.02 0.02) = 0.000% HA CYS 50 - HD2 LYS+ 111 16.39 +/- 1.22 0.004% * 0.0120% (0.03 0.02 0.02) = 0.000% HA TRP 49 - QD LYS+ 102 26.29 +/- 1.54 0.000% * 0.1674% (0.38 0.02 0.02) = 0.000% HA CYS 50 - QD LYS+ 102 23.44 +/- 1.59 0.000% * 0.0734% (0.16 0.02 0.02) = 0.000% T HA LYS+ 102 - QD LYS+ 65 23.22 +/- 0.56 0.000% * 0.0554% (0.12 0.02 0.02) = 0.000% HA CYS 50 - QD LYS+ 65 17.64 +/- 1.16 0.003% * 0.0091% (0.02 0.02 0.02) = 0.000% HA TRP 49 - HD2 LYS+ 111 20.91 +/- 1.32 0.001% * 0.0274% (0.06 0.02 0.02) = 0.000% T HA LYS+ 102 - HD2 LYS+ 111 25.81 +/- 1.25 0.000% * 0.0729% (0.16 0.02 0.02) = 0.000% HA TRP 49 - QD LYS+ 65 21.20 +/- 1.25 0.001% * 0.0208% (0.05 0.02 0.02) = 0.000% HA1 GLY 109 - QD LYS+ 65 20.95 +/- 1.27 0.001% * 0.0110% (0.02 0.02 0.02) = 0.000% HA CYS 21 - HD2 LYS+ 111 29.09 +/- 0.97 0.000% * 0.0486% (0.11 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 1239 (1.81, 1.68, 29.29 ppm): 21 chemical-shift based assignments, quality = 0.823, support = 4.88, residual support = 143.9: * O T QB LYS+ 102 - QD LYS+ 102 2.45 +/- 0.33 34.248% * 86.6029% (1.00 4.75 145.85) = 79.862% kept O T QB LYS+ 65 - QD LYS+ 65 2.15 +/- 0.12 64.070% * 11.6728% (0.12 5.39 136.27) = 20.137% kept HB3 GLN 17 - QD LYS+ 65 4.96 +/- 1.04 1.552% * 0.0090% (0.02 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 65 6.32 +/- 0.21 0.100% * 0.0195% (0.05 0.02 27.15) = 0.000% T HB VAL 41 - QD LYS+ 102 9.17 +/- 1.58 0.025% * 0.0722% (0.20 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 102 15.57 +/- 1.05 0.001% * 0.3367% (0.92 0.02 0.02) = 0.000% T HG2 PRO 93 - HD2 LYS+ 111 13.09 +/- 1.25 0.002% * 0.0498% (0.14 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 65 13.06 +/- 0.92 0.001% * 0.0418% (0.11 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 102 20.40 +/- 1.43 0.000% * 0.3047% (0.84 0.02 0.02) = 0.000% T QB LYS+ 65 - QD LYS+ 102 21.60 +/- 0.90 0.000% * 0.3487% (0.96 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 102 20.48 +/- 0.77 0.000% * 0.1567% (0.43 0.02 0.02) = 0.000% QB LYS+ 65 - HD2 LYS+ 111 17.40 +/- 0.69 0.000% * 0.0570% (0.16 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 LYS+ 111 16.49 +/- 0.80 0.000% * 0.0256% (0.07 0.02 0.02) = 0.000% HG2 PRO 93 - QD LYS+ 65 20.11 +/- 1.30 0.000% * 0.0378% (0.10 0.02 0.02) = 0.000% HB3 GLN 17 - QD LYS+ 102 23.41 +/- 1.16 0.000% * 0.0722% (0.20 0.02 0.02) = 0.000% T QB LYS+ 102 - QD LYS+ 65 21.91 +/- 0.73 0.000% * 0.0453% (0.12 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 65 16.85 +/- 0.93 0.000% * 0.0090% (0.02 0.02 0.02) = 0.000% T QB LYS+ 102 - HD2 LYS+ 111 23.31 +/- 1.20 0.000% * 0.0596% (0.16 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 LYS+ 111 27.03 +/- 1.08 0.000% * 0.0551% (0.15 0.02 0.02) = 0.000% T HB VAL 41 - HD2 LYS+ 111 24.14 +/- 1.29 0.000% * 0.0118% (0.03 0.02 0.02) = 0.000% HB3 GLN 17 - HD2 LYS+ 111 24.80 +/- 1.12 0.000% * 0.0118% (0.03 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 1240 (1.45, 1.68, 29.29 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 145.8: * O T HG2 LYS+ 102 - QD LYS+ 102 2.21 +/- 0.08 97.735% * 97.5461% (1.00 4.31 145.85) = 100.000% kept QB ALA 61 - QD LYS+ 65 4.61 +/- 0.54 1.730% * 0.0132% (0.03 0.02 0.02) = 0.000% QG LYS+ 66 - QD LYS+ 65 5.81 +/- 0.55 0.398% * 0.0408% (0.09 0.02 27.15) = 0.000% HB3 LEU 115 - HD2 LYS+ 111 8.56 +/- 1.04 0.042% * 0.0448% (0.10 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 102 11.80 +/- 1.07 0.005% * 0.2743% (0.61 0.02 0.02) = 0.000% HG LEU 67 - QD LYS+ 65 8.15 +/- 0.76 0.047% * 0.0241% (0.05 0.02 0.02) = 0.000% HB3 LEU 67 - QD LYS+ 65 8.61 +/- 0.58 0.031% * 0.0241% (0.05 0.02 0.02) = 0.000% HG LEU 73 - QD LYS+ 102 14.95 +/- 1.41 0.001% * 0.4324% (0.96 0.02 0.02) = 0.000% HG LEU 73 - QD LYS+ 65 13.34 +/- 0.73 0.002% * 0.0537% (0.12 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 65 13.20 +/- 0.59 0.002% * 0.0341% (0.08 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 102 19.47 +/- 1.29 0.000% * 0.2743% (0.61 0.02 0.02) = 0.000% HB3 LEU 67 - QD LYS+ 102 18.77 +/- 1.03 0.000% * 0.1943% (0.43 0.02 0.02) = 0.000% HG LEU 67 - QD LYS+ 102 18.94 +/- 1.31 0.000% * 0.1943% (0.43 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 65 14.77 +/- 0.88 0.001% * 0.0341% (0.08 0.02 0.02) = 0.000% QG LYS+ 66 - QD LYS+ 102 22.16 +/- 0.81 0.000% * 0.3284% (0.73 0.02 0.02) = 0.000% QB ALA 61 - QD LYS+ 102 18.54 +/- 0.97 0.000% * 0.1066% (0.24 0.02 0.02) = 0.000% QG LYS+ 66 - HD2 LYS+ 111 16.91 +/- 1.12 0.001% * 0.0537% (0.12 0.02 0.02) = 0.000% QB ALA 61 - HD2 LYS+ 111 14.61 +/- 0.54 0.001% * 0.0174% (0.04 0.02 0.02) = 0.000% HG LEU 40 - HD2 LYS+ 111 21.88 +/- 0.86 0.000% * 0.0448% (0.10 0.02 0.02) = 0.000% HG LEU 67 - HD2 LYS+ 111 21.70 +/- 1.94 0.000% * 0.0318% (0.07 0.02 0.02) = 0.000% HB3 LEU 67 - HD2 LYS+ 111 21.71 +/- 0.74 0.000% * 0.0318% (0.07 0.02 0.02) = 0.000% HG LEU 73 - HD2 LYS+ 111 25.05 +/- 1.57 0.000% * 0.0707% (0.16 0.02 0.02) = 0.000% T HG2 LYS+ 102 - QD LYS+ 65 25.16 +/- 0.83 0.000% * 0.0561% (0.12 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HD2 LYS+ 111 27.57 +/- 1.75 0.000% * 0.0739% (0.16 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): 27 chemical-shift based assignments, quality = 0.9, support = 4.0, residual support = 144.8: * O T HG3 LYS+ 102 - QD LYS+ 102 2.44 +/- 0.10 47.838% * 86.3619% (1.00 4.00 145.85) = 88.673% kept O T HG3 LYS+ 65 - QD LYS+ 65 2.40 +/- 0.15 51.903% * 10.1668% (0.12 3.97 136.27) = 11.326% kept HB2 LYS+ 112 - HD2 LYS+ 111 6.52 +/- 0.98 0.205% * 0.0692% (0.16 0.02 23.66) = 0.000% T HG3 LYS+ 106 - QD LYS+ 102 9.66 +/- 0.98 0.016% * 0.3811% (0.88 0.02 0.02) = 0.000% HB VAL 42 - QD LYS+ 102 13.62 +/- 1.05 0.002% * 0.4128% (0.96 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QD LYS+ 102 14.00 +/- 1.22 0.002% * 0.3811% (0.88 0.02 0.02) = 0.000% HB3 LEU 73 - QD LYS+ 102 15.16 +/- 1.43 0.001% * 0.4297% (1.00 0.02 0.02) = 0.000% QB ALA 12 - QD LYS+ 65 10.73 +/- 1.79 0.022% * 0.0174% (0.04 0.02 0.02) = 0.000% HB VAL 42 - QD LYS+ 65 11.92 +/- 0.64 0.004% * 0.0512% (0.12 0.02 0.02) = 0.000% HB3 LEU 73 - QD LYS+ 65 13.08 +/- 0.78 0.002% * 0.0533% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD LYS+ 65 13.49 +/- 0.90 0.002% * 0.0525% (0.12 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HD2 LYS+ 111 17.33 +/- 1.30 0.000% * 0.0623% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD LYS+ 102 23.72 +/- 1.05 0.000% * 0.4233% (0.98 0.02 0.02) = 0.000% HB3 PRO 93 - HD2 LYS+ 111 13.74 +/- 1.74 0.002% * 0.0096% (0.02 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QD LYS+ 102 24.47 +/- 1.07 0.000% * 0.4128% (0.96 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 102 19.30 +/- 1.38 0.000% * 0.0584% (0.14 0.02 0.02) = 0.000% HB VAL 42 - HD2 LYS+ 111 19.62 +/- 0.83 0.000% * 0.0675% (0.16 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HD2 LYS+ 111 20.80 +/- 1.20 0.000% * 0.0675% (0.16 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QD LYS+ 65 19.58 +/- 1.19 0.000% * 0.0473% (0.11 0.02 0.02) = 0.000% QB ALA 12 - QD LYS+ 102 24.84 +/- 2.42 0.000% * 0.1402% (0.32 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QD LYS+ 65 21.15 +/- 0.46 0.000% * 0.0473% (0.11 0.02 0.02) = 0.000% T HB3 LEU 73 - HD2 LYS+ 111 24.54 +/- 0.99 0.000% * 0.0702% (0.16 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QD LYS+ 65 25.57 +/- 0.85 0.000% * 0.0536% (0.12 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 65 18.76 +/- 0.96 0.000% * 0.0073% (0.02 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HD2 LYS+ 111 27.76 +/- 1.53 0.000% * 0.0706% (0.16 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HD2 LYS+ 111 32.82 +/- 1.00 0.000% * 0.0623% (0.14 0.02 0.02) = 0.000% QB ALA 12 - HD2 LYS+ 111 29.06 +/- 1.70 0.000% * 0.0229% (0.05 0.02 0.02) = 0.000% Distance limit 2.49 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 (0.07) kept QD LYS+ 65 - QD LYS+ 65 (0.03) kept Peak 1243 (3.02, 1.68, 29.29 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 145.9: * O T QE LYS+ 102 - QD LYS+ 102 2.10 +/- 0.03 99.982% * 99.0510% (1.00 4.00 145.85) = 100.000% kept T QE LYS+ 99 - QD LYS+ 102 9.61 +/- 0.70 0.012% * 0.2127% (0.43 0.02 0.02) = 0.000% T QE LYS+ 38 - QD LYS+ 102 11.68 +/- 1.60 0.005% * 0.4137% (0.84 0.02 0.02) = 0.000% T QE LYS+ 99 - QD LYS+ 65 15.31 +/- 0.69 0.001% * 0.0264% (0.05 0.02 0.02) = 0.000% T QE LYS+ 38 - QD LYS+ 65 21.02 +/- 1.08 0.000% * 0.0513% (0.10 0.02 0.02) = 0.000% T QE LYS+ 102 - QD LYS+ 65 22.57 +/- 0.74 0.000% * 0.0615% (0.12 0.02 0.02) = 0.000% T QE LYS+ 99 - HD2 LYS+ 111 21.13 +/- 1.12 0.000% * 0.0348% (0.07 0.02 0.02) = 0.000% T QE LYS+ 102 - HD2 LYS+ 111 24.60 +/- 1.39 0.000% * 0.0810% (0.16 0.02 0.02) = 0.000% T QE LYS+ 38 - HD2 LYS+ 111 29.75 +/- 0.89 0.000% * 0.0676% (0.14 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 1244 (4.60, 3.02, 42.50 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 145.8: * T HA LYS+ 102 - QE LYS+ 102 3.08 +/- 0.45 99.701% * 98.6986% (1.00 4.44 145.85) = 99.999% kept T HA LYS+ 102 - QE LYS+ 99 8.81 +/- 0.37 0.246% * 0.1895% (0.43 0.02 0.02) = 0.000% T HA LYS+ 102 - QE LYS+ 38 12.37 +/- 1.00 0.033% * 0.0921% (0.21 0.02 0.02) = 0.000% HA CYS 21 - QE LYS+ 99 15.36 +/- 0.67 0.008% * 0.1264% (0.28 0.02 0.02) = 0.000% HA CYS 21 - QE LYS+ 102 18.07 +/- 1.38 0.003% * 0.2964% (0.67 0.02 0.02) = 0.000% HA1 GLY 109 - QE LYS+ 102 19.97 +/- 1.05 0.002% * 0.0880% (0.20 0.02 0.02) = 0.000% HA CYS 21 - QE LYS+ 38 18.94 +/- 0.34 0.002% * 0.0614% (0.14 0.02 0.02) = 0.000% HA1 GLY 109 - QE LYS+ 99 19.50 +/- 1.18 0.002% * 0.0375% (0.08 0.02 0.02) = 0.000% HA TRP 49 - QE LYS+ 102 25.97 +/- 1.74 0.000% * 0.1668% (0.38 0.02 0.02) = 0.000% HA CYS 50 - QE LYS+ 102 23.15 +/- 1.64 0.001% * 0.0731% (0.16 0.02 0.02) = 0.000% HA CYS 50 - QE LYS+ 99 22.48 +/- 0.48 0.001% * 0.0312% (0.07 0.02 0.02) = 0.000% HA TRP 49 - QE LYS+ 99 26.41 +/- 0.52 0.000% * 0.0711% (0.16 0.02 0.02) = 0.000% HA1 GLY 109 - QE LYS+ 38 27.90 +/- 0.92 0.000% * 0.0182% (0.04 0.02 0.02) = 0.000% HA TRP 49 - QE LYS+ 38 33.82 +/- 0.53 0.000% * 0.0345% (0.08 0.02 0.02) = 0.000% HA CYS 50 - QE LYS+ 38 30.32 +/- 0.39 0.000% * 0.0151% (0.03 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 1245 (1.81, 3.02, 42.50 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 145.8: * T QB LYS+ 102 - QE LYS+ 102 2.39 +/- 0.45 99.114% * 97.3685% (1.00 4.75 145.85) = 99.999% kept HB2 LEU 71 - QE LYS+ 99 8.55 +/- 0.97 0.125% * 0.1615% (0.39 0.02 0.02) = 0.000% T QB LYS+ 102 - QE LYS+ 99 8.51 +/- 1.19 0.102% * 0.1749% (0.43 0.02 0.02) = 0.000% T HB VAL 41 - QE LYS+ 99 6.74 +/- 0.67 0.511% * 0.0346% (0.08 0.02 0.02) = 0.000% T HB VAL 41 - QE LYS+ 102 9.25 +/- 1.50 0.085% * 0.0812% (0.20 0.02 0.02) = 0.000% T QB LYS+ 102 - QE LYS+ 38 11.32 +/- 1.73 0.023% * 0.0849% (0.21 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 102 15.64 +/- 0.91 0.002% * 0.3786% (0.92 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 99 12.01 +/- 0.50 0.010% * 0.0751% (0.18 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 38 12.16 +/- 0.43 0.009% * 0.0784% (0.19 0.02 0.02) = 0.000% QB LYS+ 65 - QE LYS+ 99 13.99 +/- 0.40 0.004% * 0.1672% (0.41 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 102 20.13 +/- 1.42 0.000% * 0.3426% (0.84 0.02 0.02) = 0.000% T HB VAL 41 - QE LYS+ 38 12.20 +/- 0.38 0.009% * 0.0168% (0.04 0.02 0.02) = 0.000% QB LYS+ 65 - QE LYS+ 102 21.56 +/- 0.59 0.000% * 0.3921% (0.96 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 99 15.87 +/- 0.87 0.002% * 0.0346% (0.08 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 102 20.48 +/- 0.63 0.000% * 0.1762% (0.43 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 99 20.71 +/- 0.76 0.000% * 0.1461% (0.36 0.02 0.02) = 0.000% QB LYS+ 65 - QE LYS+ 38 20.06 +/- 0.79 0.000% * 0.0812% (0.20 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 38 18.14 +/- 0.85 0.001% * 0.0365% (0.09 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 102 23.37 +/- 1.00 0.000% * 0.0812% (0.20 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 38 21.22 +/- 1.01 0.000% * 0.0168% (0.04 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 38 28.75 +/- 0.47 0.000% * 0.0710% (0.17 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 1246 (1.45, 3.02, 42.50 ppm): 24 chemical-shift based assignments, quality = 0.934, support = 4.03, residual support = 133.9: * O T HG2 LYS+ 102 - QE LYS+ 102 3.26 +/- 0.28 40.146% * 91.1279% (1.00 4.31 145.85) = 91.164% kept HG LEU 40 - QE LYS+ 99 2.96 +/- 1.00 59.495% * 5.9595% (0.26 1.09 10.37) = 8.835% kept T HG2 LYS+ 102 - QE LYS+ 99 10.08 +/- 0.95 0.065% * 0.1802% (0.43 0.02 0.02) = 0.000% HB3 LEU 67 - QE LYS+ 99 9.07 +/- 0.47 0.086% * 0.0774% (0.18 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 99 9.72 +/- 1.43 0.084% * 0.0774% (0.18 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 102 11.96 +/- 0.83 0.021% * 0.2563% (0.61 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 99 11.27 +/- 0.50 0.024% * 0.1723% (0.41 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 102 14.89 +/- 1.46 0.004% * 0.4039% (0.96 0.02 0.02) = 0.000% T HG2 LYS+ 102 - QE LYS+ 38 12.34 +/- 2.12 0.017% * 0.0875% (0.21 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 38 11.15 +/- 0.69 0.020% * 0.0531% (0.13 0.02 0.02) = 0.000% QG LYS+ 66 - QE LYS+ 99 13.72 +/- 0.50 0.007% * 0.1309% (0.31 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 99 14.43 +/- 0.93 0.006% * 0.1093% (0.26 0.02 0.02) = 0.000% QB ALA 61 - QE LYS+ 99 13.39 +/- 0.29 0.008% * 0.0425% (0.10 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 102 19.38 +/- 0.80 0.001% * 0.2563% (0.61 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 38 16.26 +/- 0.59 0.003% * 0.0837% (0.20 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 102 18.96 +/- 1.53 0.001% * 0.1815% (0.43 0.02 0.02) = 0.000% HB3 LEU 67 - QE LYS+ 102 18.81 +/- 0.67 0.001% * 0.1815% (0.43 0.02 0.02) = 0.000% HB3 LEU 67 - QE LYS+ 38 15.42 +/- 0.92 0.004% * 0.0376% (0.09 0.02 0.02) = 0.000% QG LYS+ 66 - QE LYS+ 102 22.16 +/- 0.64 0.000% * 0.3068% (0.73 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 38 16.02 +/- 0.93 0.003% * 0.0376% (0.09 0.02 0.02) = 0.000% QB ALA 61 - QE LYS+ 102 18.44 +/- 0.75 0.001% * 0.0996% (0.24 0.02 0.02) = 0.000% QG LYS+ 66 - QE LYS+ 38 19.68 +/- 0.91 0.001% * 0.0636% (0.15 0.02 0.02) = 0.000% QB ALA 61 - QE LYS+ 38 19.60 +/- 0.50 0.001% * 0.0206% (0.05 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 38 23.16 +/- 0.77 0.000% * 0.0531% (0.13 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 1247 (1.38, 3.02, 42.50 ppm): 27 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 145.8: * O T HG3 LYS+ 102 - QE LYS+ 102 2.36 +/- 0.27 99.791% * 94.9584% (1.00 4.00 145.85) = 100.000% kept HB VAL 42 - QE LYS+ 99 7.94 +/- 0.33 0.084% * 0.1936% (0.41 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 102 9.62 +/- 0.65 0.025% * 0.4190% (0.88 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 99 10.42 +/- 1.00 0.021% * 0.1787% (0.38 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 99 10.58 +/- 1.19 0.017% * 0.2025% (0.43 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QE LYS+ 99 11.53 +/- 1.34 0.011% * 0.1787% (0.38 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 99 11.72 +/- 0.75 0.009% * 0.2015% (0.42 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 102 13.58 +/- 0.84 0.003% * 0.4539% (0.96 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QE LYS+ 38 10.91 +/- 1.36 0.018% * 0.0868% (0.18 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QE LYS+ 102 14.07 +/- 1.15 0.004% * 0.4190% (0.88 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 102 15.05 +/- 1.41 0.002% * 0.4724% (1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 38 12.79 +/- 2.21 0.007% * 0.0983% (0.21 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 99 16.31 +/- 0.63 0.001% * 0.1936% (0.41 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 38 15.54 +/- 0.27 0.002% * 0.0940% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 99 18.37 +/- 0.83 0.001% * 0.1985% (0.42 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 38 16.99 +/- 0.41 0.001% * 0.0978% (0.21 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 38 17.64 +/- 0.70 0.001% * 0.0868% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 102 23.60 +/- 0.62 0.000% * 0.4654% (0.98 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 99 18.36 +/- 2.16 0.001% * 0.0657% (0.14 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 102 24.42 +/- 0.82 0.000% * 0.4539% (0.96 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 102 19.05 +/- 1.32 0.000% * 0.0643% (0.14 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 102 24.84 +/- 2.47 0.000% * 0.1541% (0.32 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 38 20.28 +/- 2.64 0.001% * 0.0319% (0.07 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 38 22.88 +/- 0.96 0.000% * 0.0940% (0.20 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 99 19.34 +/- 0.59 0.000% * 0.0274% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 38 27.04 +/- 0.81 0.000% * 0.0964% (0.20 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 38 27.29 +/- 0.45 0.000% * 0.0133% (0.03 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 1248 (1.68, 3.02, 42.50 ppm): 27 chemical-shift based assignments, quality = 0.912, support = 3.96, residual support = 151.9: * O T QD LYS+ 102 - QE LYS+ 102 2.10 +/- 0.03 50.400% * 87.0081% (1.00 4.00 145.85) = 89.887% kept O QD LYS+ 38 - QE LYS+ 38 2.11 +/- 0.03 49.415% * 9.9843% (0.13 3.65 206.09) = 10.113% kept QD LYS+ 38 - QE LYS+ 99 6.18 +/- 0.81 0.140% * 0.1125% (0.26 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 99 8.38 +/- 0.57 0.014% * 0.1550% (0.36 0.02 0.02) = 0.000% QD LYS+ 38 - QE LYS+ 102 10.96 +/- 1.67 0.006% * 0.2639% (0.61 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 99 9.61 +/- 0.70 0.006% * 0.1855% (0.43 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 99 8.80 +/- 0.91 0.011% * 0.0437% (0.10 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 102 11.74 +/- 2.02 0.003% * 0.1633% (0.38 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 38 11.68 +/- 1.60 0.003% * 0.0901% (0.21 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 102 18.27 +/- 0.98 0.000% * 0.3634% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 102 15.36 +/- 0.73 0.000% * 0.1026% (0.24 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 38 15.30 +/- 0.92 0.000% * 0.0753% (0.17 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 99 15.10 +/- 0.40 0.000% * 0.0696% (0.16 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 102 20.71 +/- 1.38 0.000% * 0.3839% (0.88 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 102 18.11 +/- 2.27 0.000% * 0.1210% (0.28 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 99 15.31 +/- 0.69 0.000% * 0.0516% (0.12 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 99 21.38 +/- 0.72 0.000% * 0.1637% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 38 16.70 +/- 0.65 0.000% * 0.0212% (0.05 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 99 21.13 +/- 1.12 0.000% * 0.0797% (0.18 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 102 22.57 +/- 0.74 0.000% * 0.1210% (0.28 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 102 24.60 +/- 1.39 0.000% * 0.1869% (0.43 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 99 20.60 +/- 0.91 0.000% * 0.0516% (0.12 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 38 20.03 +/- 0.56 0.000% * 0.0338% (0.08 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 38 21.02 +/- 1.08 0.000% * 0.0251% (0.06 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 38 29.32 +/- 0.50 0.000% * 0.0795% (0.18 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 38 29.75 +/- 0.89 0.000% * 0.0387% (0.09 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 38 28.15 +/- 1.00 0.000% * 0.0251% (0.06 0.02 0.02) = 0.000% Distance limit 2.73 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 (0.18) kept QE LYS+ 38 - QE LYS+ 38 (0.17) 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 (0.11) kept Peak 1251 (1.86, 4.28, 62.30 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 4.39, residual support = 125.2: * O T HB ILE 103 - HA ILE 103 2.84 +/- 0.04 97.562% * 96.7196% (1.00 4.39 125.16) = 99.992% kept HB3 ASP- 105 - HA ILE 103 6.30 +/- 0.31 0.867% * 0.4322% (0.98 0.02 1.51) = 0.004% QB LYS+ 106 - HA ILE 103 6.00 +/- 0.26 1.158% * 0.2675% (0.61 0.02 0.02) = 0.003% QB LYS+ 33 - HA THR 39 7.41 +/- 0.47 0.335% * 0.0862% (0.20 0.02 0.02) = 0.000% HG3 PRO 68 - HA THR 39 10.33 +/- 0.68 0.046% * 0.0972% (0.22 0.02 0.02) = 0.000% QB LYS+ 33 - HA ILE 103 14.38 +/- 0.35 0.006% * 0.3892% (0.88 0.02 0.02) = 0.000% HB3 ASP- 105 - HA THR 39 12.98 +/- 0.52 0.011% * 0.0957% (0.22 0.02 0.02) = 0.000% HG3 PRO 68 - HA ILE 103 17.03 +/- 0.78 0.002% * 0.4388% (1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA ILE 103 16.13 +/- 0.52 0.003% * 0.2941% (0.67 0.02 0.02) = 0.000% HB3 GLN 90 - HA ILE 103 17.36 +/- 0.58 0.002% * 0.3451% (0.78 0.02 0.02) = 0.000% T HB ILE 103 - HA THR 39 15.31 +/- 0.45 0.004% * 0.0977% (0.22 0.02 0.02) = 0.000% QB LYS+ 106 - HA THR 39 16.07 +/- 0.37 0.003% * 0.0592% (0.13 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA ILE 103 24.61 +/- 0.77 0.000% * 0.4388% (1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA THR 39 21.28 +/- 0.30 0.001% * 0.0651% (0.15 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA THR 39 28.11 +/- 0.81 0.000% * 0.0972% (0.22 0.02 0.02) = 0.000% HB3 GLN 90 - HA THR 39 27.05 +/- 0.71 0.000% * 0.0764% (0.17 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1252 (0.98, 4.28, 62.30 ppm): 14 chemical-shift based assignments, quality = 0.937, support = 5.4, residual support = 125.2: * O T QG2 ILE 103 - HA ILE 103 2.96 +/- 0.06 62.663% * 85.9724% (1.00 5.44 125.16) = 92.478% kept T QD1 ILE 103 - HA ILE 103 3.27 +/- 0.09 34.496% * 12.6926% (0.16 4.89 125.16) = 7.516% kept QD2 LEU 40 - HA ILE 103 6.12 +/- 0.33 0.855% * 0.2916% (0.92 0.02 0.02) = 0.004% QD2 LEU 40 - HA THR 39 5.77 +/- 0.19 1.150% * 0.0646% (0.20 0.02 16.25) = 0.001% QD1 LEU 67 - HA THR 39 7.46 +/- 0.43 0.255% * 0.0669% (0.21 0.02 0.02) = 0.000% QD2 LEU 71 - HA THR 39 6.65 +/- 0.45 0.533% * 0.0195% (0.06 0.02 0.02) = 0.000% QD1 LEU 67 - HA ILE 103 13.35 +/- 1.42 0.009% * 0.3020% (0.96 0.02 0.02) = 0.000% T QG2 ILE 103 - HA THR 39 13.33 +/- 0.34 0.008% * 0.0700% (0.22 0.02 0.02) = 0.000% QD2 LEU 71 - HA ILE 103 14.40 +/- 1.05 0.005% * 0.0878% (0.28 0.02 0.02) = 0.000% HB VAL 75 - HA ILE 103 12.53 +/- 0.38 0.011% * 0.0428% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA ILE 103 18.34 +/- 0.42 0.001% * 0.3020% (0.96 0.02 0.02) = 0.000% T QD1 ILE 103 - HA THR 39 13.04 +/- 0.32 0.009% * 0.0115% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA THR 39 17.52 +/- 0.58 0.001% * 0.0669% (0.21 0.02 0.02) = 0.000% HB VAL 75 - HA THR 39 15.52 +/- 0.76 0.003% * 0.0095% (0.03 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1253 (0.96, 4.28, 62.30 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 4.89, residual support = 125.2: * T QD1 ILE 103 - HA ILE 103 3.27 +/- 0.09 98.212% * 98.9260% (0.84 4.89 125.16) = 99.998% kept QD2 LEU 71 - HA THR 39 6.65 +/- 0.45 1.547% * 0.0716% (0.15 0.02 0.02) = 0.001% QG2 ILE 119 - HA ILE 103 10.87 +/- 0.34 0.075% * 0.4824% (1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA THR 39 9.97 +/- 0.35 0.126% * 0.1068% (0.22 0.02 0.02) = 0.000% QD2 LEU 71 - HA ILE 103 14.40 +/- 1.05 0.016% * 0.3234% (0.67 0.02 0.02) = 0.000% T QD1 ILE 103 - HA THR 39 13.04 +/- 0.32 0.025% * 0.0897% (0.18 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 1 structures by 0.10 A, kept. Peak 1254 (4.28, 1.86, 38.31 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.39, residual support = 125.2: * O T HA ILE 103 - HB ILE 103 2.84 +/- 0.04 99.955% * 97.7504% (1.00 4.39 125.16) = 100.000% kept HA ASP- 44 - HB ILE 103 11.61 +/- 0.50 0.022% * 0.3933% (0.88 0.02 0.02) = 0.000% HA SER 85 - HB ILE 103 12.51 +/- 0.75 0.015% * 0.4261% (0.96 0.02 0.02) = 0.000% HB THR 77 - HB ILE 103 16.59 +/- 1.02 0.003% * 0.4261% (0.96 0.02 0.02) = 0.000% T HA THR 39 - HB ILE 103 15.31 +/- 0.45 0.004% * 0.2169% (0.49 0.02 0.02) = 0.000% HA GLU- 79 - HB ILE 103 19.80 +/- 0.99 0.001% * 0.2703% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - HB ILE 103 25.77 +/- 1.06 0.000% * 0.1447% (0.32 0.02 0.02) = 0.000% HA MET 11 - HB ILE 103 34.50 +/- 3.48 0.000% * 0.3723% (0.84 0.02 0.02) = 0.000% Distance limit 3.90 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): 7 chemical-shift based assignments, quality = 0.863, support = 3.84, residual support = 125.2: * O T QG2 ILE 103 - HB ILE 103 2.13 +/- 0.00 49.316% * 82.7102% (1.00 3.74 125.16) = 83.548% kept O T QD1 ILE 103 - HB ILE 103 2.12 +/- 0.02 50.669% * 15.8521% (0.16 4.36 125.16) = 16.452% kept QD2 LEU 40 - HB ILE 103 8.46 +/- 0.35 0.013% * 0.4085% (0.92 0.02 0.02) = 0.000% QD1 LEU 67 - HB ILE 103 15.65 +/- 1.43 0.000% * 0.4231% (0.96 0.02 0.02) = 0.000% HB VAL 75 - HB ILE 103 13.54 +/- 0.57 0.001% * 0.0599% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB ILE 103 19.86 +/- 0.48 0.000% * 0.4231% (0.96 0.02 0.02) = 0.000% QD2 LEU 71 - HB ILE 103 16.47 +/- 1.08 0.000% * 0.1230% (0.28 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 1257 (0.96, 1.86, 38.31 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 4.36, residual support = 125.2: * O T QD1 ILE 103 - HB ILE 103 2.12 +/- 0.02 99.998% * 99.0946% (0.84 4.36 125.16) = 100.000% kept QG2 ILE 119 - HB ILE 103 12.96 +/- 0.39 0.002% * 0.5420% (1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB ILE 103 16.47 +/- 1.08 0.001% * 0.3633% (0.67 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 1258 (4.28, 0.98, 18.17 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 125.2: * O T HA ILE 103 - QG2 ILE 103 2.96 +/- 0.06 99.862% * 98.1789% (1.00 5.44 125.16) = 100.000% kept HA ASP- 44 - QG2 ILE 103 9.63 +/- 0.46 0.087% * 0.3184% (0.88 0.02 0.02) = 0.000% HA SER 85 - QG2 ILE 103 11.69 +/- 0.62 0.028% * 0.3449% (0.96 0.02 0.02) = 0.000% HB THR 77 - QG2 ILE 103 14.51 +/- 0.81 0.008% * 0.3449% (0.96 0.02 0.02) = 0.000% T HA THR 39 - QG2 ILE 103 13.33 +/- 0.34 0.012% * 0.1756% (0.49 0.02 0.02) = 0.000% HA GLU- 79 - QG2 ILE 103 17.79 +/- 0.73 0.002% * 0.2188% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 ILE 103 21.18 +/- 1.00 0.001% * 0.1171% (0.32 0.02 0.02) = 0.000% HA MET 11 - QG2 ILE 103 29.34 +/- 2.69 0.000% * 0.3013% (0.84 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1259 (1.86, 0.98, 18.17 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 125.1: * O T HB ILE 103 - QG2 ILE 103 2.13 +/- 0.00 95.270% * 96.9352% (1.00 3.74 125.16) = 99.983% kept QB LYS+ 106 - QG2 ILE 103 3.62 +/- 0.29 4.408% * 0.3146% (0.61 0.02 0.02) = 0.015% HB3 ASP- 105 - QG2 ILE 103 5.55 +/- 0.25 0.318% * 0.5084% (0.98 0.02 1.51) = 0.002% HB3 GLN 90 - QG2 ILE 103 13.77 +/- 0.78 0.001% * 0.4060% (0.78 0.02 0.02) = 0.000% QB LYS+ 33 - QG2 ILE 103 14.56 +/- 0.27 0.001% * 0.4577% (0.88 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 ILE 103 14.13 +/- 0.60 0.001% * 0.3459% (0.67 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 ILE 103 15.97 +/- 0.69 0.001% * 0.5161% (1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 ILE 103 20.79 +/- 0.84 0.000% * 0.5161% (1.00 0.02 0.02) = 0.000% Distance limit 2.91 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): 3 chemical-shift based assignments, quality = 0.835, support = 0.02, residual support = 125.1: * T QD1 ILE 103 - QG2 ILE 103 2.70 +/- 0.09 99.958% * 33.4475% (0.84 0.02 125.16) = 99.952% kept QG2 ILE 119 - QG2 ILE 103 10.18 +/- 0.33 0.037% * 39.8442% (1.00 0.02 0.02) = 0.044% T QD2 LEU 71 - QG2 ILE 103 14.27 +/- 0.87 0.005% * 26.7084% (0.67 0.02 0.02) = 0.004% Distance limit 2.40 A violated in 13 structures by 0.30 A, eliminated. Peak unassigned. Peak 1262 (4.28, 0.96, 13.94 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 4.89, residual support = 125.2: * T HA ILE 103 - QD1 ILE 103 3.27 +/- 0.09 99.061% * 97.9754% (0.84 4.89 125.16) = 99.997% kept HA ASP- 44 - QD1 ILE 103 7.85 +/- 0.55 0.549% * 0.3540% (0.74 0.02 0.02) = 0.002% HA SER 85 - QD1 ILE 103 8.73 +/- 0.49 0.294% * 0.3834% (0.80 0.02 0.02) = 0.001% HB THR 77 - QD1 ILE 103 11.60 +/- 0.86 0.054% * 0.3834% (0.80 0.02 0.02) = 0.000% T HA THR 39 - QD1 ILE 103 13.04 +/- 0.32 0.025% * 0.1952% (0.41 0.02 0.02) = 0.000% HA GLU- 79 - QD1 ILE 103 14.48 +/- 0.83 0.014% * 0.2433% (0.51 0.02 0.02) = 0.000% HA1 GLY 51 - QD1 ILE 103 19.54 +/- 0.85 0.002% * 0.1302% (0.27 0.02 0.02) = 0.000% HA MET 11 - QD1 ILE 103 28.00 +/- 3.21 0.000% * 0.3350% (0.70 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1263 (1.86, 0.96, 13.94 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 4.36, residual support = 125.2: * O T HB ILE 103 - QD1 ILE 103 2.12 +/- 0.02 98.509% * 97.3584% (0.84 4.36 125.16) = 99.996% kept QB LYS+ 106 - QD1 ILE 103 4.34 +/- 0.25 1.427% * 0.2711% (0.51 0.02 0.02) = 0.004% HB3 ASP- 105 - QD1 ILE 103 7.50 +/- 0.32 0.052% * 0.4382% (0.82 0.02 1.51) = 0.000% HB3 GLN 90 - QD1 ILE 103 11.32 +/- 0.58 0.005% * 0.3499% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - QD1 ILE 103 11.18 +/- 0.59 0.005% * 0.2982% (0.56 0.02 0.02) = 0.000% QB LYS+ 33 - QD1 ILE 103 13.09 +/- 0.34 0.002% * 0.3945% (0.74 0.02 0.02) = 0.000% HG3 PRO 68 - QD1 ILE 103 16.77 +/- 0.72 0.000% * 0.4448% (0.83 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD1 ILE 103 19.47 +/- 0.81 0.000% * 0.4448% (0.83 0.02 0.02) = 0.000% Distance limit 3.04 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 (0.14) 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 (0.70) kept Peak 1266 (4.32, 4.32, 55.17 ppm): 1 diagonal assignment: * HA LEU 104 - HA LEU 104 (0.99) kept Peak 1267 (1.04, 4.32, 55.17 ppm): 4 chemical-shift based assignments, quality = 0.723, support = 5.91, residual support = 201.5: * O T HB2 LEU 104 - HA LEU 104 2.99 +/- 0.10 99.892% * 99.3353% (0.72 5.91 201.46) = 100.000% kept QG2 VAL 108 - HA LEU 104 10.93 +/- 0.94 0.049% * 0.4270% (0.92 0.02 0.02) = 0.000% QD1 ILE 119 - HA LEU 104 10.54 +/- 0.85 0.058% * 0.1286% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 112 - HA LEU 104 19.55 +/- 0.36 0.001% * 0.1091% (0.23 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 1268 (0.86, 4.32, 55.17 ppm): 5 chemical-shift based assignments, quality = 0.543, support = 4.97, residual support = 201.5: * O T HB3 LEU 104 - HA LEU 104 2.47 +/- 0.14 99.965% * 97.3718% (0.54 4.97 201.46) = 100.000% kept QD1 LEU 123 - HA LEU 104 10.61 +/- 0.63 0.020% * 0.7027% (0.98 0.02 0.02) = 0.000% QG1 VAL 70 - HA LEU 104 11.75 +/- 0.65 0.011% * 0.6618% (0.92 0.02 0.02) = 0.000% QD1 LEU 71 - HA LEU 104 15.28 +/- 0.83 0.002% * 0.7027% (0.98 0.02 0.02) = 0.000% QG1 VAL 18 - HA LEU 104 17.19 +/- 1.26 0.001% * 0.5611% (0.78 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 1269 (1.53, 4.32, 55.17 ppm): 5 chemical-shift based assignments, quality = 0.995, support = 5.64, residual support = 201.5: * O T HG LEU 104 - HA LEU 104 2.91 +/- 0.59 99.499% * 98.8396% (1.00 5.64 201.46) = 99.998% kept HB3 LYS+ 121 - HA LEU 104 7.92 +/- 0.75 0.496% * 0.3507% (1.00 0.02 0.02) = 0.002% HB3 LYS+ 111 - HA LEU 104 19.00 +/- 0.79 0.002% * 0.3353% (0.95 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LEU 104 21.38 +/- 0.69 0.001% * 0.3238% (0.92 0.02 0.02) = 0.000% QD LYS+ 66 - HA LEU 104 20.02 +/- 0.86 0.002% * 0.1507% (0.43 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.04 A, kept. Peak 1270 (0.60, 4.32, 55.17 ppm): 4 chemical-shift based assignments, quality = 0.919, support = 4.97, residual support = 201.5: * T QD1 LEU 104 - HA LEU 104 3.44 +/- 0.42 99.854% * 99.1884% (0.92 4.97 201.46) = 100.000% kept QD2 LEU 115 - HA LEU 104 11.27 +/- 0.49 0.093% * 0.2359% (0.54 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 104 13.14 +/- 0.46 0.038% * 0.3137% (0.72 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 104 15.31 +/- 0.50 0.015% * 0.2620% (0.60 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 1 structures by 0.02 A, kept. Peak 1271 (0.73, 4.32, 55.17 ppm): 4 chemical-shift based assignments, quality = 0.995, support = 5.27, residual support = 201.5: * T QD2 LEU 104 - HA LEU 104 2.80 +/- 0.54 99.993% * 99.3848% (1.00 5.27 201.46) = 100.000% kept QG2 THR 46 - HA LEU 104 16.89 +/- 0.64 0.003% * 0.1620% (0.43 0.02 0.02) = 0.000% QD1 ILE 19 - HA LEU 104 20.48 +/- 1.02 0.001% * 0.3482% (0.92 0.02 0.02) = 0.000% T QG2 VAL 18 - HA LEU 104 16.87 +/- 0.57 0.003% * 0.1049% (0.28 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.09 A, kept. Peak 1272 (4.32, 1.04, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.723, support = 5.91, residual support = 201.5: * O T HA LEU 104 - HB2 LEU 104 2.99 +/- 0.10 99.983% * 99.4876% (0.72 5.91 201.46) = 100.000% kept HA ASP- 86 - HB2 LEU 104 15.98 +/- 0.60 0.005% * 0.1452% (0.31 0.02 0.02) = 0.000% HA TRP 87 - HB2 LEU 104 13.66 +/- 0.55 0.012% * 0.0556% (0.12 0.02 0.02) = 0.000% HA GLU- 14 - HB2 LEU 104 24.18 +/- 0.94 0.000% * 0.1846% (0.40 0.02 0.02) = 0.000% HA ALA 12 - HB2 LEU 104 29.59 +/- 1.52 0.000% * 0.1269% (0.27 0.02 0.02) = 0.000% Distance limit 3.77 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 (0.53) kept Peak 1274 (0.86, 1.04, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.397, support = 5.31, residual support = 201.5: * O T HB3 LEU 104 - HB2 LEU 104 1.75 +/- 0.00 99.985% * 97.5354% (0.40 5.31 201.46) = 100.000% kept QD1 LEU 123 - HB2 LEU 104 8.35 +/- 0.66 0.010% * 0.6589% (0.71 0.02 0.02) = 0.000% QG1 VAL 70 - HB2 LEU 104 9.32 +/- 0.55 0.005% * 0.6206% (0.67 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 104 13.22 +/- 0.74 0.001% * 0.6589% (0.71 0.02 0.02) = 0.000% QG1 VAL 18 - HB2 LEU 104 15.24 +/- 1.23 0.000% * 0.5262% (0.57 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 1275 (1.53, 1.04, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 5.7, residual support = 201.4: * O T HG LEU 104 - HB2 LEU 104 2.79 +/- 0.33 99.096% * 98.8526% (0.73 5.70 201.46) = 99.997% kept HB3 LYS+ 121 - HB2 LEU 104 6.51 +/- 0.70 0.899% * 0.3468% (0.73 0.02 0.02) = 0.003% HB3 LYS+ 111 - HB2 LEU 104 18.34 +/- 0.73 0.001% * 0.3315% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB2 LEU 104 19.42 +/- 0.70 0.001% * 0.3201% (0.67 0.02 0.02) = 0.000% QD LYS+ 66 - HB2 LEU 104 17.63 +/- 0.85 0.002% * 0.1490% (0.31 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 1276 (0.60, 1.04, 43.48 ppm): 4 chemical-shift based assignments, quality = 0.67, support = 5.31, residual support = 201.5: * O T QD1 LEU 104 - HB2 LEU 104 2.63 +/- 0.26 99.940% * 99.2398% (0.67 5.31 201.46) = 100.000% kept QD2 LEU 115 - HB2 LEU 104 10.15 +/- 0.65 0.043% * 0.2210% (0.40 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 104 12.56 +/- 0.69 0.012% * 0.2938% (0.53 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 104 14.38 +/- 0.66 0.005% * 0.2454% (0.44 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1277 (0.73, 1.04, 43.48 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 5.63, residual support = 201.5: * O T QD2 LEU 104 - HB2 LEU 104 2.51 +/- 0.33 99.993% * 99.4237% (0.73 5.63 201.46) = 100.000% kept QD1 ILE 19 - HB2 LEU 104 18.34 +/- 0.98 0.001% * 0.3262% (0.67 0.02 0.02) = 0.000% QG2 THR 46 - HB2 LEU 104 15.81 +/- 0.83 0.002% * 0.1518% (0.31 0.02 0.02) = 0.000% T QG2 VAL 18 - HB2 LEU 104 14.80 +/- 0.58 0.003% * 0.0983% (0.20 0.02 0.02) = 0.000% Distance limit 3.70 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 = 0.543, support = 4.97, residual support = 201.5: * O T HA LEU 104 - HB3 LEU 104 2.47 +/- 0.14 99.996% * 99.3914% (0.54 4.97 201.46) = 100.000% kept HA TRP 87 - HB3 LEU 104 14.38 +/- 0.63 0.003% * 0.0661% (0.09 0.02 0.02) = 0.000% HA ASP- 86 - HB3 LEU 104 16.82 +/- 0.58 0.001% * 0.1725% (0.23 0.02 0.02) = 0.000% HA GLU- 14 - HB3 LEU 104 25.31 +/- 1.15 0.000% * 0.2193% (0.30 0.02 0.02) = 0.000% HA ALA 12 - HB3 LEU 104 30.73 +/- 1.56 0.000% * 0.1507% (0.20 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 1279 (1.04, 0.86, 43.48 ppm): 4 chemical-shift based assignments, quality = 0.397, support = 5.31, residual support = 201.5: * O T HB2 LEU 104 - HB3 LEU 104 1.75 +/- 0.00 99.993% * 99.2607% (0.40 5.31 201.46) = 100.000% kept QD1 ILE 119 - HB3 LEU 104 9.44 +/- 1.00 0.006% * 0.1430% (0.15 0.02 0.02) = 0.000% QG2 VAL 108 - HB3 LEU 104 11.84 +/- 1.00 0.001% * 0.4749% (0.50 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB3 LEU 104 18.92 +/- 0.69 0.000% * 0.1213% (0.13 0.02 0.02) = 0.000% Distance limit 2.72 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 (0.30) kept Peak 1281 (1.53, 0.86, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.546, support = 5.22, residual support = 201.5: * O T HG LEU 104 - HB3 LEU 104 2.64 +/- 0.15 99.360% * 98.7483% (0.55 5.22 201.46) = 99.998% kept HB3 LYS+ 121 - HB3 LEU 104 6.38 +/- 0.67 0.638% * 0.3783% (0.55 0.02 0.02) = 0.002% HB3 LYS+ 111 - HB3 LEU 104 18.87 +/- 0.75 0.001% * 0.3617% (0.52 0.02 0.02) = 0.000% QD LYS+ 66 - HB3 LEU 104 18.42 +/- 1.01 0.001% * 0.1625% (0.23 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB3 LEU 104 20.93 +/- 1.02 0.000% * 0.3492% (0.50 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 1282 (0.60, 0.86, 43.48 ppm): 4 chemical-shift based assignments, quality = 0.504, support = 5.0, residual support = 201.5: * O T QD1 LEU 104 - HB3 LEU 104 2.26 +/- 0.23 99.984% * 99.1925% (0.50 5.00 201.46) = 100.000% kept QD2 LEU 115 - HB3 LEU 104 10.99 +/- 0.74 0.012% * 0.2347% (0.30 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LEU 104 13.64 +/- 0.60 0.003% * 0.3121% (0.40 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 104 15.57 +/- 0.70 0.002% * 0.2607% (0.33 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 1283 (0.73, 0.86, 43.48 ppm): 4 chemical-shift based assignments, quality = 0.546, support = 5.31, residual support = 201.5: * O T QD2 LEU 104 - HB3 LEU 104 3.08 +/- 0.26 99.989% * 99.3893% (0.55 5.31 201.46) = 100.000% kept QG2 THR 46 - HB3 LEU 104 16.97 +/- 1.01 0.004% * 0.1609% (0.23 0.02 0.02) = 0.000% QD1 ILE 19 - HB3 LEU 104 19.51 +/- 1.34 0.002% * 0.3457% (0.50 0.02 0.02) = 0.000% T QG2 VAL 18 - HB3 LEU 104 15.98 +/- 0.80 0.006% * 0.1041% (0.15 0.02 0.02) = 0.000% Distance limit 3.59 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 = 0.995, support = 5.64, residual support = 201.5: * O T HA LEU 104 - HG LEU 104 2.91 +/- 0.59 99.974% * 99.4625% (1.00 5.64 201.46) = 100.000% kept HA ASP- 86 - HG LEU 104 15.41 +/- 0.62 0.008% * 0.1524% (0.43 0.02 0.02) = 0.000% HA TRP 87 - HG LEU 104 13.44 +/- 0.77 0.017% * 0.0583% (0.16 0.02 0.02) = 0.000% HA GLU- 14 - HG LEU 104 25.38 +/- 1.93 0.001% * 0.1937% (0.55 0.02 0.02) = 0.000% HA ALA 12 - HG LEU 104 30.52 +/- 2.11 0.000% * 0.1331% (0.38 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1285 (1.04, 1.53, 26.82 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 5.7, residual support = 201.5: * O T HB2 LEU 104 - HG LEU 104 2.79 +/- 0.33 99.934% * 99.3106% (0.73 5.70 201.46) = 100.000% kept QD1 ILE 119 - HG LEU 104 10.38 +/- 1.34 0.051% * 0.1334% (0.28 0.02 0.02) = 0.000% QG2 VAL 108 - HG LEU 104 12.73 +/- 0.89 0.014% * 0.4429% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 112 - HG LEU 104 20.31 +/- 1.10 0.001% * 0.1131% (0.24 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1286 (0.86, 1.53, 26.82 ppm): 5 chemical-shift based assignments, quality = 0.546, support = 5.22, residual support = 201.5: * O T HB3 LEU 104 - HG LEU 104 2.64 +/- 0.15 99.901% * 97.4924% (0.55 5.22 201.46) = 99.999% kept QD1 LEU 123 - HG LEU 104 9.99 +/- 1.03 0.047% * 0.6704% (0.98 0.02 0.02) = 0.000% QG1 VAL 70 - HG LEU 104 10.38 +/- 1.32 0.042% * 0.6314% (0.92 0.02 0.02) = 0.000% QD1 LEU 71 - HG LEU 104 13.52 +/- 1.34 0.008% * 0.6704% (0.98 0.02 0.02) = 0.000% QG1 VAL 18 - HG LEU 104 16.51 +/- 1.71 0.003% * 0.5353% (0.78 0.02 0.02) = 0.000% Distance limit 3.80 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): 4 chemical-shift based assignments, quality = 0.923, support = 5.22, residual support = 201.5: * O T QD1 LEU 104 - HG LEU 104 2.13 +/- 0.01 99.993% * 99.2263% (0.92 5.22 201.46) = 100.000% kept QG1 VAL 83 - HG LEU 104 12.53 +/- 0.64 0.003% * 0.2990% (0.73 0.02 0.02) = 0.000% QD2 LEU 115 - HG LEU 104 12.07 +/- 0.90 0.003% * 0.2249% (0.55 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 104 14.67 +/- 0.73 0.001% * 0.2498% (0.61 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 1289 (0.73, 1.53, 26.82 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.54, residual support = 201.5: * O T QD2 LEU 104 - HG LEU 104 2.13 +/- 0.01 99.999% * 99.4145% (1.00 5.54 201.46) = 100.000% kept QD1 ILE 19 - HG LEU 104 19.21 +/- 1.73 0.000% * 0.3314% (0.92 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 104 17.15 +/- 0.98 0.000% * 0.1542% (0.43 0.02 0.02) = 0.000% T QG2 VAL 18 - HG LEU 104 16.22 +/- 1.30 0.001% * 0.0998% (0.28 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 1290 (4.32, 0.60, 26.08 ppm): 5 chemical-shift based assignments, quality = 0.919, support = 4.97, residual support = 201.5: * T HA LEU 104 - QD1 LEU 104 3.44 +/- 0.42 99.923% * 99.3914% (0.92 4.97 201.46) = 100.000% kept HA ASP- 86 - QD1 LEU 104 14.26 +/- 0.52 0.025% * 0.1725% (0.40 0.02 0.02) = 0.000% HA TRP 87 - QD1 LEU 104 12.76 +/- 0.52 0.049% * 0.0661% (0.15 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 104 20.53 +/- 1.16 0.003% * 0.2193% (0.50 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 104 24.82 +/- 1.44 0.001% * 0.1507% (0.35 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 1291 (1.04, 0.60, 26.08 ppm): 4 chemical-shift based assignments, quality = 0.67, support = 5.31, residual support = 201.5: * O T HB2 LEU 104 - QD1 LEU 104 2.63 +/- 0.26 99.882% * 99.2607% (0.67 5.31 201.46) = 100.000% kept T QD1 ILE 119 - QD1 LEU 104 8.55 +/- 0.91 0.098% * 0.1430% (0.26 0.02 0.02) = 0.000% QG2 VAL 108 - QD1 LEU 104 11.54 +/- 0.76 0.018% * 0.4749% (0.85 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 104 17.23 +/- 0.64 0.001% * 0.1213% (0.22 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 1 structures by 0.05 A, kept. Peak 1292 (0.86, 0.60, 26.08 ppm): 5 chemical-shift based assignments, quality = 0.504, support = 5.0, residual support = 201.5: * O T HB3 LEU 104 - QD1 LEU 104 2.26 +/- 0.23 99.699% * 97.3847% (0.50 5.00 201.46) = 99.998% kept QD1 LEU 123 - QD1 LEU 104 7.56 +/- 0.75 0.152% * 0.6992% (0.90 0.02 0.02) = 0.001% QG1 VAL 70 - QD1 LEU 104 7.83 +/- 0.82 0.131% * 0.6585% (0.85 0.02 0.02) = 0.001% QD1 LEU 71 - QD1 LEU 104 10.93 +/- 0.83 0.013% * 0.6992% (0.90 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 104 13.95 +/- 1.20 0.004% * 0.5583% (0.72 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 1293 (1.53, 0.60, 26.08 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 5.22, residual support = 201.5: * O T HG LEU 104 - QD1 LEU 104 2.13 +/- 0.01 99.867% * 98.7483% (0.92 5.22 201.46) = 99.999% kept HB3 LYS+ 121 - QD1 LEU 104 6.62 +/- 0.64 0.132% * 0.3783% (0.92 0.02 0.02) = 0.001% HB3 LYS+ 111 - QD1 LEU 104 17.64 +/- 0.73 0.000% * 0.3617% (0.88 0.02 0.02) = 0.000% QD LYS+ 66 - QD1 LEU 104 15.72 +/- 0.78 0.001% * 0.1625% (0.40 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD1 LEU 104 17.94 +/- 0.82 0.000% * 0.3492% (0.85 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 1294 (0.60, 0.60, 26.08 ppm): 1 diagonal assignment: * QD1 LEU 104 - QD1 LEU 104 (0.85) kept Peak 1295 (0.73, 0.60, 26.08 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.31, residual support = 201.5: * O T QD2 LEU 104 - QD1 LEU 104 2.11 +/- 0.03 99.997% * 99.3893% (0.92 5.31 201.46) = 100.000% kept QD1 ILE 19 - QD1 LEU 104 15.92 +/- 1.02 0.001% * 0.3457% (0.85 0.02 0.02) = 0.000% T QG2 VAL 18 - QD1 LEU 104 13.58 +/- 0.65 0.001% * 0.1041% (0.26 0.02 0.02) = 0.000% QG2 THR 46 - QD1 LEU 104 15.02 +/- 0.63 0.001% * 0.1609% (0.40 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): 10 chemical-shift based assignments, quality = 0.995, support = 5.27, residual support = 201.5: * T HA LEU 104 - QD2 LEU 104 2.80 +/- 0.54 99.780% * 99.3538% (1.00 5.27 201.46) = 100.000% kept HA ASP- 86 - QD2 LEU 104 11.78 +/- 0.46 0.027% * 0.1628% (0.43 0.02 0.02) = 0.000% HA TRP 87 - QD2 LEU 104 10.34 +/- 0.46 0.062% * 0.0623% (0.16 0.02 0.02) = 0.000% HA GLU- 14 - QG2 VAL 18 10.18 +/- 1.20 0.110% * 0.0156% (0.04 0.02 0.02) = 0.000% HA GLU- 14 - QD2 LEU 104 20.63 +/- 0.76 0.001% * 0.2070% (0.55 0.02 0.02) = 0.000% HA ALA 12 - QG2 VAL 18 14.68 +/- 1.78 0.013% * 0.0107% (0.03 0.02 0.02) = 0.000% T HA LEU 104 - QG2 VAL 18 16.87 +/- 0.57 0.003% * 0.0285% (0.08 0.02 0.02) = 0.000% HA ALA 12 - QD2 LEU 104 24.83 +/- 1.44 0.000% * 0.1422% (0.38 0.02 0.02) = 0.000% HA ASP- 86 - QG2 VAL 18 18.56 +/- 0.87 0.002% * 0.0123% (0.03 0.02 0.02) = 0.000% HA TRP 87 - QG2 VAL 18 18.05 +/- 0.75 0.002% * 0.0047% (0.01 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.05 A, kept. Peak 1297 (1.04, 0.73, 22.45 ppm): 8 chemical-shift based assignments, quality = 0.726, support = 5.63, residual support = 201.5: * O T HB2 LEU 104 - QD2 LEU 104 2.51 +/- 0.33 99.389% * 99.2228% (0.73 5.63 201.46) = 100.000% kept QD1 ILE 119 - QD2 LEU 104 8.45 +/- 0.60 0.097% * 0.1350% (0.28 0.02 0.02) = 0.000% QG2 VAL 108 - QD2 LEU 104 10.54 +/- 0.93 0.025% * 0.4484% (0.92 0.02 0.02) = 0.000% QD1 ILE 119 - QG2 VAL 18 6.49 +/- 0.63 0.447% * 0.0102% (0.02 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG2 VAL 18 10.03 +/- 0.42 0.033% * 0.0086% (0.02 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD2 LEU 104 16.78 +/- 0.34 0.001% * 0.1145% (0.24 0.02 0.02) = 0.000% QG2 VAL 108 - QG2 VAL 18 14.05 +/- 0.69 0.005% * 0.0338% (0.07 0.02 0.02) = 0.000% T HB2 LEU 104 - QG2 VAL 18 14.80 +/- 0.58 0.003% * 0.0266% (0.05 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 1298 (0.86, 0.73, 22.45 ppm): 10 chemical-shift based assignments, quality = 0.332, support = 4.69, residual support = 144.0: * O T HB3 LEU 104 - QD2 LEU 104 3.08 +/- 0.26 9.172% * 90.3684% (0.55 5.31 201.46) = 55.979% kept O T QG1 VAL 18 - QG2 VAL 18 2.04 +/- 0.06 90.720% * 7.1842% (0.06 3.90 70.94) = 44.019% kept QD1 LEU 123 - QD2 LEU 104 8.41 +/- 0.75 0.021% * 0.6112% (0.98 0.02 0.02) = 0.001% QG1 VAL 70 - QD2 LEU 104 8.46 +/- 0.54 0.019% * 0.5756% (0.92 0.02 0.02) = 0.001% QD1 LEU 71 - QD2 LEU 104 10.54 +/- 0.75 0.005% * 0.6112% (0.98 0.02 0.02) = 0.000% QD1 LEU 71 - QG2 VAL 18 8.35 +/- 0.88 0.027% * 0.0461% (0.07 0.02 0.02) = 0.000% QG1 VAL 70 - QG2 VAL 18 8.52 +/- 0.63 0.020% * 0.0434% (0.07 0.02 0.02) = 0.000% T QG1 VAL 18 - QD2 LEU 104 13.11 +/- 1.05 0.001% * 0.4881% (0.78 0.02 0.02) = 0.000% QD1 LEU 123 - QG2 VAL 18 9.04 +/- 0.86 0.014% * 0.0461% (0.07 0.02 0.02) = 0.000% T HB3 LEU 104 - QG2 VAL 18 15.98 +/- 0.80 0.000% * 0.0257% (0.04 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): 10 chemical-shift based assignments, quality = 1.0, support = 5.54, residual support = 201.5: * O T HG LEU 104 - QD2 LEU 104 2.13 +/- 0.01 98.795% * 98.7046% (1.00 5.54 201.46) = 100.000% kept HD3 LYS+ 74 - QG2 VAL 18 4.84 +/- 0.76 1.120% * 0.0248% (0.07 0.02 0.02) = 0.000% HB3 LYS+ 121 - QD2 LEU 104 7.84 +/- 0.51 0.043% * 0.3565% (1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QG2 VAL 18 8.10 +/- 0.78 0.039% * 0.0116% (0.03 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD2 LEU 104 16.57 +/- 0.60 0.000% * 0.3291% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD2 LEU 104 17.31 +/- 0.63 0.000% * 0.3408% (0.96 0.02 0.02) = 0.000% QD LYS+ 66 - QD2 LEU 104 16.18 +/- 0.54 0.001% * 0.1531% (0.43 0.02 0.02) = 0.000% HB3 LYS+ 121 - QG2 VAL 18 15.03 +/- 0.47 0.001% * 0.0269% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 111 - QG2 VAL 18 15.52 +/- 0.54 0.001% * 0.0257% (0.07 0.02 0.02) = 0.000% T HG LEU 104 - QG2 VAL 18 16.22 +/- 1.30 0.001% * 0.0269% (0.08 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 1300 (0.60, 0.73, 22.45 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 5.31, residual support = 201.5: * O T QD1 LEU 104 - QD2 LEU 104 2.11 +/- 0.03 99.923% * 99.1540% (0.92 5.31 201.46) = 100.000% kept QG1 VAL 83 - QD2 LEU 104 9.40 +/- 0.47 0.013% * 0.2939% (0.73 0.02 0.02) = 0.000% QD2 LEU 115 - QD2 LEU 104 9.89 +/- 0.49 0.010% * 0.2210% (0.55 0.02 0.02) = 0.000% QD2 LEU 80 - QD2 LEU 104 11.24 +/- 0.57 0.005% * 0.2455% (0.61 0.02 0.02) = 0.000% QD2 LEU 115 - QG2 VAL 18 8.45 +/- 0.77 0.029% * 0.0167% (0.04 0.02 0.02) = 0.000% QD2 LEU 80 - QG2 VAL 18 9.51 +/- 0.62 0.013% * 0.0185% (0.05 0.02 0.02) = 0.000% QG1 VAL 83 - QG2 VAL 18 11.10 +/- 1.04 0.006% * 0.0222% (0.05 0.02 0.02) = 0.000% T QD1 LEU 104 - QG2 VAL 18 13.58 +/- 0.65 0.001% * 0.0282% (0.07 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): 2 diagonal assignments: * QD2 LEU 104 - QD2 LEU 104 (1.00) kept QG2 VAL 18 - QG2 VAL 18 (0.02) 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): 6 chemical-shift based assignments, quality = 0.882, support = 3.0, residual support = 33.4: * O T HB2 ASP- 105 - HA ASP- 105 2.88 +/- 0.12 99.735% * 97.9299% (0.88 3.00 33.43) = 99.999% kept HB2 MET 96 - HA ASP- 105 7.86 +/- 0.41 0.255% * 0.2402% (0.32 0.02 0.02) = 0.001% HG2 GLU- 100 - HA ASP- 105 13.88 +/- 0.43 0.008% * 0.7072% (0.96 0.02 0.02) = 0.000% HB3 ASP- 76 - HA ASP- 105 21.77 +/- 0.32 0.001% * 0.7361% (1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA ASP- 105 19.14 +/- 1.01 0.001% * 0.2402% (0.32 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASP- 105 23.48 +/- 0.35 0.000% * 0.1464% (0.20 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 1304 (4.80, 2.23, 47.73 ppm): 3 chemical-shift based assignments, quality = 0.882, support = 3.0, residual support = 33.4: * O T HA ASP- 105 - HB2 ASP- 105 2.88 +/- 0.12 99.998% * 99.1219% (0.88 3.00 33.43) = 100.000% kept HA LEU 80 - HB2 ASP- 105 18.66 +/- 0.76 0.001% * 0.3609% (0.48 0.02 0.02) = 0.000% HB THR 23 - HB2 ASP- 105 22.23 +/- 0.45 0.000% * 0.5172% (0.69 0.02 0.02) = 0.000% Distance limit 3.74 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 (0.78) 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): 10 chemical-shift based assignments, quality = 1.0, support = 6.26, residual support = 117.3: * O T QB LYS+ 106 - HA LYS+ 106 2.15 +/- 0.02 99.416% * 98.0437% (1.00 6.26 117.29) = 99.999% kept HB3 ASP- 105 - HA LYS+ 106 5.21 +/- 0.26 0.517% * 0.2273% (0.73 0.02 11.58) = 0.001% HB ILE 103 - HA LYS+ 106 7.40 +/- 0.33 0.062% * 0.1898% (0.61 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 106 12.80 +/- 0.66 0.002% * 0.1709% (0.55 0.02 0.02) = 0.000% HB3 GLN 90 - HA LYS+ 106 16.30 +/- 0.59 0.001% * 0.2992% (0.96 0.02 0.02) = 0.000% QB LYS+ 81 - HA LYS+ 106 16.81 +/- 0.52 0.000% * 0.3114% (1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA LYS+ 106 17.05 +/- 0.90 0.000% * 0.1709% (0.55 0.02 0.02) = 0.000% QB LYS+ 33 - HA LYS+ 106 18.50 +/- 0.30 0.000% * 0.2762% (0.88 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA LYS+ 106 19.52 +/- 0.82 0.000% * 0.2088% (0.67 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LYS+ 106 18.75 +/- 0.70 0.000% * 0.1016% (0.32 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1309 (1.56, 5.63, 56.31 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.12, residual support = 117.3: * O T HG2 LYS+ 106 - HA LYS+ 106 3.81 +/- 0.31 99.979% * 99.4070% (1.00 5.12 117.29) = 100.000% kept T QG LYS+ 81 - HA LYS+ 106 16.51 +/- 0.84 0.017% * 0.3808% (0.98 0.02 0.02) = 0.000% T HG2 LYS+ 33 - HA LYS+ 106 20.74 +/- 1.16 0.005% * 0.2122% (0.55 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1310 (1.70, 5.63, 56.31 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.87, residual support = 117.3: * T QD LYS+ 106 - HA LYS+ 106 3.99 +/- 0.34 98.875% * 98.2757% (1.00 3.87 117.29) = 99.998% kept T QD LYS+ 99 - HA LYS+ 106 11.49 +/- 0.45 0.189% * 0.5056% (1.00 0.02 0.02) = 0.001% QG1 ILE 56 - HA LYS+ 106 9.43 +/- 0.65 0.684% * 0.1006% (0.20 0.02 0.02) = 0.001% HB3 MET 92 - HA LYS+ 106 12.38 +/- 0.69 0.129% * 0.3389% (0.67 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 106 15.93 +/- 0.33 0.027% * 0.4484% (0.88 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LYS+ 106 14.99 +/- 1.24 0.039% * 0.2473% (0.49 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 106 14.07 +/- 0.45 0.058% * 0.0836% (0.16 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 1311 (2.98, 5.63, 56.31 ppm): 4 chemical-shift based assignments, quality = 0.862, support = 3.79, residual support = 88.9: * T QE LYS+ 106 - HA LYS+ 106 4.43 +/- 0.36 54.937% * 68.5354% (1.00 3.87 117.29) = 73.058% kept HB2 PHE 97 - HA LYS+ 106 4.65 +/- 0.59 44.788% * 30.9997% (0.49 3.59 11.78) = 26.940% kept HB3 PHE 60 - HA LYS+ 106 11.45 +/- 1.39 0.254% * 0.3127% (0.88 0.02 0.02) = 0.002% HB3 TRP 27 - HA LYS+ 106 16.44 +/- 0.16 0.021% * 0.1522% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 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 = 6.26, residual support = 117.3: * O T HA LYS+ 106 - QB LYS+ 106 2.15 +/- 0.02 100.000% *100.0000% (1.00 6.26 117.29) = 100.000% kept Distance limit 3.63 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): 3 chemical-shift based assignments, quality = 1.0, support = 5.27, residual support = 117.3: * O T HG2 LYS+ 106 - QB LYS+ 106 2.32 +/- 0.12 99.998% * 99.4242% (1.00 5.27 117.29) = 100.000% kept T QG LYS+ 81 - QB LYS+ 106 14.67 +/- 0.83 0.002% * 0.3698% (0.98 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QB LYS+ 106 19.58 +/- 1.02 0.000% * 0.2060% (0.55 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 1316 (1.70, 1.87, 37.27 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.95, residual support = 117.3: * O T QD LYS+ 106 - QB LYS+ 106 2.29 +/- 0.16 99.946% * 98.6480% (1.00 4.95 117.29) = 100.000% kept HB3 MET 92 - QB LYS+ 106 10.44 +/- 0.65 0.013% * 0.2657% (0.67 0.02 0.02) = 0.000% T QD LYS+ 99 - QB LYS+ 106 11.38 +/- 0.44 0.008% * 0.3964% (1.00 0.02 0.02) = 0.000% T QG1 ILE 56 - QB LYS+ 106 9.38 +/- 0.65 0.027% * 0.0788% (0.20 0.02 0.02) = 0.000% HD2 LYS+ 111 - QB LYS+ 106 13.93 +/- 1.21 0.003% * 0.1939% (0.49 0.02 0.02) = 0.000% HB2 LEU 73 - QB LYS+ 106 15.56 +/- 0.43 0.001% * 0.3516% (0.88 0.02 0.02) = 0.000% T HB2 LEU 123 - QB LYS+ 106 14.38 +/- 0.44 0.002% * 0.0655% (0.16 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 1317 (2.98, 1.87, 37.27 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.95, residual support = 117.3: * T QE LYS+ 106 - QB LYS+ 106 2.92 +/- 0.68 95.999% * 99.2788% (1.00 4.95 117.29) = 99.992% kept T HB2 PHE 97 - QB LYS+ 106 5.64 +/- 0.62 3.952% * 0.1952% (0.49 0.02 11.78) = 0.008% HB3 PHE 60 - QB LYS+ 106 12.02 +/- 1.22 0.042% * 0.3538% (0.88 0.02 0.02) = 0.000% HB3 TRP 27 - QB LYS+ 106 15.49 +/- 0.31 0.007% * 0.1722% (0.43 0.02 0.02) = 0.000% Distance limit 4.31 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 = 5.12, residual support = 117.3: * O T HA LYS+ 106 - HG2 LYS+ 106 3.81 +/- 0.31 99.979% * 99.7462% (1.00 5.12 117.29) = 100.000% kept T HA LYS+ 106 - QG LYS+ 81 16.51 +/- 0.84 0.017% * 0.0848% (0.22 0.02 0.02) = 0.000% T HA LYS+ 106 - HG2 LYS+ 33 20.74 +/- 1.16 0.005% * 0.1689% (0.43 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 1325 (1.87, 1.56, 25.37 ppm): 30 chemical-shift based assignments, quality = 0.696, support = 5.16, residual support = 118.3: * O T QB LYS+ 106 - HG2 LYS+ 106 2.32 +/- 0.12 24.941% * 61.9336% (1.00 5.27 117.29) = 55.445% kept O T QB LYS+ 33 - HG2 LYS+ 33 2.23 +/- 0.07 30.708% * 24.6556% (0.38 5.49 139.81) = 27.176% kept O T QB LYS+ 81 - QG LYS+ 81 2.10 +/- 0.03 44.119% * 10.9736% (0.22 4.31 87.68) = 17.378% kept HB ILE 103 - HG2 LYS+ 106 6.12 +/- 0.90 0.110% * 0.1425% (0.61 0.02 0.02) = 0.001% HB3 ASP- 105 - HG2 LYS+ 106 6.39 +/- 0.56 0.067% * 0.1707% (0.73 0.02 11.58) = 0.000% HB3 GLN 90 - QG LYS+ 81 8.44 +/- 2.25 0.049% * 0.0489% (0.21 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 33 10.60 +/- 1.40 0.004% * 0.0331% (0.14 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 106 16.64 +/- 1.35 0.000% * 0.2247% (0.96 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 106 15.68 +/- 0.76 0.000% * 0.1283% (0.55 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 106 17.94 +/- 0.70 0.000% * 0.2338% (1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - QG LYS+ 81 14.67 +/- 0.83 0.000% * 0.0511% (0.22 0.02 0.02) = 0.000% T QB LYS+ 33 - HG2 LYS+ 106 19.83 +/- 0.60 0.000% * 0.2074% (0.88 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 106 19.23 +/- 1.24 0.000% * 0.1283% (0.55 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 33 18.46 +/- 0.48 0.000% * 0.1013% (0.43 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 33 17.72 +/- 1.66 0.000% * 0.0556% (0.24 0.02 0.02) = 0.000% T QB LYS+ 33 - QG LYS+ 81 16.74 +/- 0.54 0.000% * 0.0451% (0.19 0.02 0.02) = 0.000% HB ILE 103 - QG LYS+ 81 16.05 +/- 0.92 0.000% * 0.0310% (0.13 0.02 0.02) = 0.000% T QB LYS+ 106 - HG2 LYS+ 33 19.58 +/- 1.02 0.000% * 0.1018% (0.43 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 33 18.20 +/- 1.01 0.000% * 0.0618% (0.26 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 33 18.89 +/- 1.34 0.000% * 0.0740% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 106 19.48 +/- 0.95 0.000% * 0.0763% (0.32 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 106 22.70 +/- 0.90 0.000% * 0.1567% (0.67 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG LYS+ 81 17.99 +/- 1.44 0.000% * 0.0341% (0.15 0.02 0.02) = 0.000% HB ILE 56 - QG LYS+ 81 18.12 +/- 1.00 0.000% * 0.0279% (0.12 0.02 0.02) = 0.000% HB3 ASP- 105 - QG LYS+ 81 19.59 +/- 0.87 0.000% * 0.0371% (0.16 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 33 26.32 +/- 1.26 0.000% * 0.0974% (0.41 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 33 27.94 +/- 1.02 0.000% * 0.0556% (0.24 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 33 29.82 +/- 1.60 0.000% * 0.0679% (0.29 0.02 0.02) = 0.000% HG3 PRO 68 - QG LYS+ 81 25.74 +/- 0.88 0.000% * 0.0279% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG LYS+ 81 24.19 +/- 0.38 0.000% * 0.0166% (0.07 0.02 0.02) = 0.000% Distance limit 2.73 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 (0.24) kept QG LYS+ 81 - QG LYS+ 81 (0.21) kept Peak 1328 (1.70, 1.56, 25.37 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 4.18, residual support = 117.3: * O T QD LYS+ 106 - HG2 LYS+ 106 2.30 +/- 0.12 99.934% * 97.0948% (1.00 4.18 117.29) = 100.000% kept HB2 LEU 73 - HG2 LYS+ 33 9.64 +/- 0.89 0.024% * 0.1777% (0.38 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 33 11.39 +/- 1.61 0.011% * 0.2003% (0.43 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 106 12.34 +/- 0.56 0.005% * 0.4622% (1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 106 13.71 +/- 0.80 0.002% * 0.3099% (0.67 0.02 0.02) = 0.000% HB3 MET 92 - QG LYS+ 81 12.07 +/- 2.16 0.010% * 0.0674% (0.15 0.02 0.02) = 0.000% QG1 ILE 56 - HG2 LYS+ 106 12.18 +/- 0.76 0.005% * 0.0919% (0.20 0.02 0.02) = 0.000% HB2 LEU 73 - QG LYS+ 81 13.23 +/- 0.84 0.003% * 0.0892% (0.19 0.02 0.02) = 0.000% HD2 LYS+ 111 - HG2 LYS+ 106 16.90 +/- 1.17 0.001% * 0.2261% (0.49 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 106 18.72 +/- 0.67 0.000% * 0.4100% (0.88 0.02 0.02) = 0.000% T QD LYS+ 106 - QG LYS+ 81 16.41 +/- 1.35 0.001% * 0.1011% (0.22 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 106 15.94 +/- 0.84 0.001% * 0.0764% (0.16 0.02 0.02) = 0.000% T QD LYS+ 106 - HG2 LYS+ 33 20.76 +/- 1.05 0.000% * 0.2013% (0.43 0.02 0.02) = 0.000% T QD LYS+ 99 - QG LYS+ 81 19.27 +/- 0.47 0.000% * 0.1006% (0.22 0.02 0.02) = 0.000% QG1 ILE 56 - QG LYS+ 81 15.66 +/- 0.89 0.001% * 0.0200% (0.04 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 33 20.35 +/- 1.61 0.000% * 0.0331% (0.07 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 33 27.46 +/- 1.31 0.000% * 0.1343% (0.29 0.02 0.02) = 0.000% QG1 ILE 56 - HG2 LYS+ 33 22.92 +/- 1.08 0.000% * 0.0398% (0.09 0.02 0.02) = 0.000% HD2 LYS+ 111 - QG LYS+ 81 23.94 +/- 1.32 0.000% * 0.0492% (0.11 0.02 0.02) = 0.000% HD2 LYS+ 111 - HG2 LYS+ 33 32.60 +/- 1.41 0.000% * 0.0980% (0.21 0.02 0.02) = 0.000% HB2 LEU 123 - QG LYS+ 81 25.50 +/- 0.72 0.000% * 0.0166% (0.04 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 1329 (2.98, 1.56, 25.37 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.18, residual support = 117.3: * O T QE LYS+ 106 - HG2 LYS+ 106 2.72 +/- 0.35 99.249% * 98.2971% (1.00 4.18 117.29) = 99.998% kept HB2 PHE 97 - HG2 LYS+ 106 6.64 +/- 0.58 0.633% * 0.2289% (0.49 0.02 11.78) = 0.001% HB3 TRP 27 - HG2 LYS+ 33 10.02 +/- 0.29 0.049% * 0.0876% (0.19 0.02 0.02) = 0.000% HB3 TRP 27 - QG LYS+ 81 9.99 +/- 0.32 0.051% * 0.0440% (0.09 0.02 0.02) = 0.000% HB3 PHE 60 - HG2 LYS+ 106 15.11 +/- 1.33 0.005% * 0.4151% (0.88 0.02 0.02) = 0.000% HB3 PHE 60 - QG LYS+ 81 15.51 +/- 0.78 0.003% * 0.0903% (0.19 0.02 0.02) = 0.000% HB3 PHE 60 - HG2 LYS+ 33 18.24 +/- 0.94 0.001% * 0.1799% (0.38 0.02 0.02) = 0.000% HB3 TRP 27 - HG2 LYS+ 106 18.63 +/- 0.66 0.001% * 0.2020% (0.43 0.02 0.02) = 0.000% HB2 PHE 97 - HG2 LYS+ 33 16.95 +/- 1.27 0.002% * 0.0992% (0.21 0.02 0.02) = 0.000% T QE LYS+ 106 - QG LYS+ 81 16.65 +/- 1.39 0.002% * 0.1023% (0.22 0.02 0.02) = 0.000% T QE LYS+ 106 - HG2 LYS+ 33 20.42 +/- 1.48 0.001% * 0.2038% (0.43 0.02 0.02) = 0.000% HB2 PHE 97 - QG LYS+ 81 17.36 +/- 0.61 0.002% * 0.0498% (0.11 0.02 0.02) = 0.000% Distance limit 4.19 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 = 0.98, support = 3.87, residual support = 117.3: * T HA LYS+ 106 - QD LYS+ 106 3.99 +/- 0.34 99.809% * 99.5783% (0.98 3.87 117.29) = 99.999% kept T HA LYS+ 106 - QD LYS+ 99 11.49 +/- 0.45 0.191% * 0.4217% (0.80 0.02 0.02) = 0.001% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 1331 (1.87, 1.70, 30.09 ppm): 20 chemical-shift based assignments, quality = 0.98, support = 4.95, residual support = 117.3: * O T QB LYS+ 106 - QD LYS+ 106 2.29 +/- 0.16 97.905% * 95.3084% (0.98 4.95 117.29) = 99.996% kept HB ILE 103 - QD LYS+ 106 6.03 +/- 0.94 0.515% * 0.2335% (0.59 0.02 0.02) = 0.001% HB3 LYS+ 38 - QD LYS+ 99 5.44 +/- 1.04 1.095% * 0.1024% (0.26 0.02 0.02) = 0.001% HB3 ASP- 105 - QD LYS+ 106 6.40 +/- 0.61 0.314% * 0.2795% (0.71 0.02 11.58) = 0.001% HB3 ASP- 105 - QD LYS+ 99 7.68 +/- 0.71 0.096% * 0.2290% (0.58 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 99 9.00 +/- 0.67 0.031% * 0.1722% (0.44 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 99 10.03 +/- 0.94 0.018% * 0.2782% (0.71 0.02 0.02) = 0.000% T QB LYS+ 106 - QD LYS+ 99 11.38 +/- 0.44 0.007% * 0.3153% (0.80 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 99 10.61 +/- 0.43 0.011% * 0.1912% (0.49 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 106 14.81 +/- 1.28 0.001% * 0.3680% (0.94 0.02 0.02) = 0.000% T HB ILE 56 - QD LYS+ 106 14.08 +/- 0.88 0.002% * 0.2102% (0.54 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 106 16.34 +/- 1.22 0.001% * 0.3830% (0.98 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 106 18.44 +/- 0.57 0.000% * 0.3397% (0.87 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 106 17.79 +/- 0.74 0.001% * 0.2102% (0.54 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 99 19.28 +/- 0.39 0.000% * 0.3137% (0.80 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 106 20.44 +/- 0.86 0.000% * 0.2567% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD LYS+ 106 18.15 +/- 0.90 0.000% * 0.1250% (0.32 0.02 0.02) = 0.000% T HB ILE 56 - QD LYS+ 99 20.23 +/- 0.67 0.000% * 0.1722% (0.44 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 99 22.84 +/- 0.33 0.000% * 0.3014% (0.77 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 99 24.66 +/- 0.56 0.000% * 0.2103% (0.54 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 1333 (1.56, 1.70, 30.09 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 4.18, residual support = 117.3: * O T HG2 LYS+ 106 - QD LYS+ 106 2.30 +/- 0.12 99.982% * 98.3087% (0.98 4.18 117.29) = 100.000% kept T HG2 LYS+ 33 - QD LYS+ 99 11.39 +/- 1.61 0.011% * 0.2104% (0.44 0.02 0.02) = 0.000% T HG2 LYS+ 106 - QD LYS+ 99 12.34 +/- 0.56 0.005% * 0.3853% (0.80 0.02 0.02) = 0.000% T QG LYS+ 81 - QD LYS+ 106 16.41 +/- 1.35 0.001% * 0.4611% (0.96 0.02 0.02) = 0.000% T QG LYS+ 81 - QD LYS+ 99 19.27 +/- 0.47 0.000% * 0.3777% (0.79 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QD LYS+ 106 20.76 +/- 1.05 0.000% * 0.2569% (0.54 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.02 A, kept. Peak 1334 (1.70, 1.70, 30.09 ppm): 2 diagonal assignments: * QD LYS+ 106 - QD LYS+ 106 (1.00) kept QD LYS+ 99 - QD LYS+ 99 (0.80) kept Peak 1335 (2.98, 1.70, 30.09 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 3.0, residual support = 117.3: * O T QE LYS+ 106 - QD LYS+ 106 2.09 +/- 0.03 99.827% * 97.3448% (0.98 3.00 117.29) = 99.999% kept HB2 PHE 97 - QD LYS+ 106 6.78 +/- 0.64 0.101% * 0.3159% (0.48 0.02 11.78) = 0.000% HB2 PHE 97 - QD LYS+ 99 7.39 +/- 0.62 0.061% * 0.2588% (0.39 0.02 0.02) = 0.000% T QE LYS+ 106 - QD LYS+ 99 11.18 +/- 1.60 0.007% * 0.5316% (0.80 0.02 0.02) = 0.000% HB3 PHE 60 - QD LYS+ 106 14.05 +/- 1.33 0.001% * 0.5727% (0.87 0.02 0.02) = 0.000% HB3 PHE 60 - QD LYS+ 99 13.52 +/- 0.94 0.002% * 0.4691% (0.71 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 99 14.03 +/- 0.71 0.001% * 0.2283% (0.34 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 106 17.37 +/- 0.63 0.000% * 0.2788% (0.42 0.02 0.02) = 0.000% Distance limit 3.04 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 = 3.87, residual support = 117.3: * T HA LYS+ 106 - QE LYS+ 106 4.43 +/- 0.36 100.000% *100.0000% (1.00 3.87 117.29) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1337 (1.87, 2.98, 42.19 ppm): 10 chemical-shift based assignments, quality = 0.984, support = 4.85, residual support = 111.1: * T QB LYS+ 106 - QE LYS+ 106 2.92 +/- 0.68 83.661% * 67.2087% (1.00 4.95 117.29) = 94.193% kept HB3 ASP- 105 - QE LYS+ 106 6.02 +/- 1.51 11.050% * 31.2920% (0.73 3.18 11.58) = 5.792% kept HB ILE 103 - QE LYS+ 106 5.91 +/- 1.27 5.261% * 0.1646% (0.61 0.02 0.02) = 0.015% HB3 GLN 90 - QE LYS+ 106 15.34 +/- 1.61 0.005% * 0.2595% (0.96 0.02 0.02) = 0.000% HB ILE 56 - QE LYS+ 106 14.45 +/- 1.14 0.008% * 0.1482% (0.55 0.02 0.02) = 0.000% QB LYS+ 81 - QE LYS+ 106 16.56 +/- 1.29 0.003% * 0.2701% (1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QE LYS+ 106 17.37 +/- 1.45 0.004% * 0.1482% (0.55 0.02 0.02) = 0.000% QB LYS+ 33 - QE LYS+ 106 18.13 +/- 0.98 0.003% * 0.2395% (0.88 0.02 0.02) = 0.000% HB3 LYS+ 38 - QE LYS+ 106 17.60 +/- 1.51 0.004% * 0.0881% (0.32 0.02 0.02) = 0.000% HG2 ARG+ 54 - QE LYS+ 106 20.79 +/- 1.12 0.001% * 0.1810% (0.67 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 1339 (1.56, 2.98, 42.19 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.18, residual support = 117.3: * O T HG2 LYS+ 106 - QE LYS+ 106 2.72 +/- 0.35 99.997% * 99.2750% (1.00 4.18 117.29) = 100.000% kept T QG LYS+ 81 - QE LYS+ 106 16.65 +/- 1.39 0.002% * 0.4656% (0.98 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QE LYS+ 106 20.42 +/- 1.48 0.001% * 0.2594% (0.55 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 1340 (1.70, 2.98, 42.19 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 3.0, residual support = 117.3: * O T QD LYS+ 106 - QE LYS+ 106 2.09 +/- 0.03 99.975% * 97.9080% (0.98 3.00 117.29) = 100.000% kept T QD LYS+ 99 - QE LYS+ 106 11.18 +/- 1.60 0.007% * 0.6626% (1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QE LYS+ 106 10.36 +/- 1.56 0.010% * 0.1095% (0.16 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 106 12.73 +/- 1.37 0.003% * 0.3636% (0.55 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 106 11.30 +/- 0.95 0.005% * 0.1851% (0.28 0.02 0.02) = 0.000% HD2 LYS+ 111 - QE LYS+ 106 15.24 +/- 1.52 0.001% * 0.2499% (0.38 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 106 17.38 +/- 0.81 0.000% * 0.5212% (0.78 0.02 0.02) = 0.000% Distance limit 2.95 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): 3 chemical-shift based assignments, quality = 0.487, support = 3.31, residual support = 51.0: * O T HB VAL 107 - HA VAL 107 3.02 +/- 0.01 99.999% * 98.1709% (0.49 3.31 50.96) = 100.000% kept QG GLN 32 - HA VAL 107 22.73 +/- 0.60 0.001% * 1.1642% (0.96 0.02 0.02) = 0.000% QG GLU- 79 - HA VAL 107 20.92 +/- 0.57 0.001% * 0.6650% (0.55 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 1344 (4.48, 2.40, 36.05 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 3.31, residual support = 51.0: * O T HA VAL 107 - HB VAL 107 3.02 +/- 0.01 99.991% * 99.0849% (0.49 3.31 50.96) = 100.000% kept HA ALA 91 - HB VAL 107 14.72 +/- 0.43 0.008% * 0.5523% (0.45 0.02 0.02) = 0.000% HA TRP 27 - HB VAL 107 18.68 +/- 0.31 0.002% * 0.3629% (0.30 0.02 0.02) = 0.000% Distance limit 4.13 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 (0.24) 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): 7 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 59.1: * O T HB VAL 108 - HA VAL 108 2.99 +/- 0.05 99.750% * 97.4251% (1.00 3.30 59.13) = 99.999% kept HB2 PRO 93 - HA VAL 108 8.44 +/- 0.78 0.234% * 0.3583% (0.61 0.02 0.02) = 0.001% HB ILE 119 - HA VAL 108 13.90 +/- 0.26 0.010% * 0.4934% (0.84 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA VAL 108 16.36 +/- 0.83 0.004% * 0.5790% (0.98 0.02 0.02) = 0.000% HB2 GLN 30 - HA VAL 108 22.59 +/- 1.00 0.001% * 0.4934% (0.84 0.02 0.02) = 0.000% HB3 GLU- 100 - HA VAL 108 22.94 +/- 0.52 0.001% * 0.4290% (0.73 0.02 0.02) = 0.000% HG3 GLN 30 - HA VAL 108 23.49 +/- 1.28 0.000% * 0.2217% (0.38 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 1348 (0.89, 4.56, 62.51 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 59.1: * O T QG1 VAL 108 - HA VAL 108 2.38 +/- 0.18 99.999% * 99.8112% (1.00 3.97 59.13) = 100.000% kept HB3 LEU 63 - HA VAL 108 16.08 +/- 0.38 0.001% * 0.1888% (0.38 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 1349 (1.03, 4.56, 62.51 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 59.1: * O T QG2 VAL 108 - HA VAL 108 2.41 +/- 0.24 99.980% * 99.1524% (1.00 3.30 59.13) = 100.000% kept QD1 ILE 119 - HA VAL 108 10.64 +/- 0.43 0.017% * 0.2926% (0.49 0.02 0.02) = 0.000% HB2 LEU 104 - HA VAL 108 14.24 +/- 0.19 0.003% * 0.5550% (0.92 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 1350 (4.56, 2.05, 32.95 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 59.1: * O T HA VAL 108 - HB VAL 108 2.99 +/- 0.05 99.993% * 99.4237% (1.00 3.30 59.13) = 100.000% kept HA ALA 47 - HB VAL 108 15.03 +/- 1.12 0.007% * 0.5763% (0.96 0.02 0.02) = 0.000% Distance limit 3.75 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): 2 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 59.1: * O T QG1 VAL 108 - HB VAL 108 2.12 +/- 0.02 100.000% * 99.7739% (1.00 3.31 59.13) = 100.000% kept HB3 LEU 63 - HB VAL 108 17.31 +/- 0.45 0.000% * 0.2261% (0.38 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 1353 (1.03, 2.05, 32.95 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 59.1: * O T QG2 VAL 108 - HB VAL 108 2.12 +/- 0.02 99.995% * 99.0688% (1.00 3.00 59.13) = 100.000% kept T QD1 ILE 119 - HB VAL 108 11.70 +/- 0.50 0.004% * 0.3215% (0.49 0.02 0.02) = 0.000% HB2 LEU 104 - HB VAL 108 14.18 +/- 0.40 0.001% * 0.6097% (0.92 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 1354 (4.56, 0.89, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 59.1: * O T HA VAL 108 - QG1 VAL 108 2.38 +/- 0.18 99.987% * 99.5205% (1.00 3.97 59.13) = 100.000% kept HA ALA 47 - QG1 VAL 108 11.15 +/- 1.12 0.013% * 0.4795% (0.96 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 1355 (2.05, 0.89, 21.81 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 59.1: * O T HB VAL 108 - QG1 VAL 108 2.12 +/- 0.02 99.958% * 97.4358% (1.00 3.31 59.13) = 100.000% kept HB2 PRO 93 - QG1 VAL 108 8.22 +/- 0.98 0.039% * 0.3568% (0.61 0.02 0.02) = 0.000% HB ILE 119 - QG1 VAL 108 13.59 +/- 0.43 0.001% * 0.4914% (0.84 0.02 0.02) = 0.000% HB2 ARG+ 54 - QG1 VAL 108 15.04 +/- 0.97 0.001% * 0.5767% (0.98 0.02 0.02) = 0.000% HB2 GLN 30 - QG1 VAL 108 20.58 +/- 1.20 0.000% * 0.4914% (0.84 0.02 0.02) = 0.000% HB3 GLU- 100 - QG1 VAL 108 20.33 +/- 0.84 0.000% * 0.4272% (0.73 0.02 0.02) = 0.000% HG3 GLN 30 - QG1 VAL 108 21.36 +/- 1.23 0.000% * 0.2208% (0.38 0.02 0.02) = 0.000% Distance limit 3.13 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): 3 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 59.1: * O T QG2 VAL 108 - QG1 VAL 108 2.04 +/- 0.05 99.993% * 99.1559% (1.00 3.31 59.13) = 100.000% kept QD1 ILE 119 - QG1 VAL 108 10.67 +/- 0.57 0.005% * 0.2914% (0.49 0.02 0.02) = 0.000% HB2 LEU 104 - QG1 VAL 108 13.14 +/- 0.71 0.002% * 0.5527% (0.92 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1358 (4.56, 1.03, 20.80 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 59.1: * O T HA VAL 108 - QG2 VAL 108 2.41 +/- 0.24 99.991% * 99.4237% (1.00 3.30 59.13) = 100.000% kept HA ALA 47 - QG2 VAL 108 11.78 +/- 0.97 0.009% * 0.5763% (0.96 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 1359 (2.05, 1.03, 20.80 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 59.1: * O T HB VAL 108 - QG2 VAL 108 2.12 +/- 0.02 99.975% * 97.1762% (1.00 3.00 59.13) = 100.000% kept HB2 PRO 93 - QG2 VAL 108 8.88 +/- 0.70 0.021% * 0.3929% (0.61 0.02 0.02) = 0.000% T HB ILE 119 - QG2 VAL 108 12.59 +/- 0.54 0.002% * 0.5411% (0.84 0.02 0.02) = 0.000% HB2 ARG+ 54 - QG2 VAL 108 15.80 +/- 0.79 0.001% * 0.6350% (0.98 0.02 0.02) = 0.000% HB3 GLU- 100 - QG2 VAL 108 18.70 +/- 1.26 0.000% * 0.4704% (0.73 0.02 0.02) = 0.000% HB2 GLN 30 - QG2 VAL 108 19.43 +/- 1.27 0.000% * 0.5411% (0.84 0.02 0.02) = 0.000% HG3 GLN 30 - QG2 VAL 108 20.26 +/- 1.58 0.000% * 0.2431% (0.38 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 1360 (0.89, 1.03, 20.80 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 59.1: * O T QG1 VAL 108 - QG2 VAL 108 2.04 +/- 0.05 99.999% * 99.7739% (1.00 3.31 59.13) = 100.000% kept HB3 LEU 63 - QG2 VAL 108 14.68 +/- 0.47 0.001% * 0.2261% (0.38 0.02 0.02) = 0.000% Distance limit 2.91 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 = 9.09: * O T HA2 GLY 109 - HA1 GLY 109 1.75 +/- 0.00 99.999% * 97.3692% (1.00 2.00 9.09) = 100.000% kept HA THR 118 - HA1 GLY 109 13.11 +/- 0.63 0.001% * 0.7070% (0.73 0.02 0.02) = 0.000% HA ALA 84 - HA1 GLY 109 16.46 +/- 0.90 0.000% * 0.8593% (0.88 0.02 0.02) = 0.000% HA ILE 119 - HA1 GLY 109 15.63 +/- 0.90 0.000% * 0.4739% (0.49 0.02 0.02) = 0.000% T HB2 TRP 49 - HA1 GLY 109 16.65 +/- 1.61 0.000% * 0.5906% (0.61 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1364 (4.58, 3.67, 43.34 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 9.09: * O T HA1 GLY 109 - HA2 GLY 109 1.75 +/- 0.00 99.999% * 97.2923% (1.00 2.00 9.09) = 100.000% kept T HA CYS 50 - HA2 GLY 109 13.68 +/- 1.81 0.001% * 0.9681% (1.00 0.02 0.02) = 0.000% T HA TRP 49 - HA2 GLY 109 18.02 +/- 1.86 0.000% * 0.8981% (0.92 0.02 0.02) = 0.000% HA LYS+ 102 - HA2 GLY 109 20.81 +/- 0.29 0.000% * 0.1925% (0.20 0.02 0.02) = 0.000% HA CYS 21 - HA2 GLY 109 26.17 +/- 1.01 0.000% * 0.6489% (0.67 0.02 0.02) = 0.000% Distance limit 3.00 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): 9 chemical-shift based assignments, quality = 1.0, support = 1.27, residual support = 6.95: * O T QB ALA 110 - HA ALA 110 2.14 +/- 0.01 99.995% * 93.2303% (1.00 1.27 6.95) = 100.000% kept T QB ALA 61 - HA ALA 110 12.06 +/- 0.64 0.003% * 1.2279% (0.84 0.02 0.02) = 0.000% HG LEU 80 - HA ALA 110 18.87 +/- 1.38 0.000% * 1.4628% (1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HA ALA 110 17.17 +/- 0.90 0.000% * 0.4773% (0.32 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 110 17.95 +/- 0.78 0.000% * 0.6315% (0.43 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 110 16.78 +/- 0.65 0.000% * 0.3466% (0.24 0.02 0.02) = 0.000% HB3 LEU 67 - HA ALA 110 19.93 +/- 0.80 0.000% * 0.8917% (0.61 0.02 0.02) = 0.000% HG12 ILE 19 - HA ALA 110 22.18 +/- 1.33 0.000% * 1.4410% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA ALA 110 18.49 +/- 1.09 0.000% * 0.2909% (0.20 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 1368 (4.46, 1.42, 18.06 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 1.27, residual support = 6.95: * O T HA ALA 110 - QB ALA 110 2.14 +/- 0.01 99.602% * 94.8008% (1.00 1.27 6.95) = 99.995% kept HA PHE 55 - QB ALA 110 5.65 +/- 0.75 0.385% * 1.0855% (0.73 0.02 0.38) = 0.004% HA PHE 55 - QB ALA 61 10.32 +/- 0.39 0.008% * 0.7268% (0.49 0.02 0.02) = 0.000% T HA ALA 110 - QB ALA 61 12.06 +/- 0.64 0.003% * 1.0009% (0.67 0.02 0.02) = 0.000% HA GLN 90 - QB ALA 110 14.59 +/- 0.98 0.001% * 1.4291% (0.96 0.02 0.02) = 0.000% HA GLN 90 - QB ALA 61 18.17 +/- 0.75 0.000% * 0.9569% (0.64 0.02 0.02) = 0.000% Distance limit 3.01 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 (0.56) 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): 8 chemical-shift based assignments, quality = 1.0, support = 7.98, residual support = 309.4: * O T HB2 LYS+ 111 - HA LYS+ 111 2.69 +/- 0.16 97.756% * 98.9729% (1.00 7.98 309.39) = 99.998% kept QB GLU- 114 - HA LYS+ 111 5.33 +/- 0.46 2.242% * 0.0689% (0.28 0.02 0.20) = 0.002% HB2 GLN 17 - HA LYS+ 111 21.60 +/- 0.91 0.000% * 0.2430% (0.98 0.02 0.02) = 0.000% HB3 PRO 68 - HA LYS+ 111 22.82 +/- 0.60 0.000% * 0.1800% (0.73 0.02 0.02) = 0.000% QB GLU- 15 - HA LYS+ 111 24.08 +/- 0.56 0.000% * 0.2430% (0.98 0.02 0.02) = 0.000% HB ILE 19 - HA LYS+ 111 23.80 +/- 0.52 0.000% * 0.0491% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LYS+ 111 30.76 +/- 0.64 0.000% * 0.1940% (0.78 0.02 0.02) = 0.000% T HG3 GLN 30 - HA LYS+ 111 27.47 +/- 1.22 0.000% * 0.0491% (0.20 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 1372 (1.33, 4.53, 54.74 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 309.4: * O T HG2 LYS+ 111 - HA LYS+ 111 3.55 +/- 0.08 99.894% * 98.4516% (1.00 6.31 309.39) = 100.000% kept HB2 LEU 63 - HA LYS+ 111 13.17 +/- 0.24 0.039% * 0.2080% (0.67 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 111 12.60 +/- 0.57 0.052% * 0.1518% (0.49 0.02 0.02) = 0.000% HB3 LEU 80 - HA LYS+ 111 21.46 +/- 0.62 0.002% * 0.2605% (0.84 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 111 19.90 +/- 0.48 0.003% * 0.0867% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA LYS+ 111 24.49 +/- 0.45 0.001% * 0.2441% (0.78 0.02 0.02) = 0.000% QB ALA 88 - HA LYS+ 111 19.59 +/- 0.55 0.004% * 0.0513% (0.16 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 111 20.25 +/- 0.73 0.003% * 0.0513% (0.16 0.02 0.02) = 0.000% HB2 LEU 31 - HA LYS+ 111 27.67 +/- 0.29 0.000% * 0.3057% (0.98 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA LYS+ 111 29.90 +/- 0.57 0.000% * 0.1891% (0.61 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 1373 (1.22, 4.53, 54.74 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 309.4: * O T HG3 LYS+ 111 - HA LYS+ 111 2.34 +/- 0.14 100.000% * 99.6880% (1.00 7.31 309.39) = 100.000% kept HG12 ILE 89 - HA LYS+ 111 19.43 +/- 0.61 0.000% * 0.2672% (0.98 0.02 0.02) = 0.000% HB3 LEU 71 - HA LYS+ 111 25.20 +/- 0.44 0.000% * 0.0448% (0.16 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 1374 (1.69, 4.53, 54.74 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 309.4: * T HD2 LYS+ 111 - HA LYS+ 111 3.26 +/- 0.40 99.904% * 98.5586% (1.00 6.28 309.39) = 100.000% kept HG3 PRO 93 - HA LYS+ 111 12.28 +/- 0.45 0.044% * 0.2279% (0.73 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 111 14.12 +/- 1.52 0.023% * 0.3000% (0.96 0.02 0.02) = 0.000% QD LYS+ 106 - HA LYS+ 111 14.09 +/- 0.95 0.019% * 0.1527% (0.49 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 111 18.09 +/- 0.43 0.004% * 0.2456% (0.78 0.02 0.02) = 0.000% QD LYS+ 99 - HA LYS+ 111 20.73 +/- 0.64 0.002% * 0.1348% (0.43 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 111 22.63 +/- 0.41 0.001% * 0.2456% (0.78 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 111 23.41 +/- 1.06 0.001% * 0.1348% (0.43 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 1375 (1.64, 4.53, 54.74 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 309.4: * T HD3 LYS+ 111 - HA LYS+ 111 3.96 +/- 0.59 98.750% * 98.9829% (1.00 6.28 309.39) = 99.996% kept QB ALA 57 - HA LYS+ 111 8.61 +/- 0.24 1.223% * 0.3136% (1.00 0.02 0.02) = 0.004% HD2 LYS+ 74 - HA LYS+ 111 17.76 +/- 1.36 0.016% * 0.2102% (0.67 0.02 0.02) = 0.000% HB3 LEU 123 - HA LYS+ 111 19.33 +/- 0.50 0.009% * 0.2467% (0.78 0.02 0.02) = 0.000% T QD LYS+ 33 - HA LYS+ 111 28.53 +/- 0.78 0.001% * 0.2467% (0.78 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.03 A, kept. Peak 1376 (3.06, 4.53, 54.74 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 309.4: * T QE LYS+ 111 - HA LYS+ 111 2.65 +/- 0.42 99.994% * 99.5890% (1.00 5.62 309.39) = 100.000% kept HB2 PHE 45 - HA LYS+ 111 14.33 +/- 0.46 0.006% * 0.3126% (0.88 0.02 0.02) = 0.000% HB2 CYS 21 - HA LYS+ 111 25.12 +/- 0.71 0.000% * 0.0985% (0.28 0.02 0.02) = 0.000% Distance limit 3.87 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 = 309.4: * O T HA LYS+ 111 - HB2 LYS+ 111 2.69 +/- 0.16 99.986% * 99.8780% (1.00 7.98 309.39) = 100.000% kept HA PRO 52 - HB2 LYS+ 111 12.62 +/- 1.23 0.014% * 0.0939% (0.38 0.02 0.02) = 0.000% T HA LYS+ 111 - HG3 GLN 30 27.47 +/- 1.22 0.000% * 0.0204% (0.08 0.02 0.02) = 0.000% HA PRO 52 - HG3 GLN 30 27.36 +/- 1.28 0.000% * 0.0077% (0.03 0.02 0.02) = 0.000% Distance limit 3.48 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 (0.02) kept Peak 1379 (1.33, 2.02, 33.52 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 6.75, residual support = 309.4: * O T HG2 LYS+ 111 - HB2 LYS+ 111 2.71 +/- 0.06 98.673% * 98.4106% (1.00 6.75 309.39) = 100.000% kept HB2 LEU 31 - HG3 GLN 30 6.73 +/- 1.08 1.253% * 0.0233% (0.08 0.02 44.19) = 0.000% HB2 LEU 63 - HB2 LYS+ 111 13.67 +/- 0.42 0.006% * 0.1944% (0.67 0.02 0.02) = 0.000% HB3 ASP- 44 - HB2 LYS+ 111 13.76 +/- 0.79 0.006% * 0.1419% (0.49 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 GLN 30 12.07 +/- 0.96 0.015% * 0.0199% (0.07 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG3 GLN 30 13.22 +/- 0.97 0.008% * 0.0186% (0.06 0.02 0.02) = 0.000% HG LEU 98 - HG3 GLN 30 11.96 +/- 1.78 0.023% * 0.0039% (0.01 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG3 GLN 30 13.94 +/- 0.81 0.006% * 0.0144% (0.05 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 LYS+ 111 22.78 +/- 0.70 0.000% * 0.2435% (0.84 0.02 0.02) = 0.000% QB ALA 124 - HB2 LYS+ 111 19.18 +/- 0.69 0.001% * 0.0810% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB2 LYS+ 111 24.01 +/- 0.76 0.000% * 0.2281% (0.78 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 GLN 30 15.31 +/- 1.22 0.004% * 0.0116% (0.04 0.02 0.02) = 0.000% QB ALA 88 - HB2 LYS+ 111 19.78 +/- 0.68 0.001% * 0.0479% (0.16 0.02 0.02) = 0.000% HG LEU 98 - HB2 LYS+ 111 20.24 +/- 0.79 0.001% * 0.0479% (0.16 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 LYS+ 111 28.07 +/- 0.46 0.000% * 0.2857% (0.98 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 GLN 30 17.55 +/- 0.84 0.001% * 0.0159% (0.05 0.02 0.02) = 0.000% QB ALA 124 - HG3 GLN 30 17.18 +/- 1.20 0.002% * 0.0066% (0.02 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB2 LYS+ 111 29.45 +/- 0.81 0.000% * 0.1768% (0.61 0.02 0.02) = 0.000% QB ALA 88 - HG3 GLN 30 17.99 +/- 0.95 0.001% * 0.0039% (0.01 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG3 GLN 30 30.00 +/- 1.31 0.000% * 0.0238% (0.08 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 1380 (1.22, 2.02, 33.52 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 7.29, residual support = 309.4: * O T HG3 LYS+ 111 - HB2 LYS+ 111 3.01 +/- 0.02 99.707% * 99.6390% (1.00 7.29 309.39) = 100.000% kept HB3 LEU 71 - HG3 GLN 30 8.20 +/- 0.69 0.289% * 0.0037% (0.01 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LYS+ 111 19.90 +/- 0.81 0.001% * 0.2681% (0.98 0.02 0.02) = 0.000% HG12 ILE 89 - HG3 GLN 30 18.22 +/- 1.14 0.002% * 0.0219% (0.08 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 LYS+ 111 25.64 +/- 0.49 0.000% * 0.0450% (0.16 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HG3 GLN 30 29.23 +/- 1.31 0.000% * 0.0224% (0.08 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1381 (1.69, 2.02, 33.52 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 6.7, residual support = 309.4: * O T HD2 LYS+ 111 - HB2 LYS+ 111 2.42 +/- 0.57 99.002% * 98.5158% (1.00 6.70 309.39) = 100.000% kept HB2 LEU 73 - HG3 GLN 30 5.74 +/- 0.89 0.960% * 0.0188% (0.06 0.02 2.79) = 0.000% HG3 PRO 93 - HB2 LYS+ 111 13.98 +/- 0.69 0.005% * 0.2134% (0.73 0.02 0.02) = 0.000% HB3 MET 92 - HB2 LYS+ 111 15.12 +/- 1.61 0.004% * 0.2809% (0.96 0.02 0.02) = 0.000% QD LYS+ 106 - HB2 LYS+ 111 13.22 +/- 1.39 0.007% * 0.1430% (0.49 0.02 0.02) = 0.000% HB2 LEU 123 - HB2 LYS+ 111 17.30 +/- 0.49 0.002% * 0.2300% (0.78 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 GLN 30 12.48 +/- 0.99 0.011% * 0.0103% (0.04 0.02 0.02) = 0.000% QD LYS+ 99 - HB2 LYS+ 111 20.26 +/- 0.92 0.001% * 0.1262% (0.43 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 GLN 30 14.53 +/- 1.59 0.007% * 0.0103% (0.04 0.02 0.02) = 0.000% HB2 LEU 73 - HB2 LYS+ 111 23.65 +/- 0.48 0.000% * 0.2300% (0.78 0.02 0.02) = 0.000% T QD LYS+ 102 - HB2 LYS+ 111 23.00 +/- 1.21 0.000% * 0.1262% (0.43 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 GLN 30 20.53 +/- 0.99 0.001% * 0.0188% (0.06 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 GLN 30 19.33 +/- 1.13 0.001% * 0.0117% (0.04 0.02 0.02) = 0.000% HB3 MET 92 - HG3 GLN 30 23.67 +/- 1.89 0.000% * 0.0230% (0.08 0.02 0.02) = 0.000% T HG3 PRO 93 - HG3 GLN 30 23.70 +/- 1.31 0.000% * 0.0174% (0.06 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 GLN 30 29.95 +/- 1.75 0.000% * 0.0240% (0.08 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.01 A, kept. Peak 1382 (1.64, 2.02, 33.52 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.7, residual support = 309.4: * O T HD3 LYS+ 111 - HB2 LYS+ 111 2.94 +/- 0.32 98.094% * 98.9455% (1.00 6.70 309.39) = 99.999% kept T QD LYS+ 33 - HG3 GLN 30 5.96 +/- 0.79 1.818% * 0.0189% (0.06 0.02 0.17) = 0.000% QB ALA 57 - HB2 LYS+ 111 10.36 +/- 0.21 0.060% * 0.2937% (1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HB2 LYS+ 111 18.64 +/- 0.56 0.002% * 0.2310% (0.78 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 GLN 30 12.84 +/- 0.99 0.020% * 0.0161% (0.05 0.02 0.02) = 0.000% HD2 LYS+ 74 - HB2 LYS+ 111 19.40 +/- 1.44 0.001% * 0.1969% (0.67 0.02 0.02) = 0.000% QB ALA 57 - HG3 GLN 30 16.41 +/- 0.90 0.004% * 0.0240% (0.08 0.02 0.02) = 0.000% T QD LYS+ 33 - HB2 LYS+ 111 28.93 +/- 0.86 0.000% * 0.2310% (0.78 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 GLN 30 20.23 +/- 1.02 0.001% * 0.0189% (0.06 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 GLN 30 30.80 +/- 1.29 0.000% * 0.0241% (0.08 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 1383 (3.06, 2.02, 33.52 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.06, residual support = 309.4: * T QE LYS+ 111 - HB2 LYS+ 111 3.45 +/- 0.53 59.593% * 99.5603% (1.00 6.06 309.39) = 99.995% kept HB2 CYS 21 - HG3 GLN 30 3.97 +/- 0.89 40.393% * 0.0075% (0.02 0.02 0.02) = 0.005% HB2 PHE 45 - HB2 LYS+ 111 15.40 +/- 0.68 0.009% * 0.2902% (0.88 0.02 0.02) = 0.000% HB2 PHE 45 - HG3 GLN 30 17.44 +/- 1.10 0.004% * 0.0237% (0.07 0.02 0.02) = 0.000% HB2 CYS 21 - HB2 LYS+ 111 26.17 +/- 0.87 0.000% * 0.0914% (0.28 0.02 0.02) = 0.000% T QE LYS+ 111 - HG3 GLN 30 26.65 +/- 1.11 0.000% * 0.0269% (0.08 0.02 0.02) = 0.000% Distance limit 5.26 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 = 6.31, residual support = 309.4: * O T HA LYS+ 111 - HG2 LYS+ 111 3.55 +/- 0.08 99.933% * 99.8813% (1.00 6.31 309.39) = 100.000% kept HA PRO 52 - HG2 LYS+ 111 12.37 +/- 1.32 0.067% * 0.1187% (0.38 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 1385 (2.02, 1.33, 24.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.75, residual support = 309.4: * O T HB2 LYS+ 111 - HG2 LYS+ 111 2.71 +/- 0.06 97.769% * 98.7878% (1.00 6.75 309.39) = 99.998% kept QB GLU- 114 - HG2 LYS+ 111 5.20 +/- 0.44 2.230% * 0.0814% (0.28 0.02 0.20) = 0.002% HB2 GLN 17 - HG2 LYS+ 111 24.83 +/- 0.99 0.000% * 0.2868% (0.98 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 LYS+ 111 24.80 +/- 0.63 0.000% * 0.2125% (0.73 0.02 0.02) = 0.000% QB GLU- 15 - HG2 LYS+ 111 26.65 +/- 0.71 0.000% * 0.2868% (0.98 0.02 0.02) = 0.000% HB3 GLU- 25 - HG2 LYS+ 111 33.37 +/- 0.64 0.000% * 0.2290% (0.78 0.02 0.02) = 0.000% HB ILE 19 - HG2 LYS+ 111 26.87 +/- 0.63 0.000% * 0.0579% (0.20 0.02 0.02) = 0.000% T HG3 GLN 30 - HG2 LYS+ 111 30.00 +/- 1.31 0.000% * 0.0579% (0.20 0.02 0.02) = 0.000% Distance limit 3.53 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): 3 chemical-shift based assignments, quality = 1.0, support = 6.44, residual support = 309.4: * O T HG3 LYS+ 111 - HG2 LYS+ 111 1.75 +/- 0.00 100.000% * 99.6458% (1.00 6.44 309.39) = 100.000% kept HG12 ILE 89 - HG2 LYS+ 111 20.48 +/- 0.98 0.000% * 0.3033% (0.98 0.02 0.02) = 0.000% HB3 LEU 71 - HG2 LYS+ 111 27.71 +/- 0.57 0.000% * 0.0509% (0.16 0.02 0.02) = 0.000% Distance limit 2.44 A violated in 0 structures by 0.00 A, kept. Peak 1388 (1.69, 1.33, 24.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 309.4: * O T HD2 LYS+ 111 - HG2 LYS+ 111 2.78 +/- 0.23 99.977% * 98.4867% (1.00 5.98 309.39) = 100.000% kept HB3 MET 92 - HG2 LYS+ 111 15.00 +/- 1.71 0.006% * 0.3149% (0.96 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 111 13.92 +/- 0.89 0.007% * 0.2392% (0.73 0.02 0.02) = 0.000% T QD LYS+ 106 - HG2 LYS+ 111 14.07 +/- 1.41 0.008% * 0.1604% (0.49 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 111 19.49 +/- 0.71 0.001% * 0.2579% (0.78 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 111 22.03 +/- 0.79 0.000% * 0.1415% (0.43 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 111 25.38 +/- 0.58 0.000% * 0.2579% (0.78 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 111 24.12 +/- 1.22 0.000% * 0.1415% (0.43 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 1389 (1.64, 1.33, 24.92 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 309.4: * O T HD3 LYS+ 111 - HG2 LYS+ 111 2.36 +/- 0.19 99.990% * 98.9320% (1.00 5.98 309.39) = 100.000% kept QB ALA 57 - HG2 LYS+ 111 11.23 +/- 0.26 0.009% * 0.3293% (1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG2 LYS+ 111 20.85 +/- 0.71 0.000% * 0.2590% (0.78 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG2 LYS+ 111 20.83 +/- 1.41 0.000% * 0.2207% (0.67 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 LYS+ 111 30.61 +/- 0.73 0.000% * 0.2590% (0.78 0.02 0.02) = 0.000% Distance limit 2.96 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 = 5.31, residual support = 309.4: * O T QE LYS+ 111 - HG2 LYS+ 111 3.06 +/- 0.09 99.995% * 99.5651% (1.00 5.31 309.39) = 100.000% kept HB2 PHE 45 - HG2 LYS+ 111 16.19 +/- 0.77 0.005% * 0.3307% (0.88 0.02 0.02) = 0.000% HB2 CYS 21 - HG2 LYS+ 111 27.86 +/- 0.82 0.000% * 0.1042% (0.28 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 1391 (4.53, 1.22, 24.92 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 309.4: * O T HA LYS+ 111 - HG3 LYS+ 111 2.34 +/- 0.14 99.986% * 99.8975% (1.00 7.31 309.39) = 100.000% kept HA PRO 52 - HG3 LYS+ 111 10.74 +/- 1.36 0.014% * 0.1025% (0.38 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 1392 (2.02, 1.22, 24.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 7.29, residual support = 309.4: * O T HB2 LYS+ 111 - HG3 LYS+ 111 3.01 +/- 0.02 97.776% * 98.8756% (1.00 7.29 309.39) = 99.998% kept QB GLU- 114 - HG3 LYS+ 111 5.76 +/- 0.44 2.223% * 0.0755% (0.28 0.02 0.20) = 0.002% HB2 GLN 17 - HG3 LYS+ 111 23.75 +/- 1.09 0.000% * 0.2660% (0.98 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 LYS+ 111 24.65 +/- 0.71 0.000% * 0.1971% (0.73 0.02 0.02) = 0.000% QB GLU- 15 - HG3 LYS+ 111 25.95 +/- 0.75 0.000% * 0.2660% (0.98 0.02 0.02) = 0.000% HB3 GLU- 25 - HG3 LYS+ 111 32.31 +/- 0.65 0.000% * 0.2124% (0.78 0.02 0.02) = 0.000% HB ILE 19 - HG3 LYS+ 111 25.83 +/- 0.70 0.000% * 0.0537% (0.20 0.02 0.02) = 0.000% T HG3 GLN 30 - HG3 LYS+ 111 29.23 +/- 1.31 0.000% * 0.0537% (0.20 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 1393 (1.33, 1.22, 24.92 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.44, residual support = 309.4: * O T HG2 LYS+ 111 - HG3 LYS+ 111 1.75 +/- 0.00 99.999% * 98.4817% (1.00 6.44 309.39) = 100.000% kept HB3 ASP- 44 - HG3 LYS+ 111 14.28 +/- 0.64 0.000% * 0.1488% (0.49 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 111 15.22 +/- 0.60 0.000% * 0.2040% (0.67 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 111 22.78 +/- 0.78 0.000% * 0.2554% (0.84 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 111 21.13 +/- 0.71 0.000% * 0.0850% (0.28 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 111 19.77 +/- 0.84 0.000% * 0.0503% (0.16 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG3 LYS+ 111 25.89 +/- 0.62 0.000% * 0.2393% (0.78 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 111 21.48 +/- 0.83 0.000% * 0.0503% (0.16 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 111 29.08 +/- 0.49 0.000% * 0.2997% (0.98 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG3 LYS+ 111 31.34 +/- 0.75 0.000% * 0.1855% (0.61 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): 1 diagonal assignment: * HG3 LYS+ 111 - HG3 LYS+ 111 (1.00) kept Peak 1395 (1.69, 1.22, 24.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 309.4: * O T HD2 LYS+ 111 - HG3 LYS+ 111 2.81 +/- 0.16 99.969% * 98.3401% (1.00 5.44 309.39) = 100.000% kept HG3 PRO 93 - HG3 LYS+ 111 12.69 +/- 0.87 0.014% * 0.2624% (0.73 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 111 14.21 +/- 1.71 0.008% * 0.3455% (0.96 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 111 14.39 +/- 1.19 0.007% * 0.1759% (0.49 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 111 19.64 +/- 0.79 0.001% * 0.2828% (0.78 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 111 22.02 +/- 0.73 0.000% * 0.1552% (0.43 0.02 0.02) = 0.000% HB2 LEU 73 - HG3 LYS+ 111 24.47 +/- 0.58 0.000% * 0.2828% (0.78 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 111 24.15 +/- 1.12 0.000% * 0.1552% (0.43 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 1396 (1.64, 1.22, 24.92 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 309.4: * O T HD3 LYS+ 111 - HG3 LYS+ 111 2.92 +/- 0.04 99.936% * 98.8279% (1.00 5.44 309.39) = 100.000% kept QB ALA 57 - HG3 LYS+ 111 10.01 +/- 0.26 0.062% * 0.3614% (1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 111 19.58 +/- 1.38 0.001% * 0.2422% (0.67 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 111 20.94 +/- 0.79 0.001% * 0.2842% (0.78 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 111 30.09 +/- 0.75 0.000% * 0.2842% (0.78 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 1397 (3.06, 1.22, 24.92 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 309.4: * O T QE LYS+ 111 - HG3 LYS+ 111 2.09 +/- 0.19 99.999% * 99.5753% (1.00 5.44 309.39) = 100.000% kept HB2 PHE 45 - HG3 LYS+ 111 15.30 +/- 0.67 0.001% * 0.3229% (0.88 0.02 0.02) = 0.000% HB2 CYS 21 - HG3 LYS+ 111 26.93 +/- 0.77 0.000% * 0.1017% (0.28 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1398 (4.53, 1.69, 29.56 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 309.4: * T HA LYS+ 111 - HD2 LYS+ 111 3.26 +/- 0.40 99.928% * 99.8093% (1.00 6.28 309.39) = 100.000% kept HA PRO 52 - HD2 LYS+ 111 12.14 +/- 1.33 0.070% * 0.1193% (0.38 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 102 23.41 +/- 1.06 0.001% * 0.0520% (0.16 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 102 26.07 +/- 1.91 0.001% * 0.0195% (0.06 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 1399 (2.02, 1.69, 29.56 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 6.7, residual support = 309.4: * O T HB2 LYS+ 111 - HD2 LYS+ 111 2.42 +/- 0.57 99.101% * 98.5351% (1.00 6.70 309.39) = 99.999% kept QB GLU- 114 - HD2 LYS+ 111 5.71 +/- 0.87 0.884% * 0.0817% (0.28 0.02 0.20) = 0.001% T HG3 GLN 30 - QD LYS+ 102 14.53 +/- 1.59 0.007% * 0.0095% (0.03 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 102 18.72 +/- 1.48 0.002% * 0.0376% (0.13 0.02 0.02) = 0.000% HB2 GLN 17 - HD2 LYS+ 111 24.11 +/- 1.10 0.000% * 0.2881% (0.98 0.02 0.02) = 0.000% HB3 PRO 68 - HD2 LYS+ 111 24.29 +/- 0.90 0.000% * 0.2134% (0.73 0.02 0.02) = 0.000% QB GLU- 15 - HD2 LYS+ 111 26.07 +/- 0.79 0.000% * 0.2881% (0.98 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 102 20.75 +/- 1.38 0.001% * 0.0471% (0.16 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 102 21.05 +/- 1.14 0.001% * 0.0349% (0.12 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 102 17.64 +/- 0.95 0.002% * 0.0134% (0.05 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 102 23.15 +/- 1.17 0.000% * 0.0471% (0.16 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 102 23.00 +/- 1.21 0.000% * 0.0481% (0.16 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 102 19.84 +/- 1.17 0.001% * 0.0095% (0.03 0.02 0.02) = 0.000% HB3 GLU- 25 - HD2 LYS+ 111 33.40 +/- 1.13 0.000% * 0.2301% (0.78 0.02 0.02) = 0.000% HB ILE 19 - HD2 LYS+ 111 26.44 +/- 0.83 0.000% * 0.0582% (0.20 0.02 0.02) = 0.000% T HG3 GLN 30 - HD2 LYS+ 111 29.95 +/- 1.75 0.000% * 0.0582% (0.20 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.03 A, kept. Peak 1400 (1.33, 1.69, 29.56 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 309.4: * O T HG2 LYS+ 111 - HD2 LYS+ 111 2.78 +/- 0.23 98.055% * 98.0516% (1.00 5.98 309.39) = 100.000% kept HG LEU 98 - QD LYS+ 102 6.99 +/- 1.49 1.638% * 0.0088% (0.03 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 102 9.44 +/- 1.53 0.092% * 0.0526% (0.16 0.02 0.02) = 0.000% T HG2 LYS+ 99 - QD LYS+ 102 9.22 +/- 0.95 0.087% * 0.0420% (0.13 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 102 11.23 +/- 1.67 0.035% * 0.0325% (0.10 0.02 0.02) = 0.000% HB2 LEU 63 - HD2 LYS+ 111 15.30 +/- 0.72 0.004% * 0.2188% (0.67 0.02 0.02) = 0.000% HB3 ASP- 44 - HD2 LYS+ 111 15.23 +/- 1.12 0.005% * 0.1596% (0.49 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 102 10.07 +/- 1.36 0.069% * 0.0088% (0.03 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 102 15.52 +/- 1.61 0.004% * 0.0448% (0.14 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 102 16.04 +/- 1.37 0.003% * 0.0261% (0.08 0.02 0.02) = 0.000% HB3 LEU 80 - HD2 LYS+ 111 24.02 +/- 1.18 0.000% * 0.2740% (0.84 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 102 15.07 +/- 1.23 0.004% * 0.0149% (0.05 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 111 20.82 +/- 0.94 0.001% * 0.0912% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 99 - HD2 LYS+ 111 26.13 +/- 1.10 0.000% * 0.2567% (0.78 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 102 19.00 +/- 0.96 0.001% * 0.0358% (0.11 0.02 0.02) = 0.000% QB ALA 88 - HD2 LYS+ 111 20.84 +/- 1.31 0.001% * 0.0539% (0.16 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 111 22.19 +/- 1.16 0.000% * 0.0539% (0.16 0.02 0.02) = 0.000% HB2 LEU 31 - HD2 LYS+ 111 29.90 +/- 1.01 0.000% * 0.3215% (0.98 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 102 24.12 +/- 1.22 0.000% * 0.0536% (0.16 0.02 0.02) = 0.000% HG2 LYS+ 38 - HD2 LYS+ 111 31.55 +/- 1.03 0.000% * 0.1989% (0.61 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.05 A, kept. Peak 1401 (1.22, 1.69, 29.56 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 309.4: * O T HG3 LYS+ 111 - HD2 LYS+ 111 2.81 +/- 0.16 99.962% * 99.4535% (1.00 5.44 309.39) = 100.000% kept HG12 ILE 89 - QD LYS+ 102 11.66 +/- 1.68 0.034% * 0.0586% (0.16 0.02 0.02) = 0.000% HG12 ILE 89 - HD2 LYS+ 111 21.26 +/- 1.53 0.001% * 0.3582% (0.98 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 102 16.23 +/- 1.30 0.003% * 0.0098% (0.03 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 102 24.15 +/- 1.12 0.000% * 0.0597% (0.16 0.02 0.02) = 0.000% HB3 LEU 71 - HD2 LYS+ 111 27.44 +/- 0.85 0.000% * 0.0601% (0.16 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 1402 (1.69, 1.69, 29.56 ppm): 2 diagonal assignments: * HD2 LYS+ 111 - HD2 LYS+ 111 (1.00) kept QD LYS+ 102 - QD LYS+ 102 (0.07) kept Peak 1403 (1.64, 1.69, 29.56 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 309.4: * O T HD3 LYS+ 111 - HD2 LYS+ 111 1.75 +/- 0.00 99.997% * 98.4568% (1.00 5.00 309.39) = 100.000% kept QB ALA 57 - HD2 LYS+ 111 10.98 +/- 0.52 0.002% * 0.3919% (1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - QD LYS+ 102 13.81 +/- 1.07 0.000% * 0.0504% (0.13 0.02 0.02) = 0.000% T HB3 LEU 123 - HD2 LYS+ 111 20.52 +/- 0.71 0.000% * 0.3083% (0.78 0.02 0.02) = 0.000% HD2 LYS+ 74 - HD2 LYS+ 111 20.54 +/- 1.56 0.000% * 0.2627% (0.67 0.02 0.02) = 0.000% QB ALA 57 - QD LYS+ 102 17.37 +/- 1.18 0.000% * 0.0641% (0.16 0.02 0.02) = 0.000% T HB3 LEU 123 - QD LYS+ 102 18.68 +/- 0.95 0.000% * 0.0504% (0.13 0.02 0.02) = 0.000% HD2 LYS+ 74 - QD LYS+ 102 19.00 +/- 1.46 0.000% * 0.0429% (0.11 0.02 0.02) = 0.000% T QD LYS+ 33 - HD2 LYS+ 111 30.58 +/- 1.09 0.000% * 0.3083% (0.78 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QD LYS+ 102 25.15 +/- 1.40 0.000% * 0.0644% (0.16 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1404 (3.06, 1.69, 29.56 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 309.4: * O T QE LYS+ 111 - HD2 LYS+ 111 2.31 +/- 0.12 99.996% * 99.3981% (1.00 5.00 309.39) = 100.000% kept HB2 PHE 45 - HD2 LYS+ 111 16.63 +/- 1.29 0.001% * 0.3509% (0.88 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 102 15.03 +/- 1.55 0.002% * 0.0574% (0.14 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 102 15.97 +/- 1.29 0.001% * 0.0181% (0.05 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 102 22.58 +/- 1.25 0.000% * 0.0650% (0.16 0.02 0.02) = 0.000% HB2 CYS 21 - HD2 LYS+ 111 27.73 +/- 1.31 0.000% * 0.1105% (0.28 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 1405 (4.53, 1.64, 29.56 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 309.4: * T HA LYS+ 111 - HD3 LYS+ 111 3.96 +/- 0.59 99.837% * 99.5402% (1.00 6.28 309.39) = 100.000% kept HA PRO 52 - HD3 LYS+ 111 12.72 +/- 1.38 0.161% * 0.1189% (0.38 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 33 28.53 +/- 0.78 0.001% * 0.2479% (0.78 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 33 29.45 +/- 0.73 0.001% * 0.0930% (0.29 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 1406 (2.02, 1.64, 29.56 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 6.7, residual support = 309.4: * O T HB2 LYS+ 111 - HD3 LYS+ 111 2.94 +/- 0.32 96.309% * 97.6223% (1.00 6.70 309.39) = 99.997% kept QB GLU- 114 - HD3 LYS+ 111 5.97 +/- 0.55 1.789% * 0.0810% (0.28 0.02 0.20) = 0.002% T HG3 GLN 30 - QD LYS+ 33 5.96 +/- 0.79 1.781% * 0.0451% (0.15 0.02 0.17) = 0.001% QB GLU- 15 - QD LYS+ 33 11.70 +/- 2.03 0.053% * 0.2232% (0.77 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 33 12.43 +/- 0.96 0.022% * 0.1783% (0.61 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 33 11.57 +/- 1.17 0.036% * 0.0451% (0.15 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 33 16.02 +/- 1.50 0.005% * 0.2232% (0.77 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 33 17.43 +/- 1.65 0.003% * 0.1654% (0.57 0.02 0.02) = 0.000% HB2 GLN 17 - HD3 LYS+ 111 25.05 +/- 1.34 0.000% * 0.2854% (0.98 0.02 0.02) = 0.000% HB3 PRO 68 - HD3 LYS+ 111 24.97 +/- 1.07 0.000% * 0.2115% (0.73 0.02 0.02) = 0.000% QB GLU- 15 - HD3 LYS+ 111 26.86 +/- 1.06 0.000% * 0.2854% (0.98 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 33 28.93 +/- 0.86 0.000% * 0.2277% (0.78 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 33 23.82 +/- 0.63 0.000% * 0.0633% (0.22 0.02 0.02) = 0.000% HB3 GLU- 25 - HD3 LYS+ 111 34.25 +/- 0.97 0.000% * 0.2279% (0.78 0.02 0.02) = 0.000% HB ILE 19 - HD3 LYS+ 111 27.37 +/- 0.87 0.000% * 0.0576% (0.20 0.02 0.02) = 0.000% T HG3 GLN 30 - HD3 LYS+ 111 30.80 +/- 1.29 0.000% * 0.0576% (0.20 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 1407 (1.33, 1.64, 29.56 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 309.4: * O T HG2 LYS+ 111 - HD3 LYS+ 111 2.36 +/- 0.19 99.854% * 96.8790% (1.00 5.98 309.39) = 100.000% kept HB2 LEU 31 - QD LYS+ 33 8.10 +/- 1.09 0.104% * 0.2484% (0.77 0.02 0.47) = 0.000% HG2 LYS+ 38 - QD LYS+ 33 9.90 +/- 0.45 0.020% * 0.1537% (0.47 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD LYS+ 33 11.56 +/- 0.97 0.010% * 0.1984% (0.61 0.02 0.02) = 0.000% HB2 LEU 63 - HD3 LYS+ 111 16.14 +/- 0.82 0.001% * 0.2161% (0.67 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 33 16.11 +/- 0.52 0.001% * 0.2117% (0.65 0.02 0.02) = 0.000% HB3 ASP- 44 - HD3 LYS+ 111 16.09 +/- 1.03 0.001% * 0.1577% (0.49 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 33 14.83 +/- 1.65 0.003% * 0.0705% (0.22 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 33 13.58 +/- 0.85 0.003% * 0.0417% (0.13 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 33 18.67 +/- 1.22 0.001% * 0.1690% (0.52 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 33 18.27 +/- 0.91 0.001% * 0.1234% (0.38 0.02 0.02) = 0.000% HB3 LEU 80 - HD3 LYS+ 111 24.80 +/- 0.87 0.000% * 0.2707% (0.84 0.02 0.02) = 0.000% QB ALA 124 - HD3 LYS+ 111 21.26 +/- 0.74 0.000% * 0.0901% (0.28 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 33 19.09 +/- 0.76 0.000% * 0.0417% (0.13 0.02 0.02) = 0.000% HG2 LYS+ 99 - HD3 LYS+ 111 26.74 +/- 0.94 0.000% * 0.2536% (0.78 0.02 0.02) = 0.000% QB ALA 88 - HD3 LYS+ 111 21.14 +/- 1.06 0.000% * 0.0533% (0.16 0.02 0.02) = 0.000% HG LEU 98 - HD3 LYS+ 111 22.82 +/- 1.03 0.000% * 0.0533% (0.16 0.02 0.02) = 0.000% HB2 LEU 31 - HD3 LYS+ 111 30.63 +/- 0.77 0.000% * 0.3176% (0.98 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 33 30.61 +/- 0.73 0.000% * 0.2534% (0.78 0.02 0.02) = 0.000% HG2 LYS+ 38 - HD3 LYS+ 111 32.17 +/- 1.06 0.000% * 0.1966% (0.61 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.01 A, kept. Peak 1408 (1.22, 1.64, 29.56 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 309.4: * O T HG3 LYS+ 111 - HD3 LYS+ 111 2.92 +/- 0.04 99.355% * 98.9736% (1.00 5.44 309.39) = 100.000% kept HB3 LEU 71 - QD LYS+ 33 7.84 +/- 1.68 0.643% * 0.0468% (0.13 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 33 20.45 +/- 0.94 0.001% * 0.2788% (0.77 0.02 0.02) = 0.000% HG12 ILE 89 - HD3 LYS+ 111 21.76 +/- 1.22 0.001% * 0.3565% (0.98 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 33 30.09 +/- 0.75 0.000% * 0.2844% (0.78 0.02 0.02) = 0.000% HB3 LEU 71 - HD3 LYS+ 111 28.28 +/- 0.80 0.000% * 0.0598% (0.16 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 1409 (1.69, 1.64, 29.56 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 309.4: * O T HD2 LYS+ 111 - HD3 LYS+ 111 1.75 +/- 0.00 99.993% * 96.5371% (1.00 5.00 309.39) = 100.000% kept HB2 LEU 73 - QD LYS+ 33 9.99 +/- 0.85 0.003% * 0.2364% (0.61 0.02 0.02) = 0.000% QD LYS+ 99 - QD LYS+ 33 11.11 +/- 1.10 0.002% * 0.1297% (0.34 0.02 0.02) = 0.000% HB3 MET 92 - HD3 LYS+ 111 16.17 +/- 1.95 0.000% * 0.3692% (0.96 0.02 0.02) = 0.000% HG3 PRO 93 - HD3 LYS+ 111 14.88 +/- 1.05 0.000% * 0.2804% (0.73 0.02 0.02) = 0.000% T QD LYS+ 102 - QD LYS+ 33 13.81 +/- 1.07 0.000% * 0.1297% (0.34 0.02 0.02) = 0.000% QD LYS+ 106 - HD3 LYS+ 111 15.17 +/- 1.53 0.000% * 0.1880% (0.49 0.02 0.02) = 0.000% T HB2 LEU 123 - HD3 LYS+ 111 19.78 +/- 0.47 0.000% * 0.3022% (0.78 0.02 0.02) = 0.000% T HB2 LEU 123 - QD LYS+ 33 19.29 +/- 1.29 0.000% * 0.2364% (0.61 0.02 0.02) = 0.000% QD LYS+ 106 - QD LYS+ 33 19.72 +/- 0.49 0.000% * 0.1470% (0.38 0.02 0.02) = 0.000% QD LYS+ 99 - HD3 LYS+ 111 22.70 +/- 1.05 0.000% * 0.1659% (0.43 0.02 0.02) = 0.000% HB3 MET 92 - QD LYS+ 33 25.92 +/- 1.10 0.000% * 0.2887% (0.75 0.02 0.02) = 0.000% HB2 LEU 73 - HD3 LYS+ 111 26.11 +/- 0.75 0.000% * 0.3022% (0.78 0.02 0.02) = 0.000% T QD LYS+ 102 - HD3 LYS+ 111 25.15 +/- 1.40 0.000% * 0.1659% (0.43 0.02 0.02) = 0.000% HG3 PRO 93 - QD LYS+ 33 26.24 +/- 0.85 0.000% * 0.2193% (0.57 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QD LYS+ 33 30.58 +/- 1.09 0.000% * 0.3020% (0.78 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1410 (1.64, 1.64, 29.56 ppm): 2 diagonal assignments: * HD3 LYS+ 111 - HD3 LYS+ 111 (1.00) kept QD LYS+ 33 - QD LYS+ 33 (0.61) kept Peak 1411 (3.06, 1.64, 29.56 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 309.4: * O T QE LYS+ 111 - HD3 LYS+ 111 2.48 +/- 0.12 99.939% * 98.8728% (1.00 5.00 309.39) = 100.000% kept HB2 CYS 21 - QD LYS+ 33 8.81 +/- 0.77 0.060% * 0.0860% (0.22 0.02 0.02) = 0.000% HB2 PHE 45 - HD3 LYS+ 111 17.30 +/- 0.93 0.001% * 0.3490% (0.88 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 33 20.42 +/- 0.36 0.000% * 0.2730% (0.69 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 33 27.39 +/- 0.88 0.000% * 0.3093% (0.78 0.02 0.02) = 0.000% HB2 CYS 21 - HD3 LYS+ 111 28.61 +/- 0.87 0.000% * 0.1100% (0.28 0.02 0.02) = 0.000% Distance limit 3.33 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 = 309.4: * T HA LYS+ 111 - QE LYS+ 111 2.65 +/- 0.42 99.826% * 99.8667% (1.00 5.62 309.39) = 100.000% kept HA PRO 52 - QE LYS+ 111 9.26 +/- 1.43 0.174% * 0.1333% (0.38 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 1413 (2.02, 3.06, 42.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.06, residual support = 309.4: * T HB2 LYS+ 111 - QE LYS+ 111 3.45 +/- 0.53 96.330% * 98.6501% (1.00 6.06 309.39) = 99.996% kept QB GLU- 114 - QE LYS+ 111 6.20 +/- 0.67 3.663% * 0.0906% (0.28 0.02 0.20) = 0.003% HB2 GLN 17 - QE LYS+ 111 21.13 +/- 1.16 0.002% * 0.3194% (0.98 0.02 0.02) = 0.000% QB GLU- 15 - QE LYS+ 111 23.23 +/- 0.83 0.001% * 0.3194% (0.98 0.02 0.02) = 0.000% HB3 PRO 68 - QE LYS+ 111 22.28 +/- 1.15 0.002% * 0.2366% (0.73 0.02 0.02) = 0.000% HB ILE 19 - QE LYS+ 111 23.26 +/- 0.65 0.001% * 0.0645% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - QE LYS+ 111 29.31 +/- 0.84 0.000% * 0.2550% (0.78 0.02 0.02) = 0.000% T HG3 GLN 30 - QE LYS+ 111 26.65 +/- 1.11 0.001% * 0.0645% (0.20 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1414 (1.33, 3.06, 42.92 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 309.4: * O T HG2 LYS+ 111 - QE LYS+ 111 3.06 +/- 0.09 99.964% * 98.1654% (1.00 5.31 309.39) = 100.000% kept HB2 LEU 63 - QE LYS+ 111 13.83 +/- 0.70 0.013% * 0.2464% (0.67 0.02 0.02) = 0.000% HB3 ASP- 44 - QE LYS+ 111 13.32 +/- 0.78 0.016% * 0.1798% (0.49 0.02 0.02) = 0.000% HB3 LEU 80 - QE LYS+ 111 20.90 +/- 0.79 0.001% * 0.3086% (0.84 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 111 19.34 +/- 0.73 0.002% * 0.1027% (0.28 0.02 0.02) = 0.000% QB ALA 88 - QE LYS+ 111 18.54 +/- 0.98 0.002% * 0.0608% (0.16 0.02 0.02) = 0.000% HG2 LYS+ 99 - QE LYS+ 111 24.00 +/- 0.71 0.000% * 0.2892% (0.78 0.02 0.02) = 0.000% HB2 LEU 31 - QE LYS+ 111 26.77 +/- 0.62 0.000% * 0.3622% (0.98 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 111 20.14 +/- 0.92 0.001% * 0.0608% (0.16 0.02 0.02) = 0.000% HG2 LYS+ 38 - QE LYS+ 111 28.82 +/- 0.86 0.000% * 0.2241% (0.61 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1415 (1.22, 3.06, 42.92 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 309.4: * O T HG3 LYS+ 111 - QE LYS+ 111 2.09 +/- 0.19 100.000% * 99.5811% (1.00 5.44 309.39) = 100.000% kept HG12 ILE 89 - QE LYS+ 111 18.84 +/- 1.13 0.000% * 0.3587% (0.98 0.02 0.02) = 0.000% HB3 LEU 71 - QE LYS+ 111 24.66 +/- 0.60 0.000% * 0.0602% (0.16 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1416 (1.69, 3.06, 42.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 309.4: * O T HD2 LYS+ 111 - QE LYS+ 111 2.31 +/- 0.12 99.985% * 98.1958% (1.00 5.00 309.39) = 100.000% kept HG3 PRO 93 - QE LYS+ 111 11.76 +/- 1.16 0.007% * 0.2852% (0.73 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 111 13.44 +/- 1.84 0.005% * 0.3755% (0.96 0.02 0.02) = 0.000% QD LYS+ 106 - QE LYS+ 111 14.03 +/- 1.03 0.002% * 0.1912% (0.49 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 111 18.03 +/- 0.90 0.001% * 0.3074% (0.78 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 111 22.30 +/- 0.48 0.000% * 0.3074% (0.78 0.02 0.02) = 0.000% QD LYS+ 99 - QE LYS+ 111 20.41 +/- 0.76 0.000% * 0.1687% (0.43 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 111 22.58 +/- 1.25 0.000% * 0.1687% (0.43 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 1417 (1.64, 3.06, 42.92 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 309.4: * O T HD3 LYS+ 111 - QE LYS+ 111 2.48 +/- 0.12 99.954% * 98.7255% (1.00 5.00 309.39) = 100.000% kept QB ALA 57 - QE LYS+ 111 9.05 +/- 0.37 0.044% * 0.3929% (1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 111 17.72 +/- 1.22 0.001% * 0.2634% (0.67 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 111 19.15 +/- 0.98 0.000% * 0.3091% (0.78 0.02 0.02) = 0.000% T QD LYS+ 33 - QE LYS+ 111 27.39 +/- 0.88 0.000% * 0.3091% (0.78 0.02 0.02) = 0.000% Distance limit 2.99 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): 10 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 202.9: * O T HB2 LYS+ 112 - HA LYS+ 112 2.89 +/- 0.03 99.943% * 98.0270% (1.00 6.00 202.89) = 100.000% kept T HB VAL 42 - HA LYS+ 112 13.43 +/- 0.37 0.010% * 0.2884% (0.88 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA LYS+ 112 14.44 +/- 0.21 0.006% * 0.3124% (0.96 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA LYS+ 112 14.73 +/- 0.98 0.006% * 0.2884% (0.88 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 112 11.62 +/- 1.14 0.028% * 0.0647% (0.20 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 112 18.37 +/- 0.67 0.002% * 0.3124% (0.96 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 112 16.57 +/- 0.60 0.003% * 0.0537% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA LYS+ 112 23.97 +/- 0.64 0.000% * 0.3203% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA LYS+ 112 26.77 +/- 0.49 0.000% * 0.2558% (0.78 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 112 23.91 +/- 1.61 0.000% * 0.0770% (0.24 0.02 0.02) = 0.000% Distance limit 3.48 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 = 5.95, residual support = 202.9: * O T HG2 LYS+ 112 - HA LYS+ 112 2.71 +/- 0.67 99.867% * 99.6135% (1.00 5.95 202.89) = 100.000% kept QG1 VAL 42 - HA LYS+ 112 9.46 +/- 0.47 0.111% * 0.2235% (0.67 0.02 0.02) = 0.000% QB ALA 47 - HA LYS+ 112 12.24 +/- 0.49 0.022% * 0.1631% (0.49 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 1422 (1.05, 3.46, 61.33 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.63, residual support = 202.9: * O T HG3 LYS+ 112 - HA LYS+ 112 2.43 +/- 0.41 99.839% * 99.6918% (1.00 5.63 202.89) = 100.000% kept HG LEU 63 - HA LYS+ 112 7.93 +/- 0.55 0.160% * 0.1933% (0.55 0.02 0.02) = 0.000% QG2 VAL 24 - HA LYS+ 112 21.21 +/- 0.83 0.000% * 0.1149% (0.32 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 1423 (1.20, 3.46, 61.33 ppm): 4 chemical-shift based assignments, quality = 0.616, support = 5.83, residual support = 202.9: O T HB3 LYS+ 112 - HA LYS+ 112 2.82 +/- 0.03 89.431% * 39.2117% (0.55 5.98 202.89) = 84.647% kept * T HD2 LYS+ 112 - HA LYS+ 112 4.11 +/- 0.36 10.529% * 60.4070% (1.00 5.03 202.89) = 15.353% kept QG2 THR 94 - HA LYS+ 112 10.30 +/- 0.43 0.039% * 0.1458% (0.61 0.02 0.02) = 0.000% HB3 LEU 71 - HA LYS+ 112 21.03 +/- 0.41 0.001% * 0.2356% (0.98 0.02 0.02) = 0.000% Distance limit 3.29 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 = 202.9: * O T HA LYS+ 112 - HB2 LYS+ 112 2.89 +/- 0.03 99.663% * 99.0572% (1.00 6.00 202.89) = 99.999% kept HB2 HIS 122 - HB VAL 42 7.68 +/- 0.40 0.301% * 0.2033% (0.62 0.02 0.02) = 0.001% T HA LYS+ 112 - HB VAL 42 13.43 +/- 0.37 0.010% * 0.2597% (0.79 0.02 0.02) = 0.000% HB2 HIS 122 - HB2 LYS+ 112 14.95 +/- 0.70 0.005% * 0.2584% (0.78 0.02 0.02) = 0.000% HB THR 46 - HB VAL 42 13.40 +/- 0.97 0.011% * 0.0975% (0.30 0.02 0.02) = 0.000% HB THR 46 - HB2 LYS+ 112 13.92 +/- 0.62 0.008% * 0.1239% (0.38 0.02 0.02) = 0.000% Distance limit 3.87 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 (0.69) kept Peak 1426 (0.36, 1.37, 32.81 ppm): 6 chemical-shift based assignments, quality = 0.765, support = 5.41, residual support = 143.7: * O T HG2 LYS+ 112 - HB2 LYS+ 112 2.62 +/- 0.32 25.279% * 74.6853% (1.00 6.61 202.89) = 50.479% kept O T QG1 VAL 42 - HB VAL 42 2.12 +/- 0.01 74.714% * 24.7901% (0.52 4.18 83.46) = 49.521% kept T QG1 VAL 42 - HB2 LYS+ 112 11.26 +/- 0.60 0.004% * 0.1506% (0.67 0.02 0.02) = 0.000% T HG2 LYS+ 112 - HB VAL 42 13.47 +/- 1.13 0.001% * 0.1776% (0.79 0.02 0.02) = 0.000% T QB ALA 47 - HB2 LYS+ 112 13.04 +/- 0.57 0.001% * 0.1099% (0.49 0.02 0.02) = 0.000% T QB ALA 47 - HB VAL 42 14.97 +/- 0.21 0.001% * 0.0865% (0.38 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1427 (1.05, 1.37, 32.81 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.63, residual support = 202.9: * O T HG3 LYS+ 112 - HB2 LYS+ 112 2.69 +/- 0.24 99.775% * 99.1753% (1.00 5.63 202.89) = 100.000% kept HG LEU 63 - HB2 LYS+ 112 8.76 +/- 0.81 0.142% * 0.1923% (0.55 0.02 0.02) = 0.000% HG LEU 63 - HB VAL 42 9.77 +/- 0.81 0.063% * 0.1512% (0.43 0.02 0.02) = 0.000% T HG3 LYS+ 112 - HB VAL 42 13.44 +/- 0.44 0.008% * 0.2770% (0.79 0.02 0.02) = 0.000% QG2 VAL 24 - HB VAL 42 12.67 +/- 0.73 0.011% * 0.0899% (0.26 0.02 0.02) = 0.000% QG2 VAL 24 - HB2 LYS+ 112 22.94 +/- 0.84 0.000% * 0.1143% (0.32 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 1428 (1.20, 1.37, 32.81 ppm): 8 chemical-shift based assignments, quality = 0.546, support = 5.98, residual support = 202.9: O T HB3 LYS+ 112 - HB2 LYS+ 112 1.75 +/- 0.00 99.175% * 96.9974% (0.55 5.98 202.89) = 99.995% kept * O T HD2 LYS+ 112 - HB2 LYS+ 112 3.97 +/- 0.27 0.813% * 0.5945% (1.00 0.02 202.89) = 0.005% HB3 LEU 71 - HB VAL 42 8.69 +/- 0.52 0.007% * 0.4583% (0.77 0.02 0.02) = 0.000% QG2 THR 94 - HB VAL 42 10.14 +/- 0.20 0.003% * 0.2836% (0.48 0.02 0.02) = 0.000% T HD2 LYS+ 112 - HB VAL 42 12.48 +/- 0.51 0.001% * 0.4676% (0.79 0.02 0.02) = 0.000% QG2 THR 94 - HB2 LYS+ 112 12.44 +/- 0.40 0.001% * 0.3606% (0.61 0.02 0.02) = 0.000% T HB3 LYS+ 112 - HB VAL 42 15.02 +/- 0.40 0.000% * 0.2553% (0.43 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 LYS+ 112 22.59 +/- 0.73 0.000% * 0.5827% (0.98 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 2.58 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 = 5.95, residual support = 202.9: * O T HA LYS+ 112 - HG2 LYS+ 112 2.71 +/- 0.67 99.971% * 99.6120% (1.00 5.95 202.89) = 100.000% kept HB THR 46 - HG2 LYS+ 112 12.19 +/- 0.73 0.022% * 0.1257% (0.38 0.02 0.02) = 0.000% HB2 HIS 122 - HG2 LYS+ 112 13.83 +/- 1.31 0.007% * 0.2622% (0.78 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1430 (1.37, 0.36, 25.56 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.61, residual support = 202.9: * O T HB2 LYS+ 112 - HG2 LYS+ 112 2.62 +/- 0.32 99.958% * 98.2068% (1.00 6.61 202.89) = 100.000% kept T HB VAL 42 - HG2 LYS+ 112 13.47 +/- 1.13 0.009% * 0.2621% (0.88 0.02 0.02) = 0.000% HG3 LYS+ 65 - HG2 LYS+ 112 13.00 +/- 0.94 0.008% * 0.2621% (0.88 0.02 0.02) = 0.000% HB3 PRO 93 - HG2 LYS+ 112 12.03 +/- 1.06 0.018% * 0.0588% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG2 LYS+ 112 16.32 +/- 1.23 0.003% * 0.2839% (0.96 0.02 0.02) = 0.000% HB3 LEU 73 - HG2 LYS+ 112 17.89 +/- 1.17 0.002% * 0.2839% (0.96 0.02 0.02) = 0.000% QB ALA 84 - HG2 LYS+ 112 16.94 +/- 0.81 0.002% * 0.0488% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 102 - HG2 LYS+ 112 25.35 +/- 1.30 0.000% * 0.2911% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 33 - HG2 LYS+ 112 26.73 +/- 1.15 0.000% * 0.2325% (0.78 0.02 0.02) = 0.000% QB ALA 12 - HG2 LYS+ 112 22.64 +/- 1.70 0.000% * 0.0700% (0.24 0.02 0.02) = 0.000% Distance limit 3.88 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): 3 chemical-shift based assignments, quality = 1.0, support = 6.98, residual support = 202.9: * O T HG3 LYS+ 112 - HG2 LYS+ 112 1.75 +/- 0.00 99.978% * 99.7512% (1.00 6.98 202.89) = 100.000% kept HG LEU 63 - HG2 LYS+ 112 7.60 +/- 1.06 0.022% * 0.1560% (0.55 0.02 0.02) = 0.000% QG2 VAL 24 - HG2 LYS+ 112 21.19 +/- 0.94 0.000% * 0.0928% (0.32 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 1433 (1.20, 0.36, 25.56 ppm): 4 chemical-shift based assignments, quality = 0.877, support = 6.3, residual support = 202.9: * O T HD2 LYS+ 112 - HG2 LYS+ 112 2.56 +/- 0.04 60.704% * 63.2191% (1.00 6.21 202.89) = 72.821% kept O T HB3 LYS+ 112 - HG2 LYS+ 112 2.77 +/- 0.16 39.287% * 36.4576% (0.55 6.55 202.89) = 27.179% kept QG2 THR 94 - HG2 LYS+ 112 11.46 +/- 0.83 0.008% * 0.1236% (0.61 0.02 0.02) = 0.000% HB3 LEU 71 - HG2 LYS+ 112 20.69 +/- 1.12 0.000% * 0.1997% (0.98 0.02 0.02) = 0.000% Distance limit 3.18 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 = 5.63, residual support = 202.9: * O T HA LYS+ 112 - HG3 LYS+ 112 2.43 +/- 0.41 99.981% * 99.5905% (1.00 5.63 202.89) = 100.000% kept HB THR 46 - HG3 LYS+ 112 11.55 +/- 0.66 0.015% * 0.1327% (0.38 0.02 0.02) = 0.000% HB2 HIS 122 - HG3 LYS+ 112 14.01 +/- 0.54 0.004% * 0.2768% (0.78 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1435 (1.37, 1.05, 25.56 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.63, residual support = 202.9: * O T HB2 LYS+ 112 - HG3 LYS+ 112 2.69 +/- 0.24 99.953% * 97.9010% (1.00 5.63 202.89) = 100.000% kept HG3 LYS+ 65 - HG3 LYS+ 112 13.40 +/- 1.03 0.009% * 0.3068% (0.88 0.02 0.02) = 0.000% T HB VAL 42 - HG3 LYS+ 112 13.44 +/- 0.44 0.008% * 0.3068% (0.88 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 LYS+ 112 11.26 +/- 0.98 0.024% * 0.0688% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG3 LYS+ 112 16.04 +/- 0.31 0.003% * 0.3323% (0.96 0.02 0.02) = 0.000% HB3 LEU 73 - HG3 LYS+ 112 17.78 +/- 0.60 0.001% * 0.3323% (0.96 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 112 16.46 +/- 0.63 0.002% * 0.0572% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 102 - HG3 LYS+ 112 25.14 +/- 0.70 0.000% * 0.3407% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 33 - HG3 LYS+ 112 26.74 +/- 0.55 0.000% * 0.2721% (0.78 0.02 0.02) = 0.000% QB ALA 12 - HG3 LYS+ 112 22.88 +/- 1.73 0.000% * 0.0820% (0.24 0.02 0.02) = 0.000% Distance limit 3.26 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 = 202.9: * O T HG2 LYS+ 112 - HG3 LYS+ 112 1.75 +/- 0.00 99.995% * 99.6706% (1.00 6.98 202.89) = 100.000% kept QG1 VAL 42 - HG3 LYS+ 112 9.59 +/- 0.60 0.004% * 0.1904% (0.67 0.02 0.02) = 0.000% QB ALA 47 - HG3 LYS+ 112 11.42 +/- 0.57 0.001% * 0.1390% (0.49 0.02 0.02) = 0.000% Distance limit 2.89 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): 4 chemical-shift based assignments, quality = 0.917, support = 5.47, residual support = 202.9: * O T HD2 LYS+ 112 - HG3 LYS+ 112 2.40 +/- 0.03 71.665% * 63.7512% (1.00 5.44 202.89) = 81.803% kept O HB3 LYS+ 112 - HG3 LYS+ 112 2.85 +/- 0.27 28.327% * 35.8771% (0.55 5.61 202.89) = 18.197% kept QG2 THR 94 - HG3 LYS+ 112 10.98 +/- 0.42 0.008% * 0.1421% (0.61 0.02 0.02) = 0.000% HB3 LEU 71 - HG3 LYS+ 112 20.83 +/- 0.49 0.000% * 0.2296% (0.98 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 1439 (3.46, 1.20, 29.98 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.03, residual support = 202.9: * T HA LYS+ 112 - HD2 LYS+ 112 4.11 +/- 0.36 99.710% * 99.5414% (1.00 5.03 202.89) = 99.999% kept HB2 HIS 122 - HD2 LYS+ 112 13.28 +/- 0.56 0.094% * 0.3100% (0.78 0.02 0.02) = 0.000% HB THR 46 - HD2 LYS+ 112 12.06 +/- 0.69 0.196% * 0.1486% (0.38 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 1440 (1.37, 1.20, 29.98 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 202.9: * O T HB2 LYS+ 112 - HD2 LYS+ 112 3.97 +/- 0.27 99.422% * 97.9433% (1.00 5.75 202.89) = 99.999% kept HG3 LYS+ 65 - HD2 LYS+ 112 11.07 +/- 1.00 0.293% * 0.3006% (0.88 0.02 0.02) = 0.001% T HB VAL 42 - HD2 LYS+ 112 12.48 +/- 0.51 0.116% * 0.3006% (0.88 0.02 0.02) = 0.000% HB3 PRO 93 - HD2 LYS+ 112 12.67 +/- 0.80 0.104% * 0.0674% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 106 - HD2 LYS+ 112 16.81 +/- 0.41 0.019% * 0.3256% (0.96 0.02 0.02) = 0.000% HB3 LEU 73 - HD2 LYS+ 112 16.70 +/- 0.47 0.019% * 0.3256% (0.96 0.02 0.02) = 0.000% QB ALA 84 - HD2 LYS+ 112 16.95 +/- 0.68 0.018% * 0.0560% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 102 - HD2 LYS+ 112 25.31 +/- 0.68 0.002% * 0.3339% (0.98 0.02 0.02) = 0.000% QB ALA 12 - HD2 LYS+ 112 21.04 +/- 1.66 0.006% * 0.0803% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 33 - HD2 LYS+ 112 25.59 +/- 0.63 0.001% * 0.2666% (0.78 0.02 0.02) = 0.000% Distance limit 5.07 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 = 6.21, residual support = 202.9: * O T HG2 LYS+ 112 - HD2 LYS+ 112 2.56 +/- 0.04 99.933% * 99.6296% (1.00 6.21 202.89) = 100.000% kept QG1 VAL 42 - HD2 LYS+ 112 8.99 +/- 0.65 0.060% * 0.2141% (0.67 0.02 0.02) = 0.000% QB ALA 47 - HD2 LYS+ 112 12.46 +/- 0.58 0.008% * 0.1563% (0.49 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1442 (1.05, 1.20, 29.98 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 202.9: * O T HG3 LYS+ 112 - HD2 LYS+ 112 2.40 +/- 0.03 99.693% * 99.6811% (1.00 5.44 202.89) = 99.999% kept HG LEU 63 - HD2 LYS+ 112 6.43 +/- 0.48 0.307% * 0.2000% (0.55 0.02 0.02) = 0.001% QG2 VAL 24 - HD2 LYS+ 112 20.66 +/- 0.86 0.000% * 0.1189% (0.32 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 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 = 12.7: * O T QB ASP- 113 - HA ASP- 113 2.51 +/- 0.07 100.000% *100.0000% (1.00 2.00 12.73) = 100.000% kept Distance limit 3.02 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 = 12.7: * O T HA ASP- 113 - QB ASP- 113 2.51 +/- 0.07 99.886% * 98.0530% (1.00 2.00 12.73) = 100.000% kept HA ILE 56 - QB ASP- 113 8.56 +/- 0.33 0.066% * 0.3680% (0.38 0.02 0.02) = 0.000% HA PHE 59 - QB ASP- 113 9.04 +/- 0.15 0.046% * 0.2726% (0.28 0.02 0.02) = 0.000% HA LEU 123 - QB ASP- 113 15.65 +/- 0.26 0.002% * 0.2312% (0.24 0.02 0.02) = 0.000% HA LYS+ 99 - QB ASP- 113 20.33 +/- 0.26 0.000% * 0.6540% (0.67 0.02 0.02) = 0.000% HA ASN 35 - QB ASP- 113 25.49 +/- 0.33 0.000% * 0.4212% (0.43 0.02 0.02) = 0.000% Distance limit 3.29 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 (0.12) kept Peak 1449 (2.00, 4.14, 59.59 ppm): 14 chemical-shift based assignments, quality = 0.923, support = 3.0, residual support = 39.1: * O T QB GLU- 114 - HA GLU- 114 2.26 +/- 0.04 97.621% * 96.1116% (0.92 3.00 39.14) = 99.995% kept T QB GLU- 114 - HA LEU 115 4.39 +/- 0.08 1.829% * 0.1844% (0.27 0.02 19.01) = 0.004% HB2 LYS+ 111 - HA GLU- 114 5.62 +/- 0.41 0.451% * 0.3379% (0.49 0.02 0.20) = 0.002% HB2 LYS+ 111 - HA LEU 115 7.27 +/- 0.48 0.097% * 0.0972% (0.14 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 114 17.71 +/- 0.68 0.000% * 0.5040% (0.73 0.02 0.02) = 0.000% HG2 PRO 68 - HA LEU 115 15.94 +/- 0.67 0.001% * 0.1451% (0.21 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLU- 114 21.69 +/- 0.73 0.000% * 0.4210% (0.61 0.02 0.02) = 0.000% HB2 GLN 17 - HA LEU 115 17.99 +/- 0.73 0.000% * 0.1212% (0.17 0.02 0.02) = 0.000% HB ILE 19 - HA GLU- 114 23.40 +/- 0.39 0.000% * 0.5798% (0.84 0.02 0.02) = 0.000% HB ILE 19 - HA LEU 115 19.11 +/- 0.34 0.000% * 0.1669% (0.24 0.02 0.02) = 0.000% QB GLU- 15 - HA GLU- 114 22.50 +/- 0.67 0.000% * 0.4210% (0.61 0.02 0.02) = 0.000% QB GLU- 15 - HA LEU 115 19.64 +/- 0.59 0.000% * 0.1212% (0.17 0.02 0.02) = 0.000% HB3 GLU- 25 - HA GLU- 114 30.92 +/- 0.50 0.000% * 0.6125% (0.88 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LEU 115 26.17 +/- 0.48 0.000% * 0.1763% (0.25 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 1450 (2.31, 4.14, 59.59 ppm): 12 chemical-shift based assignments, quality = 0.833, support = 3.44, residual support = 34.5: * O T QG GLU- 114 - HA GLU- 114 3.06 +/- 0.26 57.171% * 70.2528% (1.00 3.17 39.14) = 77.204% kept T QG GLU- 114 - HA LEU 115 3.24 +/- 0.16 42.814% * 27.6996% (0.29 4.35 19.01) = 22.796% kept HG2 MET 92 - HA GLU- 114 18.05 +/- 0.69 0.001% * 0.4427% (1.00 0.02 0.02) = 0.000% HG2 MET 92 - HA LEU 115 15.22 +/- 0.58 0.004% * 0.1274% (0.29 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 114 16.99 +/- 1.52 0.002% * 0.1911% (0.43 0.02 0.02) = 0.000% HG2 PRO 52 - HA LEU 115 14.22 +/- 1.40 0.007% * 0.0550% (0.12 0.02 0.02) = 0.000% HB2 GLU- 79 - HA GLU- 114 27.49 +/- 0.39 0.000% * 0.4253% (0.96 0.02 0.02) = 0.000% HB2 GLU- 79 - HA LEU 115 22.72 +/- 0.37 0.000% * 0.1224% (0.28 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 114 30.31 +/- 0.80 0.000% * 0.4427% (1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA LEU 115 27.12 +/- 0.74 0.000% * 0.1274% (0.29 0.02 0.02) = 0.000% HG3 GLU- 25 - HA GLU- 114 32.98 +/- 0.38 0.000% * 0.0881% (0.20 0.02 0.02) = 0.000% HG3 GLU- 25 - HA LEU 115 28.24 +/- 0.38 0.000% * 0.0253% (0.06 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 1451 (4.14, 2.00, 29.90 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 3.0, residual support = 39.1: * O T HA GLU- 114 - QB GLU- 114 2.26 +/- 0.04 98.160% * 97.9995% (0.92 3.00 39.14) = 99.995% kept T HA LEU 115 - QB GLU- 114 4.39 +/- 0.08 1.840% * 0.2806% (0.40 0.02 19.01) = 0.005% HA1 GLY 101 - QB GLU- 114 20.53 +/- 0.57 0.000% * 0.6031% (0.85 0.02 0.02) = 0.000% HA ALA 34 - QB GLU- 114 22.27 +/- 0.34 0.000% * 0.4358% (0.62 0.02 0.02) = 0.000% HA ASN 28 - QB GLU- 114 23.91 +/- 0.36 0.000% * 0.2452% (0.35 0.02 0.02) = 0.000% HA THR 26 - QB GLU- 114 26.41 +/- 0.26 0.000% * 0.4358% (0.62 0.02 0.02) = 0.000% Distance limit 3.09 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 (0.85) kept Peak 1453 (2.31, 2.00, 29.90 ppm): 6 chemical-shift based assignments, quality = 0.919, support = 3.23, residual support = 39.1: * O T QG GLU- 114 - QB GLU- 114 2.07 +/- 0.04 99.997% * 97.8240% (0.92 3.23 39.14) = 100.000% kept HG2 MET 92 - QB GLU- 114 14.24 +/- 0.65 0.001% * 0.6059% (0.92 0.02 0.02) = 0.000% HG2 PRO 52 - QB GLU- 114 13.52 +/- 1.48 0.002% * 0.2616% (0.40 0.02 0.02) = 0.000% HB2 GLU- 79 - QB GLU- 114 23.87 +/- 0.41 0.000% * 0.5821% (0.88 0.02 0.02) = 0.000% HG3 GLU- 36 - QB GLU- 114 27.90 +/- 0.64 0.000% * 0.6059% (0.92 0.02 0.02) = 0.000% T HG3 GLU- 25 - QB GLU- 114 29.23 +/- 0.38 0.000% * 0.1205% (0.18 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 1454 (4.14, 2.31, 37.32 ppm): 6 chemical-shift based assignments, quality = 0.821, support = 3.53, residual support = 33.0: * O T HA GLU- 114 - QG GLU- 114 3.06 +/- 0.26 57.178% * 62.3016% (1.00 3.17 39.14) = 69.410% kept T HA LEU 115 - QG GLU- 114 3.24 +/- 0.16 42.820% * 36.6649% (0.43 4.35 19.01) = 30.590% kept HA1 GLY 101 - QG GLU- 114 19.01 +/- 1.05 0.001% * 0.3624% (0.92 0.02 0.02) = 0.000% HA ALA 34 - QG GLU- 114 20.82 +/- 0.48 0.001% * 0.2619% (0.66 0.02 0.02) = 0.000% HA ASN 28 - QG GLU- 114 22.29 +/- 0.45 0.000% * 0.1473% (0.37 0.02 0.02) = 0.000% HA THR 26 - QG GLU- 114 24.90 +/- 0.31 0.000% * 0.2619% (0.66 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 1455 (2.00, 2.31, 37.32 ppm): 7 chemical-shift based assignments, quality = 0.918, support = 3.23, residual support = 39.1: * O T QB GLU- 114 - QG GLU- 114 2.07 +/- 0.04 96.496% * 97.2950% (0.92 3.23 39.14) = 99.988% kept HB2 LYS+ 111 - QG GLU- 114 4.95 +/- 1.11 3.504% * 0.3178% (0.48 0.02 0.20) = 0.012% HG2 PRO 68 - QG GLU- 114 16.73 +/- 0.66 0.000% * 0.4740% (0.72 0.02 0.02) = 0.000% HB ILE 19 - QG GLU- 114 20.31 +/- 0.29 0.000% * 0.5453% (0.83 0.02 0.02) = 0.000% HB2 GLN 17 - QG GLU- 114 19.37 +/- 0.66 0.000% * 0.3959% (0.60 0.02 0.02) = 0.000% QB GLU- 15 - QG GLU- 114 20.40 +/- 0.52 0.000% * 0.3959% (0.60 0.02 0.02) = 0.000% T HB3 GLU- 25 - QG GLU- 114 25.90 +/- 0.52 0.000% * 0.5761% (0.88 0.02 0.02) = 0.000% Distance limit 2.59 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 (0.99) kept Peak 1457 (4.12, 4.12, 59.41 ppm): 2 diagonal assignments: * HA LEU 115 - HA LEU 115 (0.44) kept HA ARG+ 54 - HA ARG+ 54 (0.35) kept Peak 1458 (1.98, 4.12, 59.41 ppm): 10 chemical-shift based assignments, quality = 0.667, support = 6.23, residual support = 206.5: * O T HB2 LEU 115 - HA LEU 115 2.77 +/- 0.08 90.858% * 98.7607% (0.67 6.23 206.50) = 99.980% kept HG3 PRO 58 - HA ARG+ 54 4.31 +/- 0.64 9.066% * 0.2004% (0.42 0.02 0.02) = 0.020% HG3 PRO 58 - HA LEU 115 10.66 +/- 0.38 0.029% * 0.3155% (0.66 0.02 0.02) = 0.000% T HB2 LEU 115 - HA ARG+ 54 11.17 +/- 0.56 0.023% * 0.2014% (0.42 0.02 0.02) = 0.000% HB2 LEU 67 - HA LEU 115 13.57 +/- 0.34 0.007% * 0.1923% (0.40 0.02 0.02) = 0.000% HB VAL 18 - HA ARG+ 54 13.14 +/- 0.86 0.009% * 0.0475% (0.10 0.02 0.02) = 0.000% HB VAL 18 - HA LEU 115 14.71 +/- 1.27 0.005% * 0.0747% (0.16 0.02 0.02) = 0.000% HG2 PRO 68 - HA LEU 115 15.94 +/- 0.67 0.003% * 0.0521% (0.11 0.02 0.02) = 0.000% HB2 LEU 67 - HA ARG+ 54 18.39 +/- 0.41 0.001% * 0.1222% (0.26 0.02 0.02) = 0.000% HG2 PRO 68 - HA ARG+ 54 23.82 +/- 0.63 0.000% * 0.0331% (0.07 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 1459 (1.48, 4.12, 59.41 ppm): 8 chemical-shift based assignments, quality = 0.484, support = 5.5, residual support = 206.5: * O T HG LEU 115 - HA LEU 115 2.98 +/- 0.27 99.472% * 98.1393% (0.48 5.50 206.50) = 99.998% kept QB ALA 120 - HA LEU 115 7.58 +/- 0.20 0.444% * 0.3572% (0.48 0.02 0.02) = 0.002% T HG LEU 115 - HA ARG+ 54 10.80 +/- 0.59 0.056% * 0.2269% (0.31 0.02 0.02) = 0.000% HB3 LEU 40 - HA LEU 115 14.15 +/- 0.46 0.010% * 0.4821% (0.65 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA ARG+ 54 14.17 +/- 0.94 0.010% * 0.1015% (0.14 0.02 0.02) = 0.000% QB ALA 120 - HA ARG+ 54 16.87 +/- 0.58 0.003% * 0.2269% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LEU 115 16.36 +/- 0.73 0.004% * 0.1597% (0.22 0.02 0.02) = 0.000% HB3 LEU 40 - HA ARG+ 54 22.67 +/- 0.91 0.001% * 0.3063% (0.42 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 1 structures by 0.04 A, kept. Peak 1460 (0.43, 4.12, 59.41 ppm): 4 chemical-shift based assignments, quality = 0.667, support = 6.23, residual support = 206.5: * T QD1 LEU 115 - HA LEU 115 3.57 +/- 0.36 98.563% * 99.3372% (0.67 6.23 206.50) = 99.997% kept T QD1 LEU 115 - HA ARG+ 54 7.86 +/- 0.68 1.230% * 0.2026% (0.42 0.02 0.02) = 0.003% QG1 VAL 75 - HA LEU 115 11.33 +/- 0.79 0.116% * 0.2814% (0.59 0.02 0.02) = 0.000% QG1 VAL 75 - HA ARG+ 54 11.87 +/- 1.00 0.091% * 0.1788% (0.37 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1461 (0.59, 4.12, 59.41 ppm): 10 chemical-shift based assignments, quality = 0.616, support = 5.78, residual support = 206.5: * T QD2 LEU 115 - HA LEU 115 1.85 +/- 0.08 99.818% * 97.8690% (0.62 5.78 206.50) = 99.999% kept QD1 LEU 63 - HA LEU 115 5.49 +/- 0.49 0.174% * 0.3237% (0.59 0.02 0.11) = 0.001% T QD2 LEU 115 - HA ARG+ 54 10.10 +/- 0.61 0.004% * 0.2151% (0.39 0.02 0.02) = 0.000% QD1 LEU 63 - HA ARG+ 54 11.42 +/- 0.61 0.002% * 0.2057% (0.37 0.02 0.02) = 0.000% QD1 LEU 104 - HA LEU 115 12.46 +/- 0.56 0.001% * 0.2003% (0.36 0.02 0.02) = 0.000% QD1 LEU 73 - HA LEU 115 14.80 +/- 0.40 0.000% * 0.3237% (0.59 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 115 15.73 +/- 0.28 0.000% * 0.3237% (0.59 0.02 0.02) = 0.000% QD2 LEU 80 - HA ARG+ 54 16.33 +/- 0.63 0.000% * 0.2057% (0.37 0.02 0.02) = 0.000% QD1 LEU 73 - HA ARG+ 54 17.41 +/- 0.65 0.000% * 0.2057% (0.37 0.02 0.02) = 0.000% QD1 LEU 104 - HA ARG+ 54 21.91 +/- 0.67 0.000% * 0.1273% (0.23 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 1462 (4.12, 1.98, 42.01 ppm): 6 chemical-shift based assignments, quality = 0.667, support = 6.23, residual support = 206.5: * O T HA LEU 115 - HB2 LEU 115 2.77 +/- 0.08 99.972% * 98.6441% (0.67 6.23 206.50) = 100.000% kept T HA ARG+ 54 - HB2 LEU 115 11.17 +/- 0.56 0.025% * 0.3966% (0.84 0.02 0.02) = 0.000% HA ALA 124 - HB2 LEU 115 17.93 +/- 0.73 0.001% * 0.3167% (0.67 0.02 0.02) = 0.000% HA ASN 28 - HB2 LEU 115 23.55 +/- 0.56 0.000% * 0.3448% (0.73 0.02 0.02) = 0.000% HA ALA 34 - HB2 LEU 115 21.91 +/- 0.90 0.000% * 0.2039% (0.43 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 LEU 115 21.94 +/- 1.18 0.000% * 0.0940% (0.20 0.02 0.02) = 0.000% Distance limit 3.94 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): 4 chemical-shift based assignments, quality = 0.726, support = 5.4, residual support = 206.5: * O T HG LEU 115 - HB2 LEU 115 2.47 +/- 0.28 99.917% * 98.9739% (0.73 5.40 206.50) = 100.000% kept QB ALA 120 - HB2 LEU 115 8.49 +/- 0.43 0.078% * 0.3669% (0.73 0.02 0.02) = 0.000% HB3 LEU 40 - HB2 LEU 115 15.52 +/- 1.22 0.003% * 0.4952% (0.98 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 LEU 115 15.86 +/- 0.85 0.002% * 0.1640% (0.32 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 4 structures by 0.10 A, kept. Peak 1465 (0.43, 1.98, 42.01 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 206.5: * O T QD1 LEU 115 - HB2 LEU 115 2.51 +/- 0.23 99.986% * 99.7067% (1.00 6.00 206.50) = 100.000% kept QG1 VAL 75 - HB2 LEU 115 11.50 +/- 0.90 0.014% * 0.2933% (0.88 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 1466 (0.59, 1.98, 42.01 ppm): 5 chemical-shift based assignments, quality = 0.903, support = 5.64, residual support = 202.1: * O T QD2 LEU 115 - HB2 LEU 115 3.02 +/- 0.26 92.626% * 77.8600% (0.92 5.77 206.50) = 97.858% kept QD1 LEU 63 - HB2 LEU 115 5.11 +/- 0.96 7.355% * 21.4638% (0.88 1.66 0.11) = 2.142% QD1 LEU 73 - HB2 LEU 115 15.34 +/- 0.72 0.006% * 0.2582% (0.88 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 LEU 115 14.35 +/- 0.86 0.009% * 0.1598% (0.55 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 115 16.11 +/- 0.41 0.004% * 0.2582% (0.88 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1467 (4.12, 1.48, 26.92 ppm): 6 chemical-shift based assignments, quality = 0.484, support = 5.5, residual support = 206.5: * O T HA LEU 115 - HG LEU 115 2.98 +/- 0.27 99.939% * 98.4655% (0.48 5.50 206.50) = 100.000% kept T HA ARG+ 54 - HG LEU 115 10.80 +/- 0.59 0.056% * 0.4488% (0.61 0.02 0.02) = 0.000% HA ALA 124 - HG LEU 115 18.50 +/- 0.78 0.002% * 0.3584% (0.48 0.02 0.02) = 0.000% HA ASN 28 - HG LEU 115 22.02 +/- 0.64 0.001% * 0.3902% (0.53 0.02 0.02) = 0.000% HA ALA 34 - HG LEU 115 21.14 +/- 0.83 0.001% * 0.2308% (0.31 0.02 0.02) = 0.000% HA1 GLY 101 - HG LEU 115 20.86 +/- 1.49 0.001% * 0.1063% (0.14 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 1468 (1.98, 1.48, 26.92 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 5.4, residual support = 206.5: * O T HB2 LEU 115 - HG LEU 115 2.47 +/- 0.28 99.899% * 99.2635% (0.73 5.40 206.50) = 100.000% kept HG3 PRO 58 - HG LEU 115 8.48 +/- 0.59 0.088% * 0.3661% (0.72 0.02 0.02) = 0.000% HB2 LEU 67 - HG LEU 115 13.87 +/- 1.11 0.005% * 0.2232% (0.44 0.02 0.02) = 0.000% HB VAL 18 - HG LEU 115 13.34 +/- 1.55 0.006% * 0.0867% (0.17 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 115 17.16 +/- 1.03 0.001% * 0.0605% (0.12 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 1469 (1.48, 1.48, 26.92 ppm): 1 diagonal assignment: * HG LEU 115 - HG LEU 115 (0.53) kept Peak 1470 (0.43, 1.48, 26.92 ppm): 2 chemical-shift based assignments, quality = 0.726, support = 5.27, residual support = 206.5: * O T QD1 LEU 115 - HG LEU 115 2.11 +/- 0.02 99.990% * 99.6665% (0.73 5.27 206.50) = 100.000% kept QG1 VAL 75 - HG LEU 115 10.02 +/- 1.05 0.010% * 0.3335% (0.64 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 1471 (0.59, 1.48, 26.92 ppm): 5 chemical-shift based assignments, quality = 0.67, support = 5.14, residual support = 206.5: * O T QD2 LEU 115 - HG LEU 115 2.10 +/- 0.02 99.727% * 98.6714% (0.67 5.14 206.50) = 99.999% kept QD1 LEU 63 - HG LEU 115 5.97 +/- 0.61 0.270% * 0.3671% (0.64 0.02 0.11) = 0.001% QD1 LEU 73 - HG LEU 115 14.35 +/- 0.80 0.001% * 0.3671% (0.64 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 115 14.69 +/- 0.60 0.001% * 0.3671% (0.64 0.02 0.02) = 0.000% QD1 LEU 104 - HG LEU 115 13.96 +/- 0.64 0.001% * 0.2272% (0.40 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 1472 (4.12, 0.43, 25.13 ppm): 6 chemical-shift based assignments, quality = 0.667, support = 6.23, residual support = 206.5: * T HA LEU 115 - QD1 LEU 115 3.57 +/- 0.36 98.735% * 98.6441% (0.67 6.23 206.50) = 99.995% kept T HA ARG+ 54 - QD1 LEU 115 7.86 +/- 0.68 1.233% * 0.3966% (0.84 0.02 0.02) = 0.005% HA ALA 124 - QD1 LEU 115 16.20 +/- 0.56 0.013% * 0.3167% (0.67 0.02 0.02) = 0.000% HA ASN 28 - QD1 LEU 115 18.58 +/- 0.79 0.006% * 0.3448% (0.73 0.02 0.02) = 0.000% HA ALA 34 - QD1 LEU 115 18.10 +/- 0.66 0.007% * 0.2039% (0.43 0.02 0.02) = 0.000% HA1 GLY 101 - QD1 LEU 115 18.18 +/- 1.13 0.007% * 0.0940% (0.20 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 1473 (1.98, 0.43, 25.13 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 206.5: * O T HB2 LEU 115 - QD1 LEU 115 2.51 +/- 0.23 99.196% * 99.3372% (1.00 6.00 206.50) = 99.997% kept HG3 PRO 58 - QD1 LEU 115 5.96 +/- 0.81 0.765% * 0.3295% (1.00 0.02 0.02) = 0.003% HB2 LEU 67 - QD1 LEU 115 11.66 +/- 0.67 0.011% * 0.2008% (0.61 0.02 0.02) = 0.000% HB VAL 18 - QD1 LEU 115 10.65 +/- 1.37 0.025% * 0.0781% (0.24 0.02 0.02) = 0.000% HG2 PRO 68 - QD1 LEU 115 14.77 +/- 0.75 0.003% * 0.0545% (0.16 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1474 (1.48, 0.43, 25.13 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 5.27, residual support = 206.5: * O T HG LEU 115 - QD1 LEU 115 2.11 +/- 0.02 99.972% * 98.9506% (0.73 5.27 206.50) = 100.000% kept QB ALA 120 - QD1 LEU 115 8.56 +/- 0.29 0.023% * 0.3752% (0.73 0.02 0.02) = 0.000% HB3 LEU 40 - QD1 LEU 115 13.26 +/- 0.61 0.002% * 0.5064% (0.98 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD1 LEU 115 11.82 +/- 1.23 0.004% * 0.1677% (0.32 0.02 0.02) = 0.000% Distance limit 3.55 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): 5 chemical-shift based assignments, quality = 0.923, support = 5.54, residual support = 206.5: * O T QD2 LEU 115 - QD1 LEU 115 2.02 +/- 0.08 99.484% * 98.7675% (0.92 5.54 206.50) = 99.998% kept QD1 LEU 63 - QD1 LEU 115 5.08 +/- 0.67 0.510% * 0.3406% (0.88 0.02 0.11) = 0.002% QD1 LEU 73 - QD1 LEU 115 12.07 +/- 0.75 0.002% * 0.3406% (0.88 0.02 0.02) = 0.000% QD2 LEU 80 - QD1 LEU 115 12.20 +/- 0.68 0.002% * 0.3406% (0.88 0.02 0.02) = 0.000% QD1 LEU 104 - QD1 LEU 115 12.43 +/- 0.48 0.002% * 0.2107% (0.55 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1477 (4.12, 0.59, 23.43 ppm): 6 chemical-shift based assignments, quality = 0.616, support = 5.78, residual support = 206.5: * T HA LEU 115 - QD2 LEU 115 1.85 +/- 0.08 99.995% * 98.5401% (0.62 5.78 206.50) = 100.000% kept T HA ARG+ 54 - QD2 LEU 115 10.10 +/- 0.61 0.004% * 0.4270% (0.77 0.02 0.02) = 0.000% HA ALA 124 - QD2 LEU 115 14.44 +/- 0.81 0.000% * 0.3410% (0.62 0.02 0.02) = 0.000% HA ASN 28 - QD2 LEU 115 17.37 +/- 0.71 0.000% * 0.3712% (0.67 0.02 0.02) = 0.000% HA ALA 34 - QD2 LEU 115 16.49 +/- 0.74 0.000% * 0.2196% (0.40 0.02 0.02) = 0.000% HA1 GLY 101 - QD2 LEU 115 16.05 +/- 1.01 0.000% * 0.1012% (0.18 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 1478 (1.98, 0.59, 23.43 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 5.77, residual support = 206.5: * O T HB2 LEU 115 - QD2 LEU 115 3.02 +/- 0.26 99.578% * 99.3104% (0.92 5.77 206.50) = 99.999% kept HG3 PRO 58 - QD2 LEU 115 8.19 +/- 0.50 0.286% * 0.3428% (0.92 0.02 0.02) = 0.001% HB2 LEU 67 - QD2 LEU 115 11.10 +/- 0.65 0.050% * 0.2089% (0.56 0.02 0.02) = 0.000% HB VAL 18 - QD2 LEU 115 11.08 +/- 1.30 0.069% * 0.0812% (0.22 0.02 0.02) = 0.000% HG2 PRO 68 - QD2 LEU 115 13.52 +/- 0.95 0.016% * 0.0567% (0.15 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 1479 (1.48, 0.59, 23.43 ppm): 4 chemical-shift based assignments, quality = 0.67, support = 5.14, residual support = 206.5: * O T HG LEU 115 - QD2 LEU 115 2.10 +/- 0.02 99.940% * 98.9231% (0.67 5.14 206.50) = 100.000% kept QB ALA 120 - QD2 LEU 115 7.45 +/- 0.38 0.053% * 0.3850% (0.67 0.02 0.02) = 0.000% HB3 LEU 40 - QD2 LEU 115 11.50 +/- 0.62 0.004% * 0.5197% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD2 LEU 115 12.01 +/- 0.95 0.003% * 0.1721% (0.30 0.02 0.02) = 0.000% Distance limit 2.96 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 = 0.923, support = 5.54, residual support = 206.5: * O T QD1 LEU 115 - QD2 LEU 115 2.02 +/- 0.08 99.967% * 99.6827% (0.92 5.54 206.50) = 100.000% kept QG1 VAL 75 - QD2 LEU 115 7.91 +/- 0.87 0.033% * 0.3173% (0.81 0.02 0.02) = 0.000% Distance limit 2.65 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 (0.85) 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): 5 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 85.7: * O T HB2 GLN 116 - HA GLN 116 2.84 +/- 0.18 99.895% * 98.8525% (1.00 4.00 85.73) = 100.000% kept HB3 PHE 97 - HA GLN 116 9.97 +/- 0.36 0.059% * 0.4563% (0.92 0.02 0.02) = 0.000% HB2 PRO 58 - HA GLN 116 10.43 +/- 0.41 0.045% * 0.1374% (0.28 0.02 0.02) = 0.000% T HB2 GLU- 100 - HA GLN 116 19.92 +/- 0.65 0.001% * 0.4725% (0.96 0.02 0.02) = 0.000% QG GLU- 79 - HA GLN 116 21.94 +/- 0.75 0.001% * 0.0813% (0.16 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 1484 (2.54, 4.01, 60.31 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.63, residual support = 85.7: * O T HG2 GLN 116 - HA GLN 116 3.17 +/- 0.36 99.674% * 99.4632% (1.00 3.63 85.73) = 99.998% kept HB3 PHE 95 - HA GLN 116 8.57 +/- 0.56 0.326% * 0.5368% (0.98 0.02 0.02) = 0.002% Distance limit 3.44 A violated in 0 structures by 0.02 A, kept. Peak 1485 (4.01, 2.37, 29.51 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 85.7: * O T HA GLN 116 - HB2 GLN 116 2.84 +/- 0.18 99.992% * 98.4421% (1.00 4.00 85.73) = 100.000% kept HA VAL 70 - HB2 GLN 116 16.73 +/- 0.85 0.003% * 0.4922% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 GLN 116 15.22 +/- 0.52 0.004% * 0.2114% (0.43 0.02 0.02) = 0.000% HA LYS+ 33 - HB2 GLN 116 26.87 +/- 0.68 0.000% * 0.3574% (0.73 0.02 0.02) = 0.000% HB2 SER 37 - HB2 GLN 116 24.45 +/- 1.11 0.000% * 0.0974% (0.20 0.02 0.02) = 0.000% HA GLU- 29 - HB2 GLN 116 28.41 +/- 0.44 0.000% * 0.2396% (0.49 0.02 0.02) = 0.000% HB2 SER 82 - HB2 GLN 116 27.50 +/- 0.63 0.000% * 0.1598% (0.32 0.02 0.02) = 0.000% Distance limit 3.40 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): 2 chemical-shift based assignments, quality = 1.0, support = 3.76, residual support = 85.7: * O T HG2 GLN 116 - HB2 GLN 116 2.76 +/- 0.24 99.955% * 99.4817% (1.00 3.76 85.73) = 100.000% kept HB3 PHE 95 - HB2 GLN 116 10.27 +/- 0.49 0.045% * 0.5183% (0.98 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.12 A, kept. Peak 1488 (4.01, 2.54, 34.75 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.63, residual support = 85.7: * O T HA GLN 116 - HG2 GLN 116 3.17 +/- 0.36 99.980% * 98.2872% (1.00 3.63 85.73) = 100.000% kept HA VAL 70 - HG2 GLN 116 15.90 +/- 0.72 0.007% * 0.5412% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HG2 GLN 116 14.95 +/- 1.07 0.012% * 0.2325% (0.43 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 GLN 116 26.32 +/- 0.62 0.000% * 0.3930% (0.73 0.02 0.02) = 0.000% HB2 SER 37 - HG2 GLN 116 23.74 +/- 0.77 0.001% * 0.1071% (0.20 0.02 0.02) = 0.000% HA GLU- 29 - HG2 GLN 116 28.10 +/- 0.53 0.000% * 0.2634% (0.49 0.02 0.02) = 0.000% HB2 SER 82 - HG2 GLN 116 27.68 +/- 0.64 0.000% * 0.1757% (0.32 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 1489 (2.37, 2.54, 34.75 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.76, residual support = 85.7: * O T HB2 GLN 116 - HG2 GLN 116 2.76 +/- 0.24 99.944% * 98.7811% (1.00 3.76 85.73) = 100.000% kept HB3 PHE 97 - HG2 GLN 116 12.44 +/- 0.76 0.016% * 0.4847% (0.92 0.02 0.02) = 0.000% HB2 PRO 58 - HG2 GLN 116 10.84 +/- 1.64 0.040% * 0.1460% (0.28 0.02 0.02) = 0.000% HB2 GLU- 100 - HG2 GLN 116 22.02 +/- 1.37 0.001% * 0.5019% (0.96 0.02 0.02) = 0.000% QG GLU- 79 - HG2 GLN 116 23.95 +/- 0.89 0.000% * 0.0864% (0.16 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.12 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): 6 chemical-shift based assignments, quality = 1.0, support = 1.0, residual support = 5.76: * O T QB SER 117 - HA SER 117 2.38 +/- 0.08 99.780% * 94.8844% (1.00 1.00 5.76) = 99.997% kept HA LYS+ 121 - HA SER 117 6.71 +/- 0.23 0.208% * 1.2657% (0.67 0.02 0.02) = 0.003% HA PHE 60 - HA SER 117 10.86 +/- 0.48 0.012% * 0.6161% (0.32 0.02 0.02) = 0.000% HB THR 94 - HA SER 117 17.47 +/- 0.61 0.001% * 1.0363% (0.55 0.02 0.02) = 0.000% HA2 GLY 51 - HA SER 117 23.58 +/- 0.78 0.000% * 1.4853% (0.78 0.02 0.02) = 0.000% T QB SER 48 - HA SER 117 24.05 +/- 0.52 0.000% * 0.7122% (0.38 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 1493 (4.24, 3.93, 63.04 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 1.0, residual support = 5.76: * O T HA SER 117 - QB SER 117 2.38 +/- 0.08 99.995% * 97.7156% (1.00 1.00 5.76) = 100.000% kept HA ASP- 62 - QB SER 117 12.57 +/- 0.32 0.005% * 0.5434% (0.28 0.02 0.02) = 0.000% HB THR 26 - QB SER 117 24.99 +/- 0.32 0.000% * 1.1853% (0.61 0.02 0.02) = 0.000% HB THR 26 - QB SER 48 19.01 +/- 1.17 0.000% * 0.1788% (0.09 0.02 0.02) = 0.000% T HA SER 117 - QB SER 48 24.05 +/- 0.52 0.000% * 0.2949% (0.15 0.02 0.02) = 0.000% HA ASP- 62 - QB SER 48 20.55 +/- 0.53 0.000% * 0.0820% (0.04 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 1494 (3.93, 3.93, 63.04 ppm): 2 diagonal assignments: * QB SER 117 - QB SER 117 (1.00) kept QB SER 48 - QB SER 48 (0.06) 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): 8 chemical-shift based assignments, quality = 0.726, support = 6.44, residual support = 257.8: * O T HB ILE 119 - HA ILE 119 3.02 +/- 0.00 99.915% * 98.3110% (0.73 6.44 257.78) = 100.000% kept HB3 PRO 68 - HA ILE 119 10.96 +/- 0.86 0.050% * 0.2549% (0.61 0.02 0.02) = 0.000% HB VAL 108 - HA ILE 119 13.76 +/- 0.34 0.011% * 0.1577% (0.38 0.02 0.02) = 0.000% HB3 GLU- 100 - HA ILE 119 15.80 +/- 0.45 0.005% * 0.3510% (0.84 0.02 0.02) = 0.000% HG3 GLN 30 - HA ILE 119 17.86 +/- 0.98 0.002% * 0.4202% (1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA ILE 119 16.91 +/- 0.87 0.003% * 0.3052% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA ILE 119 13.68 +/- 0.49 0.012% * 0.0832% (0.20 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA ILE 119 20.18 +/- 0.36 0.001% * 0.1168% (0.28 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1499 (0.96, 3.69, 66.88 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.76, residual support = 257.8: * O T QG2 ILE 119 - HA ILE 119 2.36 +/- 0.04 99.984% * 99.5265% (1.00 6.76 257.78) = 100.000% kept QD1 ILE 103 - HA ILE 119 11.09 +/- 0.48 0.010% * 0.2597% (0.88 0.02 0.02) = 0.000% QD2 LEU 71 - HA ILE 119 12.07 +/- 0.55 0.006% * 0.2137% (0.73 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 1500 (2.26, 3.69, 66.88 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.62, residual support = 257.8: * O T HG12 ILE 119 - HA ILE 119 3.44 +/- 0.26 99.612% * 99.0164% (1.00 6.62 257.78) = 99.999% kept HB2 ASP- 44 - HA ILE 119 9.75 +/- 0.68 0.244% * 0.1122% (0.38 0.02 0.02) = 0.000% HB3 PHE 72 - HA ILE 119 10.72 +/- 0.34 0.118% * 0.1633% (0.55 0.02 7.47) = 0.000% QG GLU- 15 - HA ILE 119 15.53 +/- 0.94 0.013% * 0.0705% (0.24 0.02 0.02) = 0.000% QG GLU- 14 - HA ILE 119 17.61 +/- 1.14 0.007% * 0.1284% (0.43 0.02 0.02) = 0.000% QG GLN 90 - HA ILE 119 21.47 +/- 0.59 0.002% * 0.1994% (0.67 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ILE 119 22.48 +/- 0.44 0.001% * 0.1813% (0.61 0.02 0.02) = 0.000% HG3 MET 92 - HA ILE 119 21.31 +/- 0.94 0.002% * 0.1284% (0.43 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 1501 (1.12, 3.69, 66.88 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.24, residual support = 257.8: * O T HG13 ILE 119 - HA ILE 119 2.88 +/- 0.57 99.930% * 99.4708% (1.00 6.24 257.78) = 100.000% kept HD3 LYS+ 112 - HA ILE 119 10.96 +/- 0.60 0.060% * 0.0751% (0.24 0.02 0.02) = 0.000% HB3 LEU 31 - HA ILE 119 16.79 +/- 0.53 0.004% * 0.3171% (1.00 0.02 0.02) = 0.000% QB ALA 20 - HA ILE 119 16.01 +/- 0.36 0.006% * 0.1369% (0.43 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.05 A, kept. Peak 1502 (1.02, 3.69, 66.88 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.75, residual support = 257.8: * T QD1 ILE 119 - HA ILE 119 2.86 +/- 0.64 99.580% * 99.6087% (0.92 5.75 257.78) = 99.999% kept HB2 LEU 104 - HA ILE 119 8.06 +/- 0.51 0.365% * 0.1827% (0.49 0.02 0.02) = 0.001% QG2 VAL 108 - HA ILE 119 11.66 +/- 0.72 0.042% * 0.1043% (0.28 0.02 0.02) = 0.000% HB VAL 75 - HA ILE 119 14.24 +/- 0.99 0.013% * 0.1043% (0.28 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 1503 (3.69, 2.03, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 6.44, residual support = 257.8: * O T HA ILE 119 - HB ILE 119 3.02 +/- 0.00 98.146% * 99.0248% (0.73 6.44 257.78) = 99.995% kept T HA THR 118 - HB ILE 119 5.86 +/- 0.06 1.844% * 0.2837% (0.67 0.02 37.92) = 0.005% HA2 GLY 109 - HB ILE 119 14.53 +/- 0.36 0.008% * 0.1496% (0.35 0.02 0.02) = 0.000% HA ALA 84 - HB ILE 119 19.57 +/- 0.63 0.001% * 0.2406% (0.57 0.02 0.02) = 0.000% HB2 TRP 49 - HB ILE 119 25.57 +/- 0.50 0.000% * 0.3013% (0.71 0.02 0.02) = 0.000% Distance limit 3.75 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 (0.53) kept Peak 1505 (0.96, 2.03, 38.31 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 6.31, residual support = 257.8: * O T QG2 ILE 119 - HB ILE 119 2.12 +/- 0.01 99.996% * 99.4931% (0.73 6.31 257.78) = 100.000% kept QD2 LEU 71 - HB ILE 119 12.58 +/- 0.45 0.002% * 0.2288% (0.53 0.02 0.02) = 0.000% QD1 ILE 103 - HB ILE 119 13.17 +/- 0.52 0.002% * 0.2781% (0.64 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 1506 (2.26, 2.03, 38.31 ppm): 8 chemical-shift based assignments, quality = 0.726, support = 6.05, residual support = 257.8: * O T HG12 ILE 119 - HB ILE 119 2.30 +/- 0.13 99.973% * 98.9240% (0.73 6.05 257.78) = 100.000% kept HB3 PHE 72 - HB ILE 119 10.76 +/- 0.34 0.010% * 0.1786% (0.40 0.02 7.47) = 0.000% HB2 ASP- 44 - HB ILE 119 10.18 +/- 0.74 0.014% * 0.1228% (0.27 0.02 0.02) = 0.000% QG GLU- 14 - HB ILE 119 16.70 +/- 1.07 0.001% * 0.1405% (0.31 0.02 0.02) = 0.000% QG GLU- 15 - HB ILE 119 15.25 +/- 0.97 0.001% * 0.0771% (0.17 0.02 0.02) = 0.000% QG GLN 90 - HB ILE 119 22.66 +/- 0.65 0.000% * 0.2182% (0.48 0.02 0.02) = 0.000% HG3 MET 92 - HB ILE 119 21.81 +/- 0.95 0.000% * 0.1405% (0.31 0.02 0.02) = 0.000% HB2 GLU- 29 - HB ILE 119 24.22 +/- 0.49 0.000% * 0.1984% (0.44 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 1507 (1.12, 2.03, 38.31 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 5.65, residual support = 257.8: * O T HG13 ILE 119 - HB ILE 119 2.77 +/- 0.21 99.859% * 99.4161% (0.73 5.65 257.78) = 100.000% kept HD3 LYS+ 112 - HB ILE 119 8.57 +/- 0.57 0.137% * 0.0829% (0.17 0.02 0.02) = 0.000% QB ALA 20 - HB ILE 119 16.24 +/- 0.44 0.003% * 0.1511% (0.31 0.02 0.02) = 0.000% HB3 LEU 31 - HB ILE 119 19.19 +/- 0.56 0.001% * 0.3499% (0.72 0.02 0.02) = 0.000% Distance limit 3.72 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 = 0.67, support = 5.44, residual support = 257.8: * O T QD1 ILE 119 - HB ILE 119 2.93 +/- 0.19 99.940% * 99.5866% (0.67 5.44 257.78) = 100.000% kept HB2 LEU 104 - HB ILE 119 11.06 +/- 0.51 0.038% * 0.1930% (0.35 0.02 0.02) = 0.000% T QG2 VAL 108 - HB ILE 119 12.59 +/- 0.54 0.016% * 0.1102% (0.20 0.02 0.02) = 0.000% HB VAL 75 - HB ILE 119 15.27 +/- 1.15 0.006% * 0.1102% (0.20 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.01 A, kept. Peak 1509 (3.69, 0.96, 17.56 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 6.76, residual support = 257.8: * O T HA ILE 119 - QG2 ILE 119 2.36 +/- 0.04 99.664% * 99.0705% (1.00 6.76 257.78) = 99.999% kept T HA THR 118 - QG2 ILE 119 6.12 +/- 0.01 0.332% * 0.2704% (0.92 0.02 37.92) = 0.001% HA2 GLY 109 - QG2 ILE 119 13.57 +/- 0.32 0.003% * 0.1426% (0.49 0.02 0.02) = 0.000% HA ALA 84 - QG2 ILE 119 15.86 +/- 0.63 0.001% * 0.2293% (0.78 0.02 0.02) = 0.000% HB2 TRP 49 - QG2 ILE 119 21.75 +/- 0.44 0.000% * 0.2872% (0.98 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1510 (2.03, 0.96, 17.56 ppm): 8 chemical-shift based assignments, quality = 0.726, support = 6.31, residual support = 257.8: * O T HB ILE 119 - QG2 ILE 119 2.12 +/- 0.01 99.927% * 98.2770% (0.73 6.31 257.78) = 100.000% kept HB3 PRO 68 - QG2 ILE 119 7.40 +/- 0.64 0.064% * 0.2600% (0.61 0.02 0.02) = 0.000% HG3 GLN 30 - QG2 ILE 119 14.40 +/- 0.85 0.001% * 0.4287% (1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QG2 ILE 119 13.96 +/- 0.33 0.001% * 0.3581% (0.84 0.02 0.02) = 0.000% HB2 GLN 30 - QG2 ILE 119 13.74 +/- 0.61 0.001% * 0.3113% (0.73 0.02 0.02) = 0.000% HB VAL 108 - QG2 ILE 119 13.41 +/- 0.29 0.002% * 0.1609% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 111 - QG2 ILE 119 12.25 +/- 0.33 0.003% * 0.0848% (0.20 0.02 0.02) = 0.000% HB2 ARG+ 54 - QG2 ILE 119 16.30 +/- 0.37 0.000% * 0.1192% (0.28 0.02 0.02) = 0.000% Distance limit 3.30 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): 8 chemical-shift based assignments, quality = 1.0, support = 6.36, residual support = 257.8: * O T HG12 ILE 119 - QG2 ILE 119 3.11 +/- 0.07 98.934% * 98.9769% (1.00 6.36 257.78) = 99.998% kept HB3 PHE 72 - QG2 ILE 119 7.27 +/- 0.33 0.649% * 0.1698% (0.55 0.02 7.47) = 0.001% HB2 ASP- 44 - QG2 ILE 119 8.21 +/- 0.69 0.331% * 0.1167% (0.38 0.02 0.02) = 0.000% QG GLU- 15 - QG2 ILE 119 11.15 +/- 0.80 0.055% * 0.0733% (0.24 0.02 0.02) = 0.000% QG GLU- 14 - QG2 ILE 119 12.66 +/- 0.92 0.025% * 0.1336% (0.43 0.02 0.02) = 0.000% HB2 GLU- 29 - QG2 ILE 119 18.43 +/- 0.49 0.002% * 0.1886% (0.61 0.02 0.02) = 0.000% QG GLN 90 - QG2 ILE 119 18.90 +/- 0.61 0.002% * 0.2074% (0.67 0.02 0.02) = 0.000% HG3 MET 92 - QG2 ILE 119 18.83 +/- 0.75 0.002% * 0.1336% (0.43 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): 4 chemical-shift based assignments, quality = 1.0, support = 5.96, residual support = 257.8: * O T HG13 ILE 119 - QG2 ILE 119 2.67 +/- 0.33 99.846% * 99.4463% (1.00 5.96 257.78) = 100.000% kept HD3 LYS+ 112 - QG2 ILE 119 8.38 +/- 0.45 0.137% * 0.0786% (0.24 0.02 0.02) = 0.000% QB ALA 20 - QG2 ILE 119 12.55 +/- 0.43 0.012% * 0.1432% (0.43 0.02 0.02) = 0.000% HB3 LEU 31 - QG2 ILE 119 14.52 +/- 0.55 0.005% * 0.3318% (1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 1514 (1.02, 0.96, 17.56 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.75, residual support = 257.8: * T QD1 ILE 119 - QG2 ILE 119 1.88 +/- 0.26 99.979% * 99.6087% (0.92 5.75 257.78) = 100.000% kept HB2 LEU 104 - QG2 ILE 119 8.53 +/- 0.47 0.016% * 0.1827% (0.49 0.02 0.02) = 0.000% QG2 VAL 108 - QG2 ILE 119 11.34 +/- 0.60 0.002% * 0.1043% (0.28 0.02 0.02) = 0.000% HB VAL 75 - QG2 ILE 119 11.89 +/- 0.97 0.002% * 0.1043% (0.28 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1515 (3.69, 2.26, 30.83 ppm): 5 chemical-shift based assignments, quality = 0.997, support = 6.58, residual support = 250.1: * O T HA ILE 119 - HG12 ILE 119 3.44 +/- 0.26 95.265% * 57.3792% (1.00 6.62 257.78) = 96.505% kept T HA THR 118 - HG12 ILE 119 5.70 +/- 0.25 4.687% * 42.2310% (0.92 5.28 37.92) = 3.495% kept HA2 GLY 109 - HG12 ILE 119 12.72 +/- 0.30 0.041% * 0.0843% (0.49 0.02 0.02) = 0.000% HA ALA 84 - HG12 ILE 119 17.70 +/- 0.61 0.006% * 0.1356% (0.78 0.02 0.02) = 0.000% HB2 TRP 49 - HG12 ILE 119 23.40 +/- 0.48 0.001% * 0.1698% (0.98 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1516 (2.03, 2.26, 30.83 ppm): 8 chemical-shift based assignments, quality = 0.726, support = 6.05, residual support = 257.8: * O T HB ILE 119 - HG12 ILE 119 2.30 +/- 0.13 99.982% * 98.2028% (0.73 6.05 257.78) = 100.000% kept HB3 PRO 68 - HG12 ILE 119 12.40 +/- 0.71 0.005% * 0.2712% (0.61 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG12 ILE 119 11.24 +/- 0.49 0.008% * 0.0885% (0.20 0.02 0.02) = 0.000% HB VAL 108 - HG12 ILE 119 12.99 +/- 0.42 0.004% * 0.1678% (0.38 0.02 0.02) = 0.000% HB2 GLN 30 - HG12 ILE 119 17.95 +/- 0.88 0.001% * 0.3247% (0.73 0.02 0.02) = 0.000% HG3 GLN 30 - HG12 ILE 119 18.75 +/- 0.99 0.000% * 0.4472% (1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG12 ILE 119 18.69 +/- 0.46 0.000% * 0.3735% (0.84 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG12 ILE 119 16.90 +/- 0.45 0.001% * 0.1243% (0.28 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1517 (0.96, 2.26, 30.83 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.36, residual support = 257.8: * O T QG2 ILE 119 - HG12 ILE 119 3.11 +/- 0.07 99.945% * 99.4971% (1.00 6.36 257.78) = 100.000% kept QD1 ILE 103 - HG12 ILE 119 12.02 +/- 0.57 0.032% * 0.2759% (0.88 0.02 0.02) = 0.000% QD2 LEU 71 - HG12 ILE 119 12.72 +/- 0.59 0.023% * 0.2270% (0.73 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 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): 4 chemical-shift based assignments, quality = 1.0, support = 5.92, residual support = 257.8: * O T HG13 ILE 119 - HG12 ILE 119 1.75 +/- 0.00 99.982% * 99.4419% (1.00 5.92 257.78) = 100.000% kept HD3 LYS+ 112 - HG12 ILE 119 7.60 +/- 0.75 0.018% * 0.0792% (0.24 0.02 0.02) = 0.000% QB ALA 20 - HG12 ILE 119 15.19 +/- 0.36 0.000% * 0.1444% (0.43 0.02 0.02) = 0.000% HB3 LEU 31 - HG12 ILE 119 18.42 +/- 0.56 0.000% * 0.3345% (1.00 0.02 0.02) = 0.000% Distance limit 2.77 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 = 0.923, support = 5.59, residual support = 257.8: * O T QD1 ILE 119 - HG12 ILE 119 2.15 +/- 0.01 99.986% * 99.5977% (0.92 5.59 257.78) = 100.000% kept HB2 LEU 104 - HG12 ILE 119 10.87 +/- 0.49 0.006% * 0.1878% (0.49 0.02 0.02) = 0.000% QG2 VAL 108 - HG12 ILE 119 11.15 +/- 0.55 0.005% * 0.1073% (0.28 0.02 0.02) = 0.000% HB VAL 75 - HG12 ILE 119 13.55 +/- 1.13 0.002% * 0.1073% (0.28 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 1521 (3.69, 1.12, 30.83 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 6.24, residual support = 257.8: * O T HA ILE 119 - HG13 ILE 119 2.88 +/- 0.57 98.497% * 98.9936% (1.00 6.24 257.78) = 99.996% kept HA THR 118 - HG13 ILE 119 5.85 +/- 0.80 1.485% * 0.2928% (0.92 0.02 37.92) = 0.004% HA2 GLY 109 - HG13 ILE 119 13.29 +/- 0.76 0.014% * 0.1544% (0.49 0.02 0.02) = 0.000% HA ALA 84 - HG13 ILE 119 17.08 +/- 1.01 0.003% * 0.2483% (0.78 0.02 0.02) = 0.000% HB2 TRP 49 - HG13 ILE 119 23.62 +/- 0.44 0.001% * 0.3109% (0.98 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1522 (2.03, 1.12, 30.83 ppm): 8 chemical-shift based assignments, quality = 0.726, support = 5.65, residual support = 257.8: * O T HB ILE 119 - HG13 ILE 119 2.77 +/- 0.21 99.951% * 98.0795% (0.73 5.65 257.78) = 100.000% kept HB3 PRO 68 - HG13 ILE 119 12.07 +/- 0.95 0.016% * 0.2898% (0.61 0.02 0.02) = 0.000% HB VAL 108 - HG13 ILE 119 13.22 +/- 0.93 0.011% * 0.1793% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG13 ILE 119 12.25 +/- 0.55 0.015% * 0.0946% (0.20 0.02 0.02) = 0.000% HG3 GLN 30 - HG13 ILE 119 17.79 +/- 1.05 0.002% * 0.4778% (1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG13 ILE 119 16.97 +/- 0.76 0.002% * 0.3470% (0.73 0.02 0.02) = 0.000% HB3 GLU- 100 - HG13 ILE 119 17.65 +/- 0.68 0.002% * 0.3991% (0.84 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG13 ILE 119 17.53 +/- 0.49 0.002% * 0.1329% (0.28 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1523 (0.96, 1.12, 30.83 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.96, residual support = 257.8: * O T QG2 ILE 119 - HG13 ILE 119 2.67 +/- 0.33 99.959% * 99.4635% (1.00 5.96 257.78) = 100.000% kept QD1 ILE 103 - HG13 ILE 119 11.41 +/- 1.15 0.028% * 0.2943% (0.88 0.02 0.02) = 0.000% QD2 LEU 71 - HG13 ILE 119 12.05 +/- 0.82 0.013% * 0.2422% (0.73 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.01 A, kept. Peak 1524 (2.26, 1.12, 30.83 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.92, residual support = 257.8: * O T HG12 ILE 119 - HG13 ILE 119 1.75 +/- 0.00 99.981% * 98.9002% (1.00 5.92 257.78) = 100.000% kept HB2 ASP- 44 - HG13 ILE 119 7.88 +/- 0.78 0.015% * 0.1255% (0.38 0.02 0.02) = 0.000% HB3 PHE 72 - HG13 ILE 119 9.91 +/- 0.78 0.004% * 0.1826% (0.55 0.02 7.47) = 0.000% QG GLU- 15 - HG13 ILE 119 15.26 +/- 1.33 0.000% * 0.0788% (0.24 0.02 0.02) = 0.000% QG GLU- 14 - HG13 ILE 119 16.78 +/- 1.42 0.000% * 0.1436% (0.43 0.02 0.02) = 0.000% QG GLN 90 - HG13 ILE 119 20.48 +/- 0.93 0.000% * 0.2230% (0.67 0.02 0.02) = 0.000% HG3 MET 92 - HG13 ILE 119 19.68 +/- 0.98 0.000% * 0.1436% (0.43 0.02 0.02) = 0.000% HB2 GLU- 29 - HG13 ILE 119 22.61 +/- 0.50 0.000% * 0.2028% (0.61 0.02 0.02) = 0.000% Distance limit 2.84 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 = 0.923, support = 5.21, residual support = 257.8: * O T QD1 ILE 119 - HG13 ILE 119 2.15 +/- 0.01 99.979% * 99.5679% (0.92 5.21 257.78) = 100.000% kept HB2 LEU 104 - HG13 ILE 119 10.02 +/- 1.02 0.012% * 0.2017% (0.49 0.02 0.02) = 0.000% QG2 VAL 108 - HG13 ILE 119 11.21 +/- 1.15 0.006% * 0.1152% (0.28 0.02 0.02) = 0.000% HB VAL 75 - HG13 ILE 119 12.95 +/- 1.21 0.003% * 0.1152% (0.28 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 1527 (3.69, 1.02, 16.06 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 5.75, residual support = 257.8: * T HA ILE 119 - QD1 ILE 119 2.86 +/- 0.64 98.624% * 98.9086% (0.92 5.75 257.78) = 99.996% kept HA THR 118 - QD1 ILE 119 5.95 +/- 0.73 1.327% * 0.3175% (0.85 0.02 37.92) = 0.004% HA2 GLY 109 - QD1 ILE 119 11.67 +/- 0.34 0.034% * 0.1674% (0.45 0.02 0.02) = 0.000% HA ALA 84 - QD1 ILE 119 13.81 +/- 0.42 0.013% * 0.2692% (0.72 0.02 0.02) = 0.000% HB2 TRP 49 - QD1 ILE 119 19.33 +/- 0.45 0.002% * 0.3372% (0.90 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1528 (2.03, 1.02, 16.06 ppm): 8 chemical-shift based assignments, quality = 0.67, support = 5.44, residual support = 257.8: * O T HB ILE 119 - QD1 ILE 119 2.93 +/- 0.19 99.795% * 98.0066% (0.67 5.44 257.78) = 99.999% kept HB3 PRO 68 - QD1 ILE 119 9.61 +/- 0.61 0.093% * 0.3008% (0.56 0.02 0.02) = 0.000% T HB VAL 108 - QD1 ILE 119 11.70 +/- 0.50 0.030% * 0.1861% (0.35 0.02 0.02) = 0.000% HB2 GLN 30 - QD1 ILE 119 13.07 +/- 0.69 0.015% * 0.3601% (0.67 0.02 0.02) = 0.000% HG3 GLN 30 - QD1 ILE 119 13.73 +/- 0.83 0.010% * 0.4960% (0.92 0.02 0.02) = 0.000% HB2 LYS+ 111 - QD1 ILE 119 10.97 +/- 0.45 0.040% * 0.0982% (0.18 0.02 0.02) = 0.000% HB3 GLU- 100 - QD1 ILE 119 14.30 +/- 0.58 0.009% * 0.4143% (0.77 0.02 0.02) = 0.000% HB2 ARG+ 54 - QD1 ILE 119 14.39 +/- 0.55 0.007% * 0.1379% (0.26 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 1529 (0.96, 1.02, 16.06 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 5.75, residual support = 257.8: * T QG2 ILE 119 - QD1 ILE 119 1.88 +/- 0.26 99.978% * 99.4436% (0.92 5.75 257.78) = 100.000% kept QD2 LEU 71 - QD1 ILE 119 9.03 +/- 0.49 0.012% * 0.2511% (0.67 0.02 0.02) = 0.000% QD1 ILE 103 - QD1 ILE 119 9.44 +/- 0.36 0.009% * 0.3052% (0.81 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1530 (2.26, 1.02, 16.06 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 5.59, residual support = 257.8: * O T HG12 ILE 119 - QD1 ILE 119 2.15 +/- 0.01 99.578% * 98.8375% (0.92 5.59 257.78) = 99.999% kept HB2 ASP- 44 - QD1 ILE 119 5.80 +/- 0.63 0.329% * 0.1326% (0.35 0.02 0.02) = 0.000% HB3 PHE 72 - QD1 ILE 119 7.03 +/- 0.29 0.085% * 0.1930% (0.50 0.02 7.47) = 0.000% QG GLU- 14 - QD1 ILE 119 13.08 +/- 1.00 0.002% * 0.1518% (0.40 0.02 0.02) = 0.000% QG GLU- 15 - QD1 ILE 119 11.71 +/- 0.56 0.004% * 0.0833% (0.22 0.02 0.02) = 0.000% QG GLN 90 - QD1 ILE 119 16.85 +/- 0.55 0.000% * 0.2357% (0.62 0.02 0.02) = 0.000% HG3 MET 92 - QD1 ILE 119 16.38 +/- 0.78 0.001% * 0.1518% (0.40 0.02 0.02) = 0.000% HB2 GLU- 29 - QD1 ILE 119 17.82 +/- 0.40 0.000% * 0.2143% (0.56 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 1531 (1.12, 1.02, 16.06 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.21, residual support = 257.8: * O T HG13 ILE 119 - QD1 ILE 119 2.15 +/- 0.01 99.915% * 99.3662% (0.92 5.21 257.78) = 100.000% kept HD3 LYS+ 112 - QD1 ILE 119 7.30 +/- 0.67 0.078% * 0.0900% (0.22 0.02 0.02) = 0.000% QB ALA 20 - QD1 ILE 119 11.33 +/- 0.44 0.005% * 0.1640% (0.40 0.02 0.02) = 0.000% HB3 LEU 31 - QD1 ILE 119 13.75 +/- 0.45 0.001% * 0.3798% (0.92 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 (0.85) 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): 5 chemical-shift based assignments, quality = 0.882, support = 1.93, residual support = 10.4: * O T QB ALA 120 - HA ALA 120 2.11 +/- 0.00 99.972% * 97.3631% (0.88 1.93 10.44) = 100.000% kept HB3 LEU 40 - HA ALA 120 10.47 +/- 0.50 0.007% * 1.1352% (1.00 0.02 0.02) = 0.000% HG LEU 67 - HA ALA 120 9.80 +/- 1.69 0.018% * 0.2690% (0.24 0.02 0.02) = 0.000% HG LEU 115 - HA ALA 120 12.04 +/- 0.58 0.003% * 1.0069% (0.88 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA ALA 120 19.50 +/- 0.85 0.000% * 0.2258% (0.20 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 1535 (3.95, 1.48, 18.41 ppm): 8 chemical-shift based assignments, quality = 0.87, support = 1.99, residual support = 10.2: * O T HA ALA 120 - QB ALA 120 2.11 +/- 0.00 97.275% * 46.4659% (0.88 1.93 10.44) = 96.983% kept HA LYS+ 121 - QB ALA 120 3.83 +/- 0.02 2.719% * 51.7025% (0.48 3.94 1.16) = 3.016% kept HA LYS+ 65 - QB ALA 120 11.95 +/- 0.46 0.003% * 0.2624% (0.48 0.02 0.02) = 0.000% HA2 GLY 16 - QB ALA 120 13.04 +/- 0.60 0.002% * 0.3205% (0.59 0.02 0.02) = 0.000% HB THR 94 - QB ALA 120 16.22 +/- 0.44 0.000% * 0.3205% (0.59 0.02 0.02) = 0.000% QB SER 48 - QB ALA 120 21.54 +/- 0.47 0.000% * 0.4014% (0.74 0.02 0.02) = 0.000% QB SER 85 - QB ALA 120 21.33 +/- 0.28 0.000% * 0.3205% (0.59 0.02 0.02) = 0.000% HA2 GLY 51 - QB ALA 120 21.60 +/- 0.68 0.000% * 0.2064% (0.38 0.02 0.02) = 0.000% Distance limit 2.86 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 (0.78) kept Peak 1537 (3.94, 3.94, 58.66 ppm): 1 diagonal assignment: * HA LYS+ 121 - HA LYS+ 121 (1.00) kept Peak 1538 (1.66, 3.94, 58.66 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 8.29, residual support = 317.9: * O T HB2 LYS+ 121 - HA LYS+ 121 2.89 +/- 0.01 99.985% * 99.2117% (1.00 8.29 317.89) = 100.000% kept T QD LYS+ 38 - HA LYS+ 121 13.83 +/- 0.73 0.009% * 0.1873% (0.78 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 121 17.57 +/- 0.50 0.002% * 0.2381% (1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 121 16.25 +/- 0.86 0.003% * 0.0564% (0.24 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 121 22.78 +/- 0.40 0.000% * 0.2288% (0.96 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 121 21.06 +/- 1.16 0.001% * 0.0777% (0.32 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 1539 (1.15, 3.94, 58.66 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 7.3, residual support = 317.9: * O T HG2 LYS+ 121 - HA LYS+ 121 2.14 +/- 0.12 99.990% * 99.5526% (1.00 7.30 317.89) = 100.000% kept QG2 VAL 107 - HA LYS+ 121 10.43 +/- 0.28 0.008% * 0.2279% (0.84 0.02 0.02) = 0.000% HG13 ILE 103 - HA LYS+ 121 13.79 +/- 0.64 0.002% * 0.0540% (0.20 0.02 0.02) = 0.000% QB ALA 20 - HA LYS+ 121 20.91 +/- 0.35 0.000% * 0.1655% (0.61 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 1540 (0.80, 3.94, 58.66 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.7, residual support = 317.9: * O T HG3 LYS+ 121 - HA LYS+ 121 3.44 +/- 0.05 98.563% * 99.8443% (1.00 6.70 317.89) = 99.999% kept QD2 LEU 123 - HA LYS+ 121 7.07 +/- 0.37 1.409% * 0.0590% (0.20 0.02 2.31) = 0.001% QD1 ILE 56 - HA LYS+ 121 13.53 +/- 0.65 0.028% * 0.0967% (0.32 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 1541 (1.50, 3.94, 58.66 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 7.27, residual support = 317.9: * T HD2 LYS+ 121 - HA LYS+ 121 3.17 +/- 0.06 99.979% * 99.1662% (1.00 7.27 317.89) = 100.000% kept T QD LYS+ 66 - HA LYS+ 121 13.75 +/- 0.81 0.016% * 0.1655% (0.61 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA LYS+ 121 18.31 +/- 0.46 0.003% * 0.2674% (0.98 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 121 20.62 +/- 0.46 0.001% * 0.2519% (0.92 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 121 21.88 +/- 0.65 0.001% * 0.1490% (0.55 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 1542 (2.75, 3.94, 58.66 ppm): 4 chemical-shift based assignments, quality = 0.988, support = 6.68, residual support = 308.4: * QE LYS+ 121 - HA LYS+ 121 3.45 +/- 1.27 94.007% * 63.9495% (1.00 6.72 317.89) = 96.544% kept HB3 HIS 122 - HA LYS+ 121 6.53 +/- 0.15 5.988% * 35.9374% (0.67 5.66 43.09) = 3.456% kept HG2 GLN 30 - HA LYS+ 121 22.17 +/- 0.69 0.004% * 0.0818% (0.43 0.02 0.02) = 0.000% HB3 ASN 28 - HA LYS+ 121 26.78 +/- 0.49 0.001% * 0.0313% (0.16 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 1543 (3.94, 1.66, 32.89 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 8.29, residual support = 317.9: * O T HA LYS+ 121 - HB2 LYS+ 121 2.89 +/- 0.01 96.416% * 99.0311% (1.00 8.29 317.89) = 99.995% kept QB SER 117 - HB2 LYS+ 121 5.77 +/- 0.34 1.661% * 0.1593% (0.67 0.02 0.02) = 0.003% HA ALA 120 - HB2 LYS+ 121 5.55 +/- 0.01 1.920% * 0.1304% (0.55 0.02 1.16) = 0.003% HB THR 94 - HB2 LYS+ 121 16.46 +/- 0.54 0.003% * 0.2342% (0.98 0.02 0.02) = 0.000% QB SER 48 - HB2 LYS+ 121 24.34 +/- 0.41 0.000% * 0.2108% (0.88 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 LYS+ 121 25.91 +/- 0.72 0.000% * 0.2342% (0.98 0.02 0.02) = 0.000% Distance limit 3.65 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): 4 chemical-shift based assignments, quality = 1.0, support = 7.74, residual support = 317.9: * O T HG2 LYS+ 121 - HB2 LYS+ 121 3.03 +/- 0.02 99.685% * 99.5783% (1.00 7.74 317.89) = 99.999% kept QG2 VAL 107 - HB2 LYS+ 121 8.10 +/- 0.30 0.282% * 0.2148% (0.84 0.02 0.02) = 0.001% HG13 ILE 103 - HB2 LYS+ 121 11.68 +/- 0.60 0.032% * 0.0509% (0.20 0.02 0.02) = 0.000% QB ALA 20 - HB2 LYS+ 121 19.77 +/- 0.31 0.001% * 0.1560% (0.61 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 1546 (0.80, 1.66, 32.89 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 7.18, residual support = 317.9: * O T HG3 LYS+ 121 - HB2 LYS+ 121 2.64 +/- 0.08 99.856% * 99.8546% (1.00 7.18 317.89) = 100.000% kept QD2 LEU 123 - HB2 LYS+ 121 8.02 +/- 0.11 0.129% * 0.0551% (0.20 0.02 2.31) = 0.000% QD1 ILE 56 - HB2 LYS+ 121 11.52 +/- 0.66 0.015% * 0.0904% (0.32 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 1547 (1.50, 1.66, 32.89 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 7.7, residual support = 317.9: * O T HD2 LYS+ 121 - HB2 LYS+ 121 2.20 +/- 0.10 99.998% * 99.2128% (1.00 7.70 317.89) = 100.000% kept T QD LYS+ 66 - HB2 LYS+ 121 13.82 +/- 0.84 0.002% * 0.1562% (0.61 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HB2 LYS+ 121 17.86 +/- 0.52 0.000% * 0.2525% (0.98 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LYS+ 121 19.97 +/- 0.38 0.000% * 0.2378% (0.92 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HB2 LYS+ 121 20.41 +/- 0.58 0.000% * 0.1407% (0.55 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 1548 (2.75, 1.66, 32.89 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 7.18, residual support = 317.9: * QE LYS+ 121 - HB2 LYS+ 121 3.25 +/- 0.15 98.363% * 99.6500% (1.00 7.18 317.89) = 99.997% kept HB3 HIS 122 - HB2 LYS+ 121 6.50 +/- 0.20 1.635% * 0.1851% (0.67 0.02 43.09) = 0.003% HG2 GLN 30 - HB2 LYS+ 121 21.44 +/- 0.76 0.001% * 0.1192% (0.43 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 LYS+ 121 25.69 +/- 0.44 0.000% * 0.0457% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1549 (3.94, 1.15, 24.39 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 7.3, residual support = 317.9: * O T HA LYS+ 121 - HG2 LYS+ 121 2.14 +/- 0.12 99.825% * 98.9006% (1.00 7.30 317.89) = 100.000% kept HA ALA 120 - HG2 LYS+ 121 6.71 +/- 0.13 0.107% * 0.1480% (0.55 0.02 1.16) = 0.000% QB SER 117 - HG2 LYS+ 121 7.39 +/- 0.45 0.067% * 0.1808% (0.67 0.02 0.02) = 0.000% HB THR 94 - HG2 LYS+ 121 18.99 +/- 0.63 0.000% * 0.2657% (0.98 0.02 0.02) = 0.000% QB SER 48 - HG2 LYS+ 121 26.87 +/- 0.40 0.000% * 0.2392% (0.88 0.02 0.02) = 0.000% HA2 GLY 51 - HG2 LYS+ 121 28.85 +/- 0.76 0.000% * 0.2657% (0.98 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1550 (1.66, 1.15, 24.39 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 7.74, residual support = 317.9: * O T HB2 LYS+ 121 - HG2 LYS+ 121 3.03 +/- 0.02 99.983% * 99.1565% (1.00 7.74 317.89) = 100.000% kept QD LYS+ 38 - HG2 LYS+ 121 14.41 +/- 0.73 0.009% * 0.2004% (0.78 0.02 0.02) = 0.000% QD LYS+ 65 - HG2 LYS+ 121 19.23 +/- 0.48 0.002% * 0.2548% (1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HG2 LYS+ 121 15.87 +/- 0.95 0.005% * 0.0604% (0.24 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 121 23.16 +/- 0.45 0.001% * 0.2448% (0.96 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG2 LYS+ 121 22.18 +/- 1.16 0.001% * 0.0831% (0.32 0.02 0.02) = 0.000% Distance limit 4.06 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): 3 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 317.9: * O T HG3 LYS+ 121 - HG2 LYS+ 121 1.75 +/- 0.00 99.993% * 99.8348% (1.00 6.31 317.89) = 100.000% kept QD2 LEU 123 - HG2 LYS+ 121 8.82 +/- 0.44 0.007% * 0.0626% (0.20 0.02 2.31) = 0.000% QD1 ILE 56 - HG2 LYS+ 121 13.80 +/- 0.69 0.000% * 0.1027% (0.32 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 1553 (1.50, 1.15, 24.39 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 6.98, residual support = 317.9: * O T HD2 LYS+ 121 - HG2 LYS+ 121 2.93 +/- 0.07 99.993% * 99.1322% (1.00 6.98 317.89) = 100.000% kept T QD LYS+ 66 - HG2 LYS+ 121 15.44 +/- 0.83 0.005% * 0.1722% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG2 LYS+ 121 20.15 +/- 0.48 0.001% * 0.2783% (0.98 0.02 0.02) = 0.000% QG2 THR 26 - HG2 LYS+ 121 21.61 +/- 0.46 0.001% * 0.2621% (0.92 0.02 0.02) = 0.000% HB2 LYS+ 74 - HG2 LYS+ 121 23.12 +/- 0.58 0.000% * 0.1551% (0.55 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 1554 (2.75, 1.15, 24.39 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.3, residual support = 317.9: * O QE LYS+ 121 - HG2 LYS+ 121 2.93 +/- 0.44 99.675% * 99.6012% (1.00 6.30 317.89) = 99.999% kept HB3 HIS 122 - HG2 LYS+ 121 7.95 +/- 0.11 0.324% * 0.2109% (0.67 0.02 43.09) = 0.001% HG2 GLN 30 - HG2 LYS+ 121 23.28 +/- 0.77 0.001% * 0.1358% (0.43 0.02 0.02) = 0.000% HB3 ASN 28 - HG2 LYS+ 121 27.38 +/- 0.53 0.000% * 0.0520% (0.16 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 1555 (3.94, 0.80, 24.39 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.7, residual support = 317.9: * O T HA LYS+ 121 - HG3 LYS+ 121 3.44 +/- 0.05 97.311% * 98.8040% (1.00 6.70 317.89) = 99.995% kept QB SER 117 - HG3 LYS+ 121 6.83 +/- 0.49 1.824% * 0.1967% (0.67 0.02 0.02) = 0.004% HA ALA 120 - HG3 LYS+ 121 7.57 +/- 0.06 0.858% * 0.1610% (0.55 0.02 1.16) = 0.001% HB THR 94 - HG3 LYS+ 121 17.57 +/- 0.68 0.006% * 0.2890% (0.98 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 121 25.79 +/- 0.42 0.001% * 0.2602% (0.88 0.02 0.02) = 0.000% HA2 GLY 51 - HG3 LYS+ 121 27.85 +/- 0.87 0.000% * 0.2890% (0.98 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 1556 (1.66, 0.80, 24.39 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 7.18, residual support = 317.9: * O T HB2 LYS+ 121 - HG3 LYS+ 121 2.64 +/- 0.08 99.992% * 99.0902% (1.00 7.18 317.89) = 100.000% kept QD LYS+ 38 - HG3 LYS+ 121 14.95 +/- 0.76 0.003% * 0.2162% (0.78 0.02 0.02) = 0.000% QD LYS+ 102 - HG3 LYS+ 121 15.19 +/- 0.91 0.003% * 0.0651% (0.24 0.02 0.02) = 0.000% QD LYS+ 65 - HG3 LYS+ 121 19.53 +/- 0.43 0.001% * 0.2748% (1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 121 22.27 +/- 0.50 0.000% * 0.2640% (0.96 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 121 21.66 +/- 1.18 0.000% * 0.0897% (0.32 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 1557 (1.15, 0.80, 24.39 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 317.9: * O T HG2 LYS+ 121 - HG3 LYS+ 121 1.75 +/- 0.00 99.994% * 99.4833% (1.00 6.31 317.89) = 100.000% kept QG2 VAL 107 - HG3 LYS+ 121 9.22 +/- 0.37 0.005% * 0.2632% (0.84 0.02 0.02) = 0.000% HG13 ILE 103 - HG3 LYS+ 121 12.12 +/- 0.78 0.001% * 0.0624% (0.20 0.02 0.02) = 0.000% QB ALA 20 - HG3 LYS+ 121 21.63 +/- 0.31 0.000% * 0.1911% (0.61 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 1558 (0.80, 0.80, 24.39 ppm): 1 diagonal assignment: * HG3 LYS+ 121 - HG3 LYS+ 121 (1.00) kept Peak 1559 (1.50, 0.80, 24.39 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 317.9: * O T HD2 LYS+ 121 - HG3 LYS+ 121 2.82 +/- 0.10 99.995% * 99.0402% (1.00 6.31 317.89) = 100.000% kept T QD LYS+ 66 - HG3 LYS+ 121 15.95 +/- 0.86 0.003% * 0.1905% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG3 LYS+ 121 20.43 +/- 0.47 0.001% * 0.3078% (0.98 0.02 0.02) = 0.000% QG2 THR 26 - HG3 LYS+ 121 21.48 +/- 0.46 0.001% * 0.2899% (0.92 0.02 0.02) = 0.000% HB2 LYS+ 74 - HG3 LYS+ 121 22.72 +/- 0.54 0.000% * 0.1715% (0.55 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1560 (2.75, 0.80, 24.39 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 317.9: * O QE LYS+ 121 - HG3 LYS+ 121 2.62 +/- 0.69 99.788% * 99.5804% (1.00 5.98 317.89) = 100.000% kept HB3 HIS 122 - HG3 LYS+ 121 8.29 +/- 0.14 0.211% * 0.2220% (0.67 0.02 43.09) = 0.000% HG2 GLN 30 - HG3 LYS+ 121 23.13 +/- 0.82 0.001% * 0.1429% (0.43 0.02 0.02) = 0.000% HB3 ASN 28 - HG3 LYS+ 121 26.90 +/- 0.56 0.000% * 0.0547% (0.16 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1561 (3.94, 1.50, 29.95 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 7.27, residual support = 317.8: * T HA LYS+ 121 - HD2 LYS+ 121 3.17 +/- 0.06 88.067% * 98.7684% (1.00 7.27 317.89) = 99.977% kept QB SER 117 - HD2 LYS+ 121 4.81 +/- 0.47 9.086% * 0.1813% (0.67 0.02 0.02) = 0.019% HA ALA 120 - HD2 LYS+ 121 5.69 +/- 0.14 2.645% * 0.1484% (0.55 0.02 1.16) = 0.005% HA ALA 120 - QD LYS+ 66 9.58 +/- 0.81 0.135% * 0.0140% (0.05 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 66 11.47 +/- 0.96 0.046% * 0.0171% (0.06 0.02 0.02) = 0.000% HB THR 94 - HD2 LYS+ 121 17.73 +/- 0.64 0.003% * 0.2664% (0.98 0.02 0.02) = 0.000% T HA LYS+ 121 - QD LYS+ 66 13.75 +/- 0.81 0.014% * 0.0256% (0.09 0.02 0.02) = 0.000% QB SER 48 - HD2 LYS+ 121 25.41 +/- 0.45 0.000% * 0.2398% (0.88 0.02 0.02) = 0.000% HA2 GLY 51 - HD2 LYS+ 121 26.52 +/- 0.82 0.000% * 0.2664% (0.98 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 66 20.66 +/- 1.02 0.001% * 0.0251% (0.09 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 66 20.86 +/- 1.03 0.001% * 0.0251% (0.09 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 66 22.45 +/- 0.95 0.001% * 0.0226% (0.08 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): 12 chemical-shift based assignments, quality = 1.0, support = 7.7, residual support = 317.9: * O T HB2 LYS+ 121 - HD2 LYS+ 121 2.20 +/- 0.10 99.106% * 99.0489% (1.00 7.70 317.89) = 100.000% kept T QD LYS+ 65 - QD LYS+ 66 5.02 +/- 0.64 0.889% * 0.0241% (0.09 0.02 27.15) = 0.000% T QD LYS+ 38 - HD2 LYS+ 121 16.28 +/- 0.65 0.001% * 0.2013% (0.78 0.02 0.02) = 0.000% T QD LYS+ 65 - HD2 LYS+ 121 17.85 +/- 0.52 0.000% * 0.2559% (1.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - QD LYS+ 66 13.82 +/- 0.84 0.002% * 0.0242% (0.09 0.02 0.02) = 0.000% T QD LYS+ 102 - HD2 LYS+ 121 17.03 +/- 0.82 0.000% * 0.0606% (0.24 0.02 0.02) = 0.000% HB VAL 83 - HD2 LYS+ 121 22.86 +/- 0.41 0.000% * 0.2458% (0.96 0.02 0.02) = 0.000% HD2 LYS+ 74 - HD2 LYS+ 121 20.87 +/- 1.19 0.000% * 0.0835% (0.32 0.02 0.02) = 0.000% HD2 LYS+ 74 - QD LYS+ 66 14.63 +/- 1.30 0.001% * 0.0079% (0.03 0.02 0.02) = 0.000% T QD LYS+ 38 - QD LYS+ 66 18.77 +/- 0.50 0.000% * 0.0190% (0.07 0.02 0.02) = 0.000% HB VAL 83 - QD LYS+ 66 22.31 +/- 0.86 0.000% * 0.0232% (0.09 0.02 0.02) = 0.000% T QD LYS+ 102 - QD LYS+ 66 22.30 +/- 0.97 0.000% * 0.0057% (0.02 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): 8 chemical-shift based assignments, quality = 1.0, support = 6.98, residual support = 317.9: * O T HG2 LYS+ 121 - HD2 LYS+ 121 2.93 +/- 0.07 99.783% * 99.4620% (1.00 6.98 317.89) = 100.000% kept QG2 VAL 107 - HD2 LYS+ 121 8.47 +/- 0.30 0.176% * 0.2380% (0.84 0.02 0.02) = 0.000% HG13 ILE 103 - HD2 LYS+ 121 13.51 +/- 0.64 0.011% * 0.0564% (0.20 0.02 0.02) = 0.000% QG2 VAL 107 - QD LYS+ 66 12.74 +/- 0.95 0.017% * 0.0224% (0.08 0.02 0.02) = 0.000% T HG2 LYS+ 121 - QD LYS+ 66 15.44 +/- 0.83 0.005% * 0.0268% (0.09 0.02 0.02) = 0.000% QB ALA 20 - HD2 LYS+ 121 21.20 +/- 0.34 0.001% * 0.1728% (0.61 0.02 0.02) = 0.000% QB ALA 20 - QD LYS+ 66 14.78 +/- 0.57 0.006% * 0.0163% (0.06 0.02 0.02) = 0.000% HG13 ILE 103 - QD LYS+ 66 20.15 +/- 0.85 0.001% * 0.0053% (0.02 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 1564 (0.80, 1.50, 29.95 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 317.9: * O T HG3 LYS+ 121 - HD2 LYS+ 121 2.82 +/- 0.10 99.061% * 99.7893% (1.00 6.31 317.89) = 100.000% kept QD2 LEU 123 - HD2 LYS+ 121 8.53 +/- 0.23 0.133% * 0.0626% (0.20 0.02 2.31) = 0.000% QD2 LEU 123 - QD LYS+ 66 6.59 +/- 0.77 0.757% * 0.0059% (0.02 0.02 0.02) = 0.000% QD1 ILE 56 - HD2 LYS+ 121 11.61 +/- 0.70 0.022% * 0.1027% (0.32 0.02 0.02) = 0.000% QD1 ILE 56 - QD LYS+ 66 11.56 +/- 0.94 0.024% * 0.0097% (0.03 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD LYS+ 66 15.95 +/- 0.86 0.003% * 0.0298% (0.09 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 1565 (1.50, 1.50, 29.95 ppm): 2 diagonal assignments: * HD2 LYS+ 121 - HD2 LYS+ 121 (1.00) kept QD LYS+ 66 - QD LYS+ 66 (0.06) kept Peak 1566 (2.75, 1.50, 29.95 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.29, residual support = 317.9: * O QE LYS+ 121 - HD2 LYS+ 121 2.22 +/- 0.07 99.958% * 99.5337% (1.00 6.29 317.89) = 100.000% kept HB3 HIS 122 - HD2 LYS+ 121 8.38 +/- 0.24 0.036% * 0.2110% (0.67 0.02 43.09) = 0.000% QE LYS+ 121 - QD LYS+ 66 13.43 +/- 1.38 0.002% * 0.0298% (0.09 0.02 0.02) = 0.000% HB3 HIS 122 - QD LYS+ 66 12.43 +/- 0.75 0.003% * 0.0199% (0.06 0.02 0.02) = 0.000% T HG2 GLN 30 - HD2 LYS+ 121 23.51 +/- 0.73 0.000% * 0.1359% (0.43 0.02 0.02) = 0.000% T HG2 GLN 30 - QD LYS+ 66 19.54 +/- 0.79 0.000% * 0.0128% (0.04 0.02 0.02) = 0.000% HB3 ASN 28 - HD2 LYS+ 121 27.85 +/- 0.45 0.000% * 0.0520% (0.16 0.02 0.02) = 0.000% HB3 ASN 28 - QD LYS+ 66 25.87 +/- 0.70 0.000% * 0.0049% (0.02 0.02 0.02) = 0.000% Distance limit 3.68 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 = 54.2: * O T HB2 HIS 122 - HA HIS 122 2.97 +/- 0.12 99.994% * 99.0981% (1.00 3.44 54.24) = 100.000% kept HA LYS+ 112 - HA HIS 122 15.21 +/- 0.39 0.006% * 0.4510% (0.78 0.02 0.02) = 0.000% HB THR 46 - HA HIS 122 21.21 +/- 0.81 0.001% * 0.4510% (0.78 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 1569 (2.76, 4.88, 56.57 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.43, residual support = 54.2: * O T HB3 HIS 122 - HA HIS 122 2.66 +/- 0.11 99.598% * 99.6129% (1.00 3.43 54.24) = 99.998% kept QE LYS+ 121 - HA HIS 122 6.88 +/- 0.64 0.402% * 0.3871% (0.67 0.02 43.09) = 0.002% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1570 (4.88, 3.45, 31.73 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 54.2: * O T HA HIS 122 - HB2 HIS 122 2.97 +/- 0.12 99.879% * 99.6486% (1.00 3.44 54.24) = 100.000% kept HA VAL 41 - HB2 HIS 122 9.12 +/- 0.40 0.121% * 0.3514% (0.61 0.02 0.02) = 0.000% Distance limit 3.80 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): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 54.2: * O T HB3 HIS 122 - HB2 HIS 122 1.75 +/- 0.00 99.979% * 99.6673% (1.00 4.00 54.24) = 100.000% kept QE LYS+ 121 - HB2 HIS 122 7.41 +/- 0.66 0.021% * 0.3327% (0.67 0.02 43.09) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 1573 (4.88, 2.76, 31.73 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.43, residual support = 54.2: * O T HA HIS 122 - HB3 HIS 122 2.66 +/- 0.11 99.883% * 99.6479% (1.00 3.43 54.24) = 100.000% kept HA VAL 41 - HB3 HIS 122 8.27 +/- 0.41 0.117% * 0.3521% (0.61 0.02 0.02) = 0.000% Distance limit 4.03 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 = 4.0, residual support = 54.2: * O T HB2 HIS 122 - HB3 HIS 122 1.75 +/- 0.00 100.000% * 99.2225% (1.00 4.00 54.24) = 100.000% kept HA LYS+ 112 - HB3 HIS 122 14.33 +/- 0.57 0.000% * 0.3887% (0.78 0.02 0.02) = 0.000% HB THR 46 - HB3 HIS 122 19.42 +/- 0.83 0.000% * 0.3887% (0.78 0.02 0.02) = 0.000% Distance limit 2.83 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): 8 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 196.5: * O T HB2 LEU 123 - HA LEU 123 2.97 +/- 0.17 99.943% * 98.6721% (1.00 6.00 196.50) = 100.000% kept QD LYS+ 38 - HA LEU 123 11.21 +/- 0.76 0.040% * 0.0914% (0.28 0.02 0.02) = 0.000% QD LYS+ 102 - HA LEU 123 16.71 +/- 0.93 0.003% * 0.2747% (0.84 0.02 0.02) = 0.000% HB2 LEU 73 - HA LEU 123 15.96 +/- 0.85 0.004% * 0.1234% (0.38 0.02 0.02) = 0.000% T QD LYS+ 106 - HA LEU 123 14.84 +/- 0.81 0.007% * 0.0541% (0.16 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LEU 123 21.17 +/- 0.71 0.001% * 0.2574% (0.78 0.02 0.02) = 0.000% HG3 PRO 93 - HA LEU 123 24.89 +/- 0.55 0.000% * 0.3273% (1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LEU 123 25.02 +/- 0.73 0.000% * 0.1995% (0.61 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 1578 (1.63, 4.38, 55.67 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.77, residual support = 196.5: * O T HB3 LEU 123 - HA LEU 123 2.53 +/- 0.06 99.996% * 99.0439% (1.00 5.77 196.50) = 100.000% kept QD LYS+ 33 - HA LEU 123 16.81 +/- 1.28 0.001% * 0.3431% (1.00 0.02 0.02) = 0.000% QB ALA 57 - HA LEU 123 16.08 +/- 0.33 0.002% * 0.2491% (0.73 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA LEU 123 21.78 +/- 0.62 0.000% * 0.2685% (0.78 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LEU 123 18.52 +/- 1.11 0.001% * 0.0954% (0.28 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1579 (1.85, 4.38, 55.67 ppm): 10 chemical-shift based assignments, quality = 0.522, support = 4.44, residual support = 151.8: * O T HG LEU 123 - HA LEU 123 3.52 +/- 0.57 57.541% * 69.5214% (0.43 5.42 196.50) = 77.107% kept HG3 PRO 68 - HA LEU 123 3.71 +/- 0.99 42.264% * 28.1004% (0.84 1.13 1.18) = 22.892% kept HB3 ASP- 105 - HA LEU 123 9.65 +/- 0.40 0.165% * 0.3984% (0.67 0.02 0.02) = 0.001% HB ILE 103 - HA LEU 123 16.69 +/- 0.55 0.006% * 0.4676% (0.78 0.02 0.02) = 0.000% QB LYS+ 33 - HA LEU 123 15.86 +/- 0.70 0.008% * 0.2908% (0.49 0.02 0.02) = 0.000% QB LYS+ 106 - HA LEU 123 14.37 +/- 0.25 0.014% * 0.1408% (0.24 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA LEU 123 25.15 +/- 0.71 0.000% * 0.4338% (0.73 0.02 0.02) = 0.000% HB3 PRO 52 - HA LEU 123 26.53 +/- 1.06 0.000% * 0.2566% (0.43 0.02 0.02) = 0.000% QB LYS+ 81 - HA LEU 123 25.03 +/- 0.54 0.000% * 0.1661% (0.28 0.02 0.02) = 0.000% HB3 GLN 90 - HA LEU 123 28.83 +/- 0.58 0.000% * 0.2242% (0.38 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 1580 (0.86, 4.38, 55.67 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 6.04, residual support = 196.4: * T QD1 LEU 123 - HA LEU 123 2.20 +/- 0.59 87.084% * 98.9620% (1.00 6.04 196.50) = 99.959% kept QG1 VAL 70 - HA LEU 123 3.77 +/- 0.56 12.885% * 0.2736% (0.84 0.02 0.02) = 0.041% HB3 LEU 104 - HA LEU 123 10.47 +/- 0.87 0.017% * 0.2185% (0.67 0.02 0.02) = 0.000% QD1 LEU 71 - HA LEU 123 11.51 +/- 0.75 0.011% * 0.3275% (1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HA LEU 123 13.95 +/- 1.03 0.003% * 0.2185% (0.67 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 3 structures by 0.07 A, kept. Peak 1581 (0.82, 4.38, 55.67 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.76, residual support = 196.5: * T QD2 LEU 123 - HA LEU 123 2.92 +/- 0.21 99.916% * 99.9168% (1.00 4.76 196.50) = 100.000% kept HG3 LYS+ 121 - HA LEU 123 9.65 +/- 0.08 0.084% * 0.0832% (0.20 0.02 2.31) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.04 A, kept. Peak 1582 (4.38, 1.68, 43.16 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 196.5: * O T HA LEU 123 - HB2 LEU 123 2.97 +/- 0.17 99.931% * 98.9848% (1.00 6.00 196.50) = 100.000% kept HA LYS+ 99 - HB2 LEU 123 13.15 +/- 0.56 0.014% * 0.2396% (0.73 0.02 0.02) = 0.000% HA LEU 40 - HB2 LEU 123 11.30 +/- 0.62 0.036% * 0.0778% (0.24 0.02 0.02) = 0.000% HA ASP- 113 - HB2 LEU 123 13.31 +/- 0.61 0.014% * 0.0778% (0.24 0.02 0.02) = 0.000% HA ILE 56 - HB2 LEU 123 17.70 +/- 0.64 0.002% * 0.3154% (0.96 0.02 0.02) = 0.000% HA ASN 35 - HB2 LEU 123 17.84 +/- 0.64 0.002% * 0.3046% (0.92 0.02 0.02) = 0.000% Distance limit 3.74 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): 10 chemical-shift based assignments, quality = 0.444, support = 5.18, residual support = 189.3: * O T HG LEU 123 - HB2 LEU 123 2.35 +/- 0.25 94.378% * 59.5959% (0.43 5.31 196.50) = 96.327% kept HG3 PRO 68 - HB2 LEU 123 5.02 +/- 1.02 5.596% * 38.3252% (0.84 1.76 1.18) = 3.673% kept HB3 ASP- 105 - HB2 LEU 123 9.93 +/- 0.60 0.023% * 0.3483% (0.67 0.02 0.02) = 0.000% T QB LYS+ 106 - HB2 LEU 123 14.38 +/- 0.44 0.002% * 0.1231% (0.24 0.02 0.02) = 0.000% HB ILE 103 - HB2 LEU 123 17.73 +/- 0.59 0.001% * 0.4087% (0.78 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 LEU 123 18.32 +/- 0.69 0.000% * 0.2542% (0.49 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 LEU 123 24.39 +/- 0.83 0.000% * 0.3792% (0.73 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 LEU 123 25.62 +/- 1.17 0.000% * 0.2243% (0.43 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 LEU 123 26.15 +/- 0.53 0.000% * 0.1452% (0.28 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 LEU 123 29.41 +/- 0.56 0.000% * 0.1960% (0.38 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 1586 (0.86, 1.68, 43.16 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.93, residual support = 196.5: * O T QD1 LEU 123 - HB2 LEU 123 2.77 +/- 0.27 97.986% * 98.9433% (1.00 5.94 196.50) = 99.994% kept QG1 VAL 70 - HB2 LEU 123 5.82 +/- 0.54 1.978% * 0.2785% (0.84 0.02 0.02) = 0.006% HB3 LEU 104 - HB2 LEU 123 11.48 +/- 0.91 0.022% * 0.2224% (0.67 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 123 13.57 +/- 0.83 0.008% * 0.3334% (1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HB2 LEU 123 14.65 +/- 0.94 0.005% * 0.2224% (0.67 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1587 (0.82, 1.68, 43.16 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 196.5: * O T QD2 LEU 123 - HB2 LEU 123 2.96 +/- 0.19 99.805% * 99.9167% (1.00 4.75 196.50) = 100.000% kept HG3 LYS+ 121 - HB2 LEU 123 8.51 +/- 0.35 0.195% * 0.0833% (0.20 0.02 2.31) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1594 (4.38, 1.85, 26.16 ppm): 6 chemical-shift based assignments, quality = 0.43, support = 5.42, residual support = 196.5: * O T HA LEU 123 - HG LEU 123 3.52 +/- 0.57 99.731% * 98.8771% (0.43 5.42 196.50) = 100.000% kept HA LYS+ 99 - HG LEU 123 13.11 +/- 0.66 0.046% * 0.2650% (0.31 0.02 0.02) = 0.000% HA LEU 40 - HG LEU 123 11.05 +/- 0.76 0.131% * 0.0860% (0.10 0.02 0.02) = 0.000% HA ASP- 113 - HG LEU 123 12.64 +/- 0.92 0.070% * 0.0860% (0.10 0.02 0.02) = 0.000% HA ILE 56 - HG LEU 123 16.30 +/- 1.02 0.014% * 0.3489% (0.41 0.02 0.02) = 0.000% HA ASN 35 - HG LEU 123 17.89 +/- 0.76 0.007% * 0.3369% (0.40 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 1595 (1.68, 1.85, 26.16 ppm): 8 chemical-shift based assignments, quality = 0.43, support = 5.31, residual support = 196.5: * O T HB2 LEU 123 - HG LEU 123 2.35 +/- 0.25 99.993% * 98.5032% (0.43 5.31 196.50) = 100.000% kept QD LYS+ 38 - HG LEU 123 14.13 +/- 0.73 0.003% * 0.1031% (0.12 0.02 0.02) = 0.000% QD LYS+ 102 - HG LEU 123 18.39 +/- 0.91 0.001% * 0.3097% (0.36 0.02 0.02) = 0.000% HB2 LEU 73 - HG LEU 123 16.44 +/- 0.78 0.001% * 0.1391% (0.16 0.02 0.02) = 0.000% HD2 LYS+ 111 - HG LEU 123 18.52 +/- 0.88 0.000% * 0.2902% (0.34 0.02 0.02) = 0.000% QD LYS+ 106 - HG LEU 123 14.86 +/- 0.85 0.002% * 0.0610% (0.07 0.02 0.02) = 0.000% HG3 PRO 93 - HG LEU 123 23.33 +/- 1.08 0.000% * 0.3689% (0.43 0.02 0.02) = 0.000% HB3 MET 92 - HG LEU 123 23.89 +/- 1.21 0.000% * 0.2249% (0.26 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 1596 (1.63, 1.85, 26.16 ppm): 5 chemical-shift based assignments, quality = 0.43, support = 5.18, residual support = 196.5: * O T HB3 LEU 123 - HG LEU 123 2.74 +/- 0.11 99.991% * 98.9359% (0.43 5.18 196.50) = 100.000% kept QB ALA 57 - HG LEU 123 14.48 +/- 0.80 0.005% * 0.2773% (0.31 0.02 0.02) = 0.000% QD LYS+ 33 - HG LEU 123 18.74 +/- 1.48 0.001% * 0.3818% (0.43 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG LEU 123 19.16 +/- 0.89 0.001% * 0.2989% (0.34 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG LEU 123 17.62 +/- 1.19 0.002% * 0.1062% (0.12 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 1597 (1.85, 1.85, 26.16 ppm): 1 diagonal assignment: * HG LEU 123 - HG LEU 123 (0.18) kept Peak 1598 (0.86, 1.85, 26.16 ppm): 5 chemical-shift based assignments, quality = 0.43, support = 5.61, residual support = 196.5: * O T QD1 LEU 123 - HG LEU 123 2.12 +/- 0.01 98.992% * 98.8832% (0.43 5.61 196.50) = 99.997% kept QG1 VAL 70 - HG LEU 123 5.16 +/- 0.75 1.000% * 0.2943% (0.36 0.02 0.02) = 0.003% QD1 LEU 71 - HG LEU 123 12.70 +/- 1.19 0.003% * 0.3524% (0.43 0.02 0.02) = 0.000% HB3 LEU 104 - HG LEU 123 12.11 +/- 0.85 0.003% * 0.2350% (0.29 0.02 0.02) = 0.000% QG1 VAL 18 - HG LEU 123 13.13 +/- 1.27 0.002% * 0.2350% (0.29 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 1599 (0.82, 1.85, 26.16 ppm): 2 chemical-shift based assignments, quality = 0.43, support = 4.44, residual support = 196.5: * O T QD2 LEU 123 - HG LEU 123 2.12 +/- 0.01 99.988% * 99.9109% (0.43 4.44 196.50) = 100.000% kept HG3 LYS+ 121 - HG LEU 123 9.56 +/- 0.45 0.012% * 0.0891% (0.09 0.02 2.31) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 1600 (4.38, 0.86, 26.01 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.04, residual support = 196.5: * T HA LEU 123 - QD1 LEU 123 2.20 +/- 0.59 99.867% * 98.9920% (1.00 6.04 196.50) = 100.000% kept HA LYS+ 99 - QD1 LEU 123 9.44 +/- 0.85 0.026% * 0.2379% (0.73 0.02 0.02) = 0.000% HA LEU 40 - QD1 LEU 123 7.72 +/- 1.04 0.070% * 0.0772% (0.24 0.02 0.02) = 0.000% HA ASP- 113 - QD1 LEU 123 11.04 +/- 0.61 0.028% * 0.0772% (0.24 0.02 0.02) = 0.000% HA ILE 56 - QD1 LEU 123 13.43 +/- 0.78 0.006% * 0.3132% (0.96 0.02 0.02) = 0.000% HA ASN 35 - QD1 LEU 123 13.47 +/- 1.04 0.003% * 0.3024% (0.92 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 1601 (1.68, 0.86, 26.01 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.94, residual support = 196.5: * O T HB2 LEU 123 - QD1 LEU 123 2.77 +/- 0.27 99.908% * 98.6578% (1.00 5.94 196.50) = 100.000% kept QD LYS+ 38 - QD1 LEU 123 10.74 +/- 0.93 0.042% * 0.0924% (0.28 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 123 14.09 +/- 1.00 0.008% * 0.2777% (0.84 0.02 0.02) = 0.000% HB2 LEU 73 - QD1 LEU 123 12.49 +/- 0.90 0.015% * 0.1248% (0.38 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 123 11.55 +/- 0.70 0.023% * 0.0547% (0.16 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 123 15.65 +/- 0.96 0.003% * 0.2602% (0.78 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 123 18.79 +/- 0.91 0.001% * 0.3308% (1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 123 19.14 +/- 0.96 0.001% * 0.2016% (0.61 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.01 A, kept. Peak 1602 (1.63, 0.86, 26.01 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.8, residual support = 196.5: * O T HB3 LEU 123 - QD1 LEU 123 3.04 +/- 0.12 99.938% * 99.0481% (1.00 5.80 196.50) = 100.000% kept QB ALA 57 - QD1 LEU 123 11.66 +/- 0.70 0.035% * 0.2480% (0.73 0.02 0.02) = 0.000% QD LYS+ 33 - QD1 LEU 123 14.46 +/- 0.96 0.010% * 0.3416% (1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QD1 LEU 123 13.80 +/- 1.13 0.014% * 0.0950% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 111 - QD1 LEU 123 16.22 +/- 0.58 0.005% * 0.2673% (0.78 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.15 A, kept. Peak 1603 (1.85, 0.86, 26.01 ppm): 10 chemical-shift based assignments, quality = 0.447, support = 5.45, residual support = 188.1: * O T HG LEU 123 - QD1 LEU 123 2.12 +/- 0.01 93.079% * 60.9197% (0.43 5.61 196.50) = 95.714% kept HG3 PRO 68 - QD1 LEU 123 3.98 +/- 0.84 6.849% * 37.0683% (0.84 1.76 1.18) = 4.286% kept HB3 ASP- 105 - QD1 LEU 123 7.32 +/- 0.52 0.063% * 0.3371% (0.67 0.02 0.02) = 0.000% QB LYS+ 106 - QD1 LEU 123 10.98 +/- 0.47 0.005% * 0.1191% (0.24 0.02 0.02) = 0.000% HB ILE 103 - QD1 LEU 123 13.51 +/- 0.68 0.001% * 0.3956% (0.78 0.02 0.02) = 0.000% QB LYS+ 33 - QD1 LEU 123 13.62 +/- 1.15 0.002% * 0.2460% (0.49 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD1 LEU 123 18.77 +/- 1.04 0.000% * 0.3670% (0.73 0.02 0.02) = 0.000% HB3 PRO 52 - QD1 LEU 123 19.99 +/- 1.05 0.000% * 0.2171% (0.43 0.02 0.02) = 0.000% QB LYS+ 81 - QD1 LEU 123 19.85 +/- 0.95 0.000% * 0.1405% (0.28 0.02 0.02) = 0.000% HB3 GLN 90 - QD1 LEU 123 22.73 +/- 0.87 0.000% * 0.1897% (0.38 0.02 0.02) = 0.000% Distance limit 2.52 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): 2 chemical-shift based assignments, quality = 1.0, support = 4.91, residual support = 196.5: * O T QD2 LEU 123 - QD1 LEU 123 2.09 +/- 0.04 99.954% * 99.9195% (1.00 4.91 196.50) = 100.000% kept HG3 LYS+ 121 - QD1 LEU 123 7.63 +/- 0.43 0.046% * 0.0805% (0.20 0.02 2.31) = 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): 6 chemical-shift based assignments, quality = 1.0, support = 4.76, residual support = 196.5: * T HA LEU 123 - QD2 LEU 123 2.92 +/- 0.21 99.821% * 98.7225% (1.00 4.76 196.50) = 100.000% kept HA LEU 40 - QD2 LEU 123 9.30 +/- 0.80 0.108% * 0.0979% (0.24 0.02 0.02) = 0.000% HA LYS+ 99 - QD2 LEU 123 11.27 +/- 0.64 0.033% * 0.3015% (0.73 0.02 0.02) = 0.000% HA ILE 56 - QD2 LEU 123 14.57 +/- 0.90 0.007% * 0.3969% (0.96 0.02 0.02) = 0.000% HA ASP- 113 - QD2 LEU 123 11.87 +/- 0.60 0.025% * 0.0979% (0.24 0.02 0.02) = 0.000% HA ASN 35 - QD2 LEU 123 14.83 +/- 0.80 0.006% * 0.3833% (0.92 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.02 A, kept. Peak 1607 (1.68, 0.82, 23.66 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 196.5: * O T HB2 LEU 123 - QD2 LEU 123 2.96 +/- 0.19 99.933% * 98.3271% (1.00 4.75 196.50) = 100.000% kept QD LYS+ 38 - QD2 LEU 123 11.53 +/- 0.81 0.033% * 0.1152% (0.28 0.02 0.02) = 0.000% HB2 LEU 73 - QD2 LEU 123 13.45 +/- 0.84 0.013% * 0.1555% (0.38 0.02 0.02) = 0.000% QD LYS+ 102 - QD2 LEU 123 16.03 +/- 0.86 0.004% * 0.3461% (0.84 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD2 LEU 123 16.84 +/- 0.80 0.003% * 0.3243% (0.78 0.02 0.02) = 0.000% QD LYS+ 106 - QD2 LEU 123 13.79 +/- 0.69 0.011% * 0.0682% (0.16 0.02 0.02) = 0.000% HG3 PRO 93 - QD2 LEU 123 20.55 +/- 1.01 0.001% * 0.4123% (1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD2 LEU 123 21.19 +/- 1.07 0.001% * 0.2513% (0.61 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 1608 (1.63, 0.82, 23.66 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.49, residual support = 196.5: * O T HB3 LEU 123 - QD2 LEU 123 2.18 +/- 0.23 99.994% * 98.7745% (1.00 4.49 196.50) = 100.000% kept QB ALA 57 - QD2 LEU 123 12.67 +/- 0.78 0.003% * 0.3193% (0.73 0.02 0.02) = 0.000% QD LYS+ 33 - QD2 LEU 123 15.03 +/- 0.97 0.001% * 0.4397% (1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QD2 LEU 123 17.41 +/- 0.62 0.000% * 0.3442% (0.78 0.02 0.02) = 0.000% HD2 LYS+ 74 - QD2 LEU 123 14.82 +/- 1.16 0.001% * 0.1223% (0.28 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 1609 (1.85, 0.82, 23.66 ppm): 10 chemical-shift based assignments, quality = 0.534, support = 3.58, residual support = 146.1: * O T HG LEU 123 - QD2 LEU 123 2.12 +/- 0.01 57.788% * 65.8985% (0.43 4.44 196.50) = 74.215% kept HG3 PRO 68 - QD2 LEU 123 2.31 +/- 0.41 42.204% * 31.3503% (0.84 1.09 1.18) = 25.785% kept HB3 ASP- 105 - QD2 LEU 123 9.87 +/- 0.43 0.006% * 0.4609% (0.67 0.02 0.02) = 0.000% QB LYS+ 33 - QD2 LEU 123 14.34 +/- 0.98 0.001% * 0.3364% (0.49 0.02 0.02) = 0.000% HB ILE 103 - QD2 LEU 123 15.94 +/- 0.54 0.000% * 0.5409% (0.78 0.02 0.02) = 0.000% QB LYS+ 106 - QD2 LEU 123 13.19 +/- 0.45 0.001% * 0.1629% (0.24 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD2 LEU 123 19.62 +/- 1.13 0.000% * 0.5018% (0.73 0.02 0.02) = 0.000% HB3 PRO 52 - QD2 LEU 123 21.38 +/- 1.07 0.000% * 0.2968% (0.43 0.02 0.02) = 0.000% QB LYS+ 81 - QD2 LEU 123 21.50 +/- 0.91 0.000% * 0.1921% (0.28 0.02 0.02) = 0.000% HB3 GLN 90 - QD2 LEU 123 24.93 +/- 0.87 0.000% * 0.2594% (0.38 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 1610 (0.86, 0.82, 23.66 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.91, residual support = 196.4: * O T QD1 LEU 123 - QD2 LEU 123 2.09 +/- 0.04 92.808% * 98.7267% (1.00 4.91 196.50) = 99.974% kept QG1 VAL 70 - QD2 LEU 123 3.53 +/- 0.57 7.173% * 0.3356% (0.84 0.02 0.02) = 0.026% QD1 LEU 71 - QD2 LEU 123 9.89 +/- 0.91 0.010% * 0.4018% (1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD2 LEU 123 10.82 +/- 1.10 0.006% * 0.2680% (0.67 0.02 0.02) = 0.000% HB3 LEU 104 - QD2 LEU 123 11.23 +/- 0.66 0.004% * 0.2680% (0.67 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): 1 diagonal assignment: * HA ALA 124 - HA ALA 124 (1.00) kept Peak 1614 (1.35, 4.11, 54.16 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 1.0, residual support = 9.33: * O T QB ALA 124 - HA ALA 124 2.13 +/- 0.01 99.997% * 90.0257% (1.00 1.00 9.33) = 100.000% kept HB2 LEU 63 - HA ALA 124 13.44 +/- 0.51 0.002% * 1.4093% (0.78 0.02 0.02) = 0.000% HG LEU 98 - HA ALA 124 16.53 +/- 0.94 0.000% * 1.7213% (0.96 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ALA 124 19.38 +/- 1.03 0.000% * 1.6621% (0.92 0.02 0.02) = 0.000% T QB ALA 84 - HA ALA 124 22.64 +/- 0.78 0.000% * 1.5039% (0.84 0.02 0.02) = 0.000% HB2 LEU 31 - HA ALA 124 21.07 +/- 0.94 0.000% * 0.6758% (0.38 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 124 26.33 +/- 0.65 0.000% * 1.4093% (0.78 0.02 0.02) = 0.000% HB3 LEU 80 - HA ALA 124 25.80 +/- 0.71 0.000% * 1.0921% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 124 24.18 +/- 0.76 0.000% * 0.5006% (0.28 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1629 (1.35, 1.35, 20.20 ppm): 1 diagonal assignment: * QB ALA 124 - QB ALA 124 (1.00) kept Peak 1630 (4.11, 1.35, 20.20 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 1.0, residual support = 9.33: * O T HA ALA 124 - QB ALA 124 2.13 +/- 0.01 99.998% * 95.5821% (1.00 1.00 9.33) = 100.000% kept HA GLU- 36 - QB ALA 124 14.57 +/- 1.28 0.001% * 0.7175% (0.38 0.02 0.02) = 0.000% HA LEU 115 - QB ALA 124 14.48 +/- 0.47 0.001% * 0.3783% (0.20 0.02 0.02) = 0.000% HA ARG+ 54 - QB ALA 124 22.99 +/- 0.44 0.000% * 1.8275% (0.96 0.02 0.02) = 0.000% T HA ASN 28 - QB ALA 124 20.11 +/- 1.15 0.000% * 0.4507% (0.24 0.02 0.02) = 0.000% HA LYS+ 81 - QB ALA 124 24.70 +/- 0.91 0.000% * 1.0439% (0.55 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 1633 (1.63, 1.68, 43.16 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.58, residual support = 196.5: * O T HB3 LEU 123 - HB2 LEU 123 1.75 +/- 0.00 100.000% * 99.0108% (1.00 5.58 196.50) = 100.000% kept QB ALA 57 - HB2 LEU 123 15.80 +/- 0.42 0.000% * 0.2577% (0.73 0.02 0.02) = 0.000% T QD LYS+ 33 - HB2 LEU 123 19.29 +/- 1.29 0.000% * 0.3549% (1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HB2 LEU 123 19.78 +/- 0.47 0.000% * 0.2778% (0.78 0.02 0.02) = 0.000% HD2 LYS+ 74 - HB2 LEU 123 19.34 +/- 1.10 0.000% * 0.0987% (0.28 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): 8 chemical-shift based assignments, quality = 0.98, support = 5.58, residual support = 196.5: O T HB2 LEU 123 - HB3 LEU 123 1.75 +/- 0.00 99.999% * 98.5855% (0.98 5.58 196.50) = 100.000% kept QD LYS+ 38 - HB3 LEU 123 13.14 +/- 0.83 0.001% * 0.1353% (0.38 0.02 0.02) = 0.000% T QD LYS+ 102 - HB3 LEU 123 18.68 +/- 0.95 0.000% * 0.3328% (0.92 0.02 0.02) = 0.000% HB2 LEU 73 - HB3 LEU 123 17.69 +/- 0.86 0.000% * 0.1002% (0.28 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB3 LEU 123 20.52 +/- 0.71 0.000% * 0.2405% (0.67 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LEU 123 25.56 +/- 0.66 0.000% * 0.3588% (1.00 0.02 0.02) = 0.000% HB3 MET 92 - HB3 LEU 123 25.95 +/- 0.85 0.000% * 0.1755% (0.49 0.02 0.02) = 0.000% HB VAL 83 - HB3 LEU 123 23.42 +/- 0.71 0.000% * 0.0714% (0.20 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): 5 chemical-shift based assignments, quality = 1.0, support = 5.8, residual support = 196.5: * O T QD1 LEU 123 - HB3 LEU 123 3.04 +/- 0.12 94.806% * 98.9190% (1.00 5.80 196.50) = 99.984% kept QG1 VAL 70 - HB3 LEU 123 5.20 +/- 0.50 5.145% * 0.2849% (0.84 0.02 0.02) = 0.016% QD1 LEU 71 - HB3 LEU 123 13.01 +/- 0.84 0.017% * 0.3411% (1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB3 LEU 123 12.31 +/- 0.86 0.024% * 0.2275% (0.67 0.02 0.02) = 0.000% QG1 VAL 18 - HB3 LEU 123 14.67 +/- 0.96 0.008% * 0.2275% (0.67 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 1637 (0.82, 1.63, 43.16 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.49, residual support = 196.5: * O T QD2 LEU 123 - HB3 LEU 123 2.18 +/- 0.23 99.975% * 99.9120% (1.00 4.49 196.50) = 100.000% kept HG3 LYS+ 121 - HB3 LEU 123 9.93 +/- 0.43 0.025% * 0.0880% (0.20 0.02 2.31) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 1638 (1.85, 1.63, 43.16 ppm): 10 chemical-shift based assignments, quality = 0.477, support = 4.73, residual support = 173.5: * O T HG LEU 123 - HB3 LEU 123 2.74 +/- 0.11 78.543% * 65.6008% (0.43 5.18 196.50) = 88.235% kept T HG3 PRO 68 - HB3 LEU 123 3.70 +/- 0.68 21.434% * 32.0527% (0.84 1.30 1.18) = 11.765% kept HB3 ASP- 105 - HB3 LEU 123 11.06 +/- 0.47 0.019% * 0.3931% (0.67 0.02 0.02) = 0.000% HB ILE 103 - HB3 LEU 123 18.60 +/- 0.50 0.001% * 0.4613% (0.78 0.02 0.02) = 0.000% QB LYS+ 106 - HB3 LEU 123 15.48 +/- 0.29 0.002% * 0.1389% (0.24 0.02 0.02) = 0.000% T QB LYS+ 33 - HB3 LEU 123 17.86 +/- 0.84 0.001% * 0.2869% (0.49 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HB3 LEU 123 25.11 +/- 0.88 0.000% * 0.4280% (0.73 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 LEU 123 26.67 +/- 1.21 0.000% * 0.2532% (0.43 0.02 0.02) = 0.000% QB LYS+ 81 - HB3 LEU 123 26.63 +/- 0.66 0.000% * 0.1639% (0.28 0.02 0.02) = 0.000% HB3 GLN 90 - HB3 LEU 123 30.36 +/- 0.65 0.000% * 0.2212% (0.38 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 1639 (4.38, 1.63, 43.16 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.77, residual support = 196.5: * O T HA LEU 123 - HB3 LEU 123 2.53 +/- 0.06 99.976% * 98.9455% (1.00 5.77 196.50) = 100.000% kept HA LYS+ 99 - HB3 LEU 123 13.30 +/- 0.65 0.005% * 0.2489% (0.73 0.02 0.02) = 0.000% HA LEU 40 - HB3 LEU 123 11.25 +/- 0.69 0.014% * 0.0808% (0.24 0.02 0.02) = 0.000% HA ASN 35 - HB3 LEU 123 17.64 +/- 0.72 0.001% * 0.3164% (0.92 0.02 0.02) = 0.000% HA ASP- 113 - HB3 LEU 123 14.54 +/- 0.60 0.003% * 0.0808% (0.24 0.02 0.02) = 0.000% HA ILE 56 - HB3 LEU 123 18.66 +/- 0.74 0.001% * 0.3276% (0.96 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 1657 (1.50, 1.41, 29.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 317.9: * O HD2 LYS+ 121 - HD3 LYS+ 121 1.75 +/- 0.00 100.000% * 98.8629% (1.00 5.31 317.89) = 100.000% kept QD LYS+ 66 - HD3 LYS+ 121 15.04 +/- 0.89 0.000% * 0.2257% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 65 - HD3 LYS+ 121 20.11 +/- 0.53 0.000% * 0.3647% (0.98 0.02 0.02) = 0.000% QG2 THR 26 - HD3 LYS+ 121 22.75 +/- 0.43 0.000% * 0.3435% (0.92 0.02 0.02) = 0.000% HB2 LYS+ 74 - HD3 LYS+ 121 23.63 +/- 0.65 0.000% * 0.2032% (0.55 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): 4 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 317.9: * O HG2 LYS+ 121 - HD3 LYS+ 121 2.44 +/- 0.21 99.962% * 99.4806% (1.00 6.28 317.89) = 100.000% kept QG2 VAL 107 - HD3 LYS+ 121 9.55 +/- 0.40 0.035% * 0.2646% (0.84 0.02 0.02) = 0.000% HG13 ILE 103 - HD3 LYS+ 121 14.39 +/- 0.73 0.003% * 0.0627% (0.20 0.02 0.02) = 0.000% QB ALA 20 - HD3 LYS+ 121 22.51 +/- 0.34 0.000% * 0.1921% (0.61 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 1660 (0.80, 1.41, 29.95 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 317.9: * O HG3 LYS+ 121 - HD3 LYS+ 121 2.65 +/- 0.27 99.915% * 99.8255% (1.00 5.98 317.89) = 100.000% kept QD2 LEU 123 - HD3 LYS+ 121 9.29 +/- 0.52 0.076% * 0.0661% (0.20 0.02 2.31) = 0.000% QD1 ILE 56 - HD3 LYS+ 121 12.75 +/- 0.80 0.009% * 0.1084% (0.32 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1661 (1.66, 1.41, 29.95 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 7.11, residual support = 317.9: * O HB2 LYS+ 121 - HD3 LYS+ 121 3.46 +/- 0.05 99.979% * 99.0825% (1.00 7.11 317.89) = 100.000% kept QD LYS+ 38 - HD3 LYS+ 121 16.49 +/- 0.81 0.009% * 0.2180% (0.78 0.02 0.02) = 0.000% QD LYS+ 65 - HD3 LYS+ 121 19.12 +/- 0.56 0.004% * 0.2771% (1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HD3 LYS+ 121 17.47 +/- 0.90 0.006% * 0.0657% (0.24 0.02 0.02) = 0.000% HB VAL 83 - HD3 LYS+ 121 24.16 +/- 0.39 0.001% * 0.2663% (0.96 0.02 0.02) = 0.000% HD2 LYS+ 74 - HD3 LYS+ 121 22.49 +/- 1.21 0.001% * 0.0904% (0.32 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 1662 (2.75, 1.41, 29.95 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.96, residual support = 317.9: * O QE LYS+ 121 - HD3 LYS+ 121 2.47 +/- 0.11 99.966% * 99.5786% (1.00 5.96 317.89) = 100.000% kept HB3 HIS 122 - HD3 LYS+ 121 9.46 +/- 0.28 0.034% * 0.2229% (0.67 0.02 43.09) = 0.000% HG2 GLN 30 - HD3 LYS+ 121 24.75 +/- 0.75 0.000% * 0.1435% (0.43 0.02 0.02) = 0.000% HB3 ASN 28 - HD3 LYS+ 121 28.97 +/- 0.48 0.000% * 0.0550% (0.16 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 1663 (3.94, 1.41, 29.95 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.65, residual support = 317.8: * T HA LYS+ 121 - HD3 LYS+ 121 3.43 +/- 0.31 91.886% * 98.7957% (1.00 6.65 317.89) = 99.983% kept QB SER 117 - HD3 LYS+ 121 5.70 +/- 0.55 6.438% * 0.1980% (0.67 0.02 0.02) = 0.014% HA ALA 120 - HD3 LYS+ 121 6.71 +/- 0.32 1.672% * 0.1621% (0.55 0.02 1.16) = 0.003% HB THR 94 - HD3 LYS+ 121 18.97 +/- 0.72 0.004% * 0.2910% (0.98 0.02 0.02) = 0.000% QB SER 48 - HD3 LYS+ 121 26.71 +/- 0.52 0.000% * 0.2620% (0.88 0.02 0.02) = 0.000% HA2 GLY 51 - HD3 LYS+ 121 28.00 +/- 0.97 0.000% * 0.2910% (0.98 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): 5 chemical-shift based assignments, quality = 0.667, support = 0.02, residual support = 317.8: * O T HD2 LYS+ 121 - HB3 LYS+ 121 3.51 +/- 0.06 99.971% * 24.6553% (0.67 0.02 317.89) = 99.980% kept T QD LYS+ 66 - HB3 LYS+ 121 14.78 +/- 0.80 0.019% * 14.9542% (0.40 0.02 0.02) = 0.012% HG2 LYS+ 65 - HB3 LYS+ 121 18.69 +/- 0.56 0.004% * 24.1671% (0.65 0.02 0.02) = 0.004% QG2 THR 26 - HB3 LYS+ 121 19.61 +/- 0.45 0.003% * 22.7597% (0.62 0.02 0.02) = 0.003% HB2 LYS+ 74 - HB3 LYS+ 121 20.73 +/- 0.54 0.002% * 13.4636% (0.36 0.02 0.02) = 0.001% Distance limit 2.40 A violated in 20 structures by 1.11 A, eliminated. Peak unassigned. Peak 1666 (1.52, 1.52, 32.89 ppm): 1 diagonal assignment: * HB3 LYS+ 121 - HB3 LYS+ 121 (0.44) kept Peak 1667 (1.15, 1.52, 32.89 ppm): 4 chemical-shift based assignments, quality = 0.667, support = 7.72, residual support = 317.9: * O HG2 LYS+ 121 - HB3 LYS+ 121 2.64 +/- 0.08 99.915% * 99.5771% (0.67 7.72 317.89) = 100.000% kept QG2 VAL 107 - HB3 LYS+ 121 9.03 +/- 0.31 0.064% * 0.2154% (0.56 0.02 0.02) = 0.000% HG13 ILE 103 - HB3 LYS+ 121 11.06 +/- 0.68 0.020% * 0.0510% (0.13 0.02 0.02) = 0.000% QB ALA 20 - HB3 LYS+ 121 19.91 +/- 0.32 0.001% * 0.1564% (0.40 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1668 (0.80, 1.52, 32.89 ppm): 3 chemical-shift based assignments, quality = 0.667, support = 7.05, residual support = 317.9: * O HG3 LYS+ 121 - HB3 LYS+ 121 2.35 +/- 0.05 99.943% * 99.8519% (0.67 7.05 317.89) = 100.000% kept QD2 LEU 123 - HB3 LYS+ 121 8.31 +/- 0.17 0.052% * 0.0561% (0.13 0.02 2.31) = 0.000% QD1 ILE 56 - HB3 LYS+ 121 12.70 +/- 0.64 0.004% * 0.0920% (0.22 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1669 (1.66, 1.52, 32.89 ppm): 6 chemical-shift based assignments, quality = 0.667, support = 8.91, residual support = 317.9: * O T HB2 LYS+ 121 - HB3 LYS+ 121 1.75 +/- 0.00 99.999% * 99.2662% (0.67 8.91 317.89) = 100.000% kept QD LYS+ 38 - HB3 LYS+ 121 13.48 +/- 0.60 0.001% * 0.1744% (0.52 0.02 0.02) = 0.000% QD LYS+ 102 - HB3 LYS+ 121 14.17 +/- 0.80 0.000% * 0.0525% (0.16 0.02 0.02) = 0.000% QD LYS+ 65 - HB3 LYS+ 121 18.02 +/- 0.38 0.000% * 0.2216% (0.66 0.02 0.02) = 0.000% HB VAL 83 - HB3 LYS+ 121 20.55 +/- 0.45 0.000% * 0.2130% (0.64 0.02 0.02) = 0.000% HD2 LYS+ 74 - HB3 LYS+ 121 19.81 +/- 1.14 0.000% * 0.0723% (0.22 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 1670 (2.75, 1.52, 32.89 ppm): 4 chemical-shift based assignments, quality = 0.66, support = 7.0, residual support = 309.6: * QE LYS+ 121 - HB3 LYS+ 121 3.79 +/- 0.14 93.783% * 67.9598% (0.67 7.06 317.89) = 96.982% kept HB3 HIS 122 - HB3 LYS+ 121 5.97 +/- 0.09 6.212% * 31.9258% (0.44 4.97 43.09) = 3.018% kept T HG2 GLN 30 - HB3 LYS+ 121 20.89 +/- 0.78 0.004% * 0.0827% (0.29 0.02 0.02) = 0.000% HB3 ASN 28 - HB3 LYS+ 121 24.92 +/- 0.51 0.001% * 0.0317% (0.11 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 1671 (3.94, 1.52, 32.89 ppm): 6 chemical-shift based assignments, quality = 0.667, support = 8.24, residual support = 317.9: * O T HA LYS+ 121 - HB3 LYS+ 121 2.83 +/- 0.02 98.919% * 99.0250% (0.67 8.24 317.89) = 99.998% kept HA ALA 120 - HB3 LYS+ 121 6.42 +/- 0.02 0.720% * 0.1313% (0.36 0.02 1.16) = 0.001% QB SER 117 - HB3 LYS+ 121 7.28 +/- 0.35 0.359% * 0.1603% (0.44 0.02 0.02) = 0.001% HB THR 94 - HB3 LYS+ 121 16.80 +/- 0.55 0.002% * 0.2356% (0.65 0.02 0.02) = 0.000% QB SER 48 - HB3 LYS+ 121 24.84 +/- 0.40 0.000% * 0.2121% (0.59 0.02 0.02) = 0.000% HA2 GLY 51 - HB3 LYS+ 121 27.02 +/- 0.67 0.000% * 0.2356% (0.65 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 1672 (1.52, 1.66, 32.89 ppm): 8 chemical-shift based assignments, quality = 0.634, support = 8.77, residual support = 317.9: * O T HB3 LYS+ 121 - HB2 LYS+ 121 1.75 +/- 0.00 79.030% * 66.8275% (0.67 8.91 317.89) = 88.572% kept O T HD2 LYS+ 121 - HB2 LYS+ 121 2.20 +/- 0.10 20.966% * 32.5020% (0.38 7.70 317.89) = 11.428% kept HG LEU 104 - HB2 LYS+ 121 10.10 +/- 0.73 0.002% * 0.1500% (0.67 0.02 0.02) = 0.000% T QD LYS+ 66 - HB2 LYS+ 121 13.82 +/- 0.84 0.000% * 0.2076% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 LYS+ 121 13.42 +/- 0.36 0.000% * 0.1094% (0.49 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HB2 LYS+ 121 17.86 +/- 0.52 0.000% * 0.0625% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB2 LYS+ 121 20.31 +/- 0.84 0.000% * 0.0966% (0.43 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LYS+ 121 19.97 +/- 0.38 0.000% * 0.0445% (0.20 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 1674 (1.52, 3.94, 58.66 ppm): 8 chemical-shift based assignments, quality = 0.609, support = 8.04, residual support = 317.9: * O T HB3 LYS+ 121 - HA LYS+ 121 2.83 +/- 0.02 66.451% * 66.3424% (0.67 8.24 317.89) = 79.975% kept T HD2 LYS+ 121 - HA LYS+ 121 3.17 +/- 0.06 33.514% * 32.9374% (0.38 7.27 317.89) = 20.025% kept HG LEU 104 - HA LYS+ 121 10.73 +/- 0.91 0.025% * 0.1611% (0.67 0.02 0.02) = 0.000% T QD LYS+ 66 - HA LYS+ 121 13.75 +/- 0.81 0.005% * 0.2229% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 121 15.78 +/- 0.31 0.002% * 0.1175% (0.49 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA LYS+ 121 18.31 +/- 0.46 0.001% * 0.0671% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LYS+ 121 22.03 +/- 0.83 0.000% * 0.1037% (0.43 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 121 20.62 +/- 0.46 0.000% * 0.0478% (0.20 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 1675 (1.41, 3.94, 58.66 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.65, residual support = 317.9: * T HD3 LYS+ 121 - HA LYS+ 121 3.43 +/- 0.31 99.945% * 98.8922% (1.00 6.65 317.89) = 100.000% kept QB LEU 98 - HA LYS+ 121 13.02 +/- 0.39 0.038% * 0.2158% (0.73 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 121 16.55 +/- 0.68 0.010% * 0.0701% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 121 21.84 +/- 0.67 0.002% * 0.2957% (1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 121 23.12 +/- 0.41 0.001% * 0.2744% (0.92 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 121 22.50 +/- 0.70 0.001% * 0.0965% (0.32 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 121 24.07 +/- 1.48 0.001% * 0.0965% (0.32 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 121 23.28 +/- 1.14 0.001% * 0.0588% (0.20 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 2 structures by 0.12 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, 20.84 ppm): 1 diagonal assignment: * QG2 THR 118 - QG2 THR 118 (0.61) kept Peak 1685 (3.69, 3.69, 67.42 ppm): 1 diagonal assignment: * HA THR 118 - HA THR 118 (0.61) kept Peak 1686 (3.88, 3.88, 68.07 ppm): 1 diagonal assignment: * HB THR 118 - HB THR 118 (1.00) kept Peak 1694 (1.98, 1.46, 42.01 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 206.5: * O HB2 LEU 115 - HB3 LEU 115 1.75 +/- 0.00 99.988% * 99.3692% (1.00 6.31 206.50) = 100.000% kept HG3 PRO 58 - HB3 LEU 115 8.14 +/- 0.36 0.010% * 0.3135% (1.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HB3 LEU 115 12.96 +/- 0.59 0.001% * 0.1911% (0.61 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 115 13.42 +/- 1.28 0.001% * 0.0743% (0.24 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 LEU 115 16.20 +/- 0.87 0.000% * 0.0518% (0.16 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 1695 (1.46, 1.46, 42.01 ppm): 1 diagonal assignment: * HB3 LEU 115 - HB3 LEU 115 (1.00) kept Peak 1704 (2.43, 2.43, 41.54 ppm): 1 diagonal assignment: * QE LYS+ 112 - QE LYS+ 112 (0.44) kept Peak 1709 (1.37, 1.19, 32.81 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 202.9: * O T HB2 LYS+ 112 - HB3 LYS+ 112 1.75 +/- 0.00 99.998% * 98.0192% (1.00 5.98 202.89) = 100.000% kept HG3 LYS+ 65 - HB3 LYS+ 112 14.07 +/- 1.13 0.000% * 0.2895% (0.88 0.02 0.02) = 0.000% T HB VAL 42 - HB3 LYS+ 112 15.02 +/- 0.40 0.000% * 0.2895% (0.88 0.02 0.02) = 0.000% HG3 LYS+ 106 - HB3 LYS+ 112 16.99 +/- 0.24 0.000% * 0.3136% (0.96 0.02 0.02) = 0.000% HB3 PRO 93 - HB3 LYS+ 112 13.64 +/- 1.29 0.001% * 0.0649% (0.20 0.02 0.02) = 0.000% HB3 LEU 73 - HB3 LYS+ 112 19.78 +/- 0.54 0.000% * 0.3136% (0.96 0.02 0.02) = 0.000% QB ALA 84 - HB3 LYS+ 112 18.52 +/- 0.70 0.000% * 0.0540% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 102 - HB3 LYS+ 112 26.40 +/- 0.73 0.000% * 0.3216% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 33 - HB3 LYS+ 112 28.27 +/- 0.62 0.000% * 0.2568% (0.78 0.02 0.02) = 0.000% QB ALA 12 - HB3 LYS+ 112 23.57 +/- 1.57 0.000% * 0.0773% (0.24 0.02 0.02) = 0.000% Distance limit 2.67 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): 4 chemical-shift based assignments, quality = 0.858, support = 3.22, residual support = 202.9: * O HD2 LYS+ 112 - HD3 LYS+ 112 1.75 +/- 0.00 93.203% * 52.5450% (0.88 3.10 202.89) = 93.887% kept O HB3 LYS+ 112 - HD3 LYS+ 112 2.85 +/- 0.42 6.797% * 46.9171% (0.48 5.07 202.89) = 6.113% kept QG2 THR 94 - HD3 LYS+ 112 12.81 +/- 0.41 0.001% * 0.2056% (0.54 0.02 0.02) = 0.000% HB3 LEU 71 - HD3 LYS+ 112 19.91 +/- 0.52 0.000% * 0.3322% (0.87 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 (0.78) kept Peak 1724 (2.02, 1.53, 33.52 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.48, residual support = 309.4: * O HB2 LYS+ 111 - HB3 LYS+ 111 1.75 +/- 0.00 97.801% * 98.7369% (1.00 6.48 309.39) = 99.998% kept QB GLU- 114 - HB3 LYS+ 111 3.48 +/- 0.46 2.199% * 0.0848% (0.28 0.02 0.20) = 0.002% HB2 GLN 17 - HB3 LYS+ 111 23.10 +/- 0.80 0.000% * 0.2988% (0.98 0.02 0.02) = 0.000% HB3 PRO 68 - HB3 LYS+ 111 22.83 +/- 0.59 0.000% * 0.2214% (0.73 0.02 0.02) = 0.000% QB GLU- 15 - HB3 LYS+ 111 24.94 +/- 0.61 0.000% * 0.2988% (0.98 0.02 0.02) = 0.000% HB ILE 19 - HB3 LYS+ 111 24.99 +/- 0.52 0.000% * 0.0603% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HB3 LYS+ 111 31.63 +/- 0.62 0.000% * 0.2386% (0.78 0.02 0.02) = 0.000% HG3 GLN 30 - HB3 LYS+ 111 27.95 +/- 1.24 0.000% * 0.0603% (0.20 0.02 0.02) = 0.000% Distance limit 2.69 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, 22.46 ppm): 1 diagonal assignment: * QG1 VAL 107 - QG1 VAL 107 (1.00) kept Peak 1745 (1.15, 1.15, 21.16 ppm): 1 diagonal assignment: * QG2 VAL 107 - QG2 VAL 107 (1.00) kept Peak 1747 (1.09, 4.48, 62.32 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.63, residual support = 51.0: * O T QG1 VAL 107 - HA VAL 107 2.41 +/- 0.10 99.993% * 99.3688% (1.00 3.63 50.96) = 100.000% kept HD3 LYS+ 112 - HA VAL 107 12.29 +/- 0.39 0.006% * 0.2663% (0.49 0.02 0.02) = 0.000% QG1 VAL 24 - HA VAL 107 18.09 +/- 1.12 0.001% * 0.3649% (0.67 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 1748 (1.15, 4.48, 62.32 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.61, residual support = 51.0: * O T QG2 VAL 107 - HA VAL 107 2.39 +/- 0.14 99.946% * 99.1225% (1.00 3.61 50.96) = 100.000% kept HG13 ILE 103 - HA VAL 107 8.84 +/- 0.26 0.043% * 0.2670% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 121 - HA VAL 107 11.25 +/- 0.49 0.010% * 0.4581% (0.84 0.02 0.02) = 0.000% QB ALA 20 - HA VAL 107 18.34 +/- 0.45 0.001% * 0.1525% (0.28 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1750 (1.86, 4.80, 54.18 ppm): 9 chemical-shift based assignments, quality = 0.982, support = 2.45, residual support = 32.0: * O T HB3 ASP- 105 - HA ASP- 105 2.86 +/- 0.12 94.687% * 41.8422% (1.00 2.32 33.43) = 93.480% kept QB LYS+ 106 - HA ASP- 105 4.70 +/- 0.03 4.924% * 56.0958% (0.73 4.28 11.58) = 6.517% kept HB ILE 103 - HA ASP- 105 7.25 +/- 0.33 0.378% * 0.3535% (0.98 0.02 1.51) = 0.003% HG3 PRO 68 - HA ASP- 105 15.63 +/- 0.89 0.004% * 0.3448% (0.96 0.02 0.02) = 0.000% QB LYS+ 33 - HA ASP- 105 18.46 +/- 0.30 0.001% * 0.3448% (0.96 0.02 0.02) = 0.000% HB3 GLN 90 - HA ASP- 105 19.94 +/- 0.76 0.001% * 0.3183% (0.88 0.02 0.02) = 0.000% QB LYS+ 81 - HA ASP- 105 19.89 +/- 0.51 0.001% * 0.2823% (0.78 0.02 0.02) = 0.000% HB ILE 56 - HA ASP- 105 16.41 +/- 0.64 0.003% * 0.0593% (0.16 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA ASP- 105 23.43 +/- 0.81 0.000% * 0.3589% (1.00 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 1751 (2.23, 1.86, 47.73 ppm): 6 chemical-shift based assignments, quality = 0.882, support = 2.32, residual support = 33.4: * O T HB2 ASP- 105 - HB3 ASP- 105 1.75 +/- 0.00 99.985% * 97.3394% (0.88 2.32 33.43) = 100.000% kept HB2 MET 96 - HB3 ASP- 105 7.86 +/- 0.59 0.014% * 0.3087% (0.32 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 ASP- 105 12.48 +/- 0.56 0.001% * 0.9090% (0.96 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 ASP- 105 20.75 +/- 0.53 0.000% * 0.9461% (1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB3 ASP- 105 19.90 +/- 0.98 0.000% * 0.3087% (0.32 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 ASP- 105 21.94 +/- 0.56 0.000% * 0.1882% (0.20 0.02 0.02) = 0.000% Distance limit 2.69 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): 12 chemical-shift based assignments, quality = 0.852, support = 4.79, residual support = 121.8: * O HG2 LYS+ 106 - HG3 LYS+ 106 1.75 +/- 0.00 49.999% * 78.9889% (1.00 4.83 117.29) = 79.981% kept O HG2 LYS+ 33 - HG3 LYS+ 33 1.75 +/- 0.00 49.999% * 19.7706% (0.26 4.60 139.81) = 20.019% kept HG2 LYS+ 106 - HG3 LYS+ 102 11.48 +/- 1.03 0.001% * 0.0555% (0.17 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 106 17.83 +/- 0.93 0.000% * 0.3203% (0.98 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 33 18.79 +/- 1.29 0.000% * 0.1542% (0.47 0.02 0.02) = 0.000% HG2 LYS+ 33 - HG3 LYS+ 106 21.19 +/- 1.18 0.000% * 0.1784% (0.55 0.02 0.02) = 0.000% HG2 LYS+ 33 - HG3 LYS+ 102 16.78 +/- 1.43 0.000% * 0.0303% (0.09 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 102 18.42 +/- 1.12 0.000% * 0.0544% (0.17 0.02 0.02) = 0.000% HG2 LYS+ 106 - HG3 LYS+ 33 22.07 +/- 0.70 0.000% * 0.1573% (0.48 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 65 22.28 +/- 0.95 0.000% * 0.1125% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 33 - HG3 LYS+ 65 20.55 +/- 1.56 0.000% * 0.0627% (0.19 0.02 0.02) = 0.000% HG2 LYS+ 106 - HG3 LYS+ 65 23.49 +/- 0.78 0.000% * 0.1148% (0.35 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 (0.29) kept HG3 LYS+ 65 - HG3 LYS+ 65 (0.26) kept HG3 LYS+ 102 - HG3 LYS+ 102 (0.15) kept Peak 1770 (1.82, 1.82, 28.60 ppm): 1 diagonal assignment: * HG12 ILE 103 - HG12 ILE 103 (0.37) kept Peak 1771 (1.82, 1.16, 28.60 ppm): 9 chemical-shift based assignments, quality = 0.607, support = 4.31, residual support = 125.2: * O T HG12 ILE 103 - HG13 ILE 103 1.75 +/- 0.00 99.947% * 96.8694% (0.61 4.31 125.16) = 100.000% kept QB LYS+ 102 - HG13 ILE 103 6.37 +/- 0.39 0.047% * 0.3605% (0.49 0.02 15.76) = 0.000% HB VAL 41 - HG13 ILE 103 9.26 +/- 1.13 0.006% * 0.6187% (0.84 0.02 0.02) = 0.000% HG2 PRO 93 - HG13 ILE 103 15.33 +/- 0.60 0.000% * 0.6187% (0.84 0.02 0.02) = 0.000% QB LYS+ 66 - HG13 ILE 103 18.37 +/- 0.45 0.000% * 0.7370% (1.00 0.02 0.02) = 0.000% HG LEU 123 - HG13 ILE 103 16.14 +/- 0.86 0.000% * 0.1746% (0.24 0.02 0.02) = 0.000% HB2 LEU 71 - HG13 ILE 103 16.63 +/- 0.96 0.000% * 0.2059% (0.28 0.02 0.02) = 0.000% QB LYS+ 65 - HG13 ILE 103 19.52 +/- 0.32 0.000% * 0.2405% (0.32 0.02 0.02) = 0.000% HB3 PRO 52 - HG13 ILE 103 20.64 +/- 1.52 0.000% * 0.1746% (0.24 0.02 0.02) = 0.000% Distance limit 2.70 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 (0.04) 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 73 - HG LEU 73 (0.21) kept * HG LEU 80 - HG LEU 80 (0.14) kept HG LEU 40 - HG LEU 40 (0.04) kept HG12 ILE 19 - HG12 ILE 19 (0.02) 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 (0.06) kept Peak 1858 (1.48, 1.41, 36.69 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 5.44, residual support = 147.2: * O HB2 LYS+ 74 - HB3 LYS+ 74 1.75 +/- 0.00 99.985% * 98.7782% (0.61 5.44 147.20) = 100.000% kept QG2 THR 26 - HB3 LYS+ 74 7.94 +/- 0.34 0.012% * 0.1411% (0.24 0.02 0.02) = 0.000% HB3 LEU 40 - HB3 LYS+ 74 14.46 +/- 1.29 0.000% * 0.4683% (0.78 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB3 LYS+ 74 11.53 +/- 1.77 0.002% * 0.0984% (0.16 0.02 0.02) = 0.000% HG LEU 115 - HB3 LYS+ 74 15.13 +/- 0.99 0.000% * 0.2570% (0.43 0.02 0.02) = 0.000% QB ALA 120 - HB3 LYS+ 74 17.39 +/- 0.66 0.000% * 0.2570% (0.43 0.02 0.02) = 0.000% Distance limit 2.54 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): 1 diagonal assignment: * HD3 LYS+ 74 - HD3 LYS+ 74 (1.00) kept Peak 1884 (1.22, -0.08, 26.04 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 200.5: * O T HG12 ILE 89 - HG13 ILE 89 1.75 +/- 0.00 100.000% * 99.4631% (1.00 4.97 200.49) = 100.000% kept HG2 LYS+ 74 - HG13 ILE 89 14.51 +/- 1.22 0.000% * 0.0658% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG13 ILE 89 20.34 +/- 0.81 0.000% * 0.3920% (0.98 0.02 0.02) = 0.000% HG LEU 71 - HG13 ILE 89 20.15 +/- 1.11 0.000% * 0.0791% (0.20 0.02 0.02) = 0.000% Distance limit 3.10 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, 9.19 ppm): 1 diagonal assignment: * QD1 ILE 89 - QD1 ILE 89 (1.00) kept Peak 1902 (1.44, 1.44, 27.31 ppm): 3 diagonal assignments: * HG LEU 73 - HG LEU 73 (1.00) kept HG LEU 40 - HG LEU 40 (0.05) kept HG LEU 80 - HG LEU 80 (0.01) 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 (0.10) kept Peak 1923 (1.64, 1.64, 16.31 ppm): 1 diagonal assignment: * QB ALA 57 - QB ALA 57 (1.00) kept Peak 1924 (4.26, 1.64, 16.31 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 2.81, residual support = 17.1: * O T HA ALA 57 - QB ALA 57 2.14 +/- 0.01 99.969% * 98.8028% (1.00 2.81 17.12) = 100.000% kept HA1 GLY 51 - QB ALA 57 8.33 +/- 0.33 0.030% * 0.5108% (0.73 0.02 0.02) = 0.000% HA GLU- 79 - QB ALA 57 13.84 +/- 0.34 0.001% * 0.3022% (0.43 0.02 0.02) = 0.000% HA THR 39 - QB ALA 57 17.93 +/- 0.26 0.000% * 0.3841% (0.55 0.02 0.02) = 0.000% Distance limit 3.31 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, 15.02 ppm): 1 diagonal assignment: * QD1 ILE 56 - QD1 ILE 56 (0.78) 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): 8 chemical-shift based assignments, quality = 1.0, support = 1.93, residual support = 8.39: * O T HA1 GLY 51 - HA2 GLY 51 1.75 +/- 0.00 99.998% * 96.5820% (1.00 1.93 8.39) = 100.000% kept HA ALA 57 - HA2 GLY 51 11.67 +/- 0.37 0.001% * 0.7256% (0.73 0.02 0.02) = 0.000% HB THR 77 - HA2 GLY 51 13.65 +/- 0.64 0.000% * 0.1978% (0.20 0.02 0.02) = 0.000% HA GLU- 79 - HA2 GLY 51 19.02 +/- 0.95 0.000% * 0.8819% (0.88 0.02 0.02) = 0.000% HA ASP- 44 - HA2 GLY 51 15.51 +/- 0.31 0.000% * 0.1352% (0.14 0.02 0.02) = 0.000% HA SER 85 - HA2 GLY 51 22.47 +/- 0.63 0.000% * 0.1978% (0.20 0.02 0.02) = 0.000% T HA THR 39 - HA2 GLY 51 30.61 +/- 0.30 0.000% * 0.9553% (0.96 0.02 0.02) = 0.000% T HA ILE 103 - HA2 GLY 51 25.77 +/- 0.75 0.000% * 0.3244% (0.32 0.02 0.02) = 0.000% Distance limit 3.03 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): 2 diagonal assignments: * QG1 VAL 41 - QG1 VAL 41 (1.00) kept QG2 VAL 18 - QG2 VAL 18 (0.30) 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 (0.36) kept Peak 2007 (1.07, 1.10, 23.10 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 2.7, residual support = 59.2: * O QG2 VAL 24 - QG1 VAL 24 2.08 +/- 0.02 100.000% * 99.0852% (1.00 2.70 59.20) = 100.000% kept HG LEU 63 - QG1 VAL 24 19.56 +/- 1.27 0.000% * 0.6768% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG1 VAL 24 19.73 +/- 1.12 0.000% * 0.2380% (0.32 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, 72.92 ppm): 1 diagonal assignment: * HB THR 23 - HB THR 23 (1.00) kept Peak 2025 (0.69, 0.69, 16.64 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 (0.10) kept HG LEU 73 - HG LEU 73 (0.05) 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): 1 diagonal assignment: * HA LEU 67 - HA LEU 67 (1.00) 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 (0.24) kept Peak 2052 (1.43, 1.43, 42.52 ppm): 1 diagonal assignment: * HB3 LEU 67 - HB3 LEU 67 (0.78) kept Peak 2055 (1.46, 1.46, 26.01 ppm): 1 diagonal assignment: * HG LEU 67 - HG LEU 67 (1.00) 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): 1 diagonal assignment: * HD2 PRO 68 - HD2 PRO 68 (1.00) kept Peak 2067 (3.72, 3.72, 50.93 ppm): 1 diagonal assignment: * HD3 PRO 58 - HD3 PRO 58 (0.78) 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 (0.18) 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 (0.19) kept Peak 2133 (2.73, 2.03, 33.78 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.49, residual support = 152.3: * O T HG2 GLN 30 - HG3 GLN 30 1.75 +/- 0.00 99.987% * 99.5554% (1.00 6.49 152.31) = 100.000% kept HB3 ASN 28 - HG3 GLN 30 8.06 +/- 0.50 0.011% * 0.2561% (0.84 0.02 1.53) = 0.000% QE LYS+ 121 - HB2 LYS+ 111 12.01 +/- 1.01 0.001% * 0.0108% (0.04 0.02 0.02) = 0.000% QE LYS+ 121 - HG3 GLN 30 21.95 +/- 0.92 0.000% * 0.1317% (0.43 0.02 0.02) = 0.000% HG2 GLN 30 - HB2 LYS+ 111 27.89 +/- 1.07 0.000% * 0.0251% (0.08 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 LYS+ 111 31.67 +/- 0.41 0.000% * 0.0209% (0.07 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 2134 (2.03, 2.03, 33.78 ppm): 2 diagonal assignments: * HG3 GLN 30 - HG3 GLN 30 (1.00) kept HB2 LYS+ 111 - HB2 LYS+ 111 (0.02) kept Peak 2141 (2.92, 1.55, 25.23 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 4.46, residual support = 139.8: * O QE LYS+ 33 - HG2 LYS+ 33 2.73 +/- 0.41 97.604% * 97.6235% (1.00 4.46 139.81) = 99.998% kept HB2 ASP- 78 - QG LYS+ 81 5.49 +/- 0.59 2.225% * 0.0628% (0.14 0.02 0.75) = 0.001% HB2 ASN 28 - HG2 LYS+ 33 10.00 +/- 0.73 0.060% * 0.4181% (0.96 0.02 0.02) = 0.000% HB2 ASP- 86 - QG LYS+ 81 9.80 +/- 0.18 0.063% * 0.0718% (0.16 0.02 0.02) = 0.000% HB2 ASN 28 - QG LYS+ 81 11.63 +/- 0.74 0.023% * 0.1598% (0.37 0.02 0.02) = 0.000% HB2 ASP- 86 - HG2 LYS+ 106 12.45 +/- 1.02 0.017% * 0.0814% (0.19 0.02 0.02) = 0.000% QE LYS+ 65 - HG2 LYS+ 33 19.04 +/- 1.51 0.001% * 0.3423% (0.78 0.02 0.02) = 0.000% HB2 ASP- 86 - HG2 LYS+ 33 16.77 +/- 0.58 0.003% * 0.1879% (0.43 0.02 0.02) = 0.000% QE LYS+ 33 - QG LYS+ 81 17.89 +/- 0.99 0.002% * 0.1672% (0.38 0.02 0.02) = 0.000% QE LYS+ 65 - QG LYS+ 81 19.81 +/- 0.95 0.001% * 0.1309% (0.30 0.02 0.02) = 0.000% QE LYS+ 33 - HG2 LYS+ 106 21.78 +/- 0.92 0.001% * 0.1895% (0.43 0.02 0.02) = 0.000% HB2 ASP- 78 - HG2 LYS+ 33 21.66 +/- 0.60 0.001% * 0.1641% (0.38 0.02 0.02) = 0.000% HB2 ASN 28 - HG2 LYS+ 106 22.14 +/- 0.69 0.000% * 0.1812% (0.41 0.02 0.02) = 0.000% QE LYS+ 65 - HG2 LYS+ 106 21.89 +/- 0.88 0.001% * 0.1483% (0.34 0.02 0.02) = 0.000% HB2 ASP- 78 - HG2 LYS+ 106 22.84 +/- 0.85 0.000% * 0.0711% (0.16 0.02 0.02) = 0.000% Distance limit 4.22 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 QG LYS+ 81 - QG LYS+ 81 (0.25) kept HG2 LYS+ 106 - HG2 LYS+ 106 (0.24) kept Peak 2144 (1.55, 1.86, 32.27 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.49, residual support = 139.8: * O T HG2 LYS+ 33 - QB LYS+ 33 2.23 +/- 0.07 99.999% * 99.4033% (1.00 5.49 139.81) = 100.000% kept T QG LYS+ 81 - QB LYS+ 33 16.74 +/- 0.54 0.001% * 0.2417% (0.67 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 33 16.84 +/- 0.37 0.001% * 0.0854% (0.24 0.02 0.02) = 0.000% T HG2 LYS+ 106 - QB LYS+ 33 19.83 +/- 0.60 0.000% * 0.1979% (0.55 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 33 27.46 +/- 0.54 0.000% * 0.0717% (0.20 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 2145 (3.02, 3.78, 58.04 ppm): 3 chemical-shift based assignments, quality = 0.999, support = 4.45, residual support = 205.9: * QE LYS+ 38 - HA LYS+ 38 4.59 +/- 0.09 79.778% * 99.2780% (1.00 4.45 206.09) = 99.911% kept QE LYS+ 99 - HA LYS+ 38 6.12 +/- 0.94 19.469% * 0.3493% (0.78 0.02 0.02) = 0.086% QE LYS+ 102 - HA LYS+ 38 11.14 +/- 1.38 0.753% * 0.3727% (0.84 0.02 0.02) = 0.004% Distance limit 5.07 A violated in 0 structures by 0.00 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 (0.18) kept QE LYS+ 102 - QE LYS+ 102 (0.17) 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 (0.25) 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 (0.84) kept HG3 LYS+ 102 - HG3 LYS+ 102 (0.76) kept HG3 LYS+ 106 - HG3 LYS+ 106 (0.26) kept Peak 2173 (2.93, 1.38, 25.13 ppm): 20 chemical-shift based assignments, quality = 0.899, support = 4.14, residual support = 137.4: * O T QE LYS+ 65 - HG3 LYS+ 65 2.54 +/- 0.52 63.290% * 55.1492% (1.00 3.97 136.27) = 69.485% kept O T QE LYS+ 33 - HG3 LYS+ 33 2.91 +/- 0.56 36.416% * 42.0921% (0.67 4.53 139.81) = 30.515% kept HB2 ASN 35 - HG3 LYS+ 33 6.78 +/- 0.34 0.198% * 0.0771% (0.28 0.02 2.67) = 0.000% HB2 ASN 28 - HG3 LYS+ 33 10.01 +/- 1.70 0.028% * 0.2191% (0.79 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 102 9.95 +/- 1.30 0.028% * 0.1843% (0.66 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 102 10.34 +/- 1.48 0.028% * 0.0716% (0.26 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 106 12.04 +/- 0.44 0.007% * 0.0816% (0.29 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 102 16.12 +/- 1.01 0.001% * 0.1727% (0.62 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 102 16.67 +/- 1.07 0.001% * 0.2036% (0.73 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 33 16.49 +/- 0.97 0.001% * 0.1983% (0.71 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 65 20.00 +/- 1.66 0.000% * 0.2176% (0.78 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 33 19.76 +/- 1.20 0.000% * 0.2374% (0.85 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 106 21.24 +/- 0.78 0.000% * 0.0977% (0.35 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 65 24.52 +/- 0.77 0.000% * 0.2566% (0.92 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 106 17.40 +/- 0.61 0.001% * 0.0317% (0.11 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 106 20.73 +/- 0.69 0.000% * 0.0764% (0.27 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 106 21.30 +/- 0.51 0.000% * 0.0901% (0.32 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 65 25.28 +/- 0.77 0.000% * 0.2322% (0.84 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 102 25.71 +/- 0.98 0.000% * 0.2206% (0.79 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 65 24.59 +/- 0.86 0.000% * 0.0902% (0.32 0.02 0.02) = 0.000% Distance limit 4.08 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): 6 chemical-shift based assignments, quality = 1.0, support = 3.53, residual support = 74.4: * O T HB2 GLU- 29 - HG3 GLU- 29 2.37 +/- 0.03 99.999% * 98.7029% (1.00 3.53 74.41) = 100.000% kept HB3 ASP- 76 - HG3 GLU- 29 17.66 +/- 1.07 0.001% * 0.0919% (0.16 0.02 0.02) = 0.000% HG12 ILE 119 - HG3 GLU- 29 25.71 +/- 0.56 0.000% * 0.3390% (0.61 0.02 0.02) = 0.000% HB2 ASP- 105 - HG3 GLU- 29 24.47 +/- 0.57 0.000% * 0.2401% (0.43 0.02 0.02) = 0.000% HG3 MET 92 - HG3 GLU- 29 29.95 +/- 1.37 0.000% * 0.5343% (0.96 0.02 0.02) = 0.000% T QG GLN 90 - HG3 GLU- 29 22.49 +/- 1.30 0.000% * 0.0919% (0.16 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 2179 (2.43, 2.16, 36.74 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.25, residual support = 74.4: * O T HG2 GLU- 29 - HG3 GLU- 29 1.75 +/- 0.00 100.000% * 98.7845% (1.00 3.25 74.41) = 100.000% kept HB3 ASP- 86 - HG3 GLU- 29 16.29 +/- 0.67 0.000% * 0.5615% (0.92 0.02 0.02) = 0.000% HB3 PHE 45 - HG3 GLU- 29 22.39 +/- 0.33 0.000% * 0.2283% (0.38 0.02 0.02) = 0.000% QE LYS+ 112 - HG3 GLU- 29 27.54 +/- 1.06 0.000% * 0.2283% (0.38 0.02 0.02) = 0.000% HB3 ASP- 62 - HG3 GLU- 29 27.66 +/- 0.53 0.000% * 0.1975% (0.32 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 2192 (2.21, 1.79, 31.50 ppm): 6 chemical-shift based assignments, quality = 0.546, support = 4.31, residual support = 84.4: * O T QG GLN 17 - HB3 GLN 17 2.43 +/- 0.12 99.986% * 97.7784% (0.55 4.31 84.41) = 100.000% kept T HB VAL 70 - HB3 GLN 17 11.54 +/- 1.62 0.012% * 0.5538% (0.67 0.02 0.02) = 0.000% HB2 MET 96 - HB3 GLN 17 20.20 +/- 0.52 0.000% * 0.8138% (0.98 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 GLN 17 17.15 +/- 1.03 0.001% * 0.2308% (0.28 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 GLN 17 18.75 +/- 0.70 0.001% * 0.3116% (0.38 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 GLN 17 21.04 +/- 1.12 0.000% * 0.3116% (0.38 0.02 0.02) = 0.000% Distance limit 3.17 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): 7 chemical-shift based assignments, quality = 1.0, support = 4.11, residual support = 84.4: * O T HA GLN 17 - HB3 GLN 17 2.65 +/- 0.26 94.853% * 98.5157% (1.00 4.11 84.41) = 99.993% kept HA GLU- 15 - HB3 GLN 17 4.71 +/- 0.59 5.046% * 0.1333% (0.28 0.02 0.13) = 0.007% HA SER 13 - HB3 GLN 17 9.68 +/- 1.20 0.082% * 0.1333% (0.28 0.02 0.02) = 0.000% HA PRO 58 - HB3 GLN 17 11.79 +/- 0.91 0.013% * 0.1130% (0.24 0.02 0.02) = 0.000% HA VAL 42 - HB3 GLN 17 14.78 +/- 0.40 0.004% * 0.1556% (0.32 0.02 0.02) = 0.000% HA THR 46 - HB3 GLN 17 19.03 +/- 0.82 0.001% * 0.4698% (0.98 0.02 0.02) = 0.000% HA SER 37 - HB3 GLN 17 19.57 +/- 1.11 0.001% * 0.4793% (1.00 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2196 (2.01, 1.79, 31.50 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 84.4: * O T HB2 GLN 17 - HB3 GLN 17 1.75 +/- 0.00 99.855% * 97.8854% (1.00 4.00 84.41) = 99.999% kept T QB GLU- 15 - HB3 GLN 17 5.92 +/- 0.67 0.094% * 0.4894% (1.00 0.02 0.13) = 0.000% HB ILE 19 - HB3 GLN 17 6.49 +/- 0.67 0.050% * 0.1361% (0.28 0.02 0.02) = 0.000% T HB3 PRO 68 - HB3 GLN 17 13.81 +/- 0.90 0.000% * 0.2969% (0.61 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 GLN 17 13.30 +/- 0.87 0.001% * 0.0969% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HB3 GLN 17 19.72 +/- 0.65 0.000% * 0.4319% (0.88 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB3 GLN 17 23.60 +/- 0.80 0.000% * 0.4797% (0.98 0.02 0.02) = 0.000% QB GLU- 114 - HB3 GLN 17 20.67 +/- 0.54 0.000% * 0.1837% (0.38 0.02 0.02) = 0.000% Distance limit 2.59 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 (0.29) kept Peak 2204 (1.92, 4.31, 56.62 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 2.96, residual support = 41.4: * O HB3 GLU- 14 - HA GLU- 14 2.81 +/- 0.21 99.728% * 98.7929% (1.00 2.96 41.41) = 99.998% kept HG3 MET 11 - HA GLU- 14 10.40 +/- 1.70 0.269% * 0.5897% (0.88 0.02 0.02) = 0.002% HB2 LEU 40 - HA GLU- 14 16.86 +/- 1.28 0.002% * 0.1322% (0.20 0.02 0.02) = 0.000% HB3 MET 96 - HA GLU- 14 24.91 +/- 1.20 0.000% * 0.4852% (0.73 0.02 0.02) = 0.000% Distance limit 4.40 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): 5 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 54.4: * O T HB2 MET 92 - HA MET 92 2.94 +/- 0.03 99.974% * 98.5584% (1.00 3.97 54.40) = 100.000% kept HB ILE 56 - HA MET 92 11.98 +/- 0.72 0.024% * 0.2134% (0.43 0.02 0.02) = 0.000% HB3 PRO 58 - HA MET 92 17.90 +/- 0.62 0.002% * 0.4384% (0.88 0.02 0.02) = 0.000% HB3 GLN 30 - HA MET 92 22.64 +/- 0.87 0.000% * 0.4585% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA MET 92 30.28 +/- 0.53 0.000% * 0.3313% (0.67 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): 8 chemical-shift based assignments, quality = 0.984, support = 3.95, residual support = 52.5: * O T HB3 MET 92 - HA MET 92 2.85 +/- 0.09 92.958% * 66.2878% (1.00 3.97 54.40) = 96.439% kept HG3 PRO 93 - HA MET 92 4.41 +/- 0.17 7.030% * 32.3634% (0.55 3.55 0.13) = 3.561% kept QD LYS+ 106 - HA MET 92 13.95 +/- 0.53 0.007% * 0.2228% (0.67 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA MET 92 17.20 +/- 1.49 0.002% * 0.3194% (0.96 0.02 0.02) = 0.000% HB2 LEU 73 - HA MET 92 20.12 +/- 0.93 0.001% * 0.3084% (0.92 0.02 0.02) = 0.000% QD LYS+ 102 - HA MET 92 19.52 +/- 1.61 0.001% * 0.0929% (0.28 0.02 0.02) = 0.000% QD LYS+ 99 - HA MET 92 22.57 +/- 0.42 0.000% * 0.2026% (0.61 0.02 0.02) = 0.000% HB2 LEU 123 - HA MET 92 26.26 +/- 0.52 0.000% * 0.2026% (0.61 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 2221 (2.31, 2.31, 33.13 ppm): 1 diagonal assignment: * HG2 MET 92 - HG2 MET 92 (1.00) kept Peak 2222 (2.24, 2.24, 33.13 ppm): 1 diagonal assignment: * HG3 MET 92 - HG3 MET 92 (1.00) kept Peak 2223 (2.31, 4.91, 52.55 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.25, residual support = 54.4: * O T HG2 MET 92 - HA MET 92 2.65 +/- 0.32 99.670% * 97.0304% (1.00 2.25 54.40) = 99.999% kept HG2 PRO 52 - HA MET 92 7.51 +/- 1.35 0.321% * 0.3237% (0.38 0.02 0.02) = 0.001% QG GLU- 114 - HA MET 92 13.98 +/- 0.66 0.005% * 0.8454% (0.98 0.02 0.02) = 0.000% HB2 GLU- 79 - HA MET 92 16.06 +/- 0.92 0.003% * 0.7962% (0.92 0.02 0.02) = 0.000% HG3 GLU- 36 - HA MET 92 32.41 +/- 0.64 0.000% * 0.8625% (1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA MET 92 24.40 +/- 1.11 0.000% * 0.1419% (0.16 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2224 (2.24, 4.91, 52.55 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 54.4: * O T HG3 MET 92 - HA MET 92 2.46 +/- 0.44 99.992% * 98.7810% (1.00 4.00 54.40) = 100.000% kept HB3 ASP- 76 - HA MET 92 13.78 +/- 0.75 0.006% * 0.1373% (0.28 0.02 0.02) = 0.000% HB2 ASP- 105 - HA MET 92 17.79 +/- 0.35 0.001% * 0.2996% (0.61 0.02 0.02) = 0.000% HG12 ILE 119 - HA MET 92 18.74 +/- 0.38 0.001% * 0.2122% (0.43 0.02 0.02) = 0.000% HB2 GLU- 29 - HA MET 92 26.83 +/- 0.76 0.000% * 0.4722% (0.96 0.02 0.02) = 0.000% HG2 GLU- 100 - HA MET 92 27.36 +/- 0.63 0.000% * 0.0977% (0.20 0.02 0.02) = 0.000% Distance limit 4.27 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): 8 chemical-shift based assignments, quality = 0.815, support = 0.0195, residual support = 0.512: HB VAL 108 - QB LYS+ 106 5.39 +/- 0.49 96.832% * 14.5424% (0.84 0.02 0.53) = 97.545% kept HB ILE 119 - QB LYS+ 106 11.46 +/- 0.29 1.161% * 17.4104% (1.00 0.02 0.02) = 1.400% HB2 PRO 93 - QB LYS+ 106 11.08 +/- 0.59 1.440% * 4.8407% (0.28 0.02 0.02) = 0.483% HB3 GLU- 100 - QB LYS+ 106 15.13 +/- 0.52 0.228% * 17.0656% (0.98 0.02 0.02) = 0.269% HB2 GLN 30 - QB LYS+ 106 16.77 +/- 0.96 0.130% * 17.4104% (1.00 0.02 0.02) = 0.156% HG3 GLN 30 - QB LYS+ 106 17.76 +/- 1.01 0.088% * 12.6425% (0.73 0.02 0.02) = 0.077% HB2 ARG+ 54 - QB LYS+ 106 18.68 +/- 0.56 0.064% * 12.6425% (0.73 0.02 0.02) = 0.056% HB3 PRO 68 - QB LYS+ 106 19.11 +/- 0.76 0.058% * 3.4455% (0.20 0.02 0.02) = 0.014% Distance limit 3.63 A violated in 20 structures by 1.76 A, eliminated. Peak unassigned. Peak 2229 (9.12, 3.71, 61.73 ppm): 2 chemical-shift based assignments, quality = 0.546, support = 3.2, residual support = 12.8: O HN ASP- 76 - HA VAL 75 2.21 +/- 0.02 99.969% * 99.7738% (0.55 3.20 12.79) = 100.000% kept HN HIS 22 - HA VAL 75 8.62 +/- 0.52 0.031% * 0.2262% (0.20 0.02 0.02) = 0.000% Distance limit 3.05 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 = 0.783, support = 4.21, residual support = 76.1: O HN VAL 75 - HA VAL 75 2.92 +/- 0.01 99.362% * 99.4669% (0.78 4.21 76.10) = 99.997% kept HN ASP- 78 - HA VAL 75 6.78 +/- 0.05 0.638% * 0.5331% (0.88 0.02 0.02) = 0.003% Distance limit 3.95 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 = 0.379, support = 0.0199, residual support = 4.11: HA PHE 45 - HB VAL 75 5.05 +/- 0.95 93.296% * 8.5536% (0.16 0.02 5.75) = 71.291% kept HA VAL 41 - HB VAL 75 8.95 +/- 0.73 6.599% * 48.0074% (0.92 0.02 0.02) = 28.302% kept HA HIS 122 - HB VAL 75 16.78 +/- 0.83 0.105% * 43.4389% (0.84 0.02 0.02) = 0.407% Distance limit 3.90 A violated in 15 structures by 1.08 A, eliminated. Peak unassigned. Peak 2232 (6.85, 1.00, 35.37 ppm): 3 chemical-shift based assignments, quality = 0.724, support = 0.0199, residual support = 5.74: QD PHE 45 - HB VAL 75 5.34 +/- 0.78 99.504% * 47.4292% (0.73 0.02 5.75) = 99.710% kept HD2 HIS 122 - HB VAL 75 14.03 +/- 1.02 0.440% * 28.0570% (0.43 0.02 0.02) = 0.261% HE22 GLN 116 - HB VAL 75 19.48 +/- 1.40 0.056% * 24.5138% (0.38 0.02 0.02) = 0.029% Distance limit 3.98 A violated in 18 structures by 1.39 A, eliminated. Peak unassigned. Peak 2233 (6.72, 1.00, 35.37 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 0.02, residual support = 0.02: T HZ PHE 72 - HB VAL 75 12.59 +/- 0.96 100.000% *100.0000% (0.61 0.02 0.02) = 100.000% kept Distance limit 4.36 A violated in 20 structures by 8.23 A, eliminated. Peak unassigned. Peak 2234 (8.54, 1.00, 35.37 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.74, residual support = 76.1: O HN VAL 75 - HB VAL 75 2.94 +/- 0.64 99.171% * 99.7959% (0.98 3.74 76.10) = 99.998% kept HN ASP- 78 - HB VAL 75 7.68 +/- 0.62 0.829% * 0.2041% (0.38 0.02 0.02) = 0.002% Distance limit 3.46 A violated in 0 structures by 0.05 A, kept. Peak 2235 (6.71, 0.44, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.429, support = 0.02, residual support = 0.02: QD PHE 72 - QG1 VAL 75 8.28 +/- 0.73 85.836% * 23.1475% (0.24 0.02 0.02) = 64.604% kept HZ PHE 72 - QG1 VAL 75 11.19 +/- 0.73 14.164% * 76.8525% (0.78 0.02 0.02) = 35.396% kept Distance limit 3.49 A violated in 20 structures by 4.58 A, eliminated. Peak unassigned. Peak 2236 (6.86, 0.44, 21.81 ppm): 1 chemical-shift based assignment, quality = 0.995, support = 0.987, residual support = 5.75: T QD PHE 45 - QG1 VAL 75 3.30 +/- 0.20 100.000% *100.0000% (1.00 0.99 5.75) = 100.000% kept Distance limit 3.57 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 = 0.782, support = 4.07, residual support = 76.1: HN VAL 75 - QG1 VAL 75 2.94 +/- 0.61 94.954% * 99.4495% (0.78 4.07 76.10) = 99.971% kept HN ASP- 78 - QG1 VAL 75 5.45 +/- 0.44 5.046% * 0.5505% (0.88 0.02 0.02) = 0.029% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 2238 (9.12, 0.44, 21.81 ppm): 1 chemical-shift based assignment, quality = 0.487, support = 0.02, residual support = 0.02: HN VAL 108 - QG1 VAL 75 12.41 +/- 0.75 100.000% *100.0000% (0.49 0.02 0.02) = 100.000% kept Distance limit 3.62 A violated in 20 structures by 8.78 A, eliminated. Peak unassigned. Peak 2239 (3.09, 0.13, 21.81 ppm): 1 chemical-shift based assignment, quality = 0.546, support = 0.02, residual support = 0.02: HB2 CYS 21 - QG2 VAL 75 6.49 +/- 0.66 100.000% *100.0000% (0.55 0.02 0.02) = 100.000% kept Distance limit 3.89 A violated in 20 structures by 2.60 A, eliminated. Peak unassigned. Peak 2240 (6.37, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.21, support = 0.75, residual support = 2.59: HZ3 TRP 27 - QG2 VAL 75 2.52 +/- 0.39 96.034% * 23.1475% (0.16 0.75 2.15) = 87.942% kept HZ PHE 45 - QG2 VAL 75 4.70 +/- 0.34 3.966% * 76.8525% (0.55 0.75 5.75) = 12.058% kept Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2241 (6.69, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 1.47, residual support = 5.75: QE PHE 45 - QG2 VAL 75 4.00 +/- 0.14 96.013% * 98.5534% (0.92 1.47 5.75) = 99.939% kept QD PHE 72 - QG2 VAL 75 7.05 +/- 0.70 3.987% * 1.4466% (1.00 0.02 0.02) = 0.061% Distance limit 4.07 A violated in 0 structures by 0.03 A, kept. Peak 2242 (7.33, 0.13, 21.81 ppm): 5 chemical-shift based assignments, quality = 0.606, support = 0.749, residual support = 2.15: HE3 TRP 27 - QG2 VAL 75 3.50 +/- 0.34 96.710% * 88.4139% (0.61 0.75 2.15) = 99.861% kept HN THR 23 - QG2 VAL 75 6.94 +/- 0.43 1.664% * 3.5883% (0.92 0.02 0.02) = 0.070% QE PHE 95 - QG2 VAL 75 7.56 +/- 0.78 1.554% * 3.7162% (0.96 0.02 0.02) = 0.067% QD PHE 55 - QG2 VAL 75 14.06 +/- 0.97 0.028% * 2.8227% (0.73 0.02 0.02) = 0.001% HN LEU 67 - QG2 VAL 75 13.07 +/- 0.84 0.044% * 1.4589% (0.38 0.02 0.02) = 0.001% Distance limit 3.77 A violated in 0 structures by 0.01 A, kept. Peak 2243 (8.53, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.783, support = 4.07, residual support = 76.1: HN VAL 75 - QG2 VAL 75 2.63 +/- 0.73 99.003% * 99.4495% (0.78 4.07 76.10) = 99.994% kept HN ASP- 78 - QG2 VAL 75 7.12 +/- 0.47 0.997% * 0.5505% (0.88 0.02 0.02) = 0.006% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2244 (9.15, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.324, support = 0.0199, residual support = 0.0199: HN VAL 43 - QG2 VAL 75 4.66 +/- 0.43 99.763% * 46.3813% (0.32 0.02 0.02) = 99.726% kept HN VAL 108 - QG2 VAL 75 12.87 +/- 0.56 0.237% * 53.6187% (0.38 0.02 0.02) = 0.274% Distance limit 4.24 A violated in 7 structures by 0.42 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2245 (9.13, 2.24, 42.19 ppm): 1 chemical-shift based assignment, quality = 0.67, support = 0.02, residual support = 0.02: HN VAL 108 - HB3 ASP- 76 20.66 +/- 0.62 100.000% *100.0000% (0.67 0.02 0.02) = 100.000% kept Distance limit 3.56 A violated in 20 structures by 17.10 A, eliminated. Peak unassigned. Peak 2246 (9.12, 2.90, 42.19 ppm): 1 chemical-shift based assignment, quality = 0.487, support = 0.02, residual support = 0.02: HN VAL 108 - HB2 ASP- 76 20.70 +/- 0.55 100.000% *100.0000% (0.49 0.02 0.02) = 100.000% kept Distance limit 3.70 A violated in 20 structures by 17.00 A, eliminated. Peak unassigned. Peak 2247 (8.10, 3.58, 65.17 ppm): 2 chemical-shift based assignments, quality = 0.354, support = 0.02, residual support = 0.02: HN THR 26 - HA THR 77 12.66 +/- 0.33 54.772% * 53.6187% (0.38 0.02 0.02) = 58.333% kept HN CYS 53 - HA THR 77 13.10 +/- 0.60 45.228% * 46.3813% (0.32 0.02 0.02) = 41.667% kept Distance limit 3.83 A violated in 20 structures by 7.59 A, eliminated. Peak unassigned. Peak 2248 (8.54, 3.58, 65.17 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 4.16, residual support = 20.0: O HN ASP- 78 - HA THR 77 3.40 +/- 0.03 99.286% * 98.7608% (0.38 4.16 20.02) = 99.991% kept HN VAL 75 - HA THR 77 7.74 +/- 0.12 0.714% * 1.2392% (0.98 0.02 0.02) = 0.009% Distance limit 4.11 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 = 0.236, support = 4.01, residual support = 33.6: O HN THR 77 - HA THR 77 2.78 +/- 0.02 100.000% *100.0000% (0.24 4.01 33.59) = 100.000% kept Distance limit 3.75 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 = 0.607, support = 1.84, residual support = 7.76: T QD PHE 45 - QG2 THR 77 1.95 +/- 0.13 100.000% *100.0000% (0.61 1.84 7.76) = 100.000% kept Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 2251 (8.47, 1.30, 23.34 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 2.74, residual support = 6.22: HN THR 46 - QG2 THR 77 1.87 +/- 0.15 98.935% * 97.9223% (0.73 2.74 6.22) = 99.995% kept HN MET 92 - QG2 THR 77 6.00 +/- 2.23 1.057% * 0.4234% (0.43 0.02 0.02) = 0.005% HN LYS+ 74 - QG2 THR 77 9.34 +/- 0.21 0.007% * 0.9422% (0.96 0.02 0.02) = 0.000% HN LYS+ 112 - QG2 THR 77 14.33 +/- 0.29 0.001% * 0.2323% (0.24 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 77 25.79 +/- 4.38 0.000% * 0.4797% (0.49 0.02 0.02) = 0.000% Distance limit 3.64 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 = 0.726, support = 3.41, residual support = 33.6: HN THR 77 - QG2 THR 77 2.09 +/- 0.25 100.000% *100.0000% (0.73 3.41 33.59) = 100.000% kept Distance limit 3.29 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 = 0.331, support = 1.5, residual support = 6.55: HA ALA 20 - HB2 LYS+ 74 3.17 +/- 0.57 99.911% * 98.5407% (0.33 1.50 6.55) = 99.999% kept HA LEU 71 - HB2 LYS+ 74 11.39 +/- 0.70 0.089% * 1.4593% (0.37 0.02 0.02) = 0.001% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 2254 (4.64, 1.41, 36.69 ppm): 2 chemical-shift based assignments, quality = 0.546, support = 1.5, residual support = 6.55: HA ALA 20 - HB3 LYS+ 74 2.53 +/- 0.45 99.967% * 98.5407% (0.55 1.50 6.55) = 100.000% kept HA LEU 71 - HB3 LYS+ 74 10.73 +/- 0.45 0.033% * 1.4593% (0.61 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2255 (4.94, 1.41, 36.69 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 5.73, residual support = 147.2: O HA LYS+ 74 - HB3 LYS+ 74 2.88 +/- 0.13 99.996% * 99.8135% (0.61 5.73 147.20) = 100.000% kept HA THR 94 - HB3 LYS+ 74 15.83 +/- 0.49 0.004% * 0.1865% (0.32 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 2256 (5.05, 2.06, 34.10 ppm): 1 chemical-shift based assignment, quality = 0.198, support = 5.91, residual support = 117.6: O T HA PRO 93 - HB2 PRO 93 2.50 +/- 0.21 100.000% *100.0000% (0.20 5.91 117.63) = 100.000% kept Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 2257 (1.71, 1.36, 34.10 ppm): 5 chemical-shift based assignments, quality = 0.763, support = 0.0195, residual support = 0.0195: QG1 ILE 56 - HB3 PRO 93 6.99 +/- 1.07 96.156% * 27.7567% (0.78 0.02 0.02) = 97.503% kept QD LYS+ 106 - HB3 PRO 93 12.95 +/- 0.70 2.712% * 19.3652% (0.55 0.02 0.02) = 1.919% HB2 LEU 73 - HB3 PRO 93 17.59 +/- 1.34 0.729% * 9.8599% (0.28 0.02 0.02) = 0.263% QD LYS+ 99 - HB3 PRO 93 20.21 +/- 0.42 0.218% * 21.5091% (0.61 0.02 0.02) = 0.171% HB3 LYS+ 99 - HB3 PRO 93 20.89 +/- 0.57 0.184% * 21.5091% (0.61 0.02 0.02) = 0.145% Distance limit 3.64 A violated in 20 structures by 3.35 A, eliminated. Peak unassigned. Peak 2258 (2.07, 1.36, 34.10 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 5.62, residual support = 117.6: O HB2 PRO 93 - HB3 PRO 93 1.75 +/- 0.00 99.904% * 98.7197% (0.61 5.62 117.63) = 100.000% kept HG3 PRO 52 - HB3 PRO 93 6.59 +/- 1.59 0.093% * 0.2489% (0.43 0.02 0.02) = 0.000% HG2 PRO 58 - HB3 PRO 93 11.97 +/- 0.78 0.001% * 0.2489% (0.43 0.02 0.02) = 0.000% HB2 ARG+ 54 - HB3 PRO 93 11.47 +/- 0.84 0.001% * 0.1147% (0.20 0.02 0.02) = 0.000% HB2 GLU- 14 - HB3 PRO 93 27.24 +/- 2.10 0.000% * 0.3164% (0.55 0.02 0.02) = 0.000% HG2 MET 11 - HB3 PRO 93 34.43 +/- 4.22 0.000% * 0.3514% (0.61 0.02 0.02) = 0.000% Distance limit 2.95 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 = 0.835, support = 4.9, residual support = 117.6: O HA PRO 93 - HB3 PRO 93 2.54 +/- 0.21 100.000% *100.0000% (0.84 4.90 117.63) = 100.000% kept Distance limit 3.79 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 = 0.546, support = 0.02, residual support = 0.02: QD PHE 45 - HB3 PRO 93 6.74 +/- 0.90 100.000% *100.0000% (0.55 0.02 0.02) = 100.000% kept Distance limit 4.35 A violated in 20 structures by 2.40 A, eliminated. Peak unassigned. Peak 2263 (0.74, 2.73, 33.78 ppm): 6 chemical-shift based assignments, quality = 0.536, support = 0.0196, residual support = 0.0196: QD1 ILE 19 - HG2 GLN 30 9.37 +/- 0.86 14.924% * 22.7287% (0.88 0.02 0.02) = 36.045% kept QG1 VAL 41 - HG2 GLN 30 6.91 +/- 0.86 66.081% * 5.0969% (0.20 0.02 0.02) = 35.790% kept QG1 VAL 43 - HG2 GLN 30 9.19 +/- 1.10 12.695% * 11.0632% (0.43 0.02 0.02) = 14.925% kept QG2 VAL 18 - HG2 GLN 30 11.42 +/- 0.78 3.622% * 20.1585% (0.78 0.02 0.02) = 7.758% kept QD2 LEU 104 - HG2 GLN 30 12.54 +/- 0.84 1.829% * 17.1779% (0.67 0.02 0.02) = 3.338% kept QG2 THR 46 - HG2 GLN 30 14.45 +/- 0.81 0.849% * 23.7748% (0.92 0.02 0.02) = 2.144% Distance limit 4.05 A violated in 20 structures by 2.36 A, eliminated. Peak unassigned. Peak 2264 (1.52, 2.73, 33.78 ppm): 8 chemical-shift based assignments, quality = 0.325, support = 0.75, residual support = 5.72: T QG2 THR 26 - HG2 GLN 30 2.55 +/- 0.71 99.976% * 77.4393% (0.32 0.75 5.72) = 99.999% kept HG LEU 104 - HG2 GLN 30 16.44 +/- 1.32 0.007% * 3.0961% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG2 GLN 30 13.61 +/- 0.85 0.012% * 1.7685% (0.28 0.02 0.02) = 0.000% T QD LYS+ 66 - HG2 GLN 30 19.54 +/- 0.79 0.001% * 6.3291% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG2 GLN 30 17.87 +/- 1.48 0.002% * 2.7323% (0.43 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HG2 GLN 30 20.89 +/- 0.78 0.001% * 3.0961% (0.49 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HG2 GLN 30 23.51 +/- 0.73 0.001% * 3.4735% (0.55 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG2 GLN 30 27.59 +/- 1.10 0.000% * 2.0650% (0.32 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.01 A, kept. Peak 2265 (0.36, 1.19, 32.81 ppm): 3 chemical-shift based assignments, quality = 0.882, support = 6.55, residual support = 202.9: O T HG2 LYS+ 112 - HB3 LYS+ 112 2.77 +/- 0.16 99.962% * 99.4136% (0.88 6.55 202.89) = 100.000% kept QG1 VAL 42 - HB3 LYS+ 112 10.93 +/- 0.39 0.029% * 0.3173% (0.92 0.02 0.02) = 0.000% QB ALA 47 - HB3 LYS+ 112 13.50 +/- 0.90 0.009% * 0.2691% (0.78 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2266 (3.47, 1.19, 32.81 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 5.98, residual support = 202.9: O T HA LYS+ 112 - HB3 LYS+ 112 2.82 +/- 0.03 99.994% * 99.8870% (0.49 5.98 202.89) = 100.000% kept HB2 HIS 122 - HB3 LYS+ 112 14.31 +/- 0.66 0.006% * 0.1130% (0.16 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 2267 (8.49, 1.19, 32.81 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 5.38, residual support = 202.9: O HN LYS+ 112 - HB3 LYS+ 112 2.98 +/- 0.56 99.998% * 99.3593% (0.92 5.38 202.89) = 100.000% kept HN LYS+ 74 - HB3 LYS+ 112 19.03 +/- 0.51 0.002% * 0.2426% (0.61 0.02 0.02) = 0.000% HN MET 11 - HB3 LYS+ 112 31.87 +/- 3.10 0.000% * 0.3981% (1.00 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 2268 (8.50, 1.37, 32.81 ppm): 4 chemical-shift based assignments, quality = 0.667, support = 5.71, residual support = 202.9: O HN LYS+ 112 - HB2 LYS+ 112 2.33 +/- 0.51 99.997% * 99.3761% (0.67 5.71 202.89) = 100.000% kept HN LYS+ 112 - HB VAL 42 16.06 +/- 0.41 0.002% * 0.2739% (0.52 0.02 0.02) = 0.000% HN MET 11 - HB VAL 42 24.13 +/- 3.79 0.001% * 0.1541% (0.30 0.02 0.02) = 0.000% HN MET 11 - HB2 LYS+ 112 32.35 +/- 3.13 0.000% * 0.1959% (0.38 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 2269 (5.28, 1.39, 32.90 ppm): 2 chemical-shift based assignments, quality = 0.694, support = 1.63, residual support = 3.57: HA PHE 72 - HB VAL 42 3.69 +/- 0.15 99.992% * 99.3555% (0.69 1.63 3.57) = 100.000% kept HA PHE 72 - HB2 LYS+ 112 17.80 +/- 0.59 0.008% * 0.6445% (0.37 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 2270 (8.95, 1.39, 32.90 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 4.9, residual support = 81.0: O HN VAL 42 - HB VAL 42 2.34 +/- 0.06 94.225% * 66.2709% (0.61 4.97 83.46) = 97.020% kept HN LEU 73 - HB VAL 42 3.74 +/- 0.11 5.766% * 33.2651% (0.61 2.50 2.49) = 2.980% kept HN LYS+ 106 - HB VAL 42 11.67 +/- 0.32 0.006% * 0.1198% (0.27 0.02 0.02) = 0.000% HN LYS+ 106 - HB2 LYS+ 112 14.82 +/- 0.30 0.001% * 0.0631% (0.14 0.02 0.02) = 0.000% HN VAL 42 - HB2 LYS+ 112 17.64 +/- 0.52 0.001% * 0.1405% (0.32 0.02 0.02) = 0.000% HN LEU 73 - HB2 LYS+ 112 17.71 +/- 0.57 0.001% * 0.1405% (0.32 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 2271 (7.30, 1.39, 32.90 ppm): 4 chemical-shift based assignments, quality = 0.397, support = 2.0, residual support = 3.45: QD PHE 60 - HB VAL 42 3.95 +/- 0.55 99.684% * 96.8350% (0.40 2.00 3.45) = 99.998% kept QD PHE 60 - HB2 LYS+ 112 11.02 +/- 0.40 0.282% * 0.5105% (0.21 0.02 0.02) = 0.001% HN LYS+ 81 - HB VAL 42 15.68 +/- 0.40 0.032% * 1.7382% (0.71 0.02 0.02) = 0.001% HN LYS+ 81 - HB2 LYS+ 112 24.72 +/- 0.96 0.002% * 0.9163% (0.38 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 3 structures by 0.10 A, kept. Peak 2272 (6.71, 1.39, 32.90 ppm): 4 chemical-shift based assignments, quality = 0.299, support = 1.05, residual support = 3.57: T QD PHE 72 - HB VAL 42 3.57 +/- 0.29 89.628% * 19.3202% (0.17 0.97 3.57) = 67.798% kept HZ PHE 72 - HB VAL 42 5.18 +/- 0.19 10.309% * 79.7756% (0.57 1.21 3.57) = 32.201% kept HZ PHE 72 - HB2 LYS+ 112 14.13 +/- 0.70 0.027% * 0.6949% (0.30 0.02 0.02) = 0.001% T QD PHE 72 - HB2 LYS+ 112 13.54 +/- 0.58 0.035% * 0.2093% (0.09 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 2273 (8.88, 4.14, 45.70 ppm): 1 chemical-shift based assignment, quality = 0.995, support = 0.02, residual support = 0.02: HN LEU 40 - HA1 GLY 101 11.44 +/- 1.16 100.000% *100.0000% (1.00 0.02 0.02) = 100.000% kept Distance limit 3.57 A violated in 20 structures by 7.86 A, eliminated. Peak unassigned. Peak 2274 (8.87, 3.52, 45.70 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 0.02, residual support = 0.02: HN LEU 40 - HA2 GLY 101 11.41 +/- 0.68 100.000% *100.0000% (0.61 0.02 0.02) = 100.000% kept Distance limit 3.42 A violated in 20 structures by 7.99 A, eliminated. Peak unassigned. Peak 2275 (8.24, 4.31, 53.06 ppm): 1 chemical-shift based assignment, quality = 0.67, support = 1.73, residual support = 3.49: O HN SER 13 - HA ALA 12 2.54 +/- 0.18 100.000% *100.0000% (0.67 1.73 3.49) = 100.000% kept Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 2276 (8.38, 4.31, 53.06 ppm): 2 chemical-shift based assignments, quality = 0.694, support = 2.29, residual support = 12.7: O HN ALA 12 - HA ALA 12 2.83 +/- 0.08 100.000% * 99.7040% (0.69 2.29 12.67) = 100.000% kept HN ASN 35 - HA ALA 12 24.77 +/- 2.55 0.000% * 0.2960% (0.24 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 2277 (8.36, 1.39, 19.22 ppm): 2 chemical-shift based assignments, quality = 0.175, support = 2.28, residual support = 12.7: O HN ALA 12 - QB ALA 12 2.73 +/- 0.22 99.999% * 96.4358% (0.17 2.28 12.67) = 100.000% kept HN ASN 35 - QB ALA 12 20.35 +/- 2.83 0.001% * 3.5642% (0.74 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2278 (8.39, 4.29, 56.56 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 3.49, residual support = 12.3: O HN ALA 12 - HA MET 11 2.59 +/- 0.20 100.000% * 98.1815% (0.38 3.49 12.31) = 100.000% kept HN PHE 97 - HA MET 11 31.00 +/- 3.20 0.000% * 0.9093% (0.61 0.02 0.02) = 0.000% HN LEU 115 - HA MET 11 32.52 +/- 2.76 0.000% * 0.9093% (0.61 0.02 0.02) = 0.000% Distance limit 3.31 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 = 0.923, support = 3.62, residual support = 12.3: HN ALA 12 - HG3 MET 11 3.80 +/- 0.31 94.524% * 99.3829% (0.92 3.62 12.31) = 99.989% kept HN ALA 12 - HB3 GLU- 14 7.40 +/- 1.52 5.466% * 0.1821% (0.31 0.02 0.02) = 0.011% HN ASN 35 - HB3 GLU- 14 21.54 +/- 2.13 0.004% * 0.0548% (0.09 0.02 0.02) = 0.000% HN ASN 35 - HG3 MET 11 26.36 +/- 3.16 0.001% * 0.1656% (0.28 0.02 0.02) = 0.000% HN PHE 97 - HB3 GLU- 14 24.07 +/- 1.76 0.002% * 0.0267% (0.04 0.02 0.02) = 0.000% HN LEU 115 - HB3 GLU- 14 24.57 +/- 1.59 0.002% * 0.0267% (0.04 0.02 0.02) = 0.000% HN PHE 97 - HG3 MET 11 31.85 +/- 3.30 0.000% * 0.0806% (0.14 0.02 0.02) = 0.000% HN LEU 115 - HG3 MET 11 33.23 +/- 3.08 0.000% * 0.0806% (0.14 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 2280 (8.32, 4.41, 58.75 ppm): 15 chemical-shift based assignments, quality = 0.835, support = 2.11, residual support = 6.77: O HN GLU- 14 - HA SER 13 2.52 +/- 0.21 99.976% * 95.6183% (0.84 2.11 6.77) = 100.000% kept HN GLN 30 - HA SER 37 12.38 +/- 0.25 0.008% * 0.1726% (0.16 0.02 0.02) = 0.000% HN LYS+ 99 - HA SER 37 12.74 +/- 0.39 0.007% * 0.1385% (0.13 0.02 0.02) = 0.000% HN ASP- 86 - HA THR 46 14.68 +/- 0.29 0.003% * 0.1853% (0.17 0.02 0.02) = 0.000% HE1 HIS 122 - HA SER 37 15.17 +/- 1.25 0.003% * 0.1726% (0.16 0.02 0.02) = 0.000% HN GLN 30 - HA SER 13 21.36 +/- 1.52 0.000% * 0.6577% (0.61 0.02 0.02) = 0.000% HE1 HIS 122 - HA THR 46 17.58 +/- 1.02 0.001% * 0.2309% (0.21 0.02 0.02) = 0.000% HN GLU- 14 - HA SER 37 19.54 +/- 1.62 0.001% * 0.2377% (0.22 0.02 0.02) = 0.000% HN LYS+ 99 - HA THR 46 19.23 +/- 0.20 0.001% * 0.1853% (0.17 0.02 0.02) = 0.000% HN GLN 30 - HA THR 46 20.22 +/- 0.37 0.000% * 0.2309% (0.21 0.02 0.02) = 0.000% HE1 HIS 122 - HA SER 13 25.40 +/- 1.04 0.000% * 0.6577% (0.61 0.02 0.02) = 0.000% HN LYS+ 99 - HA SER 13 26.30 +/- 1.01 0.000% * 0.5278% (0.49 0.02 0.02) = 0.000% HN GLU- 14 - HA THR 46 26.11 +/- 1.40 0.000% * 0.3180% (0.29 0.02 0.02) = 0.000% HN ASP- 86 - HA SER 37 22.37 +/- 0.44 0.000% * 0.1385% (0.13 0.02 0.02) = 0.000% HN ASP- 86 - HA SER 13 31.91 +/- 1.36 0.000% * 0.5278% (0.49 0.02 0.02) = 0.000% Distance limit 3.36 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 = 0.661, support = 0.0196, residual support = 0.0196: HN ILE 19 - HA SER 13 14.08 +/- 1.35 17.539% * 39.5425% (0.98 0.02 0.02) = 58.972% kept HN ILE 19 - HA THR 46 14.98 +/- 0.63 10.852% * 13.8844% (0.34 0.02 0.02) = 12.812% kept HN LEU 73 - HA THR 46 13.94 +/- 0.45 16.556% * 3.9384% (0.10 0.02 0.02) = 5.544% kept HN VAL 42 - HA THR 46 14.26 +/- 0.19 14.399% * 3.9384% (0.10 0.02 0.02) = 4.822% kept HN LEU 73 - HA SER 13 17.08 +/- 1.06 4.982% * 11.2164% (0.28 0.02 0.02) = 4.752% kept HN VAL 42 - HA SER 37 13.71 +/- 0.21 18.107% * 2.9434% (0.07 0.02 0.02) = 4.532% kept HN ILE 19 - HA SER 37 17.41 +/- 0.51 4.399% * 10.3768% (0.26 0.02 0.02) = 3.881% kept HN LEU 73 - HA SER 37 14.89 +/- 0.33 11.194% * 2.9434% (0.07 0.02 0.02) = 2.802% kept HN VAL 42 - HA SER 13 19.90 +/- 0.97 1.973% * 11.2164% (0.28 0.02 0.02) = 1.882% Distance limit 3.61 A violated in 20 structures by 6.72 A, eliminated. Peak unassigned. Peak 2282 (7.91, 3.88, 64.19 ppm): 6 chemical-shift based assignments, quality = 0.654, support = 2.74, residual support = 24.2: O HN SER 37 - HB3 SER 37 3.27 +/- 0.49 99.992% * 97.7620% (0.65 2.74 24.16) = 100.000% kept HN ILE 119 - HB3 SER 37 19.63 +/- 0.38 0.003% * 0.4862% (0.44 0.02 0.02) = 0.000% HN SER 37 - QB SER 13 19.86 +/- 1.57 0.003% * 0.3972% (0.36 0.02 0.02) = 0.000% HN ILE 89 - HB3 SER 37 24.16 +/- 0.59 0.001% * 0.6968% (0.64 0.02 0.02) = 0.000% HN ILE 119 - QB SER 13 21.92 +/- 0.92 0.001% * 0.2703% (0.25 0.02 0.02) = 0.000% HN ILE 89 - QB SER 13 30.57 +/- 1.75 0.000% * 0.3874% (0.35 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 2283 (4.34, 1.92, 30.50 ppm): 4 chemical-shift based assignments, quality = 0.464, support = 0.0198, residual support = 0.0198: HA PHE 59 - HB3 GLU- 14 18.02 +/- 1.54 84.644% * 22.6512% (0.43 0.02 0.02) = 86.763% kept HA TRP 87 - HB3 GLU- 14 30.85 +/- 2.07 3.669% * 52.4684% (1.00 0.02 0.02) = 8.712% kept HA PHE 59 - HG3 MET 11 26.75 +/- 3.08 10.440% * 7.5023% (0.14 0.02 0.02) = 3.544% kept HA TRP 87 - HG3 MET 11 37.65 +/- 4.01 1.247% * 17.3781% (0.33 0.02 0.02) = 0.980% Distance limit 3.81 A violated in 20 structures by 13.72 A, eliminated. Peak unassigned. Peak 2285 (8.33, 1.92, 30.50 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 3.75, residual support = 41.4: O HN GLU- 14 - HB3 GLU- 14 3.29 +/- 0.31 98.936% * 98.1756% (0.84 3.75 41.41) = 99.998% kept HN GLU- 14 - HG3 MET 11 8.69 +/- 1.25 1.062% * 0.1733% (0.28 0.02 0.02) = 0.002% HE1 HIS 122 - HB3 GLU- 14 22.69 +/- 1.85 0.001% * 0.6140% (0.98 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 GLU- 14 23.88 +/- 1.81 0.001% * 0.6264% (1.00 0.02 0.02) = 0.000% HE1 HIS 122 - HG3 MET 11 30.24 +/- 2.96 0.000% * 0.2034% (0.32 0.02 0.02) = 0.000% HN LYS+ 99 - HG3 MET 11 30.63 +/- 2.97 0.000% * 0.2075% (0.33 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 2286 (8.34, 2.08, 30.50 ppm): 8 chemical-shift based assignments, quality = 0.198, support = 3.76, residual support = 41.4: O HN GLU- 14 - HB2 GLU- 14 3.13 +/- 0.48 99.377% * 96.2638% (0.20 3.76 41.41) = 99.999% kept HN GLU- 14 - HG2 MET 11 8.32 +/- 1.38 0.618% * 0.1912% (0.07 0.02 0.02) = 0.001% HE1 HIS 122 - HB2 GLU- 14 23.18 +/- 1.91 0.001% * 0.9712% (0.38 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 GLU- 14 24.42 +/- 1.87 0.001% * 1.2596% (0.49 0.02 0.02) = 0.000% HN ASN 35 - HB2 GLU- 14 22.09 +/- 2.11 0.002% * 0.3502% (0.14 0.02 0.02) = 0.000% HN LYS+ 99 - HG2 MET 11 30.54 +/- 2.95 0.000% * 0.4704% (0.18 0.02 0.02) = 0.000% HN ASN 35 - HG2 MET 11 26.36 +/- 3.27 0.001% * 0.1308% (0.05 0.02 0.02) = 0.000% HE1 HIS 122 - HG2 MET 11 30.09 +/- 2.93 0.000% * 0.3627% (0.14 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 2289 (8.65, 4.41, 56.54 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 2.04, residual support = 5.38: O HN GLY 16 - HA GLU- 15 2.56 +/- 0.16 99.990% * 97.4032% (0.92 2.04 5.38) = 100.000% kept HN GLY 16 - HA LEU 40 12.90 +/- 0.90 0.007% * 0.7193% (0.70 0.02 0.02) = 0.000% HN SER 117 - HA LEU 40 16.49 +/- 0.47 0.001% * 0.4726% (0.46 0.02 0.02) = 0.000% HN SER 82 - HA LEU 40 18.83 +/- 0.47 0.001% * 0.3347% (0.32 0.02 0.02) = 0.000% HN SER 117 - HA GLU- 15 21.70 +/- 0.60 0.000% * 0.6265% (0.61 0.02 0.02) = 0.000% HN SER 82 - HA GLU- 15 24.28 +/- 0.68 0.000% * 0.4437% (0.43 0.02 0.02) = 0.000% Distance limit 3.08 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 = 0.667, support = 4.99, residual support = 94.3: O HN ASN 28 - HA ASN 28 2.76 +/- 0.03 99.999% * 99.5322% (0.67 4.99 94.33) = 100.000% kept HN ASN 69 - HA ASN 28 20.90 +/- 0.67 0.001% * 0.4678% (0.78 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2291 (1.36, 4.13, 56.27 ppm): 10 chemical-shift based assignments, quality = 0.839, support = 0.019, residual support = 0.192: T QB ALA 84 - HA ASN 28 10.12 +/- 0.34 33.906% * 18.0391% (1.00 0.02 0.02) = 50.314% kept HG LEU 98 - HA ASN 28 10.76 +/- 0.70 24.563% * 16.7357% (0.92 0.02 0.02) = 33.816% kept HB3 LEU 80 - HA ASN 28 10.25 +/- 0.35 31.261% * 4.2740% (0.24 0.02 1.60) = 10.991% kept HB3 ASP- 44 - HA ASN 28 16.28 +/- 0.61 1.979% * 9.9001% (0.55 0.02 0.02) = 1.611% HG3 LYS+ 102 - HA ASN 28 13.81 +/- 1.03 5.796% * 2.4536% (0.14 0.02 0.02) = 1.170% HB3 PRO 93 - HA ASN 28 20.89 +/- 1.33 0.471% * 18.1296% (1.00 0.02 0.02) = 0.702% T QB ALA 124 - HA ASN 28 20.11 +/- 1.15 0.582% * 14.1901% (0.78 0.02 0.02) = 0.679% HG3 LYS+ 106 - HA ASN 28 18.42 +/- 0.52 0.938% * 5.8858% (0.32 0.02 0.02) = 0.454% HB2 LEU 63 - HA ASN 28 20.96 +/- 0.38 0.425% * 6.8042% (0.38 0.02 0.02) = 0.238% HB2 LYS+ 112 - HA ASN 28 27.69 +/- 0.49 0.080% * 3.5878% (0.20 0.02 0.02) = 0.024% Distance limit 3.70 A violated in 20 structures by 4.89 A, eliminated. Peak unassigned. Peak 2292 (0.79, 4.13, 56.27 ppm): 4 chemical-shift based assignments, quality = 0.325, support = 2.62, residual support = 11.1: HG LEU 31 - HA ASN 28 3.24 +/- 0.21 99.683% * 95.4782% (0.32 2.62 11.05) = 99.996% kept QD2 LEU 73 - HA ASN 28 8.58 +/- 0.36 0.315% * 1.2253% (0.55 0.02 0.02) = 0.004% QD1 ILE 56 - HA ASN 28 21.31 +/- 0.53 0.001% * 2.0712% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 121 - HA ASN 28 24.35 +/- 0.54 0.001% * 1.2253% (0.55 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 2293 (8.65, 3.96, 45.84 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 2.68, residual support = 5.37: O HN GLY 16 - HA2 GLY 16 2.90 +/- 0.02 99.998% * 99.1704% (0.92 2.68 5.37) = 100.000% kept HN SER 117 - HA2 GLY 16 17.58 +/- 0.67 0.002% * 0.4857% (0.61 0.02 0.02) = 0.000% HN SER 82 - HA2 GLY 16 23.92 +/- 0.52 0.000% * 0.3440% (0.43 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 2294 (7.70, 3.96, 45.84 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 3.26, residual support = 10.5: O HN GLN 17 - HA2 GLY 16 3.46 +/- 0.05 99.262% * 98.1284% (0.38 3.26 10.50) = 99.998% kept HD21 ASN 69 - HA2 GLY 16 8.50 +/- 1.18 0.626% * 0.2638% (0.16 0.02 0.02) = 0.002% HN ALA 61 - HA2 GLY 16 10.94 +/- 0.69 0.111% * 0.3174% (0.20 0.02 0.02) = 0.000% HE3 TRP 87 - HA2 GLY 16 23.78 +/- 0.70 0.001% * 0.9729% (0.61 0.02 0.02) = 0.000% HN TRP 87 - HA2 GLY 16 24.49 +/- 0.56 0.001% * 0.3174% (0.20 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 2295 (7.70, 4.04, 45.84 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 3.26, residual support = 10.5: O HN GLN 17 - HA1 GLY 16 3.23 +/- 0.06 99.547% * 98.1284% (0.38 3.26 10.50) = 99.999% kept HD21 ASN 69 - HA1 GLY 16 8.55 +/- 0.97 0.372% * 0.2638% (0.16 0.02 0.02) = 0.001% HN ALA 61 - HA1 GLY 16 10.77 +/- 0.69 0.080% * 0.3174% (0.20 0.02 0.02) = 0.000% HE3 TRP 87 - HA1 GLY 16 22.36 +/- 0.67 0.001% * 0.9729% (0.61 0.02 0.02) = 0.000% HN TRP 87 - HA1 GLY 16 23.04 +/- 0.56 0.001% * 0.3174% (0.20 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 2296 (8.64, 4.04, 45.84 ppm): 2 chemical-shift based assignments, quality = 0.278, support = 2.68, residual support = 5.37: O HN GLY 16 - HA1 GLY 16 2.29 +/- 0.02 100.000% * 97.4020% (0.28 2.68 5.37) = 100.000% kept HN SER 82 - HA1 GLY 16 22.35 +/- 0.56 0.000% * 2.5980% (1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 2297 (1.80, 2.21, 33.80 ppm): 10 chemical-shift based assignments, quality = 0.298, support = 4.31, residual support = 84.4: O T HB3 GLN 17 - QG GLN 17 2.43 +/- 0.12 98.370% * 96.7755% (0.30 4.31 84.41) = 99.989% kept QB LYS+ 65 - QG GLN 17 5.95 +/- 1.31 1.239% * 0.7586% (0.50 0.02 0.02) = 0.010% HB2 LEU 71 - HB VAL 70 6.37 +/- 0.16 0.319% * 0.1798% (0.12 0.02 33.34) = 0.001% HB2 LEU 71 - QG GLN 17 9.45 +/- 0.96 0.036% * 0.7856% (0.52 0.02 0.02) = 0.000% QB LYS+ 65 - HB VAL 70 10.32 +/- 1.26 0.023% * 0.1736% (0.12 0.02 0.02) = 0.000% T HB3 GLN 17 - HB VAL 70 11.54 +/- 1.62 0.012% * 0.1027% (0.07 0.02 0.02) = 0.000% QB LYS+ 102 - HB VAL 70 15.23 +/- 1.19 0.002% * 0.1472% (0.10 0.02 0.02) = 0.000% QB LYS+ 102 - QG GLN 17 20.30 +/- 0.95 0.000% * 0.6432% (0.43 0.02 0.02) = 0.000% HG2 PRO 93 - QG GLN 17 20.96 +/- 1.33 0.000% * 0.3530% (0.23 0.02 0.02) = 0.000% HG2 PRO 93 - HB VAL 70 23.48 +/- 1.03 0.000% * 0.0808% (0.05 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 2298 (7.70, 2.21, 33.80 ppm): 10 chemical-shift based assignments, quality = 0.205, support = 5.26, residual support = 84.4: HN GLN 17 - QG GLN 17 2.52 +/- 0.58 94.957% * 98.4823% (0.20 5.26 84.41) = 99.998% kept HD21 ASN 69 - HB VAL 70 5.42 +/- 1.14 4.735% * 0.0376% (0.02 0.02 20.15) = 0.002% HN ALA 61 - QG GLN 17 8.72 +/- 0.77 0.181% * 0.1976% (0.11 0.02 0.02) = 0.000% HN GLN 17 - HB VAL 70 9.46 +/- 1.48 0.093% * 0.0858% (0.05 0.02 0.02) = 0.000% HD21 ASN 69 - QG GLN 17 12.07 +/- 0.95 0.017% * 0.1642% (0.09 0.02 0.02) = 0.000% HN ALA 61 - HB VAL 70 12.31 +/- 1.27 0.015% * 0.0452% (0.02 0.02 0.02) = 0.000% HE3 TRP 87 - QG GLN 17 22.16 +/- 0.84 0.000% * 0.6057% (0.33 0.02 0.02) = 0.000% HE3 TRP 87 - HB VAL 70 19.38 +/- 0.59 0.001% * 0.1386% (0.08 0.02 0.02) = 0.000% HN TRP 87 - QG GLN 17 22.06 +/- 0.95 0.000% * 0.1976% (0.11 0.02 0.02) = 0.000% HN TRP 87 - HB VAL 70 21.01 +/- 0.56 0.001% * 0.0452% (0.02 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 2299 (8.27, 2.21, 33.80 ppm): 2 chemical-shift based assignments, quality = 0.543, support = 5.51, residual support = 42.1: HN VAL 18 - QG GLN 17 3.46 +/- 0.28 99.876% * 99.9170% (0.54 5.51 42.06) = 100.000% kept HN VAL 18 - HB VAL 70 11.23 +/- 1.46 0.124% * 0.0830% (0.12 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 2300 (7.70, 1.79, 31.50 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 4.93, residual support = 84.4: O HN GLN 17 - HB3 GLN 17 2.69 +/- 0.41 99.898% * 98.7534% (0.38 4.93 84.41) = 100.000% kept HN ALA 61 - HB3 GLN 17 9.60 +/- 0.82 0.093% * 0.2114% (0.20 0.02 0.02) = 0.000% HD21 ASN 69 - HB3 GLN 17 13.62 +/- 1.19 0.008% * 0.1757% (0.16 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 GLN 17 25.03 +/- 0.63 0.000% * 0.6480% (0.61 0.02 0.02) = 0.000% HN TRP 87 - HB3 GLN 17 24.92 +/- 0.59 0.000% * 0.2114% (0.20 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2301 (8.27, 1.79, 31.50 ppm): 1 chemical-shift based assignment, quality = 0.995, support = 5.17, residual support = 42.1: HN VAL 18 - HB3 GLN 17 3.54 +/- 0.48 100.000% *100.0000% (1.00 5.17 42.06) = 100.000% kept Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 2302 (1.80, 4.42, 54.38 ppm): 5 chemical-shift based assignments, quality = 0.546, support = 4.11, residual support = 84.4: O T HB3 GLN 17 - HA GLN 17 2.65 +/- 0.26 97.958% * 97.3194% (0.55 4.11 84.41) = 99.983% kept QB LYS+ 65 - HA GLN 17 5.18 +/- 0.28 1.992% * 0.8004% (0.92 0.02 0.02) = 0.017% HB2 LEU 71 - HA GLN 17 9.90 +/- 0.68 0.049% * 0.8290% (0.96 0.02 0.02) = 0.000% QB LYS+ 102 - HA GLN 17 21.21 +/- 0.92 0.000% * 0.6787% (0.78 0.02 0.02) = 0.000% HG2 PRO 93 - HA GLN 17 21.76 +/- 1.20 0.000% * 0.3725% (0.43 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 2303 (1.80, 2.01, 31.84 ppm): 15 chemical-shift based assignments, quality = 0.132, support = 4.0, residual support = 84.4: O T HB3 GLN 17 - HB2 GLN 17 1.75 +/- 0.00 99.825% * 88.5750% (0.13 4.00 84.41) = 99.999% kept T HB3 GLN 17 - QB GLU- 15 5.92 +/- 0.67 0.094% * 0.4971% (0.15 0.02 0.13) = 0.001% QB LYS+ 65 - HB2 GLN 17 6.50 +/- 0.48 0.043% * 0.7487% (0.22 0.02 0.02) = 0.000% HB2 LEU 71 - QB GLU- 15 7.83 +/- 1.40 0.024% * 0.8703% (0.26 0.02 0.02) = 0.000% QB LYS+ 65 - QB GLU- 15 8.93 +/- 0.70 0.007% * 0.8403% (0.25 0.02 0.02) = 0.000% QB LYS+ 65 - HB3 PRO 68 10.32 +/- 0.07 0.002% * 1.4228% (0.42 0.02 0.02) = 0.000% HB2 LEU 71 - HB3 PRO 68 12.07 +/- 0.42 0.001% * 1.4735% (0.44 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 GLN 17 11.15 +/- 0.72 0.002% * 0.7753% (0.23 0.02 0.02) = 0.000% T HB3 GLN 17 - HB3 PRO 68 13.81 +/- 0.90 0.000% * 0.8417% (0.25 0.02 0.02) = 0.000% QB LYS+ 102 - HB3 PRO 68 19.82 +/- 1.30 0.000% * 1.2064% (0.36 0.02 0.02) = 0.000% QB LYS+ 102 - QB GLU- 15 20.36 +/- 1.50 0.000% * 0.7125% (0.21 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 GLN 17 22.68 +/- 0.86 0.000% * 0.6348% (0.19 0.02 0.02) = 0.000% HG2 PRO 93 - HB2 GLN 17 22.35 +/- 1.56 0.000% * 0.3484% (0.10 0.02 0.02) = 0.000% HG2 PRO 93 - QB GLU- 15 25.34 +/- 1.00 0.000% * 0.3910% (0.12 0.02 0.02) = 0.000% HG2 PRO 93 - HB3 PRO 68 27.65 +/- 1.04 0.000% * 0.6621% (0.20 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 2304 (4.75, 2.01, 31.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2305 (8.27, 2.01, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.241, support = 5.17, residual support = 42.1: HN VAL 18 - HB2 GLN 17 2.43 +/- 0.40 99.892% * 98.8452% (0.24 5.17 42.06) = 100.000% kept HN VAL 18 - QB GLU- 15 8.30 +/- 0.31 0.104% * 0.4288% (0.27 0.02 0.02) = 0.000% HN VAL 18 - HB3 PRO 68 14.50 +/- 0.61 0.004% * 0.7260% (0.46 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 2306 (8.28, 4.42, 54.38 ppm): 2 chemical-shift based assignments, quality = 0.667, support = 5.17, residual support = 42.1: O HN VAL 18 - HA GLN 17 2.60 +/- 0.06 99.999% * 99.8855% (0.67 5.17 42.06) = 100.000% kept HN GLU- 29 - HA GLN 17 18.88 +/- 0.45 0.001% * 0.1145% (0.20 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 2307 (0.38, 4.42, 54.38 ppm): 3 chemical-shift based assignments, quality = 0.43, support = 1.22, residual support = 2.45: T QB ALA 64 - HA GLN 17 2.95 +/- 0.43 99.826% * 98.0515% (0.43 1.22 2.45) = 99.999% kept T QG1 VAL 42 - HA GLN 17 8.81 +/- 0.42 0.172% * 0.7379% (0.20 0.02 0.02) = 0.001% T QB ALA 47 - HA GLN 17 18.03 +/- 0.72 0.002% * 1.2105% (0.32 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.01 A, kept. Peak 2308 (8.28, 1.96, 32.56 ppm): 2 chemical-shift based assignments, quality = 0.667, support = 4.95, residual support = 70.9: O HN VAL 18 - HB VAL 18 2.42 +/- 0.33 99.999% * 99.8803% (0.67 4.95 70.94) = 100.000% kept HN GLU- 29 - HB VAL 18 17.80 +/- 0.73 0.001% * 0.1197% (0.20 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 2309 (2.84, 4.00, 62.64 ppm): 2 chemical-shift based assignments, quality = 0.798, support = 0.598, residual support = 8.56: HA ALA 64 - HA VAL 18 6.41 +/- 0.24 2.059% * 99.4510% (0.96 0.75 10.80) = 79.200% kept T HB2 PHE 72 - HA VAL 18 3.22 +/- 0.51 97.941% * 0.5490% (0.20 0.02 0.02) = 20.800% kept Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 2310 (8.94, 4.00, 62.64 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 4.18, residual support = 16.8: O HN ILE 19 - HA VAL 18 2.19 +/- 0.01 98.893% * 98.3851% (0.49 4.18 16.83) = 99.991% kept HN LEU 73 - HA VAL 18 4.92 +/- 0.56 1.072% * 0.8075% (0.84 0.02 0.02) = 0.009% HN VAL 42 - HA VAL 18 8.42 +/- 0.63 0.034% * 0.8075% (0.84 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 2311 (1.46, 0.86, 22.91 ppm): 8 chemical-shift based assignments, quality = 0.609, support = 0.0195, residual support = 0.0195: HG LEU 73 - QG1 VAL 18 6.63 +/- 0.75 71.632% * 6.7771% (0.32 0.02 0.02) = 50.553% kept HG LEU 67 - QG1 VAL 18 8.81 +/- 0.88 13.947% * 20.7710% (1.00 0.02 0.02) = 30.166% kept HG LEU 40 - QG1 VAL 18 11.48 +/- 1.25 3.128% * 20.4617% (0.98 0.02 0.02) = 6.665% kept HB3 LEU 115 - QG1 VAL 18 11.34 +/- 0.79 3.075% * 20.4617% (0.98 0.02 0.02) = 6.553% kept HG LEU 115 - QG1 VAL 18 10.95 +/- 1.03 3.809% * 8.9670% (0.43 0.02 0.02) = 3.557% kept QB ALA 120 - QG1 VAL 18 12.83 +/- 0.64 1.443% * 8.9670% (0.43 0.02 0.02) = 1.348% HB3 LEU 40 - QG1 VAL 18 11.64 +/- 1.42 2.824% * 3.4334% (0.16 0.02 0.02) = 1.010% HG2 LYS+ 102 - QG1 VAL 18 18.87 +/- 1.30 0.141% * 10.1610% (0.49 0.02 0.02) = 0.149% Distance limit 3.11 A violated in 20 structures by 3.19 A, eliminated. Peak unassigned. Peak 2312 (1.29, 0.76, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.198, support = 2.31, residual support = 6.28: T QB ALA 34 - QG1 VAL 41 2.20 +/- 0.13 99.941% * 93.3015% (0.20 2.31 6.28) = 99.999% kept QG2 THR 23 - QG1 VAL 41 10.63 +/- 0.43 0.009% * 2.7222% (0.67 0.02 0.02) = 0.000% QG2 THR 23 - QG2 VAL 18 9.69 +/- 0.69 0.016% * 1.4865% (0.36 0.02 0.02) = 0.000% QG2 THR 77 - QG2 VAL 18 9.40 +/- 0.63 0.019% * 0.7236% (0.18 0.02 0.02) = 0.000% QG2 THR 77 - QG1 VAL 41 11.11 +/- 0.40 0.007% * 1.3251% (0.32 0.02 0.02) = 0.000% QB ALA 34 - QG2 VAL 18 10.78 +/- 0.51 0.008% * 0.4411% (0.11 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 2313 (1.82, 0.76, 22.78 ppm): 14 chemical-shift based assignments, quality = 0.667, support = 3.79, residual support = 61.6: O T HB VAL 41 - QG1 VAL 41 2.12 +/- 0.01 99.078% * 95.1969% (0.67 3.79 61.57) = 99.997% kept QB LYS+ 65 - QG2 VAL 18 5.45 +/- 0.79 0.503% * 0.2001% (0.27 0.02 0.02) = 0.001% HB2 LEU 71 - QG1 VAL 41 6.43 +/- 0.66 0.156% * 0.3233% (0.43 0.02 0.02) = 0.001% QB LYS+ 102 - QG1 VAL 41 6.98 +/- 0.61 0.096% * 0.5020% (0.67 0.02 0.02) = 0.001% HG12 ILE 103 - QG1 VAL 41 6.77 +/- 0.51 0.109% * 0.3233% (0.43 0.02 0.02) = 0.000% QB LYS+ 66 - QG2 VAL 18 8.12 +/- 0.58 0.035% * 0.3794% (0.50 0.02 0.02) = 0.000% HB2 LEU 71 - QG2 VAL 18 9.59 +/- 0.41 0.012% * 0.1766% (0.23 0.02 0.02) = 0.000% T HB VAL 41 - QG2 VAL 18 11.30 +/- 0.81 0.005% * 0.2741% (0.36 0.02 0.02) = 0.000% QB LYS+ 66 - QG1 VAL 41 13.51 +/- 0.26 0.002% * 0.6948% (0.92 0.02 0.02) = 0.000% HG2 PRO 93 - QG2 VAL 18 14.30 +/- 1.12 0.001% * 0.3929% (0.52 0.02 0.02) = 0.000% QB LYS+ 65 - QG1 VAL 41 14.03 +/- 0.28 0.001% * 0.3664% (0.49 0.02 0.02) = 0.000% HG2 PRO 93 - QG1 VAL 41 17.79 +/- 0.56 0.000% * 0.7196% (0.96 0.02 0.02) = 0.000% HG12 ILE 103 - QG2 VAL 18 14.39 +/- 0.72 0.001% * 0.1766% (0.23 0.02 0.02) = 0.000% QB LYS+ 102 - QG2 VAL 18 16.64 +/- 0.65 0.000% * 0.2741% (0.36 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 2314 (1.49, 0.75, 22.78 ppm): 15 chemical-shift based assignments, quality = 0.657, support = 0.973, residual support = 2.44: HB2 LYS+ 74 - QG2 VAL 18 4.89 +/- 1.49 40.372% * 20.1213% (0.98 0.22 0.02) = 44.246% kept HG2 LYS+ 65 - QG2 VAL 18 4.78 +/- 2.00 50.437% * 12.3364% (0.55 0.24 0.02) = 33.890% kept HB3 LEU 40 - QG1 VAL 41 5.04 +/- 0.16 6.496% * 61.6826% (0.18 3.65 11.09) = 21.826% kept QG2 THR 26 - QG1 VAL 41 7.78 +/- 0.33 0.485% * 0.6939% (0.36 0.02 0.02) = 0.018% QG2 THR 26 - QG2 VAL 18 9.72 +/- 0.39 0.128% * 1.2706% (0.67 0.02 0.02) = 0.009% HB3 LEU 40 - QD2 LEU 104 6.69 +/- 0.91 1.824% * 0.0467% (0.02 0.02 0.02) = 0.005% HB3 LEU 40 - QG2 VAL 18 11.02 +/- 1.16 0.073% * 0.6185% (0.32 0.02 0.02) = 0.002% HB2 LYS+ 74 - QG1 VAL 41 11.61 +/- 0.28 0.043% * 1.0197% (0.54 0.02 0.02) = 0.002% HD2 LYS+ 121 - QG1 VAL 41 13.82 +/- 0.27 0.015% * 0.4469% (0.23 0.02 0.02) = 0.000% HD2 LYS+ 121 - QG2 VAL 18 15.56 +/- 0.52 0.007% * 0.8183% (0.43 0.02 0.02) = 0.000% HG2 LYS+ 65 - QG1 VAL 41 15.21 +/- 0.89 0.009% * 0.5681% (0.30 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD2 LEU 104 10.68 +/- 0.48 0.072% * 0.0618% (0.03 0.02 0.02) = 0.000% QG2 THR 26 - QD2 LEU 104 12.48 +/- 0.33 0.028% * 0.0959% (0.05 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD2 LEU 104 15.63 +/- 0.33 0.007% * 0.1409% (0.07 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 104 17.85 +/- 1.03 0.003% * 0.0785% (0.04 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 3 structures by 0.13 A, kept. Peak 2315 (3.75, 0.75, 22.78 ppm): 9 chemical-shift based assignments, quality = 0.726, support = 0.987, residual support = 2.46: HA ALA 61 - QG2 VAL 18 2.16 +/- 0.39 99.935% * 93.9120% (0.73 0.99 2.46) = 99.999% kept HD2 PRO 68 - QG2 VAL 18 9.90 +/- 0.56 0.014% * 2.5061% (0.96 0.02 0.02) = 0.000% HD2 PRO 68 - QG1 VAL 41 10.53 +/- 0.39 0.012% * 1.3685% (0.52 0.02 0.02) = 0.000% HA VAL 24 - QG1 VAL 41 9.56 +/- 0.28 0.022% * 0.2833% (0.11 0.02 0.02) = 0.000% T HA ALA 61 - QG1 VAL 41 12.91 +/- 0.33 0.003% * 1.0395% (0.40 0.02 0.02) = 0.000% HA VAL 24 - QG2 VAL 18 12.84 +/- 0.67 0.005% * 0.5188% (0.20 0.02 0.02) = 0.000% HD2 PRO 68 - QD2 LEU 104 11.96 +/- 0.57 0.006% * 0.1891% (0.07 0.02 0.02) = 0.000% HA ALA 61 - QD2 LEU 104 15.47 +/- 0.48 0.001% * 0.1436% (0.05 0.02 0.02) = 0.000% HA VAL 24 - QD2 LEU 104 14.05 +/- 0.43 0.002% * 0.0391% (0.01 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 2316 (4.86, 0.76, 22.78 ppm): 4 chemical-shift based assignments, quality = 0.375, support = 3.75, residual support = 61.6: O T HA VAL 41 - QG1 VAL 41 2.78 +/- 0.24 99.839% * 97.5812% (0.38 3.75 61.57) = 99.999% kept HA PHE 45 - QG2 VAL 18 9.79 +/- 0.71 0.066% * 0.7539% (0.54 0.02 0.02) = 0.001% HA PHE 45 - QG1 VAL 41 11.94 +/- 0.30 0.019% * 1.3806% (1.00 0.02 0.02) = 0.000% T HA VAL 41 - QG2 VAL 18 9.61 +/- 0.66 0.077% * 0.2844% (0.20 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 2317 (7.29, 0.86, 22.91 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 0.02, residual support = 0.961: QD PHE 60 - QG1 VAL 18 3.45 +/- 0.86 99.462% * 47.6978% (1.00 0.02 0.96) = 99.753% kept HN LYS+ 66 - QG1 VAL 18 9.20 +/- 0.48 0.472% * 20.4889% (0.43 0.02 0.02) = 0.203% HN LYS+ 81 - QG1 VAL 18 12.86 +/- 0.68 0.066% * 31.8133% (0.67 0.02 0.02) = 0.044% Distance limit 3.28 A violated in 9 structures by 0.46 A, eliminated. Peak unassigned. Peak 2318 (8.26, 0.86, 22.91 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 5.28, residual support = 70.9: HN VAL 18 - QG1 VAL 18 3.55 +/- 0.23 99.956% * 99.9255% (0.84 5.28 70.94) = 100.000% kept HN SER 13 - QG1 VAL 18 13.89 +/- 1.86 0.044% * 0.0745% (0.16 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2319 (8.45, 0.86, 22.91 ppm): 2 chemical-shift based assignments, quality = 0.514, support = 0.02, residual support = 0.02: HN THR 46 - QG1 VAL 18 9.36 +/- 0.72 94.022% * 38.3433% (0.49 0.02 0.02) = 90.725% kept HN MET 92 - QG1 VAL 18 15.52 +/- 1.81 5.978% * 61.6567% (0.78 0.02 0.02) = 9.275% kept Distance limit 3.75 A violated in 20 structures by 5.52 A, eliminated. Peak unassigned. Peak 2320 (8.92, 0.86, 22.91 ppm): 1 chemical-shift based assignment, quality = 0.667, support = 4.52, residual support = 16.8: HN ILE 19 - QG1 VAL 18 3.11 +/- 0.16 100.000% *100.0000% (0.67 4.52 16.83) = 100.000% kept Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2321 (7.28, 0.75, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.606, support = 0.966, residual support = 0.963: QD PHE 60 - QG2 VAL 18 2.79 +/- 0.48 98.162% * 91.7196% (0.61 0.97 0.96) = 99.968% kept HN LYS+ 66 - QG2 VAL 18 7.01 +/- 0.74 0.641% * 2.9932% (0.96 0.02 0.02) = 0.021% QE PHE 59 - QG2 VAL 18 6.55 +/- 0.62 0.831% * 0.8705% (0.28 0.02 0.02) = 0.008% QD PHE 60 - QG1 VAL 41 8.88 +/- 0.29 0.131% * 1.0370% (0.33 0.02 0.02) = 0.002% QE PHE 59 - QG1 VAL 41 9.61 +/- 0.27 0.079% * 0.4754% (0.15 0.02 0.02) = 0.000% HN LYS+ 66 - QG1 VAL 41 14.14 +/- 0.27 0.008% * 1.6345% (0.52 0.02 0.02) = 0.000% QD PHE 60 - QD2 LEU 104 10.84 +/- 0.42 0.041% * 0.1433% (0.05 0.02 0.02) = 0.000% QE PHE 59 - QD2 LEU 104 9.60 +/- 0.22 0.081% * 0.0657% (0.02 0.02 0.02) = 0.000% HN LYS+ 81 - QG2 VAL 18 14.50 +/- 0.75 0.007% * 0.5150% (0.16 0.02 0.02) = 0.000% HN LYS+ 81 - QG1 VAL 41 13.34 +/- 0.42 0.012% * 0.2812% (0.09 0.02 0.02) = 0.000% HN LYS+ 66 - QD2 LEU 104 15.79 +/- 0.44 0.004% * 0.2259% (0.07 0.02 0.02) = 0.000% HN LYS+ 81 - QD2 LEU 104 16.38 +/- 0.46 0.003% * 0.0389% (0.01 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2322 (8.28, 0.75, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.325, support = 5.25, residual support = 70.9: HN VAL 18 - QG2 VAL 18 2.40 +/- 0.56 99.910% * 98.8499% (0.32 5.25 70.94) = 100.000% kept HN GLU- 29 - QG1 VAL 41 8.97 +/- 0.19 0.072% * 0.3084% (0.27 0.02 0.02) = 0.000% HN GLU- 29 - QG2 VAL 18 14.98 +/- 0.58 0.004% * 0.5648% (0.49 0.02 0.02) = 0.000% HN VAL 18 - QG1 VAL 41 12.98 +/- 0.51 0.007% * 0.2057% (0.18 0.02 0.02) = 0.000% HN GLU- 29 - QD2 LEU 104 14.14 +/- 0.39 0.004% * 0.0426% (0.04 0.02 0.02) = 0.000% HN VAL 18 - QD2 LEU 104 16.58 +/- 0.70 0.002% * 0.0284% (0.02 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.02 A, kept. Peak 2324 (8.99, 0.76, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2325 (6.61, 0.60, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.0983, support = 5.31, residual support = 85.5: HN VAL 83 - QG1 VAL 83 2.63 +/- 0.29 99.994% * 97.2832% (0.10 5.31 85.54) = 100.000% kept HN CYS 50 - QG1 VAL 83 15.44 +/- 0.89 0.003% * 1.9646% (0.53 0.02 0.02) = 0.000% HN TRP 49 - QG1 VAL 83 15.68 +/- 0.79 0.003% * 0.7522% (0.20 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2326 (1.09, 0.60, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.171, support = 1.02, residual support = 0.994: QG1 VAL 24 - QG1 VAL 83 3.10 +/- 0.94 52.108% * 74.1523% (0.17 1.20 0.99) = 78.542% kept QG2 VAL 24 - QG1 VAL 83 3.08 +/- 1.06 47.878% * 22.0470% (0.17 0.36 0.99) = 21.457% kept QG1 VAL 107 - QG1 VAL 83 12.09 +/- 0.78 0.013% * 3.8007% (0.53 0.02 0.02) = 0.001% Distance limit 3.17 A violated in 0 structures by 0.01 A, kept. Not enough quality. Peak unassigned. 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): 4 chemical-shift based assignments, quality = 0.804, support = 0.0196, residual support = 0.0196: HB2 PRO 58 - HA ILE 19 13.48 +/- 0.62 69.452% * 30.8602% (0.84 0.02 0.02) = 72.430% kept HB3 PHE 97 - HA ILE 19 16.88 +/- 0.77 18.511% * 30.8602% (0.84 0.02 0.02) = 19.305% kept HB2 GLN 116 - HA ILE 19 19.29 +/- 0.59 8.189% * 22.4091% (0.61 0.02 0.02) = 6.201% kept HB2 GLU- 100 - HA ILE 19 21.91 +/- 0.68 3.849% * 15.8706% (0.43 0.02 0.02) = 2.064% Distance limit 4.04 A violated in 20 structures by 8.72 A, eliminated. Peak unassigned. Peak 2330 (8.72, 4.18, 60.49 ppm): 1 chemical-shift based assignment, quality = 0.487, support = 5.1, residual support = 19.9: O HN ALA 20 - HA ILE 19 2.29 +/- 0.05 100.000% *100.0000% (0.49 5.10 19.94) = 100.000% kept Distance limit 2.80 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 = 0.956, support = 5.42, residual support = 120.3: O HN ILE 19 - HA ILE 19 2.93 +/- 0.00 99.547% * 99.7499% (0.96 5.42 120.32) = 99.999% kept HN LEU 73 - HA ILE 19 7.33 +/- 0.24 0.419% * 0.1250% (0.32 0.02 4.00) = 0.001% HN VAL 42 - HA ILE 19 11.13 +/- 0.35 0.034% * 0.1250% (0.32 0.02 0.02) = 0.000% Distance limit 3.85 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 = 0.882, support = 2.0, residual support = 4.0: HA LEU 73 - HB ILE 19 3.62 +/- 0.19 100.000% *100.0000% (0.88 2.00 4.00) = 100.000% kept Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 2333 (8.94, 2.00, 37.78 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 4.63, residual support = 120.3: O HN ILE 19 - HB ILE 19 2.63 +/- 0.06 99.356% * 97.9191% (0.38 4.63 120.32) = 99.993% kept HN LEU 73 - HB ILE 19 6.20 +/- 0.27 0.607% * 1.0404% (0.92 0.02 4.00) = 0.006% HN VAL 42 - HB ILE 19 9.87 +/- 0.38 0.037% * 1.0404% (0.92 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2334 (1.27, 0.69, 58.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2335 (1.43, 0.69, 58.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2336 (2.01, 0.69, 58.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2337 (2.75, 0.69, 58.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2338 (4.18, 0.69, 58.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2339 (8.73, 0.69, 58.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2340 (8.94, 0.69, 58.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2341 (0.93, 1.25, 27.25 ppm): 2 chemical-shift based assignments, quality = 0.371, support = 0.02, residual support = 0.02: QD2 LEU 67 - HG13 ILE 19 8.91 +/- 1.75 40.526% * 88.8807% (0.43 0.02 0.02) = 84.488% kept QD2 LEU 67 - HG LEU 71 8.32 +/- 1.77 59.474% * 11.1193% (0.05 0.02 0.02) = 15.512% kept Distance limit 3.21 A violated in 20 structures by 4.36 A, eliminated. Peak unassigned. Peak 2342 (8.94, 1.25, 27.25 ppm): 6 chemical-shift based assignments, quality = 0.375, support = 4.63, residual support = 120.3: HN ILE 19 - HG13 ILE 19 3.62 +/- 0.11 92.243% * 97.6141% (0.38 4.63 120.32) = 99.979% kept HN LEU 73 - HG13 ILE 19 7.63 +/- 0.34 1.075% * 1.0369% (0.92 0.02 4.00) = 0.012% HN LEU 73 - HG LEU 71 6.56 +/- 0.84 3.435% * 0.1297% (0.12 0.02 0.02) = 0.005% HN ILE 19 - HG LEU 71 7.32 +/- 1.18 2.250% * 0.0527% (0.05 0.02 0.02) = 0.001% HN VAL 42 - HG LEU 71 8.15 +/- 0.80 0.893% * 0.1297% (0.12 0.02 0.02) = 0.001% HN VAL 42 - HG13 ILE 19 11.27 +/- 0.54 0.104% * 1.0369% (0.92 0.02 0.02) = 0.001% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 2343 (6.66, 0.69, 58.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2344 (7.18, 0.69, 58.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2345 (6.61, 0.74, 12.33 ppm): 2 chemical-shift based assignments, quality = 0.538, support = 0.02, residual support = 0.02: HN CYS 50 - QD1 ILE 19 18.17 +/- 1.18 59.309% * 61.7748% (0.61 0.02 0.02) = 70.198% kept HN TRP 49 - QD1 ILE 19 19.35 +/- 1.21 40.691% * 38.2252% (0.38 0.02 0.02) = 29.802% kept Distance limit 4.42 A violated in 20 structures by 12.24 A, eliminated. Peak unassigned. Peak 2346 (8.98, 0.74, 12.33 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 0.02, residual support = 0.02: HN LYS+ 106 - QD1 ILE 19 20.08 +/- 0.82 100.000% *100.0000% (0.61 0.02 0.02) = 100.000% kept Distance limit 4.21 A violated in 20 structures by 15.88 A, eliminated. Peak unassigned. Peak 2347 (4.18, 1.14, 19.25 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 3.56, residual support = 19.9: HA ILE 19 - QB ALA 20 3.88 +/- 0.03 99.323% * 98.8351% (0.84 3.56 19.94) = 99.996% kept HA GLU- 25 - QB ALA 20 9.26 +/- 0.15 0.545% * 0.6640% (1.00 0.02 0.02) = 0.004% HA SER 82 - QB ALA 20 12.86 +/- 0.59 0.079% * 0.2156% (0.32 0.02 0.02) = 0.000% HA CYS 53 - QB ALA 20 13.76 +/- 0.65 0.053% * 0.2852% (0.43 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 2348 (2.80, 1.14, 19.25 ppm): 4 chemical-shift based assignments, quality = 0.778, support = 0.0199, residual support = 6.51: QE LYS+ 74 - QB ALA 20 3.73 +/- 0.19 98.851% * 27.7641% (0.78 0.02 6.55) = 99.378% kept HB2 PHE 72 - QB ALA 20 8.30 +/- 0.18 0.855% * 9.8625% (0.28 0.02 0.02) = 0.305% QB CYS 50 - QB ALA 20 10.36 +/- 0.94 0.282% * 29.6287% (0.84 0.02 0.02) = 0.303% HB3 ASN 69 - QB ALA 20 16.97 +/- 0.57 0.012% * 32.7447% (0.92 0.02 0.02) = 0.014% Distance limit 3.86 A violated in 0 structures by 0.03 A, kept. Peak 2349 (7.35, 1.14, 19.25 ppm): 6 chemical-shift based assignments, quality = 0.318, support = 1.14, residual support = 1.75: HN THR 23 - QB ALA 20 3.05 +/- 0.13 96.952% * 15.7596% (0.24 1.07 2.00) = 86.210% kept HD2 HIS 22 - QB ALA 20 5.48 +/- 0.08 2.999% * 81.5016% (0.84 1.57 0.22) = 13.789% kept HN LEU 67 - QB ALA 20 14.15 +/- 0.37 0.010% * 0.9759% (0.78 0.02 0.02) = 0.001% HD1 TRP 49 - QB ALA 20 15.36 +/- 1.06 0.007% * 1.2222% (0.98 0.02 0.02) = 0.000% QE PHE 95 - QB ALA 20 11.81 +/- 0.52 0.030% * 0.2467% (0.20 0.02 0.02) = 0.000% HD21 ASN 35 - QB ALA 20 16.95 +/- 0.83 0.003% * 0.2939% (0.24 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 2350 (7.93, 1.14, 19.25 ppm): 3 chemical-shift based assignments, quality = 0.882, support = 2.99, residual support = 12.4: HN CYS 21 - QB ALA 20 3.54 +/- 0.02 99.948% * 99.5766% (0.88 2.99 12.35) = 100.000% kept HN LYS+ 33 - QB ALA 20 12.86 +/- 0.18 0.043% * 0.2453% (0.32 0.02 0.02) = 0.000% HN ILE 119 - QB ALA 20 16.84 +/- 0.40 0.009% * 0.1781% (0.24 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 2351 (8.73, 1.14, 19.25 ppm): 2 chemical-shift based assignments, quality = 0.48, support = 0.0197, residual support = 0.0197: HN PHE 45 - QB ALA 20 11.19 +/- 0.57 96.415% * 71.0950% (0.49 0.02 0.02) = 98.511% kept HN ALA 110 - QB ALA 20 19.51 +/- 0.64 3.585% * 28.9050% (0.20 0.02 0.02) = 1.489% Distance limit 3.26 A violated in 20 structures by 7.93 A, eliminated. Peak unassigned. Peak 2352 (1.84, 3.08, 28.30 ppm): 9 chemical-shift based assignments, quality = 0.39, support = 0.019, residual support = 0.019: HB VAL 41 - HB2 CYS 21 9.10 +/- 1.31 85.905% * 9.5391% (0.38 0.02 0.02) = 84.910% kept HG12 ILE 103 - HB2 CYS 21 15.42 +/- 0.61 4.246% * 15.4158% (0.61 0.02 0.02) = 6.783% kept HG LEU 123 - HB2 CYS 21 18.89 +/- 1.23 1.261% * 24.2980% (0.96 0.02 0.02) = 3.174% kept HB ILE 103 - HB2 CYS 21 17.49 +/- 0.57 1.987% * 5.9918% (0.24 0.02 0.02) = 1.234% HG3 PRO 68 - HB2 CYS 21 18.28 +/- 0.82 1.590% * 7.0667% (0.28 0.02 0.02) = 1.164% QB LYS+ 66 - HB2 CYS 21 17.18 +/- 0.60 2.338% * 4.1803% (0.16 0.02 0.02) = 1.013% HB3 ASP- 105 - HB2 CYS 21 17.87 +/- 0.70 1.914% * 4.1803% (0.16 0.02 0.02) = 0.829% HB3 PRO 52 - HB2 CYS 21 24.87 +/- 0.98 0.250% * 24.2980% (0.96 0.02 0.02) = 0.628% HG2 ARG+ 54 - HB2 CYS 21 22.40 +/- 1.31 0.509% * 5.0299% (0.20 0.02 0.02) = 0.265% Distance limit 3.98 A violated in 20 structures by 5.02 A, eliminated. Peak unassigned. Peak 2353 (0.57, 3.08, 28.30 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 1.5, residual support = 10.7: QD1 LEU 73 - HB2 CYS 21 2.25 +/- 0.41 99.995% * 96.5894% (0.61 1.50 10.65) = 100.000% kept QD2 LEU 63 - HB2 CYS 21 15.49 +/- 0.61 0.001% * 1.7735% (0.84 0.02 0.02) = 0.000% QD1 LEU 63 - HB2 CYS 21 14.94 +/- 0.71 0.002% * 1.2879% (0.61 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 CYS 21 15.02 +/- 1.05 0.002% * 0.3492% (0.16 0.02 0.02) = 0.000% Distance limit 3.97 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 = 0.835, support = 2.9, residual support = 31.2: O T HA CYS 21 - HB2 CYS 21 2.68 +/- 0.27 99.996% * 98.2913% (0.84 2.90 31.18) = 100.000% kept HA LYS+ 102 - HB2 CYS 21 16.27 +/- 0.38 0.002% * 0.7761% (0.96 0.02 0.02) = 0.000% HA CYS 50 - HB2 CYS 21 19.61 +/- 0.84 0.001% * 0.2257% (0.28 0.02 0.02) = 0.000% HA TRP 49 - HB2 CYS 21 22.15 +/- 1.15 0.000% * 0.4433% (0.55 0.02 0.02) = 0.000% HA1 GLY 109 - HB2 CYS 21 24.62 +/- 1.43 0.000% * 0.2636% (0.32 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2355 (7.35, 3.08, 28.30 ppm): 6 chemical-shift based assignments, quality = 0.77, support = 3.35, residual support = 8.81: HD2 HIS 22 - HB2 CYS 21 4.25 +/- 0.35 64.670% * 80.7518% (0.84 3.43 9.56) = 89.168% kept HN THR 23 - HB2 CYS 21 4.76 +/- 0.35 35.224% * 18.0097% (0.24 2.71 2.70) = 10.832% kept HN LEU 67 - HB2 CYS 21 15.93 +/- 0.83 0.025% * 0.4413% (0.78 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 CYS 21 14.28 +/- 0.98 0.047% * 0.1329% (0.24 0.02 0.02) = 0.000% QE PHE 95 - HB2 CYS 21 15.51 +/- 0.93 0.030% * 0.1116% (0.20 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 CYS 21 22.37 +/- 0.74 0.003% * 0.5527% (0.98 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 2356 (7.93, 3.08, 28.30 ppm): 3 chemical-shift based assignments, quality = 0.882, support = 3.42, residual support = 31.2: O HN CYS 21 - HB2 CYS 21 2.55 +/- 0.46 99.896% * 99.6296% (0.88 3.42 31.18) = 100.000% kept HN LYS+ 33 - HB2 CYS 21 9.10 +/- 0.47 0.103% * 0.2146% (0.32 0.02 0.02) = 0.000% HN ILE 119 - HB2 CYS 21 18.80 +/- 0.70 0.001% * 0.1558% (0.24 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 2358 (1.84, 2.60, 28.30 ppm): 9 chemical-shift based assignments, quality = 0.168, support = 0.019, residual support = 0.019: HB VAL 41 - HB3 CYS 21 9.45 +/- 1.28 85.809% * 9.5391% (0.16 0.02 0.02) = 84.646% kept HG12 ILE 103 - HB3 CYS 21 15.77 +/- 0.35 4.630% * 15.4158% (0.26 0.02 0.02) = 7.381% kept HG LEU 123 - HB3 CYS 21 19.89 +/- 1.09 1.151% * 24.2980% (0.41 0.02 0.02) = 2.892% kept HB ILE 103 - HB3 CYS 21 17.72 +/- 0.44 2.287% * 5.9918% (0.10 0.02 0.02) = 1.417% HG3 PRO 68 - HB3 CYS 21 19.23 +/- 0.59 1.445% * 7.0667% (0.12 0.02 0.02) = 1.056% QB LYS+ 66 - HB3 CYS 21 18.19 +/- 0.50 2.034% * 4.1803% (0.07 0.02 0.02) = 0.879% HB3 ASP- 105 - HB3 CYS 21 18.56 +/- 0.75 1.880% * 4.1803% (0.07 0.02 0.02) = 0.813% HB3 PRO 52 - HB3 CYS 21 25.61 +/- 0.76 0.260% * 24.2980% (0.41 0.02 0.02) = 0.654% HG2 ARG+ 54 - HB3 CYS 21 23.26 +/- 1.59 0.505% * 5.0299% (0.09 0.02 0.02) = 0.263% Distance limit 4.08 A violated in 20 structures by 5.26 A, eliminated. Peak unassigned. Peak 2359 (1.49, 2.60, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.312, support = 0.75, residual support = 0.749: QG2 THR 26 - HB3 CYS 21 1.98 +/- 0.50 99.849% * 92.0048% (0.31 0.75 0.75) = 99.995% kept HB2 LYS+ 74 - HB3 CYS 21 8.17 +/- 0.66 0.146% * 3.3619% (0.43 0.02 2.54) = 0.005% HB3 LEU 40 - HB3 CYS 21 13.25 +/- 0.95 0.003% * 0.9394% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB3 CYS 21 16.70 +/- 1.42 0.001% * 2.0493% (0.26 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB3 CYS 21 24.08 +/- 0.57 0.000% * 1.6446% (0.21 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 2360 (0.57, 2.60, 28.30 ppm): 4 chemical-shift based assignments, quality = 0.261, support = 1.5, residual support = 10.7: QD1 LEU 73 - HB3 CYS 21 2.73 +/- 0.37 99.991% * 96.5894% (0.26 1.50 10.65) = 100.000% kept QD2 LEU 63 - HB3 CYS 21 16.41 +/- 0.51 0.003% * 1.7735% (0.36 0.02 0.02) = 0.000% QD1 LEU 63 - HB3 CYS 21 15.86 +/- 0.63 0.003% * 1.2879% (0.26 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 CYS 21 15.78 +/- 0.80 0.003% * 0.3492% (0.07 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 2361 (7.93, 2.60, 28.30 ppm): 3 chemical-shift based assignments, quality = 0.379, support = 3.43, residual support = 31.2: O HN CYS 21 - HB3 CYS 21 3.25 +/- 0.49 99.595% * 99.6306% (0.38 3.43 31.18) = 99.999% kept HN LYS+ 33 - HB3 CYS 21 8.59 +/- 0.34 0.403% * 0.2140% (0.14 0.02 0.02) = 0.001% HN ILE 119 - HB3 CYS 21 19.79 +/- 0.56 0.002% * 0.1554% (0.10 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 2362 (7.74, 2.60, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.235, support = 0.749, residual support = 1.5: HN TRP 27 - HB3 CYS 21 3.36 +/- 0.30 99.895% * 90.5665% (0.23 0.75 1.50) = 99.997% kept HN THR 39 - HB3 CYS 21 12.26 +/- 0.33 0.049% * 3.9064% (0.38 0.02 0.02) = 0.002% HD1 TRP 87 - HB3 CYS 21 14.76 +/- 0.44 0.017% * 3.6973% (0.36 0.02 0.02) = 0.001% HN GLU- 36 - HB3 CYS 21 12.86 +/- 0.30 0.036% * 1.2307% (0.12 0.02 0.02) = 0.000% HN ALA 91 - HB3 CYS 21 20.63 +/- 0.82 0.002% * 0.5991% (0.06 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 2363 (7.35, 2.60, 28.30 ppm): 6 chemical-shift based assignments, quality = 0.346, support = 3.68, residual support = 9.21: HD2 HIS 22 - HB3 CYS 21 3.67 +/- 0.45 76.378% * 84.3558% (0.36 3.75 9.56) = 94.975% kept HN THR 23 - HB3 CYS 21 4.52 +/- 0.11 23.568% * 14.4626% (0.10 2.28 2.70) = 5.025% kept HD21 ASN 35 - HB3 CYS 21 13.92 +/- 0.89 0.030% * 0.1268% (0.10 0.02 0.02) = 0.000% HN LEU 67 - HB3 CYS 21 17.05 +/- 0.63 0.009% * 0.4211% (0.34 0.02 0.02) = 0.000% QE PHE 95 - HB3 CYS 21 16.28 +/- 0.92 0.013% * 0.1065% (0.09 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 CYS 21 22.80 +/- 1.00 0.002% * 0.5273% (0.42 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 2364 (4.60, 2.60, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.359, support = 2.93, residual support = 31.2: O T HA CYS 21 - HB3 CYS 21 2.71 +/- 0.15 99.997% * 98.3092% (0.36 2.93 31.18) = 100.000% kept HA LYS+ 102 - HB3 CYS 21 16.33 +/- 0.40 0.002% * 0.7680% (0.41 0.02 0.02) = 0.000% HA TRP 49 - HB3 CYS 21 22.59 +/- 1.19 0.000% * 0.4387% (0.23 0.02 0.02) = 0.000% HA CYS 50 - HB3 CYS 21 20.25 +/- 0.81 0.001% * 0.2234% (0.12 0.02 0.02) = 0.000% HA1 GLY 109 - HB3 CYS 21 25.36 +/- 1.18 0.000% * 0.2608% (0.14 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 2365 (7.35, 3.50, 29.58 ppm): 6 chemical-shift based assignments, quality = 0.449, support = 2.97, residual support = 30.2: O HD2 HIS 22 - HB2 HIS 22 3.99 +/- 0.00 71.259% * 67.0981% (0.51 2.68 33.05) = 84.050% kept HN THR 23 - HB2 HIS 22 4.64 +/- 0.01 28.724% * 31.5873% (0.14 4.48 15.46) = 15.950% kept HN LEU 67 - HB2 HIS 22 22.24 +/- 0.54 0.002% * 0.4684% (0.47 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 HIS 22 18.45 +/- 0.82 0.008% * 0.1411% (0.14 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 HIS 22 23.88 +/- 1.14 0.002% * 0.5866% (0.59 0.02 0.02) = 0.000% QE PHE 95 - HB2 HIS 22 19.93 +/- 0.56 0.005% * 0.1184% (0.12 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 2366 (7.36, 3.24, 29.58 ppm): 4 chemical-shift based assignments, quality = 0.882, support = 3.0, residual support = 33.1: O HD2 HIS 22 - HB3 HIS 22 3.28 +/- 0.02 99.992% * 98.7323% (0.88 3.00 33.05) = 100.000% kept HD21 ASN 35 - HB3 HIS 22 16.71 +/- 0.82 0.006% * 0.6228% (0.84 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 HIS 22 23.88 +/- 1.02 0.001% * 0.4973% (0.67 0.02 0.02) = 0.000% HN LEU 67 - HB3 HIS 22 21.44 +/- 0.53 0.001% * 0.1476% (0.20 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 2367 (1.30, 3.24, 29.58 ppm): 2 chemical-shift based assignments, quality = 0.954, support = 0.02, residual support = 0.02: QG2 THR 77 - HB3 HIS 22 13.21 +/- 0.34 89.707% * 66.8188% (0.98 0.02 0.02) = 94.609% kept QB ALA 88 - HB3 HIS 22 19.02 +/- 0.42 10.293% * 33.1812% (0.49 0.02 0.02) = 5.391% kept Distance limit 4.17 A violated in 20 structures by 8.81 A, eliminated. Peak unassigned. Peak 2368 (7.03, 3.44, 70.99 ppm): 1 chemical-shift based assignment, quality = 0.882, support = 0.02, residual support = 0.02: QD PHE 95 - HB THR 46 7.00 +/- 0.74 100.000% *100.0000% (0.88 0.02 0.02) = 100.000% kept Distance limit 4.45 A violated in 20 structures by 2.55 A, eliminated. Peak unassigned. Peak 2369 (8.47, 3.44, 70.99 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 2.61, residual support = 26.7: O HN THR 46 - HB THR 46 3.45 +/- 0.31 99.288% * 97.8264% (0.73 2.61 26.69) = 99.997% kept HN MET 92 - HB THR 46 9.40 +/- 1.95 0.626% * 0.4429% (0.43 0.02 0.02) = 0.003% HN LYS+ 74 - HB THR 46 12.21 +/- 1.06 0.054% * 0.9857% (0.96 0.02 0.02) = 0.001% HN LYS+ 112 - HB THR 46 13.55 +/- 0.65 0.031% * 0.2431% (0.24 0.02 0.02) = 0.000% HN MET 11 - HB THR 46 30.26 +/- 4.95 0.001% * 0.5019% (0.49 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 2370 (1.31, 3.50, 29.58 ppm): 5 chemical-shift based assignments, quality = 0.398, support = 0.02, residual support = 0.02: QG2 THR 77 - HB2 HIS 22 13.62 +/- 0.38 81.108% * 20.7380% (0.37 0.02 0.02) = 77.556% kept QB ALA 88 - HB2 HIS 22 19.89 +/- 0.45 8.517% * 34.1911% (0.61 0.02 0.02) = 13.428% kept HG2 LYS+ 38 - HB2 HIS 22 22.20 +/- 0.36 4.400% * 22.8047% (0.40 0.02 0.02) = 4.627% kept HG2 LYS+ 99 - HB2 HIS 22 21.38 +/- 0.75 5.590% * 16.6426% (0.30 0.02 0.02) = 4.290% kept HG2 LYS+ 111 - HB2 HIS 22 33.28 +/- 0.68 0.384% * 5.6236% (0.10 0.02 0.02) = 0.100% Distance limit 4.22 A violated in 20 structures by 8.94 A, eliminated. Peak unassigned. Peak 2372 (7.93, 4.63, 51.23 ppm): 3 chemical-shift based assignments, quality = 0.882, support = 2.86, residual support = 12.4: O HN CYS 21 - HA ALA 20 2.21 +/- 0.01 99.998% * 99.5577% (0.88 2.86 12.35) = 100.000% kept HN LYS+ 33 - HA ALA 20 13.62 +/- 0.28 0.002% * 0.2562% (0.32 0.02 0.02) = 0.000% HN ILE 119 - HA ALA 20 18.27 +/- 0.42 0.000% * 0.1860% (0.24 0.02 0.02) = 0.000% Distance limit 3.22 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 = 0.236, support = 0.02, residual support = 0.02: HA ASP- 76 - HA ALA 20 7.56 +/- 0.49 100.000% *100.0000% (0.24 0.02 0.02) = 100.000% kept Distance limit 3.43 A violated in 20 structures by 4.13 A, eliminated. Peak unassigned. Peak 2374 (2.40, 4.68, 56.96 ppm): 5 chemical-shift based assignments, quality = 0.306, support = 0.0199, residual support = 0.0199: QG GLU- 79 - HA HIS 22 7.28 +/- 0.58 96.842% * 15.0131% (0.29 0.02 0.02) = 94.079% kept QG GLN 32 - HA HIS 22 14.20 +/- 0.79 2.262% * 36.1952% (0.69 0.02 0.02) = 5.297% kept HB3 PHE 45 - HA HIS 22 16.98 +/- 0.43 0.651% * 7.6059% (0.15 0.02 0.02) = 0.320% HB VAL 107 - HA HIS 22 22.98 +/- 0.41 0.108% * 33.5798% (0.64 0.02 0.02) = 0.236% QE LYS+ 112 - HA HIS 22 22.21 +/- 0.63 0.137% * 7.6059% (0.15 0.02 0.02) = 0.067% Distance limit 3.55 A violated in 20 structures by 3.70 A, eliminated. Peak unassigned. Peak 2375 (1.67, 4.68, 56.96 ppm): 8 chemical-shift based assignments, quality = 0.531, support = 0.0193, residual support = 0.0193: HB VAL 83 - HA HIS 22 11.94 +/- 0.46 80.991% * 12.6612% (0.54 0.02 0.02) = 80.269% kept QD LYS+ 65 - HA HIS 22 17.36 +/- 0.83 9.194% * 10.1608% (0.43 0.02 0.02) = 7.313% kept QD LYS+ 102 - HA HIS 22 20.17 +/- 1.40 3.805% * 19.2698% (0.81 0.02 0.02) = 5.740% kept QD LYS+ 38 - HA HIS 22 21.63 +/- 0.28 2.320% * 17.4360% (0.74 0.02 0.02) = 3.167% kept HG3 PRO 93 - HA HIS 22 22.36 +/- 1.34 2.011% * 13.9230% (0.59 0.02 0.02) = 2.192% HB2 LEU 123 - HA HIS 22 25.95 +/- 0.71 0.783% * 12.6612% (0.54 0.02 0.02) = 0.776% HB2 LYS+ 121 - HA HIS 22 26.87 +/- 0.30 0.629% * 8.9669% (0.38 0.02 0.02) = 0.441% HD2 LYS+ 111 - HA HIS 22 31.15 +/- 0.96 0.266% * 4.9211% (0.21 0.02 0.02) = 0.103% Distance limit 3.73 A violated in 20 structures by 7.86 A, eliminated. Peak unassigned. Peak 2376 (8.91, 4.68, 56.96 ppm): 1 chemical-shift based assignment, quality = 0.119, support = 0.02, residual support = 0.02: HN ILE 19 - HA HIS 22 9.97 +/- 0.13 100.000% *100.0000% (0.12 0.02 0.02) = 100.000% kept Distance limit 3.86 A violated in 20 structures by 6.11 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 = 0.368, support = 4.0, residual support = 15.6: O HN VAL 24 - HA THR 23 3.08 +/- 0.06 100.000% *100.0000% (0.37 4.00 15.59) = 100.000% kept Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 2379 (9.23, 4.81, 31.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2380 (7.35, 1.28, 21.81 ppm): 5 chemical-shift based assignments, quality = 0.487, support = 3.05, residual support = 10.0: HN THR 23 - QG2 THR 23 3.66 +/- 0.10 98.369% * 96.4448% (0.49 3.05 10.03) = 99.988% kept HD2 HIS 22 - QG2 THR 23 7.34 +/- 0.08 1.525% * 0.7089% (0.55 0.02 15.46) = 0.011% QE PHE 95 - QG2 THR 23 12.40 +/- 0.38 0.067% * 0.5577% (0.43 0.02 0.02) = 0.000% HD1 TRP 49 - QG2 THR 23 14.12 +/- 0.87 0.033% * 1.0161% (0.78 0.02 0.02) = 0.000% HN LEU 67 - QG2 THR 23 17.98 +/- 0.47 0.007% * 1.2725% (0.98 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 2381 (2.46, 3.81, 65.84 ppm): 3 chemical-shift based assignments, quality = 0.985, support = 0.0198, residual support = 0.0198: HG3 MET 96 - HA VAL 83 11.15 +/- 0.71 93.148% * 41.9931% (1.00 0.02 0.02) = 94.600% kept HG2 GLU- 36 - HA VAL 83 18.14 +/- 0.60 5.449% * 35.0756% (0.84 0.02 0.02) = 4.622% kept HB3 ASP- 62 - HA VAL 83 22.54 +/- 0.82 1.402% * 22.9313% (0.55 0.02 0.02) = 0.778% Distance limit 4.29 A violated in 20 structures by 6.75 A, eliminated. Peak unassigned. Peak 2382 (2.93, 3.81, 65.84 ppm): 5 chemical-shift based assignments, quality = 0.956, support = 0.75, residual support = 2.25: HB2 ASP- 86 - HA VAL 83 3.47 +/- 0.13 99.561% * 92.6788% (0.96 0.75 2.25) = 99.991% kept HB2 ASN 28 - HA VAL 83 8.91 +/- 0.52 0.388% * 2.0234% (0.78 0.02 0.02) = 0.009% HB2 ASN 35 - HA VAL 83 13.37 +/- 0.61 0.032% * 1.2583% (0.49 0.02 0.02) = 0.000% QE LYS+ 33 - HA VAL 83 15.04 +/- 0.94 0.017% * 1.5680% (0.61 0.02 0.02) = 0.000% QE LYS+ 65 - HA VAL 83 22.05 +/- 0.94 0.002% * 2.4714% (0.96 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.01 A, kept. Peak 2383 (6.61, 3.81, 65.84 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 4.68, residual support = 85.5: O HN VAL 83 - HA VAL 83 2.83 +/- 0.04 99.998% * 98.3988% (0.28 4.68 85.54) = 100.000% kept HN CYS 50 - HA VAL 83 18.60 +/- 0.70 0.001% * 1.3965% (0.92 0.02 0.02) = 0.000% HN TRP 49 - HA VAL 83 18.65 +/- 0.62 0.001% * 0.2047% (0.14 0.02 0.02) = 0.000% Distance limit 3.85 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 = 0.882, support = 0.75, residual support = 2.25: HN ASP- 86 - HA VAL 83 3.24 +/- 0.16 99.764% * 94.1298% (0.88 0.75 2.25) = 99.996% kept HN GLN 30 - HA VAL 83 10.54 +/- 0.39 0.090% * 2.7192% (0.96 0.02 0.02) = 0.003% HN GLU- 29 - HA VAL 83 10.29 +/- 0.34 0.102% * 0.7908% (0.28 0.02 0.02) = 0.001% HN LYS+ 99 - HA VAL 83 12.63 +/- 0.63 0.032% * 0.4678% (0.16 0.02 0.02) = 0.000% HE1 HIS 122 - HA VAL 83 15.20 +/- 0.81 0.011% * 0.6705% (0.24 0.02 0.02) = 0.000% HN GLU- 14 - HA VAL 83 27.17 +/- 1.41 0.000% * 1.2218% (0.43 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 2385 (7.74, 3.81, 65.84 ppm): 5 chemical-shift based assignments, quality = 0.529, support = 0.0197, residual support = 1.53: HD1 TRP 87 - HA VAL 83 6.05 +/- 0.34 91.059% * 18.9496% (0.49 0.02 1.47) = 86.332% kept HN TRP 27 - HA VAL 83 9.33 +/- 0.47 7.161% * 34.3562% (0.88 0.02 2.10) = 12.309% kept HN ALA 91 - HA VAL 83 12.15 +/- 0.30 1.455% * 14.6111% (0.38 0.02 0.02) = 1.064% HN THR 39 - HA VAL 83 16.49 +/- 0.51 0.228% * 21.2590% (0.55 0.02 0.02) = 0.242% HN ALA 61 - HA VAL 83 18.99 +/- 0.72 0.097% * 10.8242% (0.28 0.02 0.02) = 0.053% Distance limit 4.04 A violated in 20 structures by 1.93 A, eliminated. Peak unassigned. Peak 2386 (0.57, 3.77, 66.14 ppm): 4 chemical-shift based assignments, quality = 0.604, support = 0.0199, residual support = 0.0199: QD1 LEU 73 - HA VAL 24 6.00 +/- 0.25 99.462% * 27.4100% (0.61 0.02 0.02) = 99.630% kept QD2 LEU 63 - HA VAL 24 18.85 +/- 0.30 0.106% * 37.7471% (0.84 0.02 0.02) = 0.146% QD1 LEU 63 - HA VAL 24 17.89 +/- 0.62 0.146% * 27.4100% (0.61 0.02 0.02) = 0.146% QD2 LEU 115 - HA VAL 24 16.05 +/- 0.69 0.286% * 7.4328% (0.16 0.02 0.02) = 0.078% Distance limit 3.27 A violated in 20 structures by 2.73 A, eliminated. Peak unassigned. Peak 2387 (2.11, 3.77, 66.14 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 59.2: O T HB VAL 24 - HA VAL 24 2.86 +/- 0.18 99.919% * 98.7889% (1.00 3.97 59.20) = 100.000% kept QB GLN 32 - HA VAL 24 9.58 +/- 0.36 0.079% * 0.4880% (0.98 0.02 0.02) = 0.000% HG3 GLU- 100 - HA VAL 24 17.16 +/- 0.75 0.002% * 0.3615% (0.73 0.02 0.02) = 0.000% T HB2 PRO 68 - HA VAL 24 23.82 +/- 0.48 0.000% * 0.3615% (0.73 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 2388 (2.99, 3.77, 66.14 ppm): 5 chemical-shift based assignments, quality = 0.995, support = 3.0, residual support = 20.6: T HB3 TRP 27 - HA VAL 24 3.28 +/- 0.31 99.971% * 98.8621% (1.00 3.00 20.61) = 100.000% kept HB2 PHE 97 - HA VAL 24 16.47 +/- 0.30 0.007% * 0.6493% (0.98 0.02 0.02) = 0.000% QE LYS+ 99 - HA VAL 24 15.99 +/- 0.34 0.008% * 0.1311% (0.20 0.02 0.02) = 0.000% QE LYS+ 106 - HA VAL 24 18.19 +/- 0.89 0.004% * 0.2486% (0.38 0.02 0.02) = 0.000% HB3 PHE 60 - HA VAL 24 15.51 +/- 0.45 0.010% * 0.1089% (0.16 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2389 (9.22, 3.77, 66.14 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 4.04, residual support = 59.2: O HN VAL 24 - HA VAL 24 2.80 +/- 0.03 100.000% *100.0000% (0.92 4.04 59.20) = 100.000% kept Distance limit 3.67 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 = 0.671, support = 5.44, residual support = 29.2: O HN GLU- 25 - HA VAL 24 3.57 +/- 0.01 39.856% * 79.7659% (0.84 5.62 35.45) = 72.633% kept HN ASN 28 - HA VAL 24 3.34 +/- 0.31 60.090% * 19.9341% (0.24 4.98 12.72) = 27.367% kept HN ASP- 44 - HA VAL 24 10.84 +/- 0.31 0.054% * 0.2999% (0.88 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 2391 (7.75, 3.77, 66.14 ppm): 5 chemical-shift based assignments, quality = 0.164, support = 3.0, residual support = 20.6: HN TRP 27 - HA VAL 24 3.32 +/- 0.11 99.899% * 88.8702% (0.16 3.00 20.61) = 99.996% kept HD1 TRP 87 - HA VAL 24 11.17 +/- 0.44 0.072% * 3.5284% (0.98 0.02 0.02) = 0.003% HN THR 39 - HA VAL 24 15.53 +/- 0.20 0.010% * 3.4413% (0.96 0.02 0.02) = 0.000% HN GLU- 36 - HA VAL 24 15.06 +/- 0.21 0.012% * 2.6139% (0.73 0.02 0.02) = 0.000% HN LYS+ 102 - HA VAL 24 16.76 +/- 1.33 0.007% * 1.5463% (0.43 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 2392 (1.11, 2.11, 32.16 ppm): 10 chemical-shift based assignments, quality = 0.956, support = 3.33, residual support = 59.2: O T QG1 VAL 24 - HB VAL 24 2.13 +/- 0.01 99.991% * 97.8728% (0.96 3.33 59.20) = 100.000% kept HB3 LEU 31 - HB VAL 24 11.15 +/- 0.27 0.005% * 0.1707% (0.28 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 PRO 68 12.58 +/- 0.83 0.003% * 0.0717% (0.12 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 PRO 68 15.06 +/- 0.64 0.001% * 0.1480% (0.24 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 PRO 68 17.97 +/- 0.53 0.000% * 0.3040% (0.50 0.02 0.02) = 0.000% QG1 VAL 107 - HB VAL 24 18.18 +/- 0.73 0.000% * 0.2989% (0.49 0.02 0.02) = 0.000% T QG1 VAL 24 - HB2 PRO 68 21.79 +/- 0.82 0.000% * 0.2907% (0.47 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB VAL 24 25.24 +/- 0.67 0.000% * 0.6140% (1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB VAL 24 21.35 +/- 0.82 0.000% * 0.1447% (0.24 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 PRO 68 19.92 +/- 0.84 0.000% * 0.0845% (0.14 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 2393 (1.07, 2.11, 32.16 ppm): 6 chemical-shift based assignments, quality = 0.995, support = 3.37, residual support = 59.2: O QG2 VAL 24 - HB VAL 24 2.13 +/- 0.02 99.996% * 98.5394% (1.00 3.37 59.20) = 100.000% kept HG LEU 63 - HB2 PRO 68 12.03 +/- 0.74 0.003% * 0.2784% (0.47 0.02 0.02) = 0.000% HG LEU 63 - HB VAL 24 23.91 +/- 0.92 0.000% * 0.5623% (0.96 0.02 0.02) = 0.000% QG2 VAL 24 - HB2 PRO 68 21.98 +/- 0.63 0.000% * 0.2898% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB2 PRO 68 19.91 +/- 0.45 0.000% * 0.1093% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB VAL 24 24.14 +/- 0.79 0.000% * 0.2207% (0.38 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 2394 (0.60, 2.11, 32.16 ppm): 8 chemical-shift based assignments, quality = 0.635, support = 0.887, residual support = 1.25: QD2 LEU 80 - HB VAL 24 3.20 +/- 0.76 87.269% * 30.7372% (0.61 0.75 1.33) = 76.420% kept QG1 VAL 83 - HB VAL 24 4.71 +/- 0.73 12.654% * 65.4023% (0.73 1.33 0.99) = 23.579% kept QD1 LEU 104 - HB2 PRO 68 12.50 +/- 0.86 0.047% * 0.6177% (0.46 0.02 0.02) = 0.001% QD2 LEU 115 - HB2 PRO 68 15.15 +/- 0.91 0.014% * 0.3654% (0.27 0.02 0.02) = 0.000% QD1 LEU 104 - HB VAL 24 18.09 +/- 0.70 0.004% * 1.2475% (0.92 0.02 0.02) = 0.000% QD2 LEU 115 - HB VAL 24 17.22 +/- 0.89 0.005% * 0.7380% (0.55 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 PRO 68 19.36 +/- 0.77 0.003% * 0.4859% (0.36 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 PRO 68 19.39 +/- 0.45 0.003% * 0.4059% (0.30 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 2395 (3.77, 2.11, 32.16 ppm): 4 chemical-shift based assignments, quality = 0.783, support = 3.97, residual support = 59.2: O T HA VAL 24 - HB VAL 24 2.86 +/- 0.18 99.990% * 99.0068% (0.78 3.97 59.20) = 100.000% kept HA LYS+ 38 - HB2 PRO 68 13.81 +/- 0.82 0.009% * 0.2471% (0.39 0.02 0.02) = 0.000% HA LYS+ 38 - HB VAL 24 20.03 +/- 0.29 0.001% * 0.4990% (0.78 0.02 0.02) = 0.000% T HA VAL 24 - HB2 PRO 68 23.82 +/- 0.48 0.000% * 0.2471% (0.39 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2396 (2.10, 1.10, 23.10 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 3.33, residual support = 59.2: O T HB VAL 24 - QG1 VAL 24 2.13 +/- 0.01 99.985% * 98.3903% (0.84 3.33 59.20) = 100.000% kept QB GLN 32 - QG1 VAL 24 9.37 +/- 0.38 0.014% * 0.6521% (0.92 0.02 0.02) = 0.000% HG3 GLU- 100 - QG1 VAL 24 15.91 +/- 1.14 0.001% * 0.2651% (0.38 0.02 0.02) = 0.000% T HB2 PRO 68 - QG1 VAL 24 21.79 +/- 0.82 0.000% * 0.6925% (0.98 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 2397 (8.80, 2.11, 32.16 ppm): 6 chemical-shift based assignments, quality = 0.271, support = 5.63, residual support = 34.1: HN GLU- 25 - HB VAL 24 3.24 +/- 0.35 95.441% * 43.0247% (0.24 5.85 35.45) = 94.179% kept HN ASN 28 - HB VAL 24 5.48 +/- 0.26 4.501% * 56.3845% (0.84 2.16 12.72) = 5.820% kept HN ASP- 44 - HB VAL 24 12.29 +/- 0.77 0.054% * 0.1736% (0.28 0.02 0.02) = 0.000% HN ASP- 44 - HB2 PRO 68 18.55 +/- 0.61 0.003% * 0.0860% (0.14 0.02 0.02) = 0.000% HN ASN 28 - HB2 PRO 68 23.15 +/- 0.55 0.001% * 0.2583% (0.41 0.02 0.02) = 0.000% HN GLU- 25 - HB2 PRO 68 25.87 +/- 0.42 0.000% * 0.0729% (0.12 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.02 A, kept. Peak 2398 (9.23, 2.11, 32.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2399 (9.23, 1.10, 23.10 ppm): 1 chemical-shift based assignment, quality = 0.487, support = 3.79, residual support = 59.2: HN VAL 24 - QG1 VAL 24 2.49 +/- 0.35 100.000% *100.0000% (0.49 3.79 59.20) = 100.000% kept Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 2400 (8.80, 2.20, 28.95 ppm): 4 chemical-shift based assignments, quality = 0.165, support = 5.76, residual support = 118.4: O HN GLU- 25 - HB2 GLU- 25 2.98 +/- 0.15 97.221% * 42.9809% (0.14 5.94 122.69) = 96.374% kept HN ASN 28 - HB2 GLU- 25 5.44 +/- 0.03 2.774% * 56.6671% (0.96 1.11 4.45) = 3.626% kept HN ASP- 44 - HB2 GLU- 25 15.59 +/- 0.31 0.005% * 0.1760% (0.16 0.02 0.02) = 0.000% HN ASN 69 - HB2 GLU- 25 23.43 +/- 0.41 0.000% * 0.1760% (0.16 0.02 0.02) = 0.000% Distance limit 3.57 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 = 0.135, support = 5.94, residual support = 122.7: O HN GLU- 25 - HB3 GLU- 25 2.24 +/- 0.43 99.331% * 96.9003% (0.14 5.94 122.69) = 99.984% kept HN ASN 28 - HB3 GLU- 25 5.84 +/- 0.04 0.668% * 2.3061% (0.96 0.02 4.45) = 0.016% HN ASP- 44 - HB3 GLU- 25 15.63 +/- 0.45 0.001% * 0.3968% (0.16 0.02 0.02) = 0.000% HN ASN 69 - HB3 GLU- 25 24.54 +/- 0.29 0.000% * 0.3968% (0.16 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 2402 (8.14, 2.01, 28.95 ppm): 1 chemical-shift based assignment, quality = 0.546, support = 0.02, residual support = 0.02: HN LEU 71 - HB3 GLU- 25 18.73 +/- 0.30 100.000% *100.0000% (0.55 0.02 0.02) = 100.000% kept Distance limit 4.07 A violated in 20 structures by 14.67 A, eliminated. Peak unassigned. Peak 2403 (8.06, 4.18, 61.45 ppm): 6 chemical-shift based assignments, quality = 0.105, support = 0.749, residual support = 0.749: HN SER 85 - HA SER 82 3.60 +/- 0.27 99.572% * 67.0426% (0.11 0.75 0.75) = 99.918% kept HN GLN 32 - HA GLU- 25 9.76 +/- 0.12 0.272% * 16.9995% (1.00 0.02 0.02) = 0.069% HN SER 85 - HA GLU- 25 12.59 +/- 0.59 0.062% * 10.3107% (0.61 0.02 0.02) = 0.010% HN ALA 34 - HA GLU- 25 12.82 +/- 0.23 0.053% * 2.3006% (0.14 0.02 0.02) = 0.002% HN GLN 32 - HA SER 82 13.90 +/- 0.58 0.032% * 2.9476% (0.17 0.02 0.02) = 0.001% HN ALA 34 - HA SER 82 16.90 +/- 0.60 0.010% * 0.3989% (0.02 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 2404 (8.80, 4.18, 61.45 ppm): 8 chemical-shift based assignments, quality = 0.287, support = 5.19, residual support = 100.9: O HN GLU- 25 - HA GLU- 25 2.69 +/- 0.01 92.053% * 27.2345% (0.14 5.87 122.69) = 81.537% kept HN ASN 28 - HA GLU- 25 4.06 +/- 0.11 7.844% * 72.3709% (0.96 2.21 4.45) = 18.463% kept HN ASN 28 - HA SER 82 9.71 +/- 0.50 0.044% * 0.1137% (0.17 0.02 0.02) = 0.000% HN GLU- 25 - HA SER 82 9.46 +/- 0.52 0.051% * 0.0161% (0.02 0.02 0.02) = 0.000% HN ASP- 44 - HA GLU- 25 15.55 +/- 0.28 0.002% * 0.1128% (0.16 0.02 0.02) = 0.000% HN ASP- 44 - HA SER 82 13.73 +/- 0.39 0.005% * 0.0196% (0.03 0.02 0.02) = 0.000% HN ASN 69 - HA GLU- 25 24.26 +/- 0.37 0.000% * 0.1128% (0.16 0.02 0.02) = 0.000% HN ASN 69 - HA SER 82 27.33 +/- 0.65 0.000% * 0.0196% (0.03 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 2405 (7.59, 4.18, 61.45 ppm): 12 chemical-shift based assignments, quality = 0.299, support = 1.67, residual support = 4.39: HD21 ASN 28 - HA GLU- 25 3.31 +/- 0.68 82.163% * 60.4535% (0.32 1.40 4.45) = 90.349% kept HN ALA 84 - HA SER 82 4.57 +/- 0.28 16.944% * 31.3042% (0.06 4.19 3.84) = 9.648% kept HD21 ASN 28 - HA SER 82 8.48 +/- 0.66 0.506% * 0.1494% (0.06 0.02 0.02) = 0.001% HN ALA 84 - HA GLU- 25 11.37 +/- 0.58 0.069% * 0.8614% (0.32 0.02 0.02) = 0.001% HZ2 TRP 87 - HA SER 82 9.05 +/- 0.27 0.279% * 0.0623% (0.02 0.02 0.02) = 0.000% HZ2 TRP 87 - HA GLU- 25 12.77 +/- 0.68 0.035% * 0.3591% (0.14 0.02 0.02) = 0.000% HN LEU 63 - HA GLU- 25 24.21 +/- 0.19 0.001% * 2.6008% (0.98 0.02 0.02) = 0.000% HN ILE 56 - HA GLU- 25 26.32 +/- 0.44 0.000% * 2.3416% (0.88 0.02 0.02) = 0.000% HN ILE 56 - HA SER 82 23.27 +/- 0.44 0.001% * 0.4060% (0.15 0.02 0.02) = 0.000% HN LEU 63 - HA SER 82 24.62 +/- 0.36 0.001% * 0.4510% (0.17 0.02 0.02) = 0.000% HN LYS+ 111 - HA GLU- 25 29.31 +/- 0.67 0.000% * 0.8614% (0.32 0.02 0.02) = 0.000% HN LYS+ 111 - HA SER 82 24.91 +/- 0.85 0.001% * 0.1494% (0.06 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2406 (2.92, 4.18, 61.45 ppm): 10 chemical-shift based assignments, quality = 0.98, support = 1.26, residual support = 4.45: HB2 ASN 28 - HA GLU- 25 3.55 +/- 0.10 97.658% * 94.9798% (0.98 1.26 4.45) = 99.995% kept HB2 ASP- 86 - HA SER 82 6.97 +/- 0.43 1.852% * 0.1296% (0.08 0.02 0.02) = 0.003% QE LYS+ 33 - HA GLU- 25 11.69 +/- 1.14 0.092% * 1.5277% (1.00 0.02 0.02) = 0.002% HB2 ASN 28 - HA SER 82 9.88 +/- 0.56 0.225% * 0.2609% (0.17 0.02 0.02) = 0.001% HB2 ASP- 86 - HA GLU- 25 13.46 +/- 0.59 0.035% * 0.7473% (0.49 0.02 0.02) = 0.000% HB2 ASP- 78 - HA GLU- 25 13.20 +/- 0.94 0.042% * 0.4985% (0.32 0.02 0.02) = 0.000% HB2 ASP- 78 - HA SER 82 11.67 +/- 0.75 0.086% * 0.0864% (0.06 0.02 0.02) = 0.000% QE LYS+ 65 - HA GLU- 25 22.05 +/- 1.08 0.002% * 1.2825% (0.84 0.02 0.02) = 0.000% QE LYS+ 33 - HA SER 82 17.59 +/- 1.22 0.007% * 0.2649% (0.17 0.02 0.02) = 0.000% QE LYS+ 65 - HA SER 82 24.56 +/- 0.85 0.001% * 0.2224% (0.14 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 2407 (1.36, 4.18, 61.45 ppm): 20 chemical-shift based assignments, quality = 0.197, support = 0.0193, residual support = 3.54: QB ALA 84 - HA SER 82 4.98 +/- 0.23 91.777% * 2.6979% (0.17 0.02 3.84) = 92.225% kept QB ALA 84 - HA GLU- 25 11.34 +/- 0.49 0.702% * 15.5597% (0.98 0.02 0.02) = 4.070% kept HB3 LEU 80 - HA GLU- 25 10.37 +/- 0.51 1.225% * 3.1415% (0.20 0.02 0.02) = 1.433% HB3 LEU 80 - HA SER 82 8.00 +/- 0.13 5.540% * 0.5447% (0.03 0.02 0.28) = 1.124% HG LEU 98 - HA GLU- 25 15.95 +/- 0.74 0.092% * 14.0088% (0.88 0.02 0.02) = 0.480% HG LEU 98 - HA SER 82 13.48 +/- 0.94 0.269% * 2.4290% (0.15 0.02 0.02) = 0.244% HB3 ASP- 44 - HA GLU- 25 18.52 +/- 0.61 0.036% * 7.7267% (0.49 0.02 0.02) = 0.105% HB3 PRO 93 - HA GLU- 25 22.35 +/- 1.70 0.013% * 15.7949% (1.00 0.02 0.02) = 0.077% HB3 PRO 93 - HA SER 82 17.04 +/- 1.32 0.068% * 2.7387% (0.17 0.02 0.02) = 0.070% HB3 ASP- 44 - HA SER 82 16.38 +/- 0.49 0.076% * 1.3398% (0.08 0.02 0.02) = 0.038% QB ALA 124 - HA GLU- 25 23.94 +/- 1.10 0.008% * 11.5269% (0.73 0.02 0.02) = 0.034% HG3 LYS+ 102 - HA GLU- 25 19.73 +/- 1.08 0.026% * 2.6109% (0.16 0.02 0.02) = 0.025% HG3 LYS+ 106 - HA GLU- 25 23.36 +/- 0.51 0.009% * 5.9577% (0.38 0.02 0.02) = 0.020% HG3 LYS+ 102 - HA SER 82 16.23 +/- 1.34 0.094% * 0.4527% (0.03 0.02 0.02) = 0.016% HB2 LEU 63 - HA GLU- 25 23.73 +/- 0.24 0.008% * 5.1536% (0.32 0.02 0.02) = 0.015% HG3 LYS+ 106 - HA SER 82 18.51 +/- 0.56 0.037% * 1.0330% (0.07 0.02 0.02) = 0.014% QB ALA 124 - HA SER 82 25.00 +/- 1.05 0.006% * 1.9987% (0.13 0.02 0.02) = 0.005% HB2 LYS+ 112 - HA GLU- 25 30.02 +/- 0.45 0.002% * 3.7423% (0.24 0.02 0.02) = 0.003% HB2 LEU 63 - HA SER 82 23.92 +/- 0.39 0.008% * 0.8936% (0.06 0.02 0.02) = 0.003% HB2 LYS+ 112 - HA SER 82 27.58 +/- 0.53 0.003% * 0.6489% (0.04 0.02 0.02) = 0.001% Distance limit 3.82 A violated in 20 structures by 1.15 A, eliminated. Peak unassigned. Peak 2408 (1.04, 4.18, 61.45 ppm): 8 chemical-shift based assignments, quality = 0.42, support = 0.0198, residual support = 0.0198: QG2 VAL 108 - HA GLU- 25 22.11 +/- 1.09 6.316% * 36.2380% (0.84 0.02 0.02) = 26.413% kept QG2 VAL 108 - HA SER 82 16.77 +/- 1.33 34.463% * 6.2834% (0.14 0.02 0.02) = 24.990% kept HB2 LEU 104 - HA GLU- 25 22.22 +/- 0.45 6.176% * 26.3142% (0.61 0.02 0.02) = 18.753% kept QD1 ILE 119 - HA GLU- 25 18.77 +/- 0.24 16.956% * 8.5858% (0.20 0.02 0.02) = 16.801% kept HB2 LEU 104 - HA SER 82 20.05 +/- 0.69 11.391% * 4.5627% (0.11 0.02 0.02) = 5.998% kept QD1 ILE 119 - HA SER 82 18.21 +/- 0.37 20.115% * 1.4887% (0.03 0.02 0.02) = 3.456% kept HG3 LYS+ 112 - HA GLU- 25 27.52 +/- 0.40 1.710% * 14.0850% (0.32 0.02 0.02) = 2.780% kept HG3 LYS+ 112 - HA SER 82 25.19 +/- 0.46 2.873% * 2.4422% (0.06 0.02 0.02) = 0.810% Distance limit 4.20 A violated in 20 structures by 9.78 A, eliminated. Peak unassigned. Peak 2409 (2.22, 4.15, 66.74 ppm): 5 chemical-shift based assignments, quality = 0.773, support = 0.0197, residual support = 0.0197: HB3 ASP- 76 - HA THR 26 13.02 +/- 1.05 62.300% * 25.4508% (0.78 0.02 0.02) = 66.631% kept HG2 GLU- 100 - HA THR 26 16.88 +/- 1.18 14.590% * 28.6957% (0.88 0.02 0.02) = 17.594% kept HB2 MET 96 - HA THR 26 17.47 +/- 0.42 10.906% * 25.4508% (0.78 0.02 0.02) = 11.664% kept HB VAL 70 - HA THR 26 17.84 +/- 0.46 9.644% * 6.4350% (0.20 0.02 0.02) = 2.608% kept HB2 ASP- 105 - HA THR 26 22.24 +/- 0.51 2.559% * 13.9677% (0.43 0.02 0.02) = 1.502% Distance limit 3.42 A violated in 20 structures by 8.60 A, eliminated. Peak unassigned. Peak 2410 (8.14, 4.15, 66.74 ppm): 1 chemical-shift based assignment, quality = 0.546, support = 0.02, residual support = 0.02: HN LEU 71 - HA THR 26 14.50 +/- 0.42 100.000% *100.0000% (0.55 0.02 0.02) = 100.000% kept Distance limit 3.92 A violated in 20 structures by 10.59 A, eliminated. Peak unassigned. Peak 2411 (8.32, 4.15, 66.74 ppm): 5 chemical-shift based assignments, quality = 0.43, support = 1.27, residual support = 5.72: HN GLN 30 - HA THR 26 3.82 +/- 0.15 99.947% * 90.8903% (0.43 1.27 5.72) = 99.999% kept HN ASP- 86 - HA THR 26 15.03 +/- 0.45 0.028% * 1.0832% (0.32 0.02 0.02) = 0.000% HN LYS+ 99 - HA THR 26 16.94 +/- 0.35 0.013% * 2.2254% (0.67 0.02 0.02) = 0.000% HN GLU- 14 - HA THR 26 19.75 +/- 1.69 0.006% * 3.1897% (0.96 0.02 0.02) = 0.000% HE1 HIS 122 - HA THR 26 19.62 +/- 0.70 0.006% * 2.6115% (0.78 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 2412 (7.36, 4.23, 69.37 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 0.237, residual support = 0.237: HD2 HIS 22 - HB THR 26 2.55 +/- 0.13 99.997% * 85.5972% (0.98 0.24 0.24) = 100.000% kept HD21 ASN 35 - HB THR 26 15.32 +/- 0.86 0.002% * 3.1633% (0.43 0.02 0.02) = 0.000% HN LEU 67 - HB THR 26 19.87 +/- 0.55 0.000% * 4.0213% (0.55 0.02 0.02) = 0.000% HD1 TRP 49 - HB THR 26 23.57 +/- 0.92 0.000% * 7.2182% (0.98 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2413 (7.74, 4.23, 69.37 ppm): 6 chemical-shift based assignments, quality = 0.667, support = 3.41, residual support = 18.1: HN TRP 27 - HB THR 26 2.94 +/- 0.05 99.979% * 98.2364% (0.67 3.41 18.11) = 100.000% kept HN THR 39 - HB THR 26 14.58 +/- 0.39 0.007% * 0.6767% (0.78 0.02 0.02) = 0.000% HD1 TRP 87 - HB THR 26 16.30 +/- 0.37 0.003% * 0.6278% (0.73 0.02 0.02) = 0.000% HN GLU- 36 - HB THR 26 14.35 +/- 0.20 0.007% * 0.1711% (0.20 0.02 0.02) = 0.000% HN ALA 61 - HB THR 26 17.67 +/- 0.30 0.002% * 0.1170% (0.14 0.02 0.02) = 0.000% HN ALA 91 - HB THR 26 21.54 +/- 0.90 0.001% * 0.1711% (0.20 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 2414 (8.13, 4.23, 69.37 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 3.03, residual support = 17.5: O HN THR 26 - HB THR 26 2.11 +/- 0.03 100.000% *100.0000% (0.61 3.03 17.52) = 100.000% kept Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2415 (4.62, 1.50, 23.02 ppm): 2 chemical-shift based assignments, quality = 0.725, support = 0.02, residual support = 0.02: HA ALA 20 - QG2 THR 26 6.00 +/- 0.12 99.498% * 81.5327% (0.73 0.02 0.02) = 99.886% kept HA LYS+ 102 - QG2 THR 26 14.55 +/- 0.34 0.502% * 18.4673% (0.16 0.02 0.02) = 0.114% Distance limit 3.67 A violated in 20 structures by 2.33 A, eliminated. Peak unassigned. Peak 2416 (2.07, 1.50, 23.02 ppm): 5 chemical-shift based assignments, quality = 0.809, support = 0.02, residual support = 0.02: HB2 GLU- 14 - QG2 THR 26 13.91 +/- 1.98 55.218% * 23.9009% (0.84 0.02 0.02) = 59.792% kept HG2 MET 11 - QG2 THR 26 17.05 +/- 3.23 21.075% * 25.2523% (0.88 0.02 0.02) = 24.111% kept HG2 PRO 58 - QG2 THR 26 19.46 +/- 0.38 8.463% * 20.7785% (0.73 0.02 0.02) = 7.967% kept HB2 PRO 93 - QG2 THR 26 18.45 +/- 0.76 11.950% * 9.2898% (0.32 0.02 0.02) = 5.030% kept HG3 PRO 52 - QG2 THR 26 22.76 +/- 0.63 3.294% * 20.7785% (0.73 0.02 0.02) = 3.100% kept Distance limit 3.66 A violated in 20 structures by 8.83 A, eliminated. Peak unassigned. Peak 2417 (2.73, 1.50, 23.02 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 0.75, residual support = 5.72: T HG2 GLN 30 - QG2 THR 26 2.55 +/- 0.71 99.344% * 96.7168% (0.98 0.75 5.72) = 99.983% kept HB3 ASN 28 - QG2 THR 26 6.89 +/- 0.10 0.655% * 2.4289% (0.92 0.02 0.13) = 0.017% QE LYS+ 121 - QG2 THR 26 20.03 +/- 0.31 0.001% * 0.8542% (0.32 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 1 structures by 0.02 A, kept. Peak 2419 (0.58, 2.99, 30.32 ppm): 6 chemical-shift based assignments, quality = 0.72, support = 3.01, residual support = 16.3: QD2 LEU 80 - HB3 TRP 27 3.04 +/- 0.22 58.659% * 62.5689% (0.61 3.71 20.49) = 71.046% kept QD1 LEU 73 - HB3 TRP 27 3.25 +/- 0.26 41.325% * 36.1944% (1.00 1.30 5.99) = 28.954% kept QD2 LEU 115 - HB3 TRP 27 14.54 +/- 0.73 0.005% * 0.3710% (0.67 0.02 0.02) = 0.000% QD1 LEU 63 - HB3 TRP 27 15.70 +/- 0.56 0.003% * 0.5563% (1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 TRP 27 14.55 +/- 0.46 0.005% * 0.1547% (0.28 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 TRP 27 16.52 +/- 0.28 0.002% * 0.1547% (0.28 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2420 (3.78, 2.99, 30.32 ppm): 2 chemical-shift based assignments, quality = 0.546, support = 3.0, residual support = 20.6: T HA VAL 24 - HB3 TRP 27 3.28 +/- 0.31 99.989% * 98.8463% (0.55 3.00 20.61) = 100.000% kept HA LYS+ 38 - HB3 TRP 27 15.19 +/- 0.28 0.011% * 1.1537% (0.96 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 2421 (3.77, 3.56, 30.32 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 3.0, residual support = 20.6: HA VAL 24 - HB2 TRP 27 1.80 +/- 0.05 100.000% * 99.5639% (0.92 3.00 20.61) = 100.000% kept HA LYS+ 38 - HB2 TRP 27 15.82 +/- 0.31 0.000% * 0.4361% (0.61 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2422 (0.59, 3.56, 30.32 ppm): 5 chemical-shift based assignments, quality = 0.933, support = 3.81, residual support = 20.0: QD2 LEU 80 - HB2 TRP 27 2.77 +/- 0.37 94.202% * 70.6643% (0.96 3.90 20.49) = 97.589% kept QD1 LEU 73 - HB2 TRP 27 4.60 +/- 0.24 5.786% * 28.4154% (0.78 1.92 5.99) = 2.410% QD2 LEU 115 - HB2 TRP 27 15.47 +/- 0.72 0.004% * 0.3713% (0.98 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 TRP 27 15.10 +/- 0.45 0.005% * 0.2526% (0.67 0.02 0.02) = 0.000% QD1 LEU 63 - HB2 TRP 27 16.96 +/- 0.58 0.002% * 0.2965% (0.78 0.02 0.02) = 0.000% Distance limit 3.97 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 = 0.546, support = 2.53, residual support = 11.1: QD1 LEU 31 - HA ASN 28 3.73 +/- 0.22 100.000% *100.0000% (0.55 2.53 11.05) = 100.000% kept Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2424 (4.03, 2.16, 36.74 ppm): 4 chemical-shift based assignments, quality = 0.89, support = 0.02, residual support = 0.02: HB2 SER 37 - HG3 GLU- 29 11.80 +/- 0.60 86.774% * 43.8890% (0.92 0.02 0.02) = 93.822% kept HA VAL 70 - HG3 GLU- 29 18.04 +/- 0.73 6.996% * 17.8440% (0.38 0.02 0.02) = 3.075% kept HA1 GLY 16 - HG3 GLU- 29 18.72 +/- 1.08 5.731% * 20.4231% (0.43 0.02 0.02) = 2.884% kept HA GLN 116 - HG3 GLU- 29 27.99 +/- 0.56 0.499% * 17.8440% (0.38 0.02 0.02) = 0.219% Distance limit 4.12 A violated in 20 structures by 7.41 A, eliminated. Peak unassigned. Peak 2425 (7.19, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.956, support = 3.09, residual support = 89.6: O HD1 TRP 27 - HB2 TRP 27 2.86 +/- 0.05 98.982% * 98.4429% (0.96 3.09 89.58) = 99.994% kept HE21 GLN 30 - HB2 TRP 27 7.70 +/- 1.26 1.015% * 0.5564% (0.84 0.02 0.02) = 0.006% QD PHE 59 - HB2 TRP 27 15.92 +/- 0.23 0.003% * 0.6369% (0.96 0.02 0.02) = 0.000% HH2 TRP 49 - HB2 TRP 27 25.77 +/- 0.87 0.000% * 0.3638% (0.55 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 2426 (7.74, 3.56, 30.32 ppm): 5 chemical-shift based assignments, quality = 0.546, support = 5.43, residual support = 89.6: O HN TRP 27 - HB2 TRP 27 2.34 +/- 0.07 99.986% * 98.5825% (0.55 5.43 89.58) = 100.000% kept HD1 TRP 87 - HB2 TRP 27 11.30 +/- 0.41 0.008% * 0.5556% (0.84 0.02 3.00) = 0.000% HN THR 39 - HB2 TRP 27 13.94 +/- 0.25 0.002% * 0.5870% (0.88 0.02 0.02) = 0.000% HN GLU- 36 - HB2 TRP 27 13.71 +/- 0.16 0.003% * 0.1849% (0.28 0.02 0.02) = 0.000% HN ALA 91 - HB2 TRP 27 16.99 +/- 0.79 0.001% * 0.0900% (0.14 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2427 (8.81, 3.56, 30.32 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 5.06, residual support = 32.9: HN ASN 28 - HB2 TRP 27 2.86 +/- 0.05 99.999% * 99.7140% (0.84 5.06 32.85) = 100.000% kept HN ASN 69 - HB2 TRP 27 19.89 +/- 0.50 0.001% * 0.2860% (0.61 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 2428 (7.33, 2.99, 30.32 ppm): 5 chemical-shift based assignments, quality = 0.546, support = 4.16, residual support = 89.6: O HE3 TRP 27 - HB3 TRP 27 2.38 +/- 0.04 98.448% * 97.3981% (0.55 4.16 89.58) = 99.987% kept HN THR 23 - HB3 TRP 27 4.80 +/- 0.27 1.549% * 0.8202% (0.96 0.02 0.99) = 0.013% QE PHE 95 - HB3 TRP 27 14.65 +/- 0.56 0.002% * 0.8410% (0.98 0.02 0.02) = 0.000% HN LEU 67 - HB3 TRP 27 18.19 +/- 0.52 0.001% * 0.3685% (0.43 0.02 0.02) = 0.000% QD PHE 55 - HB3 TRP 27 22.05 +/- 1.31 0.000% * 0.5722% (0.67 0.02 0.02) = 0.000% Distance limit 4.26 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 = 0.955, support = 3.27, residual support = 89.5: O HD1 TRP 27 - HB3 TRP 27 3.90 +/- 0.02 90.744% * 98.5257% (0.96 3.27 89.58) = 99.945% kept HE21 GLN 30 - HB3 TRP 27 6.54 +/- 1.17 9.224% * 0.5268% (0.84 0.02 0.02) = 0.054% QD PHE 59 - HB3 TRP 27 14.71 +/- 0.23 0.032% * 0.6030% (0.96 0.02 0.02) = 0.000% HH2 TRP 49 - HB3 TRP 27 25.29 +/- 0.83 0.001% * 0.3444% (0.55 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 2430 (7.74, 2.99, 30.32 ppm): 5 chemical-shift based assignments, quality = 0.546, support = 5.47, residual support = 89.6: O HN TRP 27 - HB3 TRP 27 2.59 +/- 0.08 99.974% * 98.5942% (0.55 5.47 89.58) = 100.000% kept HD1 TRP 87 - HB3 TRP 27 11.46 +/- 0.37 0.014% * 0.5510% (0.84 0.02 3.00) = 0.000% HN THR 39 - HB3 TRP 27 13.14 +/- 0.25 0.006% * 0.5821% (0.88 0.02 0.02) = 0.000% HN GLU- 36 - HB3 TRP 27 13.49 +/- 0.15 0.005% * 0.1834% (0.28 0.02 0.02) = 0.000% HN ALA 91 - HB3 TRP 27 17.31 +/- 0.71 0.001% * 0.0893% (0.14 0.02 0.02) = 0.000% Distance limit 3.51 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 = 0.375, support = 5.4, residual support = 32.9: HN ASN 28 - HB3 TRP 27 4.12 +/- 0.05 99.987% * 99.0414% (0.38 5.40 32.85) = 100.000% kept HN ASN 69 - HB3 TRP 27 18.36 +/- 0.53 0.013% * 0.9586% (0.98 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.12 A, kept. Peak 2432 (7.88, 4.13, 56.27 ppm): 2 chemical-shift based assignments, quality = 0.949, support = 0.0199, residual support = 0.0199: HN LYS+ 38 - HA ASN 28 13.51 +/- 0.25 98.021% * 74.6494% (0.96 0.02 0.02) = 99.319% kept HN ARG+ 54 - HA ASN 28 25.94 +/- 0.45 1.979% * 25.3506% (0.32 0.02 0.02) = 0.681% Distance limit 4.30 A violated in 20 structures by 9.21 A, eliminated. Peak unassigned. Peak 2433 (8.34, 4.13, 56.27 ppm): 3 chemical-shift based assignments, quality = 0.805, support = 0.0197, residual support = 0.0197: HN LYS+ 99 - HA ASN 28 12.86 +/- 0.58 78.245% * 40.7813% (0.84 0.02 0.02) = 81.077% kept HE1 HIS 122 - HA ASN 28 16.28 +/- 0.73 19.483% * 35.4535% (0.73 0.02 0.02) = 17.551% kept HN GLU- 14 - HA ASN 28 23.61 +/- 1.59 2.271% * 23.7652% (0.49 0.02 0.02) = 1.372% Distance limit 4.23 A violated in 20 structures by 8.16 A, eliminated. Peak unassigned. Peak 2434 (8.82, 2.93, 38.30 ppm): 4 chemical-shift based assignments, quality = 0.375, support = 6.07, residual support = 94.3: O HN ASN 28 - HB2 ASN 28 2.29 +/- 0.08 99.992% * 99.0128% (0.38 6.07 94.33) = 100.000% kept HN ASN 28 - HB2 ASN 35 11.21 +/- 0.49 0.008% * 0.0373% (0.04 0.02 0.02) = 0.000% HN ASN 69 - HB2 ASN 28 22.57 +/- 0.51 0.000% * 0.8526% (0.98 0.02 0.02) = 0.000% HN ASN 69 - HB2 ASN 35 17.23 +/- 0.71 0.001% * 0.0973% (0.11 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2435 (6.96, 2.73, 38.30 ppm): 1 chemical-shift based assignment, quality = 0.956, support = 3.84, residual support = 94.3: O HD22 ASN 28 - HB3 ASN 28 3.73 +/- 0.11 100.000% *100.0000% (0.96 3.84 94.33) = 100.000% kept Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 2436 (7.62, 2.73, 38.30 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 3.24, residual support = 94.3: O HD21 ASN 28 - HB3 ASN 28 2.73 +/- 0.22 99.957% * 98.8360% (0.73 3.24 94.33) = 100.000% kept HZ2 TRP 87 - HB3 ASN 28 10.42 +/- 0.65 0.039% * 0.8032% (0.96 0.02 0.02) = 0.000% QE PHE 60 - HB3 ASN 28 15.07 +/- 0.55 0.004% * 0.3609% (0.43 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2437 (8.31, 2.73, 38.30 ppm): 6 chemical-shift based assignments, quality = 0.264, support = 4.99, residual support = 20.9: HN GLU- 29 - HB3 ASN 28 3.31 +/- 0.19 93.751% * 26.9727% (0.16 5.38 24.33) = 85.089% kept HN GLN 30 - HB3 ASN 28 5.22 +/- 0.18 6.170% * 71.8156% (0.84 2.82 1.53) = 14.910% kept HN ASP- 86 - HB3 ASN 28 11.25 +/- 0.42 0.065% * 0.4430% (0.73 0.02 0.02) = 0.001% HN LYS+ 99 - HB3 ASN 28 15.15 +/- 0.61 0.011% * 0.1696% (0.28 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 ASN 28 18.79 +/- 0.77 0.003% * 0.2290% (0.38 0.02 0.02) = 0.000% HN GLU- 14 - HB3 ASN 28 24.79 +/- 1.63 0.001% * 0.3700% (0.61 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 2438 (8.81, 2.73, 38.30 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 5.95, residual support = 94.3: O HN ASN 28 - HB3 ASN 28 3.51 +/- 0.03 99.999% * 99.7565% (0.84 5.95 94.33) = 100.000% kept HN ASN 69 - HB3 ASN 28 22.93 +/- 0.61 0.001% * 0.2435% (0.61 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 2439 (8.33, 2.93, 38.30 ppm): 6 chemical-shift based assignments, quality = 0.317, support = 0.0197, residual support = 0.0197: HN LYS+ 99 - HB2 ASN 35 8.74 +/- 0.45 87.438% * 3.5481% (0.11 0.02 0.02) = 68.229% kept HN LYS+ 99 - HB2 ASN 28 15.78 +/- 0.52 2.577% * 31.0909% (1.00 0.02 0.02) = 17.622% kept HE1 HIS 122 - HB2 ASN 35 13.08 +/- 1.18 8.663% * 3.5481% (0.11 0.02 0.02) = 6.760% kept HE1 HIS 122 - HB2 ASN 28 19.09 +/- 0.69 0.833% * 31.0909% (1.00 0.02 0.02) = 5.697% kept HN GLU- 14 - HB2 ASN 28 23.65 +/- 1.64 0.252% * 27.5752% (0.88 0.02 0.02) = 1.528% HN GLU- 14 - HB2 ASN 35 23.83 +/- 1.50 0.237% * 3.1469% (0.10 0.02 0.02) = 0.164% Distance limit 3.43 A violated in 20 structures by 5.13 A, eliminated. Peak unassigned. Peak 2440 (7.62, 2.93, 38.30 ppm): 6 chemical-shift based assignments, quality = 0.325, support = 3.25, residual support = 94.3: O HD21 ASN 28 - HB2 ASN 28 2.38 +/- 0.18 99.968% * 96.9816% (0.32 3.25 94.33) = 100.000% kept HZ2 TRP 87 - HB2 ASN 28 10.77 +/- 0.65 0.013% * 1.1140% (0.61 0.02 0.02) = 0.000% QE PHE 60 - HB2 ASN 28 14.37 +/- 0.47 0.002% * 1.5342% (0.84 0.02 0.02) = 0.000% HZ2 TRP 87 - HB2 ASN 35 11.33 +/- 0.51 0.010% * 0.1271% (0.07 0.02 0.02) = 0.000% QE PHE 60 - HB2 ASN 35 14.94 +/- 0.69 0.002% * 0.1751% (0.10 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 ASN 35 13.00 +/- 0.50 0.004% * 0.0680% (0.04 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2441 (8.33, 4.00, 59.66 ppm): 12 chemical-shift based assignments, quality = 0.197, support = 5.29, residual support = 27.3: O HN GLN 30 - HA GLU- 29 3.53 +/- 0.03 96.305% * 93.0182% (0.20 5.29 27.30) = 99.997% kept HN GLN 30 - HA LYS+ 33 7.22 +/- 0.19 1.337% * 0.0903% (0.05 0.02 0.17) = 0.001% HN GLN 30 - HA GLN 32 6.69 +/- 0.05 2.103% * 0.0290% (0.02 0.02 2.37) = 0.001% HN LYS+ 99 - HA GLU- 29 14.58 +/- 0.47 0.020% * 1.6408% (0.92 0.02 0.02) = 0.000% HN LYS+ 99 - HA LYS+ 33 12.55 +/- 0.33 0.049% * 0.4210% (0.24 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLN 32 10.55 +/- 0.50 0.143% * 0.1352% (0.08 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLU- 29 18.26 +/- 0.82 0.005% * 1.7422% (0.98 0.02 0.02) = 0.000% HE1 HIS 122 - HA LYS+ 33 15.99 +/- 1.09 0.012% * 0.4470% (0.25 0.02 0.02) = 0.000% HN GLU- 14 - HA GLU- 29 22.52 +/- 1.74 0.002% * 1.7422% (0.98 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLN 32 14.84 +/- 1.02 0.019% * 0.1436% (0.08 0.02 0.02) = 0.000% HN GLU- 14 - HA LYS+ 33 20.39 +/- 1.67 0.003% * 0.4470% (0.25 0.02 0.02) = 0.000% HN GLU- 14 - HA GLN 32 23.75 +/- 1.61 0.001% * 0.1436% (0.08 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.17 A, kept. Peak 2442 (8.31, 2.25, 30.32 ppm): 6 chemical-shift based assignments, quality = 0.649, support = 5.23, residual support = 37.1: HN GLN 30 - HB2 GLU- 29 3.54 +/- 0.24 37.902% * 85.4947% (0.78 5.31 27.30) = 79.272% kept O HN GLU- 29 - HB2 GLU- 29 3.20 +/- 0.37 62.088% * 13.6469% (0.14 4.91 74.41) = 20.728% kept HN ASP- 86 - HB2 GLU- 29 16.20 +/- 0.57 0.004% * 0.2742% (0.67 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 GLU- 29 16.04 +/- 0.43 0.004% * 0.1335% (0.32 0.02 0.02) = 0.000% HN GLU- 14 - HB2 GLU- 29 20.53 +/- 1.74 0.001% * 0.2742% (0.67 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 GLU- 29 19.29 +/- 0.81 0.001% * 0.1766% (0.43 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 2443 (8.31, 2.15, 30.32 ppm): 12 chemical-shift based assignments, quality = 0.381, support = 4.72, residual support = 56.5: O HN GLU- 29 - HB3 GLU- 29 2.17 +/- 0.28 90.591% * 14.2778% (0.14 4.68 74.41) = 62.028% kept HN GLN 30 - HB3 GLU- 29 3.29 +/- 0.10 9.378% * 84.4298% (0.78 4.79 27.30) = 37.972% kept HN GLN 30 - QB GLU- 36 9.46 +/- 0.21 0.015% * 0.0915% (0.20 0.02 0.02) = 0.000% HN ASP- 86 - HB3 GLU- 29 15.39 +/- 0.48 0.001% * 0.3006% (0.67 0.02 0.02) = 0.000% HN LYS+ 99 - QB GLU- 36 11.83 +/- 0.30 0.004% * 0.0379% (0.08 0.02 0.02) = 0.000% HN GLU- 29 - QB GLU- 36 10.57 +/- 0.23 0.008% * 0.0158% (0.04 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 GLU- 29 16.31 +/- 0.44 0.001% * 0.1463% (0.32 0.02 0.02) = 0.000% HE1 HIS 122 - QB GLU- 36 15.13 +/- 1.13 0.001% * 0.0502% (0.11 0.02 0.02) = 0.000% HN GLU- 14 - HB3 GLU- 29 20.82 +/- 1.85 0.000% * 0.3006% (0.67 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 GLU- 29 19.48 +/- 0.79 0.000% * 0.1936% (0.43 0.02 0.02) = 0.000% HN ASP- 86 - QB GLU- 36 18.22 +/- 0.43 0.000% * 0.0779% (0.17 0.02 0.02) = 0.000% HN GLU- 14 - QB GLU- 36 20.32 +/- 1.51 0.000% * 0.0779% (0.17 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 2444 (2.44, 2.15, 30.32 ppm): 10 chemical-shift based assignments, quality = 0.98, support = 4.46, residual support = 74.4: O T HG2 GLU- 29 - HB3 GLU- 29 3.01 +/- 0.15 99.809% * 98.7678% (0.98 4.46 74.41) = 100.000% kept T HG2 GLU- 29 - QB GLU- 36 8.82 +/- 0.49 0.175% * 0.1147% (0.25 0.02 0.02) = 0.000% HB3 ASP- 86 - HB3 GLU- 29 14.58 +/- 0.77 0.008% * 0.4424% (0.98 0.02 0.02) = 0.000% HB3 ASP- 86 - QB GLU- 36 16.23 +/- 0.49 0.004% * 0.1147% (0.25 0.02 0.02) = 0.000% HB3 PHE 45 - HB3 GLU- 29 19.95 +/- 0.36 0.001% * 0.1255% (0.28 0.02 0.02) = 0.000% HB3 ASP- 62 - HB3 GLU- 29 25.39 +/- 0.42 0.000% * 0.1939% (0.43 0.02 0.02) = 0.000% QE LYS+ 112 - HB3 GLU- 29 25.45 +/- 1.10 0.000% * 0.1255% (0.28 0.02 0.02) = 0.000% HB3 PHE 45 - QB GLU- 36 22.83 +/- 0.28 0.001% * 0.0325% (0.07 0.02 0.02) = 0.000% HB3 ASP- 62 - QB GLU- 36 24.73 +/- 0.42 0.000% * 0.0503% (0.11 0.02 0.02) = 0.000% QE LYS+ 112 - QB GLU- 36 24.33 +/- 1.42 0.000% * 0.0325% (0.07 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 2445 (1.62, 3.84, 58.37 ppm): 4 chemical-shift based assignments, quality = 0.882, support = 0.174, residual support = 0.174: QD LYS+ 33 - HA GLN 30 4.13 +/- 0.46 99.974% * 81.0589% (0.88 0.17 0.17) = 99.998% kept HB3 LEU 123 - HA GLN 30 20.43 +/- 0.73 0.008% * 9.2925% (0.88 0.02 0.02) = 0.001% QB ALA 57 - HA GLN 30 18.10 +/- 0.35 0.017% * 4.5232% (0.43 0.02 0.02) = 0.001% HD3 LYS+ 111 - HA GLN 30 32.20 +/- 0.89 0.001% * 5.1254% (0.49 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 7 structures by 0.25 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2446 (0.83, 3.84, 58.37 ppm): 1 chemical-shift based assignment, quality = 0.783, support = 0.02, residual support = 0.02: QD2 LEU 123 - HA GLN 30 16.26 +/- 0.76 100.000% *100.0000% (0.78 0.02 0.02) = 100.000% kept Distance limit 4.24 A violated in 20 structures by 12.03 A, eliminated. Peak unassigned. Peak 2447 (8.31, 3.84, 58.37 ppm): 6 chemical-shift based assignments, quality = 0.956, support = 6.46, residual support = 152.3: O HN GLN 30 - HA GLN 30 2.79 +/- 0.03 97.015% * 99.3598% (0.96 6.46 152.31) = 99.997% kept HN GLU- 29 - HA GLN 30 5.00 +/- 0.03 2.965% * 0.0894% (0.28 0.02 27.30) = 0.003% HN ASP- 86 - HA GLN 30 15.60 +/- 0.48 0.003% * 0.2839% (0.88 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLN 30 12.69 +/- 0.43 0.011% * 0.0529% (0.16 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLN 30 15.52 +/- 0.82 0.003% * 0.0758% (0.24 0.02 0.02) = 0.000% HN GLU- 14 - HA GLN 30 18.29 +/- 1.65 0.002% * 0.1382% (0.43 0.02 0.02) = 0.000% Distance limit 3.60 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 = 0.956, support = 6.63, residual support = 152.3: O HN GLN 30 - HB2 GLN 30 3.03 +/- 0.62 96.784% * 99.3759% (0.96 6.63 152.31) = 99.997% kept HN GLU- 29 - HB2 GLN 30 5.38 +/- 0.72 3.126% * 0.0872% (0.28 0.02 27.30) = 0.003% HN ASP- 86 - HB2 GLN 30 14.33 +/- 0.92 0.013% * 0.2767% (0.88 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 GLN 30 12.02 +/- 1.07 0.055% * 0.0516% (0.16 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 GLN 30 14.36 +/- 1.15 0.017% * 0.0739% (0.24 0.02 0.02) = 0.000% HN GLU- 14 - HB2 GLN 30 17.69 +/- 1.59 0.004% * 0.1347% (0.43 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 2449 (8.32, 1.89, 28.09 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 6.38, residual support = 152.3: O HN GLN 30 - HB3 GLN 30 2.60 +/- 0.56 99.956% * 97.6994% (0.38 6.38 152.31) = 100.000% kept HN LYS+ 99 - HB3 GLN 30 11.96 +/- 0.75 0.025% * 0.5925% (0.73 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 GLN 30 14.41 +/- 1.02 0.009% * 0.6815% (0.84 0.02 0.02) = 0.000% HN GLU- 14 - HB3 GLN 30 18.27 +/- 1.71 0.003% * 0.7998% (0.98 0.02 0.02) = 0.000% HN ASP- 86 - HB3 GLN 30 13.65 +/- 0.93 0.008% * 0.2269% (0.28 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 2450 (8.32, 2.73, 33.78 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 7.39, residual support = 152.3: HN GLN 30 - HG2 GLN 30 3.29 +/- 0.50 99.927% * 98.0062% (0.38 7.39 152.31) = 100.000% kept HN LYS+ 99 - HG2 GLN 30 13.17 +/- 0.96 0.033% * 0.5135% (0.73 0.02 0.02) = 0.000% HE1 HIS 122 - HG2 GLN 30 15.38 +/- 1.08 0.014% * 0.5906% (0.84 0.02 0.02) = 0.000% HN GLU- 14 - HG2 GLN 30 17.24 +/- 1.95 0.009% * 0.6931% (0.98 0.02 0.02) = 0.000% HN ASP- 86 - HG2 GLN 30 14.69 +/- 1.22 0.017% * 0.1966% (0.28 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.01 A, kept. Peak 2451 (7.19, 2.73, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 4.4, residual support = 152.3: O HE21 GLN 30 - HG2 GLN 30 3.41 +/- 0.49 97.889% * 98.5067% (0.73 4.40 152.31) = 99.987% kept HD1 TRP 27 - HG2 GLN 30 6.70 +/- 1.08 2.101% * 0.6141% (1.00 0.02 0.02) = 0.013% QD PHE 59 - HG2 GLN 30 16.35 +/- 0.79 0.010% * 0.6141% (1.00 0.02 0.02) = 0.000% HH2 TRP 49 - HG2 GLN 30 29.37 +/- 1.09 0.000% * 0.2651% (0.43 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 2452 (7.19, 2.03, 33.78 ppm): 8 chemical-shift based assignments, quality = 0.726, support = 2.88, residual support = 152.3: O HE21 GLN 30 - HG3 GLN 30 3.61 +/- 0.70 97.185% * 97.5016% (0.73 2.88 152.31) = 99.978% kept HD1 TRP 27 - HG3 GLN 30 7.02 +/- 0.80 2.146% * 0.9287% (1.00 0.02 0.02) = 0.021% QD PHE 59 - HB2 LYS+ 111 8.94 +/- 0.41 0.633% * 0.0759% (0.08 0.02 0.02) = 0.001% QD PHE 59 - HG3 GLN 30 16.65 +/- 0.90 0.013% * 0.9287% (1.00 0.02 0.02) = 0.000% HH2 TRP 49 - HB2 LYS+ 111 15.88 +/- 1.54 0.022% * 0.0328% (0.04 0.02 0.02) = 0.000% HH2 TRP 49 - HG3 GLN 30 29.81 +/- 1.43 0.000% * 0.4009% (0.43 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 LYS+ 111 26.55 +/- 0.53 0.001% * 0.0759% (0.08 0.02 0.02) = 0.000% HE21 GLN 30 - HB2 LYS+ 111 25.98 +/- 1.06 0.001% * 0.0554% (0.06 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.09 A, kept. Peak 2453 (8.32, 2.03, 33.78 ppm): 10 chemical-shift based assignments, quality = 0.375, support = 6.55, residual support = 152.3: HN GLN 30 - HG3 GLN 30 3.22 +/- 0.48 99.910% * 97.5562% (0.38 6.55 152.31) = 100.000% kept HN LYS+ 99 - HG3 GLN 30 13.31 +/- 1.10 0.040% * 0.5760% (0.73 0.02 0.02) = 0.000% HE1 HIS 122 - HG3 GLN 30 15.57 +/- 1.34 0.017% * 0.6626% (0.84 0.02 0.02) = 0.000% HN GLU- 14 - HG3 GLN 30 17.18 +/- 1.83 0.009% * 0.7775% (0.98 0.02 0.02) = 0.000% HN ASP- 86 - HG3 GLN 30 15.04 +/- 1.06 0.017% * 0.2205% (0.28 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 LYS+ 111 17.95 +/- 1.47 0.005% * 0.0541% (0.07 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 LYS+ 111 22.18 +/- 0.72 0.001% * 0.0471% (0.06 0.02 0.02) = 0.000% HN GLU- 14 - HB2 LYS+ 111 30.21 +/- 1.02 0.000% * 0.0635% (0.08 0.02 0.02) = 0.000% HN ASP- 86 - HB2 LYS+ 111 24.91 +/- 0.74 0.001% * 0.0180% (0.02 0.02 0.02) = 0.000% HN GLN 30 - HB2 LYS+ 111 29.53 +/- 0.48 0.000% * 0.0243% (0.03 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.02 A, kept. Peak 2454 (0.81, 1.89, 28.09 ppm): 3 chemical-shift based assignments, quality = 0.464, support = 0.02, residual support = 0.02: QD2 LEU 123 - HB3 GLN 30 15.66 +/- 1.22 72.564% * 21.9575% (0.32 0.02 0.02) = 65.759% kept HG3 LYS+ 121 - HB3 GLN 30 22.28 +/- 0.88 9.019% * 64.6578% (0.96 0.02 0.02) = 24.067% kept T QD1 ILE 56 - HB3 GLN 30 19.84 +/- 0.57 18.417% * 13.3847% (0.20 0.02 0.02) = 10.174% kept Distance limit 3.88 A violated in 20 structures by 10.94 A, eliminated. Peak unassigned. Peak 2455 (0.59, 1.89, 28.09 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 1.5, residual support = 2.79: QD1 LEU 73 - HB3 GLN 30 2.91 +/- 0.40 99.073% * 94.0699% (0.73 1.50 2.79) = 99.983% kept QD2 LEU 80 - HB3 GLN 30 6.86 +/- 0.62 0.904% * 1.6959% (0.98 0.02 0.02) = 0.016% QD1 LEU 104 - HB3 GLN 30 12.99 +/- 0.72 0.014% * 1.2563% (0.73 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 GLN 30 15.86 +/- 0.85 0.005% * 1.7215% (1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HB3 GLN 30 16.09 +/- 0.75 0.004% * 1.2563% (0.73 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 2456 (0.82, 2.04, 28.09 ppm): 2 chemical-shift based assignments, quality = 0.899, support = 0.02, residual support = 0.02: QD2 LEU 123 - HB2 GLN 30 15.30 +/- 0.91 89.792% * 71.0950% (0.92 0.02 0.02) = 95.582% kept HG3 LYS+ 121 - HB2 GLN 30 22.17 +/- 1.13 10.208% * 28.9050% (0.38 0.02 0.02) = 4.418% kept Distance limit 3.71 A violated in 20 structures by 11.31 A, eliminated. Peak unassigned. Peak 2457 (0.59, 2.04, 28.09 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 1.29, residual support = 2.79: QD1 LEU 73 - HB2 GLN 30 2.89 +/- 0.40 99.400% * 93.2036% (0.73 1.29 2.79) = 99.988% kept QD2 LEU 80 - HB2 GLN 30 7.38 +/- 0.56 0.577% * 1.9436% (0.98 0.02 0.02) = 0.012% QD1 LEU 104 - HB2 GLN 30 12.94 +/- 1.02 0.014% * 1.4399% (0.73 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 GLN 30 15.92 +/- 0.87 0.005% * 1.9730% (1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HB2 GLN 30 15.94 +/- 0.62 0.004% * 1.4399% (0.73 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 2458 (3.85, 2.03, 33.78 ppm): 14 chemical-shift based assignments, quality = 0.375, support = 4.93, residual support = 152.3: O T HA GLN 30 - HG3 GLN 30 2.99 +/- 0.72 98.717% * 96.2916% (0.38 4.94 152.31) = 99.992% kept HB THR 39 - HG3 GLN 30 7.55 +/- 0.66 1.036% * 0.5678% (0.55 0.02 0.02) = 0.006% HB3 SER 82 - HG3 GLN 30 12.00 +/- 0.99 0.093% * 1.0192% (0.98 0.02 0.02) = 0.001% HB3 SER 37 - HG3 GLN 30 9.88 +/- 0.83 0.129% * 0.3376% (0.32 0.02 0.02) = 0.000% QB SER 13 - HG3 GLN 30 17.58 +/- 2.03 0.006% * 0.6306% (0.61 0.02 0.02) = 0.000% HA ILE 89 - HG3 GLN 30 20.00 +/- 1.06 0.003% * 0.3376% (0.32 0.02 0.02) = 0.000% HD3 PRO 52 - HB2 LYS+ 111 15.48 +/- 1.26 0.012% * 0.0414% (0.04 0.02 0.02) = 0.000% HD3 PRO 52 - HG3 GLN 30 27.21 +/- 1.39 0.000% * 0.5061% (0.49 0.02 0.02) = 0.000% HA ILE 89 - HB2 LYS+ 111 20.20 +/- 0.84 0.002% * 0.0276% (0.03 0.02 0.02) = 0.000% HB3 SER 82 - HB2 LYS+ 111 28.08 +/- 0.70 0.000% * 0.0833% (0.08 0.02 0.02) = 0.000% HB THR 39 - HB2 LYS+ 111 26.24 +/- 0.50 0.000% * 0.0464% (0.04 0.02 0.02) = 0.000% QB SER 13 - HB2 LYS+ 111 28.67 +/- 1.28 0.000% * 0.0515% (0.05 0.02 0.02) = 0.000% HA GLN 30 - HB2 LYS+ 111 29.59 +/- 0.58 0.000% * 0.0319% (0.03 0.02 0.02) = 0.000% HB3 SER 37 - HB2 LYS+ 111 30.05 +/- 0.53 0.000% * 0.0276% (0.03 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 2459 (6.74, 0.00, 23.44 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 1.27, residual support = 6.57: HZ2 TRP 27 - QD1 LEU 31 2.67 +/- 0.15 100.000% *100.0000% (0.73 1.27 6.57) = 100.000% kept Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 2460 (7.60, 0.00, 23.44 ppm): 4 chemical-shift based assignments, quality = 0.546, support = 0.75, residual support = 1.49: HZ2 TRP 87 - QD1 LEU 31 3.37 +/- 0.34 98.589% * 92.0994% (0.55 0.75 1.49) = 99.942% kept HD21 ASN 28 - QD1 LEU 31 7.14 +/- 0.31 1.398% * 3.7566% (0.84 0.02 11.05) = 0.058% HN LEU 63 - QD1 LEU 31 15.96 +/- 0.41 0.010% * 2.4560% (0.55 0.02 0.02) = 0.000% HN ILE 56 - QD1 LEU 31 18.72 +/- 0.36 0.004% * 1.6880% (0.38 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 2461 (7.82, 0.00, 23.44 ppm): 2 chemical-shift based assignments, quality = 0.921, support = 0.02, residual support = 0.02: HN ALA 88 - QD1 LEU 31 9.19 +/- 0.41 99.126% * 79.6571% (0.92 0.02 0.02) = 99.775% kept HN PHE 55 - QD1 LEU 31 20.36 +/- 0.36 0.874% * 20.3429% (0.24 0.02 0.02) = 0.225% Distance limit 4.51 A violated in 20 structures by 4.68 A, eliminated. Peak unassigned. Peak 2462 (7.86, 0.79, 27.16 ppm): 4 chemical-shift based assignments, quality = 0.405, support = 6.69, residual support = 191.6: HN LEU 31 - HG LEU 31 2.41 +/- 0.15 99.991% * 99.0507% (0.40 6.69 191.64) = 100.000% kept HN LYS+ 38 - HG LEU 31 11.55 +/- 0.27 0.009% * 0.1666% (0.23 0.02 0.02) = 0.000% HN ASP- 62 - HG LEU 31 19.61 +/- 0.46 0.000% * 0.3475% (0.47 0.02 0.02) = 0.000% HN ARG+ 54 - HG LEU 31 24.30 +/- 0.45 0.000% * 0.4352% (0.59 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2463 (7.88, 1.12, 40.94 ppm): 3 chemical-shift based assignments, quality = 0.992, support = 0.0199, residual support = 0.0199: HN LYS+ 38 - HB3 LEU 31 9.62 +/- 0.27 98.806% * 59.3533% (1.00 0.02 0.02) = 99.734% kept HN ARG+ 54 - HB3 LEU 31 26.23 +/- 0.37 0.244% * 32.5738% (0.55 0.02 0.02) = 0.135% HN ASP- 62 - HB3 LEU 31 20.94 +/- 0.45 0.950% * 8.0729% (0.14 0.02 0.02) = 0.130% Distance limit 3.72 A violated in 20 structures by 5.90 A, eliminated. Peak unassigned. Peak 2464 (8.07, 1.12, 40.94 ppm): 4 chemical-shift based assignments, quality = 0.546, support = 5.94, residual support = 45.1: HN GLN 32 - HB3 LEU 31 3.95 +/- 0.08 88.994% * 99.1745% (0.55 5.95 45.16) = 99.949% kept HN ALA 34 - HB3 LEU 31 5.61 +/- 0.10 10.949% * 0.4074% (0.67 0.02 3.41) = 0.051% HN LEU 80 - HB3 LEU 31 13.58 +/- 0.56 0.056% * 0.2973% (0.49 0.02 0.02) = 0.000% HN CYS 53 - HB3 LEU 31 25.03 +/- 0.59 0.001% * 0.1209% (0.20 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.07 A, kept. Peak 2465 (4.14, 1.33, 40.94 ppm): 6 chemical-shift based assignments, quality = 0.486, support = 2.36, residual support = 11.0: HA ASN 28 - HB2 LEU 31 3.44 +/- 0.33 96.410% * 93.7537% (0.49 2.37 11.05) = 99.943% kept HA1 GLY 101 - HB2 LEU 31 9.11 +/- 2.42 2.395% * 1.5964% (0.98 0.02 0.02) = 0.042% HA ALA 34 - HB2 LEU 31 8.16 +/- 0.13 0.619% * 1.2747% (0.78 0.02 3.41) = 0.009% HA THR 26 - HB2 LEU 31 8.12 +/- 0.36 0.574% * 0.8894% (0.55 0.02 0.02) = 0.006% HA LEU 115 - HB2 LEU 31 21.21 +/- 0.29 0.002% * 0.8894% (0.55 0.02 0.02) = 0.000% HA GLU- 114 - HB2 LEU 31 25.27 +/- 0.36 0.001% * 1.5964% (0.98 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 2467 (7.88, 1.33, 40.94 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 0.0199, residual support = 0.0199: HN LYS+ 38 - HB2 LEU 31 10.43 +/- 0.24 98.304% * 59.3533% (1.00 0.02 0.02) = 99.610% kept HN ARG+ 54 - HB2 LEU 31 26.48 +/- 0.42 0.373% * 32.5738% (0.55 0.02 0.02) = 0.207% HN ASP- 62 - HB2 LEU 31 21.46 +/- 0.41 1.322% * 8.0729% (0.14 0.02 0.02) = 0.182% Distance limit 3.44 A violated in 20 structures by 6.99 A, eliminated. Peak unassigned. Peak 2468 (8.07, 1.33, 40.94 ppm): 4 chemical-shift based assignments, quality = 0.546, support = 5.95, residual support = 45.2: HN GLN 32 - HB2 LEU 31 3.00 +/- 0.10 98.055% * 99.1745% (0.55 5.95 45.16) = 99.992% kept HN ALA 34 - HB2 LEU 31 5.78 +/- 0.10 1.927% * 0.4074% (0.67 0.02 3.41) = 0.008% HN LEU 80 - HB2 LEU 31 12.91 +/- 0.62 0.017% * 0.2973% (0.49 0.02 0.02) = 0.000% HN CYS 53 - HB2 LEU 31 25.27 +/- 0.58 0.000% * 0.1209% (0.20 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 2469 (7.88, 3.61, 58.19 ppm): 3 chemical-shift based assignments, quality = 0.994, support = 0.02, residual support = 0.02: HN LYS+ 38 - HA LEU 31 8.15 +/- 0.26 99.358% * 59.3533% (1.00 0.02 0.02) = 99.871% kept HN ASP- 62 - HA LEU 31 19.54 +/- 0.41 0.541% * 8.0729% (0.14 0.02 0.02) = 0.074% HN ARG+ 54 - HA LEU 31 25.83 +/- 0.38 0.101% * 32.5738% (0.55 0.02 0.02) = 0.055% Distance limit 3.65 A violated in 20 structures by 4.50 A, eliminated. Peak unassigned. Peak 2470 (8.07, 3.61, 58.19 ppm): 4 chemical-shift based assignments, quality = 0.571, support = 4.96, residual support = 36.6: O HN GLN 32 - HA LEU 31 3.55 +/- 0.02 47.987% * 80.4112% (0.55 5.95 45.16) = 79.402% kept HN ALA 34 - HA LEU 31 3.50 +/- 0.09 51.999% * 19.2497% (0.67 1.17 3.41) = 20.598% kept HN LEU 80 - HA LEU 31 13.97 +/- 0.50 0.013% * 0.2410% (0.49 0.02 0.02) = 0.000% HN CYS 53 - HA LEU 31 24.87 +/- 0.56 0.000% * 0.0980% (0.20 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 2471 (0.60, 3.61, 58.19 ppm): 6 chemical-shift based assignments, quality = 0.403, support = 0.0199, residual support = 0.731: QD1 LEU 73 - HA LEU 31 4.91 +/- 0.39 80.877% * 5.8625% (0.20 0.02 1.29) = 56.121% kept QG1 VAL 83 - HA LEU 31 6.70 +/- 0.23 13.707% * 17.9678% (0.61 0.02 0.02) = 29.152% kept QD2 LEU 80 - HA LEU 31 8.28 +/- 0.55 4.019% * 21.5114% (0.73 0.02 0.02) = 10.232% kept QD1 LEU 104 - HA LEU 31 10.00 +/- 0.46 1.226% * 29.0373% (0.98 0.02 0.02) = 4.214% kept QD2 LEU 115 - HA LEU 31 15.29 +/- 0.74 0.099% * 19.7585% (0.67 0.02 0.02) = 0.231% QD1 LEU 63 - HA LEU 31 15.96 +/- 0.72 0.072% * 5.8625% (0.20 0.02 0.02) = 0.050% Distance limit 4.04 A violated in 18 structures by 0.69 A, eliminated. Peak unassigned. Peak 2472 (7.73, 0.08, 20.84 ppm): 6 chemical-shift based assignments, quality = 0.264, support = 0.785, residual support = 1.5: HD1 TRP 87 - QG2 VAL 83 3.78 +/- 0.27 88.183% * 25.0222% (0.24 0.81 1.47) = 91.114% kept HE3 TRP 87 - QG2 VAL 83 5.63 +/- 0.42 9.669% * 11.8795% (0.16 0.55 1.47) = 4.743% kept HN TRP 27 - QG2 VAL 83 7.52 +/- 0.45 1.683% * 59.1998% (1.00 0.45 2.10) = 4.113% kept HN ALA 91 - QG2 VAL 83 9.55 +/- 0.54 0.346% * 1.7439% (0.67 0.02 0.02) = 0.025% HN ALA 61 - QG2 VAL 83 13.28 +/- 0.60 0.050% * 1.4278% (0.55 0.02 0.02) = 0.003% HN THR 39 - QG2 VAL 83 12.75 +/- 0.56 0.069% * 0.7269% (0.28 0.02 0.02) = 0.002% Distance limit 3.50 A violated in 5 structures by 0.22 A, kept. Peak 2473 (6.72, 0.08, 20.84 ppm): 1 chemical-shift based assignment, quality = 0.783, support = 0.02, residual support = 0.02: HZ PHE 72 - QG2 VAL 83 12.92 +/- 0.32 100.000% *100.0000% (0.78 0.02 0.02) = 100.000% kept Distance limit 3.35 A violated in 20 structures by 9.57 A, eliminated. Peak unassigned. Peak 2474 (7.17, 0.15, 20.83 ppm): 4 chemical-shift based assignments, quality = 0.223, support = 0.0196, residual support = 0.0196: QD PHE 59 - QG2 VAL 42 5.90 +/- 0.38 82.835% * 9.9652% (0.12 0.02 0.02) = 61.147% kept HE21 GLN 30 - QG2 VAL 42 8.03 +/- 0.58 14.868% * 33.5858% (0.40 0.02 0.02) = 36.990% kept HD1 TRP 27 - QG2 VAL 42 10.83 +/- 0.26 2.235% * 9.9652% (0.12 0.02 0.02) = 1.650% HH2 TRP 49 - QG2 VAL 42 19.67 +/- 1.07 0.062% * 46.4837% (0.56 0.02 0.02) = 0.213% Distance limit 3.56 A violated in 20 structures by 2.18 A, eliminated. Peak unassigned. Peak 2475 (0.98, 0.15, 20.83 ppm): 6 chemical-shift based assignments, quality = 0.593, support = 0.334, residual support = 1.32: QD2 LEU 40 - QG2 VAL 42 2.75 +/- 0.79 92.774% * 83.4779% (0.59 0.34 1.32) = 99.661% kept QD1 LEU 67 - QG2 VAL 42 5.47 +/- 1.09 4.078% * 5.0529% (0.60 0.02 0.02) = 0.265% HG3 LYS+ 74 - QG2 VAL 42 9.90 +/- 0.87 0.387% * 4.4815% (0.54 0.02 0.02) = 0.022% QG2 ILE 103 - QG2 VAL 42 8.05 +/- 0.41 0.305% * 4.9777% (0.59 0.02 0.02) = 0.020% QD2 LEU 71 - QG2 VAL 42 7.04 +/- 0.70 1.372% * 1.0050% (0.12 0.02 0.02) = 0.018% T HB VAL 75 - QG2 VAL 42 7.98 +/- 0.81 1.085% * 1.0050% (0.12 0.02 0.02) = 0.014% Distance limit 3.25 A violated in 2 structures by 0.16 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2476 (6.75, 0.07, 21.81 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 2.84, residual support = 6.57: T HZ2 TRP 27 - QD2 LEU 31 3.09 +/- 0.14 100.000% *100.0000% (0.98 2.84 6.57) = 100.000% kept Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2477 (6.64, 0.07, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.783, support = 2.92, residual support = 44.2: HE22 GLN 30 - QD2 LEU 31 3.62 +/- 0.67 99.946% * 99.5003% (0.78 2.92 44.19) = 100.000% kept HD22 ASN 69 - QD2 LEU 31 13.76 +/- 0.78 0.047% * 0.3272% (0.38 0.02 0.02) = 0.000% HN TRP 49 - QD2 LEU 31 18.84 +/- 0.54 0.007% * 0.1725% (0.20 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 2478 (4.68, 0.06, 21.48 ppm): 6 chemical-shift based assignments, quality = 0.209, support = 3.0, residual support = 59.0: O T HA VAL 43 - QG2 VAL 43 1.97 +/- 0.04 99.885% * 96.5802% (0.21 3.00 59.02) = 100.000% kept T HA VAL 43 - QD2 LEU 31 6.21 +/- 0.20 0.105% * 0.1980% (0.06 0.02 0.02) = 0.000% HA HIS 22 - QG2 VAL 43 11.04 +/- 0.22 0.003% * 1.2966% (0.42 0.02 0.02) = 0.000% HA HIS 22 - QD2 LEU 31 10.16 +/- 0.29 0.005% * 0.3988% (0.13 0.02 0.02) = 0.000% HA ASN 69 - QG2 VAL 43 15.45 +/- 0.24 0.000% * 1.1674% (0.38 0.02 0.02) = 0.000% HA ASN 69 - QD2 LEU 31 13.47 +/- 0.44 0.001% * 0.3590% (0.12 0.02 0.02) = 0.000% Distance limit 3.63 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 = 0.205, support = 2.27, residual support = 6.72: HZ3 TRP 27 - QG2 VAL 43 3.06 +/- 0.13 88.284% * 83.3778% (0.21 2.29 6.73) = 97.423% kept T HZ3 TRP 27 - QD2 LEU 31 4.30 +/- 0.06 11.716% * 16.6222% (0.06 1.49 6.57) = 2.577% kept Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 2480 (8.05, 2.39, 33.78 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 4.17, residual support = 40.1: HN GLN 32 - QG GLN 32 3.50 +/- 0.54 99.984% * 99.4726% (0.84 4.17 40.13) = 100.000% kept HN SER 85 - QG GLN 32 15.24 +/- 1.18 0.016% * 0.5274% (0.92 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 2481 (8.05, 2.11, 27.95 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 4.13, residual support = 40.1: O HN GLN 32 - QB GLN 32 2.18 +/- 0.09 99.999% * 99.4673% (0.84 4.13 40.13) = 100.000% kept HN SER 85 - QB GLN 32 14.64 +/- 0.51 0.001% * 0.5327% (0.92 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2484 (8.32, 4.00, 59.42 ppm): 15 chemical-shift based assignments, quality = 0.237, support = 5.29, residual support = 27.3: O HN GLN 30 - HA GLU- 29 3.53 +/- 0.03 96.260% * 94.3226% (0.24 5.29 27.30) = 99.983% kept HN GLN 30 - HA GLN 32 6.69 +/- 0.05 2.102% * 0.3927% (0.26 0.02 2.37) = 0.009% HN GLN 30 - HA LYS+ 33 7.22 +/- 0.19 1.336% * 0.4618% (0.31 0.02 0.17) = 0.007% HN LYS+ 99 - HA GLN 32 10.55 +/- 0.50 0.143% * 0.3152% (0.21 0.02 0.02) = 0.000% HN LYS+ 99 - HA LYS+ 33 12.55 +/- 0.33 0.049% * 0.3706% (0.25 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLN 32 14.84 +/- 1.02 0.019% * 0.3927% (0.26 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 32 14.43 +/- 0.36 0.021% * 0.3152% (0.21 0.02 0.02) = 0.000% HN ASP- 86 - HA GLU- 29 14.38 +/- 0.45 0.022% * 0.2862% (0.19 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLU- 29 14.58 +/- 0.47 0.020% * 0.2862% (0.19 0.02 0.02) = 0.000% HE1 HIS 122 - HA LYS+ 33 15.99 +/- 1.09 0.012% * 0.4618% (0.31 0.02 0.02) = 0.000% HN GLU- 14 - HA LYS+ 33 20.39 +/- 1.67 0.003% * 0.6359% (0.42 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLU- 29 18.26 +/- 0.82 0.005% * 0.3567% (0.24 0.02 0.02) = 0.000% HN ASP- 86 - HA LYS+ 33 18.33 +/- 0.41 0.005% * 0.3706% (0.25 0.02 0.02) = 0.000% HN GLU- 14 - HA GLU- 29 22.52 +/- 1.74 0.002% * 0.4912% (0.33 0.02 0.02) = 0.000% HN GLU- 14 - HA GLN 32 23.75 +/- 1.61 0.001% * 0.5408% (0.36 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.12 A, kept. Peak 2485 (8.04, 4.00, 59.42 ppm): 9 chemical-shift based assignments, quality = 0.119, support = 3.45, residual support = 35.2: O HN GLN 32 - HA GLN 32 2.83 +/- 0.01 75.373% * 36.5794% (0.12 3.64 40.13) = 86.488% kept HN GLN 32 - HA GLU- 29 3.48 +/- 0.13 22.254% * 14.3860% (0.11 1.58 0.95) = 10.043% kept HN GLN 32 - HA LYS+ 33 5.04 +/- 0.05 2.366% * 46.7338% (0.14 3.96 10.06) = 3.469% kept HN SER 85 - HA GLU- 29 15.40 +/- 0.41 0.003% * 0.5478% (0.33 0.02 0.02) = 0.000% HN SER 85 - HA GLN 32 16.21 +/- 0.34 0.002% * 0.6031% (0.36 0.02 0.02) = 0.000% HN SER 85 - HA LYS+ 33 19.85 +/- 0.36 0.001% * 0.7091% (0.42 0.02 0.02) = 0.000% HN THR 94 - HA GLN 32 22.06 +/- 0.35 0.000% * 0.1429% (0.09 0.02 0.02) = 0.000% HN THR 94 - HA GLU- 29 22.24 +/- 0.42 0.000% * 0.1298% (0.08 0.02 0.02) = 0.000% HN THR 94 - HA LYS+ 33 24.37 +/- 0.33 0.000% * 0.1680% (0.10 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 2486 (7.94, 4.01, 59.34 ppm): 6 chemical-shift based assignments, quality = 0.43, support = 5.12, residual support = 139.8: O HN LYS+ 33 - HA LYS+ 33 2.85 +/- 0.01 94.425% * 98.8181% (0.43 5.12 139.81) = 99.994% kept HN LYS+ 33 - HA GLU- 29 4.65 +/- 0.32 5.543% * 0.1031% (0.11 0.02 0.02) = 0.006% HN CYS 21 - HA LYS+ 33 13.64 +/- 0.29 0.008% * 0.7036% (0.78 0.02 0.02) = 0.000% HN CYS 21 - HA GLU- 29 11.38 +/- 0.27 0.024% * 0.1879% (0.21 0.02 0.02) = 0.000% HN ILE 119 - HA LYS+ 33 22.45 +/- 0.33 0.000% * 0.1478% (0.16 0.02 0.02) = 0.000% HN ILE 119 - HA GLU- 29 24.33 +/- 0.29 0.000% * 0.0395% (0.04 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2487 (7.29, 1.86, 32.27 ppm): 3 chemical-shift based assignments, quality = 0.846, support = 0.0195, residual support = 0.0195: QD PHE 60 - QB LYS+ 33 13.60 +/- 0.47 67.951% * 42.7086% (0.84 0.02 0.02) = 72.369% kept HN LYS+ 81 - QB LYS+ 33 16.69 +/- 0.61 20.719% * 48.8816% (0.96 0.02 0.02) = 25.255% kept HN LYS+ 66 - QB LYS+ 33 18.36 +/- 0.80 11.330% * 8.4098% (0.16 0.02 0.02) = 2.376% Distance limit 3.92 A violated in 20 structures by 9.09 A, eliminated. Peak unassigned. Peak 2488 (7.95, 1.86, 32.27 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 4.92, residual support = 139.8: O HN LYS+ 33 - QB LYS+ 33 2.36 +/- 0.31 99.980% * 99.8778% (0.92 4.92 139.81) = 100.000% kept HN CYS 21 - QB LYS+ 33 10.16 +/- 0.28 0.020% * 0.1222% (0.28 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 2489 (8.07, 1.86, 32.27 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 5.58, residual support = 39.5: HN ALA 34 - QB LYS+ 33 2.71 +/- 0.18 93.571% * 99.4169% (0.84 5.58 39.52) = 99.989% kept HN GLN 32 - QB LYS+ 33 4.45 +/- 0.35 6.426% * 0.1601% (0.38 0.02 10.06) = 0.011% HN LEU 80 - QB LYS+ 33 15.80 +/- 0.43 0.003% * 0.2845% (0.67 0.02 0.02) = 0.000% HN CYS 53 - QB LYS+ 33 25.90 +/- 0.53 0.000% * 0.1385% (0.32 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 2490 (8.63, 1.86, 32.27 ppm): 3 chemical-shift based assignments, quality = 0.472, support = 0.02, residual support = 0.02: HN SER 82 - QB LYS+ 33 15.74 +/- 0.68 36.366% * 42.3957% (0.61 0.02 0.02) = 53.764% kept HN ILE 103 - QB LYS+ 33 14.50 +/- 0.47 58.872% * 19.4344% (0.28 0.02 0.02) = 39.898% kept HN GLN 90 - QB LYS+ 33 22.10 +/- 0.79 4.761% * 38.1699% (0.55 0.02 0.02) = 6.337% kept Distance limit 4.11 A violated in 20 structures by 9.14 A, eliminated. Peak unassigned. Peak 2491 (4.02, 1.55, 25.23 ppm): 15 chemical-shift based assignments, quality = 0.235, support = 5.62, residual support = 139.3: O HA LYS+ 33 - HG2 LYS+ 33 3.79 +/- 0.26 73.657% * 94.0815% (0.24 5.64 139.81) = 99.644% kept HB2 SER 37 - HG2 LYS+ 33 5.09 +/- 1.18 26.059% * 0.9433% (0.67 0.02 0.02) = 0.353% HA VAL 70 - HG2 LYS+ 33 11.07 +/- 1.65 0.164% * 0.9433% (0.67 0.02 0.02) = 0.002% HA GLN 116 - HG2 LYS+ 106 13.49 +/- 0.83 0.042% * 0.4088% (0.29 0.02 0.02) = 0.000% HA1 GLY 16 - HG2 LYS+ 33 12.99 +/- 1.38 0.052% * 0.2799% (0.20 0.02 0.02) = 0.000% HA VAL 70 - HG2 LYS+ 106 19.01 +/- 0.66 0.005% * 0.4088% (0.29 0.02 0.02) = 0.000% HA GLN 116 - HG2 LYS+ 33 22.74 +/- 1.26 0.002% * 0.9433% (0.67 0.02 0.02) = 0.000% HB2 SER 37 - HG2 LYS+ 106 21.79 +/- 0.91 0.002% * 0.4088% (0.29 0.02 0.02) = 0.000% HA GLN 116 - QG LYS+ 81 21.43 +/- 0.81 0.002% * 0.3606% (0.25 0.02 0.02) = 0.000% HB2 SER 37 - QG LYS+ 81 21.70 +/- 0.58 0.002% * 0.3606% (0.25 0.02 0.02) = 0.000% HA VAL 70 - QG LYS+ 81 22.02 +/- 0.38 0.002% * 0.3606% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - QG LYS+ 81 19.86 +/- 0.42 0.004% * 0.1275% (0.09 0.02 0.02) = 0.000% HA1 GLY 16 - QG LYS+ 81 20.97 +/- 0.42 0.003% * 0.1070% (0.08 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 LYS+ 106 22.31 +/- 0.60 0.002% * 0.1445% (0.10 0.02 0.02) = 0.000% HA1 GLY 16 - HG2 LYS+ 106 21.65 +/- 0.62 0.002% * 0.1213% (0.09 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 2492 (0.79, 1.27, 17.92 ppm): 4 chemical-shift based assignments, quality = 0.956, support = 3.88, residual support = 85.9: T QD1 ILE 56 - QG2 ILE 56 3.00 +/- 0.21 99.961% * 99.2153% (0.96 3.88 85.88) = 100.000% kept QD2 LEU 73 - QG2 ILE 56 12.00 +/- 0.80 0.029% * 0.3241% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 121 - QG2 ILE 56 14.85 +/- 0.53 0.008% * 0.2601% (0.49 0.02 0.02) = 0.000% HG LEU 31 - QG2 ILE 56 17.63 +/- 0.59 0.003% * 0.2005% (0.38 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 2 structures by 0.12 A, kept. Peak 2493 (4.17, 1.27, 17.92 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 0.02, residual support = 0.02: T HA CYS 53 - QG2 ILE 56 3.05 +/- 0.45 99.989% * 43.5670% (0.98 0.02 0.02) = 99.993% kept HA ILE 19 - QG2 ILE 56 15.19 +/- 0.68 0.009% * 29.6452% (0.67 0.02 0.02) = 0.006% HA GLU- 25 - QG2 ILE 56 20.97 +/- 0.50 0.001% * 14.4299% (0.32 0.02 0.02) = 0.000% HA THR 26 - QG2 ILE 56 20.99 +/- 0.49 0.001% * 12.3580% (0.28 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 3 structures by 0.09 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2494 (4.45, 1.27, 17.92 ppm): 4 chemical-shift based assignments, quality = 0.476, support = 1.38, residual support = 6.27: HA ALA 110 - QG2 ILE 56 2.54 +/- 0.60 97.416% * 8.4322% (0.38 0.75 5.03) = 78.030% kept HA PHE 55 - QG2 ILE 56 5.20 +/- 0.31 2.545% * 90.8773% (0.84 3.63 10.70) = 21.969% kept HA VAL 42 - QG2 ILE 56 11.51 +/- 0.60 0.027% * 0.3634% (0.61 0.02 0.02) = 0.001% HA GLN 90 - QG2 ILE 56 13.13 +/- 0.60 0.012% * 0.3272% (0.55 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2495 (6.89, 1.27, 17.92 ppm): 1 chemical-shift based assignment, quality = 0.487, support = 0.02, residual support = 0.02: HN LYS+ 65 - QG2 ILE 56 12.85 +/- 0.38 100.000% *100.0000% (0.49 0.02 0.02) = 100.000% kept Distance limit 3.15 A violated in 20 structures by 9.69 A, eliminated. Peak unassigned. Peak 2496 (7.40, 1.27, 17.92 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 4.09, residual support = 14.1: HN ALA 57 - QG2 ILE 56 3.51 +/- 0.23 99.676% * 99.0782% (0.84 4.09 14.13) = 99.999% kept HE21 GLN 116 - QG2 ILE 56 9.80 +/- 0.75 0.248% * 0.4207% (0.73 0.02 0.02) = 0.001% HN ALA 120 - QG2 ILE 56 12.23 +/- 0.47 0.060% * 0.1147% (0.20 0.02 0.02) = 0.000% HE21 GLN 90 - QG2 ILE 56 15.54 +/- 1.32 0.016% * 0.3864% (0.67 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.02 A, kept. Peak 2497 (7.60, 1.27, 17.92 ppm): 4 chemical-shift based assignments, quality = 0.375, support = 5.06, residual support = 85.9: HN ILE 56 - QG2 ILE 56 2.88 +/- 0.16 99.931% * 98.0108% (0.38 5.06 85.88) = 100.000% kept HN LEU 63 - QG2 ILE 56 10.06 +/- 0.32 0.061% * 0.5636% (0.55 0.02 0.02) = 0.000% HZ2 TRP 87 - QG2 ILE 56 14.42 +/- 0.53 0.007% * 0.5636% (0.55 0.02 0.02) = 0.000% HD21 ASN 28 - QG2 ILE 56 21.26 +/- 0.59 0.001% * 0.8620% (0.84 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.01 A, kept. Peak 2498 (3.86, 1.28, 18.57 ppm): 7 chemical-shift based assignments, quality = 0.613, support = 3.8, residual support = 9.62: T HB THR 39 - QB ALA 34 1.88 +/- 0.05 99.215% * 97.7781% (0.61 3.80 9.62) = 99.998% kept HB3 SER 37 - QB ALA 34 5.09 +/- 0.38 0.279% * 0.3586% (0.43 0.02 0.02) = 0.001% HA GLN 30 - QB ALA 34 4.59 +/- 0.34 0.505% * 0.1300% (0.15 0.02 0.43) = 0.001% HB3 SER 82 - QB ALA 34 12.30 +/- 0.59 0.001% * 0.6437% (0.77 0.02 0.02) = 0.000% QB SER 13 - QB ALA 34 16.07 +/- 1.18 0.000% * 0.5485% (0.65 0.02 0.02) = 0.000% HA ILE 89 - QB ALA 34 16.55 +/- 0.23 0.000% * 0.3586% (0.43 0.02 0.02) = 0.000% HD3 PRO 52 - QB ALA 34 23.85 +/- 0.60 0.000% * 0.1826% (0.22 0.02 0.02) = 0.000% Distance limit 3.82 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 = 0.381, support = 0.75, residual support = 3.41: HA LEU 31 - QB ALA 34 2.70 +/- 0.12 100.000% *100.0000% (0.38 0.75 3.41) = 100.000% kept Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 2500 (0.77, 1.28, 18.57 ppm): 5 chemical-shift based assignments, quality = 0.522, support = 2.31, residual support = 6.28: T QG1 VAL 41 - QB ALA 34 2.20 +/- 0.13 98.104% * 97.4046% (0.52 2.31 6.28) = 99.984% kept QD2 LEU 73 - QB ALA 34 4.68 +/- 0.45 1.321% * 0.7668% (0.47 0.02 0.02) = 0.011% HG LEU 31 - QB ALA 34 5.49 +/- 0.19 0.436% * 1.0560% (0.65 0.02 3.41) = 0.005% QG1 VAL 43 - QB ALA 34 6.79 +/- 0.87 0.138% * 0.4745% (0.29 0.02 0.02) = 0.001% T QD1 ILE 56 - QB ALA 34 16.22 +/- 0.47 0.001% * 0.2980% (0.18 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 2501 (8.38, 1.28, 18.57 ppm): 2 chemical-shift based assignments, quality = 0.336, support = 3.26, residual support = 18.3: HN ASN 35 - QB ALA 34 2.93 +/- 0.04 99.998% * 98.5998% (0.34 3.26 18.28) = 100.000% kept HN ALA 12 - QB ALA 34 18.88 +/- 2.15 0.002% * 1.4002% (0.78 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 2502 (8.09, 1.28, 18.57 ppm): 3 chemical-shift based assignments, quality = 0.294, support = 3.68, residual support = 21.6: O HN ALA 34 - QB ALA 34 2.05 +/- 0.07 99.999% * 97.9709% (0.29 3.68 21.58) = 100.000% kept HN LEU 80 - QB ALA 34 13.67 +/- 0.34 0.001% * 0.7756% (0.43 0.02 0.02) = 0.000% HN CYS 53 - QB ALA 34 21.41 +/- 0.45 0.000% * 1.2535% (0.69 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 2503 (8.08, 4.13, 54.46 ppm): 6 chemical-shift based assignments, quality = 0.723, support = 3.48, residual support = 21.6: O HN ALA 34 - HA ALA 34 2.75 +/- 0.01 99.997% * 98.6061% (0.72 3.48 21.58) = 100.000% kept HN LEU 80 - HA ALA 34 18.49 +/- 0.37 0.001% * 0.6105% (0.78 0.02 0.02) = 0.000% HN ALA 34 - HA ALA 124 17.38 +/- 0.92 0.002% * 0.0797% (0.10 0.02 0.02) = 0.000% HN CYS 53 - HA ALA 34 27.71 +/- 0.52 0.000% * 0.5415% (0.69 0.02 0.02) = 0.000% HN LEU 80 - HA ALA 124 27.60 +/- 0.72 0.000% * 0.0860% (0.11 0.02 0.02) = 0.000% HN CYS 53 - HA ALA 124 28.84 +/- 0.84 0.000% * 0.0762% (0.10 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 2504 (3.87, 4.13, 54.46 ppm): 12 chemical-shift based assignments, quality = 0.748, support = 1.5, residual support = 9.62: HB THR 39 - HA ALA 34 1.96 +/- 0.04 96.614% * 93.9267% (0.75 1.50 9.62) = 99.951% kept HB3 SER 37 - HA ALA 34 3.69 +/- 0.48 3.383% * 1.3035% (0.78 0.02 0.02) = 0.049% QB SER 13 - HA ALA 34 18.59 +/- 1.46 0.000% * 1.2093% (0.72 0.02 0.02) = 0.000% HB3 SER 82 - HA ALA 34 16.85 +/- 0.70 0.000% * 0.6376% (0.38 0.02 0.02) = 0.000% HB THR 39 - HA ALA 124 13.89 +/- 0.88 0.001% * 0.1763% (0.11 0.02 0.02) = 0.000% HB3 SER 37 - HA ALA 124 14.77 +/- 0.94 0.001% * 0.1835% (0.11 0.02 0.02) = 0.000% HB THR 118 - HA ALA 34 19.26 +/- 0.33 0.000% * 0.7154% (0.43 0.02 0.02) = 0.000% HB THR 118 - HA ALA 124 14.14 +/- 0.51 0.001% * 0.1007% (0.06 0.02 0.02) = 0.000% HA ILE 89 - HA ALA 34 22.33 +/- 0.27 0.000% * 1.3035% (0.78 0.02 0.02) = 0.000% QB SER 13 - HA ALA 124 20.72 +/- 1.90 0.000% * 0.1703% (0.10 0.02 0.02) = 0.000% HA ILE 89 - HA ALA 124 27.55 +/- 0.75 0.000% * 0.1835% (0.11 0.02 0.02) = 0.000% HB3 SER 82 - HA ALA 124 28.00 +/- 1.00 0.000% * 0.0898% (0.05 0.02 0.02) = 0.000% Distance limit 3.65 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 = 0.783, support = 4.02, residual support = 48.4: O T HA ASN 35 - HB2 ASN 35 2.75 +/- 0.06 99.662% * 97.6138% (0.78 4.02 48.37) = 99.999% kept HA LYS+ 99 - HB2 ASN 35 7.62 +/- 0.47 0.237% * 0.3385% (0.55 0.02 0.02) = 0.001% HA LEU 40 - HB2 ASN 35 9.04 +/- 0.51 0.083% * 0.2327% (0.38 0.02 0.02) = 0.000% HA LEU 123 - HB2 ASN 35 17.46 +/- 0.69 0.002% * 0.5926% (0.96 0.02 0.02) = 0.000% T HA ASN 35 - HB2 ASN 28 13.48 +/- 0.21 0.007% * 0.0554% (0.09 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 ASN 28 15.10 +/- 0.47 0.004% * 0.0386% (0.06 0.02 0.02) = 0.000% HA LEU 40 - HB2 ASN 28 15.69 +/- 0.32 0.003% * 0.0266% (0.04 0.02 0.02) = 0.000% HA GLU- 15 - HB2 ASN 35 20.15 +/- 0.90 0.001% * 0.1020% (0.16 0.02 0.02) = 0.000% HA ILE 56 - HB2 ASN 35 27.33 +/- 0.52 0.000% * 0.5178% (0.84 0.02 0.02) = 0.000% HA PRO 58 - HB2 ASN 35 24.85 +/- 0.57 0.000% * 0.1227% (0.20 0.02 0.02) = 0.000% HA SER 13 - HB2 ASN 35 25.16 +/- 1.39 0.000% * 0.1020% (0.16 0.02 0.02) = 0.000% HA LEU 123 - HB2 ASN 28 23.88 +/- 0.66 0.000% * 0.0676% (0.11 0.02 0.02) = 0.000% HA ILE 56 - HB2 ASN 28 26.30 +/- 0.41 0.000% * 0.0591% (0.10 0.02 0.02) = 0.000% HA GLU- 15 - HB2 ASN 28 20.34 +/- 0.70 0.001% * 0.0116% (0.02 0.02 0.02) = 0.000% HA ASP- 113 - HB2 ASN 35 28.82 +/- 0.42 0.000% * 0.0839% (0.14 0.02 0.02) = 0.000% HA PRO 58 - HB2 ASN 28 23.33 +/- 0.45 0.000% * 0.0140% (0.02 0.02 0.02) = 0.000% HA SER 13 - HB2 ASN 28 25.17 +/- 1.60 0.000% * 0.0116% (0.02 0.02 0.02) = 0.000% HA ASP- 113 - HB2 ASN 28 31.17 +/- 0.35 0.000% * 0.0096% (0.02 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 2506 (8.35, 2.95, 38.12 ppm): 6 chemical-shift based assignments, quality = 0.278, support = 5.66, residual support = 48.4: O HN ASN 35 - HB2 ASN 35 2.27 +/- 0.36 99.934% * 99.2907% (0.28 5.66 48.37) = 100.000% kept HN LYS+ 99 - HB2 ASN 35 8.74 +/- 0.45 0.047% * 0.3509% (0.28 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ASN 35 13.08 +/- 1.18 0.005% * 0.2498% (0.20 0.02 0.02) = 0.000% HN ASN 35 - HB2 ASN 28 11.15 +/- 0.17 0.013% * 0.0400% (0.03 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 ASN 28 15.78 +/- 0.52 0.002% * 0.0400% (0.03 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ASN 28 19.09 +/- 0.69 0.001% * 0.0285% (0.02 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 2508 (7.37, 2.95, 38.12 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.5, residual support = 48.4: O HD21 ASN 35 - HB2 ASN 35 2.28 +/- 0.31 99.951% * 99.3837% (1.00 3.50 48.37) = 100.000% kept HD2 HIS 22 - HB2 ASN 28 8.90 +/- 0.12 0.041% * 0.0354% (0.06 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 ASN 35 15.28 +/- 0.50 0.002% * 0.3104% (0.55 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 ASN 28 11.77 +/- 0.77 0.006% * 0.0649% (0.11 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 ASN 35 30.56 +/- 0.67 0.000% * 0.1845% (0.32 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 ASN 28 24.98 +/- 0.78 0.000% * 0.0211% (0.04 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2509 (3.98, 2.95, 38.12 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 1.34, residual support = 3.56: HA GLN 32 - HB2 ASN 35 2.87 +/- 0.35 99.376% * 95.1383% (0.98 1.34 3.56) = 100.000% kept HA GLN 32 - HB2 ASN 28 8.76 +/- 0.16 0.162% * 0.1623% (0.11 0.02 0.02) = 0.000% HB2 SER 82 - HB2 ASN 28 7.67 +/- 0.64 0.451% * 0.0272% (0.02 0.02 0.02) = 0.000% HA ALA 88 - HB2 ASN 35 19.98 +/- 0.72 0.001% * 1.3867% (0.96 0.02 0.02) = 0.000% HB2 SER 82 - HB2 ASN 35 15.69 +/- 1.35 0.005% * 0.2386% (0.16 0.02 0.02) = 0.000% HA ALA 88 - HB2 ASN 28 16.75 +/- 0.63 0.003% * 0.1583% (0.11 0.02 0.02) = 0.000% HA SER 48 - HB2 ASN 35 27.57 +/- 1.17 0.000% * 0.9675% (0.67 0.02 0.02) = 0.000% T HA LYS+ 65 - HB2 ASN 35 22.78 +/- 0.56 0.000% * 0.2386% (0.16 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 ASN 35 30.61 +/- 0.90 0.000% * 1.3867% (0.96 0.02 0.02) = 0.000% HA SER 48 - HB2 ASN 28 21.03 +/- 1.07 0.001% * 0.1104% (0.08 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 ASN 28 26.34 +/- 0.84 0.000% * 0.1583% (0.11 0.02 0.02) = 0.000% T HA LYS+ 65 - HB2 ASN 28 23.72 +/- 0.47 0.000% * 0.0272% (0.02 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2510 (2.15, 2.86, 38.12 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 4.93, residual support = 41.4: QB GLU- 36 - HB3 ASN 35 3.72 +/- 0.15 99.679% * 98.9432% (0.98 4.93 41.36) = 99.999% kept HB3 GLU- 29 - HB3 ASN 35 11.12 +/- 0.59 0.173% * 0.3418% (0.84 0.02 0.02) = 0.001% HG3 GLU- 29 - HB3 ASN 35 11.24 +/- 0.46 0.143% * 0.1138% (0.28 0.02 0.02) = 0.000% HB3 GLU- 79 - HB3 ASN 35 20.67 +/- 0.85 0.004% * 0.3778% (0.92 0.02 0.02) = 0.000% HB2 GLN 90 - HB3 ASN 35 25.93 +/- 1.04 0.001% * 0.2235% (0.55 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 2511 (2.15, 2.95, 38.12 ppm): 10 chemical-shift based assignments, quality = 0.871, support = 5.12, residual support = 39.3: QB GLU- 36 - HB2 ASN 35 4.72 +/- 0.33 31.616% * 92.1407% (0.98 5.27 41.36) = 87.645% kept HB3 GLU- 29 - HB2 ASN 28 4.25 +/- 0.41 60.123% * 6.8274% (0.10 4.02 24.33) = 12.350% kept HG3 GLU- 29 - HB2 ASN 28 5.93 +/- 0.30 7.471% * 0.0113% (0.03 0.02 24.33) = 0.003% HB3 GLU- 29 - HB2 ASN 35 10.58 +/- 0.29 0.225% * 0.2978% (0.84 0.02 0.02) = 0.002% HG3 GLU- 29 - HB2 ASN 35 11.02 +/- 0.39 0.180% * 0.0991% (0.28 0.02 0.02) = 0.001% HB3 GLU- 79 - HB2 ASN 28 10.57 +/- 0.88 0.278% * 0.0376% (0.11 0.02 0.02) = 0.000% QB GLU- 36 - HB2 ASN 28 12.24 +/- 0.25 0.093% * 0.0399% (0.11 0.02 0.02) = 0.000% HB3 GLU- 79 - HB2 ASN 35 19.46 +/- 1.05 0.006% * 0.3292% (0.92 0.02 0.02) = 0.000% HB2 GLN 90 - HB2 ASN 35 24.58 +/- 1.04 0.001% * 0.1947% (0.55 0.02 0.02) = 0.000% HB2 GLN 90 - HB2 ASN 28 19.61 +/- 1.43 0.006% * 0.0222% (0.06 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 2512 (4.00, 2.86, 38.12 ppm): 9 chemical-shift based assignments, quality = 0.444, support = 1.52, residual support = 3.22: HA GLN 32 - HB3 ASN 35 3.48 +/- 0.38 87.225% * 17.3868% (0.20 1.49 3.56) = 61.341% kept HA LYS+ 33 - HB3 ASN 35 4.92 +/- 0.21 12.358% * 77.3065% (0.84 1.57 2.67) = 38.640% kept HA GLU- 29 - HB3 ASN 35 8.70 +/- 0.41 0.378% * 1.1552% (0.98 0.02 0.02) = 0.018% HA VAL 70 - HB3 ASN 35 13.88 +/- 0.77 0.025% * 0.4423% (0.38 0.02 0.02) = 0.000% HB2 SER 82 - HB3 ASN 35 16.84 +/- 1.41 0.008% * 1.1727% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HB3 ASN 35 19.50 +/- 0.71 0.003% * 1.1727% (1.00 0.02 0.02) = 0.000% HA ALA 88 - HB3 ASN 35 21.24 +/- 0.60 0.002% * 0.2778% (0.24 0.02 0.02) = 0.000% HA GLN 116 - HB3 ASN 35 23.95 +/- 0.61 0.001% * 0.4423% (0.38 0.02 0.02) = 0.000% HA SER 48 - HB3 ASN 35 28.95 +/- 0.80 0.000% * 0.6436% (0.55 0.02 0.02) = 0.000% Distance limit 3.78 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 = 0.783, support = 3.92, residual support = 48.4: O HA ASN 35 - HB3 ASN 35 3.00 +/- 0.03 99.716% * 97.8473% (0.78 3.92 48.37) = 99.999% kept HA LYS+ 99 - HB3 ASN 35 8.57 +/- 0.53 0.200% * 0.3483% (0.55 0.02 0.02) = 0.001% HA LEU 40 - HB3 ASN 35 9.89 +/- 0.35 0.080% * 0.2394% (0.38 0.02 0.02) = 0.000% HA LEU 123 - HB3 ASN 35 18.05 +/- 0.69 0.002% * 0.6098% (0.96 0.02 0.02) = 0.000% HA GLU- 15 - HB3 ASN 35 20.64 +/- 1.06 0.001% * 0.1049% (0.16 0.02 0.02) = 0.000% HA ILE 56 - HB3 ASN 35 28.61 +/- 0.82 0.000% * 0.5328% (0.84 0.02 0.02) = 0.000% HA SER 13 - HB3 ASN 35 25.45 +/- 1.50 0.000% * 0.1049% (0.16 0.02 0.02) = 0.000% HA PRO 58 - HB3 ASN 35 26.04 +/- 0.55 0.000% * 0.1262% (0.20 0.02 0.02) = 0.000% HA ASP- 113 - HB3 ASN 35 29.90 +/- 0.58 0.000% * 0.0863% (0.14 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 2514 (7.37, 2.86, 38.12 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.26, residual support = 48.4: O HD21 ASN 35 - HB3 ASN 35 2.93 +/- 0.32 99.995% * 99.4690% (1.00 3.26 48.37) = 100.000% kept HD2 HIS 22 - HB3 ASN 35 16.02 +/- 0.49 0.005% * 0.3330% (0.55 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 ASN 35 31.97 +/- 0.84 0.000% * 0.1980% (0.32 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 2515 (7.76, 2.86, 38.12 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.71, residual support = 41.4: HN GLU- 36 - HB3 ASN 35 2.68 +/- 0.10 99.474% * 99.1401% (0.92 5.71 41.36) = 99.998% kept HN THR 39 - HB3 ASN 35 6.54 +/- 0.09 0.476% * 0.2945% (0.78 0.02 0.02) = 0.001% HN LYS+ 102 - HB3 ASN 35 10.09 +/- 1.22 0.049% * 0.2510% (0.67 0.02 0.02) = 0.000% HD1 TRP 87 - HB3 ASN 35 17.66 +/- 0.52 0.001% * 0.3143% (0.84 0.02 0.02) = 0.000% Distance limit 3.73 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 = 0.923, support = 5.59, residual support = 48.4: O HN ASN 35 - HB3 ASN 35 2.83 +/- 0.28 100.000% * 99.7191% (0.92 5.59 48.37) = 100.000% kept HN ALA 12 - HB3 ASN 35 27.07 +/- 2.75 0.000% * 0.2809% (0.73 0.02 0.02) = 0.000% Distance limit 3.30 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 = 0.98, support = 3.26, residual support = 48.4: O HD22 ASN 35 - HB3 ASN 35 3.83 +/- 0.15 100.000% *100.0000% (0.98 3.26 48.37) = 100.000% kept Distance limit 4.32 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 = 0.835, support = 5.84, residual support = 41.4: HN GLU- 36 - HB2 ASN 35 3.35 +/- 0.22 97.165% * 99.2771% (0.84 5.84 41.36) = 99.996% kept HN THR 39 - HB2 ASN 35 6.35 +/- 0.13 2.284% * 0.0959% (0.24 0.02 0.02) = 0.002% HN LYS+ 102 - HB2 ASN 35 9.21 +/- 1.42 0.467% * 0.4050% (1.00 0.02 0.02) = 0.002% HN GLU- 36 - HB2 ASN 28 12.60 +/- 0.19 0.036% * 0.0388% (0.10 0.02 0.02) = 0.000% HD1 TRP 87 - HB2 ASN 35 16.26 +/- 0.53 0.008% * 0.1132% (0.28 0.02 0.02) = 0.000% HN LYS+ 102 - HB2 ASN 28 16.80 +/- 1.35 0.008% * 0.0462% (0.11 0.02 0.02) = 0.000% HD1 TRP 87 - HB2 ASN 28 14.44 +/- 0.54 0.017% * 0.0129% (0.03 0.02 0.02) = 0.000% HN THR 39 - HB2 ASN 28 14.56 +/- 0.26 0.016% * 0.0109% (0.03 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 2519 (4.09, 2.15, 30.04 ppm): 6 chemical-shift based assignments, quality = 0.667, support = 4.83, residual support = 68.8: O T HA GLU- 36 - QB GLU- 36 2.30 +/- 0.18 99.996% * 99.3322% (0.67 4.83 68.76) = 100.000% kept T HA GLU- 36 - HB3 GLU- 29 13.26 +/- 0.37 0.003% * 0.1067% (0.17 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 GLU- 29 16.13 +/- 0.41 0.001% * 0.0779% (0.13 0.02 0.02) = 0.000% HA LYS+ 81 - QB GLU- 36 21.26 +/- 0.39 0.000% * 0.3002% (0.49 0.02 0.02) = 0.000% HA LYS+ 66 - QB GLU- 36 22.38 +/- 0.62 0.000% * 0.1454% (0.24 0.02 0.02) = 0.000% HA LYS+ 66 - HB3 GLU- 29 25.42 +/- 0.73 0.000% * 0.0377% (0.06 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 2520 (7.93, 2.15, 30.04 ppm): 8 chemical-shift based assignments, quality = 0.164, support = 3.7, residual support = 11.2: HN SER 37 - QB GLU- 36 3.31 +/- 0.21 99.752% * 92.1478% (0.16 3.70 11.22) = 99.998% kept HN CYS 21 - HB3 GLU- 29 9.74 +/- 0.31 0.168% * 0.7252% (0.24 0.02 0.02) = 0.001% HN CYS 21 - QB GLU- 36 15.34 +/- 0.30 0.010% * 2.7962% (0.92 0.02 0.02) = 0.000% HN SER 37 - HB3 GLU- 29 11.49 +/- 0.44 0.063% * 0.1292% (0.04 0.02 0.02) = 0.000% HN ILE 119 - QB GLU- 36 21.42 +/- 0.38 0.001% * 2.1996% (0.73 0.02 0.02) = 0.000% HN ILE 89 - QB GLU- 36 21.44 +/- 0.39 0.001% * 1.1368% (0.38 0.02 0.02) = 0.000% HN ILE 89 - HB3 GLU- 29 19.28 +/- 0.40 0.003% * 0.2948% (0.10 0.02 0.02) = 0.000% HN ILE 119 - HB3 GLU- 29 24.70 +/- 0.33 0.001% * 0.5704% (0.19 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 2521 (7.77, 2.15, 30.04 ppm): 4 chemical-shift based assignments, quality = 0.43, support = 7.0, residual support = 68.8: O HN GLU- 36 - QB GLU- 36 2.19 +/- 0.09 99.988% * 99.3223% (0.43 7.00 68.76) = 100.000% kept HN LYS+ 102 - QB GLU- 36 12.47 +/- 1.15 0.004% * 0.4797% (0.73 0.02 0.02) = 0.000% HN GLU- 36 - HB3 GLU- 29 10.69 +/- 0.38 0.008% * 0.0736% (0.11 0.02 0.02) = 0.000% HN LYS+ 102 - HB3 GLU- 29 17.73 +/- 1.53 0.000% * 0.1244% (0.19 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 2522 (7.78, 2.46, 36.40 ppm): 2 chemical-shift based assignments, quality = 0.231, support = 0.02, residual support = 0.02: HN LYS+ 102 - HG2 GLU- 36 14.04 +/- 1.42 83.144% * 30.4703% (0.16 0.02 0.02) = 68.371% kept HN ASP- 105 - HG2 GLU- 36 18.60 +/- 0.40 16.856% * 69.5297% (0.38 0.02 0.02) = 31.629% kept Distance limit 4.61 A violated in 20 structures by 8.99 A, eliminated. Peak unassigned. Peak 2523 (7.77, 2.31, 36.40 ppm): 2 chemical-shift based assignments, quality = 0.43, support = 4.46, residual support = 68.8: HN GLU- 36 - HG3 GLU- 36 3.90 +/- 0.10 99.962% * 99.2476% (0.43 4.46 68.76) = 100.000% kept HN LYS+ 102 - HG3 GLU- 36 15.00 +/- 1.33 0.038% * 0.7524% (0.73 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 2524 (7.78, 4.10, 58.69 ppm): 2 chemical-shift based assignments, quality = 0.215, support = 0.02, residual support = 0.02: HN LYS+ 102 - HA GLU- 36 12.47 +/- 1.19 87.961% * 30.4703% (0.16 0.02 0.02) = 76.202% kept HN ASP- 105 - HA GLU- 36 17.62 +/- 0.35 12.039% * 69.5297% (0.38 0.02 0.02) = 23.798% kept Distance limit 3.77 A violated in 20 structures by 8.42 A, eliminated. Peak unassigned. Peak 2525 (7.91, 4.03, 64.19 ppm): 4 chemical-shift based assignments, quality = 0.956, support = 2.74, residual support = 24.2: O HN SER 37 - HB2 SER 37 2.41 +/- 0.31 99.997% * 98.6116% (0.96 2.74 24.16) = 100.000% kept HN CYS 21 - HB2 SER 37 14.12 +/- 0.55 0.003% * 0.1020% (0.14 0.02 0.02) = 0.000% HN ILE 119 - HB2 SER 37 20.14 +/- 0.76 0.000% * 0.5474% (0.73 0.02 0.02) = 0.000% HN ILE 89 - HB2 SER 37 23.55 +/- 0.67 0.000% * 0.7389% (0.98 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 2526 (8.29, 3.88, 64.19 ppm): 6 chemical-shift based assignments, quality = 0.413, support = 0.0192, residual support = 0.0192: HN GLU- 29 - HB3 SER 37 13.00 +/- 0.85 23.981% * 38.1770% (0.64 0.02 0.02) = 51.796% kept HN GLN 30 - HB3 SER 37 10.86 +/- 0.80 70.660% * 11.1032% (0.19 0.02 0.02) = 44.387% kept HN GLU- 29 - QB SER 13 21.48 +/- 2.01 1.501% * 21.2259% (0.35 0.02 0.02) = 1.803% HN ASP- 86 - HB3 SER 37 21.28 +/- 0.73 1.283% * 14.9877% (0.25 0.02 0.02) = 1.088% HN GLN 30 - QB SER 13 19.94 +/- 1.87 2.359% * 6.1732% (0.10 0.02 0.02) = 0.824% HN ASP- 86 - QB SER 13 29.14 +/- 1.85 0.216% * 8.3330% (0.14 0.02 0.02) = 0.102% Distance limit 4.12 A violated in 20 structures by 6.22 A, eliminated. Peak unassigned. Peak 2527 (7.88, 3.78, 58.04 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 6.08, residual support = 206.1: O HN LYS+ 38 - HA LYS+ 38 2.22 +/- 0.01 100.000% * 99.9221% (0.84 6.08 206.09) = 100.000% kept HN ARG+ 54 - HA LYS+ 38 30.43 +/- 0.36 0.000% * 0.0779% (0.20 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 2528 (7.75, 3.78, 58.04 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 5.73, residual support = 22.0: O HN THR 39 - HA LYS+ 38 2.98 +/- 0.05 96.696% * 99.0186% (0.84 5.73 22.04) = 99.988% kept HN GLU- 36 - HA LYS+ 38 5.29 +/- 0.13 3.143% * 0.3652% (0.88 0.02 0.24) = 0.012% HN LYS+ 102 - HA LYS+ 38 9.57 +/- 1.48 0.160% * 0.2510% (0.61 0.02 0.02) = 0.000% HD1 TRP 87 - HA LYS+ 38 18.55 +/- 0.45 0.002% * 0.3652% (0.88 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2529 (7.91, 2.18, 29.57 ppm): 3 chemical-shift based assignments, quality = 0.994, support = 0.02, residual support = 4.35: HN SER 37 - HB2 LYS+ 38 5.87 +/- 0.49 99.817% * 39.4117% (1.00 0.02 4.35) = 99.880% kept HN ILE 119 - HB2 LYS+ 38 17.83 +/- 0.80 0.158% * 24.0243% (0.61 0.02 0.02) = 0.096% HN ILE 89 - HB2 LYS+ 38 24.07 +/- 0.90 0.025% * 36.5640% (0.92 0.02 0.02) = 0.023% Distance limit 4.00 A violated in 20 structures by 1.87 A, eliminated. Peak unassigned. Peak 2530 (7.77, 2.18, 29.57 ppm): 4 chemical-shift based assignments, quality = 0.29, support = 0.02, residual support = 17.4: HN THR 39 - HB2 LYS+ 38 4.41 +/- 0.15 94.482% * 8.0447% (0.16 0.02 22.04) = 78.925% kept HN GLU- 36 - HB2 LYS+ 38 7.24 +/- 0.36 4.865% * 35.5169% (0.73 0.02 0.24) = 17.942% kept HN LYS+ 102 - HB2 LYS+ 38 11.32 +/- 1.74 0.643% * 46.7590% (0.96 0.02 0.02) = 3.123% kept HD1 TRP 87 - HB2 LYS+ 38 20.65 +/- 0.78 0.010% * 9.6795% (0.20 0.02 0.02) = 0.010% Distance limit 3.57 A violated in 20 structures by 0.79 A, eliminated. Peak unassigned. Peak 2531 (7.89, 1.32, 25.69 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 5.52, residual support = 206.1: HN LYS+ 38 - HG2 LYS+ 38 3.05 +/- 0.16 98.745% * 99.9039% (0.61 5.52 206.09) = 99.999% kept HN LYS+ 38 - HG2 LYS+ 99 6.58 +/- 0.61 1.255% * 0.0961% (0.16 0.02 0.02) = 0.001% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 2532 (7.89, 1.26, 25.69 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 5.21, residual support = 206.1: HN LYS+ 38 - HG3 LYS+ 38 3.24 +/- 0.15 100.000% *100.0000% (0.61 5.21 206.09) = 100.000% kept Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 2533 (7.75, 4.27, 62.55 ppm): 8 chemical-shift based assignments, quality = 0.921, support = 3.32, residual support = 28.4: O HN THR 39 - HA THR 39 2.85 +/- 0.01 97.181% * 88.9455% (0.92 3.33 28.52) = 99.736% kept HN LYS+ 102 - HA ILE 103 5.33 +/- 0.26 2.417% * 9.4244% (0.11 3.02 15.76) = 0.263% HN GLU- 36 - HA THR 39 7.79 +/- 0.14 0.236% * 0.4533% (0.78 0.02 0.02) = 0.001% HD1 TRP 87 - HA ILE 103 8.88 +/- 0.63 0.119% * 0.1226% (0.21 0.02 3.90) = 0.000% HN LYS+ 102 - HA THR 39 11.97 +/- 1.51 0.026% * 0.2819% (0.49 0.02 0.02) = 0.000% HN THR 39 - HA ILE 103 12.78 +/- 0.46 0.012% * 0.1184% (0.20 0.02 0.02) = 0.000% HD1 TRP 87 - HA THR 39 18.25 +/- 0.28 0.001% * 0.5536% (0.96 0.02 0.02) = 0.000% HN GLU- 36 - HA ILE 103 14.51 +/- 0.35 0.006% * 0.1004% (0.17 0.02 0.02) = 0.000% Distance limit 3.63 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 = 0.278, support = 4.14, residual support = 16.2: O HN LEU 40 - HA THR 39 2.27 +/- 0.01 99.805% * 99.2107% (0.28 4.14 16.25) = 100.000% kept HN GLY 101 - HA ILE 103 6.85 +/- 0.66 0.165% * 0.1239% (0.07 0.02 0.02) = 0.000% HN GLY 101 - HA THR 39 9.37 +/- 0.81 0.024% * 0.5594% (0.32 0.02 0.02) = 0.000% HN LEU 40 - HA ILE 103 11.46 +/- 0.37 0.006% * 0.1061% (0.06 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 2535 (7.75, 3.86, 70.88 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 3.04, residual support = 28.5: O HN THR 39 - HB THR 39 2.73 +/- 0.09 99.361% * 98.4366% (0.92 3.04 28.52) = 99.996% kept HN GLU- 36 - HB THR 39 6.39 +/- 0.14 0.611% * 0.5499% (0.78 0.02 0.02) = 0.003% HN LYS+ 102 - HB THR 39 11.77 +/- 1.64 0.026% * 0.3419% (0.49 0.02 0.02) = 0.000% HD1 TRP 87 - HB THR 39 16.68 +/- 0.26 0.002% * 0.6716% (0.96 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2536 (8.88, 3.86, 70.88 ppm): 1 chemical-shift based assignment, quality = 0.956, support = 3.89, residual support = 16.2: HN LEU 40 - HB THR 39 3.75 +/- 0.06 100.000% *100.0000% (0.96 3.89 16.25) = 100.000% kept Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 2539 (8.16, 1.26, 21.81 ppm): 12 chemical-shift based assignments, quality = 0.312, support = 0.02, residual support = 0.02: HN LEU 71 - QG2 THR 39 2.33 +/- 0.42 99.990% * 10.5639% (0.31 0.02 0.02) = 99.993% kept HN GLN 116 - QG2 THR 39 16.23 +/- 0.35 0.001% * 16.4027% (0.48 0.02 0.02) = 0.002% HN THR 118 - QG2 THR 39 14.95 +/- 0.32 0.002% * 6.8377% (0.20 0.02 0.02) = 0.001% HN GLU- 114 - QB ALA 91 16.80 +/- 1.89 0.001% * 11.1021% (0.33 0.02 0.02) = 0.001% HN GLU- 114 - QG2 THR 39 19.38 +/- 0.26 0.000% * 23.5105% (0.69 0.02 0.02) = 0.001% HN GLN 116 - QB ALA 91 17.39 +/- 1.39 0.001% * 7.7457% (0.23 0.02 0.02) = 0.001% HN LEU 71 - QG2 THR 23 15.00 +/- 0.36 0.002% * 2.8790% (0.09 0.02 0.02) = 0.001% HN THR 118 - QB ALA 91 17.53 +/- 1.87 0.001% * 3.2289% (0.10 0.02 0.02) = 0.000% HN GLN 116 - QG2 THR 23 19.47 +/- 0.52 0.000% * 4.4703% (0.13 0.02 0.02) = 0.000% HN GLU- 114 - QG2 THR 23 21.47 +/- 0.49 0.000% * 6.4074% (0.19 0.02 0.02) = 0.000% HN LEU 71 - QB ALA 91 22.26 +/- 0.39 0.000% * 4.9885% (0.15 0.02 0.02) = 0.000% HN THR 118 - QG2 THR 23 19.72 +/- 0.51 0.000% * 1.8635% (0.06 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 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 = 0.397, support = 3.72, residual support = 16.2: HN LEU 40 - QG2 THR 39 2.45 +/- 0.19 99.998% * 99.6012% (0.40 3.72 16.25) = 100.000% kept HN LEU 40 - QG2 THR 23 15.52 +/- 0.35 0.002% * 0.1459% (0.11 0.02 0.02) = 0.000% HN LEU 40 - QB ALA 91 21.45 +/- 0.54 0.000% * 0.2529% (0.19 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 2541 (7.74, 1.25, 21.56 ppm): 10 chemical-shift based assignments, quality = 0.322, support = 3.61, residual support = 17.1: O HN ALA 91 - QB ALA 91 2.42 +/- 0.18 91.092% * 52.5895% (0.32 3.62 16.16) = 92.392% kept HN THR 39 - QG2 THR 39 3.60 +/- 0.04 8.844% * 44.5987% (0.29 3.48 28.52) = 7.607% kept HD1 TRP 87 - QB ALA 91 8.78 +/- 0.70 0.040% * 0.4889% (0.55 0.02 0.02) = 0.000% HN TRP 27 - QG2 THR 39 10.50 +/- 0.46 0.016% * 0.3531% (0.39 0.02 0.02) = 0.000% HN TRP 27 - QB ALA 91 17.15 +/- 1.42 0.001% * 0.7478% (0.84 0.02 0.02) = 0.000% HD1 TRP 87 - QG2 THR 39 15.01 +/- 0.24 0.002% * 0.2309% (0.26 0.02 0.02) = 0.000% HN ALA 61 - QG2 THR 39 13.06 +/- 0.32 0.004% * 0.0997% (0.11 0.02 0.02) = 0.000% HN ALA 61 - QB ALA 91 16.80 +/- 0.44 0.001% * 0.2111% (0.24 0.02 0.02) = 0.000% HN THR 39 - QB ALA 91 23.07 +/- 0.44 0.000% * 0.5430% (0.61 0.02 0.02) = 0.000% HN ALA 91 - QG2 THR 39 21.29 +/- 0.24 0.000% * 0.1373% (0.15 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 2542 (8.47, 1.25, 21.56 ppm): 8 chemical-shift based assignments, quality = 0.726, support = 3.15, residual support = 12.6: HN MET 92 - QB ALA 91 2.88 +/- 0.81 98.648% * 97.3071% (0.73 3.15 12.61) = 99.990% kept HN THR 46 - QB ALA 91 8.08 +/- 1.18 1.139% * 0.8130% (0.96 0.02 0.02) = 0.010% HN LYS+ 74 - QG2 THR 39 9.55 +/- 0.31 0.182% * 0.2916% (0.34 0.02 0.02) = 0.001% HN LYS+ 74 - QB ALA 91 16.41 +/- 1.16 0.010% * 0.6175% (0.73 0.02 0.02) = 0.000% HN THR 46 - QG2 THR 39 16.77 +/- 0.23 0.006% * 0.3839% (0.45 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 39 17.42 +/- 3.10 0.013% * 0.0947% (0.11 0.02 0.02) = 0.000% HN MET 92 - QG2 THR 39 21.29 +/- 1.59 0.002% * 0.2916% (0.34 0.02 0.02) = 0.000% HN MET 11 - QB ALA 91 32.59 +/- 4.60 0.000% * 0.2005% (0.24 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.12 A, kept. Peak 2543 (4.39, 0.98, 24.07 ppm): 9 chemical-shift based assignments, quality = 0.356, support = 5.65, residual support = 79.4: HA LEU 40 - QD2 LEU 40 2.34 +/- 0.44 85.584% * 54.5670% (0.32 6.04 88.23) = 88.712% kept HA LYS+ 99 - QD2 LEU 40 3.34 +/- 0.46 13.620% * 43.5989% (0.61 2.58 10.37) = 11.280% kept HA LEU 123 - QD2 LEU 40 6.31 +/- 0.74 0.721% * 0.5452% (0.98 0.02 0.02) = 0.007% HA ASN 35 - QD2 LEU 40 8.07 +/- 0.33 0.064% * 0.4646% (0.84 0.02 0.02) = 0.001% HA ILE 56 - QD2 LEU 40 14.60 +/- 0.61 0.002% * 0.4908% (0.88 0.02 0.02) = 0.000% HA PRO 58 - QD2 LEU 40 13.08 +/- 0.40 0.004% * 0.0915% (0.16 0.02 0.02) = 0.000% HA GLU- 15 - QD2 LEU 40 13.31 +/- 0.82 0.003% * 0.0753% (0.14 0.02 0.02) = 0.000% HA ASP- 113 - QD2 LEU 40 14.49 +/- 0.39 0.002% * 0.0915% (0.16 0.02 0.02) = 0.000% HA SER 13 - QD2 LEU 40 18.29 +/- 0.97 0.001% * 0.0753% (0.14 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 2544 (4.40, 0.91, 26.66 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 4.64, residual support = 88.2: HA LEU 40 - QD1 LEU 40 3.88 +/- 0.14 73.518% * 98.6599% (0.98 4.64 88.23) = 99.948% kept HA LEU 123 - QD1 LEU 40 4.72 +/- 0.51 25.926% * 0.1409% (0.32 0.02 0.02) = 0.050% HA GLU- 15 - QD1 LEU 40 11.41 +/- 0.64 0.119% * 0.3397% (0.78 0.02 0.02) = 0.001% HA PRO 58 - QD1 LEU 40 11.77 +/- 0.29 0.096% * 0.3625% (0.84 0.02 0.02) = 0.000% HA ASN 35 - QD1 LEU 40 9.79 +/- 0.28 0.290% * 0.0714% (0.16 0.02 0.02) = 0.000% HA SER 13 - QD1 LEU 40 16.38 +/- 1.00 0.014% * 0.3397% (0.78 0.02 0.02) = 0.000% HA ILE 56 - QD1 LEU 40 13.80 +/- 0.52 0.037% * 0.0859% (0.20 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.01 A, kept. Peak 2545 (2.77, 0.91, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.43, support = 0.02, residual support = 0.02: HB3 HIS 122 - QD1 LEU 40 2.47 +/- 0.54 99.999% * 35.4344% (0.43 0.02 0.02) = 99.997% kept HB3 ASP- 78 - QD1 LEU 40 18.36 +/- 0.78 0.001% * 64.5656% (0.78 0.02 0.02) = 0.003% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2546 (7.18, 0.91, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.818, support = 0.02, residual support = 0.02: QD PHE 59 - QD1 LEU 40 7.62 +/- 0.31 60.469% * 20.7364% (0.67 0.02 0.02) = 51.262% kept HE21 GLN 30 - QD1 LEU 40 8.39 +/- 0.75 35.909% * 31.0902% (1.00 0.02 0.02) = 45.641% kept HD1 TRP 27 - QD1 LEU 40 12.24 +/- 0.54 3.527% * 20.7364% (0.67 0.02 0.02) = 2.990% kept HH2 TRP 49 - QD1 LEU 40 22.37 +/- 0.81 0.095% * 27.4370% (0.88 0.02 0.02) = 0.107% Distance limit 4.03 A violated in 20 structures by 2.95 A, eliminated. Peak unassigned. Peak 2547 (7.18, 0.98, 24.07 ppm): 4 chemical-shift based assignments, quality = 0.865, support = 0.02, residual support = 0.02: HE21 GLN 30 - QD2 LEU 40 8.24 +/- 0.82 49.788% * 31.0902% (1.00 0.02 0.02) = 59.767% kept QD PHE 59 - QD2 LEU 40 8.47 +/- 0.26 41.832% * 20.7364% (0.67 0.02 0.02) = 33.493% kept HD1 TRP 27 - QD2 LEU 40 11.07 +/- 0.60 8.261% * 20.7364% (0.67 0.02 0.02) = 6.614% kept HH2 TRP 49 - QD2 LEU 40 22.49 +/- 0.90 0.119% * 27.4370% (0.88 0.02 0.02) = 0.126% Distance limit 3.84 A violated in 20 structures by 3.42 A, eliminated. Peak unassigned. Peak 2548 (9.01, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.487, support = 3.28, residual support = 11.1: HN VAL 41 - QD2 LEU 40 2.28 +/- 0.56 100.000% *100.0000% (0.49 3.28 11.09) = 100.000% kept Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2549 (9.69, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 4.15, residual support = 8.56: HN LEU 98 - QD2 LEU 40 3.38 +/- 0.24 100.000% *100.0000% (0.92 4.15 8.56) = 100.000% kept Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2550 (8.88, 1.48, 42.31 ppm): 1 chemical-shift based assignment, quality = 0.956, support = 4.58, residual support = 88.2: O HN LEU 40 - HB3 LEU 40 2.71 +/- 0.29 100.000% *100.0000% (0.96 4.58 88.23) = 100.000% kept Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 2551 (8.89, 1.94, 42.31 ppm): 1 chemical-shift based assignment, quality = 0.546, support = 4.83, residual support = 88.2: O HN LEU 40 - HB2 LEU 40 2.38 +/- 0.32 100.000% *100.0000% (0.55 4.83 88.23) = 100.000% kept Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 2552 (0.17, 1.94, 42.31 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 3.75, residual support = 26.5: QG2 VAL 70 - HB2 LEU 40 2.21 +/- 0.54 100.000% *100.0000% (0.61 3.75 26.55) = 100.000% kept Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 2553 (0.18, 1.48, 42.31 ppm): 1 chemical-shift based assignment, quality = 0.956, support = 3.75, residual support = 26.5: QG2 VAL 70 - HB3 LEU 40 2.39 +/- 0.67 100.000% *100.0000% (0.96 3.75 26.55) = 100.000% kept Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2554 (4.37, 1.46, 26.98 ppm): 15 chemical-shift based assignments, quality = 0.812, support = 0.0196, residual support = 8.02: HA LYS+ 99 - HG LEU 40 5.05 +/- 0.72 51.348% * 17.4244% (0.96 0.02 10.37) = 77.268% kept HA ILE 56 - HG LEU 115 5.42 +/- 0.80 35.007% * 4.1015% (0.23 0.02 0.02) = 12.400% kept HA LEU 123 - HG LEU 40 6.86 +/- 1.21 9.673% * 9.9530% (0.55 0.02 0.02) = 8.315% kept HA ASP- 113 - HG LEU 115 7.92 +/- 0.49 2.683% * 4.7179% (0.26 0.02 0.02) = 1.093% HA ASN 35 - HG LEU 40 10.04 +/- 0.33 0.616% * 14.2659% (0.78 0.02 0.02) = 0.759% HA LYS+ 99 - HG LEU 73 11.05 +/- 0.40 0.334% * 2.0315% (0.11 0.02 0.02) = 0.059% HA ASP- 113 - HG LEU 40 17.66 +/- 0.60 0.020% * 15.2240% (0.84 0.02 0.02) = 0.027% HA ILE 56 - HG LEU 40 17.93 +/- 0.85 0.019% * 13.2351% (0.73 0.02 0.02) = 0.022% HA ASN 35 - HG LEU 73 12.86 +/- 0.42 0.136% * 1.6632% (0.09 0.02 0.02) = 0.019% HA LEU 123 - HG LEU 115 14.90 +/- 0.86 0.059% * 3.0844% (0.17 0.02 0.02) = 0.016% HA LYS+ 99 - HG LEU 115 16.88 +/- 0.89 0.027% * 5.3998% (0.30 0.02 0.02) = 0.013% HA LEU 123 - HG LEU 73 15.37 +/- 0.91 0.048% * 1.1604% (0.06 0.02 0.02) = 0.005% HA ILE 56 - HG LEU 73 18.13 +/- 1.23 0.018% * 1.5430% (0.08 0.02 0.02) = 0.002% HA ASN 35 - HG LEU 115 22.44 +/- 0.70 0.005% * 4.4210% (0.24 0.02 0.02) = 0.002% HA ASP- 113 - HG LEU 73 22.22 +/- 0.82 0.005% * 1.7749% (0.10 0.02 0.02) = 0.001% Distance limit 4.36 A violated in 0 structures by 0.03 A, kept. Peak 2556 (0.18, 1.46, 26.98 ppm): 3 chemical-shift based assignments, quality = 0.956, support = 3.34, residual support = 26.5: T QG2 VAL 70 - HG LEU 40 3.25 +/- 0.42 99.013% * 99.7453% (0.96 3.34 26.55) = 99.999% kept T QG2 VAL 70 - HG LEU 73 7.55 +/- 0.69 0.944% * 0.0696% (0.11 0.02 0.02) = 0.001% T QG2 VAL 70 - HG LEU 115 12.41 +/- 0.81 0.043% * 0.1851% (0.30 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 2557 (0.17, 0.91, 26.66 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 3.24, residual support = 26.5: QG2 VAL 70 - QD1 LEU 40 1.76 +/- 0.12 100.000% *100.0000% (0.61 3.24 26.55) = 100.000% kept Distance limit 3.09 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 = 0.236, support = 3.72, residual support = 26.5: QG2 VAL 70 - QD2 LEU 40 3.52 +/- 0.11 100.000% *100.0000% (0.24 3.72 26.55) = 100.000% kept Distance limit 3.42 A violated in 0 structures by 0.11 A, kept. Peak 2559 (0.66, 0.98, 24.07 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2560 (1.47, 0.98, 24.07 ppm): 6 chemical-shift based assignments, quality = 0.595, support = 4.74, residual support = 88.2: O HB3 LEU 40 - QD2 LEU 40 2.59 +/- 0.37 27.267% * 75.0423% (0.78 5.60 88.23) = 54.029% kept O T HG LEU 40 - QD2 LEU 40 2.12 +/- 0.02 72.660% * 23.9602% (0.38 3.73 88.23) = 45.970% kept HG LEU 67 - QD2 LEU 40 7.96 +/- 1.37 0.045% * 0.1871% (0.55 0.02 0.02) = 0.000% QB ALA 120 - QD2 LEU 40 8.26 +/- 0.43 0.021% * 0.3409% (1.00 0.02 0.02) = 0.000% T HG LEU 115 - QD2 LEU 40 10.97 +/- 0.70 0.004% * 0.3409% (1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD2 LEU 40 11.28 +/- 0.50 0.003% * 0.1286% (0.38 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 2561 (1.75, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.325, support = 0.02, residual support = 0.02: HB ILE 89 - QD2 LEU 40 13.85 +/- 0.50 100.000% *100.0000% (0.32 0.02 0.02) = 100.000% kept Distance limit 3.24 A violated in 20 structures by 10.61 A, eliminated. Peak unassigned. Peak 2562 (3.47, 0.98, 24.07 ppm): 2 chemical-shift based assignments, quality = 0.27, support = 0.02, residual support = 0.02: HA LYS+ 112 - QD2 LEU 40 13.16 +/- 0.29 79.577% * 54.1157% (0.28 0.02 0.02) = 82.128% kept HB2 HIS 22 - QD2 LEU 40 16.59 +/- 0.73 20.423% * 45.8843% (0.24 0.02 0.02) = 17.872% kept Distance limit 3.79 A violated in 20 structures by 8.88 A, eliminated. Peak unassigned. Peak 2563 (3.02, 0.98, 24.07 ppm): 3 chemical-shift based assignments, quality = 0.43, support = 4.42, residual support = 10.4: QE LYS+ 99 - QD2 LEU 40 2.30 +/- 0.57 99.886% * 98.1050% (0.43 4.42 10.37) = 99.999% kept QE LYS+ 102 - QD2 LEU 40 8.97 +/- 0.55 0.069% * 1.0325% (1.00 0.02 0.02) = 0.001% QE LYS+ 38 - QD2 LEU 40 9.41 +/- 0.36 0.046% * 0.8624% (0.84 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 2564 (2.37, 0.98, 24.07 ppm): 4 chemical-shift based assignments, quality = 0.667, support = 1.09, residual support = 1.3: HB3 PHE 97 - QD2 LEU 40 3.28 +/- 0.55 98.511% * 94.2164% (0.67 1.09 1.30) = 99.960% kept HB2 GLU- 100 - QD2 LEU 40 7.26 +/- 0.42 1.396% * 2.5331% (0.98 0.02 0.02) = 0.038% HB2 GLN 116 - QD2 LEU 40 11.82 +/- 0.59 0.079% * 2.2806% (0.88 0.02 0.02) = 0.002% QG GLU- 79 - QD2 LEU 40 15.26 +/- 0.59 0.014% * 0.9699% (0.38 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 2565 (1.95, 0.91, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.667, support = 3.44, residual support = 88.2: O T HB2 LEU 40 - QD1 LEU 40 2.51 +/- 0.37 99.912% * 98.7680% (0.67 3.44 88.23) = 100.000% kept HB VAL 18 - QD1 LEU 40 10.19 +/- 1.35 0.042% * 0.3703% (0.43 0.02 0.02) = 0.000% HB3 MET 96 - QD1 LEU 40 9.65 +/- 0.28 0.045% * 0.1418% (0.16 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD1 LEU 40 19.04 +/- 0.39 0.001% * 0.7199% (0.84 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2566 (1.96, 0.98, 24.07 ppm): 5 chemical-shift based assignments, quality = 0.794, support = 0.0198, residual support = 0.0198: T HB2 LEU 67 - QD2 LEU 40 8.52 +/- 0.38 71.061% * 26.0984% (0.78 0.02 0.02) = 75.942% kept HB VAL 18 - QD2 LEU 40 11.72 +/- 1.46 13.907% * 33.3438% (1.00 0.02 0.02) = 18.988% kept HB2 LEU 115 - QD2 LEU 40 11.45 +/- 0.76 12.674% * 7.8607% (0.24 0.02 0.02) = 4.080% kept HG3 PRO 58 - QD2 LEU 40 15.59 +/- 0.34 1.915% * 6.5987% (0.20 0.02 0.02) = 0.517% HB3 ARG+ 54 - QD2 LEU 40 19.93 +/- 0.48 0.443% * 26.0984% (0.78 0.02 0.02) = 0.473% Distance limit 3.46 A violated in 20 structures by 4.60 A, eliminated. Peak unassigned. Peak 2567 (1.47, 0.91, 26.66 ppm): 6 chemical-shift based assignments, quality = 0.604, support = 4.34, residual support = 88.2: O T HB3 LEU 40 - QD1 LEU 40 2.41 +/- 0.33 34.874% * 69.5021% (0.78 4.57 88.23) = 56.110% kept O HG LEU 40 - QD1 LEU 40 2.12 +/- 0.02 64.553% * 29.3676% (0.38 4.03 88.23) = 43.887% kept T HG LEU 67 - QD1 LEU 40 5.63 +/- 1.36 0.524% * 0.2120% (0.55 0.02 0.02) = 0.003% QB ALA 120 - QD1 LEU 40 7.31 +/- 0.37 0.039% * 0.3863% (1.00 0.02 0.02) = 0.000% HG LEU 115 - QD1 LEU 40 10.49 +/- 0.75 0.005% * 0.3863% (1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD1 LEU 40 10.47 +/- 0.62 0.005% * 0.1457% (0.38 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 2568 (0.91, 1.94, 42.31 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 88.2: O T QD1 LEU 40 - HB2 LEU 40 2.51 +/- 0.37 99.854% * 99.5465% (1.00 3.44 88.23) = 99.999% kept QD2 LEU 67 - HB2 LEU 40 7.85 +/- 1.06 0.146% * 0.4535% (0.78 0.02 0.02) = 0.001% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 2569 (0.91, 1.48, 42.31 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.57, residual support = 88.2: O T QD1 LEU 40 - HB3 LEU 40 2.41 +/- 0.33 99.897% * 99.6590% (1.00 4.57 88.23) = 100.000% kept QD2 LEU 67 - HB3 LEU 40 7.92 +/- 1.07 0.103% * 0.3410% (0.78 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 2570 (0.99, 1.46, 26.98 ppm): 15 chemical-shift based assignments, quality = 0.726, support = 3.73, residual support = 88.2: O T QD2 LEU 40 - HG LEU 40 2.12 +/- 0.02 99.224% * 97.5103% (0.73 3.73 88.23) = 99.998% kept T QD1 LEU 67 - HG LEU 40 6.47 +/- 1.16 0.238% * 0.4807% (0.67 0.02 0.02) = 0.001% HB VAL 75 - HG LEU 73 7.07 +/- 2.06 0.434% * 0.0610% (0.08 0.02 0.51) = 0.000% QG2 ILE 103 - HG LEU 40 9.66 +/- 0.57 0.012% * 0.3508% (0.49 0.02 0.02) = 0.000% QD2 LEU 40 - HG LEU 73 8.54 +/- 0.74 0.027% * 0.0610% (0.08 0.02 0.02) = 0.000% HB VAL 75 - HG LEU 40 12.69 +/- 1.36 0.003% * 0.5234% (0.73 0.02 0.02) = 0.000% T QD2 LEU 40 - HG LEU 115 10.97 +/- 0.70 0.006% * 0.1622% (0.23 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG LEU 73 8.27 +/- 0.69 0.033% * 0.0273% (0.04 0.02 18.02) = 0.000% QD1 LEU 67 - HG LEU 73 9.81 +/- 0.89 0.012% * 0.0560% (0.08 0.02 0.02) = 0.000% HB VAL 75 - HG LEU 115 12.71 +/- 1.51 0.003% * 0.1622% (0.23 0.02 0.02) = 0.000% T QD1 LEU 67 - HG LEU 115 12.84 +/- 1.67 0.003% * 0.1490% (0.21 0.02 0.02) = 0.000% QG2 ILE 103 - HG LEU 115 11.77 +/- 0.50 0.003% * 0.1087% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG LEU 40 15.47 +/- 1.18 0.001% * 0.2340% (0.32 0.02 0.02) = 0.000% T HG3 LYS+ 74 - HG LEU 115 14.26 +/- 1.11 0.001% * 0.0725% (0.10 0.02 0.02) = 0.000% QG2 ILE 103 - HG LEU 73 14.04 +/- 0.85 0.001% * 0.0409% (0.06 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 2571 (0.56, 0.76, 22.78 ppm): 8 chemical-shift based assignments, quality = 0.723, support = 3.74, residual support = 61.3: O T QG2 VAL 41 - QG1 VAL 41 2.09 +/- 0.02 88.421% * 94.7287% (0.73 3.76 61.57) = 99.519% kept QD2 LEU 98 - QG1 VAL 41 3.27 +/- 0.63 11.446% * 3.5334% (0.43 0.24 17.15) = 0.481% QD1 LEU 80 - QG1 VAL 41 7.41 +/- 0.58 0.051% * 0.2980% (0.43 0.02 0.02) = 0.000% QD2 LEU 63 - QG2 VAL 18 7.75 +/- 0.44 0.036% * 0.2965% (0.43 0.02 0.02) = 0.000% T QG2 VAL 41 - QG2 VAL 18 9.04 +/- 0.69 0.015% * 0.2751% (0.40 0.02 0.02) = 0.000% QD1 LEU 80 - QG2 VAL 18 8.61 +/- 0.78 0.021% * 0.1627% (0.23 0.02 0.02) = 0.000% QD2 LEU 63 - QG1 VAL 41 10.99 +/- 0.33 0.004% * 0.5429% (0.78 0.02 0.02) = 0.000% QD2 LEU 98 - QG2 VAL 18 10.86 +/- 1.10 0.005% * 0.1627% (0.23 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): 3 chemical-shift based assignments, quality = 0.72, support = 0.02, residual support = 0.02: QG2 THR 77 - QG2 VAL 41 9.02 +/- 0.36 40.688% * 64.3396% (0.88 0.02 0.02) = 75.675% kept QG2 THR 23 - QG2 VAL 41 8.79 +/- 0.57 48.157% * 11.9912% (0.16 0.02 0.02) = 16.693% kept QB ALA 88 - QG2 VAL 41 11.28 +/- 0.35 11.155% * 23.6692% (0.32 0.02 0.02) = 7.632% kept Distance limit 3.41 A violated in 20 structures by 4.33 A, eliminated. Peak unassigned. Peak 2573 (1.42, 0.55, 21.65 ppm): 9 chemical-shift based assignments, quality = 0.755, support = 0.0196, residual support = 0.0196: HG LEU 80 - QG2 VAL 41 7.81 +/- 0.63 38.321% * 16.8604% (0.92 0.02 0.02) = 50.857% kept T HB2 LEU 80 - QG2 VAL 41 8.02 +/- 0.29 31.765% * 11.0781% (0.61 0.02 0.02) = 27.698% kept HB3 LYS+ 74 - QG2 VAL 41 9.36 +/- 0.56 12.892% * 5.9297% (0.32 0.02 0.02) = 6.017% kept QB ALA 61 - QG2 VAL 41 10.76 +/- 0.41 5.461% * 12.1821% (0.67 0.02 0.02) = 5.236% kept HG12 ILE 19 - QG2 VAL 41 11.72 +/- 0.57 3.331% * 18.1736% (1.00 0.02 0.02) = 4.765% kept HB3 LEU 67 - QG2 VAL 41 10.71 +/- 0.56 5.793% * 7.8457% (0.43 0.02 0.02) = 3.578% kept QB ALA 110 - QG2 VAL 41 14.71 +/- 0.56 0.884% * 17.4610% (0.96 0.02 0.02) = 1.215% HD3 LYS+ 121 - QG2 VAL 41 15.21 +/- 0.58 0.751% * 6.8549% (0.38 0.02 0.02) = 0.405% QG LYS+ 66 - QG2 VAL 41 14.85 +/- 0.45 0.802% * 3.6146% (0.20 0.02 0.02) = 0.228% Distance limit 3.34 A violated in 20 structures by 3.30 A, eliminated. Peak unassigned. Peak 2574 (8.98, 0.55, 21.65 ppm): 1 chemical-shift based assignment, quality = 0.236, support = 0.02, residual support = 0.02: HN LYS+ 106 - QG2 VAL 41 10.62 +/- 0.58 100.000% *100.0000% (0.24 0.02 0.02) = 100.000% kept Distance limit 3.20 A violated in 20 structures by 7.42 A, eliminated. Peak unassigned. Peak 2575 (9.01, 1.84, 34.57 ppm): 1 chemical-shift based assignment, quality = 0.185, support = 4.07, residual support = 61.6: O HN VAL 41 - HB VAL 41 3.08 +/- 0.36 100.000% *100.0000% (0.18 4.07 61.57) = 100.000% kept Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 2577 (9.70, 0.76, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.956, support = 2.15, residual support = 17.2: HN LEU 98 - QG1 VAL 41 3.74 +/- 0.25 99.874% * 99.4934% (0.96 2.15 17.15) = 99.999% kept HN LEU 98 - QG2 VAL 18 11.60 +/- 0.61 0.126% * 0.5066% (0.52 0.02 0.02) = 0.001% Distance limit 3.99 A violated in 0 structures by 0.01 A, kept. Peak 2578 (7.28, 1.84, 34.57 ppm): 3 chemical-shift based assignments, quality = 0.387, support = 0.02, residual support = 0.02: QD PHE 60 - HB VAL 41 9.39 +/- 0.35 90.509% * 45.7067% (0.40 0.02 0.02) = 94.489% kept HN LYS+ 81 - HB VAL 41 14.79 +/- 0.51 6.138% * 21.2689% (0.18 0.02 0.02) = 2.982% kept HN LYS+ 66 - HB VAL 41 16.31 +/- 0.39 3.353% * 33.0244% (0.29 0.02 0.02) = 2.529% kept Distance limit 3.92 A violated in 20 structures by 5.32 A, eliminated. Peak unassigned. Peak 2579 (8.94, 4.88, 60.22 ppm): 3 chemical-shift based assignments, quality = 0.956, support = 4.75, residual support = 17.7: O HN VAL 42 - HA VAL 41 2.19 +/- 0.01 99.257% * 99.4389% (0.96 4.75 17.73) = 99.997% kept HN LEU 73 - HA VAL 41 5.06 +/- 0.37 0.728% * 0.4188% (0.96 0.02 0.02) = 0.003% HN ILE 19 - HA VAL 41 9.56 +/- 0.52 0.015% * 0.1422% (0.32 0.02 0.02) = 0.000% Distance limit 3.16 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 = 0.783, support = 4.5, residual support = 28.0: O HN VAL 43 - HA VAL 42 2.20 +/- 0.02 100.000% * 99.9486% (0.78 4.50 27.96) = 100.000% kept HN VAL 43 - HA PHE 55 17.87 +/- 0.49 0.000% * 0.0514% (0.09 0.02 0.02) = 0.000% Distance limit 2.95 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): 2 chemical-shift based assignments, quality = 0.634, support = 0.02, residual support = 0.02: QG2 VAL 83 - QG2 VAL 41 4.78 +/- 0.41 94.822% * 38.8173% (0.61 0.02 0.02) = 92.075% kept QD1 ILE 89 - QG2 VAL 41 7.84 +/- 0.37 5.178% * 61.1827% (0.96 0.02 0.02) = 7.925% kept Distance limit 3.18 A violated in 20 structures by 1.56 A, eliminated. Peak unassigned. Peak 2583 (1.82, 1.39, 32.90 ppm): 18 chemical-shift based assignments, quality = 0.603, support = 0.0189, residual support = 14.5: T HB VAL 41 - HB VAL 42 6.33 +/- 0.14 63.265% * 12.5180% (0.67 0.02 17.73) = 81.816% kept HG12 ILE 103 - HB VAL 42 9.85 +/- 0.43 4.611% * 9.8470% (0.53 0.02 0.02) = 4.690% kept HB2 LEU 71 - HB VAL 42 8.02 +/- 0.59 16.401% * 2.6836% (0.14 0.02 0.02) = 4.547% kept QB LYS+ 66 - HB VAL 42 11.01 +/- 0.26 2.312% * 13.4930% (0.72 0.02 0.02) = 3.223% kept HG LEU 123 - HB VAL 42 10.55 +/- 0.99 3.402% * 4.4025% (0.24 0.02 0.02) = 1.547% QB LYS+ 66 - HB2 LYS+ 112 11.50 +/- 0.74 1.955% * 7.1133% (0.38 0.02 0.02) = 1.437% QB LYS+ 65 - HB VAL 42 10.91 +/- 0.30 2.461% * 3.1969% (0.17 0.02 0.02) = 0.813% T QB LYS+ 102 - HB VAL 42 12.94 +/- 0.48 0.894% * 5.0894% (0.27 0.02 0.02) = 0.470% HG2 PRO 93 - HB2 LYS+ 112 13.40 +/- 0.71 0.745% * 5.1912% (0.28 0.02 0.02) = 0.399% HB3 PRO 52 - HB2 LYS+ 112 12.12 +/- 1.05 1.466% * 2.3209% (0.12 0.02 0.02) = 0.351% QB LYS+ 65 - HB2 LYS+ 112 11.85 +/- 0.48 1.535% * 1.6853% (0.09 0.02 0.02) = 0.267% HG2 PRO 93 - HB VAL 42 16.73 +/- 0.90 0.196% * 9.8470% (0.53 0.02 0.02) = 0.199% HG LEU 123 - HB2 LYS+ 112 14.47 +/- 1.16 0.499% * 2.3209% (0.12 0.02 0.02) = 0.120% HG12 ILE 103 - HB2 LYS+ 112 19.29 +/- 0.46 0.080% * 5.1912% (0.28 0.02 0.02) = 0.043% T HB VAL 41 - HB2 LYS+ 112 20.91 +/- 0.69 0.050% * 6.5993% (0.35 0.02 0.02) = 0.034% HB3 PRO 52 - HB VAL 42 20.11 +/- 0.72 0.063% * 4.4025% (0.24 0.02 0.02) = 0.029% T QB LYS+ 102 - HB2 LYS+ 112 22.40 +/- 0.49 0.033% * 2.6831% (0.14 0.02 0.02) = 0.009% HB2 LEU 71 - HB2 LYS+ 112 22.28 +/- 0.57 0.034% * 1.4148% (0.08 0.02 0.02) = 0.005% Distance limit 3.52 A violated in 20 structures by 2.48 A, eliminated. Peak unassigned. Peak 2584 (8.96, 0.15, 20.83 ppm): 3 chemical-shift based assignments, quality = 0.359, support = 4.57, residual support = 81.5: HN VAL 42 - QG2 VAL 42 2.90 +/- 0.26 92.431% * 76.6933% (0.37 4.68 83.46) = 97.657% kept HN LEU 73 - QG2 VAL 42 4.76 +/- 0.34 7.399% * 22.9788% (0.37 1.40 2.49) = 2.342% HN LYS+ 106 - QG2 VAL 42 8.36 +/- 0.38 0.170% * 0.3279% (0.37 0.02 0.02) = 0.001% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2585 (9.17, 0.15, 20.83 ppm): 1 chemical-shift based assignment, quality = 0.475, support = 4.63, residual support = 28.0: HN VAL 43 - QG2 VAL 42 3.86 +/- 0.28 100.000% *100.0000% (0.47 4.63 27.96) = 100.000% kept Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 2586 (4.44, 0.37, 21.48 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 4.0, residual support = 83.5: O T HA VAL 42 - QG1 VAL 42 2.50 +/- 0.13 94.183% * 98.4685% (0.92 4.00 83.46) = 99.993% kept HA THR 46 - QB ALA 47 4.02 +/- 0.08 5.682% * 0.1045% (0.20 0.02 5.18) = 0.006% T HA GLN 17 - QG1 VAL 42 8.81 +/- 0.42 0.054% * 0.1598% (0.30 0.02 0.02) = 0.000% T HA PHE 55 - QB ALA 47 9.42 +/- 0.76 0.037% * 0.1232% (0.23 0.02 0.02) = 0.000% HA THR 46 - QG1 VAL 42 9.64 +/- 0.72 0.033% * 0.1161% (0.22 0.02 0.02) = 0.000% T HA VAL 42 - QB ALA 47 14.77 +/- 0.15 0.002% * 0.4433% (0.83 0.02 0.02) = 0.000% T HA PHE 55 - QG1 VAL 42 13.54 +/- 0.79 0.004% * 0.1369% (0.26 0.02 0.02) = 0.000% HA SER 37 - QG1 VAL 42 14.53 +/- 0.64 0.002% * 0.1598% (0.30 0.02 0.02) = 0.000% T HA GLN 17 - QB ALA 47 18.03 +/- 0.72 0.001% * 0.1439% (0.27 0.02 0.02) = 0.000% HA SER 37 - QB ALA 47 27.08 +/- 0.20 0.000% * 0.1439% (0.27 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2587 (7.28, 0.37, 21.48 ppm): 6 chemical-shift based assignments, quality = 0.852, support = 0.75, residual support = 3.45: QD PHE 60 - QG1 VAL 42 2.58 +/- 0.60 99.811% * 92.2336% (0.85 0.75 3.45) = 99.996% kept HN LYS+ 66 - QG1 VAL 42 8.93 +/- 0.31 0.115% * 1.7771% (0.62 0.02 0.02) = 0.002% QD PHE 60 - QB ALA 47 10.88 +/- 0.46 0.043% * 2.2144% (0.77 0.02 0.02) = 0.001% HN LYS+ 81 - QB ALA 47 12.01 +/- 0.79 0.019% * 1.0304% (0.36 0.02 0.02) = 0.000% HN LYS+ 81 - QG1 VAL 42 13.09 +/- 0.62 0.010% * 1.1445% (0.40 0.02 0.02) = 0.000% HN LYS+ 66 - QB ALA 47 18.93 +/- 0.51 0.001% * 1.6000% (0.55 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 1 structures by 0.05 A, kept. Peak 2588 (8.96, 0.37, 21.48 ppm): 6 chemical-shift based assignments, quality = 0.56, support = 4.54, residual support = 80.5: HN VAL 42 - QG1 VAL 42 3.62 +/- 0.19 80.609% * 85.0234% (0.56 4.68 83.46) = 96.402% kept HN LEU 73 - QG1 VAL 42 4.68 +/- 0.25 18.747% * 13.6313% (0.56 0.75 2.49) = 3.595% kept HN LYS+ 106 - QG1 VAL 42 8.27 +/- 0.32 0.606% * 0.3635% (0.56 0.02 0.02) = 0.003% HN LEU 73 - QB ALA 47 15.51 +/- 0.39 0.013% * 0.3273% (0.50 0.02 0.02) = 0.000% HN LYS+ 106 - QB ALA 47 15.63 +/- 0.58 0.013% * 0.3273% (0.50 0.02 0.02) = 0.000% HN VAL 42 - QB ALA 47 15.88 +/- 0.14 0.012% * 0.3273% (0.50 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2589 (9.19, 0.37, 21.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2590 (9.40, 0.37, 21.48 ppm): 2 chemical-shift based assignments, quality = 0.151, support = 0.0199, residual support = 0.0199: HN LEU 104 - QG1 VAL 42 7.79 +/- 0.41 99.259% * 52.6226% (0.15 0.02 0.02) = 99.333% kept HN LEU 104 - QB ALA 47 17.86 +/- 0.50 0.741% * 47.3774% (0.14 0.02 0.02) = 0.667% Distance limit 4.01 A violated in 20 structures by 3.78 A, eliminated. Peak unassigned. Peak 2591 (6.65, 0.37, 21.60 ppm): 4 chemical-shift based assignments, quality = 0.311, support = 0.0197, residual support = 0.0197: HE22 GLN 30 - QG1 VAL 42 8.54 +/- 0.72 85.605% * 17.1852% (0.30 0.02 0.02) = 81.160% kept HD22 ASN 69 - QG1 VAL 42 12.02 +/- 1.17 13.511% * 23.5482% (0.40 0.02 0.02) = 17.553% kept HE22 GLN 30 - QB ALA 47 18.95 +/- 0.82 0.752% * 25.0043% (0.43 0.02 0.02) = 1.037% HD22 ASN 69 - QB ALA 47 25.52 +/- 0.57 0.132% * 34.2624% (0.59 0.02 0.02) = 0.249% Distance limit 3.62 A violated in 20 structures by 4.70 A, eliminated. Peak unassigned. Peak 2592 (7.03, 0.37, 21.60 ppm): 4 chemical-shift based assignments, quality = 0.119, support = 1.94, residual support = 9.06: O HN ALA 47 - QB ALA 47 2.23 +/- 0.07 99.299% * 88.8423% (0.12 1.94 9.06) = 99.965% kept QD PHE 95 - QG1 VAL 42 5.42 +/- 0.68 0.642% * 4.2888% (0.56 0.02 0.02) = 0.031% QD PHE 95 - QB ALA 47 7.88 +/- 0.25 0.054% * 6.2402% (0.81 0.02 0.02) = 0.004% HN ALA 47 - QG1 VAL 42 11.69 +/- 0.76 0.005% * 0.6288% (0.08 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 2593 (1.37, 0.76, 21.16 ppm): 11 chemical-shift based assignments, quality = 0.331, support = 4.55, residual support = 26.4: HB VAL 42 - QG1 VAL 43 5.20 +/- 0.58 6.082% * 95.1417% (0.34 4.81 27.96) = 94.419% kept HG LEU 98 - QG1 VAL 43 3.08 +/- 0.78 84.150% * 0.3454% (0.29 0.02 0.02) = 4.742% kept QB ALA 84 - QG1 VAL 43 6.44 +/- 0.98 6.910% * 0.5025% (0.43 0.02 0.02) = 0.567% HB3 LEU 73 - QG1 VAL 43 6.98 +/- 1.24 1.705% * 0.5025% (0.43 0.02 0.02) = 0.140% HG3 LYS+ 106 - QG1 VAL 43 7.42 +/- 0.34 0.734% * 0.8121% (0.69 0.02 0.02) = 0.097% HG3 LYS+ 102 - QG1 VAL 43 9.41 +/- 0.63 0.200% * 0.5582% (0.47 0.02 0.02) = 0.018% HB3 PRO 93 - QG1 VAL 43 10.75 +/- 1.04 0.130% * 0.5582% (0.47 0.02 0.02) = 0.012% HG3 LYS+ 33 - QG1 VAL 43 11.81 +/- 1.01 0.045% * 0.2988% (0.25 0.02 0.02) = 0.002% HB2 LYS+ 112 - QG1 VAL 43 14.97 +/- 0.50 0.011% * 0.6683% (0.57 0.02 0.02) = 0.001% QB ALA 124 - QG1 VAL 43 12.82 +/- 0.89 0.024% * 0.2170% (0.18 0.02 0.02) = 0.001% HG3 LYS+ 65 - QG1 VAL 43 15.17 +/- 0.52 0.010% * 0.3953% (0.34 0.02 0.02) = 0.001% Distance limit 3.51 A violated in 3 structures by 0.13 A, kept. Peak 2594 (6.33, 0.76, 21.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2595 (9.17, 0.76, 21.16 ppm): 1 chemical-shift based assignment, quality = 0.613, support = 4.72, residual support = 59.0: HN VAL 43 - QG1 VAL 43 2.23 +/- 0.41 100.000% *100.0000% (0.61 4.72 59.02) = 100.000% kept Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2596 (8.80, 0.06, 21.48 ppm): 6 chemical-shift based assignments, quality = 0.119, support = 3.76, residual support = 15.4: HN ASP- 44 - QG2 VAL 43 3.40 +/- 0.09 92.630% * 97.2372% (0.12 3.76 15.45) = 99.959% kept HN ASN 28 - QD2 LEU 31 5.44 +/- 0.28 5.776% * 0.4776% (0.11 0.02 11.05) = 0.031% HN ASN 28 - QG2 VAL 43 8.17 +/- 0.11 0.486% * 1.5530% (0.36 0.02 0.02) = 0.008% HN ASP- 44 - QD2 LEU 31 7.97 +/- 0.22 0.562% * 0.1590% (0.04 0.02 0.02) = 0.001% HN GLU- 25 - QG2 VAL 43 9.53 +/- 0.13 0.194% * 0.4383% (0.10 0.02 0.02) = 0.001% HN GLU- 25 - QD2 LEU 31 8.64 +/- 0.28 0.352% * 0.1348% (0.03 0.02 0.02) = 0.001% Distance limit 3.61 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 = 0.723, support = 3.83, residual support = 59.0: O HN VAL 43 - HB VAL 43 3.01 +/- 0.27 100.000% *100.0000% (0.72 3.83 59.02) = 100.000% kept Distance limit 3.69 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 = 0.218, support = 1.5, residual support = 14.9: HN MET 96 - HB VAL 43 3.25 +/- 0.36 100.000% *100.0000% (0.22 1.50 14.91) = 100.000% kept Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 2599 (6.87, 1.34, 38.87 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 0.02, residual support = 7.06: QD PHE 45 - HB3 ASP- 44 5.77 +/- 0.29 100.000% *100.0000% (0.61 0.02 7.06) = 100.000% kept Distance limit 4.07 A violated in 20 structures by 1.70 A, eliminated. Peak unassigned. Peak 2600 (8.78, 1.34, 38.87 ppm): 3 chemical-shift based assignments, quality = 0.956, support = 3.37, residual support = 34.8: O HN ASP- 44 - HB3 ASP- 44 3.30 +/- 0.39 99.984% * 99.3298% (0.96 3.37 34.78) = 100.000% kept HN GLU- 25 - HB3 ASP- 44 16.49 +/- 0.67 0.007% * 0.5688% (0.92 0.02 0.02) = 0.000% HN ASN 28 - HB3 ASP- 44 15.94 +/- 0.60 0.009% * 0.1014% (0.16 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 2601 (4.92, 2.27, 38.87 ppm): 2 chemical-shift based assignments, quality = 0.824, support = 0.0197, residual support = 0.0197: HA LYS+ 74 - HB2 ASP- 44 6.23 +/- 0.93 98.138% * 57.9324% (0.84 0.02 0.02) = 98.641% kept HA MET 92 - HB2 ASP- 44 12.81 +/- 0.41 1.862% * 42.0676% (0.61 0.02 0.02) = 1.359% Distance limit 4.23 A violated in 20 structures by 2.00 A, eliminated. Peak unassigned. Peak 2602 (8.78, 2.27, 38.87 ppm): 3 chemical-shift based assignments, quality = 0.956, support = 3.03, residual support = 34.8: O HN ASP- 44 - HB2 ASP- 44 2.85 +/- 0.43 99.992% * 99.2544% (0.96 3.03 34.78) = 100.000% kept HN GLU- 25 - HB2 ASP- 44 16.20 +/- 0.74 0.003% * 0.6328% (0.92 0.02 0.02) = 0.000% HN ASN 28 - HB2 ASP- 44 15.47 +/- 0.67 0.005% * 0.1127% (0.16 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 2603 (8.77, 4.29, 51.33 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 3.37, residual support = 34.8: O HN ASP- 44 - HA ASP- 44 2.92 +/- 0.00 99.997% * 99.3521% (0.61 3.37 34.78) = 100.000% kept HN GLU- 25 - HA ASP- 44 16.17 +/- 0.24 0.003% * 0.6479% (0.67 0.02 0.02) = 0.000% Distance limit 3.12 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 = 0.726, support = 2.0, residual support = 4.73: HA PHE 95 - HA ASP- 44 2.03 +/- 0.10 100.000% *100.0000% (0.73 2.00 4.73) = 100.000% kept Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 2605 (3.96, 3.05, 39.30 ppm): 8 chemical-shift based assignments, quality = 0.375, support = 2.96, residual support = 24.0: T HB THR 94 - HB2 PHE 45 3.44 +/- 0.30 99.628% * 92.3665% (0.38 2.96 23.96) = 99.996% kept QB SER 48 - HB2 PHE 45 9.69 +/- 0.52 0.220% * 0.9089% (0.55 0.02 0.02) = 0.002% QB SER 85 - HB2 PHE 45 10.86 +/- 0.50 0.116% * 1.5365% (0.92 0.02 0.02) = 0.002% HA2 GLY 51 - HB2 PHE 45 14.09 +/- 0.39 0.023% * 0.3294% (0.20 0.02 0.02) = 0.000% HA ALA 120 - HB2 PHE 45 19.23 +/- 0.39 0.004% * 1.4689% (0.88 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 PHE 45 19.91 +/- 0.43 0.003% * 1.3903% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 PHE 45 20.66 +/- 0.28 0.002% * 1.5365% (0.92 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 PHE 45 19.54 +/- 0.30 0.003% * 0.4628% (0.28 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 2606 (1.28, 3.05, 39.30 ppm): 4 chemical-shift based assignments, quality = 0.164, support = 1.83, residual support = 7.75: QG2 THR 77 - HB2 PHE 45 3.69 +/- 0.12 97.782% * 91.3885% (0.16 1.84 7.76) = 99.967% kept QG2 ILE 56 - HB2 PHE 45 7.13 +/- 0.42 2.030% * 0.9958% (0.16 0.02 0.02) = 0.023% QG2 THR 23 - HB2 PHE 45 10.82 +/- 0.47 0.163% * 5.3432% (0.88 0.02 0.02) = 0.010% QB ALA 34 - HB2 PHE 45 14.69 +/- 0.17 0.025% * 2.2724% (0.38 0.02 0.02) = 0.001% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 2607 (0.63, 3.05, 39.30 ppm): 2 chemical-shift based assignments, quality = 0.995, support = 0.75, residual support = 10.9: T QG2 ILE 89 - HB2 PHE 45 3.41 +/- 0.31 99.682% * 99.2604% (1.00 0.75 10.91) = 99.998% kept QG1 VAL 83 - HB2 PHE 45 9.26 +/- 0.70 0.318% * 0.7396% (0.28 0.02 1.31) = 0.002% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2608 (1.31, 2.42, 39.30 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 2.25, residual support = 7.76: QG2 THR 77 - HB3 PHE 45 2.29 +/- 0.14 99.981% * 97.7252% (0.73 2.25 7.76) = 100.000% kept QB ALA 88 - HB3 PHE 45 9.66 +/- 0.27 0.019% * 1.1726% (0.98 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 PHE 45 19.76 +/- 0.37 0.000% * 0.4490% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 PHE 45 24.29 +/- 0.38 0.000% * 0.6533% (0.55 0.02 0.02) = 0.000% Distance limit 3.65 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 = 0.43, support = 0.75, residual support = 10.9: T QG2 ILE 89 - HB3 PHE 45 3.19 +/- 0.34 100.000% *100.0000% (0.43 0.75 10.91) = 100.000% kept Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2610 (6.84, 3.05, 39.30 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 2.76, residual support = 60.0: O QD PHE 45 - HB2 PHE 45 2.44 +/- 0.12 99.996% * 97.1719% (0.38 2.76 60.00) = 100.000% kept HD2 HIS 122 - HB2 PHE 45 14.07 +/- 0.53 0.003% * 1.4671% (0.78 0.02 0.02) = 0.000% HE22 GLN 116 - HB2 PHE 45 17.86 +/- 0.61 0.001% * 1.3611% (0.73 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 2611 (8.75, 3.05, 39.30 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 3.62, residual support = 60.0: O HN PHE 45 - HB2 PHE 45 2.26 +/- 0.06 99.994% * 99.0604% (0.49 3.62 60.00) = 100.000% kept HN ALA 110 - HB2 PHE 45 11.84 +/- 0.73 0.006% * 0.9396% (0.84 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 2612 (6.84, 2.42, 39.30 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 3.07, residual support = 60.0: O QD PHE 45 - HB3 PHE 45 2.41 +/- 0.12 99.998% * 97.4490% (0.38 3.07 60.00) = 100.000% kept HD2 HIS 122 - HB3 PHE 45 15.59 +/- 0.53 0.001% * 1.3233% (0.78 0.02 0.02) = 0.000% HE22 GLN 116 - HB3 PHE 45 19.29 +/- 0.62 0.000% * 1.2277% (0.73 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2613 (8.75, 2.42, 39.30 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 3.95, residual support = 60.0: O HN PHE 45 - HB3 PHE 45 3.47 +/- 0.03 99.962% * 99.1376% (0.49 3.95 60.00) = 100.000% kept HN ALA 110 - HB3 PHE 45 13.08 +/- 0.73 0.038% * 0.8624% (0.84 0.02 0.02) = 0.000% Distance limit 4.07 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 = 0.135, support = 0.02, residual support = 0.02: HA ASP- 76 - QG2 THR 46 4.79 +/- 0.94 100.000% *100.0000% (0.14 0.02 0.02) = 100.000% kept Distance limit 3.56 A violated in 17 structures by 1.27 A, eliminated. Peak unassigned. Peak 2615 (8.48, 0.75, 18.88 ppm): 5 chemical-shift based assignments, quality = 0.546, support = 2.94, residual support = 26.7: HN THR 46 - QG2 THR 46 2.63 +/- 0.39 99.589% * 97.1948% (0.55 2.94 26.69) = 99.998% kept HN MET 92 - QG2 THR 46 8.39 +/- 1.74 0.296% * 0.3361% (0.28 0.02 0.02) = 0.001% HN LYS+ 74 - QG2 THR 46 9.01 +/- 0.65 0.080% * 1.2090% (1.00 0.02 0.02) = 0.001% HN LYS+ 112 - QG2 THR 46 11.23 +/- 1.27 0.035% * 0.4537% (0.38 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 46 24.17 +/- 3.92 0.001% * 0.8064% (0.67 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2616 (7.03, 0.75, 18.88 ppm): 1 chemical-shift based assignment, quality = 0.667, support = 0.02, residual support = 0.02: QD PHE 95 - QG2 THR 46 5.33 +/- 1.01 100.000% *100.0000% (0.67 0.02 0.02) = 100.000% kept Distance limit 4.15 A violated in 16 structures by 1.20 A, eliminated. Peak unassigned. Peak 2617 (2.82, 0.75, 18.88 ppm): 2 chemical-shift based assignments, quality = 0.987, support = 0.0198, residual support = 0.0198: HB2 PHE 72 - QG2 THR 46 10.59 +/- 0.71 98.114% * 69.8465% (1.00 0.02 0.02) = 99.177% kept HB3 ASN 69 - QG2 THR 46 20.48 +/- 0.81 1.886% * 30.1535% (0.43 0.02 0.02) = 0.823% Distance limit 3.78 A violated in 20 structures by 6.81 A, eliminated. Peak unassigned. Peak 2619 (9.46, 3.99, 61.71 ppm): 2 chemical-shift based assignments, quality = 0.198, support = 2.61, residual support = 11.8: O HN SER 48 - HA SER 48 2.74 +/- 0.03 99.998% * 99.7458% (0.20 2.61 11.83) = 100.000% kept HN SER 48 - HB2 SER 82 16.94 +/- 0.91 0.002% * 0.2542% (0.07 0.02 0.02) = 0.000% Distance limit 3.92 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 = 0.882, support = 2.61, residual support = 11.8: O HN SER 48 - QB SER 48 2.33 +/- 0.20 99.997% * 99.7851% (0.88 2.61 11.83) = 100.000% kept HN SER 48 - QB SER 85 13.73 +/- 0.67 0.003% * 0.0997% (0.12 0.02 0.02) = 0.000% HN SER 48 - QB SER 117 20.94 +/- 0.52 0.000% * 0.1152% (0.13 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 2621 (6.63, 3.69, 29.61 ppm): 2 chemical-shift based assignments, quality = 0.882, support = 4.04, residual support = 72.9: O HN TRP 49 - HB2 TRP 49 2.97 +/- 0.42 100.000% * 99.5336% (0.88 4.04 72.90) = 100.000% kept HE22 GLN 30 - HB2 TRP 49 26.64 +/- 1.19 0.000% * 0.4664% (0.84 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 2622 (7.36, 3.69, 29.61 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 3.91, residual support = 72.9: O HD1 TRP 49 - HB2 TRP 49 3.14 +/- 0.11 99.999% * 98.4391% (0.61 3.91 72.90) = 100.000% kept HD2 HIS 22 - HB2 TRP 49 25.53 +/- 1.34 0.000% * 0.6927% (0.84 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 TRP 49 33.00 +/- 1.32 0.000% * 0.7318% (0.88 0.02 0.02) = 0.000% HN LEU 67 - HB2 TRP 49 27.67 +/- 0.56 0.000% * 0.1364% (0.16 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2623 (6.63, 3.15, 29.61 ppm): 2 chemical-shift based assignments, quality = 0.589, support = 4.04, residual support = 72.9: O HN TRP 49 - HB3 TRP 49 3.52 +/- 0.22 99.999% * 99.5336% (0.59 4.04 72.90) = 100.000% kept HE22 GLN 30 - HB3 TRP 49 26.66 +/- 1.22 0.001% * 0.4664% (0.56 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 2624 (7.36, 3.15, 29.61 ppm): 4 chemical-shift based assignments, quality = 0.405, support = 3.91, residual support = 72.9: O HD1 TRP 49 - HB3 TRP 49 3.91 +/- 0.02 99.997% * 98.4391% (0.40 3.91 72.90) = 100.000% kept HD2 HIS 22 - HB3 TRP 49 25.63 +/- 1.36 0.001% * 0.6927% (0.56 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 TRP 49 33.32 +/- 1.51 0.000% * 0.7318% (0.59 0.02 0.02) = 0.000% HN LEU 67 - HB3 TRP 49 26.88 +/- 0.72 0.001% * 0.1364% (0.11 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.20 A, kept. Peak 2625 (2.64, 3.15, 29.61 ppm): 2 chemical-shift based assignments, quality = 0.482, support = 0.0199, residual support = 1.49: HB2 PRO 52 - HB3 TRP 49 8.72 +/- 0.40 99.539% * 50.0000% (0.48 0.02 1.50) = 99.539% kept HB2 ASP- 62 - HB3 TRP 49 21.40 +/- 0.78 0.461% * 50.0000% (0.48 0.02 0.02) = 0.461% Distance limit 4.11 A violated in 20 structures by 4.61 A, eliminated. Peak unassigned. Peak 2626 (2.40, 3.15, 29.61 ppm): 5 chemical-shift based assignments, quality = 0.253, support = 0.0198, residual support = 0.0198: HB3 PHE 45 - HB3 TRP 49 12.94 +/- 0.48 62.767% * 12.3958% (0.19 0.02 0.02) = 57.402% kept HB VAL 107 - HB3 TRP 49 19.02 +/- 0.77 6.458% * 39.3445% (0.59 0.02 0.02) = 18.747% kept QG GLU- 79 - HB3 TRP 49 16.38 +/- 1.68 18.039% * 8.8229% (0.13 0.02 0.02) = 11.742% kept QE LYS+ 112 - HB3 TRP 49 17.11 +/- 0.91 12.307% * 12.3958% (0.19 0.02 0.02) = 11.255% kept QG GLN 32 - HB3 TRP 49 29.81 +/- 1.12 0.428% * 27.0410% (0.40 0.02 0.02) = 0.854% Distance limit 4.18 A violated in 20 structures by 7.78 A, eliminated. Peak unassigned. Peak 2627 (0.38, 2.80, 44.93 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 3.67, residual support = 8.77: QB ALA 47 - QB CYS 50 3.84 +/- 0.13 99.767% * 99.1203% (0.38 3.67 8.77) = 99.999% kept QB ALA 64 - QB CYS 50 12.52 +/- 0.66 0.090% * 0.5403% (0.38 0.02 0.02) = 0.000% QG1 VAL 42 - QB CYS 50 11.68 +/- 1.03 0.142% * 0.3394% (0.24 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.08 A, kept. Peak 2628 (3.83, 2.80, 44.93 ppm): 4 chemical-shift based assignments, quality = 0.995, support = 1.5, residual support = 8.76: T HB2 CYS 53 - QB CYS 50 2.86 +/- 0.65 97.652% * 98.2992% (1.00 1.50 8.76) = 99.985% kept HD3 PRO 52 - QB CYS 50 5.99 +/- 0.31 2.049% * 0.6412% (0.49 0.02 0.02) = 0.014% HD2 PRO 58 - QB CYS 50 8.02 +/- 0.69 0.298% * 0.2607% (0.20 0.02 0.02) = 0.001% HA GLN 30 - QB CYS 50 21.58 +/- 0.68 0.001% * 0.7989% (0.61 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2629 (6.61, 2.80, 44.93 ppm): 2 chemical-shift based assignments, quality = 0.586, support = 1.4, residual support = 7.27: O HN CYS 50 - QB CYS 50 2.95 +/- 0.14 92.005% * 46.9918% (0.61 1.31 7.47) = 91.072% kept HN TRP 49 - QB CYS 50 4.50 +/- 0.16 7.995% * 53.0082% (0.38 2.38 5.20) = 8.928% kept Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2630 (3.94, 4.27, 48.66 ppm): 9 chemical-shift based assignments, quality = 0.726, support = 1.93, residual support = 8.39: O T HA2 GLY 51 - HA1 GLY 51 1.75 +/- 0.00 99.990% * 93.3629% (0.73 1.93 8.39) = 100.000% kept T QB SER 48 - HA1 GLY 51 8.31 +/- 0.37 0.009% * 1.3236% (1.00 0.02 0.02) = 0.000% HB THR 94 - HA1 GLY 51 14.75 +/- 0.83 0.000% * 1.2280% (0.92 0.02 0.02) = 0.000% QB SER 117 - HA1 GLY 51 20.11 +/- 0.86 0.000% * 0.4319% (0.32 0.02 0.02) = 0.000% T QB SER 85 - HA1 GLY 51 20.67 +/- 0.58 0.000% * 0.4993% (0.38 0.02 0.02) = 0.000% HA ALA 120 - HA1 GLY 51 26.64 +/- 0.73 0.000% * 1.1740% (0.88 0.02 0.02) = 0.000% HA LYS+ 121 - HA1 GLY 51 28.46 +/- 0.78 0.000% * 1.1111% (0.84 0.02 0.02) = 0.000% HA LYS+ 65 - HA1 GLY 51 23.88 +/- 0.63 0.000% * 0.3699% (0.28 0.02 0.02) = 0.000% HA2 GLY 16 - HA1 GLY 51 26.86 +/- 0.72 0.000% * 0.4993% (0.38 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 2631 (3.34, 2.63, 32.81 ppm): 6 chemical-shift based assignments, quality = 0.876, support = 1.72, residual support = 10.8: QB PHE 55 - HB2 PRO 52 3.70 +/- 0.29 90.018% * 13.2302% (0.84 0.75 1.28) = 71.189% kept HB3 CYS 53 - HB2 PRO 52 6.00 +/- 0.61 5.623% * 85.4047% (0.98 4.13 34.54) = 28.708% kept HD3 PRO 93 - HB2 PRO 52 7.22 +/- 1.51 2.623% * 0.4038% (0.96 0.02 0.02) = 0.063% HD2 ARG+ 54 - HB2 PRO 52 7.84 +/- 1.01 1.683% * 0.3899% (0.92 0.02 0.02) = 0.039% HB2 PHE 59 - HB2 PRO 52 13.03 +/- 1.39 0.052% * 0.1814% (0.43 0.02 0.02) = 0.001% HD3 PRO 68 - HB2 PRO 52 24.72 +/- 1.55 0.001% * 0.3899% (0.92 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.02 A, kept. Peak 2632 (3.31, 1.84, 32.81 ppm): 3 chemical-shift based assignments, quality = 0.236, support = 0.75, residual support = 1.28: QB PHE 55 - HB3 PRO 52 3.90 +/- 0.18 99.954% * 91.9783% (0.24 0.75 1.28) = 99.997% kept HB2 PHE 59 - HB3 PRO 52 14.20 +/- 0.87 0.045% * 6.3105% (0.61 0.02 0.02) = 0.003% HD3 PRO 68 - HB3 PRO 52 25.99 +/- 0.91 0.001% * 1.7112% (0.16 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.03 A, kept. Peak 2633 (1.45, 2.63, 32.81 ppm): 8 chemical-shift based assignments, quality = 0.578, support = 0.0192, residual support = 0.0192: HB3 LEU 115 - HB2 PRO 52 12.02 +/- 1.45 55.209% * 13.3957% (0.67 0.02 0.02) = 74.590% kept QB ALA 61 - HB2 PRO 52 12.82 +/- 0.88 37.059% * 3.9747% (0.20 0.02 0.02) = 14.856% kept QG LYS+ 66 - HB2 PRO 52 20.24 +/- 1.27 2.477% * 13.3957% (0.67 0.02 0.02) = 3.346% kept HG LEU 73 - HB2 PRO 52 21.87 +/- 1.51 1.642% * 18.5401% (0.92 0.02 0.02) = 3.070% kept HG LEU 40 - HB2 PRO 52 23.18 +/- 1.63 1.058% * 13.3957% (0.67 0.02 0.02) = 1.429% HG LEU 67 - HB2 PRO 52 22.99 +/- 1.72 1.189% * 9.7761% (0.49 0.02 0.02) = 1.173% HG2 LYS+ 102 - HB2 PRO 52 27.48 +/- 2.19 0.396% * 19.9841% (1.00 0.02 0.02) = 0.798% HB3 LEU 67 - HB2 PRO 52 23.47 +/- 1.45 0.970% * 7.5378% (0.38 0.02 0.02) = 0.738% Distance limit 3.37 A violated in 20 structures by 7.52 A, eliminated. Peak unassigned. Peak 2634 (1.34, 3.98, 51.93 ppm): 11 chemical-shift based assignments, quality = 0.388, support = 0.0189, residual support = 0.0189: HB3 PRO 93 - HD2 PRO 52 6.49 +/- 0.95 94.052% * 5.3629% (0.38 0.02 0.02) = 88.721% kept HB3 ASP- 44 - HD2 PRO 52 12.29 +/- 1.08 2.408% * 13.6604% (0.96 0.02 0.02) = 5.786% kept QB ALA 84 - HD2 PRO 52 12.95 +/- 0.58 1.788% * 6.1380% (0.43 0.02 0.02) = 1.931% HB3 LEU 80 - HD2 PRO 52 15.44 +/- 1.04 0.666% * 13.6604% (0.96 0.02 0.02) = 1.600% HG2 LYS+ 111 - HD2 PRO 52 14.90 +/- 1.02 0.723% * 9.5306% (0.67 0.02 0.02) = 1.213% HB2 LEU 63 - HD2 PRO 52 18.60 +/- 0.68 0.197% * 14.2892% (1.00 0.02 0.02) = 0.495% HG LEU 98 - HD2 PRO 52 21.31 +/- 0.86 0.088% * 8.6668% (0.61 0.02 0.02) = 0.134% HB2 LEU 31 - HD2 PRO 52 26.05 +/- 0.79 0.027% * 11.1842% (0.78 0.02 0.02) = 0.054% QB ALA 124 - HD2 PRO 52 26.11 +/- 0.80 0.026% * 11.1842% (0.78 0.02 0.02) = 0.052% HG2 LYS+ 99 - HD2 PRO 52 28.23 +/- 0.72 0.017% * 3.9729% (0.28 0.02 0.02) = 0.012% HG2 LYS+ 38 - HD2 PRO 52 33.10 +/- 0.68 0.007% * 2.3502% (0.16 0.02 0.02) = 0.003% Distance limit 3.87 A violated in 20 structures by 2.58 A, eliminated. Peak unassigned. Peak 2635 (3.99, 3.84, 51.93 ppm): 8 chemical-shift based assignments, quality = 0.607, support = 7.31, residual support = 187.3: O T HD2 PRO 52 - HD3 PRO 52 1.75 +/- 0.00 99.992% * 98.1676% (0.61 7.31 187.32) = 100.000% kept T HA SER 48 - HD3 PRO 52 8.69 +/- 0.64 0.007% * 0.4342% (0.98 0.02 0.02) = 0.000% HA ALA 88 - HD3 PRO 52 20.58 +/- 1.07 0.000% * 0.4089% (0.92 0.02 0.02) = 0.000% HA VAL 18 - HD3 PRO 52 20.60 +/- 0.78 0.000% * 0.1662% (0.38 0.02 0.02) = 0.000% T HB2 SER 82 - HD3 PRO 52 23.41 +/- 1.00 0.000% * 0.2156% (0.49 0.02 0.02) = 0.000% HA GLN 32 - HD3 PRO 52 31.82 +/- 0.80 0.000% * 0.3909% (0.88 0.02 0.02) = 0.000% HA GLU- 29 - HD3 PRO 52 30.88 +/- 0.79 0.000% * 0.1438% (0.32 0.02 0.02) = 0.000% HA LYS+ 33 - HD3 PRO 52 33.51 +/- 0.71 0.000% * 0.0729% (0.16 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 2636 (3.85, 3.98, 51.93 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 7.31, residual support = 187.3: O T HD3 PRO 52 - HD2 PRO 52 1.75 +/- 0.00 100.000% * 99.0775% (0.73 7.31 187.32) = 100.000% kept HA ILE 89 - HD2 PRO 52 15.26 +/- 0.92 0.000% * 0.0614% (0.16 0.02 0.02) = 0.000% T HB3 SER 82 - HD2 PRO 52 21.57 +/- 0.86 0.000% * 0.3119% (0.84 0.02 0.02) = 0.000% HA GLN 30 - HD2 PRO 52 27.62 +/- 0.75 0.000% * 0.2265% (0.61 0.02 0.02) = 0.000% QB SER 13 - HD2 PRO 52 28.65 +/- 2.25 0.000% * 0.1401% (0.38 0.02 0.02) = 0.000% HB THR 39 - HD2 PRO 52 27.63 +/- 0.68 0.000% * 0.1212% (0.32 0.02 0.02) = 0.000% HB3 SER 37 - HD2 PRO 52 31.86 +/- 0.74 0.000% * 0.0614% (0.16 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 2637 (4.28, 3.84, 51.93 ppm): 9 chemical-shift based assignments, quality = 0.546, support = 3.92, residual support = 7.31: O HA1 GLY 51 - HD3 PRO 52 2.31 +/- 0.13 99.984% * 95.1224% (0.55 3.92 7.31) = 100.000% kept HB THR 77 - HD3 PRO 52 12.50 +/- 0.98 0.005% * 0.6957% (0.78 0.02 0.02) = 0.000% HA ALA 57 - HD3 PRO 52 11.36 +/- 0.74 0.009% * 0.1462% (0.16 0.02 0.02) = 0.000% HA ASP- 44 - HD3 PRO 52 14.40 +/- 0.80 0.002% * 0.5928% (0.67 0.02 0.02) = 0.000% HA GLU- 79 - HD3 PRO 52 18.85 +/- 1.05 0.000% * 0.7424% (0.84 0.02 0.02) = 0.000% HA SER 85 - HD3 PRO 52 20.47 +/- 0.99 0.000% * 0.6957% (0.78 0.02 0.02) = 0.000% HA ILE 103 - HD3 PRO 52 24.06 +/- 1.28 0.000% * 0.8205% (0.92 0.02 0.02) = 0.000% HA THR 39 - HD3 PRO 52 30.35 +/- 0.69 0.000% * 0.6454% (0.73 0.02 0.02) = 0.000% HA MET 11 - HD3 PRO 52 36.16 +/- 4.57 0.000% * 0.5391% (0.61 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 2638 (4.29, 3.98, 51.93 ppm): 10 chemical-shift based assignments, quality = 0.896, support = 0.019, residual support = 0.019: HB THR 77 - HD2 PRO 52 11.14 +/- 0.89 62.935% * 16.2445% (0.92 0.02 0.02) = 64.664% kept HA ASP- 44 - HD2 PRO 52 12.80 +/- 0.72 27.960% * 17.2490% (0.98 0.02 0.02) = 30.505% kept T HA SER 85 - HD2 PRO 52 19.30 +/- 0.84 2.374% * 16.2445% (0.92 0.02 0.02) = 2.440% HA GLU- 79 - HD2 PRO 52 17.52 +/- 0.99 4.248% * 4.1485% (0.24 0.02 0.02) = 1.115% HA ILE 103 - HD2 PRO 52 22.62 +/- 1.14 0.935% * 13.7736% (0.78 0.02 0.02) = 0.815% HA ASP- 86 - HD2 PRO 52 22.65 +/- 0.79 0.899% * 4.1485% (0.24 0.02 0.02) = 0.236% HA MET 11 - HD2 PRO 52 34.75 +/- 4.56 0.104% * 17.5097% (1.00 0.02 0.02) = 0.115% HA GLU- 14 - HD2 PRO 52 28.79 +/- 1.84 0.229% * 2.8943% (0.16 0.02 0.02) = 0.042% HA THR 39 - HD2 PRO 52 28.70 +/- 0.69 0.218% * 2.8943% (0.16 0.02 0.02) = 0.040% HA ALA 12 - HD2 PRO 52 33.45 +/- 3.00 0.098% * 4.8928% (0.28 0.02 0.02) = 0.030% Distance limit 3.79 A violated in 20 structures by 6.66 A, eliminated. Peak unassigned. Peak 2639 (2.33, 3.84, 51.93 ppm): 4 chemical-shift based assignments, quality = 0.783, support = 5.93, residual support = 187.3: O HG2 PRO 52 - HD3 PRO 52 2.85 +/- 0.18 99.993% * 99.4087% (0.78 5.93 187.32) = 100.000% kept QG GLU- 114 - HD3 PRO 52 15.36 +/- 1.72 0.006% * 0.0705% (0.16 0.02 0.02) = 0.000% HB2 GLU- 79 - HD3 PRO 52 19.11 +/- 1.20 0.001% * 0.1010% (0.24 0.02 0.02) = 0.000% HG3 GLU- 25 - HD3 PRO 52 28.04 +/- 1.05 0.000% * 0.4199% (0.98 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2640 (2.08, 3.84, 51.93 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 6.6, residual support = 187.3: O HG3 PRO 52 - HD3 PRO 52 2.36 +/- 0.18 99.996% * 99.0963% (0.92 6.60 187.32) = 100.000% kept HG2 PRO 58 - HD3 PRO 52 12.96 +/- 0.60 0.004% * 0.3004% (0.92 0.02 0.02) = 0.000% HB2 GLU- 14 - HD3 PRO 52 29.59 +/- 2.26 0.000% * 0.2718% (0.84 0.02 0.02) = 0.000% HG2 MET 11 - HD3 PRO 52 36.51 +/- 4.50 0.000% * 0.2547% (0.78 0.02 0.02) = 0.000% HB2 PRO 68 - HD3 PRO 52 31.27 +/- 0.81 0.000% * 0.0767% (0.24 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2641 (1.85, 3.84, 51.93 ppm): 10 chemical-shift based assignments, quality = 0.278, support = 6.6, residual support = 187.3: O HB3 PRO 52 - HD3 PRO 52 3.59 +/- 0.18 98.288% * 93.9623% (0.28 6.60 187.32) = 99.983% kept HG2 ARG+ 54 - HD3 PRO 52 7.28 +/- 0.73 1.681% * 0.9042% (0.88 0.02 0.02) = 0.016% HB3 GLN 90 - HD3 PRO 52 16.86 +/- 1.24 0.010% * 0.5595% (0.55 0.02 0.02) = 0.000% QB LYS+ 81 - HD3 PRO 52 17.24 +/- 0.97 0.009% * 0.4401% (0.43 0.02 0.02) = 0.000% QB LYS+ 106 - HD3 PRO 52 17.16 +/- 1.25 0.009% * 0.3845% (0.38 0.02 0.02) = 0.000% HB3 ASP- 105 - HD3 PRO 52 23.23 +/- 1.19 0.001% * 0.8558% (0.84 0.02 0.02) = 0.000% HB ILE 103 - HD3 PRO 52 24.12 +/- 1.45 0.001% * 0.9458% (0.92 0.02 0.02) = 0.000% HG3 PRO 68 - HD3 PRO 52 29.42 +/- 1.09 0.000% * 0.9795% (0.96 0.02 0.02) = 0.000% QB LYS+ 33 - HD3 PRO 52 28.49 +/- 0.66 0.000% * 0.6834% (0.67 0.02 0.02) = 0.000% HG LEU 123 - HD3 PRO 52 26.15 +/- 1.23 0.001% * 0.2849% (0.28 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 2642 (8.10, 3.84, 51.93 ppm): 2 chemical-shift based assignments, quality = 0.325, support = 6.35, residual support = 34.5: HN CYS 53 - HD3 PRO 52 3.67 +/- 0.01 99.999% * 99.6375% (0.32 6.35 34.54) = 100.000% kept HN THR 26 - HD3 PRO 52 25.81 +/- 0.89 0.001% * 0.3625% (0.38 0.02 0.02) = 0.000% Distance limit 4.42 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 = 0.835, support = 3.39, residual support = 7.31: HN GLY 51 - HD3 PRO 52 2.71 +/- 0.27 99.998% * 99.4897% (0.84 3.39 7.31) = 100.000% kept HN VAL 107 - HD3 PRO 52 16.99 +/- 1.33 0.002% * 0.5103% (0.73 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 2644 (7.85, 3.98, 51.93 ppm): 4 chemical-shift based assignments, quality = 0.369, support = 0.02, residual support = 0.367: HN ARG+ 54 - HD2 PRO 52 4.79 +/- 0.09 79.710% * 12.6334% (0.32 0.02 0.02) = 72.333% kept HN PHE 55 - HD2 PRO 52 6.02 +/- 0.11 20.228% * 18.9413% (0.49 0.02 1.28) = 27.521% kept HN ASP- 62 - HD2 PRO 52 16.01 +/- 0.64 0.059% * 32.5034% (0.84 0.02 0.02) = 0.137% HN LEU 31 - HD2 PRO 52 25.63 +/- 0.75 0.003% * 35.9218% (0.92 0.02 0.02) = 0.009% Distance limit 3.89 A violated in 20 structures by 0.72 A, eliminated. Peak unassigned. Peak 2645 (8.10, 3.98, 51.93 ppm): 2 chemical-shift based assignments, quality = 0.325, support = 7.65, residual support = 34.5: HN CYS 53 - HD2 PRO 52 2.33 +/- 0.02 100.000% * 99.6985% (0.32 7.65 34.54) = 100.000% kept HN THR 26 - HD2 PRO 52 24.21 +/- 0.88 0.000% * 0.3015% (0.38 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 2647 (2.79, 3.34, 34.62 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 1.5, residual support = 8.76: QB CYS 50 - HB3 CYS 53 3.35 +/- 0.67 99.380% * 97.7552% (0.84 1.50 8.76) = 99.992% kept QE LYS+ 74 - HB3 CYS 53 9.20 +/- 1.19 0.520% * 1.3771% (0.88 0.02 0.02) = 0.007% HB3 ASP- 78 - HB3 CYS 53 12.04 +/- 1.40 0.099% * 0.4339% (0.28 0.02 0.02) = 0.000% HB3 ASN 69 - HB3 CYS 53 26.83 +/- 0.67 0.001% * 0.4339% (0.28 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 2648 (2.80, 3.83, 34.62 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 1.5, residual support = 8.76: T QB CYS 50 - HB2 CYS 53 2.86 +/- 0.65 99.846% * 96.9304% (0.84 1.50 8.76) = 99.998% kept QE LYS+ 74 - HB2 CYS 53 9.77 +/- 1.05 0.148% * 1.2111% (0.78 0.02 0.02) = 0.002% HB2 PHE 72 - HB2 CYS 53 16.33 +/- 0.54 0.006% * 0.4302% (0.28 0.02 0.02) = 0.000% HB3 ASN 69 - HB2 CYS 53 27.72 +/- 0.58 0.000% * 1.4283% (0.92 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 2650 (1.26, 4.17, 63.73 ppm): 7 chemical-shift based assignments, quality = 0.882, support = 0.02, residual support = 0.02: T QG2 ILE 56 - HA CYS 53 3.05 +/- 0.45 99.914% * 19.6244% (0.88 0.02 0.02) = 99.934% kept QB ALA 91 - HA CYS 53 11.13 +/- 0.55 0.068% * 17.4052% (0.78 0.02 0.02) = 0.060% QG2 THR 23 - HA CYS 53 14.53 +/- 0.63 0.013% * 3.6575% (0.16 0.02 0.02) = 0.002% QG2 THR 39 - HA CYS 53 19.83 +/- 0.67 0.002% * 17.4052% (0.78 0.02 0.02) = 0.002% QB ALA 34 - HA CYS 53 19.69 +/- 0.57 0.002% * 13.4876% (0.61 0.02 0.02) = 0.001% T HG13 ILE 19 - HA CYS 53 19.34 +/- 0.75 0.002% * 6.1828% (0.28 0.02 0.02) = 0.001% HG3 LYS+ 38 - HA CYS 53 30.72 +/- 0.67 0.000% * 22.2373% (1.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 1 structures by 0.04 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2651 (8.10, 4.17, 63.73 ppm): 2 chemical-shift based assignments, quality = 0.325, support = 4.55, residual support = 42.4: O HN CYS 53 - HA CYS 53 2.69 +/- 0.01 100.000% * 99.4942% (0.32 4.55 42.45) = 100.000% kept HN THR 26 - HA CYS 53 22.47 +/- 0.63 0.000% * 0.5058% (0.38 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 2652 (8.10, 3.83, 34.62 ppm): 2 chemical-shift based assignments, quality = 0.325, support = 4.68, residual support = 42.4: O HN CYS 53 - HB2 CYS 53 2.35 +/- 0.19 100.000% * 99.5085% (0.32 4.68 42.45) = 100.000% kept HN THR 26 - HB2 CYS 53 21.71 +/- 0.70 0.000% * 0.4915% (0.38 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 2653 (7.86, 3.83, 34.62 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.05, residual support = 30.1: HN ARG+ 54 - HB2 CYS 53 3.17 +/- 0.32 99.968% * 99.1733% (0.92 5.05 30.07) = 100.000% kept HN ASP- 62 - HB2 CYS 53 12.53 +/- 0.66 0.031% * 0.3754% (0.88 0.02 0.02) = 0.000% HN LEU 31 - HB2 CYS 53 23.26 +/- 0.47 0.001% * 0.3330% (0.78 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 CYS 53 29.58 +/- 0.41 0.000% * 0.1183% (0.28 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 2654 (7.87, 3.34, 34.62 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 5.21, residual support = 30.1: HN ARG+ 54 - HB3 CYS 53 3.99 +/- 0.31 99.841% * 99.3052% (0.73 5.21 30.07) = 100.000% kept HN ASP- 62 - HB3 CYS 53 11.88 +/- 0.76 0.154% * 0.1238% (0.24 0.02 0.02) = 0.000% HN LYS+ 38 - HB3 CYS 53 28.45 +/- 0.59 0.001% * 0.4847% (0.92 0.02 0.02) = 0.000% HN LEU 31 - HB3 CYS 53 22.23 +/- 0.63 0.004% * 0.0864% (0.16 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 2655 (1.61, 3.34, 43.59 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 5.01, residual support = 139.7: O T HG3 ARG+ 54 - HD2 ARG+ 54 2.94 +/- 0.09 100.000% * 99.8195% (0.73 5.01 139.72) = 100.000% kept HB3 LEU 123 - HD2 ARG+ 54 25.99 +/- 1.75 0.000% * 0.0902% (0.16 0.02 0.02) = 0.000% QD LYS+ 33 - HD2 ARG+ 54 29.42 +/- 1.65 0.000% * 0.0902% (0.16 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 2656 (3.35, 3.25, 43.59 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 3.93, residual support = 139.7: O T HD2 ARG+ 54 - HD3 ARG+ 54 1.75 +/- 0.00 99.880% * 99.0239% (0.73 3.93 139.72) = 100.000% kept HB3 CYS 53 - HD3 ARG+ 54 7.37 +/- 1.15 0.032% * 0.4207% (0.61 0.02 30.07) = 0.000% QB PHE 55 - HD3 ARG+ 54 6.28 +/- 0.91 0.088% * 0.1373% (0.20 0.02 3.02) = 0.000% HD3 PRO 93 - HD3 ARG+ 54 13.26 +/- 1.55 0.001% * 0.2252% (0.32 0.02 0.02) = 0.000% HD3 PRO 68 - HD3 ARG+ 54 24.97 +/- 1.75 0.000% * 0.1929% (0.28 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 = 0.995, support = 3.93, residual support = 139.7: O T HD3 ARG+ 54 - HD2 ARG+ 54 1.75 +/- 0.00 100.000% * 99.6302% (1.00 3.93 139.72) = 100.000% kept HB3 HIS 22 - HD2 ARG+ 54 27.11 +/- 1.90 0.000% * 0.3698% (0.73 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): 3 chemical-shift based assignments, quality = 0.726, support = 3.63, residual support = 139.7: O T HG3 ARG+ 54 - HD3 ARG+ 54 2.64 +/- 0.25 100.000% * 99.7509% (0.73 3.63 139.72) = 100.000% kept HB3 LEU 123 - HD3 ARG+ 54 26.58 +/- 1.58 0.000% * 0.1246% (0.16 0.02 0.02) = 0.000% QD LYS+ 33 - HD3 ARG+ 54 29.47 +/- 1.60 0.000% * 0.1246% (0.16 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 2659 (1.88, 3.25, 43.59 ppm): 12 chemical-shift based assignments, quality = 0.198, support = 4.08, residual support = 139.7: O HG2 ARG+ 54 - HD3 ARG+ 54 2.60 +/- 0.35 99.945% * 88.2804% (0.20 4.08 139.72) = 99.999% kept HB ILE 56 - HD3 ARG+ 54 9.63 +/- 0.55 0.051% * 2.1443% (0.98 0.02 0.02) = 0.001% HB2 MET 92 - HD3 ARG+ 54 16.81 +/- 1.47 0.002% * 0.7102% (0.32 0.02 0.02) = 0.000% QB LYS+ 106 - HD3 ARG+ 54 19.71 +/- 0.76 0.001% * 1.4591% (0.67 0.02 0.02) = 0.000% QB LYS+ 81 - HD3 ARG+ 54 21.00 +/- 1.53 0.000% * 1.3268% (0.61 0.02 0.02) = 0.000% HB3 GLN 90 - HD3 ARG+ 54 22.78 +/- 1.90 0.000% * 1.0648% (0.49 0.02 0.02) = 0.000% HB3 GLN 30 - HD3 ARG+ 54 27.18 +/- 1.65 0.000% * 1.1946% (0.55 0.02 0.02) = 0.000% HB3 ASP- 105 - HD3 ARG+ 54 24.19 +/- 0.87 0.000% * 0.5157% (0.24 0.02 0.02) = 0.000% QB LYS+ 33 - HD3 ARG+ 54 28.60 +/- 1.62 0.000% * 0.8210% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD3 ARG+ 54 34.18 +/- 1.40 0.000% * 1.8272% (0.84 0.02 0.02) = 0.000% HG3 PRO 68 - HD3 ARG+ 54 27.14 +/- 1.78 0.000% * 0.2961% (0.14 0.02 0.02) = 0.000% HB ILE 103 - HD3 ARG+ 54 27.06 +/- 1.08 0.000% * 0.3598% (0.16 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2660 (2.04, 3.25, 43.59 ppm): 7 chemical-shift based assignments, quality = 0.487, support = 3.71, residual support = 139.7: O HB2 ARG+ 54 - HD3 ARG+ 54 3.42 +/- 0.48 99.991% * 95.0224% (0.49 3.71 139.72) = 100.000% kept HB VAL 108 - HD3 ARG+ 54 19.87 +/- 1.45 0.005% * 0.6381% (0.61 0.02 0.02) = 0.000% HB ILE 119 - HD3 ARG+ 54 20.17 +/- 1.26 0.003% * 0.9712% (0.92 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 ARG+ 54 27.32 +/- 1.69 0.001% * 0.9712% (0.92 0.02 0.02) = 0.000% HG3 GLN 30 - HD3 ARG+ 54 27.46 +/- 1.70 0.001% * 0.9712% (0.92 0.02 0.02) = 0.000% HB3 PRO 68 - HD3 ARG+ 54 28.09 +/- 1.79 0.000% * 0.3948% (0.38 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 ARG+ 54 33.93 +/- 1.26 0.000% * 1.0312% (0.98 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 2661 (1.86, 1.60, 27.63 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 4.18, residual support = 139.7: O T HG2 ARG+ 54 - HG3 ARG+ 54 1.75 +/- 0.00 99.993% * 96.2107% (0.84 4.18 139.72) = 100.000% kept HB ILE 56 - HG3 ARG+ 54 9.08 +/- 0.93 0.007% * 0.2067% (0.38 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 ARG+ 54 19.30 +/- 0.76 0.000% * 0.5265% (0.96 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 ARG+ 54 20.79 +/- 0.90 0.000% * 0.5398% (0.98 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 ARG+ 54 22.82 +/- 1.06 0.000% * 0.5507% (1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 ARG+ 54 23.45 +/- 0.74 0.000% * 0.4860% (0.88 0.02 0.02) = 0.000% T HG3 PRO 68 - HG3 ARG+ 54 26.05 +/- 1.05 0.000% * 0.3999% (0.73 0.02 0.02) = 0.000% HB ILE 103 - HG3 ARG+ 54 26.52 +/- 0.83 0.000% * 0.4310% (0.78 0.02 0.02) = 0.000% QB LYS+ 33 - HG3 ARG+ 54 27.76 +/- 0.86 0.000% * 0.5398% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 ARG+ 54 33.19 +/- 0.67 0.000% * 0.1090% (0.20 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 2662 (2.03, 1.60, 27.63 ppm): 9 chemical-shift based assignments, quality = 0.511, support = 0.0195, residual support = 0.0195: HB2 LYS+ 111 - HG3 ARG+ 54 14.92 +/- 1.25 56.867% * 12.3528% (0.55 0.02 0.02) = 63.124% kept HB2 GLN 17 - HG3 ARG+ 54 18.40 +/- 1.52 18.725% * 9.7171% (0.43 0.02 0.02) = 16.350% kept HB ILE 119 - HG3 ARG+ 54 19.19 +/- 0.70 12.220% * 7.3440% (0.32 0.02 0.02) = 8.064% kept QB GLU- 15 - HG3 ARG+ 54 22.96 +/- 1.12 4.512% * 9.7171% (0.43 0.02 0.02) = 3.940% kept HB3 PRO 68 - HG3 ARG+ 54 26.97 +/- 0.91 1.631% * 21.6257% (0.96 0.02 0.02) = 3.170% kept HG3 GLN 30 - HG3 ARG+ 54 26.56 +/- 1.04 1.853% * 17.7056% (0.78 0.02 0.02) = 2.947% kept HB2 GLN 30 - HG3 ARG+ 54 26.42 +/- 0.95 1.917% * 7.3440% (0.32 0.02 0.02) = 1.265% HB3 GLU- 25 - HG3 ARG+ 54 26.90 +/- 1.43 1.799% * 4.4767% (0.20 0.02 0.02) = 0.724% HB3 GLU- 100 - HG3 ARG+ 54 33.07 +/- 0.45 0.476% * 9.7171% (0.43 0.02 0.02) = 0.416% Distance limit 3.48 A violated in 20 structures by 10.09 A, eliminated. Peak unassigned. Peak 2663 (4.11, 1.60, 27.63 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.57, residual support = 139.7: O HA ARG+ 54 - HG3 ARG+ 54 3.25 +/- 0.55 99.986% * 98.9461% (1.00 4.57 139.72) = 100.000% kept HA LEU 115 - HG3 ARG+ 54 15.92 +/- 0.95 0.012% * 0.1407% (0.32 0.02 0.02) = 0.000% HA LYS+ 81 - HG3 ARG+ 54 21.64 +/- 0.74 0.002% * 0.1627% (0.38 0.02 0.02) = 0.000% HA ALA 124 - HG3 ARG+ 54 29.74 +/- 0.82 0.000% * 0.4144% (0.96 0.02 0.02) = 0.000% HA ASN 28 - HG3 ARG+ 54 28.07 +/- 0.69 0.000% * 0.1627% (0.38 0.02 0.02) = 0.000% HA ALA 34 - HG3 ARG+ 54 29.84 +/- 0.62 0.000% * 0.0713% (0.16 0.02 0.02) = 0.000% HA GLU- 36 - HG3 ARG+ 54 36.05 +/- 0.56 0.000% * 0.1022% (0.24 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2665 (3.26, 1.60, 27.63 ppm): 2 chemical-shift based assignments, quality = 0.546, support = 3.63, residual support = 139.7: O T HD3 ARG+ 54 - HG3 ARG+ 54 2.64 +/- 0.25 100.000% * 99.8636% (0.55 3.63 139.72) = 100.000% kept HB3 HIS 22 - HG3 ARG+ 54 26.11 +/- 1.29 0.000% * 0.1364% (0.14 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 2666 (3.35, 1.60, 27.63 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 5.01, residual support = 139.7: O T HD2 ARG+ 54 - HG3 ARG+ 54 2.94 +/- 0.09 92.904% * 99.2325% (0.73 5.01 139.72) = 99.990% kept QB PHE 55 - HG3 ARG+ 54 5.94 +/- 1.25 6.312% * 0.1079% (0.20 0.02 3.02) = 0.007% HB3 CYS 53 - HG3 ARG+ 54 6.90 +/- 0.86 0.773% * 0.3308% (0.61 0.02 30.07) = 0.003% HD3 PRO 93 - HG3 ARG+ 54 13.42 +/- 0.94 0.011% * 0.1771% (0.32 0.02 0.02) = 0.000% HD3 PRO 68 - HG3 ARG+ 54 23.87 +/- 0.97 0.000% * 0.1516% (0.28 0.02 0.02) = 0.000% Distance limit 3.57 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 = 0.726, support = 6.56, residual support = 139.7: HN ARG+ 54 - HG3 ARG+ 54 3.69 +/- 0.44 99.921% * 99.4471% (0.73 6.56 139.72) = 100.000% kept HN ASP- 62 - HG3 ARG+ 54 12.79 +/- 0.70 0.078% * 0.0985% (0.24 0.02 0.02) = 0.000% HN LYS+ 38 - HG3 ARG+ 54 33.09 +/- 0.55 0.000% * 0.3857% (0.92 0.02 0.02) = 0.000% HN LEU 31 - HG3 ARG+ 54 27.65 +/- 0.66 0.001% * 0.0687% (0.16 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 2668 (1.61, 1.86, 27.63 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 4.18, residual support = 139.7: O T HG3 ARG+ 54 - HG2 ARG+ 54 1.75 +/- 0.00 97.845% * 99.6017% (0.73 4.18 139.72) = 99.999% kept T HB3 LEU 123 - HG3 PRO 68 3.70 +/- 0.68 2.155% * 0.0285% (0.04 0.02 1.18) = 0.001% T QD LYS+ 33 - HG3 PRO 68 16.80 +/- 1.57 0.000% * 0.0285% (0.04 0.02 0.02) = 0.000% T HB3 LEU 123 - HG2 ARG+ 54 25.11 +/- 0.88 0.000% * 0.1079% (0.16 0.02 0.02) = 0.000% T HG3 ARG+ 54 - HG3 PRO 68 26.05 +/- 1.05 0.000% * 0.1257% (0.19 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 ARG+ 54 27.99 +/- 1.35 0.000% * 0.1079% (0.16 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 2669 (2.02, 1.86, 27.63 ppm): 18 chemical-shift based assignments, quality = 0.0879, support = 2.91, residual support = 30.5: O HG2 PRO 68 - HG3 PRO 68 1.75 +/- 0.00 83.863% * 22.0105% (0.04 3.30 30.54) = 66.448% kept O HB3 PRO 68 - HG3 PRO 68 2.31 +/- 0.00 16.134% * 57.7691% (0.18 2.13 30.54) = 33.552% kept QB GLU- 15 - HG3 PRO 68 11.20 +/- 0.94 0.001% * 0.8074% (0.26 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG2 ARG+ 54 14.45 +/- 1.31 0.000% * 3.0595% (1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 ARG+ 54 18.21 +/- 1.77 0.000% * 3.0595% (1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG2 ARG+ 54 15.08 +/- 1.18 0.000% * 0.9983% (0.32 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 PRO 68 14.55 +/- 0.73 0.000% * 0.8074% (0.26 0.02 0.02) = 0.000% QB GLU- 15 - HG2 ARG+ 54 22.75 +/- 1.28 0.000% * 3.0595% (1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG3 PRO 68 16.72 +/- 0.77 0.000% * 0.2634% (0.09 0.02 0.02) = 0.000% HB ILE 19 - HG2 ARG+ 54 20.38 +/- 1.58 0.000% * 0.7249% (0.24 0.02 0.02) = 0.000% HB ILE 19 - HG3 PRO 68 16.04 +/- 0.41 0.000% * 0.1913% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG3 PRO 68 21.04 +/- 0.91 0.000% * 0.8074% (0.26 0.02 0.02) = 0.000% HB3 GLU- 25 - HG2 ARG+ 54 26.12 +/- 1.76 0.000% * 2.5683% (0.84 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 ARG+ 54 26.65 +/- 0.86 0.000% * 2.0509% (0.67 0.02 0.02) = 0.000% HG3 GLN 30 - HG3 PRO 68 18.43 +/- 0.64 0.000% * 0.1335% (0.04 0.02 0.02) = 0.000% HG3 GLN 30 - HG2 ARG+ 54 25.79 +/- 1.34 0.000% * 0.5057% (0.16 0.02 0.02) = 0.000% HB3 GLU- 25 - HG3 PRO 68 26.91 +/- 0.56 0.000% * 0.6778% (0.22 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 ARG+ 54 25.92 +/- 0.83 0.000% * 0.5057% (0.16 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.00 A, kept. Peak 2670 (3.35, 1.86, 27.63 ppm): 10 chemical-shift based assignments, quality = 0.597, support = 5.22, residual support = 118.2: O T HD2 ARG+ 54 - HG2 ARG+ 54 2.79 +/- 0.15 23.350% * 91.8749% (0.73 5.46 139.72) = 80.264% kept O HD3 PRO 68 - HG3 PRO 68 2.30 +/- 0.00 72.729% * 7.2462% (0.07 4.26 30.54) = 19.718% kept QB PHE 55 - HG2 ARG+ 54 5.46 +/- 1.46 3.309% * 0.0917% (0.20 0.02 3.02) = 0.011% HB3 CYS 53 - HG2 ARG+ 54 5.85 +/- 0.97 0.609% * 0.2810% (0.61 0.02 30.07) = 0.006% HD3 PRO 93 - HG2 ARG+ 54 12.31 +/- 0.90 0.003% * 0.1504% (0.32 0.02 0.02) = 0.000% HD3 PRO 68 - HG2 ARG+ 54 23.48 +/- 0.89 0.000% * 0.1288% (0.28 0.02 0.02) = 0.000% HB3 CYS 53 - HG3 PRO 68 23.95 +/- 1.05 0.000% * 0.0742% (0.16 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG3 PRO 68 26.62 +/- 1.98 0.000% * 0.0888% (0.19 0.02 0.02) = 0.000% QB PHE 55 - HG3 PRO 68 22.14 +/- 0.87 0.000% * 0.0242% (0.05 0.02 0.02) = 0.000% HD3 PRO 93 - HG3 PRO 68 27.65 +/- 0.91 0.000% * 0.0397% (0.09 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 2671 (3.27, 1.86, 27.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2672 (4.11, 1.86, 27.63 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.62, residual support = 139.7: O T HA ARG+ 54 - HG2 ARG+ 54 2.85 +/- 0.48 96.869% * 98.5762% (1.00 4.62 139.72) = 99.996% kept HA ALA 124 - HG3 PRO 68 6.07 +/- 0.89 3.102% * 0.1076% (0.25 0.02 0.02) = 0.003% T HA LEU 115 - HG2 ARG+ 54 15.19 +/- 0.87 0.008% * 0.1385% (0.32 0.02 0.02) = 0.000% T HA LEU 115 - HG3 PRO 68 15.32 +/- 0.84 0.006% * 0.0366% (0.09 0.02 0.02) = 0.000% HA ALA 34 - HG3 PRO 68 14.21 +/- 0.69 0.010% * 0.0185% (0.04 0.02 0.02) = 0.000% T HA LYS+ 81 - HG2 ARG+ 54 20.58 +/- 1.15 0.001% * 0.1601% (0.38 0.02 0.02) = 0.000% HA GLU- 36 - HG3 PRO 68 18.64 +/- 0.70 0.002% * 0.0265% (0.06 0.02 0.02) = 0.000% HA ALA 124 - HG2 ARG+ 54 29.20 +/- 0.76 0.000% * 0.4079% (0.96 0.02 0.02) = 0.000% T HA ARG+ 54 - HG3 PRO 68 23.52 +/- 0.81 0.000% * 0.1126% (0.26 0.02 0.02) = 0.000% HA ASN 28 - HG2 ARG+ 54 27.13 +/- 1.14 0.000% * 0.1601% (0.38 0.02 0.02) = 0.000% HA ASN 28 - HG3 PRO 68 22.80 +/- 0.88 0.001% * 0.0423% (0.10 0.02 0.02) = 0.000% HA ALA 34 - HG2 ARG+ 54 29.08 +/- 0.97 0.000% * 0.0702% (0.16 0.02 0.02) = 0.000% T HA LYS+ 81 - HG3 PRO 68 27.53 +/- 1.04 0.000% * 0.0423% (0.10 0.02 0.02) = 0.000% HA GLU- 36 - HG2 ARG+ 54 35.24 +/- 0.89 0.000% * 0.1006% (0.24 0.02 0.02) = 0.000% Distance limit 4.08 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 = 0.726, support = 6.84, residual support = 139.7: HN ARG+ 54 - HG2 ARG+ 54 2.81 +/- 0.64 99.947% * 99.2550% (0.73 6.84 139.72) = 100.000% kept HN ASP- 62 - HG2 ARG+ 54 12.50 +/- 0.79 0.027% * 0.0942% (0.24 0.02 0.02) = 0.000% HN LYS+ 38 - HG3 PRO 68 15.03 +/- 0.68 0.008% * 0.0974% (0.24 0.02 0.02) = 0.000% HN ASP- 62 - HG3 PRO 68 13.45 +/- 0.52 0.015% * 0.0249% (0.06 0.02 0.02) = 0.000% HN LEU 31 - HG3 PRO 68 19.34 +/- 0.80 0.002% * 0.0173% (0.04 0.02 0.02) = 0.000% HN LYS+ 38 - HG2 ARG+ 54 32.32 +/- 0.80 0.000% * 0.3689% (0.92 0.02 0.02) = 0.000% HN ARG+ 54 - HG3 PRO 68 25.32 +/- 0.84 0.000% * 0.0766% (0.19 0.02 0.02) = 0.000% HN LEU 31 - HG2 ARG+ 54 26.77 +/- 1.08 0.000% * 0.0657% (0.16 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2674 (1.63, 1.95, 30.44 ppm): 5 chemical-shift based assignments, quality = 0.911, support = 0.0197, residual support = 0.0197: QB ALA 57 - HB3 ARG+ 54 6.25 +/- 0.14 98.325% * 21.9158% (0.92 0.02 0.02) = 98.651% kept HD3 LYS+ 111 - HB3 ARG+ 54 14.08 +/- 1.19 0.877% * 22.6965% (0.96 0.02 0.02) = 0.911% HD2 LYS+ 74 - HB3 ARG+ 54 14.33 +/- 1.07 0.765% * 11.5561% (0.49 0.02 0.02) = 0.404% HB3 LEU 123 - HB3 ARG+ 54 25.30 +/- 0.86 0.023% * 21.9158% (0.92 0.02 0.02) = 0.023% QD LYS+ 33 - HB3 ARG+ 54 28.87 +/- 0.67 0.010% * 21.9158% (0.92 0.02 0.02) = 0.010% Distance limit 3.28 A violated in 20 structures by 2.97 A, eliminated. Peak unassigned. Peak 2675 (7.87, 1.95, 30.44 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 4.51, residual support = 139.7: O HN ARG+ 54 - HB3 ARG+ 54 2.66 +/- 0.55 99.983% * 99.1982% (0.73 4.51 139.72) = 100.000% kept HN ASP- 62 - HB3 ARG+ 54 12.89 +/- 0.52 0.017% * 0.1428% (0.24 0.02 0.02) = 0.000% HN LYS+ 38 - HB3 ARG+ 54 33.05 +/- 0.46 0.000% * 0.5593% (0.92 0.02 0.02) = 0.000% HN LEU 31 - HB3 ARG+ 54 27.69 +/- 0.54 0.000% * 0.0997% (0.16 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 2676 (7.87, 2.05, 30.44 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 6.25, residual support = 139.7: O HN ARG+ 54 - HB2 ARG+ 54 3.07 +/- 0.60 99.963% * 99.4203% (0.73 6.25 139.72) = 100.000% kept HN ASP- 62 - HB2 ARG+ 54 12.56 +/- 0.56 0.037% * 0.1033% (0.24 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 ARG+ 54 32.96 +/- 0.53 0.000% * 0.4044% (0.92 0.02 0.02) = 0.000% HN LEU 31 - HB2 ARG+ 54 27.71 +/- 0.62 0.000% * 0.0720% (0.16 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.01 A, kept. Peak 2677 (7.27, 4.11, 59.18 ppm): 6 chemical-shift based assignments, quality = 0.0999, support = 1.5, residual support = 28.5: QE PHE 59 - HA LEU 115 3.82 +/- 0.18 98.665% * 78.5676% (0.10 1.50 28.54) = 99.965% kept QE PHE 59 - HA ARG+ 54 10.73 +/- 0.37 0.211% * 6.3604% (0.61 0.02 0.02) = 0.017% QD PHE 60 - HA ARG+ 54 10.60 +/- 0.59 0.243% * 2.9156% (0.28 0.02 0.02) = 0.009% QD PHE 60 - HA LEU 115 8.63 +/- 0.42 0.801% * 0.4802% (0.05 0.02 0.02) = 0.005% HN LYS+ 66 - HA ARG+ 54 16.46 +/- 0.40 0.016% * 10.0250% (0.96 0.02 0.02) = 0.002% HN LYS+ 66 - HA LEU 115 13.06 +/- 0.37 0.064% * 1.6511% (0.16 0.02 0.02) = 0.001% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 2678 (7.86, 4.11, 59.18 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 6.3, residual support = 139.7: O HN ARG+ 54 - HA ARG+ 54 2.74 +/- 0.04 99.913% * 99.1761% (0.92 6.30 139.72) = 100.000% kept HN ASP- 62 - HA ARG+ 54 10.37 +/- 0.42 0.035% * 0.3010% (0.88 0.02 0.02) = 0.000% HN ASP- 62 - HA LEU 115 9.93 +/- 0.26 0.044% * 0.0496% (0.15 0.02 0.02) = 0.000% HN ARG+ 54 - HA LEU 115 13.96 +/- 0.61 0.006% * 0.0519% (0.15 0.02 0.02) = 0.000% HN LEU 31 - HA ARG+ 54 25.32 +/- 0.56 0.000% * 0.2670% (0.78 0.02 0.02) = 0.000% HN LEU 31 - HA LEU 115 20.97 +/- 0.30 0.000% * 0.0440% (0.13 0.02 0.02) = 0.000% HN LYS+ 38 - HA LEU 115 22.58 +/- 0.31 0.000% * 0.0156% (0.05 0.02 0.02) = 0.000% HN LYS+ 38 - HA ARG+ 54 30.50 +/- 0.48 0.000% * 0.0948% (0.28 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 2679 (7.61, 3.33, 38.95 ppm): 4 chemical-shift based assignments, quality = 0.278, support = 3.08, residual support = 10.7: HN ILE 56 - QB PHE 55 3.26 +/- 0.26 99.972% * 95.4948% (0.28 3.08 10.70) = 100.000% kept HN LEU 63 - QB PHE 55 13.03 +/- 0.47 0.026% * 0.9582% (0.43 0.02 0.02) = 0.000% HZ2 TRP 87 - QB PHE 55 20.07 +/- 0.53 0.002% * 1.4878% (0.67 0.02 0.02) = 0.000% HD21 ASN 28 - QB PHE 55 26.82 +/- 0.54 0.000% * 2.0592% (0.92 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 2680 (7.85, 3.33, 38.95 ppm): 4 chemical-shift based assignments, quality = 0.487, support = 2.0, residual support = 14.3: O HN PHE 55 - QB PHE 55 2.03 +/- 0.08 98.964% * 95.8962% (0.49 2.00 14.27) = 99.993% kept HN ARG+ 54 - QB PHE 55 4.35 +/- 0.13 1.033% * 0.6396% (0.32 0.02 3.02) = 0.007% HN ASP- 62 - QB PHE 55 11.75 +/- 0.39 0.003% * 1.6456% (0.84 0.02 0.02) = 0.000% HN LEU 31 - QB PHE 55 24.65 +/- 0.39 0.000% * 1.8187% (0.92 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 2681 (7.29, 3.33, 38.95 ppm): 3 chemical-shift based assignments, quality = 0.779, support = 0.0196, residual support = 0.0196: QD PHE 60 - QB PHE 55 11.67 +/- 0.37 86.601% * 41.2332% (0.78 0.02 0.02) = 93.045% kept HN LYS+ 81 - QB PHE 55 19.86 +/- 0.95 3.851% * 51.6373% (0.98 0.02 0.02) = 5.181% kept HN LYS+ 66 - QB PHE 55 16.88 +/- 0.50 9.549% * 7.1295% (0.14 0.02 0.02) = 1.774% Distance limit 3.45 A violated in 20 structures by 8.13 A, eliminated. Peak unassigned. Peak 2682 (7.61, 1.88, 41.57 ppm): 3 chemical-shift based assignments, quality = 0.42, support = 0.0196, residual support = 0.0196: QE PHE 60 - HB ILE 56 12.49 +/- 0.48 92.421% * 12.8689% (0.28 0.02 0.02) = 77.443% kept HZ2 TRP 87 - HB ILE 56 19.37 +/- 0.49 6.778% * 46.2848% (1.00 0.02 0.02) = 20.427% kept HD21 ASN 28 - HB ILE 56 27.68 +/- 0.58 0.801% * 40.8462% (0.88 0.02 0.02) = 2.130% Distance limit 3.42 A violated in 20 structures by 8.92 A, eliminated. Peak unassigned. Peak 2683 (7.34, 1.88, 41.57 ppm): 6 chemical-shift based assignments, quality = 0.497, support = 1.22, residual support = 4.28: QE PHE 95 - HB ILE 56 4.48 +/- 0.32 55.795% * 58.8542% (0.67 0.75 1.26) = 67.994% kept QD PHE 55 - HB ILE 56 4.68 +/- 0.77 44.054% * 35.0818% (0.14 2.20 10.70) = 32.001% kept HD1 TRP 49 - HB ILE 56 12.68 +/- 1.05 0.131% * 1.2850% (0.55 0.02 0.02) = 0.003% HN LEU 67 - HB ILE 56 17.53 +/- 0.35 0.014% * 2.3065% (0.98 0.02 0.02) = 0.001% HN THR 23 - HB ILE 56 22.04 +/- 0.46 0.004% * 1.7087% (0.73 0.02 0.02) = 0.000% HD2 HIS 22 - HB ILE 56 25.13 +/- 0.49 0.002% * 0.7639% (0.32 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 2684 (0.80, 1.88, 41.57 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 3.24, residual support = 85.9: O T QD1 ILE 56 - HB ILE 56 2.03 +/- 0.11 99.999% * 98.9315% (0.73 3.24 85.88) = 100.000% kept HG3 LYS+ 121 - HB ILE 56 17.89 +/- 0.67 0.000% * 0.6576% (0.78 0.02 0.02) = 0.000% QD2 LEU 73 - HB ILE 56 15.64 +/- 0.85 0.001% * 0.2728% (0.32 0.02 0.02) = 0.000% HG LEU 31 - HB ILE 56 23.11 +/- 0.50 0.000% * 0.1382% (0.16 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2685 (0.80, 1.72, 31.79 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 3.07, residual support = 85.9: O T QD1 ILE 56 - QG1 ILE 56 1.90 +/- 0.01 99.998% * 98.8724% (0.73 3.07 85.88) = 100.000% kept HG3 LYS+ 121 - QG1 ILE 56 13.94 +/- 0.56 0.001% * 0.6939% (0.78 0.02 0.02) = 0.000% QD2 LEU 73 - QG1 ILE 56 12.32 +/- 0.80 0.001% * 0.2878% (0.32 0.02 0.02) = 0.000% HG LEU 31 - QG1 ILE 56 18.81 +/- 0.47 0.000% * 0.1458% (0.16 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 2686 (1.28, 0.79, 15.02 ppm): 4 chemical-shift based assignments, quality = 0.482, support = 3.88, residual support = 85.9: T QG2 ILE 56 - QD1 ILE 56 3.00 +/- 0.21 99.990% * 98.0864% (0.48 3.88 85.88) = 100.000% kept QG2 THR 23 - QD1 ILE 56 15.42 +/- 0.38 0.006% * 0.8841% (0.84 0.02 0.02) = 0.000% T QB ALA 34 - QD1 ILE 56 16.22 +/- 0.47 0.004% * 0.7724% (0.74 0.02 0.02) = 0.000% HG3 LYS+ 38 - QD1 ILE 56 24.10 +/- 0.56 0.000% * 0.2571% (0.25 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2687 (1.43, 0.79, 15.02 ppm): 8 chemical-shift based assignments, quality = 0.691, support = 1.55, residual support = 5.03: QB ALA 110 - QD1 ILE 56 3.19 +/- 0.21 99.631% * 92.5302% (0.69 1.55 5.03) = 99.994% kept QB ALA 61 - QD1 ILE 56 8.52 +/- 0.33 0.296% * 1.5209% (0.88 0.02 0.02) = 0.005% QG LYS+ 66 - QD1 ILE 56 11.95 +/- 0.63 0.040% * 1.1099% (0.64 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 ILE 56 14.63 +/- 0.42 0.012% * 1.4612% (0.84 0.02 0.02) = 0.000% HG LEU 80 - QD1 ILE 56 16.00 +/- 1.23 0.007% * 1.2767% (0.74 0.02 0.02) = 0.000% HG12 ILE 19 - QD1 ILE 56 17.08 +/- 0.69 0.005% * 1.0195% (0.59 0.02 0.02) = 0.000% HG LEU 73 - QD1 ILE 56 16.32 +/- 1.11 0.007% * 0.6566% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 ILE 56 20.10 +/- 1.29 0.002% * 0.4250% (0.25 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.01 A, kept. Peak 2688 (1.71, 0.79, 15.02 ppm): 5 chemical-shift based assignments, quality = 0.691, support = 3.07, residual support = 85.9: O T QG1 ILE 56 - QD1 ILE 56 1.90 +/- 0.01 99.996% * 98.3335% (0.69 3.07 85.88) = 100.000% kept QD LYS+ 106 - QD1 ILE 56 10.84 +/- 0.76 0.003% * 0.4467% (0.48 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 ILE 56 15.75 +/- 0.72 0.000% * 0.4962% (0.54 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 ILE 56 16.82 +/- 0.90 0.000% * 0.4962% (0.54 0.02 0.02) = 0.000% T HB2 LEU 73 - QD1 ILE 56 16.38 +/- 0.34 0.000% * 0.2274% (0.25 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 2689 (1.89, 0.79, 15.02 ppm): 5 chemical-shift based assignments, quality = 0.482, support = 3.24, residual support = 85.9: O T HB ILE 56 - QD1 ILE 56 2.03 +/- 0.11 99.912% * 96.1710% (0.48 3.24 85.88) = 99.999% kept HB3 PRO 58 - QD1 ILE 56 6.76 +/- 0.30 0.083% * 0.8500% (0.69 0.02 0.02) = 0.001% HB2 MET 92 - QD1 ILE 56 11.40 +/- 1.40 0.005% * 1.0645% (0.87 0.02 0.02) = 0.000% T HB3 GLN 30 - QD1 ILE 56 19.84 +/- 0.57 0.000% * 1.0645% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD1 ILE 56 22.43 +/- 0.71 0.000% * 0.8500% (0.69 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 2690 (3.46, 0.79, 15.02 ppm): 2 chemical-shift based assignments, quality = 0.589, support = 1.22, residual support = 6.83: T HA LYS+ 112 - QD1 ILE 56 2.29 +/- 0.40 99.994% * 99.3236% (0.59 1.22 6.83) = 100.000% kept HB2 HIS 122 - QD1 ILE 56 12.38 +/- 0.57 0.006% * 0.6764% (0.25 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 2691 (4.46, 0.79, 15.02 ppm): 3 chemical-shift based assignments, quality = 0.865, support = 2.96, residual support = 5.02: HA ALA 110 - QD1 ILE 56 2.71 +/- 0.44 95.816% * 98.9830% (0.87 2.96 5.03) = 99.982% kept HA PHE 55 - QD1 ILE 56 4.96 +/- 0.52 4.181% * 0.4142% (0.54 0.02 10.70) = 0.018% HA GLN 90 - QD1 ILE 56 16.13 +/- 0.59 0.003% * 0.6027% (0.78 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 1 structures by 0.04 A, kept. Peak 2692 (6.90, 0.79, 15.02 ppm): 1 chemical-shift based assignment, quality = 0.641, support = 0.02, residual support = 0.02: HN LYS+ 65 - QD1 ILE 56 11.93 +/- 0.24 100.000% *100.0000% (0.64 0.02 0.02) = 100.000% kept Distance limit 3.58 A violated in 20 structures by 8.35 A, eliminated. Peak unassigned. Peak 2693 (7.23, 0.79, 15.02 ppm): 2 chemical-shift based assignments, quality = 0.652, support = 0.02, residual support = 0.02: HN HIS 122 - QD1 ILE 56 12.27 +/- 0.60 89.540% * 46.5057% (0.64 0.02 0.02) = 88.155% kept HH2 TRP 87 - QD1 ILE 56 17.59 +/- 0.61 10.460% * 53.4943% (0.74 0.02 0.02) = 11.845% kept Distance limit 3.68 A violated in 20 structures by 8.36 A, eliminated. Peak unassigned. Peak 2694 (7.39, 0.79, 15.02 ppm): 2 chemical-shift based assignments, quality = 0.145, support = 2.97, residual support = 14.1: HN ALA 57 - QD1 ILE 56 3.82 +/- 0.20 99.990% * 96.3613% (0.15 2.97 14.13) = 100.000% kept HE21 GLN 90 - QD1 ILE 56 18.47 +/- 1.39 0.010% * 3.6387% (0.81 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.02 A, kept. Peak 2695 (7.61, 0.79, 15.02 ppm): 3 chemical-shift based assignments, quality = 0.364, support = 0.0196, residual support = 0.0196: QE PHE 60 - QD1 ILE 56 10.28 +/- 0.58 92.964% * 12.8689% (0.25 0.02 0.02) = 78.793% kept HZ2 TRP 87 - QD1 ILE 56 16.12 +/- 0.57 6.362% * 46.2848% (0.88 0.02 0.02) = 19.395% kept HD21 ASN 28 - QD1 ILE 56 23.52 +/- 0.58 0.673% * 40.8462% (0.78 0.02 0.02) = 1.811% Distance limit 3.74 A violated in 20 structures by 6.42 A, eliminated. Peak unassigned. Peak 2696 (8.51, 0.79, 15.02 ppm): 2 chemical-shift based assignments, quality = 0.208, support = 1.74, residual support = 6.83: HN LYS+ 112 - QD1 ILE 56 2.31 +/- 0.54 99.997% * 98.2001% (0.21 1.74 6.83) = 100.000% kept HN ASP- 78 - QD1 ILE 56 15.48 +/- 0.52 0.003% * 1.7999% (0.33 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2697 (3.18, 1.72, 31.79 ppm): 1 chemical-shift based assignment, quality = 0.278, support = 0.02, residual support = 1.26: HB2 PHE 95 - QG1 ILE 56 5.89 +/- 0.48 100.000% *100.0000% (0.28 0.02 1.26) = 100.000% kept Distance limit 3.89 A violated in 20 structures by 2.00 A, eliminated. Peak unassigned. Peak 2698 (3.35, 1.72, 31.79 ppm): 5 chemical-shift based assignments, quality = 0.479, support = 0.02, residual support = 7.07: QB PHE 55 - QG1 ILE 56 5.20 +/- 0.34 81.998% * 11.1712% (0.32 0.02 10.70) = 66.002% kept HB3 CYS 53 - QG1 ILE 56 7.21 +/- 0.30 12.418% * 26.9326% (0.78 0.02 0.02) = 24.098% kept HD2 ARG+ 54 - QG1 ILE 56 9.58 +/- 0.94 3.240% * 30.3664% (0.88 0.02 0.02) = 7.088% kept HD3 PRO 93 - QG1 ILE 56 9.58 +/- 0.62 2.223% * 16.7490% (0.49 0.02 0.02) = 2.682% kept HD3 PRO 68 - QG1 ILE 56 15.48 +/- 0.46 0.122% * 14.7809% (0.43 0.02 0.02) = 0.130% Distance limit 4.32 A violated in 18 structures by 0.69 A, eliminated. Peak unassigned. Peak 2699 (6.90, 1.72, 31.79 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 0.02, residual support = 0.02: HN LYS+ 65 - QG1 ILE 56 11.99 +/- 0.28 100.000% *100.0000% (0.73 0.02 0.02) = 100.000% kept Distance limit 4.17 A violated in 20 structures by 7.82 A, eliminated. Peak unassigned. Peak 2700 (7.21, 1.72, 31.79 ppm): 2 chemical-shift based assignments, quality = 0.148, support = 0.02, residual support = 0.02: HN HIS 122 - QG1 ILE 56 12.75 +/- 0.36 85.597% * 40.6127% (0.14 0.02 0.02) = 80.254% kept HH2 TRP 87 - QG1 ILE 56 17.20 +/- 0.50 14.403% * 59.3873% (0.20 0.02 0.02) = 19.746% kept Distance limit 3.93 A violated in 20 structures by 8.50 A, eliminated. Peak unassigned. Peak 2701 (7.61, 4.38, 60.23 ppm): 3 chemical-shift based assignments, quality = 0.357, support = 0.0197, residual support = 0.0197: QE PHE 60 - HA ILE 56 10.99 +/- 0.37 96.045% * 12.8689% (0.28 0.02 0.02) = 87.250% kept HZ2 TRP 87 - HA ILE 56 19.14 +/- 0.43 3.508% * 46.2848% (1.00 0.02 0.02) = 11.462% kept HD21 ASN 28 - HA ILE 56 26.98 +/- 0.55 0.447% * 40.8462% (0.88 0.02 0.02) = 1.288% Distance limit 3.61 A violated in 20 structures by 7.32 A, eliminated. Peak unassigned. Peak 2702 (3.81, 1.64, 16.31 ppm): 3 chemical-shift based assignments, quality = 0.882, support = 4.95, residual support = 21.4: T HD2 PRO 58 - QB ALA 57 2.39 +/- 0.16 99.998% * 99.1213% (0.88 4.95 21.45) = 100.000% kept T HA VAL 83 - QB ALA 57 14.75 +/- 0.56 0.002% * 0.4338% (0.96 0.02 0.02) = 0.000% HA GLU- 100 - QB ALA 57 19.62 +/- 0.46 0.000% * 0.4448% (0.98 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 2703 (7.44, 1.64, 16.31 ppm): 3 chemical-shift based assignments, quality = 0.417, support = 0.02, residual support = 0.02: HN ALA 120 - QB ALA 57 12.69 +/- 0.38 61.043% * 19.4192% (0.28 0.02 0.02) = 45.474% kept HE21 GLN 17 - QB ALA 57 14.30 +/- 0.88 31.251% * 33.9966% (0.49 0.02 0.02) = 40.755% kept HN ALA 124 - QB ALA 57 17.91 +/- 0.35 7.706% * 46.5842% (0.67 0.02 0.02) = 13.771% kept Distance limit 3.04 A violated in 20 structures by 8.63 A, eliminated. Peak unassigned. Peak 2704 (7.42, 4.26, 57.40 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 3.73, residual support = 17.1: O HN ALA 57 - HA ALA 57 2.53 +/- 0.05 99.979% * 97.5563% (0.28 3.73 17.12) = 100.000% kept HE21 GLN 116 - HA ALA 57 11.04 +/- 0.73 0.015% * 0.7063% (0.38 0.02 0.02) = 0.000% HN ALA 120 - HA ALA 57 12.89 +/- 0.48 0.006% * 1.7373% (0.92 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2705 (1.65, 4.26, 57.40 ppm): 7 chemical-shift based assignments, quality = 0.236, support = 2.81, residual support = 17.1: O T QB ALA 57 - HA ALA 57 2.14 +/- 0.01 99.951% * 90.2443% (0.24 2.81 17.12) = 99.999% kept HD2 LYS+ 74 - HA ALA 57 8.34 +/- 1.35 0.042% * 1.8179% (0.67 0.02 0.02) = 0.001% QD LYS+ 65 - HA ALA 57 12.36 +/- 0.62 0.003% * 2.1333% (0.78 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA ALA 57 14.94 +/- 0.35 0.001% * 2.2766% (0.84 0.02 0.02) = 0.000% HB VAL 83 - HA ALA 57 14.97 +/- 0.55 0.001% * 1.8179% (0.67 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA ALA 57 13.21 +/- 0.61 0.002% * 0.5394% (0.20 0.02 0.02) = 0.000% QD LYS+ 38 - HA ALA 57 22.41 +/- 0.33 0.000% * 1.1708% (0.43 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 2706 (8.06, 2.35, 31.07 ppm): 3 chemical-shift based assignments, quality = 0.733, support = 0.02, residual support = 0.02: HN SER 85 - HB2 PRO 58 22.76 +/- 0.61 44.158% * 34.8207% (0.61 0.02 0.02) = 49.601% kept HN GLN 32 - HB2 PRO 58 25.41 +/- 0.45 22.733% * 57.4097% (1.00 0.02 0.02) = 42.101% kept HN ALA 34 - HB2 PRO 58 23.88 +/- 0.45 33.109% * 7.7696% (0.14 0.02 0.02) = 8.298% kept Distance limit 4.18 A violated in 20 structures by 15.66 A, eliminated. Peak unassigned. Peak 2707 (7.26, 1.89, 31.07 ppm): 3 chemical-shift based assignments, quality = 0.325, support = 6.07, residual support = 30.9: O HN PHE 59 - HB3 PRO 58 3.65 +/- 0.06 98.767% * 98.9781% (0.32 6.07 30.90) = 99.993% kept QE PHE 59 - HB3 PRO 58 7.91 +/- 0.14 0.961% * 0.6563% (0.65 0.02 30.90) = 0.006% HN LYS+ 66 - HB3 PRO 58 9.76 +/- 0.20 0.272% * 0.3656% (0.36 0.02 0.02) = 0.001% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 2708 (3.81, 1.98, 28.60 ppm): 3 chemical-shift based assignments, quality = 0.882, support = 5.39, residual support = 133.5: O HD2 PRO 58 - HG3 PRO 58 2.30 +/- 0.00 100.000% * 99.1932% (0.88 5.39 133.52) = 100.000% kept HA VAL 83 - HG3 PRO 58 22.70 +/- 0.66 0.000% * 0.3984% (0.96 0.02 0.02) = 0.000% HA GLU- 100 - HG3 PRO 58 26.54 +/- 0.45 0.000% * 0.4084% (0.98 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 2709 (4.42, 1.98, 28.60 ppm): 7 chemical-shift based assignments, quality = 0.546, support = 4.5, residual support = 133.5: O HA PRO 58 - HG3 PRO 58 3.88 +/- 0.00 99.642% * 96.7469% (0.55 4.50 133.52) = 99.997% kept HA THR 46 - HG3 PRO 58 10.39 +/- 0.64 0.290% * 0.7269% (0.92 0.02 0.02) = 0.002% HA GLN 17 - HG3 PRO 58 13.68 +/- 0.66 0.055% * 0.6577% (0.84 0.02 0.02) = 0.000% HA GLU- 15 - HG3 PRO 58 19.43 +/- 0.78 0.007% * 0.4776% (0.61 0.02 0.02) = 0.000% HA LEU 40 - HG3 PRO 58 21.05 +/- 0.29 0.004% * 0.2556% (0.32 0.02 0.02) = 0.000% HA SER 13 - HG3 PRO 58 24.10 +/- 1.23 0.002% * 0.4776% (0.61 0.02 0.02) = 0.000% HA SER 37 - HG3 PRO 58 29.23 +/- 0.37 0.001% * 0.6577% (0.84 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2710 (7.42, 3.81, 50.93 ppm): 3 chemical-shift based assignments, quality = 0.245, support = 4.95, residual support = 21.4: HN ALA 57 - HD2 PRO 58 2.42 +/- 0.10 99.987% * 98.1481% (0.25 4.95 21.45) = 100.000% kept HE21 GLN 116 - HD2 PRO 58 11.32 +/- 0.69 0.010% * 0.5353% (0.33 0.02 0.02) = 0.000% HN ALA 120 - HD2 PRO 58 14.25 +/- 0.43 0.002% * 1.3166% (0.81 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2711 (4.42, 3.72, 50.93 ppm): 7 chemical-shift based assignments, quality = 0.482, support = 6.52, residual support = 133.5: O HA PRO 58 - HD3 PRO 58 3.98 +/- 0.00 99.127% * 97.7330% (0.48 6.52 133.52) = 99.996% kept HA THR 46 - HD3 PRO 58 8.96 +/- 0.44 0.793% * 0.5065% (0.81 0.02 0.02) = 0.004% HA GLN 17 - HD3 PRO 58 13.73 +/- 0.61 0.061% * 0.4583% (0.74 0.02 0.02) = 0.000% HA GLU- 15 - HD3 PRO 58 19.50 +/- 0.68 0.007% * 0.3328% (0.54 0.02 0.02) = 0.000% HA LEU 40 - HD3 PRO 58 19.07 +/- 0.34 0.008% * 0.1781% (0.29 0.02 0.02) = 0.000% HA SER 13 - HD3 PRO 58 24.66 +/- 1.09 0.002% * 0.3328% (0.54 0.02 0.02) = 0.000% HA SER 37 - HD3 PRO 58 27.68 +/- 0.38 0.001% * 0.4583% (0.74 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 2712 (7.42, 3.72, 50.93 ppm): 3 chemical-shift based assignments, quality = 0.245, support = 3.3, residual support = 21.4: HN ALA 57 - HD3 PRO 58 1.44 +/- 0.06 99.999% * 97.2463% (0.25 3.30 21.45) = 100.000% kept HE21 GLN 116 - HD3 PRO 58 9.60 +/- 0.70 0.001% * 0.7960% (0.33 0.02 0.02) = 0.000% HN ALA 120 - HD3 PRO 58 12.63 +/- 0.43 0.000% * 1.9577% (0.81 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 2713 (1.64, 3.72, 50.93 ppm): 7 chemical-shift based assignments, quality = 0.737, support = 3.3, residual support = 21.4: QB ALA 57 - HD3 PRO 58 3.48 +/- 0.12 99.660% * 97.9054% (0.74 3.30 21.45) = 99.998% kept HD2 LYS+ 74 - HD3 PRO 58 10.92 +/- 1.25 0.135% * 0.6967% (0.87 0.02 0.02) = 0.001% HD3 LYS+ 111 - HD3 PRO 58 11.26 +/- 0.71 0.101% * 0.5563% (0.69 0.02 0.02) = 0.001% QD LYS+ 65 - HD3 PRO 58 11.56 +/- 0.71 0.083% * 0.1407% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 121 - HD3 PRO 58 15.41 +/- 0.27 0.014% * 0.1676% (0.21 0.02 0.02) = 0.000% HB3 LEU 123 - HD3 PRO 58 17.50 +/- 0.65 0.006% * 0.2667% (0.33 0.02 0.02) = 0.000% QD LYS+ 33 - HD3 PRO 58 23.84 +/- 0.84 0.001% * 0.2667% (0.33 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 1 structures by 0.11 A, kept. Peak 2714 (1.64, 3.81, 50.93 ppm): 7 chemical-shift based assignments, quality = 0.737, support = 4.95, residual support = 21.4: T QB ALA 57 - HD2 PRO 58 2.39 +/- 0.16 99.961% * 98.5944% (0.74 4.95 21.45) = 100.000% kept HD2 LYS+ 74 - HD2 PRO 58 10.26 +/- 1.17 0.022% * 0.4675% (0.87 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD2 PRO 58 12.33 +/- 0.71 0.007% * 0.3733% (0.69 0.02 0.02) = 0.000% QD LYS+ 65 - HD2 PRO 58 11.72 +/- 0.73 0.008% * 0.0944% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 121 - HD2 PRO 58 17.00 +/- 0.27 0.001% * 0.1124% (0.21 0.02 0.02) = 0.000% HB3 LEU 123 - HD2 PRO 58 18.93 +/- 0.66 0.000% * 0.1790% (0.33 0.02 0.02) = 0.000% QD LYS+ 33 - HD2 PRO 58 24.03 +/- 0.76 0.000% * 0.1790% (0.33 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2715 (3.81, 3.72, 50.93 ppm): 3 chemical-shift based assignments, quality = 0.779, support = 7.73, residual support = 133.5: O T HD2 PRO 58 - HD3 PRO 58 1.75 +/- 0.00 100.000% * 99.4357% (0.78 7.73 133.52) = 100.000% kept HA VAL 83 - HD3 PRO 58 20.79 +/- 0.71 0.000% * 0.2786% (0.84 0.02 0.02) = 0.000% HA GLU- 100 - HD3 PRO 58 24.41 +/- 0.34 0.000% * 0.2857% (0.87 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): 3 chemical-shift based assignments, quality = 0.882, support = 7.73, residual support = 133.5: O T HD3 PRO 58 - HD2 PRO 58 1.75 +/- 0.00 99.995% * 99.7556% (0.88 7.73 133.52) = 100.000% kept HA ALA 61 - HD2 PRO 58 9.15 +/- 0.20 0.005% * 0.0424% (0.15 0.02 0.02) = 0.000% HA VAL 75 - HD2 PRO 58 14.05 +/- 0.38 0.000% * 0.2020% (0.69 0.02 0.02) = 0.000% Distance limit 2.45 A violated in 0 structures by 0.00 A, kept. Peak 2717 (7.24, 3.81, 50.93 ppm): 3 chemical-shift based assignments, quality = 0.43, support = 6.36, residual support = 30.9: HN PHE 59 - HD2 PRO 58 3.67 +/- 0.01 99.986% * 98.8261% (0.43 6.36 30.90) = 100.000% kept HN HIS 122 - HD2 PRO 58 16.69 +/- 0.25 0.011% * 0.6104% (0.84 0.02 0.02) = 0.000% HH2 TRP 87 - HD2 PRO 58 21.11 +/- 0.38 0.003% * 0.5635% (0.78 0.02 0.02) = 0.000% Distance limit 4.14 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 = 0.236, support = 1.5, residual support = 3.47: QG1 ILE 56 - HB3 PHE 59 3.47 +/- 0.17 99.985% * 92.9975% (0.24 1.50 3.47) = 99.999% kept HB ILE 89 - HB3 PHE 59 17.13 +/- 0.35 0.007% * 5.0284% (0.96 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB3 PHE 59 17.09 +/- 0.78 0.007% * 1.9741% (0.38 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2719 (2.43, 3.16, 39.73 ppm): 5 chemical-shift based assignments, quality = 0.574, support = 0.02, residual support = 0.412: QE LYS+ 112 - HB3 PHE 59 3.74 +/- 0.99 77.741% * 20.0387% (0.61 0.02 0.33) = 92.717% kept HB3 ASP- 62 - HB3 PHE 59 5.03 +/- 0.17 22.163% * 5.4339% (0.16 0.02 1.50) = 7.168% kept HB3 PHE 45 - HB3 PHE 59 12.63 +/- 0.29 0.090% * 20.0387% (0.61 0.02 0.02) = 0.108% HB3 ASP- 86 - HB3 PHE 59 20.88 +/- 0.63 0.004% * 23.9906% (0.73 0.02 0.02) = 0.006% HG2 GLU- 29 - HB3 PHE 59 27.26 +/- 0.46 0.001% * 30.4981% (0.92 0.02 0.02) = 0.002% Distance limit 4.16 A violated in 1 structures by 0.07 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2720 (1.75, 3.32, 39.73 ppm): 1 chemical-shift based assignment, quality = 0.375, support = 0.02, residual support = 0.02: HB ILE 89 - HB2 PHE 59 18.11 +/- 0.33 100.000% *100.0000% (0.38 0.02 0.02) = 100.000% kept Distance limit 3.92 A violated in 20 structures by 14.19 A, eliminated. Peak unassigned. Peak 2721 (7.23, 3.16, 39.73 ppm): 2 chemical-shift based assignments, quality = 0.733, support = 0.02, residual support = 0.02: HN HIS 122 - HB3 PHE 59 11.75 +/- 0.28 94.664% * 46.5057% (0.73 0.02 0.02) = 93.911% kept HH2 TRP 87 - HB3 PHE 59 19.03 +/- 0.44 5.336% * 53.4943% (0.84 0.02 0.02) = 6.089% kept Distance limit 3.28 A violated in 20 structures by 8.37 A, eliminated. Peak unassigned. Peak 2723 (7.25, 3.32, 39.73 ppm): 4 chemical-shift based assignments, quality = 0.981, support = 3.98, residual support = 47.3: O HN PHE 59 - HB2 PHE 59 3.27 +/- 0.05 85.936% * 76.0157% (1.00 4.08 47.28) = 95.160% kept QE PHE 59 - HB2 PHE 59 4.42 +/- 0.00 13.975% * 23.7754% (0.61 2.10 47.28) = 4.840% kept HN HIS 122 - HB2 PHE 59 10.37 +/- 0.30 0.086% * 0.1210% (0.32 0.02 0.02) = 0.000% HH2 TRP 87 - HB2 PHE 59 19.22 +/- 0.46 0.002% * 0.0879% (0.24 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.01 A, kept. Peak 2724 (2.65, 4.35, 60.90 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 0.75, residual support = 1.5: HB2 ASP- 62 - HA PHE 59 3.12 +/- 0.35 99.982% * 99.4645% (0.98 0.75 1.50) = 100.000% kept HB2 PRO 52 - HA PHE 59 13.56 +/- 1.23 0.018% * 0.5355% (0.20 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 2725 (2.48, 4.35, 60.90 ppm): 2 chemical-shift based assignments, quality = 0.257, support = 0.02, residual support = 0.02: HG3 MET 96 - HA PHE 59 14.77 +/- 0.40 96.934% * 30.1535% (0.24 0.02 0.02) = 93.174% kept HG2 GLU- 36 - HA PHE 59 26.44 +/- 1.49 3.066% * 69.8465% (0.55 0.02 0.02) = 6.826% kept Distance limit 4.07 A violated in 20 structures by 10.62 A, eliminated. Peak unassigned. Peak 2726 (7.25, 4.35, 60.90 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.68, residual support = 47.3: O HN PHE 59 - HA PHE 59 2.72 +/- 0.01 98.673% * 99.5033% (1.00 4.68 47.28) = 99.997% kept QE PHE 59 - HA PHE 59 5.59 +/- 0.03 1.310% * 0.2582% (0.61 0.02 47.28) = 0.003% HN HIS 122 - HA PHE 59 11.61 +/- 0.29 0.016% * 0.1382% (0.32 0.02 0.02) = 0.000% HH2 TRP 87 - HA PHE 59 20.32 +/- 0.45 0.001% * 0.1003% (0.24 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2727 (8.20, 3.16, 39.73 ppm): 2 chemical-shift based assignments, quality = 0.325, support = 3.93, residual support = 19.1: HN PHE 60 - HB3 PHE 59 3.62 +/- 0.08 99.994% * 98.5243% (0.32 3.93 19.05) = 100.000% kept HN GLU- 15 - HB3 PHE 59 18.69 +/- 0.86 0.006% * 1.4757% (0.96 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 2729 (7.28, 3.92, 62.21 ppm): 3 chemical-shift based assignments, quality = 0.995, support = 3.99, residual support = 69.7: QD PHE 60 - HA PHE 60 2.96 +/- 0.31 99.514% * 99.4520% (1.00 3.99 69.69) = 99.999% kept HN LYS+ 66 - HA PHE 60 7.38 +/- 0.20 0.484% * 0.2440% (0.49 0.02 0.02) = 0.001% HN LYS+ 81 - HA PHE 60 18.49 +/- 0.62 0.002% * 0.3040% (0.61 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 2730 (8.20, 3.92, 62.21 ppm): 2 chemical-shift based assignments, quality = 0.325, support = 4.94, residual support = 69.7: O HN PHE 60 - HA PHE 60 2.85 +/- 0.01 99.993% * 98.8208% (0.32 4.94 69.69) = 100.000% kept HN GLU- 15 - HA PHE 60 14.12 +/- 0.80 0.007% * 1.1792% (0.96 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 2731 (7.73, 3.92, 62.21 ppm): 6 chemical-shift based assignments, quality = 0.667, support = 4.75, residual support = 35.1: O HN ALA 61 - HA PHE 60 3.62 +/- 0.02 99.947% * 98.5308% (0.67 4.75 35.15) = 100.000% kept HN TRP 27 - HA PHE 60 16.69 +/- 0.25 0.011% * 0.6099% (0.98 0.02 0.02) = 0.000% HN ALA 91 - HA PHE 60 19.38 +/- 0.44 0.004% * 0.4871% (0.78 0.02 0.02) = 0.000% HD1 TRP 87 - HA PHE 60 15.01 +/- 0.40 0.020% * 0.1023% (0.16 0.02 0.02) = 0.000% HN THR 39 - HA PHE 60 16.46 +/- 0.33 0.011% * 0.1231% (0.20 0.02 0.02) = 0.000% HE3 TRP 87 - HA PHE 60 17.91 +/- 0.38 0.007% * 0.1467% (0.24 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 2732 (4.29, 3.40, 40.02 ppm): 9 chemical-shift based assignments, quality = 0.978, support = 0.0197, residual support = 1.13: HA ASP- 44 - HB2 PHE 60 6.12 +/- 0.51 97.691% * 17.6050% (1.00 0.02 1.15) = 98.337% kept HB THR 77 - HB2 PHE 60 13.45 +/- 0.32 0.935% * 16.9147% (0.96 0.02 0.02) = 0.904% HA ILE 103 - HB2 PHE 60 14.61 +/- 0.60 0.543% * 14.7787% (0.84 0.02 0.02) = 0.459% HA SER 85 - HB2 PHE 60 19.24 +/- 0.61 0.105% * 16.9147% (0.96 0.02 0.02) = 0.102% HA THR 39 - HB2 PHE 60 15.98 +/- 0.34 0.333% * 3.5015% (0.20 0.02 0.02) = 0.067% HA GLU- 79 - HB2 PHE 60 17.36 +/- 0.32 0.211% * 4.9194% (0.28 0.02 0.02) = 0.059% HA MET 11 - HB2 PHE 60 24.41 +/- 3.31 0.042% * 17.6933% (1.00 0.02 0.02) = 0.042% HA ASP- 86 - HB2 PHE 60 19.73 +/- 0.51 0.093% * 3.5015% (0.20 0.02 0.02) = 0.019% HA ALA 12 - HB2 PHE 60 22.75 +/- 1.80 0.047% * 4.1711% (0.24 0.02 0.02) = 0.011% Distance limit 4.15 A violated in 20 structures by 1.97 A, eliminated. Peak unassigned. Peak 2733 (7.30, 3.40, 40.02 ppm): 2 chemical-shift based assignments, quality = 0.546, support = 3.73, residual support = 69.7: O QD PHE 60 - HB2 PHE 60 2.34 +/- 0.08 99.999% * 99.0479% (0.55 3.73 69.69) = 100.000% kept HN LYS+ 81 - HB2 PHE 60 16.45 +/- 0.70 0.001% * 0.9521% (0.98 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2734 (7.74, 3.40, 40.02 ppm): 5 chemical-shift based assignments, quality = 0.724, support = 0.0197, residual support = 0.0197: HD1 TRP 87 - HB2 PHE 60 13.74 +/- 0.54 50.729% * 29.8204% (0.78 0.02 0.02) = 60.927% kept HN TRP 27 - HB2 PHE 60 15.77 +/- 0.20 22.250% * 23.1083% (0.61 0.02 0.02) = 20.708% kept HN THR 39 - HB2 PHE 60 17.78 +/- 0.33 10.831% * 31.8231% (0.84 0.02 0.02) = 13.883% kept HN ALA 91 - HB2 PHE 60 17.33 +/- 0.48 12.569% * 6.2663% (0.16 0.02 0.02) = 3.172% kept HN GLU- 36 - HB2 PHE 60 21.33 +/- 0.36 3.620% * 8.9817% (0.24 0.02 0.02) = 1.309% Distance limit 3.77 A violated in 20 structures by 8.56 A, eliminated. Peak unassigned. Peak 2735 (8.20, 3.40, 40.02 ppm): 2 chemical-shift based assignments, quality = 0.325, support = 4.8, residual support = 69.7: O HN PHE 60 - HB2 PHE 60 2.10 +/- 0.14 99.999% * 98.7868% (0.32 4.80 69.69) = 100.000% kept HN GLU- 15 - HB2 PHE 60 15.34 +/- 0.97 0.001% * 1.2132% (0.96 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2736 (0.58, 3.92, 62.21 ppm): 6 chemical-shift based assignments, quality = 0.949, support = 0.0199, residual support = 2.1: QD1 LEU 63 - HA PHE 60 3.81 +/- 0.61 79.484% * 26.1125% (1.00 0.02 2.25) = 89.702% kept QD2 LEU 115 - HA PHE 60 5.70 +/- 0.64 8.254% * 17.4164% (0.67 0.02 0.02) = 6.213% kept QD2 LEU 63 - HA PHE 60 5.46 +/- 0.37 11.855% * 7.2603% (0.28 0.02 2.25) = 3.720% kept QD1 LEU 73 - HA PHE 60 10.21 +/- 0.33 0.258% * 26.1125% (1.00 0.02 0.56) = 0.291% QD2 LEU 80 - HA PHE 60 12.51 +/- 0.36 0.076% * 15.8380% (0.61 0.02 0.02) = 0.052% QD1 LEU 104 - HA PHE 60 12.88 +/- 0.73 0.074% * 7.2603% (0.28 0.02 0.02) = 0.023% Distance limit 3.43 A violated in 7 structures by 0.29 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2737 (1.35, 3.92, 62.21 ppm): 9 chemical-shift based assignments, quality = 0.834, support = 0.749, residual support = 2.25: T HB2 LEU 63 - HA PHE 60 3.14 +/- 0.28 96.758% * 84.3666% (0.84 0.75 2.25) = 99.898% kept HB3 ASP- 44 - HA PHE 60 5.96 +/- 0.60 3.136% * 2.5750% (0.96 0.02 1.15) = 0.099% HG LEU 98 - HA PHE 60 12.62 +/- 1.15 0.031% * 2.4864% (0.92 0.02 0.02) = 0.001% QB ALA 124 - HA PHE 60 13.18 +/- 0.57 0.020% * 2.6800% (1.00 0.02 0.02) = 0.001% HB3 PRO 93 - HA PHE 60 13.36 +/- 0.54 0.020% * 1.9559% (0.73 0.02 0.02) = 0.000% QB ALA 84 - HA PHE 60 14.19 +/- 0.65 0.013% * 2.1082% (0.78 0.02 0.02) = 0.000% HB3 LEU 80 - HA PHE 60 14.48 +/- 0.35 0.012% * 1.7965% (0.67 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA PHE 60 15.75 +/- 0.46 0.007% * 0.8744% (0.32 0.02 0.02) = 0.000% HB2 LEU 31 - HA PHE 60 17.79 +/- 0.42 0.003% * 1.1570% (0.43 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 2739 (0.77, 3.74, 54.57 ppm): 5 chemical-shift based assignments, quality = 0.654, support = 0.0197, residual support = 0.0197: QD2 LEU 73 - HA ALA 61 8.39 +/- 0.44 68.235% * 25.9522% (0.73 0.02 0.02) = 81.226% kept QD1 ILE 56 - HA ALA 61 10.88 +/- 0.29 14.544% * 11.6029% (0.32 0.02 0.02) = 7.740% kept QG1 VAL 43 - HA ALA 61 11.36 +/- 0.31 11.193% * 9.9369% (0.28 0.02 0.02) = 5.102% kept T QG1 VAL 41 - HA ALA 61 12.91 +/- 0.33 5.159% * 19.5164% (0.55 0.02 0.02) = 4.619% kept HG LEU 31 - HA ALA 61 17.42 +/- 0.55 0.868% * 32.9917% (0.92 0.02 0.02) = 1.314% Distance limit 3.14 A violated in 20 structures by 4.74 A, eliminated. Peak unassigned. Peak 2740 (0.42, 3.74, 54.57 ppm): 1 chemical-shift based assignment, quality = 0.278, support = 0.02, residual support = 0.02: QD1 LEU 115 - HA ALA 61 8.78 +/- 0.85 100.000% *100.0000% (0.28 0.02 0.02) = 100.000% kept Distance limit 3.54 A violated in 20 structures by 5.24 A, eliminated. Peak unassigned. Peak 2741 (6.47, 3.74, 54.57 ppm): 1 chemical-shift based assignment, quality = 0.667, support = 0.75, residual support = 5.0: HN ALA 64 - HA ALA 61 3.58 +/- 0.15 100.000% *100.0000% (0.67 0.75 5.00) = 100.000% kept Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 2742 (7.74, 3.74, 54.57 ppm): 5 chemical-shift based assignments, quality = 0.707, support = 0.0196, residual support = 0.0196: HN TRP 27 - HA ALA 61 16.57 +/- 0.28 37.873% * 23.1083% (0.61 0.02 0.02) = 35.687% kept HN THR 39 - HA ALA 61 17.83 +/- 0.43 24.587% * 31.8231% (0.84 0.02 0.02) = 31.905% kept HD1 TRP 87 - HA ALA 61 18.04 +/- 0.41 22.891% * 29.8204% (0.78 0.02 0.02) = 27.834% kept HN GLU- 36 - HA ALA 61 21.72 +/- 0.48 7.506% * 8.9817% (0.24 0.02 0.02) = 2.749% kept HN ALA 91 - HA ALA 61 21.92 +/- 0.55 7.143% * 6.2663% (0.16 0.02 0.02) = 1.825% Distance limit 3.88 A violated in 20 structures by 10.39 A, eliminated. Peak unassigned. Peak 2743 (7.27, 2.97, 40.02 ppm): 3 chemical-shift based assignments, quality = 0.476, support = 3.49, residual support = 64.8: O QD PHE 60 - HB3 PHE 60 2.56 +/- 0.13 70.334% * 79.0393% (0.49 3.73 69.69) = 90.325% kept QE PHE 59 - HB3 PHE 60 3.28 +/- 0.87 29.631% * 20.0955% (0.38 1.23 19.05) = 9.675% kept HN LYS+ 66 - HB3 PHE 60 9.31 +/- 0.25 0.036% * 0.8652% (1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2744 (8.21, 2.97, 40.02 ppm): 1 chemical-shift based assignment, quality = 0.667, support = 0.02, residual support = 0.02: HN GLU- 15 - HB3 PHE 60 14.71 +/- 1.10 100.000% *100.0000% (0.67 0.02 0.02) = 100.000% kept Distance limit 3.41 A violated in 20 structures by 11.30 A, eliminated. Peak unassigned. Peak 2745 (7.75, 2.97, 40.02 ppm): 4 chemical-shift based assignments, quality = 0.85, support = 0.02, residual support = 0.02: HD1 TRP 87 - HB3 PHE 60 13.86 +/- 0.86 64.125% * 27.5196% (0.88 0.02 0.02) = 67.290% kept HN THR 39 - HB3 PHE 60 17.14 +/- 0.74 18.139% * 26.0469% (0.84 0.02 0.02) = 18.016% kept HN LYS+ 102 - HB3 PHE 60 18.51 +/- 1.59 11.936% * 18.9139% (0.61 0.02 0.02) = 8.608% kept HN GLU- 36 - HB3 PHE 60 20.73 +/- 0.72 5.800% * 27.5196% (0.88 0.02 0.02) = 6.086% kept Distance limit 3.87 A violated in 20 structures by 9.00 A, eliminated. Peak unassigned. Peak 2746 (4.12, 1.35, 18.25 ppm): 6 chemical-shift based assignments, quality = 0.729, support = 0.0199, residual support = 0.0199: T HA ASN 28 - QB ALA 84 10.12 +/- 0.34 71.247% * 22.4879% (0.77 0.02 0.02) = 79.499% kept HA LEU 115 - QB ALA 84 14.72 +/- 0.67 7.740% * 21.0727% (0.72 0.02 0.02) = 8.093% kept HA ARG+ 54 - QB ALA 84 15.85 +/- 0.56 4.975% * 19.5500% (0.67 0.02 0.02) = 4.826% kept HA1 GLY 101 - QB ALA 84 14.46 +/- 1.81 11.498% * 7.4856% (0.26 0.02 0.02) = 4.271% kept HA ALA 34 - QB ALA 84 16.39 +/- 0.48 3.959% * 14.7019% (0.50 0.02 0.02) = 2.888% kept T HA ALA 124 - QB ALA 84 22.64 +/- 0.78 0.581% * 14.7019% (0.50 0.02 0.02) = 0.424% Distance limit 3.49 A violated in 20 structures by 6.08 A, eliminated. Peak unassigned. Peak 2747 (4.31, 1.35, 18.25 ppm): 4 chemical-shift based assignments, quality = 0.664, support = 0.0198, residual support = 0.0198: HA ASP- 86 - QB ALA 84 6.46 +/- 0.08 99.189% * 23.0413% (0.67 0.02 0.02) = 98.985% kept HA LEU 104 - QB ALA 84 14.77 +/- 0.79 0.740% * 29.2912% (0.85 0.02 0.02) = 0.938% HA GLU- 14 - QB ALA 84 23.56 +/- 1.49 0.047% * 26.5038% (0.77 0.02 0.02) = 0.054% HA ALA 12 - QB ALA 84 26.95 +/- 2.64 0.025% * 21.1637% (0.62 0.02 0.02) = 0.023% Distance limit 3.49 A violated in 20 structures by 2.97 A, eliminated. Peak unassigned. Peak 2748 (7.60, 1.35, 18.25 ppm): 4 chemical-shift based assignments, quality = 0.47, support = 0.0198, residual support = 0.0198: HZ2 TRP 87 - QB ALA 84 6.70 +/- 0.56 92.547% * 21.1122% (0.45 0.02 0.02) = 89.189% kept HD21 ASN 28 - QB ALA 84 10.72 +/- 0.53 6.223% * 33.9488% (0.72 0.02 0.02) = 9.644% kept HN ILE 56 - QB ALA 84 14.67 +/- 0.47 0.884% * 18.6315% (0.40 0.02 0.02) = 0.752% HN LEU 63 - QB ALA 84 17.10 +/- 0.63 0.345% * 26.3075% (0.56 0.02 0.02) = 0.415% Distance limit 3.18 A violated in 20 structures by 3.44 A, eliminated. Peak unassigned. Peak 2750 (8.06, 1.35, 18.25 ppm): 3 chemical-shift based assignments, quality = 0.56, support = 3.27, residual support = 17.4: HN SER 85 - QB ALA 84 2.65 +/- 0.16 99.991% * 98.8684% (0.56 3.27 17.35) = 100.000% kept HN GLN 32 - QB ALA 84 13.51 +/- 0.37 0.006% * 0.9967% (0.92 0.02 0.02) = 0.000% HN ALA 34 - QB ALA 84 15.04 +/- 0.42 0.003% * 0.1349% (0.12 0.02 0.02) = 0.000% Distance limit 3.48 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 = 0.85, support = 0.0197, residual support = 28.7: HN LEU 123 - QB ALA 120 4.41 +/- 0.04 94.971% * 54.7107% (0.87 0.02 29.20) = 98.271% kept HN ALA 124 - QB ALA 120 7.20 +/- 0.12 5.001% * 18.1208% (0.29 0.02 0.02) = 1.714% HE21 GLN 17 - QB ALA 120 17.23 +/- 0.92 0.028% * 27.1685% (0.43 0.02 0.02) = 0.015% Distance limit 2.99 A violated in 20 structures by 1.42 A, eliminated. Peak unassigned. Peak 2752 (4.25, 1.48, 18.41 ppm): 5 chemical-shift based assignments, quality = 0.245, support = 1.47, residual support = 3.87: T HA SER 117 - QB ALA 120 2.60 +/- 0.13 99.987% * 91.9461% (0.25 1.47 3.87) = 100.000% kept HA ALA 57 - QB ALA 120 12.65 +/- 0.46 0.008% * 3.9751% (0.78 0.02 0.02) = 0.000% HA THR 39 - QB ALA 120 13.82 +/- 0.38 0.005% * 1.2524% (0.25 0.02 0.02) = 0.000% HA1 GLY 51 - QB ALA 120 21.85 +/- 0.71 0.000% * 1.9349% (0.38 0.02 0.02) = 0.000% HA GLU- 79 - QB ALA 120 24.60 +/- 0.37 0.000% * 0.8914% (0.17 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2753 (7.73, 1.43, 17.92 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 3.91, residual support = 14.9: O HN ALA 61 - QB ALA 61 2.10 +/- 0.06 99.992% * 97.6345% (0.92 3.91 14.91) = 100.000% kept HN ALA 61 - QB ALA 110 11.79 +/- 0.52 0.003% * 0.3343% (0.62 0.02 0.02) = 0.000% HN ALA 91 - QB ALA 110 12.57 +/- 0.97 0.003% * 0.3549% (0.66 0.02 0.02) = 0.000% HN TRP 27 - QB ALA 61 14.50 +/- 0.27 0.001% * 0.4233% (0.78 0.02 0.02) = 0.000% HN ALA 91 - QB ALA 61 17.86 +/- 0.58 0.000% * 0.5301% (0.98 0.02 0.02) = 0.000% HE3 TRP 87 - QB ALA 110 17.11 +/- 0.58 0.000% * 0.1763% (0.33 0.02 0.02) = 0.000% HE3 TRP 87 - QB ALA 61 18.44 +/- 0.39 0.000% * 0.2632% (0.49 0.02 0.02) = 0.000% HN TRP 27 - QB ALA 110 21.48 +/- 0.64 0.000% * 0.2834% (0.52 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 2754 (8.76, 1.42, 18.06 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 2.21, residual support = 6.95: O HN ALA 110 - QB ALA 110 2.75 +/- 0.15 99.895% * 98.6310% (0.73 2.21 6.95) = 100.000% kept HN PHE 45 - QB ALA 110 9.68 +/- 0.64 0.062% * 0.4617% (0.38 0.02 0.02) = 0.000% HN PHE 45 - QB ALA 61 10.47 +/- 0.46 0.035% * 0.3092% (0.25 0.02 0.02) = 0.000% HN ALA 110 - QB ALA 61 13.76 +/- 0.77 0.008% * 0.5982% (0.49 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 2755 (7.86, 1.43, 17.92 ppm): 8 chemical-shift based assignments, quality = 0.995, support = 2.79, residual support = 8.35: HN ASP- 62 - QB ALA 61 2.91 +/- 0.10 95.917% * 97.3684% (1.00 2.79 8.35) = 99.995% kept HN PHE 55 - QB ALA 110 5.52 +/- 0.96 3.420% * 0.0773% (0.11 0.02 0.38) = 0.003% HN ARG+ 54 - QB ALA 110 7.30 +/- 1.00 0.531% * 0.3413% (0.49 0.02 0.02) = 0.002% HN ARG+ 54 - QB ALA 61 10.04 +/- 0.52 0.060% * 0.5097% (0.73 0.02 0.02) = 0.000% HN ASP- 62 - QB ALA 110 12.07 +/- 0.41 0.019% * 0.4676% (0.67 0.02 0.02) = 0.000% HN PHE 55 - QB ALA 61 10.37 +/- 0.34 0.047% * 0.1154% (0.16 0.02 0.02) = 0.000% HN LEU 31 - QB ALA 61 15.93 +/- 0.34 0.004% * 0.6710% (0.96 0.02 0.02) = 0.000% HN LEU 31 - QB ALA 110 22.06 +/- 0.46 0.001% * 0.4493% (0.64 0.02 0.02) = 0.000% Distance limit 3.42 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 = 0.647, support = 0.0192, residual support = 0.0192: HA GLU- 14 - HB2 ASP- 62 16.11 +/- 0.92 64.501% * 21.7522% (0.55 0.02 0.02) = 60.348% kept HA LEU 104 - HB2 ASP- 62 20.17 +/- 0.50 17.372% * 39.6351% (1.00 0.02 0.02) = 29.615% kept HA ALA 12 - HB2 ASP- 62 22.26 +/- 1.29 9.465% * 14.9501% (0.38 0.02 0.02) = 6.086% kept HA ASP- 86 - HB2 ASP- 62 26.53 +/- 0.48 3.323% * 17.1109% (0.43 0.02 0.02) = 2.445% HA TRP 87 - HB2 ASP- 62 24.50 +/- 0.45 5.340% * 6.5516% (0.16 0.02 0.02) = 1.505% Distance limit 3.72 A violated in 20 structures by 11.46 A, eliminated. Peak unassigned. Peak 2757 (4.32, 2.45, 41.28 ppm): 5 chemical-shift based assignments, quality = 0.632, support = 0.0196, residual support = 0.0196: HA GLU- 14 - HB3 ASP- 62 16.37 +/- 1.01 61.356% * 21.7522% (0.52 0.02 0.02) = 57.680% kept HA LEU 104 - HB3 ASP- 62 20.11 +/- 0.55 18.184% * 39.6351% (0.95 0.02 0.02) = 31.149% kept HA ALA 12 - HB3 ASP- 62 22.44 +/- 1.42 9.550% * 14.9501% (0.36 0.02 0.02) = 6.171% kept T HA ASP- 86 - HB3 ASP- 62 25.71 +/- 0.48 4.188% * 17.1109% (0.41 0.02 0.02) = 3.097% kept HA TRP 87 - HB3 ASP- 62 23.73 +/- 0.41 6.723% * 6.5516% (0.16 0.02 0.02) = 1.904% Distance limit 3.42 A violated in 20 structures by 11.82 A, eliminated. Peak unassigned. Peak 2758 (6.93, 4.22, 57.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2759 (7.86, 4.22, 57.45 ppm): 4 chemical-shift based assignments, quality = 0.995, support = 3.84, residual support = 41.0: O HN ASP- 62 - HA ASP- 62 2.80 +/- 0.02 99.986% * 99.0424% (1.00 3.84 41.03) = 100.000% kept HN ARG+ 54 - HA ASP- 62 14.16 +/- 0.47 0.006% * 0.3766% (0.73 0.02 0.02) = 0.000% HN PHE 55 - HA ASP- 62 13.76 +/- 0.30 0.007% * 0.0853% (0.16 0.02 0.02) = 0.000% HN LEU 31 - HA ASP- 62 22.02 +/- 0.37 0.000% * 0.4958% (0.96 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2760 (7.60, 2.65, 41.28 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 5.21, residual support = 36.4: HN LEU 63 - HB2 ASP- 62 2.94 +/- 0.45 99.901% * 99.2232% (0.92 5.21 36.40) = 100.000% kept HN ILE 56 - HB2 ASP- 62 10.92 +/- 0.48 0.073% * 0.3231% (0.78 0.02 0.02) = 0.000% HN LYS+ 111 - HB2 ASP- 62 12.55 +/- 0.45 0.024% * 0.0973% (0.24 0.02 0.02) = 0.000% HZ2 TRP 87 - HB2 ASP- 62 20.61 +/- 0.43 0.001% * 0.0817% (0.20 0.02 0.02) = 0.000% HN ALA 84 - HB2 ASP- 62 22.46 +/- 0.61 0.001% * 0.0973% (0.24 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 ASP- 62 27.50 +/- 0.55 0.000% * 0.1773% (0.43 0.02 0.02) = 0.000% Distance limit 4.05 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 = 0.43, support = 3.84, residual support = 41.0: O HN ASP- 62 - HB2 ASP- 62 3.05 +/- 0.24 99.986% * 97.6620% (0.43 3.84 41.03) = 100.000% kept HN ARG+ 54 - HB2 ASP- 62 13.65 +/- 0.51 0.013% * 1.0934% (0.92 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 ASP- 62 23.77 +/- 0.69 0.000% * 0.8601% (0.73 0.02 0.02) = 0.000% HN LEU 31 - HB2 ASP- 62 22.38 +/- 0.55 0.001% * 0.3845% (0.32 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.01 A, kept. Peak 2762 (7.60, 2.45, 41.28 ppm): 6 chemical-shift based assignments, quality = 0.882, support = 5.21, residual support = 36.4: HN LEU 63 - HB3 ASP- 62 3.00 +/- 0.30 99.870% * 99.2232% (0.88 5.21 36.40) = 100.000% kept HN ILE 56 - HB3 ASP- 62 9.80 +/- 0.28 0.100% * 0.3231% (0.75 0.02 0.02) = 0.000% HN LYS+ 111 - HB3 ASP- 62 12.00 +/- 0.44 0.028% * 0.0973% (0.23 0.02 0.02) = 0.000% HZ2 TRP 87 - HB3 ASP- 62 19.91 +/- 0.54 0.001% * 0.0817% (0.19 0.02 0.02) = 0.000% HN ALA 84 - HB3 ASP- 62 21.46 +/- 0.44 0.001% * 0.0973% (0.23 0.02 0.02) = 0.000% HD21 ASN 28 - HB3 ASP- 62 26.72 +/- 0.35 0.000% * 0.1773% (0.41 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2763 (7.86, 2.45, 41.28 ppm): 4 chemical-shift based assignments, quality = 0.951, support = 3.84, residual support = 41.0: O HN ASP- 62 - HB3 ASP- 62 2.10 +/- 0.11 99.994% * 99.0424% (0.95 3.84 41.03) = 100.000% kept HN ARG+ 54 - HB3 ASP- 62 12.42 +/- 0.58 0.002% * 0.3766% (0.69 0.02 0.02) = 0.000% HN PHE 55 - HB3 ASP- 62 11.69 +/- 0.46 0.003% * 0.0853% (0.16 0.02 0.02) = 0.000% HN LEU 31 - HB3 ASP- 62 21.87 +/- 0.32 0.000% * 0.4958% (0.91 0.02 0.02) = 0.000% Distance limit 3.44 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 = 1.0, support = 1.72, residual support = 5.24: QB LYS+ 66 - HA LEU 63 2.55 +/- 0.22 95.909% * 95.7326% (1.00 1.72 5.25) = 99.986% kept QB LYS+ 65 - HA LEU 63 4.49 +/- 0.13 3.747% * 0.3097% (0.28 0.02 1.43) = 0.013% HG LEU 123 - HA LEU 63 6.88 +/- 0.73 0.336% * 0.3097% (0.28 0.02 0.02) = 0.001% HB VAL 41 - HA LEU 63 15.76 +/- 0.35 0.002% * 0.9829% (0.88 0.02 0.02) = 0.000% HB2 LEU 71 - HA LEU 63 13.80 +/- 0.21 0.004% * 0.2626% (0.24 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 63 17.77 +/- 0.34 0.001% * 0.7428% (0.67 0.02 0.02) = 0.000% HG2 PRO 93 - HA LEU 63 19.63 +/- 0.95 0.001% * 0.8717% (0.78 0.02 0.02) = 0.000% QB LYS+ 102 - HA LEU 63 20.05 +/- 0.67 0.000% * 0.4784% (0.43 0.02 0.02) = 0.000% HB3 PRO 52 - HA LEU 63 20.28 +/- 0.66 0.000% * 0.3097% (0.28 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2765 (7.29, 3.50, 57.67 ppm): 3 chemical-shift based assignments, quality = 0.236, support = 1.62, residual support = 5.24: HN LYS+ 66 - HA LEU 63 2.86 +/- 0.09 99.623% * 91.3708% (0.24 1.62 5.25) = 99.982% kept QD PHE 60 - HA LEU 63 7.29 +/- 0.27 0.377% * 4.4117% (0.92 0.02 2.25) = 0.018% HN LYS+ 81 - HA LEU 63 24.14 +/- 0.63 0.000% * 4.2176% (0.88 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 2766 (7.59, 3.50, 57.67 ppm): 5 chemical-shift based assignments, quality = 0.995, support = 7.01, residual support = 234.7: O HN LEU 63 - HA LEU 63 2.86 +/- 0.01 99.988% * 99.3864% (1.00 7.01 234.71) = 100.000% kept HN ILE 56 - HA LEU 63 14.32 +/- 0.24 0.006% * 0.2795% (0.98 0.02 0.02) = 0.000% HN LYS+ 111 - HA LEU 63 14.74 +/- 0.48 0.005% * 0.1388% (0.49 0.02 0.02) = 0.000% HN ALA 84 - HA LEU 63 22.64 +/- 0.47 0.000% * 0.1388% (0.49 0.02 0.02) = 0.000% HD21 ASN 28 - HA LEU 63 26.62 +/- 0.36 0.000% * 0.0564% (0.20 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2767 (3.93, 1.34, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 0.75, residual support = 2.25: T HA PHE 60 - HB2 LEU 63 3.14 +/- 0.28 99.241% * 63.7366% (0.20 0.75 2.25) = 99.955% kept QB SER 117 - HB2 LEU 63 9.35 +/- 0.26 0.162% * 8.2105% (0.96 0.02 0.02) = 0.021% HA ALA 120 - HB2 LEU 63 7.80 +/- 0.56 0.539% * 2.0247% (0.24 0.02 0.02) = 0.017% HA LYS+ 121 - HB2 LEU 63 11.43 +/- 0.38 0.049% * 7.1737% (0.84 0.02 0.02) = 0.006% HB THR 94 - HB2 LEU 63 16.14 +/- 0.27 0.006% * 6.2365% (0.73 0.02 0.02) = 0.001% HA2 GLY 51 - HB2 LEU 63 19.85 +/- 0.43 0.002% * 7.9281% (0.92 0.02 0.02) = 0.000% QB SER 48 - HB2 LEU 63 20.35 +/- 0.42 0.001% * 4.6899% (0.55 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 2768 (6.48, 1.34, 41.55 ppm): 1 chemical-shift based assignment, quality = 0.278, support = 6.82, residual support = 53.4: HN ALA 64 - HB2 LEU 63 2.70 +/- 0.13 100.000% *100.0000% (0.28 6.82 53.45) = 100.000% kept Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 2769 (6.99, 1.34, 41.55 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 2.45, residual support = 18.9: QE PHE 72 - HB2 LEU 63 3.57 +/- 0.30 99.989% * 99.8630% (0.98 2.45 18.86) = 100.000% kept HN ALA 47 - HB2 LEU 63 16.52 +/- 0.44 0.011% * 0.1370% (0.16 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 2770 (7.59, 1.34, 41.55 ppm): 5 chemical-shift based assignments, quality = 0.995, support = 7.65, residual support = 234.7: O HN LEU 63 - HB2 LEU 63 2.19 +/- 0.06 99.995% * 99.4380% (1.00 7.65 234.71) = 100.000% kept HN ILE 56 - HB2 LEU 63 12.77 +/- 0.24 0.003% * 0.2560% (0.98 0.02 0.02) = 0.000% HN LYS+ 111 - HB2 LEU 63 13.02 +/- 0.57 0.002% * 0.1271% (0.49 0.02 0.02) = 0.000% HN ALA 84 - HB2 LEU 63 19.80 +/- 0.47 0.000% * 0.1271% (0.49 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 LEU 63 24.29 +/- 0.36 0.000% * 0.0517% (0.20 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 2771 (7.84, 1.34, 41.55 ppm): 4 chemical-shift based assignments, quality = 0.546, support = 4.55, residual support = 36.4: HN ASP- 62 - HB2 LEU 63 4.52 +/- 0.07 99.847% * 98.7391% (0.55 4.55 36.40) = 99.999% kept HN PHE 55 - HB2 LEU 63 15.02 +/- 0.34 0.075% * 0.6227% (0.78 0.02 0.02) = 0.000% HN LEU 31 - HB2 LEU 63 18.52 +/- 0.34 0.021% * 0.5306% (0.67 0.02 0.02) = 0.000% HN ARG+ 54 - HB2 LEU 63 15.74 +/- 0.39 0.057% * 0.1077% (0.14 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.06 A, kept. Peak 2772 (6.48, 0.88, 41.55 ppm): 1 chemical-shift based assignment, quality = 0.278, support = 6.66, residual support = 53.4: HN ALA 64 - HB3 LEU 63 3.34 +/- 0.15 100.000% *100.0000% (0.28 6.66 53.45) = 100.000% kept Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 2773 (6.72, 0.88, 41.55 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 3.15, residual support = 18.9: T HZ PHE 72 - HB3 LEU 63 3.80 +/- 0.24 100.000% *100.0000% (0.73 3.15 18.86) = 100.000% kept Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 2774 (7.59, 0.88, 41.55 ppm): 5 chemical-shift based assignments, quality = 0.995, support = 7.11, residual support = 234.7: O HN LEU 63 - HB3 LEU 63 3.47 +/- 0.04 99.955% * 99.3952% (1.00 7.11 234.71) = 100.000% kept HN ILE 56 - HB3 LEU 63 14.44 +/- 0.27 0.020% * 0.2755% (0.98 0.02 0.02) = 0.000% HN LYS+ 111 - HB3 LEU 63 14.19 +/- 0.56 0.022% * 0.1368% (0.49 0.02 0.02) = 0.000% HN ALA 84 - HB3 LEU 63 20.78 +/- 0.49 0.002% * 0.1368% (0.49 0.02 0.02) = 0.000% HD21 ASN 28 - HB3 LEU 63 24.80 +/- 0.41 0.001% * 0.0556% (0.20 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 2775 (7.60, 1.06, 26.21 ppm): 4 chemical-shift based assignments, quality = 0.546, support = 7.04, residual support = 234.7: HN LEU 63 - HG LEU 63 3.27 +/- 0.28 99.965% * 99.0940% (0.55 7.04 234.71) = 100.000% kept HN ILE 56 - HG LEU 63 12.89 +/- 0.62 0.031% * 0.1936% (0.38 0.02 0.02) = 0.000% HZ2 TRP 87 - HG LEU 63 18.84 +/- 1.15 0.004% * 0.2816% (0.55 0.02 0.02) = 0.000% HD21 ASN 28 - HG LEU 63 26.61 +/- 0.75 0.000% * 0.4308% (0.84 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.01 A, kept. Peak 2776 (3.94, 0.58, 26.34 ppm): 27 chemical-shift based assignments, quality = 0.719, support = 0.0189, residual support = 0.0675: HA ALA 120 - QD1 LEU 63 5.66 +/- 0.86 45.891% * 7.2827% (0.88 0.02 0.02) = 69.806% kept QB SER 117 - QD1 LEU 63 5.96 +/- 0.33 29.704% * 2.6791% (0.32 0.02 0.02) = 16.622% kept HA LYS+ 121 - QD1 LEU 63 8.63 +/- 0.85 3.284% * 6.8929% (0.84 0.02 0.02) = 4.728% kept HA LYS+ 65 - QD1 LEU 63 7.92 +/- 0.53 7.213% * 2.2945% (0.28 0.02 1.43) = 3.457% kept HA LYS+ 121 - QD1 LEU 104 8.05 +/- 0.78 6.616% * 0.8286% (0.10 0.02 0.02) = 1.145% HA2 GLY 16 - QD1 LEU 63 10.03 +/- 0.57 1.557% * 3.0972% (0.38 0.02 0.02) = 1.008% HA2 GLY 16 - QD1 LEU 73 10.13 +/- 0.47 1.357% * 3.0972% (0.38 0.02 0.02) = 0.878% HB THR 94 - QD1 LEU 63 13.29 +/- 0.72 0.263% * 7.6179% (0.92 0.02 0.02) = 0.419% QB SER 85 - QD1 LEU 73 11.71 +/- 0.43 0.564% * 3.0972% (0.38 0.02 0.02) = 0.365% HB THR 94 - QD1 LEU 73 13.93 +/- 0.42 0.199% * 7.6179% (0.92 0.02 0.02) = 0.317% HA ALA 120 - QD1 LEU 104 10.38 +/- 0.86 1.363% * 0.8755% (0.11 0.02 0.02) = 0.249% HA LYS+ 65 - QD1 LEU 73 12.45 +/- 0.30 0.387% * 2.2945% (0.28 0.02 0.02) = 0.185% QB SER 48 - QD1 LEU 73 15.61 +/- 0.81 0.102% * 8.2112% (1.00 0.02 0.02) = 0.175% HA ALA 120 - QD1 LEU 73 15.33 +/- 0.43 0.106% * 7.2827% (0.88 0.02 0.02) = 0.162% HA LYS+ 121 - QD1 LEU 73 16.28 +/- 0.39 0.076% * 6.8929% (0.84 0.02 0.02) = 0.109% HA2 GLY 51 - QD1 LEU 63 16.39 +/- 0.59 0.077% * 5.9924% (0.73 0.02 0.02) = 0.097% QB SER 48 - QD1 LEU 63 17.26 +/- 0.47 0.054% * 8.2112% (1.00 0.02 0.02) = 0.093% QB SER 117 - QD1 LEU 73 16.30 +/- 0.36 0.075% * 2.6791% (0.32 0.02 0.02) = 0.042% QB SER 117 - QD1 LEU 104 11.68 +/- 0.41 0.578% * 0.3221% (0.04 0.02 0.02) = 0.039% HA2 GLY 51 - QD1 LEU 73 19.91 +/- 0.62 0.023% * 5.9924% (0.73 0.02 0.02) = 0.029% HB THR 94 - QD1 LEU 104 14.79 +/- 0.53 0.143% * 0.9157% (0.11 0.02 0.02) = 0.027% QB SER 85 - QD1 LEU 63 18.78 +/- 0.64 0.032% * 3.0972% (0.38 0.02 0.02) = 0.021% HA2 GLY 16 - QD1 LEU 104 15.17 +/- 1.26 0.139% * 0.3723% (0.05 0.02 0.02) = 0.011% QB SER 85 - QD1 LEU 104 15.51 +/- 0.43 0.103% * 0.3723% (0.05 0.02 0.02) = 0.008% HA LYS+ 65 - QD1 LEU 104 16.88 +/- 0.90 0.068% * 0.2758% (0.03 0.02 0.02) = 0.004% QB SER 48 - QD1 LEU 104 21.17 +/- 0.55 0.016% * 0.9871% (0.12 0.02 0.02) = 0.003% HA2 GLY 51 - QD1 LEU 104 25.15 +/- 0.63 0.006% * 0.7204% (0.09 0.02 0.02) = 0.001% Distance limit 3.93 A violated in 19 structures by 1.05 A, eliminated. Peak unassigned. Peak 2777 (6.37, 0.58, 26.34 ppm): 6 chemical-shift based assignments, quality = 0.198, support = 2.02, residual support = 5.99: T HZ3 TRP 27 - QD1 LEU 73 3.16 +/- 0.39 99.671% * 94.1013% (0.20 2.02 5.99) = 99.994% kept HZ PHE 45 - QD1 LEU 73 9.13 +/- 0.49 0.199% * 2.2902% (0.49 0.02 0.02) = 0.005% T HZ3 TRP 27 - QD1 LEU 63 11.85 +/- 0.63 0.047% * 0.9311% (0.20 0.02 0.02) = 0.000% HZ PHE 45 - QD1 LEU 63 14.52 +/- 0.87 0.014% * 2.2902% (0.49 0.02 0.02) = 0.000% HZ PHE 45 - QD1 LEU 104 13.00 +/- 0.62 0.025% * 0.2753% (0.06 0.02 0.02) = 0.000% HZ3 TRP 27 - QD1 LEU 104 11.83 +/- 0.51 0.044% * 0.1119% (0.02 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 2778 (7.28, 0.58, 26.34 ppm): 12 chemical-shift based assignments, quality = 0.612, support = 0.0199, residual support = 2.77: HN LYS+ 66 - QD1 LEU 63 5.55 +/- 0.63 20.201% * 20.3806% (0.88 0.02 5.25) = 45.573% kept QE PHE 59 - QD1 LEU 63 4.14 +/- 0.72 68.046% * 4.5703% (0.20 0.02 0.02) = 34.424% kept QD PHE 60 - QD1 LEU 63 5.74 +/- 0.46 8.561% * 16.7699% (0.73 0.02 2.25) = 15.891% kept QD PHE 60 - QD1 LEU 73 7.49 +/- 0.32 1.917% * 16.7699% (0.73 0.02 0.56) = 3.559% kept QE PHE 59 - QD1 LEU 73 9.71 +/- 0.37 0.399% * 4.5703% (0.20 0.02 0.02) = 0.202% HN LYS+ 81 - QD1 LEU 73 10.55 +/- 0.30 0.244% * 5.4444% (0.24 0.02 0.02) = 0.147% HN LYS+ 66 - QD1 LEU 73 13.30 +/- 0.24 0.059% * 20.3806% (0.88 0.02 0.02) = 0.133% QD PHE 60 - QD1 LEU 104 11.64 +/- 0.65 0.161% * 2.0159% (0.09 0.02 0.02) = 0.036% QE PHE 59 - QD1 LEU 104 10.12 +/- 0.56 0.370% * 0.5494% (0.02 0.02 0.02) = 0.022% HN LYS+ 66 - QD1 LEU 104 15.43 +/- 0.87 0.029% * 2.4500% (0.11 0.02 0.02) = 0.008% HN LYS+ 81 - QD1 LEU 63 19.00 +/- 0.87 0.007% * 5.4444% (0.24 0.02 0.02) = 0.004% HN LYS+ 81 - QD1 LEU 104 18.68 +/- 0.47 0.008% * 0.6545% (0.03 0.02 0.02) = 0.001% Distance limit 3.26 A violated in 14 structures by 0.54 A, eliminated. Peak unassigned. Peak 2779 (7.60, 0.58, 26.34 ppm): 12 chemical-shift based assignments, quality = 0.546, support = 6.37, residual support = 234.7: HN LEU 63 - QD1 LEU 63 2.92 +/- 0.52 99.168% * 97.5657% (0.55 6.37 234.71) = 99.997% kept HZ2 TRP 87 - QD1 LEU 73 7.67 +/- 0.51 0.472% * 0.3066% (0.55 0.02 0.02) = 0.001% HD21 ASN 28 - QD1 LEU 73 9.02 +/- 0.33 0.157% * 0.4689% (0.84 0.02 0.02) = 0.001% HN ILE 56 - QD1 LEU 63 10.05 +/- 0.52 0.079% * 0.2107% (0.38 0.02 0.02) = 0.000% HN LEU 63 - QD1 LEU 73 12.50 +/- 0.28 0.023% * 0.3066% (0.55 0.02 0.02) = 0.000% HZ2 TRP 87 - QD1 LEU 63 15.02 +/- 0.68 0.009% * 0.3066% (0.55 0.02 0.02) = 0.000% HZ2 TRP 87 - QD1 LEU 104 10.42 +/- 0.53 0.074% * 0.0369% (0.07 0.02 0.02) = 0.000% HN ILE 56 - QD1 LEU 73 17.01 +/- 0.47 0.004% * 0.2107% (0.38 0.02 0.02) = 0.000% HD21 ASN 28 - QD1 LEU 63 21.78 +/- 0.64 0.001% * 0.4689% (0.84 0.02 0.02) = 0.000% HN LEU 63 - QD1 LEU 104 14.62 +/- 0.79 0.009% * 0.0369% (0.07 0.02 0.02) = 0.000% HD21 ASN 28 - QD1 LEU 104 17.74 +/- 0.69 0.003% * 0.0564% (0.10 0.02 0.02) = 0.000% HN ILE 56 - QD1 LEU 104 19.84 +/- 0.69 0.001% * 0.0253% (0.05 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.01 A, kept. Peak 2782 (6.47, 2.84, 53.98 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 4.24, residual support = 21.0: O HN ALA 64 - HA ALA 64 2.72 +/- 0.01 100.000% *100.0000% (0.92 4.24 20.95) = 100.000% kept Distance limit 3.76 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 = 0.656, support = 2.94, residual support = 38.8: T QD PHE 72 - HA ALA 64 3.43 +/- 0.24 66.430% * 72.9276% (0.73 2.96 38.84) = 84.351% kept T HZ PHE 72 - HA ALA 64 3.89 +/- 0.21 33.561% * 26.7806% (0.28 2.84 38.84) = 15.649% kept QE PHE 45 - HA ALA 64 15.04 +/- 0.33 0.009% * 0.2918% (0.43 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2785 (7.34, 2.84, 53.98 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 0.98, residual support = 4.12: HN LEU 67 - HA ALA 64 3.15 +/- 0.10 99.935% * 92.6432% (0.73 0.98 4.12) = 99.999% kept QE PHE 95 - HA ALA 64 12.07 +/- 0.87 0.035% * 2.4893% (0.96 0.02 0.02) = 0.001% HE3 TRP 27 - HA ALA 64 13.03 +/- 0.38 0.021% * 0.7240% (0.28 0.02 0.02) = 0.000% HN THR 23 - HA ALA 64 16.06 +/- 0.29 0.006% * 2.5523% (0.98 0.02 0.02) = 0.000% QD PHE 55 - HA ALA 64 17.72 +/- 0.66 0.003% * 0.9773% (0.38 0.02 0.02) = 0.000% HD1 TRP 49 - HA ALA 64 23.74 +/- 0.70 0.001% * 0.6139% (0.24 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 2786 (0.76, 0.40, 18.57 ppm): 5 chemical-shift based assignments, quality = 0.667, support = 2.34, residual support = 10.8: QG2 VAL 18 - QB ALA 64 2.69 +/- 0.42 99.701% * 96.6996% (0.67 2.34 10.80) = 99.997% kept QG1 VAL 43 - QB ALA 64 8.71 +/- 0.35 0.115% * 1.1867% (0.96 0.02 0.02) = 0.001% QG1 VAL 41 - QB ALA 64 9.14 +/- 0.35 0.083% * 1.2168% (0.98 0.02 0.02) = 0.001% QG2 THR 46 - QB ALA 64 9.18 +/- 0.74 0.091% * 0.6042% (0.49 0.02 0.02) = 0.001% HG LEU 31 - QB ALA 64 13.20 +/- 0.45 0.009% * 0.2926% (0.24 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 2787 (1.44, 0.40, 18.57 ppm): 8 chemical-shift based assignments, quality = 0.87, support = 1.23, residual support = 4.78: QB ALA 61 - QB ALA 64 3.70 +/- 0.17 74.335% * 43.7292% (0.84 1.22 5.00) = 75.755% kept HB3 LEU 67 - QB ALA 64 4.66 +/- 0.26 19.506% * 53.1609% (0.98 1.27 4.12) = 24.166% kept QG LYS+ 66 - QB ALA 64 6.82 +/- 0.47 2.261% * 0.8176% (0.96 0.02 6.95) = 0.043% HG12 ILE 19 - QB ALA 64 6.46 +/- 0.42 2.879% * 0.3210% (0.38 0.02 0.02) = 0.022% HG LEU 73 - QB ALA 64 7.78 +/- 0.30 0.905% * 0.6210% (0.73 0.02 1.22) = 0.013% HG LEU 80 - QB ALA 64 12.17 +/- 0.82 0.066% * 0.4670% (0.55 0.02 0.02) = 0.001% QB ALA 110 - QB ALA 64 12.93 +/- 0.35 0.042% * 0.4163% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 102 - QB ALA 64 17.88 +/- 0.81 0.006% * 0.4670% (0.55 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 2788 (1.44, 2.84, 53.98 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 1.97, residual support = 4.12: HB3 LEU 67 - HA ALA 64 3.33 +/- 0.32 95.986% * 95.5740% (0.98 1.97 4.12) = 99.963% kept QB ALA 61 - HA ALA 64 6.35 +/- 0.15 2.271% * 0.8267% (0.84 0.02 5.00) = 0.020% QG LYS+ 66 - HA ALA 64 7.03 +/- 0.43 1.427% * 0.9462% (0.96 0.02 6.95) = 0.015% HG LEU 73 - HA ALA 64 10.48 +/- 0.52 0.107% * 0.7187% (0.73 0.02 1.22) = 0.001% HG12 ILE 19 - HA ALA 64 9.61 +/- 0.52 0.191% * 0.3715% (0.38 0.02 0.02) = 0.001% HG LEU 80 - HA ALA 64 16.28 +/- 0.98 0.009% * 0.5405% (0.55 0.02 0.02) = 0.000% QB ALA 110 - HA ALA 64 16.27 +/- 0.30 0.008% * 0.4818% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ALA 64 21.11 +/- 0.92 0.002% * 0.5405% (0.55 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 2789 (2.28, 0.40, 18.57 ppm): 6 chemical-shift based assignments, quality = 0.546, support = 3.1, residual support = 38.8: T HB3 PHE 72 - QB ALA 64 2.62 +/- 0.28 99.271% * 96.0459% (0.55 3.10 38.84) = 99.993% kept QG GLU- 15 - QB ALA 64 7.36 +/- 0.65 0.256% * 1.0005% (0.88 0.02 0.02) = 0.003% HB2 ASP- 44 - QB ALA 64 7.31 +/- 0.36 0.268% * 0.8232% (0.73 0.02 0.02) = 0.002% QG GLU- 14 - QB ALA 64 8.29 +/- 0.94 0.189% * 0.7561% (0.67 0.02 0.02) = 0.002% QB MET 11 - QB ALA 64 14.48 +/- 2.09 0.015% * 0.8873% (0.78 0.02 0.02) = 0.000% QG GLN 90 - QB ALA 64 18.45 +/- 0.63 0.001% * 0.4870% (0.43 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 2790 (3.74, 0.40, 18.57 ppm): 3 chemical-shift based assignments, quality = 0.995, support = 2.61, residual support = 5.0: HA ALA 61 - QB ALA 64 2.23 +/- 0.21 99.803% * 99.2116% (1.00 2.61 5.00) = 99.999% kept HD2 PRO 68 - QB ALA 64 6.62 +/- 0.20 0.174% * 0.6374% (0.84 0.02 0.02) = 0.001% HD3 PRO 58 - QB ALA 64 9.20 +/- 0.09 0.023% * 0.1510% (0.20 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2791 (3.99, 0.40, 18.57 ppm): 8 chemical-shift based assignments, quality = 0.783, support = 3.37, residual support = 10.8: HA VAL 18 - QB ALA 64 3.60 +/- 0.17 99.926% * 96.8784% (0.78 3.37 10.80) = 100.000% kept HA SER 48 - QB ALA 64 16.78 +/- 0.65 0.010% * 0.6487% (0.88 0.02 0.02) = 0.000% HA LYS+ 33 - QB ALA 64 15.38 +/- 0.52 0.018% * 0.3578% (0.49 0.02 0.02) = 0.000% HA GLU- 29 - QB ALA 64 16.44 +/- 0.34 0.011% * 0.5338% (0.73 0.02 0.02) = 0.000% HB2 SER 82 - QB ALA 64 17.91 +/- 0.58 0.007% * 0.6487% (0.88 0.02 0.02) = 0.000% HA GLN 32 - QB ALA 64 16.33 +/- 0.44 0.012% * 0.3578% (0.49 0.02 0.02) = 0.000% HD2 PRO 52 - QB ALA 64 16.24 +/- 0.62 0.012% * 0.1733% (0.24 0.02 0.02) = 0.000% HA ALA 88 - QB ALA 64 20.20 +/- 0.44 0.003% * 0.4014% (0.55 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2792 (4.44, 0.40, 18.57 ppm): 5 chemical-shift based assignments, quality = 0.198, support = 1.22, residual support = 2.45: T HA GLN 17 - QB ALA 64 2.95 +/- 0.43 99.552% * 87.1809% (0.20 1.22 2.45) = 99.966% kept HA VAL 42 - QB ALA 64 7.74 +/- 0.37 0.426% * 6.8796% (0.96 0.02 0.02) = 0.034% HA PHE 55 - QB ALA 64 13.80 +/- 0.38 0.012% * 3.0912% (0.43 0.02 0.02) = 0.000% HA SER 37 - QB ALA 64 15.16 +/- 0.50 0.007% * 1.4241% (0.20 0.02 0.02) = 0.000% HA GLN 90 - QB ALA 64 19.00 +/- 0.69 0.002% * 1.4241% (0.20 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 2793 (8.27, 0.40, 18.57 ppm): 1 chemical-shift based assignment, quality = 0.995, support = 2.25, residual support = 10.8: HN VAL 18 - QB ALA 64 3.54 +/- 0.40 100.000% *100.0000% (1.00 2.25 10.80) = 100.000% kept Distance limit 4.11 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 = 0.726, support = 4.98, residual support = 38.8: T QD PHE 72 - QB ALA 64 2.08 +/- 0.16 98.386% * 99.6100% (0.73 4.98 38.84) = 99.997% kept HZ PHE 72 - QB ALA 64 4.39 +/- 0.33 1.610% * 0.1532% (0.28 0.02 38.84) = 0.003% QE PHE 45 - QB ALA 64 11.68 +/- 0.30 0.003% * 0.2368% (0.43 0.02 0.02) = 0.000% Distance limit 3.67 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 = 0.278, support = 4.24, residual support = 21.0: O HN ALA 64 - QB ALA 64 2.14 +/- 0.03 100.000% *100.0000% (0.28 4.24 20.95) = 100.000% kept Distance limit 3.30 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 = 0.456, support = 4.83, residual support = 136.3: O HN LYS+ 65 - HA LYS+ 65 2.87 +/- 0.01 99.995% * 99.9747% (0.46 4.83 136.27) = 100.000% kept HN LYS+ 65 - HA LYS+ 121 15.22 +/- 0.43 0.005% * 0.0253% (0.03 0.02 0.02) = 0.000% Distance limit 3.49 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 = 0.725, support = 0.0197, residual support = 0.0197: HN GLY 16 - HA LYS+ 65 7.05 +/- 0.68 77.602% * 43.4164% (0.74 0.02 0.02) = 98.305% kept HN SER 117 - HA LYS+ 121 8.88 +/- 0.18 21.329% * 1.6455% (0.03 0.02 0.02) = 1.024% HN SER 117 - HA LYS+ 65 15.26 +/- 0.33 0.797% * 26.8653% (0.46 0.02 0.02) = 0.625% HN SER 82 - HA LYS+ 65 25.15 +/- 0.56 0.042% * 23.9468% (0.41 0.02 0.02) = 0.029% HN GLY 16 - HA LYS+ 121 19.29 +/- 0.82 0.205% * 2.6592% (0.05 0.02 0.02) = 0.016% HN SER 82 - HA LYS+ 121 27.24 +/- 0.32 0.025% * 1.4667% (0.02 0.02 0.02) = 0.001% Distance limit 3.67 A violated in 20 structures by 3.38 A, eliminated. Peak unassigned. Peak 2799 (6.93, 0.40, 18.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2800 (6.97, 2.84, 53.98 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 4.06, residual support = 38.8: QE PHE 72 - HA ALA 64 3.34 +/- 0.20 99.999% * 99.0568% (0.38 4.06 38.84) = 100.000% kept HD22 ASN 28 - HA ALA 64 22.53 +/- 0.37 0.001% * 0.9432% (0.73 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2801 (4.21, 1.80, 33.13 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 1.86, residual support = 2.61: HA ASP- 62 - QB LYS+ 65 3.05 +/- 0.24 99.998% * 98.8534% (0.61 1.86 2.61) = 100.000% kept HB THR 26 - QB LYS+ 65 18.55 +/- 0.39 0.002% * 0.4879% (0.28 0.02 0.02) = 0.000% HA SER 82 - QB LYS+ 65 24.94 +/- 0.43 0.000% * 0.6587% (0.38 0.02 0.02) = 0.000% Distance limit 3.66 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 = 0.546, support = 5.55, residual support = 136.3: O HN LYS+ 65 - QB LYS+ 65 2.15 +/- 0.06 100.000% *100.0000% (0.55 5.55 136.27) = 100.000% kept Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 2803 (7.29, 1.80, 33.13 ppm): 3 chemical-shift based assignments, quality = 0.236, support = 6.09, residual support = 27.2: HN LYS+ 66 - QB LYS+ 65 2.95 +/- 0.09 99.489% * 97.5478% (0.24 6.09 27.15) = 99.993% kept QD PHE 60 - QB LYS+ 65 7.20 +/- 0.39 0.511% * 1.2537% (0.92 0.02 0.02) = 0.007% HN LYS+ 81 - QB LYS+ 65 22.11 +/- 0.55 0.001% * 1.1985% (0.88 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 2804 (6.93, 1.50, 25.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2805 (3.97, 1.38, 25.13 ppm): 28 chemical-shift based assignments, quality = 0.726, support = 4.68, residual support = 136.3: O T HA LYS+ 65 - HG3 LYS+ 65 2.82 +/- 0.75 95.792% * 94.3491% (0.73 4.68 136.27) = 99.990% kept HA GLN 32 - HG3 LYS+ 33 6.03 +/- 0.88 3.469% * 0.2037% (0.37 0.02 10.06) = 0.008% HA2 GLY 16 - HG3 LYS+ 65 7.29 +/- 1.74 0.585% * 0.3369% (0.61 0.02 0.02) = 0.002% HA GLN 32 - HG3 LYS+ 102 11.66 +/- 1.22 0.046% * 0.1894% (0.34 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 102 13.49 +/- 1.23 0.020% * 0.2674% (0.48 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 33 15.29 +/- 1.25 0.010% * 0.2877% (0.52 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 102 14.58 +/- 1.66 0.014% * 0.1654% (0.30 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 65 14.48 +/- 0.66 0.012% * 0.0913% (0.16 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 106 15.24 +/- 0.49 0.009% * 0.1184% (0.21 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 33 17.88 +/- 1.17 0.004% * 0.2877% (0.52 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 106 14.52 +/- 0.61 0.012% * 0.0732% (0.13 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 33 19.58 +/- 0.88 0.002% * 0.3444% (0.62 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 65 21.13 +/- 1.22 0.002% * 0.4033% (0.73 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 106 14.14 +/- 0.48 0.013% * 0.0321% (0.06 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 106 20.53 +/- 1.19 0.002% * 0.1417% (0.26 0.02 0.02) = 0.000% HA GLN 32 - HG3 LYS+ 106 18.67 +/- 0.51 0.002% * 0.0838% (0.15 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 102 23.89 +/- 1.32 0.001% * 0.2674% (0.48 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 65 25.41 +/- 0.82 0.000% * 0.3369% (0.61 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 106 21.74 +/- 0.34 0.001% * 0.1417% (0.26 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 33 22.95 +/- 1.07 0.001% * 0.1780% (0.32 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 106 21.47 +/- 0.75 0.001% * 0.1184% (0.21 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 102 26.18 +/- 0.76 0.000% * 0.3201% (0.58 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 102 20.49 +/- 0.94 0.001% * 0.0725% (0.13 0.02 0.02) = 0.000% HA GLN 32 - HG3 LYS+ 65 24.91 +/- 0.81 0.000% * 0.2386% (0.43 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 102 28.02 +/- 1.56 0.000% * 0.3201% (0.58 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 33 21.71 +/- 1.08 0.001% * 0.0780% (0.14 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 33 30.22 +/- 0.96 0.000% * 0.3444% (0.62 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 65 29.32 +/- 0.90 0.000% * 0.2084% (0.38 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2806 (7.81, 1.38, 25.13 ppm): 8 chemical-shift based assignments, quality = 0.213, support = 2.59, residual support = 11.6: HN ASP- 105 - HG3 LYS+ 106 3.98 +/- 0.17 99.218% * 91.8664% (0.21 2.59 11.58) = 99.989% kept HN ASP- 105 - HG3 LYS+ 102 9.80 +/- 0.64 0.531% * 1.6049% (0.48 0.02 0.02) = 0.009% HN ALA 88 - HG3 LYS+ 102 12.56 +/- 1.60 0.142% * 0.7357% (0.22 0.02 0.02) = 0.001% HN ALA 88 - HG3 LYS+ 106 13.07 +/- 0.57 0.085% * 0.3257% (0.10 0.02 0.02) = 0.000% HN ASP- 105 - HG3 LYS+ 33 17.71 +/- 0.52 0.013% * 1.7268% (0.52 0.02 0.02) = 0.000% HN ASP- 105 - HG3 LYS+ 65 20.47 +/- 0.51 0.005% * 2.0220% (0.61 0.02 0.02) = 0.000% HN ALA 88 - HG3 LYS+ 33 20.97 +/- 0.99 0.005% * 0.7916% (0.24 0.02 0.02) = 0.000% HN ALA 88 - HG3 LYS+ 65 28.04 +/- 0.74 0.001% * 0.9269% (0.28 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 2807 (7.29, 4.07, 57.65 ppm): 3 chemical-shift based assignments, quality = 0.236, support = 4.9, residual support = 108.4: O HN LYS+ 66 - HA LYS+ 66 2.91 +/- 0.01 99.951% * 96.9666% (0.24 4.90 108.38) = 99.999% kept QD PHE 60 - HA LYS+ 66 10.41 +/- 0.25 0.049% * 1.5508% (0.92 0.02 0.02) = 0.001% HN LYS+ 81 - HA LYS+ 66 27.46 +/- 0.56 0.000% * 1.4826% (0.88 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 2808 (7.29, 1.82, 33.88 ppm): 3 chemical-shift based assignments, quality = 0.236, support = 4.81, residual support = 108.4: O HN LYS+ 66 - QB LYS+ 66 2.24 +/- 0.09 99.969% * 96.9120% (0.24 4.81 108.38) = 99.999% kept QD PHE 60 - QB LYS+ 66 8.65 +/- 0.26 0.031% * 1.5787% (0.92 0.02 0.02) = 0.001% HN LYS+ 81 - QB LYS+ 66 24.01 +/- 0.54 0.000% * 1.5093% (0.88 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2809 (7.29, 1.44, 25.66 ppm): 3 chemical-shift based assignments, quality = 0.236, support = 4.57, residual support = 108.4: HN LYS+ 66 - QG LYS+ 66 3.40 +/- 0.48 99.816% * 96.7574% (0.24 4.57 108.38) = 99.997% kept QD PHE 60 - QG LYS+ 66 9.84 +/- 0.62 0.184% * 1.6578% (0.92 0.02 0.02) = 0.003% HN LYS+ 81 - QG LYS+ 66 25.27 +/- 0.76 0.001% * 1.5848% (0.88 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 2810 (7.29, 1.51, 29.56 ppm): 6 chemical-shift based assignments, quality = 0.236, support = 4.79, residual support = 108.4: HN LYS+ 66 - QD LYS+ 66 3.10 +/- 0.68 99.787% * 96.5801% (0.24 4.79 108.38) = 99.997% kept QD PHE 60 - QD LYS+ 66 9.32 +/- 0.81 0.168% * 1.5802% (0.92 0.02 0.02) = 0.003% QD PHE 60 - HD2 LYS+ 121 13.41 +/- 0.33 0.028% * 0.1488% (0.09 0.02 0.02) = 0.000% HN LYS+ 81 - QD LYS+ 66 24.68 +/- 1.09 0.001% * 1.5106% (0.88 0.02 0.02) = 0.000% HN LYS+ 66 - HD2 LYS+ 121 14.62 +/- 0.50 0.017% * 0.0380% (0.02 0.02 0.02) = 0.000% HN LYS+ 81 - HD2 LYS+ 121 26.97 +/- 0.58 0.000% * 0.1423% (0.08 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 2811 (1.45, 1.98, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.197, support = 3.67, residual support = 44.7: O HB3 LEU 67 - HB2 LEU 67 1.75 +/- 0.00 84.939% * 32.4254% (0.18 3.20 44.66) = 73.736% kept O HG LEU 67 - HB2 LEU 67 2.34 +/- 0.07 15.011% * 65.3523% (0.24 4.97 44.66) = 26.263% kept QG LYS+ 66 - HB2 LEU 67 6.50 +/- 0.22 0.034% * 0.3600% (0.32 0.02 8.39) = 0.000% HG LEU 40 - HB2 LEU 67 9.26 +/- 0.63 0.004% * 0.3600% (0.32 0.02 0.02) = 0.000% QB ALA 61 - HB2 LEU 67 7.80 +/- 0.20 0.011% * 0.1068% (0.10 0.02 0.02) = 0.000% HG LEU 73 - HB2 LEU 67 11.57 +/- 0.84 0.001% * 0.4983% (0.45 0.02 0.02) = 0.000% T HB3 LEU 115 - HB2 LEU 67 12.96 +/- 0.59 0.001% * 0.3600% (0.32 0.02 0.02) = 0.000% HG2 LYS+ 102 - HB2 LEU 67 21.58 +/- 0.92 0.000% * 0.5371% (0.48 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.00 A, kept. Peak 2812 (0.99, 1.98, 42.52 ppm): 5 chemical-shift based assignments, quality = 0.449, support = 2.99, residual support = 44.7: O QD1 LEU 67 - HB2 LEU 67 3.16 +/- 0.03 99.689% * 98.0285% (0.45 2.99 44.66) = 99.998% kept T QD2 LEU 40 - HB2 LEU 67 8.52 +/- 0.38 0.273% * 0.6792% (0.47 0.02 0.02) = 0.002% HG3 LYS+ 74 - HB2 LEU 67 13.25 +/- 1.30 0.023% * 0.4309% (0.30 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 LEU 67 16.14 +/- 0.34 0.006% * 0.5561% (0.38 0.02 0.02) = 0.000% HB VAL 75 - HB2 LEU 67 14.88 +/- 0.86 0.010% * 0.3052% (0.21 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.09 A, kept. Peak 2813 (5.01, 0.92, 24.07 ppm): 2 chemical-shift based assignments, quality = 0.236, support = 2.91, residual support = 44.7: HA LEU 67 - QD2 LEU 67 2.85 +/- 0.81 99.989% * 97.9265% (0.24 2.91 44.66) = 100.000% kept HA ASP- 76 - QD2 LEU 67 15.62 +/- 0.65 0.011% * 2.0735% (0.73 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 4 structures by 0.23 A, kept. Peak 2814 (1.47, 0.98, 27.63 ppm): 6 chemical-shift based assignments, quality = 0.487, support = 2.58, residual support = 44.7: O HG LEU 67 - QD1 LEU 67 2.10 +/- 0.01 99.229% * 94.7483% (0.49 2.58 44.66) = 99.991% kept HB3 LEU 40 - QD1 LEU 67 5.91 +/- 1.24 0.463% * 1.2589% (0.84 0.02 0.02) = 0.006% QB ALA 120 - QD1 LEU 67 7.77 +/- 1.39 0.075% * 1.5071% (1.00 0.02 0.02) = 0.001% T HG LEU 40 - QD1 LEU 67 6.47 +/- 1.16 0.227% * 0.4893% (0.32 0.02 0.02) = 0.001% T HG LEU 115 - QD1 LEU 67 12.84 +/- 1.67 0.003% * 1.5071% (1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD1 LEU 67 12.17 +/- 1.52 0.004% * 0.4893% (0.32 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 2815 (1.99, 0.98, 27.63 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 1.57, residual support = 22.5: HG2 PRO 68 - QD1 LEU 67 3.52 +/- 0.10 99.604% * 96.4567% (0.84 1.57 22.46) = 99.996% kept HB ILE 19 - QD1 LEU 67 9.80 +/- 0.91 0.267% * 1.0661% (0.73 0.02 0.02) = 0.003% HB2 LEU 115 - QD1 LEU 67 12.61 +/- 1.87 0.074% * 0.6306% (0.43 0.02 0.02) = 0.000% QB GLU- 114 - QD1 LEU 67 14.01 +/- 1.51 0.031% * 0.8905% (0.61 0.02 0.02) = 0.000% HG3 PRO 58 - QD1 LEU 67 14.64 +/- 0.75 0.020% * 0.7146% (0.49 0.02 0.02) = 0.000% HB3 GLU- 25 - QD1 LEU 67 19.15 +/- 0.54 0.004% * 0.2415% (0.16 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 3 structures by 0.15 A, kept. Peak 2816 (0.93, 1.46, 26.01 ppm): 2 chemical-shift based assignments, quality = 0.726, support = 3.25, residual support = 44.7: O QD2 LEU 67 - HG LEU 67 2.10 +/- 0.01 99.219% * 99.7255% (0.73 3.25 44.66) = 99.998% kept T QD1 LEU 40 - HG LEU 67 5.63 +/- 1.36 0.781% * 0.2745% (0.32 0.02 0.02) = 0.002% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2817 (0.63, 0.98, 27.63 ppm): 2 chemical-shift based assignments, quality = 0.661, support = 0.02, residual support = 0.02: QG1 VAL 83 - QD1 LEU 67 13.38 +/- 0.60 72.395% * 28.1911% (0.38 0.02 0.02) = 50.728% kept QG2 ILE 89 - QD1 LEU 67 15.79 +/- 0.82 27.605% * 71.8089% (0.96 0.02 0.02) = 49.272% kept Distance limit 3.34 A violated in 20 structures by 9.33 A, eliminated. Peak unassigned. Peak 2818 (6.71, 0.98, 27.63 ppm): 2 chemical-shift based assignments, quality = 0.858, support = 2.39, residual support = 12.4: HZ PHE 72 - QD1 LEU 67 3.82 +/- 1.25 49.326% * 91.9940% (0.92 2.47 12.35) = 91.793% kept QD PHE 72 - QD1 LEU 67 3.74 +/- 0.33 50.674% * 8.0060% (0.14 1.47 12.35) = 8.207% kept Distance limit 3.53 A violated in 0 structures by 0.01 A, kept. Peak 2819 (7.00, 0.98, 27.63 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 2.51, residual support = 12.4: QE PHE 72 - QD1 LEU 67 2.77 +/- 0.57 99.999% * 98.9837% (0.61 2.51 12.35) = 100.000% kept HN ALA 47 - QD1 LEU 67 18.89 +/- 0.82 0.001% * 1.0163% (0.78 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2820 (4.10, 1.46, 26.01 ppm): 4 chemical-shift based assignments, quality = 0.662, support = 0.0196, residual support = 0.0196: HA ALA 124 - HG LEU 67 11.67 +/- 1.12 87.993% * 22.1115% (0.67 0.02 0.02) = 86.857% kept HA GLU- 36 - HG LEU 67 18.81 +/- 0.70 5.740% * 29.2564% (0.88 0.02 0.02) = 7.497% kept HA ARG+ 54 - HG LEU 67 19.13 +/- 0.83 4.717% * 16.1367% (0.49 0.02 0.02) = 3.398% kept HA LYS+ 81 - HG LEU 67 23.20 +/- 0.84 1.550% * 32.4954% (0.98 0.02 0.02) = 2.248% Distance limit 4.21 A violated in 20 structures by 7.23 A, eliminated. Peak unassigned. Peak 2821 (5.02, 1.46, 26.01 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 0.02, residual support = 0.02: HA ASP- 76 - HG LEU 67 17.85 +/- 0.72 100.000% *100.0000% (0.92 0.02 0.02) = 100.000% kept Distance limit 4.14 A violated in 20 structures by 13.71 A, eliminated. Peak unassigned. Peak 2822 (7.31, 1.46, 26.01 ppm): 3 chemical-shift based assignments, quality = 0.708, support = 0.0198, residual support = 0.0198: HE3 TRP 27 - HG LEU 67 13.67 +/- 0.56 85.845% * 48.5020% (0.73 0.02 0.02) = 90.306% kept QD PHE 55 - HG LEU 67 19.86 +/- 1.37 9.871% * 40.5122% (0.61 0.02 0.02) = 8.673% kept HN LYS+ 81 - HG LEU 67 22.55 +/- 0.71 4.284% * 10.9858% (0.16 0.02 0.02) = 1.021% Distance limit 3.98 A violated in 20 structures by 9.44 A, eliminated. Peak unassigned. Peak 2823 (1.99, 1.43, 42.52 ppm): 6 chemical-shift based assignments, quality = 0.732, support = 0.0199, residual support = 22.3: HG2 PRO 68 - HB3 LEU 67 4.64 +/- 0.23 99.168% * 25.7106% (0.74 0.02 22.46) = 99.354% kept T HB ILE 19 - HB3 LEU 67 11.20 +/- 0.50 0.572% * 22.3518% (0.64 0.02 0.02) = 0.499% HB2 LEU 115 - HB3 LEU 67 14.20 +/- 1.08 0.136% * 13.2223% (0.38 0.02 0.02) = 0.070% QB GLU- 114 - HB3 LEU 67 16.27 +/- 0.35 0.056% * 18.6698% (0.54 0.02 0.02) = 0.041% HG3 PRO 58 - HB3 LEU 67 16.15 +/- 0.37 0.060% * 14.9828% (0.43 0.02 0.02) = 0.035% HB3 GLU- 25 - HB3 LEU 67 22.79 +/- 0.57 0.008% * 5.0627% (0.15 0.02 0.02) = 0.002% Distance limit 2.79 A violated in 20 structures by 1.84 A, eliminated. Peak unassigned. Peak 2824 (5.03, 1.43, 42.52 ppm): 1 chemical-shift based assignment, quality = 0.245, support = 0.02, residual support = 0.02: HA ASP- 76 - HB3 LEU 67 18.71 +/- 0.68 100.000% *100.0000% (0.25 0.02 0.02) = 100.000% kept Distance limit 3.87 A violated in 20 structures by 14.84 A, eliminated. Peak unassigned. Peak 2825 (7.36, 1.43, 42.52 ppm): 4 chemical-shift based assignments, quality = 0.245, support = 4.7, residual support = 44.7: O HN LEU 67 - HB3 LEU 67 3.42 +/- 0.07 99.990% * 96.3641% (0.25 4.70 44.66) = 100.000% kept HD2 HIS 22 - HB3 LEU 67 17.03 +/- 0.55 0.007% * 1.4102% (0.84 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 LEU 67 19.40 +/- 0.72 0.003% * 1.0711% (0.64 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 LEU 67 26.71 +/- 0.86 0.000% * 1.1546% (0.69 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 2826 (5.01, 1.98, 42.52 ppm): 2 chemical-shift based assignments, quality = 0.115, support = 4.94, residual support = 44.7: O HA LEU 67 - HB2 LEU 67 2.79 +/- 0.16 99.999% * 98.7675% (0.11 4.94 44.66) = 100.000% kept HA ASP- 76 - HB2 LEU 67 18.00 +/- 0.49 0.001% * 1.2325% (0.35 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 2827 (7.00, 1.98, 42.52 ppm): 2 chemical-shift based assignments, quality = 0.295, support = 2.17, residual support = 12.4: QE PHE 72 - HB2 LEU 67 3.67 +/- 0.27 99.997% * 98.8220% (0.30 2.17 12.35) = 100.000% kept HN ALA 47 - HB2 LEU 67 20.68 +/- 0.59 0.003% * 1.1780% (0.38 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2828 (7.35, 1.98, 42.52 ppm): 6 chemical-shift based assignments, quality = 0.449, support = 4.55, residual support = 44.7: O HN LEU 67 - HB2 LEU 67 2.13 +/- 0.07 99.997% * 98.8773% (0.45 4.55 44.66) = 100.000% kept QE PHE 95 - HB2 LEU 67 13.66 +/- 0.86 0.002% * 0.1528% (0.16 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 LEU 67 16.90 +/- 0.51 0.000% * 0.3140% (0.32 0.02 0.02) = 0.000% HN THR 23 - HB2 LEU 67 17.40 +/- 0.49 0.000% * 0.1767% (0.18 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 LEU 67 25.73 +/- 0.71 0.000% * 0.4154% (0.43 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 LEU 67 20.52 +/- 0.75 0.000% * 0.0637% (0.07 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 2831 (6.72, 1.98, 42.52 ppm): 1 chemical-shift based assignment, quality = 0.353, support = 2.11, residual support = 12.4: T HZ PHE 72 - HB2 LEU 67 4.37 +/- 0.19 100.000% *100.0000% (0.35 2.11 12.35) = 100.000% kept Distance limit 4.23 A violated in 4 structures by 0.17 A, kept. Peak 2832 (3.78, 2.11, 31.99 ppm): 4 chemical-shift based assignments, quality = 0.453, support = 3.97, residual support = 59.2: O T HA VAL 24 - HB VAL 24 2.86 +/- 0.18 99.990% * 98.2147% (0.45 3.97 59.20) = 100.000% kept HA LYS+ 38 - HB2 PRO 68 13.81 +/- 0.82 0.009% * 0.6438% (0.59 0.02 0.02) = 0.000% HA LYS+ 38 - HB VAL 24 20.03 +/- 0.29 0.001% * 0.6550% (0.60 0.02 0.02) = 0.000% T HA VAL 24 - HB2 PRO 68 23.82 +/- 0.48 0.000% * 0.4866% (0.44 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2833 (1.11, 2.11, 31.99 ppm): 10 chemical-shift based assignments, quality = 0.567, support = 3.33, residual support = 59.2: O T QG1 VAL 24 - HB VAL 24 2.13 +/- 0.01 99.991% * 96.5635% (0.57 3.33 59.20) = 100.000% kept HB3 LEU 31 - HB VAL 24 11.15 +/- 0.27 0.005% * 0.2978% (0.29 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 PRO 68 12.58 +/- 0.83 0.003% * 0.2558% (0.25 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 PRO 68 15.06 +/- 0.64 0.001% * 0.2213% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 PRO 68 17.97 +/- 0.53 0.000% * 0.6515% (0.64 0.02 0.02) = 0.000% QG1 VAL 107 - HB VAL 24 18.18 +/- 0.73 0.000% * 0.2251% (0.22 0.02 0.02) = 0.000% T QG1 VAL 24 - HB2 PRO 68 21.79 +/- 0.82 0.000% * 0.5693% (0.56 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 PRO 68 19.92 +/- 0.84 0.000% * 0.2928% (0.29 0.02 0.02) = 0.000% HG13 ILE 119 - HB VAL 24 21.35 +/- 0.82 0.000% * 0.2602% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB VAL 24 25.24 +/- 0.67 0.000% * 0.6628% (0.65 0.02 0.02) = 0.000% Distance limit 3.22 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 = 0.0934, support = 5.09, residual support = 21.8: O HN ASN 69 - HB2 PRO 68 2.39 +/- 0.08 83.281% * 18.1455% (0.09 4.98 18.47) = 76.790% kept HN GLU- 25 - HB VAL 24 3.24 +/- 0.35 16.122% * 26.3268% (0.11 5.85 35.45) = 21.568% kept HN ASN 28 - HB VAL 24 5.48 +/- 0.26 0.591% * 54.6532% (0.63 2.16 12.72) = 1.642% HN ASP- 44 - HB VAL 24 12.29 +/- 0.77 0.005% * 0.1084% (0.13 0.02 0.02) = 0.000% HN ASN 28 - HB2 PRO 68 23.15 +/- 0.55 0.000% * 0.4969% (0.62 0.02 0.02) = 0.000% HN ASP- 44 - HB2 PRO 68 18.55 +/- 0.61 0.000% * 0.1065% (0.13 0.02 0.02) = 0.000% HN ASN 69 - HB VAL 24 24.17 +/- 0.49 0.000% * 0.0741% (0.09 0.02 0.02) = 0.000% HN GLU- 25 - HB2 PRO 68 25.87 +/- 0.42 0.000% * 0.0885% (0.11 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 2835 (9.23, 2.11, 31.99 ppm): 2 chemical-shift based assignments, quality = 0.134, support = 4.38, residual support = 59.2: O HN VAL 24 - HB VAL 24 2.19 +/- 0.15 100.000% * 99.5530% (0.13 4.38 59.20) = 100.000% kept HN VAL 24 - HB2 PRO 68 25.30 +/- 0.48 0.000% * 0.4470% (0.13 0.02 0.02) = 0.000% Distance limit 3.30 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 = 0.287, support = 3.55, residual support = 30.5: O HD3 PRO 68 - HG2 PRO 68 2.91 +/- 0.00 99.993% * 97.1906% (0.29 3.55 30.54) = 100.000% kept HB2 PHE 59 - HG2 PRO 68 14.62 +/- 0.52 0.006% * 0.1625% (0.09 0.02 0.02) = 0.000% HB3 CYS 53 - HG2 PRO 68 23.99 +/- 0.91 0.000% * 0.7851% (0.41 0.02 0.02) = 0.000% QB PHE 55 - HG2 PRO 68 22.64 +/- 0.72 0.000% * 0.4484% (0.23 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG2 PRO 68 26.99 +/- 1.92 0.000% * 0.8171% (0.43 0.02 0.02) = 0.000% HD3 PRO 93 - HG2 PRO 68 27.65 +/- 0.75 0.000% * 0.5963% (0.31 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2837 (3.75, 1.98, 27.31 ppm): 3 chemical-shift based assignments, quality = 0.359, support = 3.25, residual support = 30.5: O HD2 PRO 68 - HG2 PRO 68 2.30 +/- 0.00 99.997% * 99.3625% (0.36 3.25 30.54) = 100.000% kept HA ALA 61 - HG2 PRO 68 13.00 +/- 0.26 0.003% * 0.3998% (0.23 0.02 0.02) = 0.000% HA VAL 24 - HG2 PRO 68 22.18 +/- 0.63 0.000% * 0.2377% (0.14 0.02 0.02) = 0.000% Distance limit 3.86 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 = 0.611, support = 4.43, residual support = 45.8: O HD3 PRO 68 - HG3 PRO 68 2.30 +/- 0.00 72.726% * 65.1817% (0.67 4.26 30.54) = 86.059% kept O T HD2 ARG+ 54 - HG2 ARG+ 54 2.79 +/- 0.15 23.349% * 32.8754% (0.26 5.46 139.72) = 13.935% kept QB PHE 55 - HG2 ARG+ 54 5.46 +/- 1.46 3.309% * 0.0661% (0.14 0.02 3.02) = 0.004% HB3 CYS 53 - HG2 ARG+ 54 5.85 +/- 0.97 0.609% * 0.1157% (0.25 0.02 30.07) = 0.001% HD3 PRO 93 - HG2 ARG+ 54 12.31 +/- 0.90 0.003% * 0.0879% (0.19 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 PRO 68 14.00 +/- 0.70 0.002% * 0.0907% (0.20 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 ARG+ 54 12.93 +/- 0.59 0.002% * 0.0239% (0.05 0.02 0.02) = 0.000% HB3 CYS 53 - HG3 PRO 68 23.95 +/- 1.05 0.000% * 0.4383% (0.96 0.02 0.02) = 0.000% QB PHE 55 - HG3 PRO 68 22.14 +/- 0.87 0.000% * 0.2504% (0.55 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG3 PRO 68 26.62 +/- 1.98 0.000% * 0.4562% (1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HG3 PRO 68 27.65 +/- 0.91 0.000% * 0.3330% (0.73 0.02 0.02) = 0.000% HD3 PRO 68 - HG2 ARG+ 54 23.48 +/- 0.89 0.000% * 0.0807% (0.18 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 2839 (3.75, 1.86, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 3.95, residual support = 30.5: O HD2 PRO 68 - HG3 PRO 68 2.87 +/- 0.00 99.980% * 99.2053% (0.84 3.95 30.54) = 100.000% kept HA ALA 61 - HG3 PRO 68 13.14 +/- 0.41 0.011% * 0.3285% (0.55 0.02 0.02) = 0.000% HA ALA 61 - HG2 ARG+ 54 14.05 +/- 1.05 0.008% * 0.0867% (0.14 0.02 0.02) = 0.000% HA VAL 24 - HG3 PRO 68 23.37 +/- 0.71 0.000% * 0.1953% (0.32 0.02 0.02) = 0.000% HD2 PRO 68 - HG2 ARG+ 54 23.75 +/- 0.80 0.000% * 0.1326% (0.22 0.02 0.02) = 0.000% HA VAL 24 - HG2 ARG+ 54 23.30 +/- 1.34 0.000% * 0.0515% (0.09 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2840 (3.33, 3.75, 50.60 ppm): 6 chemical-shift based assignments, quality = 0.956, support = 5.31, residual support = 30.5: O T HD3 PRO 68 - HD2 PRO 68 1.75 +/- 0.00 99.999% * 98.4623% (0.96 5.31 30.54) = 100.000% kept HB2 PHE 59 - HD2 PRO 68 12.80 +/- 0.31 0.001% * 0.3238% (0.84 0.02 0.02) = 0.000% QB PHE 55 - HD2 PRO 68 20.91 +/- 0.59 0.000% * 0.3857% (1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HD2 PRO 68 21.90 +/- 0.83 0.000% * 0.2586% (0.67 0.02 0.02) = 0.000% T HD3 PRO 93 - HD2 PRO 68 25.86 +/- 0.60 0.000% * 0.3579% (0.92 0.02 0.02) = 0.000% HD2 ARG+ 54 - HD2 PRO 68 24.84 +/- 1.90 0.000% * 0.2117% (0.55 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 2841 (3.75, 3.33, 50.60 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 5.31, residual support = 30.5: O T HD2 PRO 68 - HD3 PRO 68 1.75 +/- 0.00 99.998% * 99.4697% (0.84 5.31 30.54) = 100.000% kept HA ALA 61 - HD3 PRO 68 10.91 +/- 0.43 0.002% * 0.2448% (0.55 0.02 0.02) = 0.000% HA VAL 24 - HD3 PRO 68 22.22 +/- 0.67 0.000% * 0.1455% (0.32 0.02 0.02) = 0.000% HA ALA 61 - HD3 PRO 93 18.80 +/- 0.66 0.000% * 0.0448% (0.10 0.02 0.02) = 0.000% HA VAL 24 - HD3 PRO 93 18.99 +/- 0.64 0.000% * 0.0266% (0.06 0.02 0.02) = 0.000% T HD2 PRO 68 - HD3 PRO 93 25.86 +/- 0.60 0.000% * 0.0685% (0.15 0.02 0.02) = 0.000% Distance limit 2.70 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 = 0.236, support = 5.27, residual support = 22.5: O HA LEU 67 - HD3 PRO 68 1.97 +/- 0.04 99.998% * 98.5686% (0.24 5.27 22.46) = 100.000% kept HA ASP- 76 - HD3 PRO 93 12.01 +/- 0.55 0.002% * 0.2109% (0.13 0.02 0.02) = 0.000% HA ASP- 76 - HD3 PRO 68 21.40 +/- 0.70 0.000% * 1.1520% (0.73 0.02 0.02) = 0.000% HA LEU 67 - HD3 PRO 93 24.92 +/- 0.59 0.000% * 0.0685% (0.04 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2845 (5.01, 3.75, 50.60 ppm): 2 chemical-shift based assignments, quality = 0.236, support = 4.23, residual support = 22.5: O HA LEU 67 - HD2 PRO 68 2.66 +/- 0.10 100.000% * 98.5662% (0.24 4.23 22.46) = 100.000% kept HA ASP- 76 - HD2 PRO 68 20.64 +/- 0.57 0.000% * 1.4338% (0.73 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 2846 (7.70, 2.90, 37.49 ppm): 4 chemical-shift based assignments, quality = 0.375, support = 3.07, residual support = 49.5: O HD21 ASN 69 - HB2 ASN 69 2.87 +/- 0.59 99.904% * 97.5936% (0.38 3.07 49.53) = 99.999% kept HN GLN 17 - HB2 ASN 69 10.15 +/- 1.24 0.095% * 1.1293% (0.67 0.02 0.02) = 0.001% HE3 TRP 87 - HB2 ASN 69 24.63 +/- 0.75 0.000% * 0.5497% (0.32 0.02 0.02) = 0.000% HN TRP 87 - HB2 ASN 69 26.31 +/- 0.61 0.000% * 0.7273% (0.43 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2847 (8.82, 2.90, 37.49 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 4.75, residual support = 49.5: O HN ASN 69 - HB2 ASN 69 3.79 +/- 0.07 99.996% * 99.9383% (0.92 4.75 49.53) = 100.000% kept HN ASN 28 - HB2 ASN 69 20.54 +/- 0.38 0.004% * 0.0617% (0.14 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 2848 (7.69, 2.81, 37.49 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 3.07, residual support = 49.5: O HD21 ASN 69 - HB3 ASN 69 3.02 +/- 0.57 99.853% * 98.7187% (0.98 3.07 49.53) = 99.999% kept HN GLN 17 - HB3 ASN 69 10.36 +/- 1.26 0.146% * 0.6278% (0.96 0.02 0.02) = 0.001% HN TRP 87 - HB3 ASN 69 27.30 +/- 0.48 0.000% * 0.6534% (1.00 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 2849 (8.82, 2.81, 37.49 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 4.26, residual support = 49.5: O HN ASN 69 - HB3 ASN 69 3.52 +/- 0.19 99.998% * 99.9312% (0.92 4.26 49.53) = 100.000% kept HN ASN 28 - HB3 ASN 69 21.84 +/- 0.48 0.002% * 0.0688% (0.14 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 2850 (7.71, 4.68, 53.57 ppm): 3 chemical-shift based assignments, quality = 0.627, support = 0.0198, residual support = 0.0198: HN ALA 61 - HA ASN 69 14.69 +/- 0.49 94.186% * 29.2518% (0.61 0.02 0.02) = 91.834% kept HE3 TRP 87 - HA ASN 69 24.40 +/- 0.49 4.560% * 47.2731% (0.98 0.02 0.02) = 7.185% kept HN ALA 91 - HA ASN 69 30.26 +/- 0.42 1.254% * 23.4751% (0.49 0.02 0.02) = 0.981% Distance limit 4.01 A violated in 20 structures by 10.56 A, eliminated. Peak unassigned. Peak 2851 (6.35, 4.68, 53.57 ppm): 1 chemical-shift based assignment, quality = 0.783, support = 0.02, residual support = 0.02: HZ3 TRP 27 - HA ASN 69 15.44 +/- 0.27 100.000% *100.0000% (0.78 0.02 0.02) = 100.000% kept Distance limit 3.80 A violated in 20 structures by 11.64 A, eliminated. Peak unassigned. Peak 2852 (1.31, 4.01, 61.79 ppm): 6 chemical-shift based assignments, quality = 0.268, support = 0.0198, residual support = 0.0198: QG2 THR 77 - HB2 SER 82 9.61 +/- 0.51 46.833% * 10.3951% (0.25 0.02 0.02) = 49.573% kept T QB ALA 88 - HB2 SER 82 10.45 +/- 0.66 29.448% * 7.7009% (0.19 0.02 0.02) = 23.092% kept HG2 LYS+ 38 - HA VAL 70 10.94 +/- 0.62 21.855% * 9.6387% (0.24 0.02 0.02) = 21.451% kept QG2 THR 77 - HA VAL 70 17.66 +/- 0.27 1.193% * 40.0762% (0.98 0.02 0.02) = 4.867% kept QB ALA 88 - HA VAL 70 22.15 +/- 0.37 0.305% * 29.6892% (0.73 0.02 0.02) = 0.923% HG2 LYS+ 38 - HB2 SER 82 21.75 +/- 1.38 0.366% * 2.5001% (0.06 0.02 0.02) = 0.093% Distance limit 3.71 A violated in 20 structures by 4.72 A, eliminated. Peak unassigned. Peak 2853 (8.14, 4.01, 61.79 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 5.53, residual support = 33.3: O HN LEU 71 - HA VAL 70 2.25 +/- 0.01 100.000% * 99.7827% (0.73 5.53 33.34) = 100.000% kept HN LEU 71 - HB2 SER 82 20.50 +/- 0.81 0.000% * 0.0935% (0.19 0.02 0.02) = 0.000% HN GLU- 114 - HA VAL 70 21.07 +/- 0.26 0.000% * 0.0983% (0.20 0.02 0.02) = 0.000% HN GLU- 114 - HB2 SER 82 27.66 +/- 0.55 0.000% * 0.0255% (0.05 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 2854 (6.71, 2.20, 34.17 ppm): 2 chemical-shift based assignments, quality = 0.992, support = 0.0199, residual support = 26.9: T HZ PHE 72 - HB VAL 70 4.67 +/- 0.82 98.173% * 84.4808% (1.00 0.02 27.04) = 99.659% kept T HZ PHE 72 - QG GLN 17 9.88 +/- 0.60 1.827% * 15.5192% (0.18 0.02 0.02) = 0.341% Distance limit 4.00 A violated in 8 structures by 0.70 A, eliminated. Peak unassigned. Peak 2855 (7.00, 2.20, 34.17 ppm): 4 chemical-shift based assignments, quality = 0.487, support = 2.13, residual support = 27.0: QE PHE 72 - HB VAL 70 2.66 +/- 0.89 99.581% * 97.8640% (0.49 2.13 27.04) = 99.999% kept QE PHE 72 - QG GLN 17 8.16 +/- 0.49 0.414% * 0.1684% (0.09 0.02 0.02) = 0.001% HN ALA 47 - HB VAL 70 22.46 +/- 0.85 0.001% * 1.6623% (0.88 0.02 0.02) = 0.000% HN ALA 47 - QG GLN 17 18.15 +/- 0.85 0.004% * 0.3054% (0.16 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 1 structures by 0.05 A, kept. Peak 2856 (7.99, 2.20, 34.17 ppm): 2 chemical-shift based assignments, quality = 0.546, support = 3.76, residual support = 73.7: O HN VAL 70 - HB VAL 70 2.67 +/- 0.34 99.933% * 99.9025% (0.55 3.76 73.66) = 100.000% kept HN VAL 70 - QG GLN 17 9.34 +/- 0.95 0.067% * 0.0975% (0.10 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 2857 (8.01, 0.86, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 0.02, residual support = 0.02: HN GLU- 79 - QG1 VAL 70 19.17 +/- 0.64 100.000% *100.0000% (0.61 0.02 0.02) = 100.000% kept Distance limit 3.54 A violated in 20 structures by 15.62 A, eliminated. Peak unassigned. Peak 2859 (8.93, 0.19, 22.28 ppm): 3 chemical-shift based assignments, quality = 0.169, support = 0.02, residual support = 0.02: HN VAL 42 - QG2 VAL 70 4.97 +/- 0.36 70.284% * 22.4235% (0.15 0.02 0.02) = 67.255% kept HN LEU 73 - QG2 VAL 70 5.86 +/- 0.29 26.632% * 22.4235% (0.15 0.02 0.02) = 25.485% kept HN ILE 19 - QG2 VAL 70 8.44 +/- 0.46 3.085% * 55.1530% (0.38 0.02 0.02) = 7.260% kept Distance limit 4.05 A violated in 17 structures by 0.63 A, eliminated. Peak unassigned. Peak 2860 (1.46, 0.19, 22.28 ppm): 8 chemical-shift based assignments, quality = 0.404, support = 3.34, residual support = 26.5: T HG LEU 40 - QG2 VAL 70 3.25 +/- 0.42 77.326% * 97.7580% (0.40 3.34 26.55) = 99.833% kept HG LEU 67 - QG2 VAL 70 4.54 +/- 0.97 21.478% * 0.5765% (0.40 0.02 0.40) = 0.164% T HG LEU 73 - QG2 VAL 70 7.55 +/- 0.69 0.738% * 0.2208% (0.15 0.02 0.02) = 0.002% QB ALA 120 - QG2 VAL 70 8.63 +/- 0.28 0.248% * 0.2208% (0.15 0.02 0.02) = 0.001% HB3 LEU 115 - QG2 VAL 70 12.28 +/- 0.57 0.034% * 0.5853% (0.40 0.02 0.02) = 0.000% QG LYS+ 66 - QG2 VAL 70 9.74 +/- 0.37 0.123% * 0.0967% (0.07 0.02 0.02) = 0.000% HG2 LYS+ 102 - QG2 VAL 70 13.22 +/- 0.89 0.022% * 0.3212% (0.22 0.02 0.02) = 0.000% T HG LEU 115 - QG2 VAL 70 12.41 +/- 0.81 0.032% * 0.2208% (0.15 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.04 A, kept. Peak 2861 (6.70, 0.19, 22.28 ppm): 3 chemical-shift based assignments, quality = 0.239, support = 3.3, residual support = 27.0: T QD PHE 72 - QG2 VAL 70 2.56 +/- 0.59 88.478% * 61.0965% (0.25 3.29 27.04) = 92.390% kept T HZ PHE 72 - QG2 VAL 70 3.71 +/- 0.37 11.503% * 38.7047% (0.15 3.37 27.04) = 7.610% kept QE PHE 45 - QG2 VAL 70 11.73 +/- 0.33 0.018% * 0.1988% (0.13 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2862 (6.99, 0.19, 22.28 ppm): 2 chemical-shift based assignments, quality = 0.406, support = 4.44, residual support = 27.0: QE PHE 72 - QG2 VAL 70 2.16 +/- 0.56 99.999% * 99.8940% (0.41 4.44 27.04) = 100.000% kept HN ALA 47 - QG2 VAL 70 17.82 +/- 0.38 0.001% * 0.1060% (0.10 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 2863 (8.16, 0.19, 22.28 ppm): 3 chemical-shift based assignments, quality = 0.359, support = 6.45, residual support = 33.3: HN LEU 71 - QG2 VAL 70 2.44 +/- 0.15 99.991% * 99.6084% (0.36 6.45 33.34) = 100.000% kept HN GLN 116 - QG2 VAL 70 12.15 +/- 0.33 0.007% * 0.0825% (0.10 0.02 0.02) = 0.000% HN GLU- 114 - QG2 VAL 70 15.38 +/- 0.21 0.002% * 0.3090% (0.36 0.02 0.02) = 0.000% Distance limit 3.41 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 = 0.532, support = 1.83, residual support = 27.0: QD PHE 72 - QG1 VAL 70 4.04 +/- 0.75 44.787% * 72.0503% (0.61 2.09 27.04) = 67.955% kept HZ PHE 72 - QG1 VAL 70 3.89 +/- 0.66 55.175% * 27.5799% (0.38 1.29 27.04) = 32.045% kept QE PHE 45 - QG1 VAL 70 13.57 +/- 0.56 0.038% * 0.3698% (0.32 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.01 A, kept. Peak 2865 (4.88, 1.80, 44.15 ppm): 2 chemical-shift based assignments, quality = 0.821, support = 0.0197, residual support = 0.0197: HA VAL 41 - HB2 LEU 71 6.19 +/- 0.94 98.449% * 47.5021% (0.84 0.02 0.02) = 98.288% kept HA HIS 122 - HB2 LEU 71 12.91 +/- 0.55 1.551% * 52.4979% (0.92 0.02 0.02) = 1.712% Distance limit 3.87 A violated in 20 structures by 2.32 A, eliminated. Peak unassigned. Peak 2866 (8.16, 1.80, 44.15 ppm): 3 chemical-shift based assignments, quality = 0.882, support = 6.34, residual support = 138.3: O HN LEU 71 - HB2 LEU 71 2.62 +/- 0.28 99.999% * 99.6018% (0.88 6.34 138.32) = 100.000% kept HN GLU- 114 - HB2 LEU 71 22.82 +/- 0.38 0.000% * 0.3143% (0.88 0.02 0.02) = 0.000% HN GLN 116 - HB2 LEU 71 18.91 +/- 0.37 0.001% * 0.0839% (0.24 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2867 (8.16, 1.20, 44.15 ppm): 3 chemical-shift based assignments, quality = 0.882, support = 6.26, residual support = 138.3: O HN LEU 71 - HB3 LEU 71 2.53 +/- 0.45 99.999% * 99.5967% (0.88 6.26 138.32) = 100.000% kept HN GLU- 114 - HB3 LEU 71 23.22 +/- 0.38 0.000% * 0.3183% (0.88 0.02 0.02) = 0.000% HN GLN 116 - HB3 LEU 71 19.23 +/- 0.38 0.001% * 0.0850% (0.24 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 2870 (1.81, 1.24, 27.63 ppm): 14 chemical-shift based assignments, quality = 0.923, support = 4.94, residual support = 138.3: O HB2 LEU 71 - HG LEU 71 2.50 +/- 0.07 95.489% * 98.1991% (0.92 4.94 138.32) = 99.999% kept HB3 GLN 17 - HG13 ILE 19 4.58 +/- 0.70 4.314% * 0.0107% (0.02 0.02 0.02) = 0.000% HB VAL 41 - HG LEU 71 9.39 +/- 1.44 0.055% * 0.0852% (0.20 0.02 0.02) = 0.000% HB3 GLN 17 - HG LEU 71 9.71 +/- 1.22 0.036% * 0.0852% (0.20 0.02 0.02) = 0.000% HB2 LEU 71 - HG13 ILE 19 8.94 +/- 0.94 0.059% * 0.0497% (0.12 0.02 0.02) = 0.000% QB LYS+ 65 - HG LEU 71 12.56 +/- 0.67 0.006% * 0.4114% (0.96 0.02 0.02) = 0.000% QB LYS+ 65 - HG13 ILE 19 9.85 +/- 0.35 0.027% * 0.0515% (0.12 0.02 0.02) = 0.000% QB LYS+ 66 - HG LEU 71 13.42 +/- 0.58 0.004% * 0.1849% (0.43 0.02 0.02) = 0.000% QB LYS+ 102 - HG LEU 71 16.79 +/- 1.14 0.001% * 0.4304% (1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG13 ILE 19 12.90 +/- 0.39 0.005% * 0.0231% (0.05 0.02 0.02) = 0.000% HB VAL 41 - HG13 ILE 19 14.02 +/- 1.23 0.004% * 0.0107% (0.02 0.02 0.02) = 0.000% HG2 PRO 93 - HG LEU 71 24.76 +/- 1.29 0.000% * 0.3595% (0.84 0.02 0.02) = 0.000% QB LYS+ 102 - HG13 ILE 19 21.26 +/- 0.78 0.000% * 0.0538% (0.13 0.02 0.02) = 0.000% HG2 PRO 93 - HG13 ILE 19 23.03 +/- 1.28 0.000% * 0.0450% (0.10 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 2873 (8.14, 0.96, 23.45 ppm): 2 chemical-shift based assignments, quality = 0.726, support = 6.75, residual support = 138.3: HN LEU 71 - QD2 LEU 71 3.77 +/- 0.16 99.995% * 99.9194% (0.73 6.75 138.32) = 100.000% kept HN GLU- 114 - QD2 LEU 71 19.70 +/- 0.68 0.005% * 0.0806% (0.20 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 2874 (9.37, 0.96, 23.45 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 5.42, residual support = 20.3: HN PHE 72 - QD2 LEU 71 2.82 +/- 0.41 99.992% * 99.4968% (0.49 5.42 20.29) = 100.000% kept HN LEU 104 - QD2 LEU 71 14.09 +/- 0.99 0.008% * 0.5032% (0.67 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 2875 (8.96, 5.27, 56.60 ppm): 3 chemical-shift based assignments, quality = 0.331, support = 4.03, residual support = 27.3: O HN LEU 73 - HA PHE 72 2.29 +/- 0.03 95.587% * 99.0168% (0.33 4.03 27.32) = 99.977% kept HN VAL 42 - HA PHE 72 3.88 +/- 0.24 4.411% * 0.4916% (0.33 0.02 3.57) = 0.023% HN LYS+ 106 - HA PHE 72 15.13 +/- 0.33 0.001% * 0.4916% (0.33 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 2876 (9.35, 5.27, 56.60 ppm): 1 chemical-shift based assignment, quality = 0.456, support = 4.82, residual support = 80.3: O HN PHE 72 - HA PHE 72 2.93 +/- 0.01 100.000% *100.0000% (0.46 4.82 80.32) = 100.000% kept Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 2877 (1.43, 5.27, 56.60 ppm): 9 chemical-shift based assignments, quality = 0.267, support = 0.0195, residual support = 16.8: HG LEU 73 - HA PHE 72 4.93 +/- 0.52 79.465% * 3.4939% (0.11 0.02 27.32) = 49.171% kept HB3 LEU 67 - HA PHE 72 6.92 +/- 0.61 12.090% * 12.8200% (0.40 0.02 12.35) = 27.450% kept QB ALA 61 - HA PHE 72 8.47 +/- 0.25 3.621% * 16.2975% (0.50 0.02 0.02) = 10.452% kept HG12 ILE 19 - HA PHE 72 8.44 +/- 0.47 3.569% * 16.2975% (0.50 0.02 0.02) = 10.300% kept HG LEU 80 - HA PHE 72 11.59 +/- 0.79 0.552% * 17.5668% (0.54 0.02 0.02) = 1.717% QG LYS+ 66 - HA PHE 72 12.40 +/- 0.41 0.355% * 7.5838% (0.23 0.02 0.02) = 0.477% HB2 LEU 80 - HA PHE 72 12.95 +/- 0.27 0.259% * 5.7317% (0.18 0.02 0.02) = 0.263% QB ALA 110 - HA PHE 72 17.34 +/- 0.47 0.049% * 17.3052% (0.54 0.02 0.02) = 0.149% HD3 LYS+ 121 - HA PHE 72 17.78 +/- 0.39 0.040% * 2.9038% (0.09 0.02 0.02) = 0.020% Distance limit 3.71 A violated in 20 structures by 1.03 A, eliminated. Peak unassigned. Peak 2878 (0.78, 2.83, 40.30 ppm): 4 chemical-shift based assignments, quality = 0.638, support = 4.95, residual support = 27.3: QD2 LEU 73 - HB2 PHE 72 4.04 +/- 0.06 99.790% * 99.2163% (0.64 4.95 27.32) = 99.999% kept HG LEU 31 - HB2 PHE 72 12.57 +/- 0.54 0.115% * 0.3280% (0.52 0.02 0.02) = 0.000% QD1 ILE 56 - HB2 PHE 72 13.32 +/- 0.33 0.079% * 0.3868% (0.62 0.02 0.02) = 0.000% HG3 LYS+ 121 - HB2 PHE 72 17.42 +/- 0.34 0.016% * 0.0689% (0.11 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.14 A, kept. Peak 2879 (0.40, 2.83, 40.30 ppm): 1 chemical-shift based assignment, quality = 0.667, support = 2.68, residual support = 38.8: QB ALA 64 - HB2 PHE 72 2.78 +/- 0.19 100.000% *100.0000% (0.67 2.68 38.84) = 100.000% kept Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 2880 (0.77, 2.28, 40.30 ppm): 5 chemical-shift based assignments, quality = 0.472, support = 0.0195, residual support = 26.6: QD2 LEU 73 - HB3 PHE 72 4.59 +/- 0.27 96.734% * 24.1773% (0.48 0.02 27.32) = 97.517% kept QG1 VAL 41 - HB3 PHE 72 9.07 +/- 0.25 1.744% * 21.9862% (0.44 0.02 0.02) = 1.599% QG1 VAL 43 - HB3 PHE 72 9.66 +/- 0.62 1.238% * 11.7683% (0.24 0.02 0.02) = 0.608% HG LEU 31 - HB3 PHE 72 13.34 +/- 0.52 0.172% * 31.9897% (0.64 0.02 0.02) = 0.229% QD1 ILE 56 - HB3 PHE 72 14.34 +/- 0.32 0.112% * 10.0786% (0.20 0.02 0.02) = 0.047% Distance limit 3.78 A violated in 20 structures by 0.81 A, eliminated. Peak unassigned. Peak 2881 (0.41, 2.28, 40.30 ppm): 1 chemical-shift based assignment, quality = 0.353, support = 3.1, residual support = 38.8: T QB ALA 64 - HB3 PHE 72 2.62 +/- 0.28 100.000% *100.0000% (0.35 3.10 38.84) = 100.000% kept Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2882 (4.02, 2.83, 40.30 ppm): 7 chemical-shift based assignments, quality = 0.362, support = 0.333, residual support = 10.6: T HA VAL 18 - HB2 PHE 72 3.22 +/- 0.51 99.432% * 0.6654% (0.19 0.02 0.02) = 60.699% kept HA VAL 70 - HB2 PHE 72 8.28 +/- 0.10 0.455% * 93.7122% (0.64 0.82 27.04) = 39.125% kept HA GLN 116 - HB2 PHE 72 11.63 +/- 0.40 0.066% * 2.2879% (0.64 0.02 0.02) = 0.138% HB2 SER 37 - HB2 PHE 72 13.80 +/- 0.74 0.024% * 0.7770% (0.22 0.02 0.02) = 0.017% HA LYS+ 33 - HB2 PHE 72 15.54 +/- 0.47 0.011% * 1.3069% (0.36 0.02 0.02) = 0.013% HA GLU- 29 - HB2 PHE 72 16.41 +/- 0.32 0.008% * 0.7770% (0.22 0.02 0.02) = 0.006% HB2 SER 82 - HB2 PHE 72 18.49 +/- 0.61 0.004% * 0.4736% (0.13 0.02 0.02) = 0.002% Distance limit 3.95 A violated in 0 structures by 0.01 A, kept. Peak 2883 (4.03, 2.28, 40.30 ppm): 4 chemical-shift based assignments, quality = 0.353, support = 0.663, residual support = 1.24: HA1 GLY 16 - HB3 PHE 72 3.87 +/- 0.18 97.324% * 90.9548% (0.35 0.66 1.24) = 99.942% kept HA VAL 70 - HB3 PHE 72 7.15 +/- 0.18 2.505% * 1.8293% (0.24 0.02 27.04) = 0.052% HB2 SER 37 - HB3 PHE 72 13.13 +/- 0.70 0.068% * 5.3866% (0.69 0.02 0.02) = 0.004% HA GLN 116 - HB3 PHE 72 12.25 +/- 0.36 0.103% * 1.8293% (0.24 0.02 0.02) = 0.002% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 2884 (6.69, 2.28, 40.30 ppm): 2 chemical-shift based assignments, quality = 0.723, support = 4.03, residual support = 80.3: O T QD PHE 72 - HB3 PHE 72 2.65 +/- 0.08 99.994% * 99.5856% (0.72 4.03 80.32) = 100.000% kept QE PHE 45 - HB3 PHE 72 13.59 +/- 0.26 0.006% * 0.4144% (0.61 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 2885 (6.69, 2.83, 40.30 ppm): 2 chemical-shift based assignments, quality = 0.664, support = 4.4, residual support = 80.3: O QD PHE 72 - HB2 PHE 72 2.30 +/- 0.05 99.995% * 99.6201% (0.66 4.40 80.32) = 100.000% kept QE PHE 45 - HB2 PHE 72 12.15 +/- 0.28 0.005% * 0.3799% (0.56 0.02 0.02) = 0.000% Distance limit 3.76 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 = 0.589, support = 5.05, residual support = 80.3: O HN PHE 72 - HB2 PHE 72 3.47 +/- 0.04 99.979% * 99.8754% (0.59 5.05 80.32) = 100.000% kept HN LEU 104 - HB2 PHE 72 14.26 +/- 0.37 0.021% * 0.1246% (0.19 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 2887 (2.03, 5.57, 52.40 ppm): 10 chemical-shift based assignments, quality = 0.769, support = 0.0197, residual support = 2.45: HG3 GLN 30 - HA LEU 73 7.57 +/- 0.91 35.399% * 20.4407% (0.98 0.02 2.79) = 57.404% kept HB2 GLN 30 - HA LEU 73 7.60 +/- 0.40 30.350% * 12.6484% (0.61 0.02 2.79) = 30.454% kept HB2 GLN 17 - HA LEU 73 7.91 +/- 0.44 24.925% * 4.1269% (0.20 0.02 0.02) = 8.160% kept QB GLU- 15 - HA LEU 73 9.65 +/- 0.72 7.946% * 4.1269% (0.20 0.02 0.02) = 2.601% kept HB ILE 119 - HA LEU 73 14.37 +/- 0.42 0.646% * 12.6484% (0.61 0.02 0.02) = 0.648% HB3 PRO 68 - HA LEU 73 16.10 +/- 0.37 0.324% * 15.1428% (0.73 0.02 0.02) = 0.390% HB3 GLU- 100 - HA LEU 73 17.15 +/- 0.80 0.225% * 15.1428% (0.73 0.02 0.02) = 0.270% HB2 ARG+ 54 - HA LEU 73 20.00 +/- 0.79 0.092% * 4.1269% (0.20 0.02 0.02) = 0.030% HB VAL 108 - HA LEU 73 21.89 +/- 0.54 0.052% * 5.7981% (0.28 0.02 0.02) = 0.024% HB2 LYS+ 111 - HA LEU 73 22.64 +/- 0.54 0.042% * 5.7981% (0.28 0.02 0.02) = 0.019% Distance limit 3.97 A violated in 20 structures by 2.20 A, eliminated. Peak unassigned. Peak 2888 (8.49, 5.57, 52.40 ppm): 3 chemical-shift based assignments, quality = 0.43, support = 4.1, residual support = 18.0: O HN LYS+ 74 - HA LEU 73 2.47 +/- 0.04 99.995% * 97.8706% (0.43 4.10 18.02) = 100.000% kept HN MET 11 - HA LEU 73 19.36 +/- 4.51 0.004% * 1.0248% (0.92 0.02 0.02) = 0.000% HN LYS+ 112 - HA LEU 73 20.15 +/- 0.52 0.000% * 1.1046% (1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 2889 (8.96, 5.57, 52.40 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 6.78, residual support = 137.6: O HN LEU 73 - HA LEU 73 2.93 +/- 0.01 99.230% * 99.4131% (0.61 6.78 137.63) = 99.998% kept HN VAL 42 - HA LEU 73 6.62 +/- 0.25 0.768% * 0.2934% (0.61 0.02 2.49) = 0.002% HN LYS+ 106 - HA LEU 73 18.02 +/- 0.31 0.002% * 0.2934% (0.61 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 2890 (8.97, 1.70, 46.21 ppm): 1 chemical-shift based assignment, quality = 0.995, support = 0.02, residual support = 0.02: HN LYS+ 106 - HB2 LEU 73 17.92 +/- 0.31 100.000% *100.0000% (1.00 0.02 0.02) = 100.000% kept Distance limit 4.20 A violated in 20 structures by 13.72 A, eliminated. Peak unassigned. Peak 2891 (4.68, 1.70, 46.21 ppm): 3 chemical-shift based assignments, quality = 0.798, support = 0.02, residual support = 0.02: HA VAL 43 - HB2 LEU 73 7.46 +/- 0.43 63.070% * 23.6692% (0.61 0.02 0.02) = 50.948% kept HA HIS 22 - HB2 LEU 73 8.26 +/- 0.58 34.665% * 39.0240% (1.00 0.02 0.02) = 46.168% kept HA ASN 69 - HB2 LEU 73 13.50 +/- 0.79 2.265% * 37.3068% (0.96 0.02 0.02) = 2.884% kept Distance limit 4.19 A violated in 20 structures by 2.71 A, eliminated. Peak unassigned. Peak 2892 (8.50, 1.38, 46.21 ppm): 2 chemical-shift based assignments, quality = 0.457, support = 0.02, residual support = 0.02: HN LYS+ 112 - HB3 LEU 73 20.74 +/- 0.69 50.715% * 66.2622% (0.55 0.02 0.02) = 66.898% kept HN MET 11 - HB3 LEU 73 21.15 +/- 4.83 49.285% * 33.7378% (0.28 0.02 0.02) = 33.102% kept Distance limit 4.37 A violated in 20 structures by 13.41 A, eliminated. Peak unassigned. Peak 2893 (8.96, 1.44, 27.31 ppm): 9 chemical-shift based assignments, quality = 0.599, support = 3.76, residual support = 135.9: HN LEU 73 - HG LEU 73 3.60 +/- 0.21 74.820% * 94.1862% (0.61 3.81 137.63) = 98.761% kept HN VAL 42 - HG LEU 40 5.30 +/- 1.28 18.450% * 4.6434% (0.07 1.61 1.32) = 1.201% HN VAL 42 - HG LEU 73 5.69 +/- 0.54 5.468% * 0.4944% (0.61 0.02 2.49) = 0.038% HN LEU 73 - HG LEU 40 8.27 +/- 1.19 0.707% * 0.0576% (0.07 0.02 0.02) = 0.001% HN LEU 73 - HG LEU 80 9.42 +/- 0.82 0.282% * 0.0221% (0.03 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 40 11.08 +/- 0.44 0.094% * 0.0576% (0.07 0.02 0.02) = 0.000% HN VAL 42 - HG LEU 80 10.29 +/- 0.91 0.167% * 0.0221% (0.03 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 73 17.31 +/- 1.07 0.007% * 0.4944% (0.61 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 80 17.95 +/- 1.28 0.006% * 0.0221% (0.03 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.02 A, kept. Peak 2894 (8.13, 1.44, 27.31 ppm): 3 chemical-shift based assignments, quality = 0.625, support = 0.02, residual support = 0.02: HN THR 26 - HG LEU 73 8.61 +/- 0.22 39.103% * 86.1157% (0.67 0.02 0.02) = 93.399% kept HN THR 26 - HG LEU 80 7.96 +/- 1.08 60.270% * 3.8443% (0.03 0.02 0.02) = 6.426% kept HN THR 26 - HG LEU 40 17.51 +/- 1.16 0.627% * 10.0400% (0.08 0.02 0.02) = 0.175% Distance limit 4.20 A violated in 20 structures by 3.04 A, eliminated. Peak unassigned. Peak 2895 (8.97, 0.78, 24.39 ppm): 1 chemical-shift based assignment, quality = 0.995, support = 0.02, residual support = 0.02: HN LYS+ 106 - QD2 LEU 73 12.86 +/- 0.62 100.000% *100.0000% (1.00 0.02 0.02) = 100.000% kept Distance limit 3.87 A violated in 20 structures by 8.99 A, eliminated. Peak unassigned. Peak 2897 (8.50, 0.78, 24.39 ppm): 2 chemical-shift based assignments, quality = 0.472, support = 0.02, residual support = 0.02: HN LYS+ 112 - QD2 LEU 73 16.74 +/- 0.79 57.323% * 66.2622% (0.55 0.02 0.02) = 72.513% kept HN MET 11 - QD2 LEU 73 17.93 +/- 3.58 42.677% * 33.7378% (0.28 0.02 0.02) = 27.487% kept Distance limit 4.18 A violated in 20 structures by 10.63 A, eliminated. Peak unassigned. Peak 2898 (8.50, 1.48, 36.69 ppm): 2 chemical-shift based assignments, quality = 0.293, support = 0.02, residual support = 0.02: HN LYS+ 112 - HB2 LYS+ 74 18.81 +/- 0.95 62.014% * 66.2622% (0.33 0.02 0.02) = 76.227% kept HN MET 11 - HB2 LYS+ 74 21.17 +/- 5.08 37.986% * 33.7378% (0.17 0.02 0.02) = 23.773% kept Distance limit 3.80 A violated in 20 structures by 12.95 A, eliminated. Peak unassigned. Peak 2899 (8.51, 1.41, 36.69 ppm): 2 chemical-shift based assignments, quality = 0.159, support = 0.02, residual support = 14.4: HN VAL 75 - HB3 LYS+ 74 4.46 +/- 0.16 99.238% * 15.7095% (0.14 0.02 14.99) = 96.045% kept HN ASP- 78 - HB3 LYS+ 74 10.11 +/- 0.55 0.762% * 84.2905% (0.73 0.02 0.02) = 3.955% kept Distance limit 3.92 A violated in 18 structures by 0.53 A, eliminated. Peak unassigned. Peak 2900 (8.52, 1.24, 25.23 ppm): 2 chemical-shift based assignments, quality = 0.667, support = 4.87, residual support = 15.0: HN VAL 75 - HG2 LYS+ 74 3.33 +/- 0.58 99.707% * 99.4146% (0.67 4.87 14.99) = 99.998% kept HN ASP- 78 - HG2 LYS+ 74 9.24 +/- 1.42 0.293% * 0.5854% (0.96 0.02 0.02) = 0.002% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2901 (0.45, 3.58, 65.17 ppm): 2 chemical-shift based assignments, quality = 0.666, support = 0.02, residual support = 0.02: QG1 VAL 75 - HA THR 77 4.06 +/- 0.55 99.856% * 63.9916% (0.67 0.02 0.02) = 99.919% kept QD1 LEU 115 - HA THR 77 12.72 +/- 0.68 0.144% * 36.0084% (0.38 0.02 0.02) = 0.081% Distance limit 3.72 A violated in 9 structures by 0.39 A, eliminated. Peak unassigned. Peak 2902 (8.53, 2.78, 41.22 ppm): 2 chemical-shift based assignments, quality = 0.882, support = 3.67, residual support = 36.2: O HN ASP- 78 - HB3 ASP- 78 2.57 +/- 0.59 99.961% * 99.5192% (0.88 3.67 36.18) = 100.000% kept HN VAL 75 - HB3 ASP- 78 9.99 +/- 0.69 0.039% * 0.4808% (0.78 0.02 0.02) = 0.000% Distance limit 3.75 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 = 0.882, support = 4.74, residual support = 36.2: O HN ASP- 78 - HB2 ASP- 78 2.77 +/- 0.44 99.951% * 99.6273% (0.88 4.74 36.18) = 100.000% kept HN VAL 75 - HB2 ASP- 78 10.07 +/- 0.55 0.049% * 0.3727% (0.78 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2904 (2.14, 4.27, 58.55 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.33, residual support = 45.2: O T HB3 GLU- 79 - HA GLU- 79 3.05 +/- 0.00 99.956% * 99.1251% (1.00 4.33 45.21) = 100.000% kept T HB2 GLN 90 - HA GLU- 79 12.51 +/- 1.95 0.035% * 0.1486% (0.32 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLU- 79 14.85 +/- 0.79 0.008% * 0.2776% (0.61 0.02 0.02) = 0.000% QB GLU- 36 - HA GLU- 79 21.89 +/- 0.62 0.001% * 0.4487% (0.98 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2905 (2.38, 2.14, 31.53 ppm): 8 chemical-shift based assignments, quality = 0.956, support = 3.42, residual support = 45.2: O QG GLU- 79 - HB3 GLU- 79 2.25 +/- 0.07 99.995% * 98.9744% (0.96 3.42 45.21) = 100.000% kept QG GLU- 79 - HB2 GLN 90 13.21 +/- 1.66 0.003% * 0.1152% (0.19 0.02 0.02) = 0.000% QG GLN 32 - HB3 GLU- 79 16.19 +/- 1.26 0.001% * 0.3308% (0.55 0.02 0.02) = 0.000% HB2 GLU- 100 - HB3 GLU- 79 22.98 +/- 1.09 0.000% * 0.2602% (0.43 0.02 0.02) = 0.000% HB2 GLN 116 - HB3 GLU- 79 24.73 +/- 0.63 0.000% * 0.1684% (0.28 0.02 0.02) = 0.000% QG GLN 32 - HB2 GLN 90 22.02 +/- 1.73 0.000% * 0.0658% (0.11 0.02 0.02) = 0.000% HB2 GLU- 100 - HB2 GLN 90 25.48 +/- 1.16 0.000% * 0.0517% (0.09 0.02 0.02) = 0.000% HB2 GLN 116 - HB2 GLN 90 25.92 +/- 0.60 0.000% * 0.0335% (0.06 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 2906 (2.90, 2.14, 31.53 ppm): 6 chemical-shift based assignments, quality = 0.93, support = 2.16, residual support = 4.82: HB2 ASP- 76 - HB3 GLU- 79 3.21 +/- 0.59 89.364% * 40.9344% (1.00 1.75 2.98) = 85.552% kept HB2 ASP- 78 - HB3 GLU- 79 4.86 +/- 0.42 10.578% * 58.4017% (0.55 4.55 15.73) = 14.448% kept HB2 ASP- 78 - HB2 GLN 90 13.40 +/- 1.98 0.040% * 0.0510% (0.11 0.02 0.02) = 0.000% HB2 ASP- 76 - HB2 GLN 90 14.79 +/- 1.76 0.017% * 0.0930% (0.20 0.02 0.02) = 0.000% HB2 ASN 69 - HB3 GLU- 79 25.08 +/- 0.65 0.001% * 0.4337% (0.92 0.02 0.02) = 0.000% HB2 ASN 69 - HB2 GLN 90 33.09 +/- 0.90 0.000% * 0.0862% (0.18 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2907 (4.26, 2.14, 31.53 ppm): 10 chemical-shift based assignments, quality = 0.607, support = 4.33, residual support = 45.2: O T HA GLU- 79 - HB3 GLU- 79 3.05 +/- 0.00 99.947% * 97.5074% (0.61 4.33 45.21) = 100.000% kept HA ALA 57 - HB3 GLU- 79 15.84 +/- 0.61 0.005% * 0.7097% (0.96 0.02 0.02) = 0.000% T HA GLU- 79 - HB2 GLN 90 12.51 +/- 1.95 0.035% * 0.0896% (0.12 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 GLU- 79 19.07 +/- 1.04 0.002% * 0.6552% (0.88 0.02 0.02) = 0.000% HA THR 39 - HB3 GLU- 79 20.88 +/- 0.56 0.001% * 0.5391% (0.73 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLN 90 17.91 +/- 0.76 0.003% * 0.1411% (0.19 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLN 90 18.03 +/- 1.17 0.003% * 0.1303% (0.18 0.02 0.02) = 0.000% HA ILE 103 - HB3 GLU- 79 18.77 +/- 0.72 0.002% * 0.1005% (0.14 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLN 90 17.87 +/- 0.93 0.003% * 0.0200% (0.03 0.02 0.02) = 0.000% HA THR 39 - HB2 GLN 90 27.35 +/- 0.86 0.000% * 0.1072% (0.14 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 2908 (4.47, 2.14, 31.53 ppm): 10 chemical-shift based assignments, quality = 0.0968, support = 3.87, residual support = 82.4: O T HA GLN 90 - HB2 GLN 90 2.67 +/- 0.22 96.822% * 89.2394% (0.10 3.87 82.43) = 99.993% kept HA ALA 91 - HB2 GLN 90 4.99 +/- 0.52 3.145% * 0.1877% (0.04 0.02 35.41) = 0.007% T HA GLN 90 - HB3 GLU- 79 12.20 +/- 1.74 0.018% * 2.3215% (0.49 0.02 0.02) = 0.000% HA ALA 91 - HB3 GLU- 79 14.33 +/- 3.04 0.011% * 0.9438% (0.20 0.02 0.02) = 0.000% HA ALA 110 - HB3 GLU- 79 21.36 +/- 0.90 0.000% * 3.1810% (0.67 0.02 0.02) = 0.000% HA ALA 110 - HB2 GLN 90 18.28 +/- 0.59 0.001% * 0.6326% (0.13 0.02 0.02) = 0.000% HA VAL 107 - HB3 GLU- 79 21.84 +/- 0.44 0.000% * 1.7900% (0.38 0.02 0.02) = 0.000% HA VAL 107 - HB2 GLN 90 18.21 +/- 0.65 0.001% * 0.3560% (0.07 0.02 0.02) = 0.000% HA PHE 55 - HB3 GLU- 79 22.43 +/- 0.68 0.000% * 1.1243% (0.24 0.02 0.02) = 0.000% HA PHE 55 - HB2 GLN 90 22.43 +/- 0.77 0.000% * 0.2236% (0.05 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 2909 (2.90, 2.31, 31.53 ppm): 3 chemical-shift based assignments, quality = 0.756, support = 3.11, residual support = 9.76: HB2 ASP- 78 - HB2 GLU- 79 4.30 +/- 0.72 48.858% * 54.0689% (0.55 4.15 15.73) = 53.173% kept HB2 ASP- 76 - HB2 GLU- 79 4.20 +/- 0.35 51.141% * 45.4910% (1.00 1.92 2.98) = 46.827% kept HB2 ASN 69 - HB2 GLU- 79 26.46 +/- 0.79 0.001% * 0.4401% (0.92 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 2910 (8.07, 2.31, 31.53 ppm): 4 chemical-shift based assignments, quality = 0.325, support = 4.82, residual support = 39.5: HN LEU 80 - HB2 GLU- 79 3.76 +/- 0.07 99.785% * 98.2306% (0.32 4.82 39.50) = 99.999% kept HN SER 85 - HB2 GLU- 79 10.77 +/- 0.47 0.191% * 0.2482% (0.20 0.02 0.02) = 0.000% HN GLN 32 - HB2 GLU- 79 16.37 +/- 0.92 0.016% * 0.9107% (0.73 0.02 0.02) = 0.000% HN ALA 34 - HB2 GLU- 79 18.37 +/- 0.80 0.008% * 0.6105% (0.49 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 1 structures by 0.15 A, kept. Peak 2911 (8.07, 2.14, 31.53 ppm): 8 chemical-shift based assignments, quality = 0.325, support = 5.05, residual support = 39.5: HN LEU 80 - HB3 GLU- 79 2.54 +/- 0.08 99.749% * 97.9021% (0.32 5.05 39.50) = 100.000% kept HN SER 85 - HB2 GLN 90 7.87 +/- 1.33 0.207% * 0.0470% (0.04 0.02 0.02) = 0.000% HN SER 85 - HB3 GLU- 79 10.04 +/- 0.42 0.028% * 0.2364% (0.20 0.02 0.02) = 0.000% HN GLN 32 - HB3 GLU- 79 15.16 +/- 0.77 0.002% * 0.8676% (0.73 0.02 0.02) = 0.000% HN LEU 80 - HB2 GLN 90 12.27 +/- 1.72 0.012% * 0.0771% (0.06 0.02 0.02) = 0.000% HN ALA 34 - HB3 GLU- 79 17.02 +/- 0.64 0.001% * 0.5815% (0.49 0.02 0.02) = 0.000% HN GLN 32 - HB2 GLN 90 22.48 +/- 1.14 0.000% * 0.1725% (0.14 0.02 0.02) = 0.000% HN ALA 34 - HB2 GLN 90 24.46 +/- 1.02 0.000% * 0.1157% (0.10 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2912 (8.61, 2.14, 31.53 ppm): 6 chemical-shift based assignments, quality = 0.0646, support = 5.83, residual support = 82.4: O HN GLN 90 - HB2 GLN 90 3.37 +/- 0.45 99.939% * 90.4339% (0.06 5.83 82.43) = 99.999% kept HN GLN 90 - HB3 GLU- 79 13.92 +/- 1.53 0.036% * 1.5605% (0.32 0.02 0.02) = 0.001% HN ILE 103 - HB3 GLU- 79 19.21 +/- 1.15 0.004% * 2.9154% (0.61 0.02 0.02) = 0.000% HN GLY 109 - HB2 GLN 90 15.36 +/- 0.76 0.014% * 0.7482% (0.16 0.02 0.02) = 0.000% HN GLY 109 - HB3 GLU- 79 20.75 +/- 0.97 0.002% * 3.7622% (0.78 0.02 0.02) = 0.000% HN ILE 103 - HB2 GLN 90 17.68 +/- 1.32 0.006% * 0.5798% (0.12 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 2913 (8.07, 2.38, 37.37 ppm): 4 chemical-shift based assignments, quality = 0.325, support = 4.79, residual support = 39.5: HN LEU 80 - QG GLU- 79 3.81 +/- 0.08 99.343% * 98.2164% (0.32 4.79 39.50) = 99.998% kept HN SER 85 - QG GLU- 79 9.25 +/- 0.85 0.576% * 0.2502% (0.20 0.02 0.02) = 0.001% HN GLN 32 - QG GLU- 79 13.77 +/- 1.47 0.058% * 0.9180% (0.73 0.02 0.02) = 0.001% HN ALA 34 - QG GLU- 79 15.74 +/- 1.19 0.023% * 0.6154% (0.49 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.01 A, kept. Peak 2914 (8.06, 4.27, 58.55 ppm): 2 chemical-shift based assignments, quality = 0.678, support = 0.02, residual support = 0.02: HN SER 85 - HA GLU- 79 9.00 +/- 0.48 97.657% * 40.1312% (0.67 0.02 0.02) = 96.544% kept HN GLN 32 - HA GLU- 79 16.82 +/- 0.69 2.343% * 59.8688% (1.00 0.02 0.02) = 3.456% kept Distance limit 3.48 A violated in 20 structures by 5.48 A, eliminated. Peak unassigned. Peak 2915 (1.40, 0.59, 24.39 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 4.29, residual support = 76.7: O HB2 LEU 80 - QD2 LEU 80 2.71 +/- 0.42 99.331% * 97.7963% (0.73 4.29 76.73) = 99.996% kept HB3 LYS+ 74 - QD2 LEU 80 7.31 +/- 0.70 0.542% * 0.5997% (0.96 0.02 0.02) = 0.003% QB LEU 98 - QD2 LEU 80 8.82 +/- 0.58 0.099% * 0.5791% (0.92 0.02 0.02) = 0.001% HG12 ILE 19 - QD2 LEU 80 11.56 +/- 0.37 0.024% * 0.1032% (0.16 0.02 0.02) = 0.000% QB ALA 12 - QD2 LEU 80 17.47 +/- 2.42 0.004% * 0.3426% (0.55 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD2 LEU 80 21.04 +/- 0.34 0.001% * 0.5791% (0.92 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.05 A, kept. Peak 2916 (4.82, 0.59, 24.39 ppm): 5 chemical-shift based assignments, quality = 0.713, support = 5.81, residual support = 75.4: HA LEU 80 - QD2 LEU 80 2.08 +/- 0.39 91.219% * 81.6573% (0.73 5.91 76.73) = 98.257% kept HA THR 23 - QD2 LEU 80 3.28 +/- 0.53 7.382% * 17.8644% (0.98 0.96 0.02) = 1.740% HB THR 23 - QD2 LEU 80 4.34 +/- 0.54 1.353% * 0.1851% (0.49 0.02 0.02) = 0.003% HA ASP- 78 - QD2 LEU 80 7.58 +/- 0.65 0.045% * 0.2307% (0.61 0.02 1.42) = 0.000% HA ASP- 105 - QD2 LEU 80 15.49 +/- 0.39 0.001% * 0.0625% (0.16 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 2917 (7.32, 0.59, 24.39 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 4.4, residual support = 20.5: HE3 TRP 27 - QD2 LEU 80 3.68 +/- 0.13 83.906% * 99.4444% (0.84 4.40 20.49) = 99.986% kept HN THR 23 - QD2 LEU 80 4.97 +/- 0.43 15.970% * 0.0733% (0.14 0.02 0.02) = 0.014% QE PHE 95 - QD2 LEU 80 11.12 +/- 0.46 0.115% * 0.0891% (0.16 0.02 0.02) = 0.000% QD PHE 55 - QD2 LEU 80 17.12 +/- 1.23 0.009% * 0.3933% (0.73 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.01 A, kept. Peak 2918 (9.19, 0.59, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2919 (7.32, 0.56, 25.66 ppm): 8 chemical-shift based assignments, quality = 0.313, support = 0.749, residual support = 20.5: HE3 TRP 27 - QD1 LEU 80 3.36 +/- 0.16 84.322% * 93.7370% (0.31 0.75 20.49) = 99.897% kept HN THR 23 - QD1 LEU 80 5.56 +/- 1.38 13.617% * 0.4050% (0.05 0.02 0.02) = 0.070% HE3 TRP 27 - QD2 LEU 98 6.68 +/- 0.83 1.723% * 1.4328% (0.18 0.02 0.02) = 0.031% QE PHE 95 - QD1 LEU 80 9.67 +/- 0.76 0.179% * 0.4922% (0.06 0.02 0.02) = 0.001% QE PHE 95 - QD2 LEU 98 10.80 +/- 0.68 0.086% * 0.2821% (0.04 0.02 0.02) = 0.000% QD PHE 55 - QD1 LEU 80 15.85 +/- 1.22 0.009% * 2.1731% (0.27 0.02 0.02) = 0.000% HN THR 23 - QD2 LEU 98 11.47 +/- 0.82 0.059% * 0.2322% (0.03 0.02 0.02) = 0.000% QD PHE 55 - QD2 LEU 98 17.66 +/- 1.31 0.005% * 1.2456% (0.16 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.01 A, kept. Peak 2920 (7.30, 1.56, 25.02 ppm): 9 chemical-shift based assignments, quality = 0.726, support = 4.37, residual support = 87.7: HN LYS+ 81 - QG LYS+ 81 2.09 +/- 0.14 99.981% * 99.3263% (0.73 4.37 87.68) = 100.000% kept HE3 TRP 27 - QG LYS+ 81 10.65 +/- 0.24 0.006% * 0.1030% (0.16 0.02 0.02) = 0.000% HE3 TRP 27 - HG2 LYS+ 33 10.25 +/- 0.48 0.008% * 0.0394% (0.06 0.02 0.02) = 0.000% QD PHE 60 - QG LYS+ 81 13.40 +/- 0.51 0.002% * 0.1476% (0.24 0.02 0.02) = 0.000% QD PHE 60 - HG2 LYS+ 106 13.27 +/- 0.61 0.002% * 0.0321% (0.05 0.02 0.02) = 0.000% QD PHE 60 - HG2 LYS+ 33 14.84 +/- 0.97 0.001% * 0.0564% (0.09 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 33 18.53 +/- 0.51 0.000% * 0.1738% (0.28 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 106 19.43 +/- 0.75 0.000% * 0.0989% (0.16 0.02 0.02) = 0.000% HE3 TRP 27 - HG2 LYS+ 106 16.93 +/- 0.61 0.000% * 0.0224% (0.04 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 2921 (8.00, 1.56, 25.02 ppm): 6 chemical-shift based assignments, quality = 0.375, support = 0.75, residual support = 1.5: HN GLU- 79 - QG LYS+ 81 3.60 +/- 0.34 99.937% * 96.9554% (0.38 0.75 1.50) = 100.000% kept HN VAL 70 - HG2 LYS+ 33 13.67 +/- 1.57 0.049% * 0.3567% (0.05 0.02 0.02) = 0.000% HN GLU- 79 - HG2 LYS+ 33 19.21 +/- 0.50 0.005% * 0.9891% (0.14 0.02 0.02) = 0.000% HN GLU- 79 - HG2 LYS+ 106 20.47 +/- 0.75 0.003% * 0.5629% (0.08 0.02 0.02) = 0.000% HN VAL 70 - QG LYS+ 81 23.10 +/- 0.41 0.002% * 0.9329% (0.14 0.02 0.02) = 0.000% HN VAL 70 - HG2 LYS+ 106 19.68 +/- 0.72 0.004% * 0.2030% (0.03 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 2922 (7.32, 1.87, 32.96 ppm): 4 chemical-shift based assignments, quality = 0.712, support = 0.02, residual support = 0.02: HE3 TRP 27 - QB LYS+ 81 11.13 +/- 0.21 42.846% * 44.8773% (0.84 0.02 0.02) = 79.604% kept HN THR 23 - QB LYS+ 81 11.09 +/- 0.33 43.959% * 7.2713% (0.14 0.02 0.02) = 13.233% kept QE PHE 95 - QB LYS+ 81 14.01 +/- 0.64 11.326% * 8.8369% (0.16 0.02 0.02) = 4.144% kept QD PHE 55 - QB LYS+ 81 19.35 +/- 1.63 1.869% * 39.0145% (0.73 0.02 0.02) = 3.019% kept Distance limit 3.13 A violated in 20 structures by 6.52 A, eliminated. Peak unassigned. Peak 2923 (7.30, 4.10, 60.05 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 5.03, residual support = 87.7: O HN LYS+ 81 - HA LYS+ 81 2.78 +/- 0.08 99.969% * 99.7815% (0.73 5.03 87.68) = 100.000% kept HE3 TRP 27 - HA LYS+ 81 11.07 +/- 0.22 0.026% * 0.0898% (0.16 0.02 0.02) = 0.000% QD PHE 60 - HA LYS+ 81 14.33 +/- 0.54 0.006% * 0.1287% (0.24 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2924 (4.83, 1.56, 25.02 ppm): 6 chemical-shift based assignments, quality = 0.956, support = 0.75, residual support = 0.749: HA ASP- 78 - QG LYS+ 81 3.77 +/- 0.68 98.391% * 96.1198% (0.96 0.75 0.75) = 99.976% kept HA THR 23 - QG LYS+ 81 8.42 +/- 0.40 1.508% * 1.4641% (0.55 0.02 0.02) = 0.023% HA THR 23 - HG2 LYS+ 33 13.27 +/- 0.38 0.087% * 0.5598% (0.21 0.02 0.02) = 0.001% HA ASP- 78 - HG2 LYS+ 33 22.57 +/- 0.49 0.003% * 0.9799% (0.37 0.02 0.02) = 0.000% HA ASP- 78 - HG2 LYS+ 106 21.61 +/- 0.82 0.005% * 0.5577% (0.21 0.02 0.02) = 0.000% HA THR 23 - HG2 LYS+ 106 20.99 +/- 0.74 0.006% * 0.3186% (0.12 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 3 structures by 0.13 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. 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 = 0.135, support = 3.48, residual support = 29.2: O HN SER 82 - HB3 SER 82 2.60 +/- 0.36 100.000% * 92.4950% (0.14 3.48 29.16) = 100.000% kept HN GLY 16 - HB3 SER 82 22.11 +/- 0.76 0.000% * 3.7525% (0.96 0.02 0.02) = 0.000% HN SER 117 - HB3 SER 82 26.55 +/- 0.58 0.000% * 3.7525% (0.96 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 2927 (6.62, 3.99, 61.93 ppm): 4 chemical-shift based assignments, quality = 0.261, support = 3.55, residual support = 14.8: O HN TRP 49 - HA SER 48 3.53 +/- 0.08 75.189% * 82.3099% (0.26 3.73 15.76) = 93.884% kept HN CYS 50 - HA SER 48 4.28 +/- 0.27 24.805% * 16.2523% (0.21 0.94 0.02) = 6.116% kept HN TRP 49 - HB2 SER 82 19.20 +/- 1.02 0.003% * 0.8048% (0.48 0.02 0.02) = 0.000% HN CYS 50 - HB2 SER 82 19.45 +/- 0.97 0.003% * 0.6331% (0.38 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 2928 (8.66, 3.99, 61.93 ppm): 6 chemical-shift based assignments, quality = 0.119, support = 4.04, residual support = 29.2: O HN SER 82 - HB2 SER 82 2.84 +/- 0.66 99.981% * 90.0125% (0.12 4.04 29.16) = 100.000% kept HN SER 82 - HA SER 48 13.48 +/- 0.96 0.017% * 0.2444% (0.07 0.02 0.02) = 0.000% HN GLY 16 - HB2 SER 82 23.05 +/- 0.82 0.001% * 3.1448% (0.84 0.02 0.02) = 0.000% HN SER 117 - HA SER 48 23.17 +/- 0.47 0.001% * 1.7267% (0.46 0.02 0.02) = 0.000% HN SER 117 - HB2 SER 82 27.30 +/- 0.72 0.000% * 3.1448% (0.84 0.02 0.02) = 0.000% HN GLY 16 - HA SER 48 24.92 +/- 1.02 0.000% * 1.7267% (0.46 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 2929 (7.56, 1.66, 32.03 ppm): 3 chemical-shift based assignments, quality = 0.155, support = 4.95, residual support = 35.7: HN ALA 84 - HB VAL 83 2.82 +/- 0.19 99.994% * 98.0367% (0.15 4.95 35.65) = 100.000% kept HE21 GLN 32 - HB VAL 83 15.37 +/- 1.38 0.005% * 1.5671% (0.61 0.02 0.02) = 0.000% HN LYS+ 111 - HB VAL 83 20.87 +/- 1.07 0.001% * 0.3962% (0.15 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 2930 (6.60, 1.66, 32.03 ppm): 2 chemical-shift based assignments, quality = 0.381, support = 4.75, residual support = 85.5: O HN VAL 83 - HB VAL 83 2.15 +/- 0.12 99.999% * 99.1420% (0.38 4.75 85.54) = 100.000% kept HN CYS 50 - HB VAL 83 16.36 +/- 0.87 0.001% * 0.8580% (0.78 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 2931 (7.61, 3.68, 55.33 ppm): 3 chemical-shift based assignments, quality = 0.905, support = 0.0197, residual support = 0.0197: HZ2 TRP 87 - HA ALA 84 5.85 +/- 0.67 96.908% * 46.1964% (0.92 0.02 0.02) = 98.507% kept HD21 ASN 28 - HA ALA 84 12.77 +/- 0.67 1.066% * 42.8584% (0.85 0.02 0.02) = 1.006% QE PHE 60 - HA ALA 84 11.95 +/- 1.08 2.025% * 10.9452% (0.22 0.02 0.02) = 0.488% Distance limit 3.75 A violated in 20 structures by 2.10 A, eliminated. Peak unassigned. Peak 2932 (6.69, 3.68, 55.33 ppm): 2 chemical-shift based assignments, quality = 0.616, support = 0.253, residual support = 0.399: QE PHE 45 - HA ALA 84 2.55 +/- 0.49 99.996% * 90.1495% (0.62 0.25 0.40) = 100.000% kept QD PHE 72 - HA ALA 84 15.00 +/- 0.43 0.004% * 9.8505% (0.85 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2933 (1.74, 3.68, 55.33 ppm): 3 chemical-shift based assignments, quality = 0.815, support = 1.5, residual support = 17.2: HB ILE 89 - HA ALA 84 2.47 +/- 0.33 99.994% * 99.3359% (0.81 1.50 17.20) = 100.000% kept HB3 LYS+ 99 - HA ALA 84 16.13 +/- 0.79 0.002% * 0.4173% (0.26 0.02 0.02) = 0.000% QG1 ILE 56 - HA ALA 84 14.54 +/- 0.47 0.003% * 0.2468% (0.15 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 2934 (0.10, 3.68, 55.33 ppm): 2 chemical-shift based assignments, quality = 0.604, support = 3.11, residual support = 25.5: QD1 ILE 89 - HA ALA 84 3.43 +/- 0.24 41.519% * 63.5236% (0.77 2.96 17.20) = 55.285% kept QG2 VAL 83 - HA ALA 84 3.22 +/- 0.26 58.481% * 36.4764% (0.40 3.30 35.65) = 44.715% kept Distance limit 4.02 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 = 0.257, support = 2.96, residual support = 17.2: HG13 ILE 89 - HA ALA 84 2.47 +/- 0.62 100.000% *100.0000% (0.26 2.96 17.20) = 100.000% kept Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 2936 (0.10, 1.35, 18.25 ppm): 2 chemical-shift based assignments, quality = 0.664, support = 3.76, residual support = 22.5: QD1 ILE 89 - QB ALA 84 3.66 +/- 0.53 53.647% * 68.2242% (0.77 3.87 17.20) = 71.305% kept QG2 VAL 83 - QB ALA 84 3.75 +/- 0.34 46.353% * 31.7758% (0.40 3.50 35.65) = 28.695% kept Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 2937 (-0.06, 1.35, 18.25 ppm): 1 chemical-shift based assignment, quality = 0.257, support = 3.87, residual support = 17.2: HG13 ILE 89 - QB ALA 84 3.36 +/- 0.44 100.000% *100.0000% (0.26 3.87 17.20) = 100.000% kept Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 2938 (6.86, 1.35, 18.25 ppm): 1 chemical-shift based assignment, quality = 0.723, support = 0.145, residual support = 0.399: QD PHE 45 - QB ALA 84 3.23 +/- 0.24 100.000% *100.0000% (0.72 0.15 0.40) = 100.000% kept Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2939 (6.64, 1.35, 18.25 ppm): 3 chemical-shift based assignments, quality = 0.596, support = 0.0199, residual support = 0.0199: HE22 GLN 30 - QB ALA 84 12.98 +/- 0.92 29.069% * 62.2249% (0.85 0.02 0.02) = 53.917% kept HN TRP 49 - QB ALA 84 11.10 +/- 0.33 69.889% * 21.8840% (0.30 0.02 0.02) = 45.589% kept HD22 ASN 69 - QB ALA 84 22.47 +/- 0.85 1.042% * 15.8910% (0.22 0.02 0.02) = 0.493% Distance limit 4.48 A violated in 20 structures by 5.97 A, eliminated. Peak unassigned. Peak 2940 (8.05, 3.96, 63.04 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.15, residual support = 16.1: O HN SER 85 - QB SER 85 2.12 +/- 0.07 99.996% * 99.3894% (0.98 3.15 16.14) = 100.000% kept HN GLN 32 - QB SER 85 13.83 +/- 0.57 0.001% * 0.4673% (0.73 0.02 0.02) = 0.000% HN SER 85 - QB SER 48 12.49 +/- 0.65 0.003% * 0.0823% (0.13 0.02 0.02) = 0.000% HN GLN 32 - QB SER 48 23.02 +/- 0.90 0.000% * 0.0610% (0.09 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 2941 (8.30, 3.96, 63.04 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 3.21, residual support = 12.8: HN ASP- 86 - QB SER 85 2.95 +/- 0.04 99.965% * 98.4276% (0.73 3.21 12.83) = 100.000% kept HN GLU- 29 - QB SER 85 12.86 +/- 0.49 0.015% * 0.8076% (0.96 0.02 0.02) = 0.000% HN GLN 30 - QB SER 85 13.58 +/- 0.54 0.011% * 0.5124% (0.61 0.02 0.02) = 0.000% HN ASP- 86 - QB SER 48 14.50 +/- 0.67 0.008% * 0.0801% (0.09 0.02 0.02) = 0.000% HN GLU- 29 - QB SER 48 20.97 +/- 1.04 0.001% * 0.1054% (0.12 0.02 0.02) = 0.000% HN GLN 30 - QB SER 48 21.09 +/- 1.00 0.001% * 0.0669% (0.08 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2942 (8.67, 3.96, 63.04 ppm): 4 chemical-shift based assignments, quality = 0.435, support = 0.02, residual support = 0.02: HN SER 117 - QB SER 85 23.67 +/- 0.46 22.075% * 60.6519% (0.61 0.02 0.02) = 57.060% kept HN GLY 16 - QB SER 85 23.41 +/- 0.57 23.798% * 27.8032% (0.28 0.02 0.02) = 28.199% kept HN SER 117 - QB SER 48 21.95 +/- 0.56 34.865% * 7.9161% (0.08 0.02 0.02) = 11.762% kept HN GLY 16 - QB SER 48 24.28 +/- 0.91 19.262% * 3.6288% (0.04 0.02 0.02) = 2.979% kept Distance limit 3.60 A violated in 20 structures by 14.79 A, eliminated. Peak unassigned. Peak 2943 (8.05, 4.28, 61.37 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 2.99, residual support = 16.1: O HN SER 85 - HA SER 85 2.76 +/- 0.03 99.998% * 99.5069% (0.98 2.99 16.14) = 100.000% kept HN GLN 32 - HA SER 85 16.95 +/- 0.47 0.002% * 0.4931% (0.73 0.02 0.02) = 0.000% Distance limit 3.71 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 = 0.882, support = 3.27, residual support = 36.8: O HN ASP- 86 - HB3 ASP- 86 2.99 +/- 0.67 99.851% * 98.5903% (0.88 3.27 36.75) = 100.000% kept HN GLN 30 - HB3 ASP- 86 12.57 +/- 0.70 0.029% * 0.6530% (0.96 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 ASP- 86 11.44 +/- 0.87 0.076% * 0.1123% (0.16 0.02 0.02) = 0.000% HN GLU- 29 - HB3 ASP- 86 12.49 +/- 0.76 0.028% * 0.1899% (0.28 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 ASP- 86 14.39 +/- 0.73 0.016% * 0.1610% (0.24 0.02 0.02) = 0.000% HN GLU- 14 - HB3 ASP- 86 29.44 +/- 1.38 0.000% * 0.2934% (0.43 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2945 (8.32, 2.94, 40.49 ppm): 5 chemical-shift based assignments, quality = 0.198, support = 4.52, residual support = 36.8: O HN ASP- 86 - HB2 ASP- 86 2.66 +/- 0.18 99.964% * 93.6487% (0.20 4.52 36.75) = 99.999% kept HN LYS+ 99 - HB2 ASP- 86 11.18 +/- 0.51 0.020% * 1.7471% (0.84 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ASP- 86 13.74 +/- 0.55 0.006% * 1.9309% (0.92 0.02 0.02) = 0.000% HN GLN 30 - HB2 ASP- 86 12.78 +/- 0.50 0.009% * 0.5816% (0.28 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ASP- 86 28.96 +/- 1.34 0.000% * 2.0917% (1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 2946 (7.73, 2.94, 40.49 ppm): 5 chemical-shift based assignments, quality = 0.325, support = 3.3, residual support = 16.7: HE3 TRP 87 - HB2 ASP- 86 3.49 +/- 0.09 99.852% * 95.1599% (0.32 3.30 16.68) = 99.998% kept HN ALA 91 - HB2 ASP- 86 11.45 +/- 0.36 0.081% * 1.5682% (0.88 0.02 0.02) = 0.001% HN TRP 27 - HB2 ASP- 86 12.27 +/- 0.47 0.055% * 1.6404% (0.92 0.02 0.02) = 0.001% HN ALA 61 - HB2 ASP- 86 19.67 +/- 0.42 0.003% * 1.3909% (0.78 0.02 0.02) = 0.000% HN THR 39 - HB2 ASP- 86 16.75 +/- 0.49 0.008% * 0.2405% (0.14 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2947 (3.83, 2.94, 40.49 ppm): 3 chemical-shift based assignments, quality = 0.904, support = 0.02, residual support = 0.02: HA GLN 30 - HB2 ASP- 86 14.43 +/- 0.51 82.174% * 36.3276% (0.92 0.02 0.02) = 84.156% kept HB2 CYS 53 - HB2 ASP- 86 20.08 +/- 0.72 11.564% * 30.8019% (0.78 0.02 0.02) = 10.042% kept HD3 PRO 52 - HB2 ASP- 86 22.30 +/- 1.00 6.261% * 32.8705% (0.84 0.02 0.02) = 5.802% kept Distance limit 3.82 A violated in 20 structures by 10.15 A, eliminated. Peak unassigned. Peak 2948 (8.32, 4.30, 57.50 ppm): 5 chemical-shift based assignments, quality = 0.198, support = 3.77, residual support = 36.8: O HN ASP- 86 - HA ASP- 86 2.73 +/- 0.01 99.985% * 92.4752% (0.20 3.77 36.75) = 100.000% kept HN LYS+ 99 - HA ASP- 86 13.38 +/- 0.61 0.008% * 2.0700% (0.84 0.02 0.02) = 0.000% HE1 HIS 122 - HA ASP- 86 16.31 +/- 0.59 0.002% * 2.2877% (0.92 0.02 0.02) = 0.000% HN GLN 30 - HA ASP- 86 14.38 +/- 0.75 0.005% * 0.6890% (0.28 0.02 0.02) = 0.000% HN GLU- 14 - HA ASP- 86 31.60 +/- 1.39 0.000% * 2.4782% (1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 2949 (7.72, 4.34, 57.63 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.37, residual support = 60.5: HE3 TRP 87 - HA TRP 87 2.68 +/- 0.16 99.957% * 98.9223% (0.98 3.37 60.54) = 100.000% kept HN ALA 91 - HA TRP 87 10.12 +/- 1.07 0.041% * 0.4354% (0.73 0.02 0.02) = 0.000% HN TRP 27 - HA TRP 87 16.41 +/- 0.43 0.002% * 0.1414% (0.24 0.02 3.00) = 0.000% HN ALA 61 - HA TRP 87 21.12 +/- 0.40 0.000% * 0.5009% (0.84 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 2950 (7.72, 3.41, 28.05 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.37, residual support = 60.5: O HE3 TRP 87 - HB2 TRP 87 2.83 +/- 0.10 99.912% * 98.9223% (0.98 3.37 60.54) = 100.000% kept HN ALA 91 - HB2 TRP 87 9.82 +/- 1.21 0.083% * 0.4354% (0.73 0.02 0.02) = 0.000% HN ALA 61 - HB2 TRP 87 19.22 +/- 0.47 0.001% * 0.5009% (0.84 0.02 0.02) = 0.000% HN TRP 27 - HB2 TRP 87 16.15 +/- 0.41 0.003% * 0.1414% (0.24 0.02 3.00) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 2951 (7.72, 2.50, 28.05 ppm): 4 chemical-shift based assignments, quality = 0.963, support = 0.0197, residual support = 59.5: O HE3 TRP 87 - HB3 TRP 87 4.16 +/- 0.01 97.648% * 35.2924% (0.98 0.02 60.54) = 98.262% kept HN ALA 91 - HB3 TRP 87 8.21 +/- 1.09 2.308% * 26.1453% (0.73 0.02 0.02) = 1.720% HN ALA 61 - HB3 TRP 87 18.67 +/- 0.42 0.012% * 30.0742% (0.84 0.02 0.02) = 0.010% HN TRP 27 - HB3 TRP 87 15.83 +/- 0.37 0.032% * 8.4881% (0.24 0.02 3.00) = 0.008% Distance limit 3.48 A violated in 20 structures by 0.68 A, eliminated. Peak unassigned. Peak 2952 (0.08, 3.41, 28.05 ppm): 3 chemical-shift based assignments, quality = 0.766, support = 2.27, residual support = 16.4: QD1 ILE 89 - HB2 TRP 87 3.34 +/- 0.21 96.825% * 58.8453% (0.78 2.32 16.81) = 97.873% kept QG2 VAL 83 - HB2 TRP 87 6.01 +/- 0.23 3.030% * 40.8395% (1.00 1.26 1.47) = 2.126% QD2 LEU 31 - HB2 TRP 87 10.02 +/- 0.39 0.145% * 0.3152% (0.49 0.02 1.49) = 0.001% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 2953 (0.11, 2.50, 28.05 ppm): 1 chemical-shift based assignment, quality = 0.164, support = 2.32, residual support = 16.8: T QD1 ILE 89 - HB3 TRP 87 2.17 +/- 0.19 100.000% *100.0000% (0.16 2.32 16.81) = 100.000% kept Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 2954 (1.25, 2.50, 28.05 ppm): 7 chemical-shift based assignments, quality = 0.721, support = 0.0197, residual support = 0.0197: QB ALA 91 - HB3 TRP 87 8.69 +/- 1.50 90.302% * 14.1934% (0.73 0.02 0.02) = 89.851% kept HG2 LYS+ 74 - HB3 TRP 87 16.15 +/- 0.81 3.089% * 15.2989% (0.78 0.02 0.02) = 3.313% kept QG2 THR 39 - HB3 TRP 87 16.46 +/- 0.30 2.769% * 14.1934% (0.73 0.02 0.02) = 2.755% kept HG3 LYS+ 99 - HB3 TRP 87 16.84 +/- 0.44 2.347% * 16.3263% (0.84 0.02 0.02) = 2.686% kept HG LEU 71 - HB3 TRP 87 20.70 +/- 0.95 0.676% * 14.1934% (0.73 0.02 0.02) = 0.672% HG13 ILE 19 - HB3 TRP 87 22.60 +/- 0.46 0.391% * 19.4487% (1.00 0.02 0.02) = 0.532% HG3 LYS+ 38 - HB3 TRP 87 22.47 +/- 0.62 0.428% * 6.3457% (0.32 0.02 0.02) = 0.190% Distance limit 4.17 A violated in 20 structures by 4.37 A, eliminated. Peak unassigned. Peak 2955 (7.84, 3.98, 52.68 ppm): 4 chemical-shift based assignments, quality = 0.699, support = 0.02, residual support = 0.02: HN LEU 31 - HA ALA 88 17.14 +/- 0.54 67.492% * 32.6608% (0.73 0.02 0.02) = 76.285% kept HN PHE 55 - HA ALA 88 22.95 +/- 0.49 11.807% * 32.6608% (0.73 0.02 0.02) = 13.345% kept HN ASP- 62 - HA ALA 88 24.81 +/- 0.40 7.368% * 27.2806% (0.61 0.02 0.02) = 6.957% kept HN ARG+ 54 - HA ALA 88 22.50 +/- 0.48 13.333% * 7.3978% (0.16 0.02 0.02) = 3.413% kept Distance limit 3.08 A violated in 20 structures by 12.96 A, eliminated. Peak unassigned. Peak 2956 (7.84, 1.31, 16.77 ppm): 4 chemical-shift based assignments, quality = 0.692, support = 0.02, residual support = 0.02: HN LEU 31 - QB ALA 88 15.44 +/- 0.44 59.809% * 32.6608% (0.73 0.02 0.02) = 69.439% kept HN PHE 55 - QB ALA 88 19.41 +/- 0.51 15.233% * 32.6608% (0.73 0.02 0.02) = 17.686% kept HN ASP- 62 - QB ALA 88 21.20 +/- 0.35 8.930% * 27.2806% (0.61 0.02 0.02) = 8.660% kept HN ARG+ 54 - QB ALA 88 19.26 +/- 0.48 16.028% * 7.3978% (0.16 0.02 0.02) = 4.215% kept Distance limit 3.76 A violated in 20 structures by 10.40 A, eliminated. Peak unassigned. Peak 2957 (0.10, 3.87, 59.74 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 5.98, residual support = 200.5: QD1 ILE 89 - HA ILE 89 3.18 +/- 0.49 99.157% * 99.8283% (0.84 5.98 200.49) = 99.999% kept QG2 VAL 83 - HA ILE 89 7.37 +/- 0.42 0.843% * 0.1717% (0.43 0.02 0.02) = 0.001% Distance limit 3.37 A violated in 6 structures by 0.14 A, kept. Peak 2958 (8.62, 3.87, 59.74 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.53, residual support = 28.1: O HN GLN 90 - HA ILE 89 2.30 +/- 0.09 99.985% * 99.6520% (0.98 5.53 28.12) = 100.000% kept HN ILE 103 - HA ILE 89 13.19 +/- 1.00 0.003% * 0.2875% (0.78 0.02 0.02) = 0.000% HN SER 82 - HA ILE 89 10.58 +/- 0.61 0.012% * 0.0604% (0.16 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 2959 (7.92, 3.87, 59.74 ppm): 4 chemical-shift based assignments, quality = 0.546, support = 5.75, residual support = 200.5: O HN ILE 89 - HA ILE 89 2.85 +/- 0.06 99.997% * 98.7767% (0.55 5.75 200.49) = 100.000% kept HN CYS 21 - HA ILE 89 18.28 +/- 0.30 0.001% * 0.4927% (0.78 0.02 0.02) = 0.000% HN ILE 119 - HA ILE 89 19.49 +/- 0.71 0.001% * 0.5555% (0.88 0.02 0.02) = 0.000% HN SER 37 - HA ILE 89 24.82 +/- 0.35 0.000% * 0.1750% (0.28 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 2960 (7.73, 3.87, 59.74 ppm): 5 chemical-shift based assignments, quality = 0.878, support = 0.0199, residual support = 4.96: HN ALA 91 - HA ILE 89 3.89 +/- 0.68 98.752% * 28.9504% (0.88 0.02 4.98) = 99.521% kept HE3 TRP 87 - HA ILE 89 8.38 +/- 0.36 1.217% * 10.6503% (0.32 0.02 16.81) = 0.451% HN TRP 27 - HA ILE 89 17.39 +/- 0.30 0.019% * 30.2829% (0.92 0.02 0.02) = 0.020% HN ALA 61 - HA ILE 89 19.45 +/- 0.50 0.009% * 25.6767% (0.78 0.02 0.02) = 0.008% HN THR 39 - HA ILE 89 23.22 +/- 0.34 0.003% * 4.4397% (0.14 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 10 structures by 0.19 A, eliminated. Peak unassigned. Peak 2961 (0.10, 1.74, 34.76 ppm): 2 chemical-shift based assignments, quality = 0.507, support = 5.31, residual support = 200.5: O T QD1 ILE 89 - HB ILE 89 2.82 +/- 0.27 96.605% * 99.8068% (0.51 5.31 200.49) = 99.993% kept QG2 VAL 83 - HB ILE 89 5.16 +/- 0.50 3.395% * 0.1932% (0.26 0.02 0.02) = 0.007% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 2962 (-0.07, 1.74, 34.76 ppm): 1 chemical-shift based assignment, quality = 0.58, support = 4.97, residual support = 200.5: O T HG13 ILE 89 - HB ILE 89 2.28 +/- 0.05 100.000% *100.0000% (0.58 4.97 200.49) = 100.000% kept Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2963 (7.92, 1.74, 34.76 ppm): 4 chemical-shift based assignments, quality = 0.331, support = 5.31, residual support = 200.5: O HN ILE 89 - HB ILE 89 2.61 +/- 0.08 99.997% * 98.6784% (0.33 5.31 200.49) = 100.000% kept HN CYS 21 - HB ILE 89 15.50 +/- 0.32 0.002% * 0.5323% (0.47 0.02 0.02) = 0.000% HN ILE 119 - HB ILE 89 18.74 +/- 0.47 0.001% * 0.6002% (0.54 0.02 0.02) = 0.000% HN SER 37 - HB ILE 89 22.73 +/- 0.53 0.000% * 0.1891% (0.17 0.02 0.02) = 0.000% Distance limit 3.52 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 = 0.135, support = 0.02, residual support = 0.02: HA LYS+ 106 - QG2 ILE 89 9.00 +/- 0.24 100.000% *100.0000% (0.14 0.02 0.02) = 100.000% kept Distance limit 3.76 A violated in 20 structures by 5.24 A, eliminated. Peak unassigned. Peak 2965 (7.75, 0.63, 17.89 ppm): 4 chemical-shift based assignments, quality = 0.882, support = 0.75, residual support = 16.8: HD1 TRP 87 - QG2 ILE 89 3.74 +/- 0.11 99.952% * 93.4375% (0.88 0.75 16.81) = 99.999% kept HN LYS+ 102 - QG2 ILE 89 14.15 +/- 0.42 0.036% * 1.7125% (0.61 0.02 0.02) = 0.001% HN THR 39 - QG2 ILE 89 18.40 +/- 0.27 0.007% * 2.3583% (0.84 0.02 0.02) = 0.000% HN GLU- 36 - QG2 ILE 89 19.31 +/- 0.32 0.005% * 2.4917% (0.88 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.02 A, kept. Peak 2966 (8.63, 0.63, 17.89 ppm): 3 chemical-shift based assignments, quality = 0.325, support = 5.96, residual support = 28.1: HN GLN 90 - QG2 ILE 89 2.62 +/- 0.72 99.757% * 99.0072% (0.32 5.96 28.12) = 99.998% kept HN SER 82 - QG2 ILE 89 8.38 +/- 0.64 0.196% * 0.8544% (0.84 0.02 0.02) = 0.002% HN ILE 103 - QG2 ILE 89 11.04 +/- 0.82 0.046% * 0.1384% (0.14 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 2967 (3.06, 0.63, 17.89 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 0.75, residual support = 10.9: T HB2 PHE 45 - QG2 ILE 89 3.41 +/- 0.31 99.955% * 96.5667% (0.92 0.75 10.91) = 99.999% kept QE LYS+ 111 - QG2 ILE 89 14.30 +/- 0.82 0.022% * 2.7757% (1.00 0.02 0.02) = 0.001% HB2 CYS 21 - QG2 ILE 89 14.07 +/- 0.60 0.023% * 0.6576% (0.24 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 2968 (2.29, 0.63, 17.89 ppm): 5 chemical-shift based assignments, quality = 0.477, support = 0.02, residual support = 0.02: HG2 MET 92 - QG2 ILE 89 6.50 +/- 0.92 91.056% * 21.2201% (0.49 0.02 0.02) = 93.837% kept QG GLU- 114 - QG2 ILE 89 11.55 +/- 0.51 4.051% * 16.3618% (0.38 0.02 0.02) = 3.219% kept HB2 GLU- 79 - QG2 ILE 89 10.99 +/- 0.47 4.781% * 12.1211% (0.28 0.02 0.02) = 2.814% kept HG3 GLU- 36 - QG2 ILE 89 22.13 +/- 0.30 0.072% * 21.2201% (0.49 0.02 0.02) = 0.074% QB MET 11 - QG2 ILE 89 26.16 +/- 3.23 0.040% * 29.0770% (0.67 0.02 0.02) = 0.056% Distance limit 3.86 A violated in 20 structures by 2.53 A, eliminated. Peak unassigned. Peak 2969 (2.44, 0.63, 17.89 ppm): 5 chemical-shift based assignments, quality = 0.198, support = 0.75, residual support = 10.9: T HB3 PHE 45 - QG2 ILE 89 3.19 +/- 0.34 99.509% * 73.5625% (0.20 0.75 10.91) = 99.936% kept HB3 ASP- 86 - QG2 ILE 89 8.09 +/- 0.35 0.467% * 9.9125% (1.00 0.02 0.17) = 0.063% HB3 ASP- 62 - QG2 ILE 89 16.22 +/- 0.32 0.007% * 5.4130% (0.55 0.02 0.02) = 0.000% HG2 GLU- 29 - QG2 ILE 89 18.39 +/- 0.38 0.003% * 9.1504% (0.92 0.02 0.02) = 0.000% QE LYS+ 112 - QG2 ILE 89 14.09 +/- 0.62 0.015% * 1.9617% (0.20 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 2970 (1.34, 0.63, 17.89 ppm): 11 chemical-shift based assignments, quality = 0.198, support = 2.25, residual support = 17.2: QB ALA 84 - QG2 ILE 89 2.80 +/- 0.50 97.654% * 77.6999% (0.20 2.25 17.20) = 99.956% kept HB3 LEU 80 - QG2 ILE 89 7.11 +/- 0.86 0.533% * 3.4210% (0.98 0.02 0.02) = 0.024% HB3 PRO 93 - QG2 ILE 89 6.59 +/- 0.79 1.506% * 0.5740% (0.16 0.02 0.02) = 0.011% HB3 ASP- 44 - QG2 ILE 89 8.42 +/- 0.27 0.199% * 2.5344% (0.73 0.02 0.02) = 0.007% HG LEU 98 - QG2 ILE 89 9.66 +/- 0.37 0.082% * 1.1331% (0.32 0.02 0.02) = 0.001% HB2 LEU 31 - QG2 ILE 89 13.38 +/- 0.36 0.011% * 3.4210% (0.98 0.02 0.02) = 0.000% HB2 LEU 63 - QG2 ILE 89 15.42 +/- 0.31 0.005% * 3.0800% (0.88 0.02 0.02) = 0.000% HG2 LYS+ 111 - QG2 ILE 89 15.81 +/- 0.78 0.005% * 3.2218% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 99 - QG2 ILE 89 16.60 +/- 0.36 0.003% * 1.9059% (0.55 0.02 0.02) = 0.000% QB ALA 124 - QG2 ILE 89 18.70 +/- 0.51 0.002% * 1.6988% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 38 - QG2 ILE 89 20.26 +/- 0.42 0.001% * 1.3099% (0.38 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 2971 (-0.07, 0.63, 17.89 ppm): 1 chemical-shift based assignment, quality = 0.956, support = 5.4, residual support = 200.5: O T HG13 ILE 89 - QG2 ILE 89 2.99 +/- 0.21 100.000% *100.0000% (0.96 5.40 200.49) = 100.000% kept Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 2972 (0.10, 0.63, 17.89 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 6.0, residual support = 200.5: T QD1 ILE 89 - QG2 ILE 89 1.78 +/- 0.05 99.844% * 99.8289% (0.84 6.00 200.49) = 100.000% kept QG2 VAL 83 - QG2 ILE 89 5.32 +/- 0.41 0.156% * 0.1711% (0.43 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 2973 (0.10, 1.22, 26.04 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 5.31, residual support = 200.5: O T QD1 ILE 89 - HG12 ILE 89 2.15 +/- 0.01 99.675% * 99.8068% (0.84 5.31 200.49) = 99.999% kept QG2 VAL 83 - HG12 ILE 89 5.92 +/- 0.80 0.325% * 0.1932% (0.43 0.02 0.02) = 0.001% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2974 (-0.07, 1.22, 26.04 ppm): 1 chemical-shift based assignment, quality = 0.956, support = 4.97, residual support = 200.5: O T HG13 ILE 89 - HG12 ILE 89 1.75 +/- 0.00 100.000% *100.0000% (0.96 4.97 200.49) = 100.000% kept Distance limit 3.04 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 = 0.783, support = 5.27, residual support = 200.5: O T QD1 ILE 89 - HG13 ILE 89 2.15 +/- 0.01 98.367% * 99.2849% (0.78 5.27 200.49) = 99.992% kept QG2 VAL 83 - HG13 ILE 89 4.64 +/- 0.74 1.624% * 0.4810% (1.00 0.02 0.02) = 0.008% QD2 LEU 31 - HG13 ILE 89 10.07 +/- 0.34 0.009% * 0.2341% (0.49 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 2976 (0.64, -0.08, 26.04 ppm): 1 chemical-shift based assignment, quality = 0.667, support = 5.4, residual support = 200.5: O T QG2 ILE 89 - HG13 ILE 89 2.99 +/- 0.21 100.000% *100.0000% (0.67 5.40 200.49) = 100.000% kept Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2977 (1.75, -0.08, 26.04 ppm): 2 chemical-shift based assignments, quality = 0.198, support = 4.97, residual support = 200.5: O T HB ILE 89 - HG13 ILE 89 2.28 +/- 0.05 99.832% * 99.5996% (0.20 4.97 200.49) = 99.999% kept HB VAL 43 - HG13 ILE 89 6.75 +/- 0.60 0.168% * 0.4004% (0.20 0.02 0.02) = 0.001% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 2978 (7.92, -0.08, 26.04 ppm): 4 chemical-shift based assignments, quality = 0.546, support = 5.27, residual support = 200.5: HN ILE 89 - HG13 ILE 89 2.52 +/- 0.30 99.996% * 98.6687% (0.55 5.27 200.49) = 100.000% kept HN CYS 21 - HG13 ILE 89 15.52 +/- 0.96 0.003% * 0.5362% (0.78 0.02 0.02) = 0.000% HN ILE 119 - HG13 ILE 89 17.65 +/- 0.55 0.001% * 0.6046% (0.88 0.02 0.02) = 0.000% HN SER 37 - HG13 ILE 89 21.39 +/- 0.39 0.000% * 0.1905% (0.28 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 2979 (7.92, 1.22, 26.04 ppm): 4 chemical-shift based assignments, quality = 0.546, support = 5.31, residual support = 200.5: HN ILE 89 - HG12 ILE 89 2.32 +/- 0.53 99.998% * 98.6784% (0.55 5.31 200.49) = 100.000% kept HN CYS 21 - HG12 ILE 89 16.99 +/- 0.74 0.001% * 0.5323% (0.78 0.02 0.02) = 0.000% HN ILE 119 - HG12 ILE 89 17.99 +/- 0.46 0.001% * 0.6002% (0.88 0.02 0.02) = 0.000% HN SER 37 - HG12 ILE 89 22.56 +/- 0.64 0.000% * 0.1891% (0.28 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 2980 (-0.07, 0.09, 9.19 ppm): 1 chemical-shift based assignment, quality = 0.956, support = 5.27, residual support = 200.5: O T HG13 ILE 89 - QD1 ILE 89 2.15 +/- 0.01 100.000% *100.0000% (0.96 5.27 200.49) = 100.000% kept Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 2981 (0.64, 0.09, 9.19 ppm): 1 chemical-shift based assignment, quality = 0.667, support = 6.0, residual support = 200.5: T QG2 ILE 89 - QD1 ILE 89 1.78 +/- 0.05 100.000% *100.0000% (0.67 6.00 200.49) = 100.000% kept Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 2982 (1.22, 0.09, 9.19 ppm): 5 chemical-shift based assignments, quality = 0.995, support = 5.31, residual support = 200.5: O T HG12 ILE 89 - QD1 ILE 89 2.15 +/- 0.01 99.993% * 99.4156% (1.00 5.31 200.49) = 100.000% kept HG3 LYS+ 111 - QD1 ILE 89 15.07 +/- 0.68 0.001% * 0.3595% (0.96 0.02 0.02) = 0.000% HG2 LYS+ 74 - QD1 ILE 89 11.64 +/- 0.62 0.004% * 0.0744% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 99 - QD1 ILE 89 14.48 +/- 0.35 0.001% * 0.0619% (0.16 0.02 0.02) = 0.000% HG LEU 71 - QD1 ILE 89 16.64 +/- 0.78 0.000% * 0.0887% (0.24 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 2983 (1.75, 0.09, 9.19 ppm): 2 chemical-shift based assignments, quality = 0.198, support = 5.31, residual support = 200.5: O T HB ILE 89 - QD1 ILE 89 2.82 +/- 0.27 95.985% * 99.6250% (0.20 5.31 200.49) = 99.984% kept HB VAL 43 - QD1 ILE 89 4.92 +/- 0.43 4.015% * 0.3750% (0.20 0.02 0.02) = 0.016% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2984 (1.95, 0.09, 9.19 ppm): 4 chemical-shift based assignments, quality = 0.236, support = 0.75, residual support = 2.22: T HB3 MET 96 - QD1 ILE 89 3.54 +/- 0.11 99.947% * 82.8227% (0.24 0.75 2.22) = 99.996% kept HB2 LEU 40 - QD1 ILE 89 14.41 +/- 0.38 0.022% * 7.3328% (0.78 0.02 0.02) = 0.002% HB3 ARG+ 54 - QD1 ILE 89 16.16 +/- 0.36 0.011% * 6.8030% (0.73 0.02 0.02) = 0.001% HB VAL 18 - QD1 ILE 89 15.00 +/- 1.05 0.020% * 3.0415% (0.32 0.02 0.02) = 0.001% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2985 (2.49, 0.09, 9.19 ppm): 2 chemical-shift based assignments, quality = 0.546, support = 2.32, residual support = 16.8: T HB3 TRP 87 - QD1 ILE 89 2.17 +/- 0.19 99.999% * 98.9590% (0.55 2.32 16.81) = 100.000% kept HG3 GLN 116 - QD1 ILE 89 16.23 +/- 1.20 0.001% * 1.0410% (0.67 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 2986 (3.90, 0.09, 9.19 ppm): 1 chemical-shift based assignment, quality = 0.278, support = 0.02, residual support = 0.02: HA PHE 60 - QD1 ILE 89 12.31 +/- 0.23 100.000% *100.0000% (0.28 0.02 0.02) = 100.000% kept Distance limit 3.12 A violated in 20 structures by 9.19 A, eliminated. Peak unassigned. Peak 2987 (6.84, 0.09, 9.19 ppm): 3 chemical-shift based assignments, quality = 0.164, support = 1.81, residual support = 10.9: QD PHE 45 - QD1 ILE 89 2.81 +/- 0.35 99.976% * 88.4897% (0.16 1.81 10.91) = 99.998% kept HD2 HIS 122 - QD1 ILE 89 11.87 +/- 0.53 0.022% * 5.8271% (0.98 0.02 0.02) = 0.001% HE22 GLN 116 - QD1 ILE 89 16.83 +/- 0.51 0.003% * 5.6832% (0.96 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 2988 (7.69, 0.09, 9.19 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 2.47, residual support = 16.8: HN TRP 87 - QD1 ILE 89 4.19 +/- 0.04 99.979% * 98.3788% (0.92 2.47 16.81) = 100.000% kept HN GLN 17 - QD1 ILE 89 18.52 +/- 0.27 0.013% * 0.8612% (1.00 0.02 0.02) = 0.000% HD21 ASN 69 - QD1 ILE 89 20.44 +/- 0.82 0.008% * 0.7600% (0.88 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.04 A, kept. Peak 2989 (7.92, 0.09, 9.19 ppm): 4 chemical-shift based assignments, quality = 0.546, support = 5.63, residual support = 200.5: HN ILE 89 - QD1 ILE 89 3.68 +/- 0.14 99.894% * 98.7522% (0.55 5.63 200.49) = 99.999% kept HN ILE 119 - QD1 ILE 89 13.18 +/- 0.38 0.049% * 0.5667% (0.88 0.02 0.02) = 0.000% HN CYS 21 - QD1 ILE 89 13.10 +/- 0.25 0.050% * 0.5026% (0.78 0.02 0.02) = 0.000% HN SER 37 - QD1 ILE 89 18.08 +/- 0.31 0.007% * 0.1785% (0.28 0.02 0.02) = 0.000% Distance limit 4.03 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 = 0.427, support = 5.35, residual support = 82.4: HN GLN 90 - QG GLN 90 3.41 +/- 0.70 99.956% * 99.0624% (0.43 5.35 82.43) = 100.000% kept HN GLY 109 - QG GLN 90 13.87 +/- 0.91 0.029% * 0.3707% (0.43 0.02 0.02) = 0.000% HN ILE 103 - QG GLN 90 15.97 +/- 1.09 0.015% * 0.5670% (0.65 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 2991 (8.62, 1.87, 31.73 ppm): 3 chemical-shift based assignments, quality = 0.654, support = 5.83, residual support = 82.4: O HN GLN 90 - HB3 GLN 90 3.03 +/- 0.47 99.763% * 99.6695% (0.65 5.83 82.43) = 100.000% kept HN SER 82 - HB3 GLN 90 10.96 +/- 2.00 0.233% * 0.0574% (0.11 0.02 0.02) = 0.000% HN ILE 103 - HB3 GLN 90 17.13 +/- 0.91 0.004% * 0.2731% (0.52 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2992 (8.04, 2.15, 31.73 ppm): 4 chemical-shift based assignments, quality = 0.312, support = 0.0196, residual support = 0.0196: HN SER 85 - HB2 GLN 90 7.87 +/- 1.33 67.858% * 29.5938% (0.33 0.02 0.02) = 71.679% kept HN SER 85 - HB3 GLU- 79 10.04 +/- 0.42 16.602% * 26.3776% (0.30 0.02 0.02) = 15.631% kept HN THR 94 - HB2 GLN 90 10.67 +/- 0.36 13.090% * 23.2793% (0.26 0.02 0.02) = 10.876% kept HN THR 94 - HB3 GLU- 79 14.03 +/- 0.47 2.450% * 20.7493% (0.23 0.02 0.02) = 1.815% Distance limit 3.86 A violated in 20 structures by 3.45 A, eliminated. Peak unassigned. Peak 2993 (4.27, 2.15, 31.73 ppm): 18 chemical-shift based assignments, quality = 0.517, support = 4.33, residual support = 45.2: O T HA GLU- 79 - HB3 GLU- 79 3.05 +/- 0.00 97.577% * 94.8436% (0.52 4.33 45.21) = 99.992% kept HA SER 85 - HB2 GLN 90 6.56 +/- 1.07 1.656% * 0.3118% (0.37 0.02 0.02) = 0.006% HB THR 77 - HB2 GLN 90 8.36 +/- 1.50 0.390% * 0.3118% (0.37 0.02 0.02) = 0.001% HB THR 77 - HB3 GLU- 79 8.10 +/- 0.23 0.281% * 0.2779% (0.33 0.02 0.02) = 0.001% T HA GLU- 79 - HB2 GLN 90 12.51 +/- 1.95 0.034% * 0.4914% (0.58 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 79 12.58 +/- 0.45 0.020% * 0.2779% (0.33 0.02 0.02) = 0.000% HA ASP- 44 - HB3 GLU- 79 13.15 +/- 0.37 0.015% * 0.2230% (0.26 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLN 90 14.46 +/- 0.53 0.009% * 0.2502% (0.30 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLN 90 17.87 +/- 0.93 0.003% * 0.4023% (0.47 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLN 90 18.03 +/- 1.17 0.002% * 0.3732% (0.44 0.02 0.02) = 0.000% HA ILE 103 - HB3 GLU- 79 18.77 +/- 0.72 0.002% * 0.3586% (0.42 0.02 0.02) = 0.000% HA ALA 57 - HB3 GLU- 79 15.84 +/- 0.61 0.005% * 0.1274% (0.15 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 GLU- 79 19.07 +/- 1.04 0.002% * 0.3327% (0.39 0.02 0.02) = 0.000% HA THR 39 - HB3 GLU- 79 20.88 +/- 0.56 0.001% * 0.4043% (0.48 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLN 90 17.91 +/- 0.76 0.002% * 0.1429% (0.17 0.02 0.02) = 0.000% HA MET 11 - HB3 GLU- 79 27.04 +/- 4.83 0.001% * 0.1968% (0.23 0.02 0.02) = 0.000% HA THR 39 - HB2 GLN 90 27.35 +/- 0.86 0.000% * 0.4536% (0.54 0.02 0.02) = 0.000% HA MET 11 - HB2 GLN 90 39.48 +/- 4.76 0.000% * 0.2208% (0.26 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 2994 (1.30, 2.27, 34.07 ppm): 2 chemical-shift based assignments, quality = 0.516, support = 0.02, residual support = 0.02: QB ALA 88 - QG GLN 90 5.49 +/- 1.06 74.252% * 31.0026% (0.34 0.02 0.02) = 56.442% kept QG2 THR 77 - QG GLN 90 7.03 +/- 0.70 25.748% * 68.9974% (0.75 0.02 0.02) = 43.558% kept Distance limit 3.70 A violated in 20 structures by 1.39 A, eliminated. Peak unassigned. Peak 2995 (1.53, 2.27, 34.07 ppm): 6 chemical-shift based assignments, quality = 0.752, support = 0.0195, residual support = 0.0195: HD3 LYS+ 74 - QG GLN 90 16.46 +/- 1.11 52.033% * 22.7019% (0.78 0.02 0.02) = 56.996% kept HG LEU 104 - QG GLN 90 20.20 +/- 0.83 15.686% * 21.8118% (0.75 0.02 0.02) = 16.509% kept HB3 LYS+ 111 - QG GLN 90 20.35 +/- 0.85 14.804% * 22.8157% (0.78 0.02 0.02) = 16.297% kept HB3 LYS+ 121 - QG GLN 90 22.93 +/- 0.66 7.218% * 21.8118% (0.75 0.02 0.02) = 7.597% kept HG2 LYS+ 33 - QG GLN 90 23.53 +/- 1.12 6.098% * 4.5152% (0.15 0.02 0.02) = 1.328% QD LYS+ 66 - QG GLN 90 25.10 +/- 1.24 4.161% * 6.3436% (0.22 0.02 0.02) = 1.273% Distance limit 3.97 A violated in 20 structures by 10.99 A, eliminated. Peak unassigned. Peak 2996 (2.26, 1.89, 34.43 ppm): 8 chemical-shift based assignments, quality = 0.487, support = 2.96, residual support = 54.4: O HG3 MET 92 - HB2 MET 92 2.63 +/- 0.16 97.415% * 95.1692% (0.49 2.96 54.40) = 99.978% kept T QG GLN 90 - HB2 MET 92 7.24 +/- 2.23 2.577% * 0.8021% (0.61 0.02 0.02) = 0.022% HB2 ASP- 44 - HB2 MET 92 13.08 +/- 0.67 0.007% * 0.4293% (0.32 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 MET 92 18.39 +/- 0.66 0.001% * 1.3158% (1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 MET 92 22.51 +/- 0.82 0.000% * 0.6437% (0.49 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 MET 92 26.96 +/- 1.91 0.000% * 0.8820% (0.67 0.02 0.02) = 0.000% QG GLU- 14 - HB2 MET 92 28.13 +/- 2.04 0.000% * 0.4963% (0.38 0.02 0.02) = 0.000% QG GLU- 15 - HB2 MET 92 27.22 +/- 1.19 0.000% * 0.2617% (0.20 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 2997 (8.47, 1.89, 34.43 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 4.04, residual support = 54.4: O HN MET 92 - HB2 MET 92 2.58 +/- 0.49 99.835% * 98.9650% (0.84 4.04 54.40) = 99.999% kept HN THR 46 - HB2 MET 92 8.83 +/- 1.10 0.164% * 0.5831% (1.00 0.02 0.02) = 0.001% HN LYS+ 74 - HB2 MET 92 19.34 +/- 1.25 0.001% * 0.3555% (0.61 0.02 0.02) = 0.000% HN MET 11 - HB2 MET 92 38.73 +/- 5.03 0.000% * 0.0964% (0.16 0.02 0.02) = 0.000% Distance limit 3.87 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 = 0.325, support = 3.97, residual support = 54.4: O T HA MET 92 - HB2 MET 92 2.94 +/- 0.03 99.998% * 98.8614% (0.32 3.97 54.40) = 100.000% kept HA HIS 122 - HB2 MET 92 22.89 +/- 0.61 0.000% * 0.9309% (0.61 0.02 0.02) = 0.000% HA VAL 41 - HB2 MET 92 20.02 +/- 1.24 0.001% * 0.2077% (0.14 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 2999 (2.26, 1.69, 34.43 ppm): 8 chemical-shift based assignments, quality = 0.487, support = 2.96, residual support = 54.4: O HG3 MET 92 - HB3 MET 92 2.96 +/- 0.17 99.173% * 95.1692% (0.49 2.96 54.40) = 99.993% kept QG GLN 90 - HB3 MET 92 8.07 +/- 1.84 0.802% * 0.8021% (0.61 0.02 0.02) = 0.007% HB2 ASP- 44 - HB3 MET 92 12.35 +/- 0.67 0.021% * 0.4293% (0.32 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 MET 92 17.48 +/- 0.82 0.003% * 1.3158% (1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 MET 92 21.89 +/- 0.65 0.001% * 0.6437% (0.49 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 MET 92 27.00 +/- 1.34 0.000% * 0.8820% (0.67 0.02 0.02) = 0.000% QG GLU- 14 - HB3 MET 92 27.58 +/- 2.13 0.000% * 0.4963% (0.38 0.02 0.02) = 0.000% QG GLU- 15 - HB3 MET 92 26.67 +/- 0.75 0.000% * 0.2617% (0.20 0.02 0.02) = 0.000% Distance limit 3.90 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 = 0.325, support = 3.97, residual support = 54.4: O T HA MET 92 - HB3 MET 92 2.85 +/- 0.09 99.999% * 98.8614% (0.32 3.97 54.40) = 100.000% kept HA HIS 122 - HB3 MET 92 22.24 +/- 0.64 0.000% * 0.9309% (0.61 0.02 0.02) = 0.000% HA VAL 41 - HB3 MET 92 19.64 +/- 0.99 0.001% * 0.2077% (0.14 0.02 0.02) = 0.000% Distance limit 3.98 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 = 0.325, support = 2.25, residual support = 54.4: O T HA MET 92 - HG2 MET 92 2.65 +/- 0.32 99.999% * 98.0092% (0.32 2.25 54.40) = 100.000% kept HA HIS 122 - HG2 MET 92 24.06 +/- 0.59 0.000% * 1.6276% (0.61 0.02 0.02) = 0.000% HA VAL 41 - HG2 MET 92 21.38 +/- 0.59 0.000% * 0.3632% (0.14 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 3002 (4.05, 1.26, 21.81 ppm): 6 chemical-shift based assignments, quality = 0.305, support = 0.0196, residual support = 0.0196: HA1 GLY 16 - QG2 THR 39 6.85 +/- 0.84 95.581% * 37.0056% (0.31 0.02 0.02) = 97.898% kept HA LYS+ 66 - QG2 THR 39 12.57 +/- 0.57 3.085% * 20.3091% (0.17 0.02 0.02) = 1.734% HA1 GLY 16 - QG2 THR 23 15.00 +/- 0.41 1.026% * 10.0852% (0.09 0.02 0.02) = 0.286% HA1 GLY 16 - QB ALA 91 22.90 +/- 0.37 0.086% * 17.4748% (0.15 0.02 0.02) = 0.042% HA LYS+ 66 - QG2 THR 23 20.33 +/- 0.40 0.173% * 5.5349% (0.05 0.02 0.02) = 0.027% HA LYS+ 66 - QB ALA 91 24.94 +/- 0.37 0.049% * 9.5904% (0.08 0.02 0.02) = 0.013% Distance limit 3.64 A violated in 20 structures by 3.22 A, eliminated. Peak unassigned. Peak 3003 (8.45, 1.69, 34.43 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 4.04, residual support = 54.4: O HN MET 92 - HB3 MET 92 3.32 +/- 0.47 99.342% * 99.6777% (0.84 4.04 54.40) = 99.998% kept HN THR 46 - HB3 MET 92 8.40 +/- 0.84 0.658% * 0.3223% (0.55 0.02 0.02) = 0.002% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 3004 (4.43, 1.69, 34.43 ppm): 4 chemical-shift based assignments, quality = 0.598, support = 0.0197, residual support = 0.0197: HA THR 46 - HB3 MET 92 7.42 +/- 0.65 98.855% * 21.3452% (0.61 0.02 0.02) = 98.538% kept HA VAL 42 - HB3 MET 92 16.13 +/- 0.76 1.029% * 27.5451% (0.78 0.02 0.02) = 1.324% HA GLN 17 - HB3 MET 92 23.89 +/- 0.78 0.095% * 25.5548% (0.73 0.02 0.02) = 0.113% HA SER 37 - HB3 MET 92 31.01 +/- 1.02 0.021% * 25.5548% (0.73 0.02 0.02) = 0.025% Distance limit 4.47 A violated in 20 structures by 2.94 A, eliminated. Peak unassigned. Peak 3005 (4.91, 2.24, 33.13 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 4.0, residual support = 54.4: O T HA MET 92 - HG3 MET 92 2.46 +/- 0.44 99.999% * 99.8992% (0.98 4.00 54.40) = 100.000% kept HA LYS+ 74 - HG3 MET 92 17.96 +/- 0.76 0.001% * 0.1008% (0.20 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 3006 (8.45, 2.24, 33.13 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 4.08, residual support = 54.4: HN MET 92 - HG3 MET 92 3.93 +/- 0.48 99.217% * 99.6805% (0.84 4.08 54.40) = 99.997% kept HN THR 46 - HG3 MET 92 9.40 +/- 0.63 0.783% * 0.3195% (0.55 0.02 0.02) = 0.003% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 3007 (6.88, 2.06, 34.10 ppm): 1 chemical-shift based assignment, quality = 0.135, support = 0.02, residual support = 0.02: QD PHE 45 - HB2 PRO 93 6.83 +/- 0.66 100.000% *100.0000% (0.14 0.02 0.02) = 100.000% kept Distance limit 4.57 A violated in 20 structures by 2.26 A, eliminated. Peak unassigned. Peak 3008 (8.03, 2.06, 34.10 ppm): 2 chemical-shift based assignments, quality = 0.995, support = 3.83, residual support = 10.1: O HN THR 94 - HB2 PRO 93 3.98 +/- 0.23 99.912% * 99.7450% (1.00 3.83 10.06) = 100.000% kept HN GLU- 79 - HB2 PRO 93 12.91 +/- 0.78 0.088% * 0.2550% (0.49 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 3009 (6.88, 1.81, 24.81 ppm): 1 chemical-shift based assignment, quality = 0.135, support = 0.02, residual support = 0.02: QD PHE 45 - HG2 PRO 93 8.29 +/- 0.41 100.000% *100.0000% (0.14 0.02 0.02) = 100.000% kept Distance limit 4.40 A violated in 20 structures by 3.89 A, eliminated. Peak unassigned. Peak 3010 (2.05, 1.68, 24.81 ppm): 7 chemical-shift based assignments, quality = 0.667, support = 5.14, residual support = 117.6: O HB2 PRO 93 - HG3 PRO 93 2.53 +/- 0.25 99.968% * 97.4158% (0.67 5.14 117.63) = 100.000% kept HB2 ARG+ 54 - HG3 PRO 93 11.04 +/- 1.01 0.022% * 0.5655% (1.00 0.02 0.02) = 0.000% HB VAL 108 - HG3 PRO 93 12.17 +/- 1.21 0.009% * 0.5655% (1.00 0.02 0.02) = 0.000% HB ILE 119 - HG3 PRO 93 18.92 +/- 0.55 0.001% * 0.4448% (0.78 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 PRO 93 23.24 +/- 1.11 0.000% * 0.4448% (0.78 0.02 0.02) = 0.000% T HG3 GLN 30 - HG3 PRO 93 23.70 +/- 1.31 0.000% * 0.1845% (0.32 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 PRO 93 27.98 +/- 0.68 0.000% * 0.3791% (0.67 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 3011 (1.82, 1.68, 24.81 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 3.87, residual support = 117.6: O T HG2 PRO 93 - HG3 PRO 93 1.75 +/- 0.00 100.000% * 98.1236% (0.98 3.87 117.63) = 100.000% kept HG12 ILE 103 - HG3 PRO 93 17.02 +/- 0.53 0.000% * 0.1944% (0.38 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 PRO 93 20.80 +/- 0.56 0.000% * 0.4570% (0.88 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 PRO 93 19.50 +/- 0.86 0.000% * 0.2828% (0.55 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 PRO 93 20.45 +/- 0.80 0.000% * 0.3761% (0.73 0.02 0.02) = 0.000% T HB VAL 41 - HG3 PRO 93 20.07 +/- 0.76 0.000% * 0.3141% (0.61 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 PRO 93 24.55 +/- 1.19 0.000% * 0.2521% (0.49 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 3012 (1.69, 1.81, 24.81 ppm): 8 chemical-shift based assignments, quality = 0.882, support = 3.87, residual support = 117.6: O T HG3 PRO 93 - HG2 PRO 93 1.75 +/- 0.00 99.562% * 97.4131% (0.88 3.87 117.63) = 99.998% kept HB3 MET 92 - HG2 PRO 93 4.65 +/- 0.69 0.436% * 0.4770% (0.84 0.02 0.13) = 0.002% T HD2 LYS+ 111 - HG2 PRO 93 13.09 +/- 1.25 0.001% * 0.5459% (0.96 0.02 0.02) = 0.000% QD LYS+ 106 - HG2 PRO 93 13.36 +/- 0.47 0.001% * 0.1854% (0.32 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 PRO 93 19.70 +/- 1.16 0.000% * 0.3464% (0.61 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 PRO 93 20.40 +/- 1.43 0.000% * 0.3464% (0.61 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 PRO 93 23.59 +/- 0.81 0.000% * 0.5271% (0.92 0.02 0.02) = 0.000% QD LYS+ 99 - HG2 PRO 93 21.62 +/- 0.44 0.000% * 0.1588% (0.28 0.02 0.02) = 0.000% Distance limit 3.04 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 = 0.923, support = 3.87, residual support = 117.6: O HD3 PRO 93 - HG3 PRO 93 2.30 +/- 0.00 99.248% * 97.8079% (0.92 3.87 117.63) = 99.997% kept HB3 CYS 53 - HG3 PRO 93 6.11 +/- 1.17 0.671% * 0.3656% (0.67 0.02 0.02) = 0.003% QB PHE 55 - HG3 PRO 93 7.94 +/- 0.77 0.070% * 0.5454% (1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG3 PRO 93 11.33 +/- 1.15 0.009% * 0.2993% (0.55 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 PRO 93 14.18 +/- 0.56 0.002% * 0.4578% (0.84 0.02 0.02) = 0.000% HD3 PRO 68 - HG3 PRO 93 24.82 +/- 0.89 0.000% * 0.5240% (0.96 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 3014 (3.59, 1.68, 24.81 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 0.02, residual support = 0.02: HA THR 77 - HG3 PRO 93 10.91 +/- 0.96 100.000% *100.0000% (0.84 0.02 0.02) = 100.000% kept Distance limit 3.99 A violated in 20 structures by 6.91 A, eliminated. Peak unassigned. Peak 3017 (6.89, 1.68, 24.81 ppm): 1 chemical-shift based assignment, quality = 0.278, support = 0.02, residual support = 0.02: HN LYS+ 65 - HG3 PRO 93 20.48 +/- 0.93 100.000% *100.0000% (0.28 0.02 0.02) = 100.000% kept Distance limit 4.45 A violated in 20 structures by 16.02 A, eliminated. Peak unassigned. Peak 3018 (8.75, 3.58, 50.24 ppm): 2 chemical-shift based assignments, quality = 0.387, support = 0.02, residual support = 0.02: HN PHE 45 - HD2 PRO 93 8.59 +/- 0.18 64.208% * 41.0960% (0.32 0.02 0.02) = 55.586% kept HN ALA 110 - HD2 PRO 93 9.55 +/- 0.77 35.792% * 58.9040% (0.47 0.02 0.02) = 44.414% kept Distance limit 4.51 A violated in 20 structures by 3.46 A, eliminated. Peak unassigned. Peak 3019 (4.60, 3.58, 50.24 ppm): 5 chemical-shift based assignments, quality = 0.12, support = 0.0198, residual support = 0.0198: HA1 GLY 109 - HD2 PRO 93 7.97 +/- 0.91 48.441% * 9.1220% (0.11 0.02 0.02) = 48.578% kept HA CYS 50 - HD2 PRO 93 8.13 +/- 0.97 43.886% * 7.6575% (0.10 0.02 0.02) = 36.945% kept HA TRP 49 - HD2 PRO 93 10.91 +/- 0.81 7.443% * 16.6214% (0.21 0.02 0.02) = 13.600% kept HA LYS+ 102 - HD2 PRO 93 20.95 +/- 0.53 0.147% * 38.5013% (0.48 0.02 0.02) = 0.624% HA CYS 21 - HD2 PRO 93 23.15 +/- 0.51 0.082% * 28.0978% (0.35 0.02 0.02) = 0.253% Distance limit 4.48 A violated in 20 structures by 2.45 A, eliminated. Peak unassigned. Peak 3020 (1.43, 3.58, 50.24 ppm): 9 chemical-shift based assignments, quality = 0.416, support = 0.0193, residual support = 0.0193: QB ALA 110 - HD2 PRO 93 6.76 +/- 1.05 95.042% * 15.2344% (0.43 0.02 0.02) = 96.733% kept HG LEU 80 - HD2 PRO 93 15.57 +/- 1.55 1.208% * 15.9356% (0.45 0.02 0.02) = 1.286% QB ALA 61 - HD2 PRO 93 14.92 +/- 0.77 1.052% * 17.1767% (0.48 0.02 0.02) = 1.207% HB2 LEU 80 - HD2 PRO 93 13.87 +/- 0.96 2.208% * 3.4163% (0.10 0.02 0.02) = 0.504% HG LEU 73 - HD2 PRO 93 20.28 +/- 1.70 0.185% * 5.6044% (0.16 0.02 0.02) = 0.069% HB3 LEU 67 - HD2 PRO 93 24.10 +/- 0.75 0.060% * 15.2344% (0.43 0.02 0.02) = 0.061% HG12 ILE 19 - HD2 PRO 93 23.39 +/- 0.94 0.067% * 13.5117% (0.38 0.02 0.02) = 0.060% QG LYS+ 66 - HD2 PRO 93 22.74 +/- 1.22 0.082% * 10.4704% (0.30 0.02 0.02) = 0.058% HG2 LYS+ 102 - HD2 PRO 93 22.69 +/- 1.39 0.097% * 3.4163% (0.10 0.02 0.02) = 0.022% Distance limit 4.05 A violated in 20 structures by 2.70 A, eliminated. Peak unassigned. Peak 3021 (1.42, 3.34, 50.24 ppm): 18 chemical-shift based assignments, quality = 0.0264, support = 3.27, residual support = 22.4: HB3 LEU 67 - HD3 PRO 68 3.32 +/- 0.12 98.986% * 47.8061% (0.03 3.28 22.46) = 99.884% kept QB ALA 110 - HD3 PRO 93 7.64 +/- 0.85 0.797% * 6.2686% (0.57 0.02 0.02) = 0.106% HB2 LEU 80 - HD3 PRO 93 13.27 +/- 0.91 0.028% * 7.6183% (0.69 0.02 0.02) = 0.004% HG LEU 80 - HD3 PRO 93 14.91 +/- 1.51 0.015% * 5.7578% (0.52 0.02 0.02) = 0.002% QB ALA 61 - HD3 PRO 93 14.78 +/- 0.65 0.014% * 3.2399% (0.29 0.02 0.02) = 0.001% QB ALA 61 - HD3 PRO 68 11.01 +/- 0.36 0.077% * 0.5531% (0.05 0.02 0.02) = 0.001% HD3 LYS+ 121 - HD3 PRO 68 13.00 +/- 0.66 0.029% * 0.9829% (0.09 0.02 0.02) = 0.001% HB3 LYS+ 74 - HD3 PRO 93 17.59 +/- 0.70 0.005% * 5.2359% (0.47 0.02 0.02) = 0.001% HG12 ILE 19 - HD3 PRO 68 14.75 +/- 0.67 0.013% * 1.2309% (0.11 0.02 0.02) = 0.000% QB LEU 98 - HD3 PRO 93 17.54 +/- 0.28 0.005% * 2.0351% (0.18 0.02 0.02) = 0.000% HG12 ILE 19 - HD3 PRO 93 22.93 +/- 0.84 0.001% * 7.2106% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD3 PRO 68 16.51 +/- 1.03 0.007% * 0.8938% (0.08 0.02 0.02) = 0.000% QB LEU 98 - HD3 PRO 68 14.30 +/- 0.44 0.016% * 0.3474% (0.03 0.02 0.02) = 0.000% HD3 LYS+ 121 - HD3 PRO 93 23.80 +/- 0.59 0.001% * 5.7578% (0.52 0.02 0.02) = 0.000% QB ALA 110 - HD3 PRO 68 18.77 +/- 0.45 0.003% * 1.0701% (0.10 0.02 0.02) = 0.000% HG LEU 80 - HD3 PRO 68 20.85 +/- 1.09 0.002% * 0.9829% (0.09 0.02 0.02) = 0.000% HB2 LEU 80 - HD3 PRO 68 21.81 +/- 0.78 0.001% * 1.3005% (0.12 0.02 0.02) = 0.000% HB3 LEU 67 - HD3 PRO 93 24.43 +/- 0.70 0.001% * 1.7084% (0.15 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 3022 (0.65, 3.95, 72.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3023 (0.10, 3.95, 72.97 ppm): 2 chemical-shift based assignments, quality = 0.557, support = 0.75, residual support = 1.5: QD1 ILE 89 - HB THR 94 3.39 +/- 0.19 99.540% * 98.6472% (0.56 0.75 1.50) = 99.994% kept QG2 VAL 83 - HB THR 94 8.45 +/- 0.61 0.460% * 1.3528% (0.29 0.02 0.02) = 0.006% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 3024 (3.06, 3.95, 72.97 ppm): 3 chemical-shift based assignments, quality = 0.616, support = 2.96, residual support = 24.0: T HB2 PHE 45 - HB THR 94 3.44 +/- 0.30 99.962% * 99.1063% (0.62 2.96 23.96) = 100.000% kept QE LYS+ 111 - HB THR 94 13.71 +/- 1.02 0.034% * 0.7225% (0.66 0.02 0.02) = 0.000% HB2 CYS 21 - HB THR 94 18.25 +/- 0.74 0.005% * 0.1712% (0.16 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.01 A, kept. Peak 3025 (5.59, 3.95, 72.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3026 (8.03, 3.95, 72.97 ppm): 2 chemical-shift based assignments, quality = 0.664, support = 2.18, residual support = 17.0: O HN THR 94 - HB THR 94 2.67 +/- 0.18 99.992% * 99.5539% (0.66 2.18 17.02) = 100.000% kept HN GLU- 79 - HB THR 94 13.23 +/- 0.63 0.008% * 0.4461% (0.32 0.02 0.02) = 0.000% Distance limit 3.86 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 = 0.611, support = 0.0199, residual support = 23.8: HN PHE 45 - HB THR 94 4.90 +/- 0.17 98.881% * 60.3483% (0.62 0.02 23.96) = 99.262% kept HN ALA 110 - HB THR 94 10.50 +/- 0.60 1.119% * 39.6517% (0.40 0.02 0.02) = 0.738% Distance limit 4.48 A violated in 14 structures by 0.42 A, eliminated. Peak unassigned. Peak 3028 (5.61, 1.19, 21.81 ppm): 1 chemical-shift based assignment, quality = 0.135, support = 0.02, residual support = 0.02: HA LYS+ 106 - QG2 THR 94 4.74 +/- 0.30 100.000% *100.0000% (0.14 0.02 0.02) = 100.000% kept Distance limit 3.70 A violated in 20 structures by 1.03 A, eliminated. Peak unassigned. Peak 3030 (9.88, 1.19, 21.81 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 4.18, residual support = 14.7: HN PHE 95 - QG2 THR 94 2.05 +/- 0.26 100.000% *100.0000% (0.92 4.18 14.69) = 100.000% kept Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 3031 (4.33, 5.96, 55.53 ppm): 3 chemical-shift based assignments, quality = 0.594, support = 0.0199, residual support = 0.0199: HA TRP 87 - HA PHE 95 11.49 +/- 0.28 62.876% * 39.6417% (0.55 0.02 0.02) = 58.555% kept HA LEU 104 - HA PHE 95 12.61 +/- 0.30 36.212% * 48.4185% (0.67 0.02 0.02) = 41.190% kept HA GLU- 14 - HA PHE 95 23.51 +/- 1.24 0.912% * 11.9398% (0.16 0.02 0.02) = 0.256% Distance limit 3.74 A violated in 20 structures by 6.90 A, eliminated. Peak unassigned. Peak 3032 (7.03, 5.96, 55.53 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 3.44, residual support = 70.5: T QD PHE 95 - HA PHE 95 2.42 +/- 0.37 100.000% *100.0000% (0.73 3.44 70.52) = 100.000% kept Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 3033 (9.33, 5.96, 55.53 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 3.45, residual support = 6.89: O HN MET 96 - HA PHE 95 2.19 +/- 0.00 100.000% *100.0000% (0.61 3.45 6.89) = 100.000% kept Distance limit 3.03 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 = 0.236, support = 4.34, residual support = 70.5: O HN PHE 95 - HA PHE 95 2.93 +/- 0.00 100.000% *100.0000% (0.24 4.34 70.52) = 100.000% kept Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 3035 (7.03, 3.20, 40.96 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 3.0, residual support = 70.5: O T QD PHE 95 - HB2 PHE 95 2.54 +/- 0.17 100.000% *100.0000% (0.73 3.00 70.52) = 100.000% kept Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 3036 (7.03, 2.54, 40.96 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 3.0, residual support = 70.5: O T QD PHE 95 - HB3 PHE 95 2.50 +/- 0.17 100.000% *100.0000% (0.73 3.00 70.52) = 100.000% kept Distance limit 3.47 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 = 0.236, support = 3.87, residual support = 70.5: O HN PHE 95 - HB3 PHE 95 2.84 +/- 0.58 100.000% *100.0000% (0.24 3.87 70.52) = 100.000% kept Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 3038 (9.89, 3.20, 40.96 ppm): 1 chemical-shift based assignment, quality = 0.236, support = 3.87, residual support = 70.5: O HN PHE 95 - HB2 PHE 95 3.33 +/- 0.44 100.000% *100.0000% (0.24 3.87 70.52) = 100.000% kept Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 3039 (1.14, 2.54, 40.96 ppm): 3 chemical-shift based assignments, quality = 0.667, support = 0.987, residual support = 29.6: QG2 VAL 107 - HB3 PHE 95 3.67 +/- 0.35 99.910% * 94.9834% (0.67 0.99 29.62) = 99.998% kept HG2 LYS+ 121 - HB3 PHE 95 13.54 +/- 0.38 0.043% * 2.7583% (0.96 0.02 0.02) = 0.001% QB ALA 20 - HB3 PHE 95 14.26 +/- 0.99 0.047% * 2.2583% (0.78 0.02 0.02) = 0.001% Distance limit 4.17 A violated in 0 structures by 0.02 A, kept. Peak 3040 (0.60, 2.54, 40.96 ppm): 6 chemical-shift based assignments, quality = 0.783, support = 0.987, residual support = 10.3: QD2 LEU 115 - HB3 PHE 95 2.61 +/- 0.45 99.742% * 93.0666% (0.78 0.99 10.28) = 99.997% kept QD1 LEU 63 - HB3 PHE 95 7.96 +/- 0.87 0.190% * 0.6698% (0.28 0.02 0.02) = 0.001% QD1 LEU 104 - HB3 PHE 95 11.77 +/- 0.57 0.025% * 2.4090% (1.00 0.02 0.02) = 0.001% QD2 LEU 80 - HB3 PHE 95 12.20 +/- 0.60 0.014% * 2.0122% (0.84 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 PHE 95 12.07 +/- 0.93 0.016% * 1.1726% (0.49 0.02 0.02) = 0.000% QD1 LEU 73 - HB3 PHE 95 12.36 +/- 0.85 0.013% * 0.6698% (0.28 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 3041 (0.38, 2.54, 40.96 ppm): 3 chemical-shift based assignments, quality = 0.377, support = 0.0197, residual support = 0.0197: QG1 VAL 42 - HB3 PHE 95 5.67 +/- 0.96 93.893% * 32.4346% (0.38 0.02 0.02) = 93.405% kept QB ALA 47 - HB3 PHE 95 10.51 +/- 0.40 3.378% * 47.1921% (0.55 0.02 0.02) = 4.889% kept QB ALA 64 - HB3 PHE 95 10.43 +/- 0.81 2.730% * 20.3733% (0.24 0.02 0.02) = 1.706% Distance limit 3.96 A violated in 18 structures by 1.68 A, eliminated. Peak unassigned. Peak 3042 (1.13, 3.20, 40.96 ppm): 4 chemical-shift based assignments, quality = 0.754, support = 0.0193, residual support = 0.0193: HG13 ILE 119 - HB2 PHE 95 6.94 +/- 1.03 94.871% * 29.8496% (0.78 0.02 0.02) = 96.294% kept QB ALA 20 - HB2 PHE 95 13.79 +/- 0.59 1.963% * 31.8543% (0.84 0.02 0.02) = 2.126% HG2 LYS+ 121 - HB2 PHE 95 13.40 +/- 0.36 2.412% * 10.6034% (0.28 0.02 0.02) = 0.870% HB3 LEU 31 - HB2 PHE 95 16.19 +/- 0.68 0.754% * 27.6928% (0.73 0.02 0.02) = 0.710% Distance limit 4.12 A violated in 20 structures by 2.82 A, eliminated. Peak unassigned. Peak 3043 (2.40, 3.20, 40.96 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 2.96, residual support = 29.6: T HB VAL 107 - HB2 PHE 95 2.80 +/- 0.63 99.994% * 98.5580% (0.61 2.96 29.62) = 100.000% kept QG GLU- 79 - HB2 PHE 95 16.64 +/- 0.74 0.004% * 0.4721% (0.43 0.02 0.02) = 0.000% QG GLN 32 - HB2 PHE 95 19.91 +/- 0.98 0.002% * 0.9699% (0.88 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.02 A, kept. Peak 3044 (0.10, 1.19, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 0.75, residual support = 1.5: QD1 ILE 89 - QG2 THR 94 2.86 +/- 0.46 99.348% * 98.6472% (0.84 0.75 1.50) = 99.991% kept QG2 VAL 83 - QG2 THR 94 6.90 +/- 0.48 0.652% * 1.3528% (0.43 0.02 0.02) = 0.009% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 3045 (5.63, 5.31, 54.03 ppm): 1 chemical-shift based assignment, quality = 0.937, support = 1.11, residual support = 2.22: T HA LYS+ 106 - HA MET 96 2.55 +/- 0.25 100.000% *100.0000% (0.94 1.11 2.22) = 100.000% kept Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 3046 (8.40, 5.31, 54.03 ppm): 2 chemical-shift based assignments, quality = 0.748, support = 5.41, residual support = 31.1: O HN PHE 97 - HA MET 96 2.30 +/- 0.05 99.991% * 99.6318% (0.75 5.41 31.07) = 100.000% kept HN LEU 115 - HA MET 96 10.98 +/- 0.47 0.009% * 0.3682% (0.75 0.02 0.02) = 0.000% Distance limit 3.00 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 = 0.359, support = 3.76, residual support = 107.8: O HN MET 96 - HA MET 96 2.92 +/- 0.00 100.000% *100.0000% (0.36 3.76 107.82) = 100.000% kept Distance limit 3.97 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 = 0.198, support = 1.98, residual support = 7.91: QE PHE 45 - HB2 MET 96 3.81 +/- 0.12 99.769% * 95.2632% (0.20 1.98 7.92) = 99.994% kept QD PHE 72 - HB2 MET 96 11.32 +/- 0.24 0.149% * 2.0856% (0.43 0.02 0.02) = 0.003% T HZ PHE 72 - HB2 MET 96 12.50 +/- 0.27 0.082% * 2.6513% (0.55 0.02 0.02) = 0.002% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 3049 (8.39, 2.21, 36.87 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 5.41, residual support = 31.1: HN PHE 97 - HB2 MET 96 3.16 +/- 0.17 99.984% * 99.5450% (0.84 5.41 31.07) = 100.000% kept HN LEU 115 - HB2 MET 96 13.59 +/- 0.43 0.016% * 0.3679% (0.84 0.02 0.02) = 0.000% HN ALA 12 - HB2 MET 96 30.19 +/- 2.51 0.000% * 0.0872% (0.20 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 3050 (9.31, 2.21, 36.87 ppm): 1 chemical-shift based assignment, quality = 0.375, support = 3.64, residual support = 107.8: O HN MET 96 - HB2 MET 96 3.46 +/- 0.05 100.000% *100.0000% (0.38 3.64 107.82) = 100.000% kept Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 3051 (6.72, 1.93, 36.87 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 0.02, residual support = 0.02: HZ PHE 72 - HB3 MET 96 12.83 +/- 0.31 100.000% *100.0000% (0.98 0.02 0.02) = 100.000% kept Distance limit 3.88 A violated in 20 structures by 8.94 A, eliminated. Peak unassigned. Peak 3052 (9.31, 1.93, 36.87 ppm): 1 chemical-shift based assignment, quality = 0.375, support = 3.33, residual support = 107.8: O HN MET 96 - HB3 MET 96 2.34 +/- 0.04 100.000% *100.0000% (0.38 3.33 107.82) = 100.000% kept Distance limit 3.88 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 = 0.487, support = 2.0, residual support = 14.9: QG1 VAL 43 - HB2 MET 96 2.77 +/- 0.31 99.071% * 93.3476% (0.49 2.00 14.91) = 99.990% kept QD2 LEU 104 - HB2 MET 96 6.83 +/- 0.34 0.585% * 1.1632% (0.61 0.02 0.02) = 0.007% QG1 VAL 41 - HB2 MET 96 7.59 +/- 0.26 0.287% * 0.4521% (0.24 0.02 0.02) = 0.001% QG2 THR 46 - HB2 MET 96 10.36 +/- 0.54 0.042% * 1.8334% (0.96 0.02 0.02) = 0.001% QG2 VAL 18 - HB2 MET 96 12.76 +/- 0.66 0.013% * 1.6019% (0.84 0.02 0.02) = 0.000% QD1 ILE 19 - HB2 MET 96 16.77 +/- 0.78 0.002% * 1.6019% (0.84 0.02 0.02) = 0.000% Distance limit 4.20 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 = 0.572, support = 0.02, residual support = 1.45: QD1 ILE 89 - HB2 MET 96 4.48 +/- 0.16 78.306% * 20.4542% (0.43 0.02 2.22) = 64.990% kept QG2 VAL 83 - HB2 MET 96 5.75 +/- 0.35 19.017% * 39.7729% (0.84 0.02 0.02) = 30.691% kept QD2 LEU 31 - HB2 MET 96 7.92 +/- 0.36 2.677% * 39.7729% (0.84 0.02 0.02) = 4.319% kept Distance limit 4.15 A violated in 0 structures by 0.16 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3055 (0.10, 1.93, 36.87 ppm): 2 chemical-shift based assignments, quality = 0.429, support = 0.749, residual support = 2.22: T QD1 ILE 89 - HB3 MET 96 3.54 +/- 0.11 92.012% * 99.1668% (0.43 0.75 2.22) = 99.927% kept QG2 VAL 83 - HB3 MET 96 5.47 +/- 0.41 7.988% * 0.8332% (0.14 0.02 0.02) = 0.073% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 3056 (8.39, 2.61, 32.67 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 4.94, residual support = 31.1: HN PHE 97 - HG2 MET 96 4.13 +/- 0.12 99.927% * 99.5021% (0.84 4.94 31.07) = 100.000% kept HN LEU 115 - HG2 MET 96 13.84 +/- 0.61 0.073% * 0.4025% (0.84 0.02 0.02) = 0.000% HN ALA 12 - HG2 MET 96 32.40 +/- 2.52 0.001% * 0.0954% (0.20 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 3057 (8.40, 2.47, 32.67 ppm): 2 chemical-shift based assignments, quality = 0.254, support = 4.94, residual support = 31.1: HN PHE 97 - HG3 MET 96 3.82 +/- 0.27 99.891% * 99.5971% (0.25 4.94 31.07) = 100.000% kept HN LEU 115 - HG3 MET 96 12.21 +/- 0.63 0.109% * 0.4029% (0.25 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.01 A, kept. Peak 3058 (1.19, 2.61, 32.67 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 1.32, residual support = 4.14: QG2 THR 94 - HG2 MET 96 4.09 +/- 0.09 99.952% * 96.5896% (0.98 1.32 4.14) = 99.999% kept HD2 LYS+ 112 - HG2 MET 96 16.97 +/- 0.51 0.020% * 1.0821% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 112 - HG2 MET 96 17.92 +/- 0.46 0.014% * 1.4246% (0.96 0.02 0.02) = 0.000% HB3 LEU 71 - HG2 MET 96 18.14 +/- 0.56 0.014% * 0.9038% (0.61 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.06 A, kept. Peak 3059 (0.98, 2.61, 32.67 ppm): 6 chemical-shift based assignments, quality = 0.5, support = 1.22, residual support = 2.48: QD1 ILE 103 - HG2 MET 96 2.20 +/- 0.34 95.836% * 6.4087% (0.20 0.72 2.48) = 62.097% kept QG2 ILE 103 - HG2 MET 96 4.05 +/- 0.71 4.128% * 90.8040% (1.00 2.04 2.48) = 37.900% kept QD2 LEU 40 - HG2 MET 96 8.95 +/- 0.31 0.032% * 0.7908% (0.88 0.02 0.02) = 0.003% QD1 LEU 67 - HG2 MET 96 15.29 +/- 1.33 0.001% * 0.8272% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG2 MET 96 16.71 +/- 0.59 0.001% * 0.8784% (0.98 0.02 0.02) = 0.000% QD2 LEU 71 - HG2 MET 96 16.11 +/- 1.27 0.001% * 0.2909% (0.32 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 3060 (1.37, 2.47, 32.67 ppm): 10 chemical-shift based assignments, quality = 0.315, support = 0.0195, residual support = 2.16: HG3 LYS+ 106 - HG3 MET 96 4.70 +/- 0.53 93.605% * 14.8699% (0.32 0.02 2.22) = 97.407% kept QB ALA 84 - HG3 MET 96 8.56 +/- 0.66 4.124% * 3.5231% (0.08 0.02 0.02) = 1.017% HB VAL 42 - HG3 MET 96 10.64 +/- 0.20 0.782% * 11.6971% (0.25 0.02 0.02) = 0.640% HG3 LYS+ 102 - HG3 MET 96 11.80 +/- 0.93 0.515% * 13.7954% (0.30 0.02 0.02) = 0.497% HB3 PRO 93 - HG3 MET 96 10.92 +/- 0.38 0.724% * 4.1551% (0.09 0.02 0.02) = 0.211% HB3 LEU 73 - HG3 MET 96 14.29 +/- 1.17 0.157% * 13.1884% (0.29 0.02 0.02) = 0.145% HB2 LYS+ 112 - HG3 MET 96 16.40 +/- 0.50 0.059% * 14.6485% (0.32 0.02 0.02) = 0.060% HG3 LYS+ 33 - HG3 MET 96 19.90 +/- 0.41 0.019% * 9.9676% (0.22 0.02 0.02) = 0.013% HG3 LYS+ 65 - HG3 MET 96 21.33 +/- 0.75 0.012% * 11.6971% (0.25 0.02 0.02) = 0.010% QB ALA 12 - HG3 MET 96 26.22 +/- 2.13 0.004% * 2.4580% (0.05 0.02 0.02) = 0.001% Distance limit 4.13 A violated in 14 structures by 0.58 A, eliminated. Peak unassigned. Peak 3061 (1.19, 2.47, 32.67 ppm): 4 chemical-shift based assignments, quality = 0.318, support = 1.32, residual support = 4.14: QG2 THR 94 - HG3 MET 96 3.18 +/- 0.33 99.982% * 96.5896% (0.32 1.32 4.14) = 100.000% kept T HD2 LYS+ 112 - HG3 MET 96 15.52 +/- 0.59 0.008% * 1.0821% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 112 - HG3 MET 96 16.34 +/- 0.50 0.006% * 1.4246% (0.31 0.02 0.02) = 0.000% HB3 LEU 71 - HG3 MET 96 18.34 +/- 0.57 0.004% * 0.9038% (0.20 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 3062 (0.98, 2.47, 32.67 ppm): 6 chemical-shift based assignments, quality = 0.214, support = 1.26, residual support = 2.48: QG2 ILE 103 - HG3 MET 96 4.60 +/- 0.62 19.149% * 81.8823% (0.32 1.33 2.48) = 57.728% kept QD1 ILE 103 - HG3 MET 96 3.53 +/- 0.28 80.474% * 14.2625% (0.06 1.16 2.48) = 42.257% kept QD2 LEU 40 - HG3 MET 96 8.97 +/- 0.33 0.339% * 1.0938% (0.29 0.02 0.02) = 0.014% QD1 LEU 67 - HG3 MET 96 14.93 +/- 1.41 0.018% * 1.1441% (0.30 0.02 0.02) = 0.001% HG3 LYS+ 74 - HG3 MET 96 16.37 +/- 0.50 0.009% * 1.2149% (0.32 0.02 0.02) = 0.000% QD2 LEU 71 - HG3 MET 96 16.19 +/- 1.19 0.011% * 0.4024% (0.11 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 3063 (9.70, 5.36, 56.63 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 2.97, residual support = 9.35: O HN LEU 98 - HA PHE 97 2.23 +/- 0.02 100.000% *100.0000% (0.61 2.97 9.35) = 100.000% kept Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 3064 (8.40, 5.36, 56.63 ppm): 2 chemical-shift based assignments, quality = 0.783, support = 4.35, residual support = 55.1: O HN PHE 97 - HA PHE 97 2.93 +/- 0.01 99.985% * 99.5427% (0.78 4.35 55.15) = 100.000% kept HN LEU 115 - HA PHE 97 12.67 +/- 0.27 0.015% * 0.4573% (0.78 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 3065 (7.15, 2.99, 40.60 ppm): 1 chemical-shift based assignment, quality = 0.164, support = 2.44, residual support = 55.1: O T QD PHE 97 - HB2 PHE 97 2.53 +/- 0.13 100.000% *100.0000% (0.16 2.44 55.15) = 100.000% kept Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 3066 (7.80, 2.99, 40.60 ppm): 1 chemical-shift based assignment, quality = 0.882, support = 7.79, residual support = 60.4: HN ASP- 105 - HB2 PHE 97 2.46 +/- 0.37 100.000% *100.0000% (0.88 7.79 60.38) = 100.000% kept Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 3067 (8.40, 2.99, 40.60 ppm): 2 chemical-shift based assignments, quality = 0.783, support = 4.46, residual support = 55.1: O HN PHE 97 - HB2 PHE 97 2.74 +/- 0.39 99.980% * 99.5536% (0.78 4.46 55.15) = 100.000% kept HN LEU 115 - HB2 PHE 97 11.61 +/- 0.44 0.020% * 0.4464% (0.78 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 3068 (1.86, 2.99, 40.60 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 3.68, residual support = 60.4: T HB3 ASP- 105 - HB2 PHE 97 2.76 +/- 0.44 97.187% * 96.8184% (0.98 3.68 60.38) = 99.989% kept T QB LYS+ 106 - HB2 PHE 97 5.64 +/- 0.62 2.369% * 0.3255% (0.61 0.02 11.78) = 0.008% HB ILE 103 - HB2 PHE 97 7.21 +/- 0.34 0.426% * 0.5366% (1.00 0.02 0.95) = 0.002% HG3 PRO 68 - HB2 PHE 97 13.37 +/- 1.03 0.010% * 0.5340% (1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 PHE 97 15.09 +/- 0.64 0.005% * 0.4736% (0.88 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 PHE 97 17.61 +/- 0.35 0.002% * 0.3579% (0.67 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 PHE 97 19.07 +/- 0.53 0.001% * 0.4200% (0.78 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 PHE 97 21.49 +/- 0.56 0.001% * 0.5340% (1.00 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 3069 (1.01, 2.99, 40.60 ppm): 2 chemical-shift based assignments, quality = 0.358, support = 0.02, residual support = 1.25: QD1 ILE 119 - HB2 PHE 97 6.10 +/- 0.60 97.721% * 26.8941% (0.32 0.02 1.33) = 94.038% kept HB VAL 75 - HB2 PHE 97 11.72 +/- 0.57 2.279% * 73.1059% (0.88 0.02 0.02) = 5.962% kept Distance limit 3.84 A violated in 20 structures by 2.24 A, eliminated. Peak unassigned. Peak 3070 (1.01, 2.36, 40.60 ppm): 2 chemical-shift based assignments, quality = 0.31, support = 0.02, residual support = 1.27: QD1 ILE 119 - HB3 PHE 97 5.63 +/- 0.77 98.203% * 26.8941% (0.29 0.02 1.33) = 95.263% kept HB VAL 75 - HB3 PHE 97 11.31 +/- 0.75 1.797% * 73.1059% (0.78 0.02 0.02) = 4.737% kept Distance limit 3.65 A violated in 20 structures by 1.96 A, eliminated. Peak unassigned. Peak 3071 (7.13, 2.36, 40.60 ppm): 2 chemical-shift based assignments, quality = 0.737, support = 2.74, residual support = 55.1: O T QD PHE 97 - HB3 PHE 97 2.34 +/- 0.11 99.989% * 99.3686% (0.74 2.74 55.15) = 100.000% kept HZ3 TRP 87 - HB3 PHE 97 10.86 +/- 0.41 0.011% * 0.6314% (0.64 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 3072 (7.82, 2.36, 40.60 ppm): 2 chemical-shift based assignments, quality = 0.175, support = 4.43, residual support = 60.4: HN ASP- 105 - HB3 PHE 97 3.41 +/- 0.45 99.985% * 98.3694% (0.17 4.43 60.38) = 100.000% kept HN ALA 88 - HB3 PHE 97 15.29 +/- 0.41 0.015% * 1.6306% (0.64 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 3073 (8.40, 2.36, 40.60 ppm): 2 chemical-shift based assignments, quality = 0.691, support = 4.8, residual support = 55.1: O HN PHE 97 - HB3 PHE 97 3.39 +/- 0.58 99.929% * 99.5855% (0.69 4.80 55.15) = 100.000% kept HN LEU 115 - HB3 PHE 97 11.82 +/- 0.43 0.071% * 0.4145% (0.69 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 3074 (1.87, 2.36, 40.60 ppm): 11 chemical-shift based assignments, quality = 0.482, support = 2.0, residual support = 60.3: HB3 ASP- 105 - HB3 PHE 97 3.41 +/- 0.76 96.203% * 89.8322% (0.48 2.00 60.38) = 99.942% kept QB LYS+ 106 - HB3 PHE 97 6.49 +/- 0.70 2.648% * 1.5727% (0.84 0.02 11.78) = 0.048% HB ILE 103 - HB3 PHE 97 7.90 +/- 0.40 0.933% * 0.7066% (0.38 0.02 0.95) = 0.008% HG3 PRO 68 - HB3 PHE 97 12.59 +/- 0.88 0.068% * 0.6174% (0.33 0.02 0.02) = 0.000% QB LYS+ 33 - HB3 PHE 97 14.40 +/- 0.53 0.029% * 1.1946% (0.64 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB3 PHE 97 13.57 +/- 0.52 0.040% * 0.8007% (0.43 0.02 0.02) = 0.000% HB ILE 56 - HB3 PHE 97 15.64 +/- 0.49 0.016% * 1.1946% (0.64 0.02 0.02) = 0.000% HB3 GLN 30 - HB3 PHE 97 13.71 +/- 1.11 0.047% * 0.3878% (0.21 0.02 0.02) = 0.000% QB LYS+ 81 - HB3 PHE 97 17.56 +/- 0.36 0.008% * 1.5186% (0.81 0.02 0.02) = 0.000% HB3 GLN 90 - HB3 PHE 97 19.42 +/- 0.41 0.004% * 1.3741% (0.74 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB3 PHE 97 21.32 +/- 0.51 0.003% * 0.8007% (0.43 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 3075 (1.80, 5.51, 53.84 ppm): 6 chemical-shift based assignments, quality = 0.948, support = 0.0198, residual support = 0.0198: QB LYS+ 102 - HA LEU 98 5.37 +/- 0.37 99.043% * 22.6503% (0.96 0.02 0.02) = 99.134% kept HB2 LEU 71 - HA LEU 98 12.55 +/- 0.74 0.680% * 23.5747% (1.00 0.02 0.02) = 0.708% QB LYS+ 65 - HA LEU 98 18.09 +/- 0.24 0.072% * 23.6929% (1.00 0.02 0.02) = 0.075% HG2 PRO 93 - HA LEU 98 19.04 +/- 0.28 0.053% * 15.8026% (0.67 0.02 0.02) = 0.037% QB LYS+ 66 - HA LEU 98 16.72 +/- 0.37 0.115% * 6.5875% (0.28 0.02 0.02) = 0.034% HB3 GLN 17 - HA LEU 98 20.21 +/- 0.58 0.037% * 7.6920% (0.32 0.02 0.02) = 0.013% Distance limit 4.15 A violated in 20 structures by 1.23 A, eliminated. Peak unassigned. Peak 3076 (4.29, 5.51, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.487, support = 0.75, residual support = 6.16: HA ILE 103 - HA LEU 98 2.37 +/- 0.34 99.975% * 80.7190% (0.49 0.75 6.16) = 99.999% kept HA ASP- 44 - HA LEU 98 10.77 +/- 0.15 0.016% * 3.4613% (0.78 0.02 0.02) = 0.001% HA ASP- 86 - HA LEU 98 12.45 +/- 0.49 0.006% * 2.1525% (0.49 0.02 0.02) = 0.000% HA SER 85 - HA LEU 98 15.26 +/- 0.45 0.002% * 2.9495% (0.67 0.02 0.02) = 0.000% HB THR 77 - HA LEU 98 17.40 +/- 0.69 0.001% * 2.9495% (0.67 0.02 0.02) = 0.000% HA GLU- 14 - HA LEU 98 23.82 +/- 0.87 0.000% * 1.6597% (0.38 0.02 0.02) = 0.000% HA MET 11 - HA LEU 98 30.09 +/- 3.17 0.000% * 3.6937% (0.84 0.02 0.02) = 0.000% HA ALA 12 - HA LEU 98 28.86 +/- 1.86 0.000% * 2.4148% (0.55 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 3077 (7.80, 5.51, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.882, support = 3.56, residual support = 5.55: HN ASP- 105 - HA LEU 98 4.17 +/- 0.16 100.000% *100.0000% (0.88 3.56 5.55) = 100.000% kept Distance limit 4.18 A violated in 0 structures by 0.06 A, kept. Peak 3078 (8.34, 5.51, 53.84 ppm): 3 chemical-shift based assignments, quality = 0.606, support = 3.39, residual support = 9.81: O HN LYS+ 99 - HA LEU 98 2.37 +/- 0.06 95.344% * 99.2612% (0.61 3.39 9.82) = 99.977% kept HE1 HIS 122 - HA LEU 98 4.27 +/- 0.74 4.656% * 0.4702% (0.49 0.02 0.02) = 0.023% HN GLU- 14 - HA LEU 98 24.80 +/- 0.95 0.000% * 0.2686% (0.28 0.02 0.02) = 0.000% Distance limit 2.99 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 = 0.835, support = 2.13, residual support = 5.02: HN LEU 104 - HA LEU 98 2.46 +/- 0.31 99.996% * 99.6369% (0.84 2.13 5.02) = 100.000% kept HN PHE 72 - HA LEU 98 13.68 +/- 0.22 0.004% * 0.3631% (0.32 0.02 0.02) = 0.000% Distance limit 3.62 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 = 0.956, support = 4.09, residual support = 61.2: O HN LEU 98 - HA LEU 98 2.93 +/- 0.01 100.000% *100.0000% (0.96 4.09 61.21) = 100.000% kept Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 3081 (1.84, 1.41, 47.50 ppm): 9 chemical-shift based assignments, quality = 0.228, support = 2.55, residual support = 10.2: HG12 ILE 103 - QB LEU 98 3.70 +/- 0.66 39.795% * 47.5362% (0.27 2.70 6.16) = 57.042% kept HB VAL 41 - QB LEU 98 3.43 +/- 1.32 52.047% * 23.4236% (0.14 2.53 17.15) = 36.762% kept HB ILE 103 - QB LEU 98 4.68 +/- 0.55 7.816% * 26.2758% (0.31 1.31 6.16) = 6.193% kept HB3 ASP- 105 - QB LEU 98 7.56 +/- 0.27 0.272% * 0.3042% (0.24 0.02 5.55) = 0.002% T QB LYS+ 33 - QB LEU 98 9.83 +/- 0.27 0.055% * 0.1854% (0.14 0.02 0.02) = 0.000% HG LEU 123 - QB LEU 98 13.76 +/- 0.62 0.009% * 0.7335% (0.57 0.02 0.02) = 0.000% HG3 PRO 68 - QB LEU 98 14.61 +/- 0.63 0.005% * 0.4561% (0.35 0.02 0.02) = 0.000% HB3 PRO 52 - QB LEU 98 21.74 +/- 0.82 0.001% * 0.7335% (0.57 0.02 0.02) = 0.000% HG2 ARG+ 54 - QB LEU 98 22.32 +/- 0.59 0.000% * 0.3517% (0.27 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 3 structures by 0.06 A, kept. Peak 3082 (8.35, 1.41, 47.50 ppm): 1 chemical-shift based assignment, quality = 0.484, support = 0.02, residual support = 0.02: HN ASN 35 - QB LEU 98 7.91 +/- 0.35 100.000% *100.0000% (0.48 0.02 0.02) = 100.000% kept Distance limit 3.69 A violated in 20 structures by 4.21 A, eliminated. Peak unassigned. Peak 3083 (9.02, 1.41, 47.50 ppm): 1 chemical-shift based assignment, quality = 0.694, support = 2.26, residual support = 17.2: HN VAL 41 - QB LEU 98 4.12 +/- 0.17 100.000% *100.0000% (0.69 2.26 17.15) = 100.000% kept Distance limit 4.25 A violated in 0 structures by 0.01 A, kept. Peak 3084 (9.69, 1.41, 47.50 ppm): 1 chemical-shift based assignment, quality = 0.694, support = 3.91, residual support = 61.2: O HN LEU 98 - QB LEU 98 2.99 +/- 0.18 100.000% *100.0000% (0.69 3.91 61.21) = 100.000% kept Distance limit 3.53 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 = 0.43, support = 4.04, residual support = 61.2: O HA LEU 98 - HG LEU 98 3.39 +/- 0.48 100.000% *100.0000% (0.43 4.04 61.21) = 100.000% kept Distance limit 4.27 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 = 0.956, support = 2.6, residual support = 61.2: HN LEU 98 - HG LEU 98 2.89 +/- 0.82 100.000% *100.0000% (0.96 2.60 61.21) = 100.000% kept Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 3087 (4.31, 0.71, 25.69 ppm): 5 chemical-shift based assignments, quality = 0.675, support = 0.02, residual support = 3.57: HA LEU 104 - QD1 LEU 98 6.17 +/- 0.34 81.575% * 14.8359% (0.55 0.02 5.02) = 70.871% kept HA ASP- 86 - QD1 LEU 98 7.99 +/- 0.47 18.283% * 27.0327% (1.00 0.02 0.02) = 28.943% kept HA GLU- 14 - QD1 LEU 98 20.16 +/- 1.25 0.083% * 27.0327% (1.00 0.02 0.02) = 0.132% HA ALA 12 - QD1 LEU 98 24.26 +/- 1.97 0.030% * 26.6302% (0.98 0.02 0.02) = 0.047% HA MET 11 - QD1 LEU 98 25.24 +/- 2.99 0.029% * 4.4685% (0.16 0.02 0.02) = 0.008% Distance limit 3.34 A violated in 20 structures by 2.63 A, eliminated. Peak unassigned. Peak 3088 (7.20, 0.71, 25.69 ppm): 3 chemical-shift based assignments, quality = 0.626, support = 0.02, residual support = 0.02: HD1 TRP 27 - QD1 LEU 98 7.96 +/- 0.49 58.544% * 43.5405% (0.67 0.02 0.02) = 70.549% kept QD PHE 59 - QD1 LEU 98 9.73 +/- 0.42 17.260% * 43.5405% (0.67 0.02 0.02) = 20.799% kept HE21 GLN 30 - QD1 LEU 98 9.54 +/- 1.27 24.196% * 12.9189% (0.20 0.02 0.02) = 8.651% kept Distance limit 3.79 A violated in 20 structures by 3.43 A, eliminated. Peak unassigned. Peak 3089 (0.61, 1.77, 37.34 ppm): 4 chemical-shift based assignments, quality = 0.43, support = 2.0, residual support = 12.0: QD1 LEU 104 - HB2 LYS+ 99 2.65 +/- 0.63 99.954% * 96.7618% (0.43 2.00 12.05) = 99.999% kept QG1 VAL 83 - HB2 LYS+ 99 11.79 +/- 0.58 0.028% * 2.2414% (1.00 0.02 0.02) = 0.001% QD2 LEU 80 - HB2 LYS+ 99 13.53 +/- 0.65 0.012% * 0.3705% (0.16 0.02 0.02) = 0.000% QG2 ILE 89 - HB2 LYS+ 99 14.92 +/- 0.35 0.006% * 0.6263% (0.28 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 3090 (0.98, 1.77, 37.34 ppm): 6 chemical-shift based assignments, quality = 0.882, support = 2.28, residual support = 10.4: QD2 LEU 40 - HB2 LYS+ 99 2.74 +/- 0.69 98.961% * 96.7151% (0.88 2.28 10.37) = 99.992% kept QG2 ILE 103 - HB2 LYS+ 99 7.63 +/- 0.37 0.588% * 0.9555% (1.00 0.02 0.02) = 0.006% QD1 LEU 67 - HB2 LYS+ 99 9.64 +/- 1.17 0.131% * 0.8864% (0.92 0.02 0.02) = 0.001% QD1 ILE 103 - HB2 LYS+ 99 8.37 +/- 0.27 0.284% * 0.1900% (0.20 0.02 0.02) = 0.001% QD2 LEU 71 - HB2 LYS+ 99 11.21 +/- 0.97 0.034% * 0.3118% (0.32 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 LYS+ 99 18.59 +/- 0.89 0.002% * 0.9412% (0.98 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 3091 (8.35, 1.77, 37.34 ppm): 1 chemical-shift based assignment, quality = 0.667, support = 0.02, residual support = 0.02: HN ASN 35 - HB2 LYS+ 99 9.49 +/- 0.57 100.000% *100.0000% (0.67 0.02 0.02) = 100.000% kept Distance limit 4.17 A violated in 20 structures by 5.31 A, eliminated. Peak unassigned. Peak 3092 (8.34, 4.38, 58.15 ppm): 3 chemical-shift based assignments, quality = 0.606, support = 4.72, residual support = 161.1: O HN LYS+ 99 - HA LYS+ 99 2.88 +/- 0.02 97.070% * 99.4683% (0.61 4.72 161.14) = 99.990% kept HE1 HIS 122 - HA LYS+ 99 5.67 +/- 1.08 2.929% * 0.3384% (0.49 0.02 0.02) = 0.010% HN GLU- 14 - HA LYS+ 99 22.11 +/- 1.00 0.000% * 0.1933% (0.28 0.02 0.02) = 0.000% Distance limit 3.56 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 = 0.667, support = 6.7, residual support = 39.4: O HN GLU- 100 - HA LYS+ 99 2.18 +/- 0.00 100.000% *100.0000% (0.67 6.70 39.38) = 100.000% kept Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 3095 (3.01, 1.33, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.824, support = 5.56, residual support = 170.5: O QE LYS+ 99 - HG2 LYS+ 99 3.17 +/- 0.42 38.596% * 85.1286% (0.98 5.93 161.14) = 79.096% kept O QE LYS+ 38 - HG2 LYS+ 38 2.91 +/- 0.25 60.572% * 14.3339% (0.23 4.17 206.09) = 20.901% kept QE LYS+ 38 - HG2 LYS+ 99 7.11 +/- 0.34 0.316% * 0.2586% (0.88 0.02 0.02) = 0.002% QE LYS+ 99 - HG2 LYS+ 38 7.22 +/- 0.98 0.326% * 0.0764% (0.26 0.02 0.02) = 0.001% QE LYS+ 102 - HG2 LYS+ 99 9.41 +/- 1.13 0.130% * 0.1600% (0.55 0.02 0.02) = 0.000% QE LYS+ 102 - HG2 LYS+ 38 11.50 +/- 1.66 0.060% * 0.0425% (0.15 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 3096 (4.38, 1.33, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.667, support = 7.07, residual support = 161.1: O T HA LYS+ 99 - HG2 LYS+ 99 2.68 +/- 0.36 78.747% * 98.2005% (0.67 7.08 161.14) = 99.967% kept HA LEU 40 - HG2 LYS+ 99 3.64 +/- 0.58 14.122% * 0.1157% (0.28 0.02 10.37) = 0.021% HA ASN 35 - HG2 LYS+ 38 4.39 +/- 0.25 5.864% * 0.0976% (0.23 0.02 0.02) = 0.007% HA ASN 35 - HG2 LYS+ 99 5.91 +/- 0.75 0.778% * 0.3672% (0.88 0.02 0.02) = 0.004% T HA LYS+ 99 - HG2 LYS+ 38 7.29 +/- 0.39 0.280% * 0.0738% (0.18 0.02 0.02) = 0.000% HA LEU 123 - HG2 LYS+ 99 9.99 +/- 0.72 0.046% * 0.4140% (1.00 0.02 0.02) = 0.000% HA LEU 40 - HG2 LYS+ 38 7.85 +/- 0.23 0.156% * 0.0307% (0.07 0.02 0.02) = 0.000% HA LEU 123 - HG2 LYS+ 38 13.65 +/- 0.80 0.006% * 0.1100% (0.26 0.02 0.02) = 0.000% HA ILE 56 - HG2 LYS+ 99 22.81 +/- 0.58 0.000% * 0.3841% (0.92 0.02 0.02) = 0.000% HA ASP- 113 - HG2 LYS+ 99 22.15 +/- 0.49 0.000% * 0.0823% (0.20 0.02 0.02) = 0.000% HA ILE 56 - HG2 LYS+ 38 27.96 +/- 0.66 0.000% * 0.1021% (0.25 0.02 0.02) = 0.000% HA ASP- 113 - HG2 LYS+ 38 27.35 +/- 0.51 0.000% * 0.0219% (0.05 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 3097 (4.41, 3.81, 57.72 ppm): 7 chemical-shift based assignments, quality = 0.595, support = 0.0199, residual support = 0.0199: HA LEU 40 - HA GLU- 100 6.35 +/- 0.63 83.559% * 12.2139% (0.61 0.02 0.02) = 84.872% kept HA SER 37 - HA GLU- 100 8.50 +/- 0.87 16.147% * 10.9964% (0.55 0.02 0.02) = 14.766% kept HA GLU- 15 - HA GLU- 100 20.02 +/- 0.94 0.097% * 17.7711% (0.88 0.02 0.02) = 0.143% HA GLN 17 - HA GLU- 100 19.85 +/- 0.94 0.097% * 10.9964% (0.55 0.02 0.02) = 0.089% T HA PRO 58 - HA GLU- 100 23.32 +/- 0.59 0.037% * 16.8200% (0.84 0.02 0.02) = 0.051% HA THR 46 - HA GLU- 100 23.08 +/- 0.49 0.040% * 13.4311% (0.67 0.02 0.02) = 0.045% HA SER 13 - HA GLU- 100 25.38 +/- 1.13 0.024% * 17.7711% (0.88 0.02 0.02) = 0.035% Distance limit 3.85 A violated in 20 structures by 2.32 A, eliminated. Peak unassigned. Peak 3098 (8.85, 3.81, 57.72 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 3.59, residual support = 13.9: O HN GLY 101 - HA GLU- 100 3.34 +/- 0.38 100.000% *100.0000% (1.00 3.59 13.91) = 100.000% kept Distance limit 3.51 A violated in 0 structures by 0.06 A, kept. Peak 3099 (10.12, 3.81, 57.72 ppm): 1 chemical-shift based assignment, quality = 0.667, support = 6.38, residual support = 75.9: O HN GLU- 100 - HA GLU- 100 2.21 +/- 0.04 100.000% *100.0000% (0.67 6.38 75.90) = 100.000% kept Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 3100 (4.00, 2.37, 29.04 ppm): 7 chemical-shift based assignments, quality = 0.887, support = 0.019, residual support = 0.019: HA LYS+ 33 - HB2 GLU- 100 10.74 +/- 0.98 61.063% * 18.6984% (1.00 0.02 0.02) = 67.255% kept HA VAL 70 - HB2 GLU- 100 12.67 +/- 0.50 23.384% * 12.5339% (0.67 0.02 0.02) = 17.264% kept HA GLU- 29 - HB2 GLU- 100 14.48 +/- 1.10 10.117% * 17.9652% (0.96 0.02 0.02) = 10.706% kept HB2 SER 82 - HB2 GLU- 100 19.49 +/- 1.58 1.923% * 15.6965% (0.84 0.02 0.02) = 1.778% HA VAL 18 - HB2 GLU- 100 19.68 +/- 0.90 1.670% * 17.3473% (0.92 0.02 0.02) = 1.707% T HA GLN 116 - HB2 GLU- 100 19.92 +/- 0.65 1.680% * 12.5339% (0.67 0.02 0.02) = 1.240% HA SER 48 - HB2 GLU- 100 28.93 +/- 1.06 0.163% * 5.2249% (0.28 0.02 0.02) = 0.050% Distance limit 3.64 A violated in 20 structures by 6.30 A, eliminated. Peak unassigned. Peak 3103 (1.31, 2.23, 38.95 ppm): 4 chemical-shift based assignments, quality = 0.163, support = 5.25, residual support = 39.0: HG2 LYS+ 99 - HG2 GLU- 100 3.27 +/- 0.33 41.025% * 95.5758% (0.16 5.30 39.38) = 99.091% kept HG2 LYS+ 38 - HG2 GLU- 100 3.07 +/- 0.76 58.973% * 0.6099% (0.28 0.02 0.02) = 0.909% QG2 THR 77 - HG2 GLU- 100 18.73 +/- 0.67 0.001% * 2.0972% (0.96 0.02 0.02) = 0.000% QB ALA 88 - HG2 GLU- 100 18.67 +/- 0.61 0.001% * 1.7171% (0.78 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 3104 (1.31, 2.12, 38.95 ppm): 4 chemical-shift based assignments, quality = 0.164, support = 4.1, residual support = 39.4: HG2 LYS+ 99 - HG3 GLU- 100 1.94 +/- 0.05 98.923% * 94.3600% (0.16 4.10 39.38) = 99.991% kept HG2 LYS+ 38 - HG3 GLU- 100 4.32 +/- 0.47 1.077% * 0.7776% (0.28 0.02 0.02) = 0.009% QG2 THR 77 - HG3 GLU- 100 17.91 +/- 0.49 0.000% * 2.6735% (0.96 0.02 0.02) = 0.000% QB ALA 88 - HG3 GLU- 100 17.87 +/- 0.53 0.000% * 2.1889% (0.78 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 3105 (3.81, 2.12, 38.95 ppm): 4 chemical-shift based assignments, quality = 0.995, support = 4.47, residual support = 75.9: O HA GLU- 100 - HG3 GLU- 100 3.07 +/- 0.30 99.993% * 99.0447% (1.00 4.47 75.90) = 100.000% kept HA VAL 83 - HG3 GLU- 100 16.00 +/- 0.82 0.006% * 0.4454% (1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG3 GLU- 100 24.36 +/- 0.21 0.000% * 0.4366% (0.98 0.02 0.02) = 0.000% HB2 CYS 53 - HG3 GLU- 100 27.21 +/- 0.36 0.000% * 0.0733% (0.16 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 3106 (10.11, 2.12, 38.95 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 4.33, residual support = 75.9: HN GLU- 100 - HG3 GLU- 100 2.59 +/- 0.26 100.000% *100.0000% (0.92 4.33 75.90) = 100.000% kept Distance limit 4.31 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 = 0.667, support = 6.51, residual support = 75.9: HN GLU- 100 - HG2 GLU- 100 3.33 +/- 0.61 100.000% *100.0000% (0.67 6.51 75.90) = 100.000% kept Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 3108 (7.76, 1.81, 34.65 ppm): 8 chemical-shift based assignments, quality = 0.995, support = 4.25, residual support = 145.9: O HN LYS+ 102 - QB LYS+ 102 2.55 +/- 0.12 99.628% * 99.0166% (1.00 4.25 145.85) = 100.000% kept HN LYS+ 102 - HB VAL 41 8.67 +/- 1.52 0.121% * 0.0851% (0.18 0.02 0.02) = 0.000% HD1 TRP 87 - QB LYS+ 102 10.30 +/- 1.06 0.030% * 0.1756% (0.38 0.02 0.12) = 0.000% HN GLU- 36 - QB LYS+ 102 12.16 +/- 1.18 0.010% * 0.4320% (0.92 0.02 0.02) = 0.000% HN THR 39 - HB VAL 41 7.76 +/- 0.55 0.145% * 0.0278% (0.06 0.02 0.02) = 0.000% HN GLU- 36 - HB VAL 41 9.90 +/- 0.63 0.033% * 0.0789% (0.17 0.02 0.02) = 0.000% HN THR 39 - QB LYS+ 102 11.89 +/- 1.44 0.013% * 0.1519% (0.32 0.02 0.02) = 0.000% HD1 TRP 87 - HB VAL 41 10.74 +/- 0.76 0.020% * 0.0321% (0.07 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 3109 (8.62, 1.81, 34.65 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.47, residual support = 15.8: HN ILE 103 - QB LYS+ 102 2.69 +/- 0.34 99.700% * 99.4528% (1.00 5.47 15.76) = 100.000% kept HN ILE 103 - HB VAL 41 8.43 +/- 1.45 0.291% * 0.0664% (0.18 0.02 0.02) = 0.000% HN GLN 90 - QB LYS+ 102 15.47 +/- 1.17 0.004% * 0.3208% (0.88 0.02 0.02) = 0.000% HN GLY 109 - QB LYS+ 102 17.03 +/- 0.57 0.002% * 0.0857% (0.24 0.02 0.02) = 0.000% HN GLN 90 - HB VAL 41 17.34 +/- 1.01 0.002% * 0.0586% (0.16 0.02 0.02) = 0.000% HN GLY 109 - HB VAL 41 18.31 +/- 0.88 0.001% * 0.0157% (0.04 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 3110 (7.78, 1.45, 25.01 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 4.01, residual support = 145.9: HN LYS+ 102 - HG2 LYS+ 102 3.61 +/- 0.48 99.937% * 99.7589% (0.49 4.01 145.85) = 100.000% kept HN GLU- 36 - HG2 LYS+ 102 12.81 +/- 1.55 0.063% * 0.2411% (0.24 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.01 A, kept. Peak 3111 (3.95, 4.28, 62.30 ppm): 16 chemical-shift based assignments, quality = 0.523, support = 0.0182, residual support = 0.0182: HB THR 94 - HA ILE 103 12.06 +/- 0.54 19.126% * 8.5334% (0.55 0.02 0.02) = 26.501% kept T QB SER 85 - HA ILE 103 13.32 +/- 0.39 10.776% * 12.2312% (0.78 0.02 0.02) = 21.400% kept HA2 GLY 16 - HA THR 39 11.28 +/- 1.14 30.661% * 2.7087% (0.17 0.02 0.02) = 13.485% kept HA LYS+ 121 - HA ILE 103 13.01 +/- 0.55 12.355% * 6.7126% (0.43 0.02 0.02) = 13.465% kept HA ALA 120 - HA ILE 103 15.08 +/- 0.37 4.994% * 15.3174% (0.98 0.02 0.02) = 12.421% kept HA ALA 120 - HA THR 39 14.26 +/- 0.48 6.916% * 3.3922% (0.22 0.02 0.02) = 3.809% kept HA2 GLY 16 - HA ILE 103 19.46 +/- 0.77 1.075% * 12.2312% (0.78 0.02 0.02) = 2.135% HA LYS+ 65 - HA THR 39 15.25 +/- 0.58 4.688% * 2.3082% (0.15 0.02 0.02) = 1.757% T QB SER 48 - HA ILE 103 20.34 +/- 0.74 0.861% * 11.3474% (0.73 0.02 0.02) = 1.586% HA LYS+ 121 - HA THR 39 14.64 +/- 0.43 5.916% * 1.4866% (0.10 0.02 0.02) = 1.428% HA LYS+ 65 - HA ILE 103 20.89 +/- 0.22 0.701% * 10.4227% (0.67 0.02 0.02) = 1.187% T QB SER 85 - HA THR 39 20.15 +/- 0.45 0.897% * 2.7087% (0.17 0.02 0.02) = 0.394% HB THR 94 - HA THR 39 21.64 +/- 0.14 0.571% * 1.8898% (0.12 0.02 0.02) = 0.175% T HA2 GLY 51 - HA ILE 103 25.77 +/- 0.75 0.200% * 5.0733% (0.32 0.02 0.02) = 0.165% T QB SER 48 - HA THR 39 26.09 +/- 0.65 0.191% * 2.5130% (0.16 0.02 0.02) = 0.078% T HA2 GLY 51 - HA THR 39 30.61 +/- 0.30 0.071% * 1.1235% (0.07 0.02 0.02) = 0.013% Distance limit 3.38 A violated in 20 structures by 5.99 A, eliminated. Peak unassigned. Peak 3113 (9.38, 4.28, 62.30 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 6.92, residual support = 36.7: O HN LEU 104 - HA ILE 103 2.19 +/- 0.02 99.967% * 99.7992% (0.84 6.92 36.69) = 100.000% kept HN PHE 72 - HA THR 39 8.56 +/- 0.27 0.029% * 0.0248% (0.07 0.02 0.02) = 0.000% HN LEU 104 - HA THR 39 12.02 +/- 0.31 0.004% * 0.0639% (0.18 0.02 0.02) = 0.000% HN PHE 72 - HA ILE 103 15.61 +/- 0.31 0.001% * 0.1121% (0.32 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 3114 (7.75, 4.28, 62.30 ppm): 10 chemical-shift based assignments, quality = 0.223, support = 3.32, residual support = 28.0: O HN THR 39 - HA THR 39 2.85 +/- 0.01 97.173% * 37.5781% (0.22 3.33 28.52) = 96.240% kept HN LYS+ 102 - HA ILE 103 5.33 +/- 0.26 2.417% * 58.9519% (0.38 3.02 15.76) = 3.755% kept HD1 TRP 87 - HA ILE 103 8.88 +/- 0.63 0.119% * 1.0353% (1.00 0.02 3.90) = 0.003% HN GLU- 36 - HA THR 39 7.79 +/- 0.14 0.236% * 0.1537% (0.15 0.02 0.02) = 0.001% HN THR 39 - HA ILE 103 12.78 +/- 0.46 0.012% * 1.0198% (0.98 0.02 0.02) = 0.000% HN GLU- 36 - HA ILE 103 14.51 +/- 0.35 0.006% * 0.6940% (0.67 0.02 0.02) = 0.000% HN LYS+ 102 - HA THR 39 11.97 +/- 1.51 0.026% * 0.0865% (0.08 0.02 0.02) = 0.000% HN TRP 27 - HA ILE 103 16.20 +/- 0.32 0.003% * 0.2059% (0.20 0.02 0.02) = 0.000% HD1 TRP 87 - HA THR 39 18.25 +/- 0.28 0.001% * 0.2293% (0.22 0.02 0.02) = 0.000% HN TRP 27 - HA THR 39 14.58 +/- 0.36 0.006% * 0.0456% (0.04 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 3115 (0.69, 4.28, 62.30 ppm): 2 chemical-shift based assignments, quality = 0.536, support = 0.02, residual support = 0.02: QG2 ILE 19 - HA THR 39 12.44 +/- 0.65 86.813% * 18.1308% (0.22 0.02 0.02) = 59.316% kept QG2 ILE 19 - HA ILE 103 17.07 +/- 0.35 13.187% * 81.8692% (1.00 0.02 0.02) = 40.684% kept Distance limit 3.42 A violated in 20 structures by 8.72 A, eliminated. Peak unassigned. Peak 3116 (7.78, 0.98, 18.17 ppm): 2 chemical-shift based assignments, quality = 0.486, support = 0.02, residual support = 15.7: HN LYS+ 102 - QG2 ILE 103 5.92 +/- 0.41 99.541% * 67.3707% (0.49 0.02 15.76) = 99.777% kept HN GLU- 36 - QG2 ILE 103 14.78 +/- 0.32 0.459% * 32.6293% (0.24 0.02 0.02) = 0.223% Distance limit 3.74 A violated in 20 structures by 2.18 A, eliminated. Peak unassigned. Peak 3117 (9.39, 0.98, 18.17 ppm): 1 chemical-shift based assignment, quality = 0.783, support = 5.09, residual support = 36.7: HN LEU 104 - QG2 ILE 103 3.33 +/- 0.17 100.000% *100.0000% (0.78 5.09 36.69) = 100.000% kept Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 3118 (8.62, 1.86, 38.31 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.15, residual support = 125.2: O HN ILE 103 - HB ILE 103 2.20 +/- 0.18 99.997% * 99.6378% (1.00 6.15 125.16) = 100.000% kept HN GLN 90 - HB ILE 103 13.66 +/- 0.88 0.002% * 0.2859% (0.88 0.02 0.02) = 0.000% HN GLY 109 - HB ILE 103 14.73 +/- 0.41 0.001% * 0.0764% (0.24 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 3119 (4.31, 1.82, 28.60 ppm): 5 chemical-shift based assignments, quality = 0.347, support = 0.02, residual support = 34.5: HA LEU 104 - HG12 ILE 103 5.88 +/- 0.15 96.691% * 14.8359% (0.33 0.02 36.69) = 94.137% kept HA ASP- 86 - HG12 ILE 103 10.45 +/- 0.48 3.285% * 27.0327% (0.60 0.02 0.02) = 5.827% kept HA GLU- 14 - HG12 ILE 103 25.80 +/- 1.14 0.014% * 27.0327% (0.60 0.02 0.02) = 0.026% HA ALA 12 - HG12 ILE 103 30.93 +/- 2.09 0.005% * 26.6302% (0.59 0.02 0.02) = 0.009% HA MET 11 - HG12 ILE 103 32.20 +/- 3.49 0.005% * 4.4685% (0.10 0.02 0.02) = 0.001% Distance limit 4.05 A violated in 20 structures by 1.80 A, eliminated. Peak unassigned. Peak 3120 (8.62, 1.82, 28.60 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 6.9, residual support = 125.2: HN ILE 103 - HG12 ILE 103 3.58 +/- 0.28 99.918% * 99.6769% (0.61 6.90 125.16) = 100.000% kept HN GLN 90 - HG12 ILE 103 13.23 +/- 0.52 0.042% * 0.2550% (0.54 0.02 0.02) = 0.000% HN GLY 109 - HG12 ILE 103 13.38 +/- 0.36 0.040% * 0.0681% (0.14 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 4 structures by 0.12 A, kept. Peak 3121 (1.18, 1.82, 28.60 ppm): 3 chemical-shift based assignments, quality = 0.295, support = 4.31, residual support = 125.2: O T HG13 ILE 103 - HG12 ILE 103 1.75 +/- 0.00 99.970% * 98.9137% (0.30 4.31 125.16) = 100.000% kept QG2 THR 94 - HG12 ILE 103 6.88 +/- 0.41 0.030% * 0.5147% (0.33 0.02 0.02) = 0.000% HB3 LYS+ 112 - HG12 ILE 103 19.05 +/- 0.43 0.000% * 0.5716% (0.37 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 3122 (0.98, 1.82, 28.60 ppm): 6 chemical-shift based assignments, quality = 0.337, support = 4.71, residual support = 125.2: O QD1 ILE 103 - HG12 ILE 103 2.16 +/- 0.00 88.448% * 13.5555% (0.12 4.23 125.16) = 55.078% kept O QG2 ILE 103 - HG12 ILE 103 3.04 +/- 0.03 11.445% * 85.4370% (0.60 5.30 125.16) = 44.921% kept QD2 LEU 40 - HG12 ILE 103 6.74 +/- 0.40 0.103% * 0.2858% (0.54 0.02 0.02) = 0.001% QD1 LEU 67 - HG12 ILE 103 13.70 +/- 1.44 0.002% * 0.2990% (0.56 0.02 0.02) = 0.000% QD2 LEU 71 - HG12 ILE 103 14.59 +/- 1.07 0.001% * 0.1052% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG12 ILE 103 17.29 +/- 0.47 0.000% * 0.3175% (0.59 0.02 0.02) = 0.000% Distance limit 2.97 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 = 0.475, support = 2.16, residual support = 6.16: QD1 LEU 98 - HG12 ILE 103 1.94 +/- 0.23 100.000% * 99.5582% (0.47 2.16 6.16) = 100.000% kept QG2 ILE 19 - HG12 ILE 103 16.67 +/- 0.42 0.000% * 0.4418% (0.23 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 3124 (0.95, 1.16, 28.60 ppm): 3 chemical-shift based assignments, quality = 0.667, support = 3.97, residual support = 125.2: O QD1 ILE 103 - HG13 ILE 103 2.16 +/- 0.00 99.994% * 98.9459% (0.67 3.97 125.16) = 100.000% kept QG2 ILE 119 - HG13 ILE 103 11.34 +/- 0.52 0.005% * 0.6902% (0.92 0.02 0.02) = 0.000% QD2 LEU 71 - HG13 ILE 103 15.77 +/- 1.07 0.001% * 0.3639% (0.49 0.02 0.02) = 0.000% Distance limit 2.76 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 = 0.783, support = 0.75, residual support = 6.16: QD1 LEU 98 - HG13 ILE 103 3.23 +/- 0.29 99.996% * 98.7375% (0.78 0.75 6.16) = 100.000% kept QG2 ILE 19 - HG13 ILE 103 17.69 +/- 0.43 0.004% * 1.2625% (0.38 0.02 0.02) = 0.000% Distance limit 3.83 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 = 0.336, support = 0.02, residual support = 0.02: HD1 TRP 27 - QD1 ILE 103 9.57 +/- 0.52 56.768% * 9.9652% (0.17 0.02 0.02) = 39.868% kept HE21 GLN 30 - QD1 ILE 103 12.18 +/- 1.46 16.523% * 33.5858% (0.56 0.02 0.02) = 39.108% kept QD PHE 59 - QD1 ILE 103 10.91 +/- 0.46 25.828% * 9.9652% (0.17 0.02 0.02) = 18.139% kept HH2 TRP 49 - QD1 ILE 103 19.32 +/- 1.32 0.881% * 46.4837% (0.77 0.02 0.02) = 2.885% kept Distance limit 4.28 A violated in 20 structures by 4.41 A, eliminated. Peak unassigned. Peak 3127 (7.70, 0.96, 13.94 ppm): 4 chemical-shift based assignments, quality = 0.243, support = 0.739, residual support = 3.9: HE3 TRP 87 - QD1 ILE 103 3.23 +/- 0.33 95.372% * 41.2584% (0.23 0.75 3.90) = 94.020% kept HN TRP 87 - QD1 ILE 103 5.50 +/- 0.41 4.620% * 54.1683% (0.41 0.56 3.90) = 5.979% kept HN GLN 17 - QD1 ILE 103 18.12 +/- 0.58 0.004% * 2.8735% (0.61 0.02 0.02) = 0.000% HD21 ASN 69 - QD1 ILE 103 17.60 +/- 0.82 0.004% * 1.6998% (0.36 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 3128 (8.62, 0.96, 13.94 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 5.75, residual support = 125.2: HN ILE 103 - QD1 ILE 103 3.11 +/- 0.35 99.785% * 99.6124% (0.84 5.75 125.16) = 99.999% kept HN GLN 90 - QD1 ILE 103 9.44 +/- 0.58 0.153% * 0.3058% (0.74 0.02 0.02) = 0.000% HN GLY 109 - QD1 ILE 103 11.04 +/- 0.41 0.062% * 0.0817% (0.20 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 3129 (4.29, 1.16, 28.60 ppm): 8 chemical-shift based assignments, quality = 0.487, support = 5.4, residual support = 125.2: O HA ILE 103 - HG13 ILE 103 3.13 +/- 0.06 99.728% * 96.7880% (0.49 5.40 125.16) = 99.999% kept HA ASP- 44 - HG13 ILE 103 9.10 +/- 0.52 0.179% * 0.5766% (0.78 0.02 0.02) = 0.001% HA ASP- 86 - HG13 ILE 103 10.84 +/- 0.40 0.059% * 0.3586% (0.49 0.02 0.02) = 0.000% HA SER 85 - HG13 ILE 103 12.55 +/- 0.56 0.025% * 0.4914% (0.67 0.02 0.02) = 0.000% HB THR 77 - HG13 ILE 103 15.00 +/- 0.93 0.009% * 0.4914% (0.67 0.02 0.02) = 0.000% HA GLU- 14 - HG13 ILE 103 26.93 +/- 1.17 0.000% * 0.2765% (0.38 0.02 0.02) = 0.000% HA MET 11 - HG13 ILE 103 33.48 +/- 3.47 0.000% * 0.6153% (0.84 0.02 0.02) = 0.000% HA ALA 12 - HG13 ILE 103 32.17 +/- 2.07 0.000% * 0.4023% (0.55 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 3130 (8.62, 1.16, 28.60 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.15, residual support = 125.2: HN ILE 103 - HG13 ILE 103 4.48 +/- 0.13 99.531% * 99.6378% (1.00 6.15 125.16) = 99.999% kept HN GLN 90 - HG13 ILE 103 12.57 +/- 0.63 0.210% * 0.2859% (0.88 0.02 0.02) = 0.001% HN GLY 109 - HG13 ILE 103 12.12 +/- 0.36 0.259% * 0.0764% (0.24 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 7 structures by 0.26 A, kept. Peak 3131 (8.60, 0.98, 18.17 ppm): 3 chemical-shift based assignments, quality = 0.43, support = 6.28, residual support = 125.2: HN ILE 103 - QG2 ILE 103 3.38 +/- 0.28 99.846% * 99.1757% (0.43 6.28 125.16) = 99.999% kept HN GLY 109 - QG2 ILE 103 11.15 +/- 0.35 0.089% * 0.6788% (0.92 0.02 0.02) = 0.001% HN GLN 90 - QG2 ILE 103 11.85 +/- 0.74 0.065% * 0.1455% (0.20 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.01 A, kept. Peak 3132 (4.62, 1.86, 38.31 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 0.02, residual support = 0.02: HA ALA 20 - HB ILE 103 19.05 +/- 0.61 100.000% *100.0000% (0.84 0.02 0.02) = 100.000% kept Distance limit 4.36 A violated in 20 structures by 14.70 A, eliminated. Peak unassigned. Peak 3133 (2.98, 1.04, 43.48 ppm): 4 chemical-shift based assignments, quality = 0.641, support = 3.17, residual support = 6.51: HB2 PHE 97 - HB2 LEU 104 4.03 +/- 0.21 91.817% * 98.5199% (0.64 3.18 6.52) = 99.950% kept QE LYS+ 106 - HB2 LEU 104 7.15 +/- 1.60 8.108% * 0.5504% (0.57 0.02 0.02) = 0.049% HB3 PHE 60 - HB2 LEU 104 14.29 +/- 1.22 0.055% * 0.3423% (0.35 0.02 0.02) = 0.000% HB3 TRP 27 - HB2 LEU 104 16.46 +/- 0.43 0.020% * 0.5874% (0.61 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 1 structures by 0.04 A, kept. Peak 3134 (7.80, 1.04, 43.48 ppm): 1 chemical-shift based assignment, quality = 0.641, support = 5.84, residual support = 18.9: HN ASP- 105 - HB2 LEU 104 2.85 +/- 0.19 100.000% *100.0000% (0.64 5.84 18.92) = 100.000% kept Distance limit 4.12 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 = 0.0983, support = 7.39, residual support = 201.5: O HN LEU 104 - HB2 LEU 104 2.58 +/- 0.29 99.996% * 98.0496% (0.10 7.39 201.46) = 100.000% kept HN PHE 72 - HB2 LEU 104 14.69 +/- 0.51 0.004% * 1.9504% (0.72 0.02 0.02) = 0.000% Distance limit 3.75 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 = 0.456, support = 6.83, residual support = 201.5: O HN LEU 104 - HB3 LEU 104 3.57 +/- 0.30 99.987% * 99.8863% (0.46 6.83 201.46) = 100.000% kept HN PHE 72 - HB3 LEU 104 16.00 +/- 0.87 0.013% * 0.1137% (0.18 0.02 0.02) = 0.000% Distance limit 4.18 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 = 0.835, support = 7.38, residual support = 201.5: HN LEU 104 - HG LEU 104 3.44 +/- 0.44 99.985% * 99.8948% (0.84 7.38 201.46) = 100.000% kept HN PHE 72 - HG LEU 104 15.77 +/- 1.57 0.015% * 0.1052% (0.32 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.02 A, kept. Peak 3138 (8.33, 1.53, 26.82 ppm): 4 chemical-shift based assignments, quality = 0.95, support = 1.49, residual support = 12.0: HN LYS+ 99 - HG LEU 104 3.76 +/- 0.64 67.447% * 97.1341% (0.96 1.50 12.05) = 99.335% kept HE1 HIS 122 - HG LEU 104 4.50 +/- 1.06 32.542% * 1.3480% (1.00 0.02 0.02) = 0.665% HN GLN 30 - HG LEU 104 16.74 +/- 0.97 0.010% * 0.2228% (0.16 0.02 0.02) = 0.000% HN GLU- 14 - HG LEU 104 26.44 +/- 1.78 0.001% * 1.2951% (0.96 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 3140 (9.36, 0.60, 26.08 ppm): 2 chemical-shift based assignments, quality = 0.125, support = 6.83, residual support = 201.5: HN LEU 104 - QD1 LEU 104 4.13 +/- 0.17 99.881% * 97.8922% (0.12 6.83 201.46) = 99.997% kept HN PHE 72 - QD1 LEU 104 12.81 +/- 0.76 0.119% * 2.1078% (0.92 0.02 0.02) = 0.003% Distance limit 4.17 A violated in 0 structures by 0.03 A, kept. Peak 3141 (1.75, 0.60, 26.08 ppm): 3 chemical-shift based assignments, quality = 0.21, support = 0.0196, residual support = 0.0196: HB VAL 43 - QD1 LEU 104 10.42 +/- 0.74 89.142% * 41.7475% (0.22 0.02 0.02) = 92.168% kept HB ILE 89 - QD1 LEU 104 15.57 +/- 0.53 8.377% * 29.1262% (0.15 0.02 0.02) = 6.043% kept QD LYS+ 81 - QD1 LEU 104 19.07 +/- 0.86 2.480% * 29.1262% (0.15 0.02 0.02) = 1.789% Distance limit 3.02 A violated in 20 structures by 7.24 A, eliminated. Peak unassigned. Peak 3142 (1.76, 0.73, 22.45 ppm): 6 chemical-shift based assignments, quality = 0.783, support = 2.31, residual support = 12.0: HB2 LYS+ 99 - QD2 LEU 104 2.63 +/- 0.42 99.813% * 97.8882% (0.78 2.31 12.05) = 99.999% kept HB VAL 43 - QD2 LEU 104 8.36 +/- 0.64 0.137% * 0.9997% (0.92 0.02 0.02) = 0.001% T HB VAL 43 - QG2 VAL 18 10.57 +/- 0.65 0.038% * 0.0754% (0.07 0.02 0.02) = 0.000% QD LYS+ 81 - QD2 LEU 104 16.98 +/- 0.94 0.002% * 0.9045% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 99 - QG2 VAL 18 14.09 +/- 0.67 0.006% * 0.0640% (0.06 0.02 0.02) = 0.000% QD LYS+ 81 - QG2 VAL 18 14.91 +/- 0.71 0.004% * 0.0683% (0.06 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.02 A, kept. Peak 3144 (1.87, 2.23, 47.73 ppm): 11 chemical-shift based assignments, quality = 0.482, support = 2.32, residual support = 33.4: O T HB3 ASP- 105 - HB2 ASP- 105 1.75 +/- 0.00 99.836% * 91.1104% (0.48 2.32 33.43) = 99.998% kept QB LYS+ 106 - HB2 ASP- 105 5.16 +/- 0.10 0.155% * 1.3750% (0.84 0.02 11.58) = 0.002% HB ILE 103 - HB2 ASP- 105 8.56 +/- 0.24 0.007% * 0.6178% (0.38 0.02 1.51) = 0.000% HB ILE 56 - HB2 ASP- 105 14.50 +/- 0.58 0.000% * 1.0444% (0.64 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 ASP- 105 13.71 +/- 0.87 0.000% * 0.5398% (0.33 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 ASP- 105 16.12 +/- 0.74 0.000% * 0.7001% (0.43 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 ASP- 105 17.58 +/- 0.44 0.000% * 1.0444% (0.64 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 ASP- 105 19.31 +/- 0.43 0.000% * 1.3277% (0.81 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 ASP- 105 19.95 +/- 0.51 0.000% * 1.2013% (0.74 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 ASP- 105 17.30 +/- 0.85 0.000% * 0.3391% (0.21 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 ASP- 105 21.23 +/- 0.73 0.000% * 0.7001% (0.43 0.02 0.02) = 0.000% Distance limit 2.69 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 = 0.245, support = 1.5, residual support = 2.69: T QG2 THR 118 - HB2 ASP- 105 2.74 +/- 0.18 100.000% *100.0000% (0.25 1.50 2.69) = 100.000% kept Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 3146 (0.25, 1.86, 47.73 ppm): 1 chemical-shift based assignment, quality = 0.278, support = 0.99, residual support = 2.69: QG2 THR 118 - HB3 ASP- 105 3.60 +/- 0.09 100.000% *100.0000% (0.28 0.99 2.69) = 100.000% kept Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 3147 (2.98, 2.23, 47.73 ppm): 4 chemical-shift based assignments, quality = 0.775, support = 4.71, residual support = 58.1: HB2 PHE 97 - HB2 ASP- 105 2.95 +/- 0.61 92.653% * 61.0220% (0.78 4.78 60.38) = 95.250% kept QE LYS+ 106 - HB2 ASP- 105 5.54 +/- 1.31 7.306% * 38.5953% (0.69 3.41 11.58) = 4.750% kept HB3 PHE 60 - HB2 ASP- 105 11.52 +/- 1.52 0.038% * 0.1409% (0.43 0.02 0.02) = 0.000% HB3 TRP 27 - HB2 ASP- 105 17.23 +/- 0.46 0.003% * 0.2418% (0.74 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 3148 (3.00, 1.86, 47.73 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 3.68, residual support = 60.4: T HB2 PHE 97 - HB3 ASP- 105 2.76 +/- 0.44 99.258% * 98.9385% (0.73 3.68 60.38) = 99.997% kept QE LYS+ 99 - HB3 ASP- 105 6.77 +/- 1.08 0.735% * 0.3603% (0.49 0.02 0.02) = 0.003% HB3 TRP 27 - HB3 ASP- 105 17.20 +/- 0.54 0.002% * 0.5794% (0.78 0.02 0.02) = 0.000% QE LYS+ 38 - HB3 ASP- 105 14.94 +/- 0.54 0.005% * 0.1218% (0.16 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 3149 (4.79, 1.86, 47.73 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 2.32, residual support = 33.4: O T HA ASP- 105 - HB3 ASP- 105 2.86 +/- 0.12 99.998% * 99.4227% (0.73 2.32 33.43) = 100.000% kept HA LEU 80 - HB3 ASP- 105 19.03 +/- 0.83 0.001% * 0.1941% (0.16 0.02 0.02) = 0.000% HB THR 23 - HB3 ASP- 105 22.44 +/- 0.63 0.000% * 0.3832% (0.32 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 3150 (7.80, 1.86, 47.73 ppm): 1 chemical-shift based assignment, quality = 0.882, support = 3.55, residual support = 33.4: O HN ASP- 105 - HB3 ASP- 105 2.65 +/- 0.18 100.000% *100.0000% (0.88 3.55 33.43) = 100.000% kept Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 3151 (8.99, 1.86, 47.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3152 (7.13, 2.23, 47.73 ppm): 2 chemical-shift based assignments, quality = 0.737, support = 3.44, residual support = 60.4: QD PHE 97 - HB2 ASP- 105 3.37 +/- 0.41 99.959% * 99.4975% (0.74 3.44 60.38) = 100.000% kept HZ3 TRP 87 - HB2 ASP- 105 12.70 +/- 0.56 0.041% * 0.5025% (0.64 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 3153 (7.80, 2.23, 47.73 ppm): 1 chemical-shift based assignment, quality = 0.779, support = 3.79, residual support = 33.4: O HN ASP- 105 - HB2 ASP- 105 3.30 +/- 0.23 100.000% *100.0000% (0.78 3.79 33.43) = 100.000% kept Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 3154 (8.99, 2.23, 47.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3155 (5.30, 5.63, 56.31 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 1.11, residual support = 2.22: T HA MET 96 - HA LYS+ 106 2.55 +/- 0.25 100.000% *100.0000% (0.73 1.11 2.22) = 100.000% kept Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 3156 (7.15, 5.63, 56.31 ppm): 1 chemical-shift based assignment, quality = 0.164, support = 4.13, residual support = 11.8: QD PHE 97 - HA LYS+ 106 2.83 +/- 0.69 100.000% *100.0000% (0.16 4.13 11.78) = 100.000% kept Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 3157 (8.40, 5.63, 56.31 ppm): 2 chemical-shift based assignments, quality = 0.783, support = 3.34, residual support = 11.8: HN PHE 97 - HA LYS+ 106 3.27 +/- 0.35 99.813% * 99.4056% (0.78 3.34 11.78) = 99.999% kept HN LEU 115 - HA LYS+ 106 9.60 +/- 0.16 0.187% * 0.5944% (0.78 0.02 0.02) = 0.001% Distance limit 3.97 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 = 0.325, support = 4.81, residual support = 117.3: O HN LYS+ 106 - HA LYS+ 106 2.88 +/- 0.02 100.000% *100.0000% (0.32 4.81 117.29) = 100.000% kept Distance limit 3.79 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 = 0.98, support = 3.82, residual support = 23.2: O HN VAL 107 - HA LYS+ 106 2.24 +/- 0.06 100.000% * 99.4690% (0.98 3.82 23.24) = 100.000% kept HN GLY 51 - HA LYS+ 106 19.34 +/- 0.90 0.000% * 0.5310% (1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 3160 (8.99, 1.87, 37.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3161 (9.57, 1.87, 37.27 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 4.6, residual support = 23.2: HN VAL 107 - QB LYS+ 106 3.13 +/- 0.16 99.997% * 99.5580% (0.98 4.60 23.24) = 100.000% kept HN GLY 51 - QB LYS+ 106 17.64 +/- 0.87 0.003% * 0.4420% (1.00 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 3162 (1.39, 1.87, 37.27 ppm): 10 chemical-shift based assignments, quality = 0.325, support = 5.8, residual support = 117.3: O T HG3 LYS+ 106 - QB LYS+ 106 2.39 +/- 0.06 99.874% * 94.2480% (0.32 5.80 117.29) = 99.999% kept QB LEU 98 - QB LYS+ 106 7.73 +/- 0.52 0.095% * 0.4876% (0.49 0.02 0.02) = 0.000% HB VAL 42 - QB LYS+ 106 10.77 +/- 0.36 0.012% * 0.7841% (0.78 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QB LYS+ 106 11.03 +/- 0.79 0.012% * 0.6076% (0.61 0.02 0.02) = 0.000% HB3 LEU 73 - QB LYS+ 106 14.79 +/- 1.11 0.002% * 0.6681% (0.67 0.02 0.02) = 0.000% HB2 LYS+ 112 - QB LYS+ 106 14.08 +/- 0.20 0.002% * 0.4876% (0.49 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QB LYS+ 106 19.40 +/- 0.40 0.000% * 0.8840% (0.88 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QB LYS+ 106 19.82 +/- 0.63 0.000% * 0.7841% (0.78 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB LYS+ 106 16.60 +/- 0.36 0.001% * 0.1648% (0.16 0.02 0.02) = 0.000% QB ALA 12 - QB LYS+ 106 24.48 +/- 1.74 0.000% * 0.8840% (0.88 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 3163 (1.03, 1.87, 37.27 ppm): 3 chemical-shift based assignments, quality = 0.97, support = 0.545, residual support = 0.512: QG2 VAL 108 - QB LYS+ 106 3.78 +/- 1.03 94.084% * 58.2234% (1.00 0.56 0.53) = 97.529% kept HB2 LEU 104 - QB LYS+ 106 7.66 +/- 0.18 3.343% * 40.6340% (0.96 0.41 0.02) = 2.419% QD1 ILE 119 - QB LYS+ 106 8.53 +/- 0.55 2.573% * 1.1426% (0.55 0.02 0.02) = 0.052% Distance limit 3.67 A violated in 5 structures by 0.45 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 3164 (1.16, 1.87, 37.27 ppm): 3 chemical-shift based assignments, quality = 0.595, support = 3.81, residual support = 20.7: QG2 VAL 107 - QB LYS+ 106 5.50 +/- 0.09 6.537% * 98.9550% (0.55 4.27 23.24) = 89.129% kept HG13 ILE 103 - QB LYS+ 106 3.52 +/- 0.14 93.358% * 0.8448% (1.00 0.02 0.02) = 10.868% kept HG2 LYS+ 121 - QB LYS+ 106 11.08 +/- 0.61 0.106% * 0.2002% (0.24 0.02 0.02) = 0.003% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 3165 (7.32, 1.55, 25.23 ppm): 12 chemical-shift based assignments, quality = 0.672, support = 0.0189, residual support = 0.0189: HE3 TRP 27 - HG2 LYS+ 33 10.25 +/- 0.48 23.982% * 22.3837% (0.96 0.02 0.02) = 60.981% kept HE3 TRP 27 - QG LYS+ 81 10.65 +/- 0.24 18.716% * 8.5576% (0.37 0.02 0.02) = 18.195% kept HN THR 23 - QG LYS+ 81 10.26 +/- 0.45 23.908% * 2.1103% (0.09 0.02 0.02) = 5.731% kept QE PHE 95 - HG2 LYS+ 106 11.04 +/- 0.40 15.342% * 2.8211% (0.12 0.02 0.02) = 4.917% kept HN THR 23 - HG2 LYS+ 33 12.45 +/- 0.38 7.397% * 5.5197% (0.24 0.02 0.02) = 4.638% kept QE PHE 95 - QG LYS+ 81 12.82 +/- 0.93 6.930% * 2.4888% (0.11 0.02 0.02) = 1.959% HE3 TRP 27 - HG2 LYS+ 106 16.93 +/- 0.61 1.180% * 9.7001% (0.41 0.02 0.02) = 1.301% QD PHE 55 - QG LYS+ 81 17.91 +/- 1.77 1.049% * 7.8997% (0.34 0.02 0.02) = 0.942% QD PHE 55 - HG2 LYS+ 106 17.92 +/- 1.05 0.885% * 8.9543% (0.38 0.02 0.02) = 0.900% QE PHE 95 - HG2 LYS+ 33 20.84 +/- 0.91 0.342% * 6.5100% (0.28 0.02 0.02) = 0.253% QD PHE 55 - HG2 LYS+ 33 28.44 +/- 1.36 0.053% * 20.6627% (0.88 0.02 0.02) = 0.124% HN THR 23 - HG2 LYS+ 106 22.44 +/- 0.68 0.216% * 2.3920% (0.10 0.02 0.02) = 0.059% Distance limit 3.83 A violated in 20 structures by 4.36 A, eliminated. Peak unassigned. Peak 3166 (8.00, 1.55, 25.23 ppm): 6 chemical-shift based assignments, quality = 0.106, support = 0.75, residual support = 1.5: HN GLU- 79 - QG LYS+ 81 3.60 +/- 0.34 99.937% * 84.0167% (0.11 0.75 1.50) = 99.997% kept HN VAL 70 - HG2 LYS+ 33 13.67 +/- 1.57 0.049% * 4.1738% (0.20 0.02 0.02) = 0.002% HN GLU- 79 - HG2 LYS+ 33 19.21 +/- 0.50 0.005% * 5.8639% (0.28 0.02 0.02) = 0.000% HN GLU- 79 - HG2 LYS+ 106 20.47 +/- 0.75 0.003% * 2.5412% (0.12 0.02 0.02) = 0.000% HN VAL 70 - HG2 LYS+ 106 19.68 +/- 0.72 0.004% * 1.8087% (0.09 0.02 0.02) = 0.000% HN VAL 70 - QG LYS+ 81 23.10 +/- 0.41 0.002% * 1.5957% (0.08 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 3167 (5.66, 1.37, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3168 (3.19, 2.40, 36.05 ppm): 1 chemical-shift based assignment, quality = 0.43, support = 2.96, residual support = 29.6: T HB2 PHE 95 - HB VAL 107 2.80 +/- 0.63 100.000% *100.0000% (0.43 2.96 29.62) = 100.000% kept Distance limit 3.43 A violated in 0 structures by 0.01 A, kept. Peak 3169 (1.15, 2.40, 36.05 ppm): 4 chemical-shift based assignments, quality = 0.477, support = 3.06, residual support = 51.0: O T QG2 VAL 107 - HB VAL 107 2.12 +/- 0.02 99.978% * 98.8966% (0.48 3.06 50.96) = 100.000% kept HG13 ILE 103 - HB VAL 107 8.93 +/- 0.50 0.019% * 0.2474% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 121 - HB VAL 107 12.28 +/- 0.22 0.003% * 0.6086% (0.45 0.02 0.02) = 0.000% QB ALA 20 - HB VAL 107 16.00 +/- 0.49 0.001% * 0.2474% (0.18 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 3171 (1.10, 2.40, 36.05 ppm): 3 chemical-shift based assignments, quality = 0.465, support = 3.31, residual support = 51.0: O T QG1 VAL 107 - HB VAL 107 2.13 +/- 0.01 99.992% * 99.0601% (0.47 3.31 50.96) = 100.000% kept HD3 LYS+ 112 - HB VAL 107 10.40 +/- 0.57 0.008% * 0.4173% (0.32 0.02 0.02) = 0.000% QG1 VAL 24 - HB VAL 107 16.42 +/- 1.07 0.001% * 0.5226% (0.41 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 3172 (0.59, 2.40, 36.05 ppm): 6 chemical-shift based assignments, quality = 0.407, support = 0.75, residual support = 6.89: QD2 LEU 115 - HB VAL 107 2.13 +/- 0.35 99.901% * 90.4981% (0.41 0.75 6.89) = 99.998% kept QD1 LEU 63 - HB VAL 107 7.84 +/- 0.62 0.068% * 2.7621% (0.47 0.02 0.02) = 0.002% QD2 LEU 63 - HB VAL 107 9.37 +/- 0.40 0.021% * 0.4752% (0.08 0.02 0.02) = 0.000% QD1 LEU 104 - HB VAL 107 11.80 +/- 0.48 0.006% * 1.2411% (0.21 0.02 0.02) = 0.000% QD1 LEU 73 - HB VAL 107 13.92 +/- 0.46 0.002% * 2.7621% (0.47 0.02 0.02) = 0.000% QD2 LEU 80 - HB VAL 107 13.96 +/- 0.31 0.002% * 2.2614% (0.38 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 3173 (7.03, 2.40, 36.05 ppm): 1 chemical-shift based assignment, quality = 0.353, support = 2.96, residual support = 29.6: T QD PHE 95 - HB VAL 107 2.55 +/- 0.59 100.000% *100.0000% (0.35 2.96 29.62) = 100.000% kept Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 3174 (7.15, 2.40, 36.05 ppm): 1 chemical-shift based assignment, quality = 0.0801, support = 0.02, residual support = 2.49: QD PHE 97 - HB VAL 107 5.06 +/- 0.27 100.000% *100.0000% (0.08 0.02 2.49) = 100.000% kept Distance limit 4.04 A violated in 20 structures by 1.03 A, eliminated. Peak unassigned. Peak 3175 (9.57, 2.40, 36.05 ppm): 2 chemical-shift based assignments, quality = 0.477, support = 3.33, residual support = 51.0: O HN VAL 107 - HB VAL 107 2.51 +/- 0.12 99.998% * 99.3917% (0.48 3.33 50.96) = 100.000% kept HN GLY 51 - HB VAL 107 16.21 +/- 0.91 0.002% * 0.6083% (0.49 0.02 0.02) = 0.000% Distance limit 3.56 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 = 0.183, support = 2.96, residual support = 29.6: HN PHE 95 - HB VAL 107 3.68 +/- 0.45 100.000% *100.0000% (0.18 2.96 29.62) = 100.000% kept Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 3177 (1.15, 1.09, 22.46 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.25, residual support = 51.0: O QG2 VAL 107 - QG1 VAL 107 2.07 +/- 0.04 99.925% * 98.9592% (0.98 3.25 50.96) = 100.000% kept HG2 LYS+ 121 - QG1 VAL 107 8.28 +/- 0.18 0.025% * 0.5740% (0.92 0.02 0.02) = 0.000% HG13 ILE 103 - QG1 VAL 107 7.45 +/- 0.34 0.049% * 0.2334% (0.38 0.02 0.02) = 0.000% QB ALA 20 - QG1 VAL 107 14.05 +/- 0.41 0.001% * 0.2334% (0.38 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, 22.46 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 3.31, residual support = 51.0: O T HB VAL 107 - QG1 VAL 107 2.13 +/- 0.01 99.999% * 97.3959% (0.38 3.31 50.96) = 100.000% kept QG GLN 32 - QG1 VAL 107 18.05 +/- 0.51 0.000% * 1.5590% (1.00 0.02 0.02) = 0.000% QG GLU- 79 - QG1 VAL 107 16.88 +/- 0.39 0.000% * 1.0451% (0.67 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 3179 (2.39, 1.15, 21.16 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 3.06, residual support = 51.0: O T HB VAL 107 - QG2 VAL 107 2.12 +/- 0.02 99.999% * 97.1878% (0.38 3.06 50.96) = 100.000% kept QG GLU- 79 - QG2 VAL 107 17.14 +/- 0.64 0.000% * 1.1286% (0.67 0.02 0.02) = 0.000% QG GLN 32 - QG2 VAL 107 19.82 +/- 0.51 0.000% * 1.6836% (1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 3180 (2.01, 1.15, 21.16 ppm): 8 chemical-shift based assignments, quality = 0.375, support = 1.5, residual support = 5.27: T QB GLU- 114 - QG2 VAL 107 3.04 +/- 0.09 96.956% * 85.0570% (0.38 1.50 5.27) = 99.891% kept HB2 LYS+ 111 - QG2 VAL 107 5.65 +/- 0.57 3.025% * 2.9619% (0.98 0.02 0.02) = 0.109% HB2 GLN 17 - QG2 VAL 107 16.84 +/- 0.68 0.004% * 3.0217% (1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG2 VAL 107 16.58 +/- 0.70 0.004% * 1.8328% (0.61 0.02 0.02) = 0.000% QB GLU- 15 - QG2 VAL 107 18.21 +/- 0.45 0.002% * 3.0217% (1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QG2 VAL 107 15.45 +/- 0.65 0.006% * 0.5980% (0.20 0.02 0.02) = 0.000% HB ILE 19 - QG2 VAL 107 17.39 +/- 0.40 0.003% * 0.8402% (0.28 0.02 0.02) = 0.000% HB3 GLU- 25 - QG2 VAL 107 22.13 +/- 0.56 0.001% * 2.6667% (0.88 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.01 A, kept. Peak 3181 (0.59, 1.09, 22.46 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 2.31, residual support = 6.89: QD2 LEU 115 - QG1 VAL 107 2.01 +/- 0.21 99.613% * 96.7045% (0.84 2.31 6.89) = 99.997% kept QD1 LEU 63 - QG1 VAL 107 5.74 +/- 0.63 0.275% * 0.9580% (0.96 0.02 0.02) = 0.003% QD2 LEU 63 - QG1 VAL 107 6.77 +/- 0.35 0.089% * 0.1648% (0.16 0.02 0.02) = 0.000% QD1 LEU 104 - QG1 VAL 107 8.85 +/- 0.39 0.018% * 0.4304% (0.43 0.02 0.02) = 0.000% QD1 LEU 73 - QG1 VAL 107 11.81 +/- 0.38 0.003% * 0.9580% (0.96 0.02 0.02) = 0.000% QD2 LEU 80 - QG1 VAL 107 12.49 +/- 0.36 0.002% * 0.7843% (0.78 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 3182 (0.46, 1.15, 21.16 ppm): 1 chemical-shift based assignment, quality = 0.278, support = 0.02, residual support = 0.02: QG1 VAL 75 - QG2 VAL 107 9.42 +/- 0.60 100.000% *100.0000% (0.28 0.02 0.02) = 100.000% kept Distance limit 3.87 A violated in 20 structures by 5.55 A, eliminated. Peak unassigned. Peak 3183 (0.70, 1.15, 21.16 ppm): 2 chemical-shift based assignments, quality = 0.77, support = 0.0197, residual support = 0.0197: QD1 LEU 98 - QG2 VAL 107 8.90 +/- 0.37 96.732% * 67.5902% (0.78 0.02 0.02) = 98.406% kept QG2 ILE 19 - QG2 VAL 107 15.71 +/- 0.36 3.268% * 32.4098% (0.38 0.02 0.02) = 1.594% Distance limit 3.54 A violated in 20 structures by 5.36 A, eliminated. Peak unassigned. Peak 3184 (4.50, 1.15, 21.16 ppm): 4 chemical-shift based assignments, quality = 0.164, support = 3.61, residual support = 51.0: O T HA VAL 107 - QG2 VAL 107 2.39 +/- 0.14 99.983% * 94.5371% (0.16 3.61 50.96) = 100.000% kept HA PRO 52 - QG2 VAL 107 11.28 +/- 1.14 0.012% * 2.3093% (0.73 0.02 0.02) = 0.000% HA ALA 91 - QG2 VAL 107 13.04 +/- 0.66 0.005% * 1.0325% (0.32 0.02 0.02) = 0.000% HA TRP 27 - QG2 VAL 107 17.47 +/- 0.34 0.001% * 2.1211% (0.67 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 3185 (2.07, 1.09, 22.46 ppm): 7 chemical-shift based assignments, quality = 0.26, support = 0.0196, residual support = 4.65: HB VAL 108 - QG1 VAL 107 6.00 +/- 0.16 89.016% * 5.7697% (0.16 0.02 6.39) = 72.800% kept HB2 PRO 93 - QG1 VAL 107 9.86 +/- 0.55 4.824% * 23.3974% (0.67 0.02 0.02) = 16.000% kept HG2 PRO 58 - QG1 VAL 107 9.80 +/- 0.33 4.805% * 13.1658% (0.38 0.02 0.02) = 8.967% kept HG3 PRO 52 - QG1 VAL 107 13.55 +/- 1.22 0.790% * 13.1658% (0.38 0.02 0.02) = 1.474% HB2 ARG+ 54 - QG1 VAL 107 14.33 +/- 0.50 0.491% * 8.2699% (0.24 0.02 0.02) = 0.575% HB2 GLU- 14 - QG1 VAL 107 20.67 +/- 1.52 0.061% * 17.0752% (0.49 0.02 0.02) = 0.147% HG2 MET 11 - QG1 VAL 107 27.19 +/- 2.45 0.014% * 19.1562% (0.55 0.02 0.02) = 0.037% Distance limit 3.54 A violated in 20 structures by 2.36 A, eliminated. Peak unassigned. Peak 3186 (4.14, 1.09, 22.46 ppm): 6 chemical-shift based assignments, quality = 0.783, support = 1.3, residual support = 6.89: HA LEU 115 - QG1 VAL 107 2.08 +/- 0.20 99.230% * 93.0034% (0.78 1.30 6.89) = 99.987% kept HA GLU- 114 - QG1 VAL 107 4.73 +/- 0.36 0.768% * 1.5290% (0.84 0.02 5.27) = 0.013% HA1 GLY 101 - QG1 VAL 107 14.60 +/- 0.69 0.001% * 1.7942% (0.98 0.02 0.02) = 0.000% HA ALA 34 - QG1 VAL 107 16.11 +/- 0.27 0.001% * 1.7499% (0.96 0.02 0.02) = 0.000% HA ASN 28 - QG1 VAL 107 17.55 +/- 0.33 0.000% * 1.3292% (0.73 0.02 0.02) = 0.000% HA THR 26 - QG1 VAL 107 20.04 +/- 0.33 0.000% * 0.5943% (0.32 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 3187 (4.50, 1.09, 22.46 ppm): 4 chemical-shift based assignments, quality = 0.164, support = 3.63, residual support = 51.0: O T HA VAL 107 - QG1 VAL 107 2.41 +/- 0.10 99.992% * 94.5623% (0.16 3.63 50.96) = 100.000% kept HA PRO 52 - QG1 VAL 107 13.39 +/- 0.99 0.004% * 2.2987% (0.73 0.02 0.02) = 0.000% HA ALA 91 - QG1 VAL 107 14.16 +/- 0.30 0.003% * 1.0277% (0.32 0.02 0.02) = 0.000% HA TRP 27 - QG1 VAL 107 16.02 +/- 0.32 0.001% * 2.1113% (0.67 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 3188 (7.17, 1.09, 22.46 ppm): 4 chemical-shift based assignments, quality = 0.197, support = 0.0199, residual support = 0.726: QD PHE 59 - QG1 VAL 107 4.14 +/- 0.17 99.885% * 9.9652% (0.20 0.02 0.73) = 99.650% kept HH2 TRP 49 - QG1 VAL 107 15.85 +/- 1.15 0.035% * 46.4837% (0.92 0.02 0.02) = 0.162% HE21 GLN 30 - QG1 VAL 107 15.19 +/- 0.87 0.045% * 33.5858% (0.67 0.02 0.02) = 0.153% HD1 TRP 27 - QG1 VAL 107 15.64 +/- 0.32 0.035% * 9.9652% (0.20 0.02 0.02) = 0.035% Distance limit 3.37 A violated in 20 structures by 0.77 A, eliminated. Peak unassigned. Peak 3189 (7.02, 1.15, 21.16 ppm): 2 chemical-shift based assignments, quality = 0.882, support = 2.96, residual support = 29.6: QD PHE 95 - QG2 VAL 107 2.62 +/- 0.80 99.946% * 99.5832% (0.88 2.96 29.62) = 100.000% kept HN ALA 47 - QG2 VAL 107 10.79 +/- 0.47 0.054% * 0.4168% (0.55 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 3190 (8.40, 1.15, 21.16 ppm): 2 chemical-shift based assignments, quality = 0.783, support = 1.28, residual support = 6.89: HN LEU 115 - QG2 VAL 107 3.16 +/- 0.21 99.432% * 98.4573% (0.78 1.28 6.89) = 99.991% kept HN PHE 97 - QG2 VAL 107 7.65 +/- 0.34 0.568% * 1.5427% (0.78 0.02 2.49) = 0.009% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 3191 (9.15, 1.15, 21.16 ppm): 2 chemical-shift based assignments, quality = 0.278, support = 2.97, residual support = 6.39: HN VAL 108 - QG2 VAL 107 2.63 +/- 0.23 99.920% * 98.9688% (0.28 2.97 6.39) = 99.999% kept HN VAL 43 - QG2 VAL 107 8.80 +/- 0.30 0.080% * 1.0312% (0.43 0.02 0.02) = 0.001% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 3192 (9.57, 1.09, 22.46 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.52, residual support = 51.0: HN VAL 107 - QG1 VAL 107 2.67 +/- 0.25 99.996% * 99.4244% (0.98 3.52 50.96) = 100.000% kept HN GLY 51 - QG1 VAL 107 15.28 +/- 0.74 0.004% * 0.5756% (1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 3193 (9.18, 1.09, 22.46 ppm): 1 chemical-shift based assignment, quality = 0.43, support = 0.02, residual support = 0.02: HN VAL 43 - QG1 VAL 107 7.12 +/- 0.30 100.000% *100.0000% (0.43 0.02 0.02) = 100.000% kept Distance limit 3.71 A violated in 20 structures by 3.41 A, eliminated. Peak unassigned. Peak 3194 (8.75, 3.67, 43.34 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 1.89, residual support = 5.52: O HN ALA 110 - HA2 GLY 109 2.37 +/- 0.30 99.955% * 99.0155% (0.98 1.89 5.52) = 100.000% kept HN PHE 45 - HA2 GLY 109 11.34 +/- 1.16 0.045% * 0.9845% (0.92 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 3195 (8.62, 3.67, 43.34 ppm): 3 chemical-shift based assignments, quality = 0.236, support = 2.08, residual support = 9.09: O HN GLY 109 - HA2 GLY 109 2.88 +/- 0.20 99.994% * 92.8617% (0.24 2.08 9.09) = 100.000% kept HN GLN 90 - HA2 GLY 109 15.08 +/- 1.05 0.005% * 3.3464% (0.88 0.02 0.02) = 0.000% HN ILE 103 - HA2 GLY 109 18.60 +/- 0.36 0.001% * 3.7919% (1.00 0.02 0.02) = 0.000% Distance limit 3.69 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 = 0.278, support = 3.63, residual support = 59.1: O HN VAL 108 - HB VAL 108 2.47 +/- 0.06 99.996% * 99.1555% (0.28 3.63 59.13) = 100.000% kept HN VAL 43 - HB VAL 108 13.22 +/- 0.47 0.004% * 0.8445% (0.43 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 3197 (8.63, 0.89, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.676, support = 0.0196, residual support = 0.0196: HN GLN 90 - QG1 VAL 108 10.07 +/- 0.99 78.507% * 45.8062% (0.73 0.02 0.02) = 86.062% kept HN ILE 103 - QG1 VAL 108 12.96 +/- 0.90 18.334% * 27.0969% (0.43 0.02 0.02) = 11.889% kept HN SER 82 - QG1 VAL 108 17.33 +/- 0.86 3.159% * 27.0969% (0.43 0.02 0.02) = 2.049% Distance limit 3.86 A violated in 20 structures by 5.85 A, eliminated. Peak unassigned. Peak 3198 (9.15, 0.89, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.278, support = 3.93, residual support = 59.1: HN VAL 108 - QG1 VAL 108 3.72 +/- 0.08 99.877% * 99.2206% (0.28 3.93 59.13) = 99.999% kept HN VAL 43 - QG1 VAL 108 11.52 +/- 0.84 0.123% * 0.7794% (0.43 0.02 0.02) = 0.001% Distance limit 4.38 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 = 0.278, support = 3.63, residual support = 59.1: HN VAL 108 - QG2 VAL 108 2.96 +/- 0.16 99.938% * 99.1555% (0.28 3.63 59.13) = 99.999% kept HN VAL 43 - QG2 VAL 108 10.33 +/- 1.03 0.062% * 0.8445% (0.43 0.02 0.02) = 0.001% Distance limit 3.48 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 = 0.586, support = 0.0196, residual support = 0.0196: HN SER 117 - QG2 VAL 108 10.64 +/- 0.57 91.848% * 30.9580% (0.61 0.02 0.02) = 93.075% kept HN SER 82 - QG2 VAL 108 16.81 +/- 1.18 6.849% * 21.9251% (0.43 0.02 0.02) = 4.915% kept HN GLY 16 - QG2 VAL 108 21.86 +/- 0.80 1.303% * 47.1169% (0.92 0.02 0.02) = 2.009% Distance limit 4.60 A violated in 20 structures by 5.91 A, eliminated. Peak unassigned. Peak 3201 (5.58, 0.89, 21.81 ppm): 1 chemical-shift based assignment, quality = 0.546, support = 0.02, residual support = 0.02: HA LEU 73 - QG1 VAL 108 18.55 +/- 0.83 100.000% *100.0000% (0.55 0.02 0.02) = 100.000% kept Distance limit 4.11 A violated in 20 structures by 14.43 A, eliminated. Peak unassigned. Peak 3202 (5.60, 1.03, 20.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3203 (1.35, 1.53, 33.52 ppm): 9 chemical-shift based assignments, quality = 0.43, support = 5.69, residual support = 309.4: O HG2 LYS+ 111 - HB3 LYS+ 111 2.31 +/- 0.03 99.987% * 95.0884% (0.43 5.69 309.39) = 100.000% kept HB3 PRO 93 - HB3 LYS+ 111 12.44 +/- 1.74 0.006% * 0.4720% (0.61 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 111 13.43 +/- 0.78 0.003% * 0.7743% (1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LYS+ 111 13.86 +/- 0.37 0.002% * 0.7183% (0.92 0.02 0.02) = 0.000% QB ALA 84 - HB3 LYS+ 111 17.91 +/- 0.80 0.000% * 0.5190% (0.67 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 111 19.28 +/- 0.62 0.000% * 0.7439% (0.96 0.02 0.02) = 0.000% HG LEU 98 - HB3 LYS+ 111 19.73 +/- 0.95 0.000% * 0.6500% (0.84 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LYS+ 111 22.27 +/- 0.84 0.000% * 0.6091% (0.78 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 LYS+ 111 27.60 +/- 0.62 0.000% * 0.4249% (0.55 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 3204 (1.16, 1.53, 33.52 ppm): 3 chemical-shift based assignments, quality = 0.545, support = 0.02, residual support = 0.02: QG2 VAL 107 - HB3 LYS+ 111 5.16 +/- 0.75 99.730% * 30.7330% (0.55 0.02 0.02) = 99.756% kept HG13 ILE 103 - HB3 LYS+ 111 16.96 +/- 0.77 0.091% * 55.9992% (1.00 0.02 0.02) = 0.167% HG2 LYS+ 121 - HB3 LYS+ 111 15.61 +/- 0.32 0.178% * 13.2678% (0.24 0.02 0.02) = 0.077% Distance limit 3.33 A violated in 20 structures by 1.84 A, eliminated. Peak unassigned. Peak 3205 (4.53, 1.53, 33.52 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 6.62, residual support = 309.4: O HA LYS+ 111 - HB3 LYS+ 111 2.93 +/- 0.16 99.980% * 99.9352% (0.92 6.62 309.39) = 100.000% kept HA PRO 52 - HB3 LYS+ 111 12.45 +/- 1.28 0.020% * 0.0648% (0.20 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 3206 (7.57, 1.53, 33.52 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 4.5, residual support = 309.4: O HN LYS+ 111 - HB3 LYS+ 111 2.72 +/- 0.43 100.000% * 98.6664% (0.49 4.50 309.39) = 100.000% kept HN ALA 84 - HB3 LYS+ 111 22.90 +/- 0.91 0.000% * 0.4381% (0.49 0.02 0.02) = 0.000% HE21 GLN 32 - HB3 LYS+ 111 34.44 +/- 1.27 0.000% * 0.8955% (1.00 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 3207 (7.58, 2.02, 33.52 ppm): 10 chemical-shift based assignments, quality = 0.995, support = 6.47, residual support = 309.4: O HN LYS+ 111 - HB2 LYS+ 111 3.35 +/- 0.52 99.571% * 99.0976% (1.00 6.47 309.39) = 100.000% kept HN ILE 56 - HB2 LYS+ 111 9.85 +/- 0.45 0.187% * 0.2053% (0.67 0.02 2.30) = 0.000% HN LEU 63 - HB2 LYS+ 111 13.75 +/- 0.38 0.028% * 0.1498% (0.49 0.02 0.02) = 0.000% HE21 GLN 32 - HG3 GLN 30 10.30 +/- 1.00 0.177% * 0.0122% (0.04 0.02 2.37) = 0.000% HN ALA 84 - HG3 GLN 30 13.71 +/- 0.94 0.029% * 0.0250% (0.08 0.02 0.02) = 0.000% HN ALA 84 - HB2 LYS+ 111 23.57 +/- 0.73 0.001% * 0.3062% (1.00 0.02 0.02) = 0.000% HN LEU 63 - HG3 GLN 30 18.34 +/- 0.84 0.005% * 0.0122% (0.04 0.02 0.02) = 0.000% HN ILE 56 - HG3 GLN 30 24.04 +/- 1.04 0.001% * 0.0168% (0.05 0.02 0.02) = 0.000% HE21 GLN 32 - HB2 LYS+ 111 34.89 +/- 1.01 0.000% * 0.1498% (0.49 0.02 0.02) = 0.000% HN LYS+ 111 - HG3 GLN 30 26.05 +/- 1.43 0.001% * 0.0250% (0.08 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 3208 (7.61, 1.33, 24.92 ppm): 4 chemical-shift based assignments, quality = 0.229, support = 0.0199, residual support = 1.95: HN ILE 56 - HG2 LYS+ 111 10.46 +/- 0.46 91.211% * 8.6591% (0.20 0.02 2.30) = 84.702% kept HN LEU 63 - HG2 LYS+ 111 15.84 +/- 0.49 7.941% * 14.2052% (0.32 0.02 0.02) = 12.097% kept HZ2 TRP 87 - HG2 LYS+ 111 23.58 +/- 1.06 0.758% * 34.2472% (0.78 0.02 0.02) = 2.786% kept HD21 ASN 28 - HG2 LYS+ 111 33.33 +/- 0.62 0.090% * 42.8886% (0.98 0.02 0.02) = 0.415% Distance limit 4.21 A violated in 20 structures by 6.10 A, eliminated. Peak unassigned. Peak 3209 (7.59, 1.22, 24.92 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 5.99, residual support = 309.4: HN LYS+ 111 - HG3 LYS+ 111 3.57 +/- 0.23 99.483% * 97.7644% (0.38 5.99 309.39) = 99.996% kept HN ILE 56 - HG3 LYS+ 111 8.83 +/- 0.47 0.491% * 0.8026% (0.92 0.02 2.30) = 0.004% HN LEU 63 - HG3 LYS+ 111 15.05 +/- 0.59 0.025% * 0.8651% (1.00 0.02 0.02) = 0.000% HN ALA 84 - HG3 LYS+ 111 23.66 +/- 0.76 0.001% * 0.3263% (0.38 0.02 0.02) = 0.000% HD21 ASN 28 - HG3 LYS+ 111 32.51 +/- 0.56 0.000% * 0.2417% (0.28 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 3210 (8.52, 1.22, 24.92 ppm): 2 chemical-shift based assignments, quality = 0.761, support = 0.02, residual support = 0.02: HN VAL 75 - HG3 LYS+ 111 19.66 +/- 0.67 69.691% * 38.2252% (0.61 0.02 0.02) = 58.725% kept HN ASP- 78 - HG3 LYS+ 111 22.60 +/- 0.73 30.309% * 61.7748% (0.98 0.02 0.02) = 41.275% kept Distance limit 4.09 A violated in 20 structures by 14.42 A, eliminated. Peak unassigned. Peak 3211 (1.99, 3.46, 61.33 ppm): 5 chemical-shift based assignments, quality = 0.546, support = 0.75, residual support = 2.23: T HB2 LEU 115 - HA LYS+ 112 2.44 +/- 0.52 98.204% * 89.4080% (0.55 0.75 2.23) = 99.955% kept QB GLU- 114 - HA LYS+ 112 5.33 +/- 0.42 1.514% * 2.1252% (0.49 0.02 0.02) = 0.037% HG3 PRO 58 - HA LYS+ 112 7.30 +/- 0.43 0.280% * 2.6482% (0.61 0.02 0.02) = 0.008% HG2 PRO 68 - HA LYS+ 112 18.01 +/- 0.57 0.001% * 3.1704% (0.73 0.02 0.02) = 0.000% HB ILE 19 - HA LYS+ 112 20.00 +/- 0.42 0.001% * 2.6482% (0.61 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 3212 (0.80, 3.46, 61.33 ppm): 3 chemical-shift based assignments, quality = 0.667, support = 1.22, residual support = 6.83: T QD1 ILE 56 - HA LYS+ 112 2.29 +/- 0.40 99.995% * 97.3457% (0.67 1.22 6.83) = 100.000% kept HG3 LYS+ 121 - HA LYS+ 112 13.88 +/- 0.44 0.003% * 1.9914% (0.84 0.02 0.02) = 0.000% QD2 LEU 73 - HA LYS+ 112 14.63 +/- 0.73 0.002% * 0.6629% (0.28 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 3213 (7.32, 3.46, 61.33 ppm): 4 chemical-shift based assignments, quality = 0.418, support = 0.02, residual support = 0.02: QE PHE 95 - HA LYS+ 112 5.16 +/- 0.27 91.252% * 11.8199% (0.28 0.02 0.02) = 76.685% kept QD PHE 55 - HA LYS+ 112 7.98 +/- 0.84 8.701% * 37.5167% (0.88 0.02 0.02) = 23.208% kept HE3 TRP 27 - HA LYS+ 112 19.33 +/- 0.29 0.034% * 40.6414% (0.96 0.02 0.02) = 0.098% HN THR 23 - HA LYS+ 112 22.79 +/- 0.41 0.013% * 10.0220% (0.24 0.02 0.02) = 0.009% Distance limit 3.93 A violated in 20 structures by 1.15 A, eliminated. Peak unassigned. Peak 3214 (8.48, 3.46, 61.33 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 5.73, residual support = 202.9: O HN LYS+ 112 - HA LYS+ 112 2.76 +/- 0.04 99.993% * 99.2184% (0.84 5.73 202.89) = 100.000% kept HN LYS+ 74 - HA LYS+ 112 17.84 +/- 0.48 0.001% * 0.3010% (0.73 0.02 0.02) = 0.000% HN THR 46 - HA LYS+ 112 13.99 +/- 0.32 0.006% * 0.0682% (0.16 0.02 0.02) = 0.000% HN MET 11 - HA LYS+ 112 32.17 +/- 3.21 0.000% * 0.4124% (1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 3215 (8.51, 0.36, 25.56 ppm): 2 chemical-shift based assignments, quality = 0.135, support = 6.13, residual support = 202.9: HN LYS+ 112 - HG2 LYS+ 112 3.84 +/- 0.17 99.993% * 98.7002% (0.14 6.13 202.89) = 100.000% kept HN ASP- 78 - HG2 LYS+ 112 19.27 +/- 0.59 0.007% * 1.2998% (0.55 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 3216 (7.27, 0.36, 25.56 ppm): 4 chemical-shift based assignments, quality = 0.29, support = 0.213, residual support = 0.328: HN PHE 59 - HG2 LYS+ 112 3.74 +/- 0.58 97.202% * 15.7810% (0.24 0.20 0.33) = 90.068% kept QE PHE 59 - HG2 LYS+ 112 7.11 +/- 1.08 2.163% * 77.6553% (0.78 0.30 0.33) = 9.861% kept HN LYS+ 66 - HG2 LYS+ 112 11.80 +/- 0.48 0.120% * 5.4838% (0.84 0.02 0.02) = 0.039% QD PHE 60 - HG2 LYS+ 112 9.05 +/- 0.73 0.515% * 1.0798% (0.16 0.02 0.02) = 0.033% Distance limit 4.35 A violated in 2 structures by 0.06 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3217 (2.45, 0.36, 25.56 ppm): 5 chemical-shift based assignments, quality = 0.979, support = 0.02, residual support = 1.5: HB3 ASP- 62 - HG2 LYS+ 112 5.79 +/- 0.19 99.639% * 36.7011% (0.98 0.02 1.50) = 99.838% kept HG3 MET 96 - HG2 LYS+ 112 15.13 +/- 1.11 0.329% * 16.0837% (0.43 0.02 0.02) = 0.144% HB3 ASP- 86 - HG2 LYS+ 112 23.67 +/- 1.33 0.022% * 24.9733% (0.67 0.02 0.02) = 0.015% HG2 GLU- 29 - HG2 LYS+ 112 30.32 +/- 1.15 0.005% * 16.0837% (0.43 0.02 0.02) = 0.002% HG2 GLU- 36 - HG2 LYS+ 112 29.76 +/- 1.93 0.006% * 6.1583% (0.16 0.02 0.02) = 0.001% Distance limit 4.06 A violated in 20 structures by 1.73 A, eliminated. Peak unassigned. Peak 3218 (2.45, 1.05, 25.56 ppm): 5 chemical-shift based assignments, quality = 0.978, support = 0.0199, residual support = 1.5: HB3 ASP- 62 - HG3 LYS+ 112 6.12 +/- 0.08 99.425% * 36.7011% (0.98 0.02 1.50) = 99.741% kept HG3 MET 96 - HG3 LYS+ 112 14.71 +/- 0.59 0.527% * 16.0837% (0.43 0.02 0.02) = 0.232% HB3 ASP- 86 - HG3 LYS+ 112 23.25 +/- 0.63 0.033% * 24.9733% (0.67 0.02 0.02) = 0.023% HG2 GLU- 29 - HG3 LYS+ 112 30.17 +/- 0.47 0.007% * 16.0837% (0.43 0.02 0.02) = 0.003% HG2 GLU- 36 - HG3 LYS+ 112 29.79 +/- 1.39 0.008% * 6.1583% (0.16 0.02 0.02) = 0.001% Distance limit 4.23 A violated in 20 structures by 1.89 A, eliminated. Peak unassigned. Peak 3219 (7.36, 1.05, 25.56 ppm): 4 chemical-shift based assignments, quality = 0.64, support = 0.0198, residual support = 0.0198: HN LEU 67 - HG3 LYS+ 112 13.53 +/- 0.39 73.266% * 14.8187% (0.43 0.02 0.02) = 56.255% kept HD1 TRP 49 - HG3 LYS+ 112 16.43 +/- 0.73 23.460% * 31.8453% (0.92 0.02 0.02) = 38.709% kept HD2 HIS 22 - HG3 LYS+ 112 24.18 +/- 0.46 2.267% * 34.4977% (1.00 0.02 0.02) = 4.052% kept HD21 ASN 35 - HG3 LYS+ 112 27.76 +/- 0.97 1.008% * 18.8383% (0.55 0.02 0.02) = 0.984% Distance limit 4.50 A violated in 20 structures by 8.36 A, eliminated. Peak unassigned. Peak 3220 (8.51, 1.05, 25.56 ppm): 2 chemical-shift based assignments, quality = 0.135, support = 5.82, residual support = 202.9: HN LYS+ 112 - HG3 LYS+ 112 3.44 +/- 0.12 99.996% * 98.6323% (0.14 5.82 202.89) = 100.000% kept HN ASP- 78 - HG3 LYS+ 112 18.73 +/- 0.46 0.004% * 1.3677% (0.55 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 3221 (2.45, 1.20, 29.98 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 0.75, residual support = 1.5: HB3 ASP- 62 - HD2 LYS+ 112 3.76 +/- 0.07 99.977% * 95.6030% (0.98 0.75 1.50) = 100.000% kept T HG3 MET 96 - HD2 LYS+ 112 15.52 +/- 0.59 0.021% * 1.1172% (0.43 0.02 0.02) = 0.000% HB3 ASP- 86 - HD2 LYS+ 112 23.58 +/- 0.65 0.002% * 1.7348% (0.67 0.02 0.02) = 0.000% HG2 GLU- 29 - HD2 LYS+ 112 29.29 +/- 0.48 0.000% * 1.1172% (0.43 0.02 0.02) = 0.000% HG2 GLU- 36 - HD2 LYS+ 112 28.71 +/- 1.46 0.001% * 0.4278% (0.16 0.02 0.02) = 0.000% Distance limit 3.88 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 = 0.691, support = 5.13, residual support = 202.9: O HG2 LYS+ 112 - HD3 LYS+ 112 2.40 +/- 0.03 99.973% * 99.0814% (0.69 5.13 202.89) = 100.000% kept QG1 VAL 42 - HD3 LYS+ 112 9.73 +/- 0.50 0.024% * 0.4834% (0.87 0.02 0.02) = 0.000% QB ALA 47 - HD3 LYS+ 112 13.58 +/- 0.57 0.003% * 0.4352% (0.78 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 3223 (2.45, 1.11, 29.98 ppm): 5 chemical-shift based assignments, quality = 0.865, support = 0.75, residual support = 1.5: HB3 ASP- 62 - HD3 LYS+ 112 4.13 +/- 0.08 99.971% * 95.6030% (0.87 0.75 1.50) = 100.000% kept HG3 MET 96 - HD3 LYS+ 112 16.39 +/- 0.51 0.026% * 1.1172% (0.38 0.02 0.02) = 0.000% HB3 ASP- 86 - HD3 LYS+ 112 24.73 +/- 0.79 0.002% * 1.7348% (0.59 0.02 0.02) = 0.000% HG2 GLU- 29 - HD3 LYS+ 112 30.39 +/- 0.61 0.001% * 1.1172% (0.38 0.02 0.02) = 0.000% HG2 GLU- 36 - HD3 LYS+ 112 29.40 +/- 1.54 0.001% * 0.4278% (0.15 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.01 A, kept. Peak 3224 (0.36, 2.43, 41.54 ppm): 3 chemical-shift based assignments, quality = 0.522, support = 4.1, residual support = 202.9: O HG2 LYS+ 112 - QE LYS+ 112 3.37 +/- 0.04 99.484% * 98.8535% (0.52 4.10 202.89) = 99.997% kept QG1 VAL 42 - QE LYS+ 112 8.88 +/- 1.32 0.460% * 0.6033% (0.65 0.02 0.02) = 0.003% QB ALA 47 - QE LYS+ 112 11.84 +/- 0.60 0.056% * 0.5432% (0.59 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 3225 (0.77, 2.43, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.157, support = 0.908, residual support = 6.83: QD1 ILE 56 - QE LYS+ 112 3.84 +/- 0.14 99.786% * 81.1624% (0.16 0.91 6.83) = 99.990% kept QD2 LEU 73 - QE LYS+ 112 13.02 +/- 1.18 0.080% * 4.5995% (0.40 0.02 0.02) = 0.005% QG1 VAL 43 - QE LYS+ 112 12.57 +/- 1.23 0.100% * 2.8461% (0.25 0.02 0.02) = 0.004% QG1 VAL 41 - QE LYS+ 112 15.32 +/- 1.32 0.030% * 5.0579% (0.44 0.02 0.02) = 0.002% HG LEU 31 - QE LYS+ 112 21.01 +/- 1.29 0.004% * 6.3341% (0.56 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 1 structures by 0.02 A, kept. Peak 3226 (1.06, 2.43, 41.54 ppm): 3 chemical-shift based assignments, quality = 0.616, support = 3.37, residual support = 202.9: O HG3 LYS+ 112 - QE LYS+ 112 2.54 +/- 0.07 97.844% * 99.1534% (0.62 3.37 202.89) = 99.989% kept HG LEU 63 - QE LYS+ 112 6.00 +/- 1.51 2.155% * 0.4987% (0.52 0.02 0.02) = 0.011% QG2 VAL 24 - QE LYS+ 112 19.52 +/- 1.16 0.001% * 0.3479% (0.36 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 3227 (1.14, 2.43, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.22, support = 0.0193, residual support = 0.0193: QG2 VAL 107 - QE LYS+ 112 6.68 +/- 1.07 67.986% * 12.0841% (0.22 0.02 0.02) = 63.450% kept HG13 ILE 119 - QE LYS+ 112 7.81 +/- 1.75 30.427% * 13.9697% (0.25 0.02 0.02) = 32.827% kept QB ALA 20 - QE LYS+ 112 14.85 +/- 0.42 0.787% * 37.0360% (0.66 0.02 0.02) = 2.252% HG2 LYS+ 121 - QE LYS+ 112 14.26 +/- 1.84 0.736% * 24.8260% (0.44 0.02 0.02) = 1.411% HB3 LEU 31 - QE LYS+ 112 21.90 +/- 1.36 0.064% * 12.0841% (0.22 0.02 0.02) = 0.060% Distance limit 3.36 A violated in 20 structures by 2.91 A, eliminated. Peak unassigned. Peak 3228 (7.33, 2.43, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.59, support = 0.0197, residual support = 0.0197: QE PHE 95 - QE LYS+ 112 6.43 +/- 0.90 67.406% * 26.6510% (0.64 0.02 0.02) = 74.192% kept QD PHE 55 - QE LYS+ 112 7.75 +/- 0.82 28.801% * 20.2433% (0.48 0.02 0.02) = 24.079% kept HN LEU 67 - QE LYS+ 112 10.82 +/- 1.22 3.551% * 10.4628% (0.25 0.02 0.02) = 1.534% HE3 TRP 27 - QE LYS+ 112 17.54 +/- 0.96 0.168% * 16.9086% (0.40 0.02 0.02) = 0.117% HN THR 23 - QE LYS+ 112 20.15 +/- 0.65 0.073% * 25.7343% (0.62 0.02 0.02) = 0.078% Distance limit 4.05 A violated in 20 structures by 1.93 A, eliminated. Peak unassigned. Peak 3230 (8.17, 2.68, 39.79 ppm): 5 chemical-shift based assignments, quality = 0.667, support = 3.23, residual support = 16.1: HN GLU- 114 - QB ASP- 113 2.47 +/- 0.16 98.777% * 98.1708% (0.67 3.23 16.10) = 99.990% kept HN GLN 116 - QB ASP- 113 5.36 +/- 0.08 1.009% * 0.8722% (0.96 0.02 1.49) = 0.009% HN THR 118 - QB ASP- 113 7.00 +/- 0.22 0.202% * 0.5533% (0.61 0.02 0.02) = 0.001% HN PHE 60 - QB ASP- 113 11.30 +/- 0.15 0.012% * 0.2537% (0.28 0.02 0.02) = 0.000% HN LEU 71 - QB ASP- 113 20.80 +/- 0.31 0.000% * 0.1500% (0.16 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 3231 (8.43, 2.68, 39.79 ppm): 1 chemical-shift based assignment, quality = 0.956, support = 2.91, residual support = 12.7: O HN ASP- 113 - QB ASP- 113 2.07 +/- 0.07 100.000% *100.0000% (0.96 2.91 12.73) = 100.000% kept Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 3232 (1.74, 4.37, 57.38 ppm): 2 chemical-shift based assignments, quality = 0.614, support = 0.02, residual support = 0.02: HB ILE 89 - HA ASP- 113 22.74 +/- 0.42 32.554% * 77.9886% (0.84 0.02 0.02) = 63.102% kept T HB3 LYS+ 99 - HA ASP- 113 20.12 +/- 0.69 67.446% * 22.0114% (0.24 0.02 0.02) = 36.898% kept Distance limit 3.91 A violated in 20 structures by 14.92 A, eliminated. Peak unassigned. Peak 3233 (8.17, 4.14, 59.59 ppm): 10 chemical-shift based assignments, quality = 0.62, support = 4.13, residual support = 39.2: O HN GLU- 114 - HA GLU- 114 2.84 +/- 0.02 60.660% * 32.0449% (0.67 3.86 39.14) = 81.623% kept O HN GLN 116 - HA LEU 115 3.64 +/- 0.00 13.907% * 22.3541% (0.28 6.53 55.56) = 13.054% kept HN GLN 116 - HA GLU- 114 4.72 +/- 0.14 2.976% * 33.5127% (0.96 2.82 0.43) = 4.188% kept HN GLU- 114 - HA LEU 115 4.96 +/- 0.07 2.169% * 11.7523% (0.19 4.92 19.01) = 1.071% HN THR 118 - HA GLU- 114 4.19 +/- 0.22 6.203% * 0.1508% (0.61 0.02 0.02) = 0.039% HN THR 118 - HA LEU 115 3.66 +/- 0.19 13.902% * 0.0434% (0.17 0.02 0.02) = 0.025% HN PHE 60 - HA LEU 115 7.62 +/- 0.27 0.169% * 0.0199% (0.08 0.02 0.02) = 0.000% HN PHE 60 - HA GLU- 114 11.73 +/- 0.22 0.012% * 0.0691% (0.28 0.02 0.02) = 0.000% HN LEU 71 - HA GLU- 114 20.42 +/- 0.36 0.000% * 0.0409% (0.16 0.02 0.02) = 0.000% HN LEU 71 - HA LEU 115 17.14 +/- 0.30 0.001% * 0.0118% (0.05 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 3234 (8.40, 4.14, 59.59 ppm): 4 chemical-shift based assignments, quality = 0.416, support = 6.76, residual support = 142.3: O HN LEU 115 - HA LEU 115 2.77 +/- 0.03 81.815% * 29.7202% (0.23 7.60 206.50) = 65.752% kept O HN LEU 115 - HA GLU- 114 3.56 +/- 0.03 18.112% * 69.9297% (0.78 5.14 19.01) = 34.248% kept HN PHE 97 - HA LEU 115 9.20 +/- 0.35 0.063% * 0.0782% (0.23 0.02 0.02) = 0.000% HN PHE 97 - HA GLU- 114 12.57 +/- 0.44 0.010% * 0.2719% (0.78 0.02 0.02) = 0.000% Distance limit 3.52 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 = 0.616, support = 3.92, residual support = 39.1: O HN GLU- 114 - QB GLU- 114 2.24 +/- 0.19 98.593% * 98.4887% (0.62 3.92 39.14) = 99.992% kept HN GLN 116 - QB GLU- 114 5.32 +/- 0.18 0.582% * 0.7206% (0.88 0.02 0.43) = 0.004% HN THR 118 - QB GLU- 114 5.29 +/- 0.30 0.815% * 0.4572% (0.56 0.02 0.02) = 0.004% HN PHE 60 - QB GLU- 114 10.72 +/- 0.30 0.009% * 0.2096% (0.26 0.02 0.02) = 0.000% HN LEU 71 - QB GLU- 114 19.37 +/- 0.31 0.000% * 0.1240% (0.15 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 3236 (8.40, 2.00, 29.90 ppm): 2 chemical-shift based assignments, quality = 0.723, support = 5.17, residual support = 19.0: HN LEU 115 - QB GLU- 114 3.05 +/- 0.28 99.946% * 99.6145% (0.72 5.17 19.01) = 100.000% kept HN PHE 97 - QB GLU- 114 11.15 +/- 0.43 0.054% * 0.3855% (0.72 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.01 A, kept. Peak 3237 (8.17, 2.31, 37.32 ppm): 5 chemical-shift based assignments, quality = 0.692, support = 4.03, residual support = 35.2: HN GLU- 114 - QG GLU- 114 3.42 +/- 0.75 68.879% * 46.2091% (0.66 4.11 39.14) = 89.747% kept HN GLN 116 - QG GLU- 114 5.17 +/- 0.28 6.711% * 53.4376% (0.95 3.32 0.43) = 10.113% kept HN THR 118 - QG GLU- 114 4.47 +/- 0.41 24.266% * 0.2043% (0.60 0.02 0.02) = 0.140% HN PHE 60 - QG GLU- 114 9.96 +/- 0.44 0.139% * 0.0936% (0.28 0.02 0.02) = 0.000% HN LEU 71 - QG GLU- 114 18.17 +/- 0.45 0.004% * 0.0554% (0.16 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.03 A, kept. Peak 3238 (8.38, 2.31, 37.32 ppm): 4 chemical-shift based assignments, quality = 0.164, support = 5.72, residual support = 19.0: HN LEU 115 - QG GLU- 114 3.12 +/- 0.55 99.784% * 97.3449% (0.16 5.72 19.01) = 99.999% kept HN PHE 97 - QG GLU- 114 9.51 +/- 0.66 0.214% * 0.3404% (0.16 0.02 0.02) = 0.001% HN ASN 35 - QG GLU- 114 21.91 +/- 0.55 0.001% * 0.4880% (0.23 0.02 0.02) = 0.000% HN ALA 12 - QG GLU- 114 29.74 +/- 1.68 0.000% * 1.8267% (0.88 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 3239 (1.10, 2.31, 37.32 ppm): 3 chemical-shift based assignments, quality = 0.951, support = 0.783, residual support = 5.27: QG1 VAL 107 - QG GLU- 114 2.68 +/- 0.45 99.831% * 96.1421% (0.95 0.78 5.27) = 99.997% kept HD3 LYS+ 112 - QG GLU- 114 8.84 +/- 0.66 0.167% * 1.7129% (0.66 0.02 0.02) = 0.003% QG1 VAL 24 - QG GLU- 114 18.17 +/- 0.99 0.001% * 2.1450% (0.83 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 3240 (1.14, 2.00, 29.90 ppm): 5 chemical-shift based assignments, quality = 0.3, support = 1.5, residual support = 5.27: T QG2 VAL 107 - QB GLU- 114 3.04 +/- 0.09 99.765% * 91.1573% (0.30 1.50 5.27) = 99.996% kept HG13 ILE 119 - QB GLU- 114 8.92 +/- 0.54 0.171% * 1.4051% (0.35 0.02 0.02) = 0.003% HG2 LYS+ 121 - QB GLU- 114 10.55 +/- 0.47 0.060% * 2.4970% (0.62 0.02 0.02) = 0.002% QB ALA 20 - QB GLU- 114 18.35 +/- 0.41 0.002% * 3.7251% (0.92 0.02 0.02) = 0.000% HB3 LEU 31 - QB GLU- 114 21.60 +/- 0.39 0.001% * 1.2154% (0.30 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 3243 (4.12, 1.46, 42.01 ppm): 7 chemical-shift based assignments, quality = 0.835, support = 6.53, residual support = 206.5: O HA LEU 115 - HB3 LEU 115 2.91 +/- 0.05 98.507% * 98.8649% (0.84 6.53 206.50) = 99.999% kept HA GLU- 114 - HB3 LEU 115 5.97 +/- 0.37 1.458% * 0.0596% (0.16 0.02 19.01) = 0.001% HA ARG+ 54 - HB3 LEU 115 11.19 +/- 0.47 0.032% * 0.2417% (0.67 0.02 0.02) = 0.000% HA ALA 124 - HB3 LEU 115 17.54 +/- 0.75 0.002% * 0.1764% (0.49 0.02 0.02) = 0.000% HA ALA 34 - HB3 LEU 115 21.66 +/- 0.70 0.001% * 0.2198% (0.61 0.02 0.02) = 0.000% HA ASN 28 - HB3 LEU 115 23.53 +/- 0.72 0.000% * 0.3199% (0.88 0.02 0.02) = 0.000% HA1 GLY 101 - HB3 LEU 115 21.94 +/- 1.02 0.001% * 0.1177% (0.32 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 3244 (0.44, 1.46, 42.01 ppm): 2 chemical-shift based assignments, quality = 0.726, support = 6.31, residual support = 206.5: O QD1 LEU 115 - HB3 LEU 115 2.31 +/- 0.34 99.987% * 99.5842% (0.73 6.31 206.50) = 100.000% kept QG1 VAL 75 - HB3 LEU 115 11.55 +/- 1.11 0.013% * 0.4158% (0.96 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 3245 (0.57, 1.46, 42.01 ppm): 4 chemical-shift based assignments, quality = 0.193, support = 5.79, residual support = 193.3: O QD2 LEU 115 - HB3 LEU 115 2.77 +/- 0.25 92.880% * 49.0498% (0.16 6.07 206.50) = 93.610% kept QD1 LEU 63 - HB3 LEU 115 4.57 +/- 0.67 6.265% * 49.5339% (0.61 1.66 0.11) = 6.376% kept QD2 LEU 63 - HB3 LEU 115 6.48 +/- 0.67 0.852% * 0.8206% (0.84 0.02 0.11) = 0.014% QD1 LEU 73 - HB3 LEU 115 15.17 +/- 0.65 0.004% * 0.5958% (0.61 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 3246 (8.17, 1.46, 42.01 ppm): 5 chemical-shift based assignments, quality = 0.956, support = 7.19, residual support = 55.6: HN GLN 116 - HB3 LEU 115 2.63 +/- 0.17 94.305% * 99.5034% (0.96 7.19 55.56) = 99.989% kept HN GLU- 114 - HB3 LEU 115 4.93 +/- 0.55 3.446% * 0.1930% (0.67 0.02 19.01) = 0.007% HN THR 118 - HB3 LEU 115 5.32 +/- 0.23 1.465% * 0.1755% (0.61 0.02 0.02) = 0.003% HN PHE 60 - HB3 LEU 115 6.06 +/- 0.57 0.783% * 0.0805% (0.28 0.02 0.02) = 0.001% HN LEU 71 - HB3 LEU 115 17.52 +/- 0.67 0.001% * 0.0476% (0.16 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 3247 (8.40, 1.46, 42.01 ppm): 2 chemical-shift based assignments, quality = 0.783, support = 7.45, residual support = 206.5: O HN LEU 115 - HB3 LEU 115 2.74 +/- 0.50 99.966% * 99.7323% (0.78 7.45 206.50) = 100.000% kept HN PHE 97 - HB3 LEU 115 11.40 +/- 0.57 0.034% * 0.2677% (0.78 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 3248 (3.47, 1.98, 42.01 ppm): 1 chemical-shift based assignment, quality = 0.43, support = 0.75, residual support = 2.23: T HA LYS+ 112 - HB2 LEU 115 2.44 +/- 0.52 100.000% *100.0000% (0.43 0.75 2.23) = 100.000% kept Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 3249 (7.33, 1.98, 42.01 ppm): 5 chemical-shift based assignments, quality = 0.956, support = 1.5, residual support = 10.3: QE PHE 95 - HB2 LEU 115 3.93 +/- 0.14 99.240% * 96.4603% (0.96 1.50 10.28) = 99.993% kept QD PHE 55 - HB2 LEU 115 9.32 +/- 0.65 0.651% * 0.9769% (0.73 0.02 0.02) = 0.007% HN LEU 67 - HB2 LEU 115 13.09 +/- 1.26 0.092% * 0.5049% (0.38 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 LEU 115 17.62 +/- 0.59 0.013% * 0.8160% (0.61 0.02 0.02) = 0.000% HN THR 23 - HB2 LEU 115 21.42 +/- 0.62 0.004% * 1.2419% (0.92 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 1 structures by 0.08 A, kept. Peak 3250 (8.18, 1.98, 42.01 ppm): 3 chemical-shift based assignments, quality = 0.606, support = 6.53, residual support = 55.6: HN GLN 116 - HB2 LEU 115 3.04 +/- 0.24 95.841% * 99.0437% (0.61 6.53 55.56) = 99.979% kept HN THR 118 - HB2 LEU 115 5.49 +/- 0.26 2.862% * 0.4782% (0.96 0.02 0.02) = 0.014% HN PHE 60 - HB2 LEU 115 6.44 +/- 0.87 1.296% * 0.4782% (0.96 0.02 0.02) = 0.007% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 3251 (8.40, 1.98, 42.01 ppm): 2 chemical-shift based assignments, quality = 0.783, support = 7.15, residual support = 206.5: O HN LEU 115 - HB2 LEU 115 2.49 +/- 0.65 99.969% * 99.7209% (0.78 7.15 206.50) = 100.000% kept HN PHE 97 - HB2 LEU 115 11.29 +/- 0.35 0.031% * 0.2791% (0.78 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.03 A, kept. Peak 3252 (8.17, 4.12, 59.41 ppm): 10 chemical-shift based assignments, quality = 0.622, support = 6.4, residual support = 52.7: O HN GLN 116 - HA LEU 115 3.64 +/- 0.00 46.602% * 65.1666% (0.64 6.53 55.56) = 92.250% kept HN GLU- 114 - HA LEU 115 4.96 +/- 0.07 7.278% * 34.2604% (0.44 4.92 19.01) = 7.574% kept HN THR 118 - HA LEU 115 3.66 +/- 0.19 45.350% * 0.1265% (0.40 0.02 0.02) = 0.174% HN PHE 60 - HA LEU 115 7.62 +/- 0.27 0.567% * 0.0580% (0.19 0.02 0.02) = 0.001% HN PHE 60 - HA ARG+ 54 9.47 +/- 0.27 0.154% * 0.0369% (0.12 0.02 0.02) = 0.000% HN GLN 116 - HA ARG+ 54 13.07 +/- 0.54 0.023% * 0.1267% (0.41 0.02 0.02) = 0.000% HN GLU- 114 - HA ARG+ 54 13.94 +/- 0.69 0.016% * 0.0884% (0.28 0.02 0.02) = 0.000% HN THR 118 - HA ARG+ 54 16.34 +/- 0.43 0.006% * 0.0804% (0.26 0.02 0.02) = 0.000% HN LEU 71 - HA LEU 115 17.14 +/- 0.30 0.004% * 0.0343% (0.11 0.02 0.02) = 0.000% HN LEU 71 - HA ARG+ 54 23.10 +/- 0.45 0.001% * 0.0218% (0.07 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 3253 (8.40, 4.12, 59.41 ppm): 4 chemical-shift based assignments, quality = 0.522, support = 7.6, residual support = 206.5: O HN LEU 115 - HA LEU 115 2.77 +/- 0.03 99.911% * 99.4058% (0.52 7.60 206.50) = 100.000% kept HN PHE 97 - HA LEU 115 9.20 +/- 0.35 0.077% * 0.2617% (0.52 0.02 0.02) = 0.000% HN LEU 115 - HA ARG+ 54 12.81 +/- 0.60 0.011% * 0.1663% (0.33 0.02 0.02) = 0.000% HN PHE 97 - HA ARG+ 54 19.03 +/- 0.36 0.001% * 0.1663% (0.33 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 3254 (8.40, 1.48, 26.92 ppm): 2 chemical-shift based assignments, quality = 0.568, support = 6.45, residual support = 206.5: HN LEU 115 - HG LEU 115 3.91 +/- 0.52 99.516% * 99.6909% (0.57 6.45 206.50) = 99.998% kept HN PHE 97 - HG LEU 115 10.05 +/- 0.66 0.484% * 0.3091% (0.57 0.02 0.02) = 0.002% Distance limit 4.06 A violated in 5 structures by 0.14 A, kept. Peak 3255 (6.91, 0.43, 25.13 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 0.02, residual support = 0.02: HN LYS+ 65 - QD1 LEU 115 10.06 +/- 0.78 100.000% *100.0000% (0.73 0.02 0.02) = 100.000% kept Distance limit 4.08 A violated in 20 structures by 5.98 A, eliminated. Peak unassigned. Peak 3256 (7.32, 0.43, 25.13 ppm): 4 chemical-shift based assignments, quality = 0.278, support = 1.5, residual support = 10.3: QE PHE 95 - QD1 LEU 115 2.28 +/- 0.32 99.755% * 90.9529% (0.28 1.50 10.28) = 99.990% kept QD PHE 55 - QD1 LEU 115 6.92 +/- 0.93 0.241% * 3.8492% (0.88 0.02 0.02) = 0.010% HE3 TRP 27 - QD1 LEU 115 13.54 +/- 0.88 0.003% * 4.1697% (0.96 0.02 0.02) = 0.000% HN THR 23 - QD1 LEU 115 16.46 +/- 0.98 0.001% * 1.0282% (0.24 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 3257 (7.19, 0.43, 25.13 ppm): 4 chemical-shift based assignments, quality = 0.882, support = 4.05, residual support = 28.5: QD PHE 59 - QD1 LEU 115 2.87 +/- 0.70 99.948% * 98.6352% (0.88 4.05 28.54) = 100.000% kept HH2 TRP 49 - QD1 LEU 115 12.23 +/- 0.74 0.041% * 0.3681% (0.67 0.02 0.02) = 0.000% HE21 GLN 30 - QD1 LEU 115 15.88 +/- 1.12 0.006% * 0.5095% (0.92 0.02 0.02) = 0.000% HD1 TRP 27 - QD1 LEU 115 16.41 +/- 0.78 0.005% * 0.4871% (0.88 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 2 structures by 0.05 A, kept. Peak 3258 (7.03, 0.59, 23.43 ppm): 1 chemical-shift based assignment, quality = 0.67, support = 1.5, residual support = 10.3: T QD PHE 95 - QD2 LEU 115 1.95 +/- 0.18 100.000% *100.0000% (0.67 1.50 10.28) = 100.000% kept Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 3259 (7.25, 0.59, 23.43 ppm): 4 chemical-shift based assignments, quality = 0.771, support = 2.94, residual support = 28.5: QE PHE 59 - QD2 LEU 115 2.60 +/- 0.52 96.420% * 98.9902% (0.77 2.94 28.54) = 99.973% kept HN PHE 59 - QD2 LEU 115 5.04 +/- 0.49 3.451% * 0.7445% (0.85 0.02 28.54) = 0.027% HN HIS 122 - QD2 LEU 115 8.37 +/- 0.61 0.104% * 0.1327% (0.15 0.02 0.02) = 0.000% HN LYS+ 66 - QD2 LEU 115 10.89 +/- 0.57 0.025% * 0.1327% (0.15 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 2 structures by 0.08 A, kept. Peak 3260 (1.01, 4.01, 60.31 ppm): 2 chemical-shift based assignments, quality = 0.324, support = 0.02, residual support = 1.5: T QD1 ILE 119 - HA GLN 116 3.86 +/- 0.30 99.969% * 26.8941% (0.32 0.02 1.50) = 99.917% kept HB VAL 75 - HA GLN 116 15.35 +/- 1.22 0.031% * 73.1059% (0.88 0.02 0.02) = 0.083% Distance limit 3.51 A violated in 9 structures by 0.35 A, eliminated. Peak unassigned. Peak 3261 (0.59, 4.01, 60.31 ppm): 6 chemical-shift based assignments, quality = 0.936, support = 2.92, residual support = 11.9: QD1 LEU 63 - HA GLN 116 2.06 +/- 0.40 80.268% * 90.2085% (0.96 2.98 12.14) = 97.950% kept QD2 LEU 63 - HA GLN 116 3.14 +/- 0.63 19.178% * 7.8873% (0.16 1.51 12.14) = 2.046% QD2 LEU 115 - HA GLN 116 4.74 +/- 0.55 0.552% * 0.5296% (0.84 0.02 55.56) = 0.004% QD1 LEU 73 - HA GLN 116 14.56 +/- 0.41 0.001% * 0.6061% (0.96 0.02 0.02) = 0.000% QD1 LEU 104 - HA GLN 116 12.63 +/- 0.70 0.001% * 0.2723% (0.43 0.02 0.02) = 0.000% QD2 LEU 80 - HA GLN 116 16.81 +/- 0.35 0.000% * 0.4962% (0.78 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 3262 (7.93, 4.01, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 0.75, residual support = 1.5: HN ILE 119 - HA GLN 116 3.10 +/- 0.17 99.997% * 89.6698% (0.28 0.75 1.50) = 100.000% kept HN CYS 21 - HA GLN 116 18.59 +/- 0.43 0.002% * 7.9390% (0.92 0.02 0.02) = 0.000% HN LYS+ 33 - HA GLN 116 23.01 +/- 0.40 0.001% * 2.3912% (0.28 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 3263 (8.17, 4.01, 60.31 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 5.22, residual support = 83.3: O HN GLN 116 - HA GLN 116 2.77 +/- 0.03 85.870% * 83.6793% (0.96 5.33 85.73) = 97.111% kept HN THR 118 - HA GLN 116 3.79 +/- 0.12 13.391% * 15.9560% (0.61 1.60 0.02) = 2.888% kept HN GLU- 114 - HA GLN 116 7.03 +/- 0.15 0.323% * 0.2192% (0.67 0.02 0.43) = 0.001% HN PHE 60 - HA GLN 116 6.84 +/- 0.43 0.412% * 0.0914% (0.28 0.02 0.02) = 0.001% HN LEU 71 - HA GLN 116 14.94 +/- 0.41 0.004% * 0.0541% (0.16 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 3264 (4.38, 2.37, 29.51 ppm): 6 chemical-shift based assignments, quality = 0.198, support = 0.749, residual support = 1.49: HA ASP- 113 - HB2 GLN 116 4.07 +/- 0.68 98.504% * 66.4575% (0.20 0.75 1.49) = 99.812% kept HA ILE 56 - HB2 GLN 116 8.85 +/- 0.96 1.106% * 8.2666% (0.92 0.02 0.02) = 0.139% HA LEU 123 - HB2 GLN 116 12.17 +/- 0.67 0.326% * 8.9104% (1.00 0.02 0.02) = 0.044% HA LYS+ 99 - HB2 GLN 116 18.48 +/- 0.43 0.021% * 5.9728% (0.67 0.02 0.02) = 0.002% HA LEU 40 - HB2 GLN 116 16.99 +/- 0.75 0.039% * 2.4898% (0.28 0.02 0.02) = 0.001% HA ASN 35 - HB2 GLN 116 24.05 +/- 0.68 0.004% * 7.9028% (0.88 0.02 0.02) = 0.001% Distance limit 3.95 A violated in 5 structures by 0.31 A, kept. Not enough quality. Peak unassigned. Peak 3265 (0.57, 2.37, 29.51 ppm): 4 chemical-shift based assignments, quality = 0.627, support = 2.78, residual support = 12.1: QD1 LEU 63 - HB2 GLN 116 3.34 +/- 0.54 74.179% * 75.4154% (0.61 2.98 12.14) = 91.206% kept QD2 LEU 63 - HB2 GLN 116 4.31 +/- 0.96 22.511% * 23.9405% (0.84 0.69 12.14) = 8.786% kept QD2 LEU 115 - HB2 GLN 116 6.00 +/- 0.43 3.304% * 0.1374% (0.16 0.02 55.56) = 0.007% QD1 LEU 73 - HB2 GLN 116 16.68 +/- 0.50 0.006% * 0.5067% (0.61 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 3266 (0.59, 2.54, 34.75 ppm): 6 chemical-shift based assignments, quality = 0.68, support = 3.04, residual support = 13.8: QD1 LEU 63 - HG2 GLN 116 3.00 +/- 0.67 98.324% * 29.5233% (0.67 2.98 12.14) = 96.200% kept QD2 LEU 115 - HG2 GLN 116 6.60 +/- 0.46 1.645% * 69.7008% (1.00 4.69 55.56) = 3.799% kept QD1 LEU 104 - HG2 GLN 116 14.29 +/- 1.04 0.021% * 0.2328% (0.78 0.02 0.02) = 0.000% QD1 LEU 73 - HG2 GLN 116 16.44 +/- 0.55 0.006% * 0.1984% (0.67 0.02 0.02) = 0.000% QD2 LEU 80 - HG2 GLN 116 18.80 +/- 0.63 0.003% * 0.2959% (1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG2 GLN 116 19.18 +/- 0.81 0.002% * 0.0489% (0.16 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.01 A, kept. Peak 3267 (7.40, 2.54, 34.75 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 3.97, residual support = 85.7: O HE21 GLN 116 - HG2 GLN 116 3.01 +/- 0.42 99.654% * 98.0989% (0.38 3.97 85.73) = 99.998% kept HN ALA 57 - HG2 GLN 116 9.42 +/- 1.37 0.345% * 0.6414% (0.49 0.02 0.02) = 0.002% HE21 GLN 90 - HG2 GLN 116 28.29 +/- 1.53 0.000% * 1.2597% (0.96 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 3268 (8.18, 2.54, 34.75 ppm): 3 chemical-shift based assignments, quality = 0.595, support = 4.94, residual support = 84.1: HN GLN 116 - HG2 GLN 116 3.68 +/- 0.55 81.261% * 91.5375% (0.61 5.04 85.73) = 98.135% kept HN THR 118 - HG2 GLN 116 5.36 +/- 1.02 17.850% * 7.8894% (0.96 0.28 0.02) = 1.858% HN PHE 60 - HG2 GLN 116 8.47 +/- 1.29 0.889% * 0.5731% (0.96 0.02 0.02) = 0.007% Distance limit 4.06 A violated in 0 structures by 0.01 A, kept. Peak 3269 (7.34, 2.37, 29.51 ppm): 5 chemical-shift based assignments, quality = 0.699, support = 0.0199, residual support = 0.0199: QE PHE 95 - HB2 GLN 116 8.53 +/- 0.36 77.168% * 16.8067% (0.55 0.02 0.02) = 65.085% kept HN LEU 67 - HB2 GLN 116 10.75 +/- 1.03 22.267% * 30.7774% (1.00 0.02 0.02) = 34.392% kept HD1 TRP 49 - HB2 GLN 116 21.93 +/- 1.18 0.281% * 20.5278% (0.67 0.02 0.02) = 0.290% HN THR 23 - HB2 GLN 116 23.74 +/- 0.46 0.167% * 18.6674% (0.61 0.02 0.02) = 0.157% HD2 HIS 22 - HB2 GLN 116 25.23 +/- 0.50 0.116% * 13.2207% (0.43 0.02 0.02) = 0.077% Distance limit 4.02 A violated in 20 structures by 4.13 A, eliminated. Peak unassigned. Peak 3270 (8.17, 2.37, 29.51 ppm): 5 chemical-shift based assignments, quality = 0.956, support = 5.33, residual support = 85.7: O HN GLN 116 - HB2 GLN 116 2.27 +/- 0.43 98.206% * 99.3304% (0.96 5.33 85.73) = 99.996% kept HN THR 118 - HB2 GLN 116 5.09 +/- 0.17 1.357% * 0.2367% (0.61 0.02 0.02) = 0.003% HN GLU- 114 - HB2 GLN 116 5.88 +/- 0.67 0.360% * 0.2603% (0.67 0.02 0.43) = 0.001% HN PHE 60 - HB2 GLN 116 8.16 +/- 0.40 0.076% * 0.1085% (0.28 0.02 0.02) = 0.000% HN LEU 71 - HB2 GLN 116 17.39 +/- 0.78 0.001% * 0.0642% (0.16 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 3271 (8.67, 2.37, 29.51 ppm): 2 chemical-shift based assignments, quality = 0.956, support = 4.03, residual support = 24.8: HN SER 117 - HB2 GLN 116 3.20 +/- 0.32 99.995% * 99.6547% (0.96 4.03 24.76) = 100.000% kept HN GLY 16 - HB2 GLN 116 18.20 +/- 1.02 0.005% * 0.3453% (0.67 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 1 structures by 0.03 A, kept. Peak 3272 (8.67, 4.01, 60.31 ppm): 2 chemical-shift based assignments, quality = 0.956, support = 4.03, residual support = 24.8: O HN SER 117 - HA GLN 116 3.60 +/- 0.03 99.988% * 99.6547% (0.96 4.03 24.76) = 100.000% kept HN GLY 16 - HA GLN 116 16.35 +/- 0.65 0.012% * 0.3453% (0.67 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 3273 (1.48, 4.24, 61.69 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 1.47, residual support = 3.87: T QB ALA 120 - HA SER 117 2.60 +/- 0.13 99.934% * 96.4320% (0.84 1.47 3.87) = 99.999% kept HG LEU 115 - HA SER 117 9.21 +/- 0.33 0.054% * 1.3135% (0.84 0.02 1.97) = 0.001% HB3 LEU 40 - HA SER 117 14.36 +/- 0.41 0.004% * 1.5725% (1.00 0.02 0.02) = 0.000% HG LEU 67 - HA SER 117 13.63 +/- 1.82 0.008% * 0.3112% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA SER 117 20.66 +/- 0.87 0.000% * 0.3707% (0.24 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 3274 (7.40, 4.24, 61.69 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 1.96, residual support = 24.8: HE21 GLN 116 - HA SER 117 3.92 +/- 0.19 99.891% * 96.2274% (0.38 1.96 24.76) = 99.999% kept HN ALA 57 - HA SER 117 12.36 +/- 0.46 0.108% * 1.2728% (0.49 0.02 0.02) = 0.001% HE21 GLN 90 - HA SER 117 28.71 +/- 1.57 0.001% * 2.4998% (0.96 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.07 A, kept. Peak 3275 (8.68, 4.24, 61.69 ppm): 1 chemical-shift based assignment, quality = 0.278, support = 3.76, residual support = 5.76: O HN SER 117 - HA SER 117 2.72 +/- 0.03 100.000% *100.0000% (0.28 3.76 5.76) = 100.000% kept Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 3278 (7.30, 3.93, 63.04 ppm): 8 chemical-shift based assignments, quality = 0.125, support = 0.0188, residual support = 0.0188: HN LYS+ 81 - QB SER 48 10.51 +/- 1.22 39.058% * 6.1858% (0.08 0.02 0.02) = 31.100% kept QD PHE 60 - QB SER 117 11.38 +/- 0.27 22.954% * 10.1605% (0.14 0.02 0.02) = 30.020% kept QD PHE 55 - QB SER 117 12.38 +/- 0.76 15.140% * 14.8576% (0.20 0.02 0.02) = 28.955% kept QD PHE 55 - QB SER 48 12.56 +/- 0.89 12.743% * 2.2418% (0.03 0.02 0.02) = 3.677% kept HE3 TRP 27 - QB SER 117 19.42 +/- 0.31 0.925% * 20.8741% (0.28 0.02 0.02) = 2.485% HN LYS+ 81 - QB SER 117 23.73 +/- 0.72 0.274% * 40.9975% (0.55 0.02 0.02) = 1.446% QD PHE 60 - QB SER 48 14.12 +/- 0.49 6.221% * 1.5331% (0.02 0.02 0.02) = 1.228% HE3 TRP 27 - QB SER 48 16.21 +/- 0.92 2.686% * 3.1496% (0.04 0.02 0.02) = 1.089% Distance limit 4.13 A violated in 20 structures by 4.87 A, eliminated. Peak unassigned. Peak 3280 (0.23, 3.88, 68.07 ppm): 1 chemical-shift based assignment, quality = 0.956, support = 3.95, residual support = 23.7: O T QG2 THR 118 - HB THR 118 2.17 +/- 0.00 100.000% *100.0000% (0.96 3.95 23.74) = 100.000% kept Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 3281 (1.10, 3.88, 68.07 ppm): 3 chemical-shift based assignments, quality = 0.956, support = 1.5, residual support = 4.5: QG1 VAL 107 - HB THR 118 2.02 +/- 0.23 99.985% * 97.9478% (0.96 1.50 4.50) = 100.000% kept HD3 LYS+ 112 - HB THR 118 9.56 +/- 0.65 0.015% * 0.9111% (0.67 0.02 0.02) = 0.000% QG1 VAL 24 - HB THR 118 18.72 +/- 1.09 0.000% * 1.1411% (0.84 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 3282 (7.24, 3.88, 68.07 ppm): 4 chemical-shift based assignments, quality = 0.192, support = 1.08, residual support = 7.65: QE PHE 59 - HB THR 118 3.97 +/- 0.12 95.448% * 45.3235% (0.16 1.12 7.90) = 95.804% kept HN HIS 122 - HB THR 118 6.77 +/- 0.12 3.917% * 47.8357% (0.84 0.23 1.77) = 4.150% kept HN PHE 59 - HB THR 118 9.21 +/- 0.29 0.616% * 3.2751% (0.67 0.02 7.90) = 0.045% HH2 TRP 87 - HB THR 118 16.54 +/- 0.53 0.019% * 3.5656% (0.73 0.02 0.02) = 0.001% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 3283 (8.18, 3.88, 68.07 ppm): 3 chemical-shift based assignments, quality = 0.956, support = 2.99, residual support = 23.7: O HN THR 118 - HB THR 118 2.01 +/- 0.05 99.546% * 98.9169% (0.96 2.99 23.74) = 99.998% kept HN GLN 116 - HB THR 118 4.97 +/- 0.28 0.443% * 0.4204% (0.61 0.02 0.02) = 0.002% HN PHE 60 - HB THR 118 9.31 +/- 0.34 0.010% * 0.6627% (0.96 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 3284 (0.26, 3.69, 67.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3285 (0.95, 3.69, 67.42 ppm): 3 chemical-shift based assignments, quality = 0.706, support = 0.0195, residual support = 37.1: T QG2 ILE 119 - HA THR 118 6.12 +/- 0.01 96.799% * 44.4480% (0.72 0.02 37.92) = 97.728% kept QD1 ILE 103 - HA THR 118 11.07 +/- 0.50 2.878% * 32.1149% (0.52 0.02 0.02) = 2.100% QD2 LEU 71 - HA THR 118 15.93 +/- 0.61 0.323% * 23.4371% (0.38 0.02 0.02) = 0.172% Distance limit 3.40 A violated in 20 structures by 2.72 A, eliminated. Peak unassigned. Peak 3286 (1.10, 3.69, 67.42 ppm): 3 chemical-shift based assignments, quality = 0.748, support = 1.32, residual support = 4.5: QG1 VAL 107 - HA THR 118 3.93 +/- 0.18 99.820% * 97.6676% (0.75 1.32 4.50) = 99.998% kept HD3 LYS+ 112 - HA THR 118 11.60 +/- 0.61 0.174% * 1.0355% (0.52 0.02 0.02) = 0.002% QG1 VAL 24 - HA THR 118 19.92 +/- 1.09 0.006% * 1.2968% (0.65 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 5 structures by 0.24 A, kept. Peak 3287 (1.50, 3.69, 67.42 ppm): 5 chemical-shift based assignments, quality = 0.767, support = 1.97, residual support = 6.88: HD2 LYS+ 121 - HA THR 118 3.50 +/- 0.06 99.953% * 96.8548% (0.77 1.97 6.88) = 100.000% kept QD LYS+ 66 - HA THR 118 13.57 +/- 0.95 0.033% * 0.4885% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA THR 118 17.25 +/- 0.65 0.007% * 1.0036% (0.78 0.02 0.02) = 0.000% QG2 THR 26 - HA THR 118 19.81 +/- 0.34 0.003% * 0.9837% (0.77 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA THR 118 19.27 +/- 0.60 0.004% * 0.6694% (0.52 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 3288 (2.05, 3.69, 67.42 ppm): 7 chemical-shift based assignments, quality = 0.438, support = 0.0199, residual support = 35.8: T HB ILE 119 - HA THR 118 5.86 +/- 0.06 96.328% * 12.3906% (0.43 0.02 37.92) = 94.361% kept HB VAL 108 - HA THR 118 10.51 +/- 0.69 3.198% * 20.0241% (0.69 0.02 0.02) = 5.062% kept HB2 PRO 93 - HA THR 118 16.38 +/- 0.72 0.210% * 20.0241% (0.69 0.02 0.02) = 0.333% HB3 GLU- 100 - HA THR 118 17.95 +/- 0.67 0.120% * 9.7468% (0.34 0.02 0.02) = 0.092% HB2 ARG+ 54 - HA THR 118 20.62 +/- 0.50 0.051% * 21.6919% (0.75 0.02 0.02) = 0.088% HB2 GLN 30 - HA THR 118 20.61 +/- 0.97 0.053% * 12.3906% (0.43 0.02 0.02) = 0.052% HG3 GLN 30 - HA THR 118 21.64 +/- 1.04 0.040% * 3.7320% (0.13 0.02 0.02) = 0.012% Distance limit 4.08 A violated in 20 structures by 1.74 A, eliminated. Peak unassigned. Peak 3289 (2.28, 3.69, 67.42 ppm): 7 chemical-shift based assignments, quality = 0.167, support = 0.0196, residual support = 34.5: T HG12 ILE 119 - HA THR 118 5.70 +/- 0.25 98.144% * 3.4254% (0.13 0.02 37.92) = 91.051% kept HB2 ASP- 44 - HA THR 118 11.75 +/- 0.70 1.439% * 18.3790% (0.69 0.02 0.02) = 7.165% kept HB3 PHE 72 - HA THR 118 15.24 +/- 0.31 0.274% * 15.1229% (0.57 0.02 0.02) = 1.122% QG GLU- 15 - HA THR 118 19.71 +/- 0.95 0.060% * 20.4138% (0.77 0.02 0.02) = 0.333% QG GLU- 14 - HA THR 118 21.58 +/- 1.11 0.036% * 17.3955% (0.65 0.02 0.02) = 0.172% QG GLN 90 - HA THR 118 21.26 +/- 0.73 0.038% * 12.6317% (0.47 0.02 0.02) = 0.130% QB MET 11 - HA THR 118 28.84 +/- 2.12 0.008% * 12.6317% (0.47 0.02 0.02) = 0.027% Distance limit 4.10 A violated in 20 structures by 1.58 A, eliminated. Peak unassigned. Peak 3290 (3.89, 3.69, 67.42 ppm): 1 chemical-shift based assignment, quality = 0.475, support = 2.96, residual support = 23.7: O HB THR 118 - HA THR 118 2.87 +/- 0.04 100.000% *100.0000% (0.47 2.96 23.74) = 100.000% kept Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 3291 (7.19, 3.69, 67.42 ppm): 4 chemical-shift based assignments, quality = 0.688, support = 0.0199, residual support = 7.88: QD PHE 59 - HA THR 118 6.64 +/- 0.17 99.645% * 26.3032% (0.69 0.02 7.90) = 99.650% kept HE21 GLN 30 - HA THR 118 18.96 +/- 0.75 0.194% * 27.5139% (0.72 0.02 0.02) = 0.203% HD1 TRP 27 - HA THR 118 20.92 +/- 0.36 0.104% * 26.3032% (0.69 0.02 0.02) = 0.104% HH2 TRP 49 - HA THR 118 23.33 +/- 1.44 0.057% * 19.8796% (0.52 0.02 0.02) = 0.043% Distance limit 3.71 A violated in 20 structures by 2.93 A, eliminated. Peak unassigned. Peak 3292 (7.48, 3.69, 67.42 ppm): 2 chemical-shift based assignments, quality = 0.184, support = 0.02, residual support = 0.02: HN LEU 123 - HA THR 118 6.99 +/- 0.08 99.897% * 54.3639% (0.18 0.02 0.02) = 99.913% kept HZ2 TRP 49 - HA THR 118 22.29 +/- 1.36 0.103% * 45.6361% (0.15 0.02 0.02) = 0.087% Distance limit 4.12 A violated in 20 structures by 2.86 A, eliminated. Peak unassigned. Peak 3293 (7.93, 3.69, 67.42 ppm): 3 chemical-shift based assignments, quality = 0.218, support = 4.66, residual support = 37.9: O HN ILE 119 - HA THR 118 3.60 +/- 0.02 99.995% * 98.1793% (0.22 4.66 37.92) = 100.000% kept HN CYS 21 - HA THR 118 20.69 +/- 0.34 0.003% * 1.3993% (0.72 0.02 0.02) = 0.000% HN LYS+ 33 - HA THR 118 22.36 +/- 0.35 0.002% * 0.4215% (0.22 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 3294 (8.20, 3.69, 67.42 ppm): 3 chemical-shift based assignments, quality = 0.218, support = 2.93, residual support = 23.7: O HN THR 118 - HA THR 118 2.86 +/- 0.02 99.976% * 96.8317% (0.22 2.93 23.74) = 100.000% kept HN PHE 60 - HA THR 118 11.52 +/- 0.29 0.023% * 1.4420% (0.47 0.02 0.02) = 0.000% HN GLU- 15 - HA THR 118 22.08 +/- 0.74 0.000% * 1.7263% (0.57 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 3295 (3.70, 3.88, 68.07 ppm): 4 chemical-shift based assignments, quality = 0.232, support = 0.0197, residual support = 37.4: HA ILE 119 - HB THR 118 5.24 +/- 0.09 98.418% * 20.6037% (0.24 0.02 37.92) = 98.537% kept HD3 PRO 58 - HB THR 118 10.57 +/- 0.31 1.477% * 17.2959% (0.20 0.02 0.02) = 1.242% HA VAL 75 - HB THR 118 16.83 +/- 0.46 0.091% * 47.7257% (0.55 0.02 0.02) = 0.212% HB2 TRP 49 - HB THR 118 23.32 +/- 0.72 0.013% * 14.3747% (0.16 0.02 0.02) = 0.009% Distance limit 3.02 A violated in 20 structures by 2.22 A, eliminated. Peak unassigned. Peak 3296 (1.11, 0.24, 20.84 ppm): 5 chemical-shift based assignments, quality = 0.269, support = 3.88, residual support = 18.9: QG1 VAL 107 - QG2 THR 118 1.94 +/- 0.17 77.888% * 26.9095% (0.22 2.96 4.50) = 56.963% kept HG13 ILE 119 - QG2 THR 118 2.80 +/- 0.89 22.099% * 71.6553% (0.34 5.10 37.92) = 43.037% kept HD3 LYS+ 112 - QG2 THR 118 8.63 +/- 0.45 0.012% * 0.6043% (0.72 0.02 0.02) = 0.000% QG1 VAL 24 - QG2 THR 118 14.26 +/- 0.90 0.001% * 0.5123% (0.61 0.02 0.02) = 0.000% HB3 LEU 31 - QG2 THR 118 14.00 +/- 0.40 0.001% * 0.3186% (0.38 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 3297 (1.88, 0.24, 20.84 ppm): 8 chemical-shift based assignments, quality = 0.256, support = 0.0194, residual support = 1.33: QB LYS+ 106 - QG2 THR 118 5.51 +/- 0.18 93.802% * 5.9992% (0.22 0.02 1.56) = 85.559% kept HB ILE 56 - QG2 THR 118 9.82 +/- 0.35 3.042% * 19.0415% (0.69 0.02 0.02) = 8.808% kept HB3 PRO 58 - QG2 THR 118 10.52 +/- 0.08 1.950% * 9.2685% (0.34 0.02 0.02) = 2.748% kept HB2 MET 92 - QG2 THR 118 13.66 +/- 0.55 0.414% * 15.6680% (0.57 0.02 0.02) = 0.986% HB3 LYS+ 38 - QG2 THR 118 14.52 +/- 0.56 0.291% * 21.4693% (0.78 0.02 0.02) = 0.950% HB3 GLN 30 - QG2 THR 118 14.79 +/- 0.55 0.260% * 19.9180% (0.72 0.02 0.02) = 0.786% QB LYS+ 81 - QG2 THR 118 16.37 +/- 0.43 0.138% * 5.0867% (0.18 0.02 0.02) = 0.107% HB3 GLN 90 - QG2 THR 118 17.17 +/- 0.45 0.103% * 3.5488% (0.13 0.02 0.02) = 0.056% Distance limit 3.70 A violated in 20 structures by 1.76 A, eliminated. Peak unassigned. Peak 3298 (2.25, 0.24, 20.84 ppm): 6 chemical-shift based assignments, quality = 0.563, support = 5.15, residual support = 33.5: HG12 ILE 119 - QG2 THR 118 2.95 +/- 0.34 39.668% * 90.5643% (0.61 5.67 37.92) = 87.499% kept T HB2 ASP- 105 - QG2 THR 118 2.74 +/- 0.18 60.309% * 8.5104% (0.22 1.50 2.69) = 12.501% kept HB3 PHE 72 - QG2 THR 118 10.49 +/- 0.31 0.019% * 0.0808% (0.15 0.02 0.02) = 0.000% HG3 MET 92 - QG2 THR 118 14.91 +/- 0.87 0.002% * 0.3409% (0.65 0.02 0.02) = 0.000% QG GLN 90 - QG2 THR 118 15.67 +/- 0.51 0.002% * 0.1135% (0.22 0.02 0.02) = 0.000% HB2 GLU- 29 - QG2 THR 118 19.33 +/- 0.27 0.000% * 0.3902% (0.75 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 3299 (3.70, 0.24, 20.84 ppm): 4 chemical-shift based assignments, quality = 0.185, support = 5.02, residual support = 37.9: T HA ILE 119 - QG2 THR 118 2.95 +/- 0.04 99.868% * 98.4878% (0.18 5.02 37.92) = 99.999% kept HD3 PRO 58 - QG2 THR 118 9.13 +/- 0.15 0.114% * 0.3294% (0.15 0.02 0.02) = 0.000% HA VAL 75 - QG2 THR 118 12.56 +/- 0.35 0.017% * 0.9090% (0.43 0.02 0.02) = 0.000% HB2 TRP 49 - QG2 THR 118 19.45 +/- 0.46 0.001% * 0.2738% (0.13 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 3300 (3.89, 0.24, 20.84 ppm): 1 chemical-shift based assignment, quality = 0.475, support = 3.95, residual support = 23.7: O T HB THR 118 - QG2 THR 118 2.17 +/- 0.00 100.000% *100.0000% (0.47 3.95 23.74) = 100.000% kept Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 3301 (6.83, 0.24, 20.84 ppm): 3 chemical-shift based assignments, quality = 0.783, support = 0.75, residual support = 1.77: HD2 HIS 122 - QG2 THR 118 2.63 +/- 0.36 99.658% * 97.0739% (0.78 0.75 1.77) = 99.991% kept HE22 GLN 116 - QG2 THR 118 7.48 +/- 0.70 0.340% * 2.5757% (0.78 0.02 0.02) = 0.009% HE22 GLN 17 - QG2 THR 118 17.33 +/- 0.56 0.002% * 0.3503% (0.11 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 3302 (7.19, 0.24, 20.84 ppm): 4 chemical-shift based assignments, quality = 0.691, support = 2.57, residual support = 7.9: QD PHE 59 - QG2 THR 118 3.62 +/- 0.05 99.931% * 97.8672% (0.69 2.57 7.90) = 99.999% kept HE21 GLN 30 - QG2 THR 118 13.46 +/- 0.71 0.040% * 0.7963% (0.72 0.02 0.02) = 0.000% HD1 TRP 27 - QG2 THR 118 14.82 +/- 0.27 0.021% * 0.7612% (0.69 0.02 0.02) = 0.000% HH2 TRP 49 - QG2 THR 118 17.73 +/- 1.03 0.008% * 0.5753% (0.52 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 3303 (0.25, 3.69, 66.88 ppm): 1 chemical-shift based assignment, quality = 0.278, support = 5.02, residual support = 37.9: T QG2 THR 118 - HA ILE 119 2.95 +/- 0.04 100.000% *100.0000% (0.28 5.02 37.92) = 100.000% kept Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 3304 (1.49, 3.69, 66.88 ppm): 7 chemical-shift based assignments, quality = 0.228, support = 0.0194, residual support = 27.5: QB ALA 120 - HA ILE 119 4.98 +/- 0.00 75.485% * 5.5157% (0.16 0.02 44.53) = 60.576% kept HD2 LYS+ 121 - HA ILE 119 6.41 +/- 0.10 16.713% * 10.8874% (0.32 0.02 1.98) = 26.473% kept HB3 LEU 40 - HA ILE 119 8.01 +/- 0.43 4.673% * 14.4055% (0.43 0.02 0.02) = 9.794% kept HG LEU 115 - HA ILE 119 8.88 +/- 0.77 2.795% * 5.5157% (0.16 0.02 0.02) = 2.243% HG2 LYS+ 65 - HA ILE 119 13.45 +/- 0.68 0.205% * 14.4055% (0.43 0.02 0.02) = 0.429% HB2 LYS+ 74 - HA ILE 119 15.89 +/- 0.67 0.075% * 30.9572% (0.92 0.02 0.02) = 0.336% QG2 THR 26 - HA ILE 119 16.60 +/- 0.34 0.056% * 18.3129% (0.55 0.02 0.02) = 0.148% Distance limit 4.12 A violated in 20 structures by 0.66 A, eliminated. Peak unassigned. Peak 3305 (7.19, 3.69, 66.88 ppm): 4 chemical-shift based assignments, quality = 0.879, support = 0.0199, residual support = 8.92: QD PHE 59 - HA ILE 119 5.63 +/- 0.19 99.611% * 26.3032% (0.88 0.02 8.96) = 99.602% kept HE21 GLN 30 - HA ILE 119 15.05 +/- 0.56 0.286% * 27.5139% (0.92 0.02 0.02) = 0.300% HD1 TRP 27 - HA ILE 119 18.31 +/- 0.30 0.086% * 26.3032% (0.88 0.02 0.02) = 0.086% HH2 TRP 49 - HA ILE 119 24.19 +/- 1.11 0.016% * 19.8796% (0.67 0.02 0.02) = 0.012% Distance limit 3.49 A violated in 20 structures by 2.15 A, eliminated. Peak unassigned. Peak 3306 (7.92, 3.69, 66.88 ppm): 4 chemical-shift based assignments, quality = 0.956, support = 7.93, residual support = 257.8: O HN ILE 119 - HA ILE 119 2.80 +/- 0.02 99.996% * 99.5509% (0.96 7.93 257.78) = 100.000% kept HN CYS 21 - HA ILE 119 16.97 +/- 0.35 0.002% * 0.1752% (0.67 0.02 0.02) = 0.000% HN ILE 89 - HA ILE 119 19.57 +/- 0.39 0.001% * 0.1752% (0.67 0.02 0.02) = 0.000% HN SER 37 - HA ILE 119 17.94 +/- 0.33 0.001% * 0.0986% (0.38 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 3307 (7.45, 3.69, 66.88 ppm): 3 chemical-shift based assignments, quality = 0.606, support = 1.69, residual support = 1.68: HN LEU 123 - HA ILE 119 4.19 +/- 0.09 98.546% * 96.3192% (0.61 1.69 1.68) = 99.972% kept HN ALA 124 - HA ILE 119 8.48 +/- 0.13 1.437% * 1.7990% (0.96 0.02 0.02) = 0.027% HE21 GLN 17 - HA ILE 119 17.89 +/- 0.59 0.016% * 1.8818% (1.00 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.01 A, kept. Peak 3308 (4.02, 2.03, 38.31 ppm): 7 chemical-shift based assignments, quality = 0.67, support = 0.75, residual support = 1.5: HA GLN 116 - HB ILE 119 3.07 +/- 0.25 99.938% * 93.3565% (0.67 0.75 1.50) = 99.999% kept HA VAL 70 - HB ILE 119 11.70 +/- 0.28 0.036% * 2.4895% (0.67 0.02 0.02) = 0.001% HA VAL 18 - HB ILE 119 12.67 +/- 0.43 0.023% * 0.6358% (0.17 0.02 0.02) = 0.000% HB2 SER 37 - HB ILE 119 19.28 +/- 0.78 0.002% * 1.0122% (0.27 0.02 0.02) = 0.000% HA LYS+ 33 - HB ILE 119 21.90 +/- 0.40 0.001% * 1.3127% (0.35 0.02 0.02) = 0.000% HA GLU- 29 - HB ILE 119 24.09 +/- 0.32 0.000% * 0.7498% (0.20 0.02 0.02) = 0.000% HB2 SER 82 - HB ILE 119 24.76 +/- 0.69 0.000% * 0.4436% (0.12 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 3309 (7.44, 2.03, 38.31 ppm): 3 chemical-shift based assignments, quality = 0.236, support = 4.96, residual support = 44.5: HN ALA 120 - HB ILE 119 2.50 +/- 0.04 99.959% * 98.7299% (0.24 4.96 44.53) = 100.000% kept HN ALA 124 - HB ILE 119 9.22 +/- 0.15 0.040% * 0.7435% (0.44 0.02 0.02) = 0.000% HE21 GLN 17 - HB ILE 119 16.90 +/- 0.84 0.001% * 0.5266% (0.31 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 3310 (7.92, 2.03, 38.31 ppm): 4 chemical-shift based assignments, quality = 0.694, support = 7.25, residual support = 257.8: O HN ILE 119 - HB ILE 119 2.50 +/- 0.07 99.999% * 99.5090% (0.69 7.25 257.78) = 100.000% kept HN CYS 21 - HB ILE 119 17.74 +/- 0.42 0.001% * 0.1916% (0.48 0.02 0.02) = 0.000% HN ILE 89 - HB ILE 119 21.41 +/- 0.45 0.000% * 0.1916% (0.48 0.02 0.02) = 0.000% HN SER 37 - HB ILE 119 20.07 +/- 0.35 0.000% * 0.1078% (0.27 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 3311 (3.97, 0.96, 17.56 ppm): 7 chemical-shift based assignments, quality = 0.278, support = 3.84, residual support = 44.5: HA ALA 120 - QG2 ILE 119 3.65 +/- 0.09 98.529% * 93.8425% (0.28 3.85 44.53) = 99.977% kept HA LYS+ 65 - QG2 ILE 119 8.09 +/- 0.27 0.854% * 1.5491% (0.88 0.02 0.02) = 0.014% HA2 GLY 16 - QG2 ILE 119 8.67 +/- 0.50 0.587% * 1.3740% (0.78 0.02 0.02) = 0.009% QB SER 85 - QG2 ILE 119 18.05 +/- 0.46 0.007% * 1.3740% (0.78 0.02 0.02) = 0.000% HD2 PRO 52 - QG2 ILE 119 17.71 +/- 0.75 0.008% * 0.9586% (0.55 0.02 0.02) = 0.000% HA GLN 32 - QG2 ILE 119 16.73 +/- 0.44 0.011% * 0.4881% (0.28 0.02 0.02) = 0.000% HA ALA 88 - QG2 ILE 119 19.84 +/- 0.48 0.004% * 0.4138% (0.24 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 3312 (7.44, 0.96, 17.56 ppm): 3 chemical-shift based assignments, quality = 0.325, support = 5.63, residual support = 44.5: HN ALA 120 - QG2 ILE 119 3.46 +/- 0.08 97.465% * 98.8799% (0.32 5.63 44.53) = 99.983% kept HN ALA 124 - QG2 ILE 119 6.39 +/- 0.13 2.494% * 0.6557% (0.61 0.02 0.02) = 0.017% HE21 GLN 17 - QG2 ILE 119 12.76 +/- 0.59 0.041% * 0.4644% (0.43 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 3313 (7.91, 0.96, 17.56 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 7.58, residual support = 257.8: HN ILE 119 - QG2 ILE 119 3.71 +/- 0.01 99.967% * 99.1721% (0.61 7.58 257.78) = 100.000% kept HN SER 37 - QG2 ILE 119 14.84 +/- 0.32 0.025% * 0.4295% (1.00 0.02 0.02) = 0.000% HN ILE 89 - QG2 ILE 119 17.62 +/- 0.49 0.009% * 0.3984% (0.92 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 3314 (0.60, 2.26, 30.83 ppm): 6 chemical-shift based assignments, quality = 0.307, support = 1.06, residual support = 2.04: QD1 LEU 63 - HG12 ILE 119 2.45 +/- 0.80 94.487% * 44.9478% (0.28 1.10 2.16) = 94.293% kept QD2 LEU 115 - HG12 ILE 119 4.36 +/- 0.65 5.415% * 47.4249% (0.78 0.41 0.02) = 5.702% kept QD1 LEU 104 - HG12 ILE 119 10.97 +/- 0.71 0.069% * 2.9335% (1.00 0.02 0.02) = 0.004% QD1 LEU 73 - HG12 ILE 119 12.72 +/- 0.39 0.017% * 0.8156% (0.28 0.02 0.02) = 0.000% QD2 LEU 80 - HG12 ILE 119 15.16 +/- 0.30 0.005% * 2.4503% (0.84 0.02 0.02) = 0.000% QG1 VAL 83 - HG12 ILE 119 15.26 +/- 0.86 0.006% * 1.4279% (0.49 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 3315 (0.60, 1.12, 30.83 ppm): 6 chemical-shift based assignments, quality = 0.275, support = 1.15, residual support = 2.14: QD1 LEU 63 - HG13 ILE 119 3.15 +/- 0.64 83.905% * 82.6768% (0.28 1.16 2.16) = 99.078% kept QD2 LEU 115 - HG13 ILE 119 4.74 +/- 0.92 15.919% * 4.0082% (0.78 0.02 0.02) = 0.911% QD1 LEU 104 - HG13 ILE 119 10.23 +/- 0.88 0.113% * 5.1210% (1.00 0.02 0.02) = 0.008% QD1 LEU 73 - HG13 ILE 119 11.94 +/- 0.49 0.039% * 1.4238% (0.28 0.02 0.02) = 0.001% QD2 LEU 80 - HG13 ILE 119 14.54 +/- 0.47 0.012% * 4.2774% (0.84 0.02 0.02) = 0.001% QG1 VAL 83 - HG13 ILE 119 14.54 +/- 0.93 0.013% * 2.4927% (0.49 0.02 0.02) = 0.000% Distance limit 4.17 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 = 0.43, support = 0.02, residual support = 0.02: QG2 VAL 70 - HG13 ILE 119 7.47 +/- 0.41 100.000% *100.0000% (0.43 0.02 0.02) = 100.000% kept Distance limit 3.86 A violated in 20 structures by 3.62 A, eliminated. Peak unassigned. Peak 3317 (7.19, 1.12, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.882, support = 2.58, residual support = 8.96: QD PHE 59 - HG13 ILE 119 3.40 +/- 0.31 99.978% * 97.8706% (0.88 2.58 8.96) = 100.000% kept HE21 GLN 30 - HG13 ILE 119 15.09 +/- 0.69 0.015% * 0.7950% (0.92 0.02 0.02) = 0.000% HD1 TRP 27 - HG13 ILE 119 18.07 +/- 0.63 0.005% * 0.7600% (0.88 0.02 0.02) = 0.000% HH2 TRP 49 - HG13 ILE 119 21.92 +/- 1.10 0.001% * 0.5744% (0.67 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 3318 (7.91, 1.12, 30.83 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 7.03, residual support = 257.8: HN ILE 119 - HG13 ILE 119 2.76 +/- 0.57 99.997% * 99.1079% (0.61 7.03 257.78) = 100.000% kept HN SER 37 - HG13 ILE 119 19.26 +/- 0.43 0.002% * 0.4628% (1.00 0.02 0.02) = 0.000% HN ILE 89 - HG13 ILE 119 18.96 +/- 0.98 0.001% * 0.4293% (0.92 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 3319 (7.20, 2.26, 30.83 ppm): 3 chemical-shift based assignments, quality = 0.667, support = 2.47, residual support = 8.96: QD PHE 59 - HG12 ILE 119 2.48 +/- 0.30 99.998% * 98.9602% (0.67 2.47 8.96) = 100.000% kept HD1 TRP 27 - HG12 ILE 119 18.99 +/- 0.39 0.001% * 0.8019% (0.67 0.02 0.02) = 0.000% HE21 GLN 30 - HG12 ILE 119 16.12 +/- 0.71 0.002% * 0.2379% (0.20 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 3320 (7.91, 2.26, 30.83 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 7.63, residual support = 257.8: HN ILE 119 - HG12 ILE 119 2.28 +/- 0.15 100.000% * 99.1774% (0.61 7.63 257.78) = 100.000% kept HN ILE 89 - HG12 ILE 119 19.50 +/- 0.48 0.000% * 0.3959% (0.92 0.02 0.02) = 0.000% HN SER 37 - HG12 ILE 119 20.32 +/- 0.50 0.000% * 0.4267% (1.00 0.02 0.02) = 0.000% Distance limit 3.77 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 = 0.397, support = 0.02, residual support = 0.02: QG2 VAL 70 - QD1 ILE 119 5.43 +/- 0.33 100.000% *100.0000% (0.40 0.02 0.02) = 100.000% kept Distance limit 3.29 A violated in 20 structures by 2.14 A, eliminated. Peak unassigned. Peak 3322 (0.61, 1.02, 16.06 ppm): 4 chemical-shift based assignments, quality = 0.512, support = 0.02, residual support = 0.02: T QD1 LEU 104 - QD1 ILE 119 8.55 +/- 0.91 63.344% * 23.0069% (0.40 0.02 0.02) = 61.176% kept QG1 VAL 83 - QD1 ILE 119 11.50 +/- 0.69 11.810% * 53.2924% (0.92 0.02 0.02) = 26.420% kept QG2 ILE 89 - QD1 ILE 119 11.30 +/- 0.22 12.593% * 14.8915% (0.26 0.02 0.02) = 7.872% kept QD2 LEU 80 - QD1 ILE 119 11.38 +/- 0.25 12.253% * 8.8092% (0.15 0.02 0.02) = 4.531% kept Distance limit 2.74 A violated in 20 structures by 5.14 A, eliminated. Peak unassigned. Peak 3323 (4.03, 1.02, 16.06 ppm): 4 chemical-shift based assignments, quality = 0.212, support = 0.0195, residual support = 1.46: T HA GLN 116 - QD1 ILE 119 3.86 +/- 0.30 98.551% * 11.3720% (0.22 0.02 1.50) = 97.477% kept HA1 GLY 16 - QD1 ILE 119 9.09 +/- 0.36 0.621% * 29.2581% (0.56 0.02 0.02) = 1.580% HA VAL 70 - QD1 ILE 119 8.82 +/- 0.29 0.789% * 11.3720% (0.22 0.02 0.02) = 0.781% HB2 SER 37 - QD1 ILE 119 14.60 +/- 0.70 0.039% * 47.9979% (0.92 0.02 0.02) = 0.163% Distance limit 3.49 A violated in 10 structures by 0.37 A, eliminated. Peak unassigned. Peak 3324 (6.72, 1.02, 16.06 ppm): 1 chemical-shift based assignment, quality = 0.905, support = 1.5, residual support = 7.47: T HZ PHE 72 - QD1 ILE 119 3.15 +/- 0.29 100.000% *100.0000% (0.90 1.50 7.47) = 100.000% kept Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 3325 (7.00, 1.02, 16.06 ppm): 3 chemical-shift based assignments, quality = 0.3, support = 1.5, residual support = 7.47: QE PHE 72 - QD1 ILE 119 2.68 +/- 0.26 98.575% * 95.3849% (0.30 1.50 7.47) = 99.988% kept QD PHE 95 - QD1 ILE 119 5.79 +/- 0.64 1.418% * 0.7753% (0.18 0.02 0.02) = 0.012% HN ALA 47 - QD1 ILE 119 13.27 +/- 0.49 0.007% * 3.8398% (0.90 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 3326 (7.23, 1.02, 16.06 ppm): 2 chemical-shift based assignments, quality = 0.719, support = 0.0199, residual support = 6.07: HN HIS 122 - QD1 ILE 119 5.22 +/- 0.62 99.531% * 47.0036% (0.72 0.02 6.10) = 99.471% kept HH2 TRP 87 - QD1 ILE 119 12.98 +/- 0.61 0.469% * 52.9964% (0.81 0.02 0.02) = 0.529% Distance limit 3.74 A violated in 20 structures by 1.48 A, eliminated. Peak unassigned. Peak 3327 (7.92, 1.02, 16.06 ppm): 4 chemical-shift based assignments, quality = 0.882, support = 6.67, residual support = 257.8: HN ILE 119 - QD1 ILE 119 3.49 +/- 0.42 99.898% * 99.4664% (0.88 6.67 257.78) = 100.000% kept HN CYS 21 - QD1 ILE 119 12.14 +/- 0.32 0.071% * 0.2082% (0.62 0.02 0.02) = 0.000% HN ILE 89 - QD1 ILE 119 15.57 +/- 0.29 0.015% * 0.2082% (0.62 0.02 0.02) = 0.000% HN SER 37 - QD1 ILE 119 15.24 +/- 0.44 0.017% * 0.1172% (0.35 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 3328 (0.88, 3.95, 55.35 ppm): 6 chemical-shift based assignments, quality = 0.164, support = 5.37, residual support = 29.2: T QD1 LEU 123 - HA ALA 120 3.08 +/- 0.59 97.260% * 94.8681% (0.16 5.38 29.20) = 99.951% kept HB3 LEU 63 - HA ALA 120 6.54 +/- 0.51 1.775% * 2.0508% (0.96 0.02 0.02) = 0.039% QG1 VAL 70 - HA ALA 120 7.12 +/- 0.33 0.931% * 0.9215% (0.43 0.02 0.02) = 0.009% QG1 VAL 18 - HA ALA 120 14.32 +/- 0.82 0.014% * 1.3011% (0.61 0.02 0.02) = 0.000% QD1 LEU 71 - HA ALA 120 14.58 +/- 0.74 0.013% * 0.3528% (0.16 0.02 0.02) = 0.000% QG1 VAL 108 - HA ALA 120 15.76 +/- 0.53 0.008% * 0.5057% (0.24 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 3329 (7.45, 3.95, 55.35 ppm): 3 chemical-shift based assignments, quality = 0.606, support = 4.61, residual support = 29.2: HN LEU 123 - HA ALA 120 3.12 +/- 0.06 98.751% * 98.6212% (0.61 4.61 29.20) = 99.991% kept HN ALA 124 - HA ALA 120 6.46 +/- 0.13 1.247% * 0.6739% (0.96 0.02 0.02) = 0.009% HE21 GLN 17 - HA ALA 120 18.97 +/- 0.99 0.002% * 0.7049% (1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 3331 (7.49, 3.94, 58.66 ppm): 2 chemical-shift based assignments, quality = 0.164, support = 6.17, residual support = 317.9: O HN LYS+ 121 - HA LYS+ 121 2.84 +/- 0.01 100.000% * 98.2918% (0.16 6.17 317.89) = 100.000% kept HZ2 TRP 49 - HA LYS+ 121 27.61 +/- 1.29 0.000% * 1.7082% (0.88 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 3332 (3.69, 1.66, 32.89 ppm): 5 chemical-shift based assignments, quality = 0.738, support = 2.33, residual support = 6.59: HA THR 118 - HB2 LYS+ 121 2.70 +/- 0.04 97.059% * 32.2611% (0.73 2.25 6.88) = 94.081% kept HA ILE 119 - HB2 LYS+ 121 4.84 +/- 0.10 2.937% * 67.0836% (0.92 3.68 1.98) = 5.919% kept HA2 GLY 109 - HB2 LYS+ 121 14.58 +/- 0.61 0.004% * 0.1098% (0.28 0.02 0.02) = 0.000% HA ALA 84 - HB2 LYS+ 121 19.94 +/- 0.57 0.001% * 0.2157% (0.55 0.02 0.02) = 0.000% HB2 TRP 49 - HB2 LYS+ 121 28.55 +/- 0.66 0.000% * 0.3299% (0.84 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 3333 (3.69, 1.52, 32.89 ppm): 5 chemical-shift based assignments, quality = 0.515, support = 2.25, residual support = 5.73: HA THR 118 - HB3 LYS+ 121 4.07 +/- 0.06 85.157% * 35.9194% (0.48 2.06 6.88) = 76.546% kept HA ILE 119 - HB3 LYS+ 121 5.45 +/- 0.09 14.809% * 63.2847% (0.62 2.86 1.98) = 23.454% kept HA2 GLY 109 - HB3 LYS+ 121 15.67 +/- 0.56 0.027% * 0.1334% (0.19 0.02 0.02) = 0.000% HA ALA 84 - HB3 LYS+ 121 19.71 +/- 0.59 0.007% * 0.2619% (0.36 0.02 0.02) = 0.000% HB2 TRP 49 - HB3 LYS+ 121 29.39 +/- 0.65 0.001% * 0.4006% (0.56 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.07 A, kept. Peak 3334 (7.51, 1.52, 32.89 ppm): 1 chemical-shift based assignment, quality = 0.522, support = 6.26, residual support = 317.9: O HN LYS+ 121 - HB3 LYS+ 121 3.25 +/- 0.03 100.000% *100.0000% (0.52 6.26 317.89) = 100.000% kept Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 3335 (7.23, 1.52, 32.89 ppm): 2 chemical-shift based assignments, quality = 0.522, support = 5.56, residual support = 43.1: HN HIS 122 - HB3 LYS+ 121 3.40 +/- 0.07 99.992% * 99.5962% (0.52 5.56 43.09) = 100.000% kept HH2 TRP 87 - HB3 LYS+ 121 16.54 +/- 0.61 0.008% * 0.4038% (0.59 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 3336 (7.21, 1.66, 32.89 ppm): 2 chemical-shift based assignments, quality = 0.135, support = 6.59, residual support = 43.1: HN HIS 122 - HB2 LYS+ 121 3.38 +/- 0.06 99.994% * 99.5579% (0.14 6.59 43.09) = 100.000% kept HH2 TRP 87 - HB2 LYS+ 121 17.38 +/- 0.56 0.006% * 0.4421% (0.20 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 3337 (7.50, 1.66, 32.89 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 6.69, residual support = 317.9: O HN LYS+ 121 - HB2 LYS+ 121 2.04 +/- 0.01 100.000% * 99.7407% (0.84 6.69 317.89) = 100.000% kept HZ2 TRP 49 - HB2 LYS+ 121 24.89 +/- 1.34 0.000% * 0.2593% (0.73 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 3340 (0.94, 3.45, 31.73 ppm): 2 chemical-shift based assignments, quality = 0.236, support = 0.75, residual support = 6.1: QG2 ILE 119 - HB2 HIS 122 3.11 +/- 0.29 98.068% * 98.4922% (0.24 0.75 6.10) = 99.970% kept QD2 LEU 67 - HB2 HIS 122 7.52 +/- 2.23 1.932% * 1.5078% (0.14 0.02 0.02) = 0.030% Distance limit 3.76 A violated in 1 structures by 0.02 A, kept. Peak 3341 (0.61, 3.45, 31.73 ppm): 4 chemical-shift based assignments, quality = 0.416, support = 0.0194, residual support = 0.0194: QD1 LEU 104 - HB2 HIS 122 6.67 +/- 0.68 97.419% * 23.0069% (0.43 0.02 0.02) = 96.772% kept QG1 VAL 83 - HB2 HIS 122 14.59 +/- 0.81 1.071% * 53.2924% (1.00 0.02 0.02) = 2.463% QG2 ILE 89 - HB2 HIS 122 15.45 +/- 0.38 0.725% * 14.8915% (0.28 0.02 0.02) = 0.466% QD2 LEU 80 - HB2 HIS 122 15.28 +/- 0.45 0.786% * 8.8092% (0.16 0.02 0.02) = 0.299% Distance limit 4.37 A violated in 20 structures by 2.30 A, eliminated. Peak unassigned. Peak 3342 (6.83, 3.45, 31.73 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.01, residual support = 54.2: O HD2 HIS 122 - HB2 HIS 122 2.83 +/- 0.24 99.920% * 99.2551% (1.00 3.01 54.24) = 99.999% kept HE22 GLN 116 - HB2 HIS 122 11.08 +/- 2.09 0.079% * 0.6557% (1.00 0.02 0.02) = 0.001% HE22 GLN 17 - HB2 HIS 122 19.15 +/- 0.68 0.001% * 0.0892% (0.14 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 3343 (7.21, 3.45, 31.73 ppm): 2 chemical-shift based assignments, quality = 0.135, support = 5.24, residual support = 54.2: O HN HIS 122 - HB2 HIS 122 2.28 +/- 0.32 99.997% * 99.4450% (0.14 5.24 54.24) = 100.000% kept HH2 TRP 87 - HB2 HIS 122 14.93 +/- 0.60 0.003% * 0.5550% (0.20 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 3344 (6.83, 2.76, 31.73 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.14, residual support = 54.2: O HD2 HIS 122 - HB3 HIS 122 3.85 +/- 0.08 99.783% * 99.2843% (1.00 3.14 54.24) = 99.999% kept HE22 GLN 116 - HB3 HIS 122 12.52 +/- 2.13 0.210% * 0.6300% (1.00 0.02 0.02) = 0.001% HE22 GLN 17 - HB3 HIS 122 18.99 +/- 0.69 0.007% * 0.0857% (0.14 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 3345 (7.23, 2.76, 31.73 ppm): 2 chemical-shift based assignments, quality = 0.783, support = 5.24, residual support = 54.2: O HN HIS 122 - HB3 HIS 122 3.42 +/- 0.22 99.980% * 99.5713% (0.78 5.24 54.24) = 100.000% kept HH2 TRP 87 - HB3 HIS 122 14.41 +/- 0.67 0.020% * 0.4287% (0.88 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 3346 (0.94, 2.76, 31.73 ppm): 2 chemical-shift based assignments, quality = 0.236, support = 0.749, residual support = 6.1: QG2 ILE 119 - HB3 HIS 122 3.94 +/- 0.29 94.483% * 98.4922% (0.24 0.75 6.10) = 99.911% kept QD2 LEU 67 - HB3 HIS 122 7.60 +/- 1.81 5.517% * 1.5078% (0.14 0.02 0.02) = 0.089% Distance limit 3.83 A violated in 3 structures by 0.16 A, kept. Peak 3347 (3.95, 1.85, 26.16 ppm): 8 chemical-shift based assignments, quality = 0.421, support = 3.17, residual support = 29.2: HA ALA 120 - HG LEU 123 2.80 +/- 0.67 98.663% * 97.3331% (0.42 3.17 29.20) = 99.996% kept HA LYS+ 121 - HG LEU 123 6.61 +/- 0.50 1.111% * 0.2690% (0.18 0.02 2.31) = 0.003% HA2 GLY 16 - HG LEU 123 11.16 +/- 1.08 0.146% * 0.4901% (0.34 0.02 0.02) = 0.001% HA LYS+ 65 - HG LEU 123 10.94 +/- 0.64 0.078% * 0.4177% (0.29 0.02 0.02) = 0.000% HB THR 94 - HG LEU 123 20.12 +/- 0.96 0.002% * 0.3420% (0.23 0.02 0.02) = 0.000% QB SER 85 - HG LEU 123 24.55 +/- 0.84 0.001% * 0.4901% (0.34 0.02 0.02) = 0.000% QB SER 48 - HG LEU 123 25.69 +/- 0.94 0.000% * 0.4547% (0.31 0.02 0.02) = 0.000% HA2 GLY 51 - HG LEU 123 26.42 +/- 1.05 0.000% * 0.2033% (0.14 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 3348 (7.48, 1.85, 26.16 ppm): 2 chemical-shift based assignments, quality = 0.101, support = 5.77, residual support = 196.5: HN LEU 123 - HG LEU 123 3.17 +/- 0.20 100.000% * 99.7100% (0.10 5.77 196.50) = 100.000% kept HZ2 TRP 49 - HG LEU 123 27.20 +/- 1.37 0.000% * 0.2900% (0.09 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 3349 (3.95, 1.63, 43.16 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 3.17, residual support = 29.2: HA ALA 120 - HB3 LEU 123 3.88 +/- 0.36 95.622% * 97.3331% (0.98 3.17 29.20) = 99.987% kept HA LYS+ 121 - HB3 LEU 123 6.60 +/- 0.43 4.115% * 0.2690% (0.43 0.02 2.31) = 0.012% HA2 GLY 16 - HB3 LEU 123 11.85 +/- 0.84 0.147% * 0.4901% (0.78 0.02 0.02) = 0.001% HA LYS+ 65 - HB3 LEU 123 12.26 +/- 0.70 0.110% * 0.4177% (0.67 0.02 0.02) = 0.000% HB THR 94 - HB3 LEU 123 22.04 +/- 0.53 0.003% * 0.3420% (0.55 0.02 0.02) = 0.000% QB SER 85 - HB3 LEU 123 25.79 +/- 0.55 0.001% * 0.4901% (0.78 0.02 0.02) = 0.000% QB SER 48 - HB3 LEU 123 27.63 +/- 0.67 0.001% * 0.4547% (0.73 0.02 0.02) = 0.000% HA2 GLY 51 - HB3 LEU 123 28.80 +/- 0.83 0.001% * 0.2033% (0.32 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 3350 (7.46, 1.63, 43.16 ppm): 3 chemical-shift based assignments, quality = 0.728, support = 5.38, residual support = 135.1: O HN LEU 123 - HB3 LEU 123 3.45 +/- 0.31 30.788% * 81.5186% (0.96 5.82 196.50) = 66.394% kept HN ALA 124 - HB3 LEU 123 3.05 +/- 0.28 69.210% * 18.3556% (0.28 4.51 13.87) = 33.606% kept HE21 GLN 17 - HB3 LEU 123 17.92 +/- 1.24 0.002% * 0.1258% (0.43 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 3351 (3.95, 1.68, 43.16 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 3.17, residual support = 29.2: HA ALA 120 - HB2 LEU 123 2.47 +/- 0.34 98.675% * 97.3331% (0.98 3.17 29.20) = 99.996% kept HA LYS+ 121 - HB2 LEU 123 5.22 +/- 0.37 1.297% * 0.2690% (0.43 0.02 2.31) = 0.004% HA2 GLY 16 - HB2 LEU 123 12.71 +/- 0.86 0.013% * 0.4901% (0.78 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 LEU 123 12.78 +/- 0.69 0.014% * 0.4177% (0.67 0.02 0.02) = 0.000% HB THR 94 - HB2 LEU 123 20.95 +/- 0.54 0.000% * 0.3420% (0.55 0.02 0.02) = 0.000% QB SER 85 - HB2 LEU 123 25.23 +/- 0.42 0.000% * 0.4901% (0.78 0.02 0.02) = 0.000% QB SER 48 - HB2 LEU 123 26.93 +/- 0.56 0.000% * 0.4547% (0.73 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 LEU 123 28.00 +/- 0.74 0.000% * 0.2033% (0.32 0.02 0.02) = 0.000% Distance limit 4.55 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 = 0.956, support = 6.15, residual support = 196.5: O HN LEU 123 - HB2 LEU 123 2.39 +/- 0.25 93.515% * 99.7599% (0.96 6.15 196.50) = 99.993% kept HN ALA 124 - HB2 LEU 123 4.06 +/- 0.23 6.484% * 0.0944% (0.28 0.02 13.87) = 0.007% HE21 GLN 17 - HB2 LEU 123 18.58 +/- 1.14 0.001% * 0.1458% (0.43 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 3353 (3.97, 0.86, 26.01 ppm): 7 chemical-shift based assignments, quality = 0.278, support = 5.38, residual support = 29.2: T HA ALA 120 - QD1 LEU 123 3.08 +/- 0.59 99.484% * 95.5182% (0.28 5.38 29.20) = 99.994% kept HA2 GLY 16 - QD1 LEU 123 8.86 +/- 0.97 0.283% * 1.0000% (0.78 0.02 0.02) = 0.003% HA LYS+ 65 - QD1 LEU 123 9.06 +/- 0.79 0.220% * 1.1276% (0.88 0.02 0.02) = 0.003% QB SER 85 - QD1 LEU 123 19.27 +/- 0.83 0.003% * 1.0000% (0.78 0.02 0.02) = 0.000% HA GLN 32 - QD1 LEU 123 16.57 +/- 1.05 0.007% * 0.3552% (0.28 0.02 0.02) = 0.000% HD2 PRO 52 - QD1 LEU 123 20.21 +/- 1.00 0.002% * 0.6977% (0.55 0.02 0.02) = 0.000% HA ALA 88 - QD1 LEU 123 21.26 +/- 0.81 0.001% * 0.3012% (0.24 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 3354 (7.46, 1.35, 20.20 ppm): 3 chemical-shift based assignments, quality = 0.315, support = 1.91, residual support = 9.58: O HN ALA 124 - QB ALA 124 2.31 +/- 0.33 98.875% * 16.5955% (0.28 1.86 9.33) = 94.612% kept HN LEU 123 - QB ALA 124 5.55 +/- 0.39 1.124% * 83.1293% (0.96 2.71 13.87) = 5.388% kept HE21 GLN 17 - QB ALA 124 17.13 +/- 1.08 0.001% * 0.2752% (0.43 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 3355 (7.45, 4.11, 54.16 ppm): 3 chemical-shift based assignments, quality = 0.956, support = 1.86, residual support = 9.33: O HN ALA 124 - HA ALA 124 2.70 +/- 0.25 98.604% * 98.2281% (0.96 1.86 9.33) = 99.990% kept HN LEU 123 - HA ALA 124 5.74 +/- 0.34 1.396% * 0.6690% (0.61 0.02 13.87) = 0.010% HE21 GLN 17 - HA ALA 124 20.99 +/- 1.07 0.000% * 1.1029% (1.00 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 3356 (7.45, 4.38, 55.67 ppm): 3 chemical-shift based assignments, quality = 0.882, support = 4.75, residual support = 52.8: O HN ALA 124 - HA LEU 123 2.28 +/- 0.01 77.195% * 52.0724% (0.96 4.34 13.87) = 78.711% kept O HN LEU 123 - HA LEU 123 2.80 +/- 0.03 22.805% * 47.6764% (0.61 6.26 196.50) = 21.289% kept HE21 GLN 17 - HA LEU 123 17.56 +/- 0.86 0.000% * 0.2512% (1.00 0.02 0.02) = 0.000% Distance limit 3.39 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 = 0.278, support = 0.02, residual support = 0.02: HN VAL 41 - HA LEU 123 10.08 +/- 0.60 100.000% *100.0000% (0.28 0.02 0.02) = 100.000% kept Distance limit 3.50 A violated in 20 structures by 6.57 A, eliminated. Peak unassigned. Peak 3358 (8.63, 4.60, 54.68 ppm): 3 chemical-shift based assignments, quality = 0.43, support = 5.09, residual support = 15.8: O HN ILE 103 - HA LYS+ 102 2.43 +/- 0.06 99.998% * 98.9531% (0.43 5.09 15.76) = 100.000% kept HN GLN 90 - HA LYS+ 102 16.65 +/- 0.64 0.001% * 0.6578% (0.73 0.02 0.02) = 0.000% HN SER 82 - HA LYS+ 102 16.10 +/- 0.64 0.001% * 0.3891% (0.43 0.02 0.02) = 0.000% Distance limit 2.95 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 = 0.487, support = 3.16, residual support = 14.7: O HN PHE 95 - HA THR 94 2.38 +/- 0.08 100.000% *100.0000% (0.49 3.16 14.69) = 100.000% kept Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 3360 (8.08, 1.41, 40.36 ppm): 3 chemical-shift based assignments, quality = 0.995, support = 6.3, residual support = 76.7: O HN LEU 80 - HB2 LEU 80 3.38 +/- 0.07 99.976% * 99.4273% (1.00 6.30 76.73) = 100.000% kept HN ALA 34 - HB2 LEU 80 14.80 +/- 0.30 0.014% * 0.2928% (0.92 0.02 0.02) = 0.000% HN CYS 53 - HB2 LEU 80 15.86 +/- 0.69 0.010% * 0.2799% (0.88 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 3361 (8.08, 1.34, 40.36 ppm): 3 chemical-shift based assignments, quality = 0.995, support = 5.85, residual support = 76.7: O HN LEU 80 - HB3 LEU 80 2.08 +/- 0.05 99.999% * 99.3839% (1.00 5.85 76.73) = 100.000% kept HN CYS 53 - HB3 LEU 80 15.07 +/- 0.80 0.001% * 0.3011% (0.88 0.02 0.02) = 0.000% HN ALA 34 - HB3 LEU 80 15.59 +/- 0.30 0.001% * 0.3150% (0.92 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 3362 (4.81, 1.34, 40.36 ppm): 5 chemical-shift based assignments, quality = 0.956, support = 5.0, residual support = 76.7: O HA LEU 80 - HB3 LEU 80 2.94 +/- 0.03 95.364% * 99.0619% (0.96 5.00 76.73) = 99.986% kept HA THR 23 - HB3 LEU 80 5.64 +/- 0.83 3.044% * 0.3241% (0.78 0.02 0.02) = 0.010% HB THR 23 - HB3 LEU 80 6.88 +/- 0.78 0.733% * 0.3241% (0.78 0.02 0.02) = 0.003% HA ASP- 78 - HB3 LEU 80 6.50 +/- 0.26 0.857% * 0.1344% (0.32 0.02 1.42) = 0.001% HA ASP- 105 - HB3 LEU 80 18.57 +/- 0.56 0.002% * 0.1554% (0.38 0.02 0.02) = 0.000% Distance limit 3.61 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): 5 chemical-shift based assignments, quality = 0.278, support = 3.23, residual support = 76.7: O QD2 LEU 80 - HB3 LEU 80 2.98 +/- 0.20 99.695% * 94.5200% (0.28 3.23 76.73) = 99.995% kept T QD1 LEU 73 - HB3 LEU 80 8.13 +/- 0.40 0.280% * 1.7593% (0.84 0.02 0.02) = 0.005% QD2 LEU 115 - HB3 LEU 80 12.89 +/- 0.73 0.016% * 0.6838% (0.32 0.02 0.02) = 0.000% T QD1 LEU 63 - HB3 LEU 80 15.73 +/- 0.59 0.005% * 1.7593% (0.84 0.02 0.02) = 0.000% T QD2 LEU 63 - HB3 LEU 80 17.21 +/- 0.38 0.003% * 1.2775% (0.61 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.01 A, kept. Peak 3365 (4.81, 1.44, 26.98 ppm): 20 chemical-shift based assignments, quality = 0.358, support = 4.74, residual support = 76.7: O HA LEU 80 - HG LEU 80 3.10 +/- 0.55 79.866% * 97.0624% (0.36 4.75 76.73) = 99.916% kept HA THR 23 - HG LEU 80 4.17 +/- 0.94 16.302% * 0.3348% (0.29 0.02 0.02) = 0.070% HB THR 23 - HG LEU 80 5.78 +/- 1.31 2.228% * 0.3348% (0.29 0.02 0.02) = 0.010% HA THR 23 - HG LEU 73 7.40 +/- 0.79 0.815% * 0.2137% (0.19 0.02 0.02) = 0.002% HA ASP- 78 - HG LEU 80 8.35 +/- 0.38 0.329% * 0.1389% (0.12 0.02 1.42) = 0.001% HA LEU 80 - HG LEU 73 10.44 +/- 1.31 0.130% * 0.2610% (0.23 0.02 0.02) = 0.000% HB THR 23 - HG LEU 73 10.04 +/- 0.69 0.113% * 0.2137% (0.19 0.02 0.02) = 0.000% HA ASP- 105 - HG LEU 40 9.88 +/- 0.52 0.110% * 0.0847% (0.07 0.02 0.02) = 0.000% HA THR 23 - HG12 ILE 19 11.21 +/- 0.15 0.051% * 0.0880% (0.08 0.02 0.02) = 0.000% HB THR 23 - HG12 ILE 19 13.54 +/- 0.13 0.016% * 0.0880% (0.08 0.02 0.02) = 0.000% HA LEU 80 - HG LEU 40 17.36 +/- 1.53 0.005% * 0.2157% (0.19 0.02 0.02) = 0.000% HA THR 23 - HG LEU 40 16.53 +/- 1.36 0.006% * 0.1766% (0.15 0.02 0.02) = 0.000% HA ASP- 78 - HG LEU 73 15.69 +/- 1.50 0.009% * 0.0886% (0.08 0.02 0.02) = 0.000% HA LEU 80 - HG12 ILE 19 15.88 +/- 0.48 0.006% * 0.1075% (0.09 0.02 0.02) = 0.000% HA ASP- 105 - HG LEU 80 18.46 +/- 1.21 0.003% * 0.1606% (0.14 0.02 0.02) = 0.000% HA ASP- 105 - HG LEU 73 17.12 +/- 0.91 0.004% * 0.1025% (0.09 0.02 0.02) = 0.000% HB THR 23 - HG LEU 40 19.13 +/- 1.30 0.002% * 0.1766% (0.15 0.02 0.02) = 0.000% HA ASP- 78 - HG12 ILE 19 18.52 +/- 0.63 0.002% * 0.0365% (0.03 0.02 0.02) = 0.000% HA ASP- 78 - HG LEU 40 22.59 +/- 1.26 0.001% * 0.0732% (0.06 0.02 0.02) = 0.000% HA ASP- 105 - HG12 ILE 19 22.63 +/- 0.55 0.001% * 0.0422% (0.04 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 3367 (8.96, 1.44, 26.98 ppm): 12 chemical-shift based assignments, quality = 0.129, support = 3.63, residual support = 126.7: HN LEU 73 - HG LEU 73 3.60 +/- 0.21 74.206% * 71.2182% (0.13 3.81 137.63) = 92.008% kept HN VAL 42 - HG LEU 40 5.30 +/- 1.28 18.342% * 24.8821% (0.11 1.61 1.32) = 7.946% kept HN VAL 42 - HG LEU 73 5.69 +/- 0.54 5.424% * 0.3739% (0.13 0.02 2.49) = 0.035% HN LEU 73 - HG LEU 40 8.27 +/- 1.19 0.702% * 0.3089% (0.11 0.02 0.02) = 0.004% HN LEU 73 - HG LEU 80 9.42 +/- 0.82 0.280% * 0.5858% (0.20 0.02 0.02) = 0.003% HN LEU 73 - HG12 ILE 19 7.95 +/- 0.29 0.704% * 0.1540% (0.05 0.02 4.00) = 0.002% HN VAL 42 - HG LEU 80 10.29 +/- 0.91 0.165% * 0.5858% (0.20 0.02 0.02) = 0.002% HN LYS+ 106 - HG LEU 40 11.08 +/- 0.44 0.093% * 0.3773% (0.13 0.02 0.02) = 0.001% HN VAL 42 - HG12 ILE 19 11.70 +/- 0.45 0.070% * 0.1540% (0.05 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 80 17.95 +/- 1.28 0.005% * 0.7155% (0.25 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 73 17.31 +/- 1.07 0.007% * 0.4566% (0.16 0.02 0.02) = 0.000% HN LYS+ 106 - HG12 ILE 19 22.45 +/- 0.59 0.001% * 0.1881% (0.07 0.02 0.02) = 0.000% Distance limit 3.88 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 = 0.546, support = 6.19, residual support = 161.1: O HA LYS+ 99 - HB3 LYS+ 99 2.78 +/- 0.31 86.449% * 97.9102% (0.55 6.20 161.14) = 99.964% kept HA LEU 40 - HB3 LYS+ 99 3.96 +/- 0.74 13.256% * 0.2172% (0.38 0.02 10.37) = 0.034% HA ASN 35 - HB3 LYS+ 99 7.87 +/- 0.45 0.233% * 0.4529% (0.78 0.02 0.02) = 0.001% HA LEU 123 - HB3 LYS+ 99 9.52 +/- 0.89 0.059% * 0.5532% (0.96 0.02 0.02) = 0.000% T HA ILE 56 - HB3 LYS+ 99 20.83 +/- 0.92 0.001% * 0.4833% (0.84 0.02 0.02) = 0.000% HA PRO 58 - HB3 LYS+ 99 19.50 +/- 0.90 0.001% * 0.1145% (0.20 0.02 0.02) = 0.000% HA GLU- 15 - HB3 LYS+ 99 19.02 +/- 1.23 0.001% * 0.0952% (0.16 0.02 0.02) = 0.000% T HA ASP- 113 - HB3 LYS+ 99 20.12 +/- 0.69 0.001% * 0.0783% (0.14 0.02 0.02) = 0.000% HA SER 13 - HB3 LYS+ 99 24.78 +/- 1.67 0.000% * 0.0952% (0.16 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 3373 (8.35, 1.72, 37.34 ppm): 1 chemical-shift based assignment, quality = 0.667, support = 0.02, residual support = 0.02: HN ASN 35 - HB3 LYS+ 99 9.53 +/- 0.38 100.000% *100.0000% (0.67 0.02 0.02) = 100.000% kept Distance limit 4.26 A violated in 20 structures by 5.27 A, eliminated. Peak unassigned. Peak 3375 (0.62, 1.72, 37.34 ppm): 2 chemical-shift based assignments, quality = 0.715, support = 0.02, residual support = 0.02: QG1 VAL 83 - HB3 LYS+ 99 11.90 +/- 0.50 80.053% * 52.1237% (0.73 0.02 0.02) = 81.376% kept QG2 ILE 89 - HB3 LYS+ 99 15.03 +/- 0.36 19.947% * 47.8763% (0.67 0.02 0.02) = 18.624% kept Distance limit 3.71 A violated in 20 structures by 7.75 A, eliminated. Peak unassigned. Peak 3376 (1.00, 1.72, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.546, support = 2.15, residual support = 10.4: QD2 LEU 40 - HB3 LYS+ 99 3.05 +/- 0.78 98.885% * 96.8792% (0.55 2.15 10.37) = 99.993% kept QG2 ILE 103 - HB3 LYS+ 99 7.57 +/- 0.46 0.964% * 0.5356% (0.32 0.02 0.02) = 0.005% QD1 LEU 67 - HB3 LYS+ 99 9.93 +/- 1.56 0.135% * 0.8030% (0.49 0.02 0.02) = 0.001% HB VAL 75 - HB3 LYS+ 99 14.70 +/- 0.84 0.013% * 1.4558% (0.88 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB3 LYS+ 99 18.93 +/- 0.97 0.003% * 0.3265% (0.20 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 3377 (1.32, 1.72, 37.34 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 5.75, residual support = 161.1: O HG2 LYS+ 99 - HB3 LYS+ 99 2.93 +/- 0.10 99.721% * 98.8343% (0.92 5.75 161.14) = 99.999% kept HG2 LYS+ 38 - HB3 LYS+ 99 8.17 +/- 0.56 0.245% * 0.3705% (1.00 0.02 0.02) = 0.001% HB2 LEU 31 - HB3 LYS+ 99 11.79 +/- 0.53 0.025% * 0.1600% (0.43 0.02 0.02) = 0.000% QB ALA 88 - HB3 LYS+ 99 16.28 +/- 0.48 0.004% * 0.2704% (0.73 0.02 0.02) = 0.000% QG2 THR 77 - HB3 LYS+ 99 15.94 +/- 0.60 0.004% * 0.0737% (0.20 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LYS+ 99 17.93 +/- 0.54 0.002% * 0.0878% (0.24 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LYS+ 99 23.54 +/- 0.79 0.000% * 0.2033% (0.55 0.02 0.02) = 0.000% Distance limit 3.47 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 = 0.98, support = 6.98, residual support = 161.1: O T HB2 LYS+ 99 - HA LYS+ 99 2.66 +/- 0.30 99.954% * 99.3853% (0.98 6.98 161.14) = 100.000% kept HB VAL 43 - HA LYS+ 99 10.16 +/- 0.71 0.044% * 0.2563% (0.88 0.02 0.02) = 0.000% QD LYS+ 81 - HA LYS+ 99 20.08 +/- 0.83 0.001% * 0.2777% (0.96 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 99 18.61 +/- 0.77 0.001% * 0.0808% (0.28 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 3379 (1.72, 1.24, 26.01 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.18, residual support = 161.1: O HB3 LYS+ 99 - HG3 LYS+ 99 2.47 +/- 0.26 99.999% * 99.3934% (0.98 5.18 161.14) = 100.000% kept QG1 ILE 56 - HG3 LYS+ 99 18.68 +/- 0.59 0.001% * 0.3455% (0.88 0.02 0.02) = 0.000% HB ILE 89 - HG3 LYS+ 99 19.65 +/- 0.63 0.000% * 0.2611% (0.67 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 3380 (1.77, 1.24, 26.01 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 6.3, residual support = 161.1: O T HB2 LYS+ 99 - HG3 LYS+ 99 2.87 +/- 0.23 99.982% * 99.3187% (0.98 6.30 161.14) = 100.000% kept HB VAL 43 - HG3 LYS+ 99 12.90 +/- 0.86 0.016% * 0.2841% (0.88 0.02 0.02) = 0.000% QD LYS+ 81 - HG3 LYS+ 99 22.88 +/- 1.00 0.000% * 0.3077% (0.96 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 99 19.91 +/- 1.12 0.001% * 0.0895% (0.28 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.01 A, kept. Peak 3381 (4.01, 2.50, 34.75 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.2, residual support = 85.7: * O HA GLN 116 - HG3 GLN 116 3.31 +/- 0.58 99.972% * 98.5160% (1.00 4.20 85.73) = 100.000% kept HA VAL 70 - HG3 GLN 116 16.02 +/- 0.54 0.011% * 0.4689% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 GLN 116 14.76 +/- 0.99 0.015% * 0.2014% (0.43 0.02 0.02) = 0.000% HA LYS+ 33 - HG3 GLN 116 26.49 +/- 0.69 0.001% * 0.3405% (0.73 0.02 0.02) = 0.000% HB2 SER 37 - HG3 GLN 116 23.91 +/- 0.94 0.001% * 0.0928% (0.20 0.02 0.02) = 0.000% HA GLU- 29 - HG3 GLN 116 28.23 +/- 0.91 0.000% * 0.2282% (0.49 0.02 0.02) = 0.000% HB2 SER 82 - HG3 GLN 116 27.78 +/- 1.40 0.000% * 0.1522% (0.32 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 3382 (2.37, 2.50, 34.75 ppm): 5 chemical-shift based assignments, quality = 0.956, support = 4.21, residual support = 85.7: O HB2 GLN 116 - HG3 GLN 116 2.74 +/- 0.19 99.941% * 98.9056% (0.96 4.21 85.73) = 100.000% kept HB3 PHE 97 - HG3 GLN 116 12.84 +/- 0.66 0.011% * 0.3849% (0.78 0.02 0.02) = 0.000% HB2 PRO 58 - HG3 GLN 116 10.41 +/- 1.32 0.048% * 0.0809% (0.16 0.02 0.02) = 0.000% HB2 GLU- 100 - HG3 GLN 116 22.44 +/- 0.88 0.000% * 0.4918% (1.00 0.02 0.02) = 0.000% QG GLU- 79 - HG3 GLN 116 23.85 +/- 1.13 0.000% * 0.1367% (0.28 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.11 A, kept. Peak 3383 (0.60, 2.50, 34.75 ppm): 6 chemical-shift based assignments, quality = 0.461, support = 2.47, residual support = 14.9: QD1 LEU 63 - HG3 GLN 116 3.00 +/- 0.67 98.277% * 20.1322% (0.43 2.35 12.14) = 93.659% kept QD2 LEU 115 - HG3 GLN 116 6.67 +/- 1.16 1.700% * 78.8042% (0.92 4.28 55.56) = 6.341% kept QD1 LEU 104 - HG3 GLN 116 14.71 +/- 0.68 0.013% * 0.3814% (0.96 0.02 0.02) = 0.000% QD1 LEU 73 - HG3 GLN 116 16.49 +/- 0.75 0.005% * 0.1714% (0.43 0.02 0.02) = 0.000% QD2 LEU 80 - HG3 GLN 116 18.82 +/- 1.06 0.002% * 0.3814% (0.96 0.02 0.02) = 0.000% QG1 VAL 83 - HG3 GLN 116 19.27 +/- 1.20 0.002% * 0.1295% (0.32 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 3384 (2.55, 2.50, 34.75 ppm): 2 chemical-shift based assignments, quality = 0.956, support = 4.74, residual support = 85.7: O HG2 GLN 116 - HG3 GLN 116 1.75 +/- 0.00 99.998% * 99.6120% (0.96 4.74 85.73) = 100.000% kept HB3 PHE 95 - HG3 GLN 116 11.05 +/- 1.38 0.002% * 0.3880% (0.88 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): 3 chemical-shift based assignments, quality = 0.43, support = 3.58, residual support = 85.7: O HE21 GLN 116 - HG3 GLN 116 3.28 +/- 0.31 99.717% * 98.1238% (0.43 3.58 85.73) = 99.998% kept HN ALA 57 - HG3 GLN 116 9.14 +/- 1.67 0.282% * 0.6973% (0.55 0.02 0.02) = 0.002% HE21 GLN 90 - HG3 GLN 116 28.41 +/- 2.11 0.000% * 1.1788% (0.92 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 3387 (8.19, 2.50, 34.75 ppm): 4 chemical-shift based assignments, quality = 0.483, support = 0.0195, residual support = 70.3: HN GLN 116 - HG3 GLN 116 3.67 +/- 1.14 90.025% * 17.4424% (0.43 0.02 85.73) = 81.967% kept HN THR 118 - HG3 GLN 116 5.94 +/- 0.38 8.853% * 33.9165% (0.84 0.02 0.02) = 15.674% kept HN PHE 60 - HG3 GLN 116 8.22 +/- 1.45 1.110% * 40.6054% (1.00 0.02 0.02) = 2.353% HN GLU- 15 - HG3 GLN 116 18.66 +/- 0.82 0.011% * 8.0358% (0.20 0.02 0.02) = 0.005% Distance limit 4.06 A violated in 9 structures by 0.20 A, eliminated. Peak unassigned. Peak 3388 (1.33, 1.24, 26.01 ppm): 8 chemical-shift based assignments, quality = 0.995, support = 6.61, residual support = 161.1: O HG2 LYS+ 99 - HG3 LYS+ 99 1.75 +/- 0.00 99.929% * 98.8209% (1.00 6.61 161.14) = 100.000% kept HG2 LYS+ 38 - HG3 LYS+ 99 6.19 +/- 0.66 0.069% * 0.2774% (0.92 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 99 12.19 +/- 0.68 0.001% * 0.2182% (0.73 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 99 15.20 +/- 0.56 0.000% * 0.0976% (0.32 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 99 17.85 +/- 0.41 0.000% * 0.1291% (0.43 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 99 16.41 +/- 0.88 0.000% * 0.0595% (0.20 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 99 19.50 +/- 0.70 0.000% * 0.1463% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG3 LYS+ 99 25.47 +/- 0.77 0.000% * 0.2510% (0.84 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 : 460 without assignment possibility : 33 with one assignment possibility : 225 with multiple assignment possibilities : 1982 with given assignment possibilities : 0 with unique volume contribution : 1885 with multiple volume contributions : 322 eliminated by violation filter : 253 Peaks: selected : 2700 without assignment : 309 with assignment : 2391 with unique assignment : 2105 with multiple assignment : 286 with reference assignment : 1605 with identical reference assignment : 1386 with compatible reference assignment : 203 with incompatible reference assignment : 4 with additional reference assignment : 12 with additional assignment : 798 Atoms with eliminated volume contribution > 2.5: QG1 VAL 18 3.0 HA ALA 20 3.0 HA HIS 22 3.4 HA THR 26 4.0 HB THR 26 3.0 QG2 THR 26 3.0 HA ASN 28 3.7 HA GLN 30 2.8 HN ASN 35 3.0 HN LYS+ 38 4.0 QD2 LEU 40 5.0 HB VAL 41 3.5 QG2 VAL 41 4.0 QG1 VAL 42 2.9 HN PHE 45 2.5 QD PHE 45 6.0 QG2 THR 46 3.0 HD2 PRO 52 4.9 QG2 ILE 56 3.0 QG1 ILE 56 5.0 QD1 ILE 56 3.2 HB2 PRO 58 2.7 QD PHE 59 4.8 HA PHE 60 3.0 QD PHE 60 4.1 HA ALA 61 3.0 HB3 ASP- 62 3.0 QD1 LEU 63 2.8 HN LYS+ 65 5.0 HG LEU 67 3.3 QG2 VAL 70 3.0 HN LEU 71 3.0 HZ PHE 72 4.4 QD2 LEU 73 3.8 HB VAL 75 3.1 QG1 VAL 75 4.0 HA ASP- 76 4.0 HA THR 77 3.0 QG2 THR 77 3.5 QG1 VAL 83 2.9 QB ALA 84 6.4 HN SER 85 3.3 HB ILE 89 2.7 QG2 ILE 89 2.8 HB3 PRO 93 2.9 HD2 PRO 93 3.0 HG3 MET 96 2.9 QD1 LEU 98 3.0 HN LYS+ 102 2.6 HA LEU 104 2.7 QD1 LEU 104 2.6 HN LYS+ 106 4.0 QB LYS+ 106 2.8 QG1 VAL 107 3.0 QG2 VAL 107 3.6 HN VAL 108 3.0 QE LYS+ 112 3.0 HA THR 118 4.9 HA ILE 119 2.9 QD1 ILE 119 7.1 HN HIS 122 3.6 QD2 LEU 123 2.6 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): 1 diagonal assignment: * HZ2 TRP 87 - HZ2 TRP 87 (1.00) 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 (0.54) 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): 5 chemical-shift based assignments, quality = 0.726, support = 3.99, residual support = 69.7: T HA PHE 60 - QD PHE 60 2.96 +/- 0.31 99.903% * 98.8842% (0.73 3.99 69.69) = 100.000% kept T QB SER 117 - QD PHE 60 11.38 +/- 0.27 0.035% * 0.5345% (0.78 0.02 0.02) = 0.000% HB THR 94 - QD PHE 60 11.15 +/- 0.69 0.042% * 0.1351% (0.20 0.02 0.02) = 0.000% HA LYS+ 121 - QD PHE 60 13.48 +/- 0.44 0.013% * 0.1899% (0.28 0.02 0.02) = 0.000% HA2 GLY 51 - QD PHE 60 14.79 +/- 0.46 0.007% * 0.2563% (0.38 0.02 0.02) = 0.000% Distance limit 4.39 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): 4 chemical-shift based assignments, quality = 0.43, support = 1.0, residual support = 60.5: O HE3 TRP 87 - HZ3 TRP 87 2.49 +/- 0.00 99.194% * 94.9230% (0.43 1.00 60.54) = 99.988% kept HN TRP 87 - HZ3 TRP 87 5.58 +/- 0.19 0.806% * 1.4348% (0.32 0.02 60.54) = 0.012% HN GLN 17 - HZ3 TRP 87 22.78 +/- 0.64 0.000% * 2.4134% (0.55 0.02 0.02) = 0.000% HD21 ASN 69 - HZ3 TRP 87 22.17 +/- 1.29 0.000% * 1.2288% (0.28 0.02 0.02) = 0.000% Distance limit 4.19 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 = 0.956, support = 0.02, residual support = 0.02: HA PRO 68 - HE1 HIS 22 23.23 +/- 0.48 100.000% *100.0000% (0.96 0.02 0.02) = 100.000% kept Distance limit 5.10 A violated in 20 structures by 18.14 A, eliminated. Peak unassigned. Peak 47 (1.15, 8.58, 136.90 ppm): 4 chemical-shift based assignments, quality = 0.544, support = 0.0199, residual support = 0.217: QB ALA 20 - HE1 HIS 22 8.00 +/- 0.15 99.723% * 20.5343% (0.55 0.02 0.22) = 99.679% kept QG2 VAL 107 - HE1 HIS 22 24.06 +/- 0.40 0.136% * 33.1849% (0.88 0.02 0.02) = 0.220% HG2 LYS+ 121 - HE1 HIS 22 31.14 +/- 0.56 0.029% * 37.4159% (1.00 0.02 0.02) = 0.053% HG13 ILE 103 - HE1 HIS 22 24.87 +/- 0.42 0.112% * 8.8649% (0.24 0.02 0.02) = 0.048% Distance limit 4.24 A violated in 20 structures by 3.76 A, eliminated. Peak unassigned. Peak 48 (8.78, 7.19, 127.61 ppm): 2 chemical-shift based assignments, quality = 0.979, support = 0.02, residual support = 0.02: HN GLU- 25 - HD1 TRP 27 6.59 +/- 0.24 94.000% * 50.6250% (0.98 0.02 0.02) = 94.139% kept HN ASP- 44 - HD1 TRP 27 10.45 +/- 0.19 6.000% * 49.3750% (0.96 0.02 0.02) = 5.861% kept Distance limit 5.02 A violated in 20 structures by 1.50 A, eliminated. Peak unassigned. Peak 49 (10.20, 7.19, 127.61 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 1.61, residual support = 89.6: O HE1 TRP 27 - HD1 TRP 27 2.64 +/- 0.00 100.000% *100.0000% (0.84 1.61 89.58) = 100.000% kept Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 50 (6.35, 7.32, 120.14 ppm): 1 chemical-shift based assignment, quality = 0.767, support = 1.17, residual support = 89.6: O T HZ3 TRP 27 - HE3 TRP 27 2.49 +/- 0.00 100.000% *100.0000% (0.77 1.17 89.58) = 100.000% kept Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 51 (4.49, 7.32, 120.14 ppm): 3 chemical-shift based assignments, quality = 0.905, support = 3.61, residual support = 89.6: HA TRP 27 - HE3 TRP 27 3.50 +/- 0.15 99.985% * 98.9233% (0.90 3.61 89.58) = 100.000% kept HA ALA 91 - HE3 TRP 27 17.37 +/- 2.21 0.009% * 0.5813% (0.96 0.02 0.02) = 0.000% HA VAL 107 - HE3 TRP 27 17.85 +/- 0.24 0.006% * 0.4954% (0.82 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 52 (3.02, 7.32, 120.14 ppm): 3 chemical-shift based assignments, quality = 0.79, support = 0.02, residual support = 0.02: QE LYS+ 99 - HE3 TRP 27 12.24 +/- 0.34 56.132% * 25.9495% (0.65 0.02 0.02) = 47.780% kept QE LYS+ 102 - HE3 TRP 27 13.33 +/- 1.46 36.448% * 35.9148% (0.90 0.02 0.02) = 42.938% kept QE LYS+ 38 - HE3 TRP 27 17.21 +/- 0.33 7.420% * 38.1357% (0.96 0.02 0.02) = 9.282% kept Distance limit 4.65 A violated in 20 structures by 6.44 A, eliminated. Peak unassigned. Peak 53 (0.76, 7.32, 120.14 ppm): 5 chemical-shift based assignments, quality = 0.919, support = 0.0195, residual support = 4.5: QG1 VAL 43 - HE3 TRP 27 5.88 +/- 0.50 61.852% * 27.9124% (0.98 0.02 6.73) = 66.819% kept QG1 VAL 41 - HE3 TRP 27 6.77 +/- 0.34 27.763% * 24.6326% (0.87 0.02 0.02) = 26.468% kept QG2 VAL 18 - HE3 TRP 27 9.10 +/- 0.68 4.797% * 23.3144% (0.82 0.02 0.02) = 4.329% kept QG2 THR 46 - HE3 TRP 27 10.18 +/- 0.53 2.347% * 18.6169% (0.65 0.02 0.02) = 1.691% QD1 ILE 19 - HE3 TRP 27 9.63 +/- 0.45 3.242% * 5.5238% (0.19 0.02 0.02) = 0.693% Distance limit 5.12 A violated in 4 structures by 0.32 A, kept. Peak 54 (0.60, 7.32, 120.14 ppm): 4 chemical-shift based assignments, quality = 0.542, support = 4.28, residual support = 20.0: T QD2 LEU 80 - HE3 TRP 27 3.68 +/- 0.13 79.398% * 88.6110% (0.54 4.40 20.49) = 97.063% kept QG1 VAL 83 - HE3 TRP 27 4.79 +/- 0.67 20.512% * 10.3783% (0.77 0.36 2.10) = 2.937% kept QD1 LEU 104 - HE3 TRP 27 13.21 +/- 0.47 0.039% * 0.6514% (0.87 0.02 0.02) = 0.000% QD2 LEU 115 - HE3 TRP 27 12.70 +/- 0.74 0.051% * 0.3593% (0.48 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 55 (0.12, 7.32, 120.14 ppm): 2 chemical-shift based assignments, quality = 0.477, support = 0.75, residual support = 2.15: T QG2 VAL 75 - HE3 TRP 27 3.50 +/- 0.34 99.095% * 98.4996% (0.48 0.75 2.15) = 99.986% kept QG2 VAL 42 - HE3 TRP 27 7.97 +/- 0.43 0.905% * 1.5004% (0.27 0.02 0.02) = 0.014% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 56 (3.48, 7.36, 120.68 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 2.68, residual support = 33.1: O T HB2 HIS 22 - HD2 HIS 22 3.99 +/- 0.00 99.995% * 99.7902% (0.84 2.68 33.05) = 100.000% kept HA LEU 63 - HD2 HIS 22 20.52 +/- 0.29 0.005% * 0.2098% (0.24 0.02 0.02) = 0.000% Distance limit 4.56 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 = 0.164, support = 3.0, residual support = 33.1: O T HB3 HIS 22 - HD2 HIS 22 3.28 +/- 0.02 100.000% * 97.6012% (0.16 3.00 33.05) = 100.000% kept HD3 ARG+ 54 - HD2 HIS 22 26.03 +/- 1.96 0.000% * 2.3988% (0.61 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 58 (2.79, 7.36, 120.68 ppm): 4 chemical-shift based assignments, quality = 0.811, support = 0.0199, residual support = 0.0199: QE LYS+ 74 - HD2 HIS 22 9.96 +/- 0.28 87.080% * 38.3438% (0.84 0.02 0.02) = 93.334% kept HB3 ASP- 78 - HD2 HIS 22 14.90 +/- 0.86 8.415% * 14.9034% (0.32 0.02 0.02) = 3.506% kept QB CYS 50 - HD2 HIS 22 18.14 +/- 0.95 2.560% * 35.9307% (0.78 0.02 0.02) = 2.572% kept HB3 ASN 69 - HD2 HIS 22 18.86 +/- 0.57 1.945% * 10.8221% (0.24 0.02 0.02) = 0.588% Distance limit 5.14 A violated in 20 structures by 4.62 A, eliminated. Peak unassigned. Peak 59 (1.16, 7.36, 120.68 ppm): 3 chemical-shift based assignments, quality = 0.815, support = 0.02, residual support = 0.02: HG13 ILE 103 - HD2 HIS 22 20.78 +/- 0.41 44.536% * 45.5955% (0.92 0.02 0.02) = 52.445% kept QG2 VAL 107 - HD2 HIS 22 20.59 +/- 0.39 46.924% * 35.8667% (0.73 0.02 0.02) = 43.467% kept HG2 LYS+ 121 - HD2 HIS 22 27.37 +/- 0.48 8.539% * 18.5378% (0.38 0.02 0.02) = 4.088% kept Distance limit 4.74 A violated in 20 structures by 13.40 A, eliminated. Peak unassigned. Peak 60 (4.74, 7.36, 120.68 ppm): 1 chemical-shift based assignment, quality = 0.278, support = 0.02, residual support = 0.02: HA PRO 68 - HD2 HIS 22 20.81 +/- 0.33 100.000% *100.0000% (0.28 0.02 0.02) = 100.000% kept Distance limit 5.08 A violated in 20 structures by 15.73 A, eliminated. Peak unassigned. Peak 61 (4.58, 7.36, 120.68 ppm): 5 chemical-shift based assignments, quality = 0.882, support = 2.95, residual support = 9.56: HA CYS 21 - HD2 HIS 22 2.21 +/- 0.04 100.000% * 97.6150% (0.88 2.95 9.56) = 100.000% kept HA CYS 50 - HD2 HIS 22 21.76 +/- 1.01 0.000% * 0.6617% (0.88 0.02 0.02) = 0.000% HA TRP 49 - HD2 HIS 22 23.59 +/- 1.51 0.000% * 0.7498% (1.00 0.02 0.02) = 0.000% HA LYS+ 102 - HD2 HIS 22 19.84 +/- 0.41 0.000% * 0.2814% (0.38 0.02 0.02) = 0.000% HA1 GLY 109 - HD2 HIS 22 28.21 +/- 1.23 0.000% * 0.6921% (0.92 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 62 (4.13, 7.19, 127.61 ppm): 7 chemical-shift based assignments, quality = 0.995, support = 2.68, residual support = 32.9: HA ASN 28 - HD1 TRP 27 2.83 +/- 0.23 99.920% * 97.5159% (1.00 2.68 32.85) = 100.000% kept HA1 GLY 101 - HD1 TRP 27 12.34 +/- 2.55 0.052% * 0.3997% (0.55 0.02 0.02) = 0.000% HA ALA 34 - HD1 TRP 27 11.42 +/- 0.15 0.026% * 0.6114% (0.84 0.02 0.02) = 0.000% HA LEU 115 - HD1 TRP 27 20.14 +/- 0.25 0.001% * 0.7175% (0.98 0.02 0.02) = 0.000% HA ARG+ 54 - HD1 TRP 27 23.21 +/- 0.57 0.000% * 0.3144% (0.43 0.02 0.02) = 0.000% HA ALA 124 - HD1 TRP 27 23.16 +/- 0.76 0.000% * 0.2035% (0.28 0.02 0.02) = 0.000% HA GLU- 114 - HD1 TRP 27 24.59 +/- 0.30 0.000% * 0.2376% (0.32 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 63 (3.77, 7.19, 127.61 ppm): 2 chemical-shift based assignments, quality = 0.995, support = 3.7, residual support = 20.6: HA VAL 24 - HD1 TRP 27 3.40 +/- 0.39 99.979% * 99.7669% (1.00 3.70 20.61) = 100.000% kept HA LYS+ 38 - HD1 TRP 27 14.51 +/- 0.31 0.021% * 0.2331% (0.43 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 64 (3.58, 7.19, 127.61 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 3.09, residual support = 89.6: O T HB2 TRP 27 - HD1 TRP 27 2.86 +/- 0.05 99.954% * 97.8779% (0.38 3.09 89.58) = 99.999% kept HA THR 77 - HD1 TRP 27 10.37 +/- 0.37 0.045% * 1.4889% (0.88 0.02 0.02) = 0.001% HD2 PRO 93 - HD1 TRP 27 19.76 +/- 0.54 0.001% * 0.6332% (0.38 0.02 0.02) = 0.000% Distance limit 4.09 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 = 0.487, support = 3.27, residual support = 89.6: O T HB3 TRP 27 - HD1 TRP 27 3.90 +/- 0.02 99.908% * 97.0988% (0.49 3.27 89.58) = 99.999% kept HB2 PHE 97 - HD1 TRP 27 14.21 +/- 0.29 0.043% * 0.6667% (0.55 0.02 0.02) = 0.000% HB3 PHE 60 - HD1 TRP 27 15.37 +/- 0.49 0.027% * 1.0198% (0.84 0.02 0.02) = 0.000% QE LYS+ 106 - HD1 TRP 27 16.19 +/- 0.93 0.021% * 1.2148% (1.00 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 66 (1.08, 7.19, 127.61 ppm): 3 chemical-shift based assignments, quality = 0.546, support = 1.91, residual support = 20.6: QG2 VAL 24 - HD1 TRP 27 3.57 +/- 0.47 99.979% * 98.6729% (0.55 1.91 20.61) = 100.000% kept T QG1 VAL 107 - HD1 TRP 27 15.64 +/- 0.32 0.017% * 0.7116% (0.38 0.02 0.02) = 0.000% HG LEU 63 - HD1 TRP 27 21.18 +/- 0.76 0.003% * 0.6155% (0.32 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 67 (0.60, 7.19, 127.61 ppm): 6 chemical-shift based assignments, quality = 0.648, support = 1.81, residual support = 8.55: QG1 VAL 83 - HD1 TRP 27 2.40 +/- 0.39 84.857% * 23.4534% (0.61 1.14 2.10) = 64.915% kept QD2 LEU 80 - HD1 TRP 27 3.73 +/- 0.60 14.310% * 75.1602% (0.73 3.05 20.49) = 35.081% kept QD1 LEU 73 - HD1 TRP 27 5.42 +/- 0.30 0.828% * 0.1343% (0.20 0.02 5.99) = 0.004% QD1 LEU 104 - HD1 TRP 27 13.63 +/- 0.49 0.003% * 0.6652% (0.98 0.02 0.02) = 0.000% QD2 LEU 115 - HD1 TRP 27 15.29 +/- 0.69 0.002% * 0.4526% (0.67 0.02 0.02) = 0.000% QD1 LEU 63 - HD1 TRP 27 17.19 +/- 0.67 0.001% * 0.1343% (0.20 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 68 (0.08, 7.19, 127.61 ppm): 3 chemical-shift based assignments, quality = 0.854, support = 1.1, residual support = 3.37: QG2 VAL 83 - HD1 TRP 27 4.41 +/- 0.77 38.113% * 79.4947% (1.00 1.29 2.10) = 71.544% kept QD2 LEU 31 - HD1 TRP 27 3.90 +/- 0.29 61.672% * 19.5369% (0.49 0.65 6.57) = 28.451% kept QD1 ILE 89 - HD1 TRP 27 9.97 +/- 0.38 0.214% * 0.9684% (0.78 0.02 0.02) = 0.005% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 69 (6.73, 6.31, 122.21 ppm): 1 chemical-shift based assignment, quality = 0.43, support = 0.02, residual support = 0.02: HZ PHE 72 - HH2 TRP 27 10.58 +/- 0.28 100.000% *100.0000% (0.43 0.02 0.02) = 100.000% kept Distance limit 4.89 A violated in 20 structures by 5.69 A, eliminated. Peak unassigned. Peak 70 (6.75, 6.35, 121.95 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 1.82, residual support = 89.6: O HZ2 TRP 27 - HZ3 TRP 27 4.30 +/- 0.00 100.000% *100.0000% (0.84 1.82 89.58) = 100.000% kept Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 71 (7.32, 6.35, 121.95 ppm): 4 chemical-shift based assignments, quality = 0.995, support = 1.17, residual support = 89.6: O HE3 TRP 27 - HZ3 TRP 27 2.49 +/- 0.00 99.894% * 97.2436% (1.00 1.17 89.58) = 99.999% kept HN THR 23 - HZ3 TRP 27 8.00 +/- 0.16 0.092% * 0.5404% (0.32 0.02 0.99) = 0.001% QE PHE 95 - HZ3 TRP 27 11.12 +/- 0.56 0.013% * 0.6247% (0.38 0.02 0.02) = 0.000% QD PHE 55 - HZ3 TRP 27 18.92 +/- 1.23 0.001% * 1.5913% (0.96 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 72 (0.76, 6.31, 122.21 ppm): 6 chemical-shift based assignments, quality = 0.805, support = 0.682, residual support = 6.69: QG1 VAL 43 - HH2 TRP 27 2.29 +/- 0.78 88.912% * 61.8753% (0.84 0.65 6.73) = 95.268% kept QD2 LEU 73 - HH2 TRP 27 4.20 +/- 0.76 8.079% * 33.1155% (0.20 1.46 5.99) = 4.633% kept QG1 VAL 41 - HH2 TRP 27 5.27 +/- 0.38 2.171% * 2.2845% (1.00 0.02 0.02) = 0.086% HG LEU 31 - HH2 TRP 27 6.28 +/- 0.25 0.753% * 0.8617% (0.38 0.02 6.57) = 0.011% QG2 VAL 18 - HH2 TRP 27 9.49 +/- 0.66 0.042% * 1.1176% (0.49 0.02 0.02) = 0.001% QG2 THR 46 - HH2 TRP 27 9.53 +/- 0.44 0.043% * 0.7454% (0.32 0.02 0.02) = 0.001% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 73 (0.76, 6.35, 121.95 ppm): 6 chemical-shift based assignments, quality = 0.633, support = 1.59, residual support = 6.49: QG1 VAL 43 - HZ3 TRP 27 4.28 +/- 0.57 15.698% * 89.5802% (0.84 1.98 6.73) = 68.228% kept QD2 LEU 73 - HZ3 TRP 27 2.96 +/- 0.69 81.011% * 8.0525% (0.20 0.75 5.99) = 31.651% kept QG1 VAL 41 - HZ3 TRP 27 6.08 +/- 0.38 1.682% * 1.0797% (1.00 0.02 0.02) = 0.088% HG LEU 31 - HZ3 TRP 27 6.49 +/- 0.33 1.158% * 0.4072% (0.38 0.02 6.57) = 0.023% QG2 VAL 18 - HZ3 TRP 27 8.15 +/- 0.68 0.302% * 0.5282% (0.49 0.02 0.02) = 0.008% QG2 THR 46 - HZ3 TRP 27 9.23 +/- 0.52 0.150% * 0.3523% (0.32 0.02 0.02) = 0.003% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 74 (0.58, 6.35, 121.95 ppm): 5 chemical-shift based assignments, quality = 0.782, support = 2.02, residual support = 5.99: T QD1 LEU 73 - HZ3 TRP 27 3.16 +/- 0.39 91.512% * 97.5780% (0.78 2.02 5.99) = 99.972% kept QD2 LEU 80 - HZ3 TRP 27 4.90 +/- 0.25 8.341% * 0.2908% (0.24 0.02 20.49) = 0.027% T QD1 LEU 63 - HZ3 TRP 27 11.85 +/- 0.63 0.042% * 0.9655% (0.78 0.02 0.02) = 0.000% QD2 LEU 115 - HZ3 TRP 27 10.70 +/- 0.75 0.080% * 0.3430% (0.28 0.02 0.02) = 0.000% QD2 LEU 63 - HZ3 TRP 27 12.72 +/- 0.24 0.026% * 0.8228% (0.67 0.02 0.02) = 0.000% Distance limit 4.99 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 = 0.634, support = 1.32, residual support = 5.7: T QD2 LEU 31 - HZ3 TRP 27 4.30 +/- 0.06 75.509% * 55.7670% (0.55 1.49 6.57) = 80.469% kept QG2 VAL 83 - HZ3 TRP 27 5.27 +/- 0.38 23.619% * 43.2346% (1.00 0.63 2.10) = 19.514% kept QD1 ILE 89 - HZ3 TRP 27 9.10 +/- 0.28 0.873% * 0.9984% (0.73 0.02 0.02) = 0.017% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 76 (0.08, 6.31, 122.21 ppm): 3 chemical-shift based assignments, quality = 0.68, support = 1.25, residual support = 5.24: QD2 LEU 31 - HH2 TRP 27 3.91 +/- 0.10 60.305% * 59.4630% (0.55 1.54 6.57) = 70.189% kept QG2 VAL 83 - HH2 TRP 27 4.25 +/- 0.32 38.517% * 39.5100% (1.00 0.56 2.10) = 29.787% kept QD1 ILE 89 - HH2 TRP 27 7.60 +/- 0.26 1.178% * 1.0270% (0.73 0.02 0.02) = 0.024% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 77 (0.58, 6.31, 122.21 ppm): 6 chemical-shift based assignments, quality = 0.881, support = 1.31, residual support = 9.67: QD1 LEU 73 - HH2 TRP 27 4.59 +/- 0.45 71.749% * 50.8786% (1.00 1.12 5.99) = 74.567% kept QD2 LEU 80 - HH2 TRP 27 5.55 +/- 0.41 26.393% * 47.1413% (0.55 1.89 20.49) = 25.415% kept QD2 LEU 115 - HH2 TRP 27 9.94 +/- 0.72 0.834% * 0.5555% (0.61 0.02 0.02) = 0.009% QD1 LEU 63 - HH2 TRP 27 11.77 +/- 0.75 0.293% * 0.9113% (1.00 0.02 0.02) = 0.005% QD1 LEU 104 - HH2 TRP 27 10.40 +/- 0.50 0.557% * 0.2159% (0.24 0.02 0.02) = 0.002% QD2 LEU 63 - HH2 TRP 27 12.65 +/- 0.24 0.175% * 0.2973% (0.32 0.02 0.02) = 0.001% Distance limit 5.13 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 = 0.98, support = 1.09, residual support = 89.6: O HH2 TRP 27 - HZ2 TRP 27 2.52 +/- 0.00 100.000% *100.0000% (0.98 1.09 89.58) = 100.000% kept Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 79 (7.62, 6.75, 114.38 ppm): 3 chemical-shift based assignments, quality = 0.956, support = 0.75, residual support = 3.0: HZ2 TRP 87 - HZ2 TRP 27 2.94 +/- 0.44 99.552% * 96.8769% (0.96 0.75 3.00) = 99.994% kept QE PHE 60 - HZ2 TRP 27 8.18 +/- 0.96 0.389% * 1.1608% (0.43 0.02 0.02) = 0.005% HD21 ASN 28 - HZ2 TRP 27 10.79 +/- 0.36 0.059% * 1.9623% (0.73 0.02 32.85) = 0.001% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 80 (10.20, 6.75, 114.38 ppm): 1 chemical-shift based assignment, quality = 0.783, support = 1.08, residual support = 89.6: O HE1 TRP 27 - HZ2 TRP 27 2.85 +/- 0.00 100.000% *100.0000% (0.78 1.08 89.58) = 100.000% kept Distance limit 4.88 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 = 0.835, support = 0.75, residual support = 3.0: HE1 TRP 87 - HZ2 TRP 27 4.18 +/- 0.27 100.000% *100.0000% (0.84 0.75 3.00) = 100.000% kept Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 82 (0.05, 6.75, 114.38 ppm): 2 chemical-shift based assignments, quality = 0.759, support = 1.55, residual support = 6.72: QG2 VAL 43 - HZ2 TRP 27 2.03 +/- 0.10 91.850% * 67.4733% (0.78 1.49 6.73) = 95.898% kept T QD2 LEU 31 - HZ2 TRP 27 3.09 +/- 0.14 8.150% * 32.5267% (0.20 2.84 6.57) = 4.102% kept Distance limit 4.32 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 = 0.802, support = 1.81, residual support = 10.0: T QD1 ILE 89 - QD PHE 45 2.81 +/- 0.35 92.740% * 43.5427% (0.78 1.81 10.91) = 90.967% kept QG2 VAL 83 - QD PHE 45 4.72 +/- 0.68 7.140% * 56.1581% (1.00 1.83 1.31) = 9.032% kept QD2 LEU 31 - QD PHE 45 8.85 +/- 0.20 0.121% * 0.2992% (0.49 0.02 0.02) = 0.001% Distance limit 4.17 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 = 0.932, support = 2.76, residual support = 8.38: QD1 ILE 89 - QE PHE 45 2.52 +/- 0.30 65.568% * 59.3023% (0.92 3.03 10.91) = 73.650% kept QG2 VAL 83 - QE PHE 45 2.98 +/- 0.65 34.298% * 40.5602% (0.96 2.00 1.31) = 26.350% kept QD2 LEU 31 - QE PHE 45 7.43 +/- 0.24 0.134% * 0.1376% (0.32 0.02 0.02) = 0.000% Distance limit 4.08 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 = 0.995, support = 0.987, residual support = 5.75: T QG1 VAL 75 - QD PHE 45 3.30 +/- 0.20 99.446% * 98.1550% (1.00 0.99 5.75) = 99.990% kept QD1 LEU 115 - QD PHE 45 8.05 +/- 0.71 0.554% * 1.8450% (0.92 0.02 0.02) = 0.010% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 86 (1.00, 6.86, 131.77 ppm): 4 chemical-shift based assignments, quality = 0.953, support = 0.0194, residual support = 5.59: T HB VAL 75 - QD PHE 45 5.34 +/- 0.78 89.822% * 52.1921% (0.98 0.02 5.75) = 97.213% kept QG2 ILE 103 - QD PHE 45 8.51 +/- 0.59 7.205% * 10.5374% (0.20 0.02 0.02) = 1.574% QD2 LEU 40 - QD PHE 45 10.02 +/- 0.37 2.628% * 19.9840% (0.38 0.02 0.02) = 1.089% QD1 LEU 67 - QD PHE 45 14.15 +/- 0.87 0.345% * 17.2866% (0.32 0.02 0.02) = 0.124% Distance limit 4.56 A violated in 15 structures by 0.87 A, eliminated. Peak unassigned. Peak 87 (1.32, 6.86, 131.77 ppm): 6 chemical-shift based assignments, quality = 0.375, support = 1.84, residual support = 7.76: T QG2 THR 77 - QD PHE 45 1.95 +/- 0.13 99.977% * 91.7618% (0.38 1.84 7.76) = 99.999% kept QB ALA 88 - QD PHE 45 8.09 +/- 0.14 0.021% * 2.4594% (0.92 0.02 0.02) = 0.001% HB2 LEU 31 - QD PHE 45 12.75 +/- 0.24 0.001% * 0.6281% (0.24 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD PHE 45 15.50 +/- 0.31 0.000% * 1.9346% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD PHE 45 16.05 +/- 0.63 0.000% * 0.8649% (0.32 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD PHE 45 19.61 +/- 0.34 0.000% * 2.3512% (0.88 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 88 (1.20, 6.86, 131.77 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 0.75, residual support = 24.0: QG2 THR 94 - QD PHE 45 3.24 +/- 0.47 99.953% * 90.0033% (0.61 0.75 23.96) = 99.998% kept HD2 LYS+ 112 - QD PHE 45 13.45 +/- 0.31 0.025% * 3.9571% (1.00 0.02 0.02) = 0.001% HB3 LEU 71 - QD PHE 45 16.29 +/- 0.63 0.009% * 3.8787% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 112 - QD PHE 45 15.03 +/- 0.47 0.013% * 2.1609% (0.55 0.02 0.02) = 0.000% Distance limit 4.70 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 = 0.783, support = 2.31, residual support = 5.75: QG1 VAL 75 - QE PHE 45 3.58 +/- 0.46 99.599% * 99.4646% (0.78 2.31 5.75) = 99.998% kept QD1 LEU 115 - QE PHE 45 9.53 +/- 0.70 0.401% * 0.5354% (0.49 0.02 0.02) = 0.002% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 90 (1.75, 6.68, 130.18 ppm): 1 chemical-shift based assignment, quality = 0.325, support = 0.75, residual support = 10.9: HB ILE 89 - QE PHE 45 3.34 +/- 0.72 100.000% *100.0000% (0.32 0.75 10.91) = 100.000% kept Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 91 (1.95, 6.68, 130.18 ppm): 4 chemical-shift based assignments, quality = 0.164, support = 2.0, residual support = 7.92: HB3 MET 96 - QE PHE 45 2.55 +/- 0.21 99.989% * 89.4892% (0.16 2.00 7.92) = 100.000% kept HB2 LEU 40 - QE PHE 45 13.75 +/- 0.38 0.005% * 3.6290% (0.67 0.02 0.02) = 0.000% HB VAL 18 - QE PHE 45 13.76 +/- 1.11 0.005% * 2.3372% (0.43 0.02 0.02) = 0.000% HB3 ARG+ 54 - QE PHE 45 16.98 +/- 0.33 0.001% * 4.5446% (0.84 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 92 (2.24, 6.68, 130.18 ppm): 6 chemical-shift based assignments, quality = 0.649, support = 0.0191, residual support = 0.0191: HB3 ASP- 76 - QE PHE 45 8.21 +/- 0.57 61.437% * 13.3764% (0.49 0.02 0.02) = 49.549% kept HG3 MET 92 - QE PHE 45 10.53 +/- 1.16 16.660% * 25.3680% (0.92 0.02 0.02) = 25.482% kept HB2 ASP- 105 - QE PHE 45 10.40 +/- 0.31 14.952% * 22.9539% (0.84 0.02 0.02) = 20.693% kept HB2 GLU- 29 - QE PHE 45 15.41 +/- 0.43 1.401% * 21.5094% (0.78 0.02 0.02) = 1.817% HG12 ILE 119 - QE PHE 45 12.86 +/- 0.45 4.287% * 6.4785% (0.24 0.02 0.02) = 1.675% HG2 GLU- 100 - QE PHE 45 15.79 +/- 0.71 1.263% * 10.3139% (0.38 0.02 0.02) = 0.785% Distance limit 5.18 A violated in 20 structures by 2.45 A, eliminated. Peak unassigned. Peak 93 (6.37, 6.68, 130.18 ppm): 2 chemical-shift based assignments, quality = 0.236, support = 1.0, residual support = 60.0: O T HZ PHE 45 - QE PHE 45 2.18 +/- 0.00 99.905% * 96.4839% (0.24 1.00 60.00) = 99.997% kept HZ3 TRP 27 - QE PHE 45 7.02 +/- 0.35 0.095% * 3.5161% (0.43 0.02 0.02) = 0.003% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 94 (6.84, 6.68, 130.18 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 2.33, residual support = 60.0: O QD PHE 45 - QE PHE 45 2.23 +/- 0.00 99.995% * 96.6700% (0.38 2.33 60.00) = 100.000% kept HD2 HIS 122 - QE PHE 45 11.96 +/- 0.61 0.004% * 1.7274% (0.78 0.02 0.02) = 0.000% HE22 GLN 116 - QE PHE 45 17.88 +/- 0.79 0.000% * 1.6026% (0.73 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 95 (1.94, 6.86, 131.77 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 2.0, residual support = 7.92: HB3 MET 96 - QD PHE 45 3.45 +/- 0.14 99.963% * 97.5512% (0.61 2.00 7.92) = 100.000% kept HB2 LEU 40 - QD PHE 45 14.54 +/- 0.34 0.019% * 1.6083% (1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD PHE 45 14.86 +/- 0.35 0.016% * 0.5222% (0.32 0.02 0.02) = 0.000% HB3 GLU- 14 - QD PHE 45 21.91 +/- 1.69 0.002% * 0.3183% (0.20 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 96 (2.22, 6.86, 131.77 ppm): 5 chemical-shift based assignments, quality = 0.73, support = 1.96, residual support = 7.65: HB2 MET 96 - QD PHE 45 5.12 +/- 0.15 90.416% * 71.0484% (0.73 2.00 7.92) = 96.623% kept HB3 ASP- 76 - QD PHE 45 7.78 +/- 0.53 8.167% * 27.4112% (0.84 0.67 0.02) = 3.367% kept HB2 ASP- 105 - QD PHE 45 10.47 +/- 0.29 1.255% * 0.4763% (0.49 0.02 0.02) = 0.009% HG2 GLU- 100 - QD PHE 45 17.33 +/- 0.63 0.063% * 0.9032% (0.92 0.02 0.02) = 0.001% HB VAL 70 - QD PHE 45 15.99 +/- 0.39 0.100% * 0.1609% (0.16 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.01 A, kept. Peak 97 (2.43, 6.86, 131.77 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 3.07, residual support = 60.0: O T HB3 PHE 45 - QD PHE 45 2.41 +/- 0.12 99.952% * 97.4675% (0.61 3.07 60.00) = 100.000% kept HB3 ASP- 86 - QD PHE 45 8.99 +/- 0.59 0.041% * 0.7598% (0.73 0.02 0.02) = 0.000% QE LYS+ 112 - QD PHE 45 12.92 +/- 0.70 0.005% * 0.6347% (0.61 0.02 0.02) = 0.000% HG2 GLU- 29 - QD PHE 45 17.96 +/- 0.29 0.001% * 0.9659% (0.92 0.02 0.02) = 0.000% HB3 ASP- 62 - QD PHE 45 14.38 +/- 0.26 0.002% * 0.1721% (0.16 0.02 0.02) = 0.000% Distance limit 4.11 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 = 0.923, support = 2.76, residual support = 60.0: O T HB2 PHE 45 - QD PHE 45 2.44 +/- 0.12 99.991% * 99.0440% (0.92 2.76 60.00) = 100.000% kept QE LYS+ 111 - QD PHE 45 14.42 +/- 0.75 0.003% * 0.7729% (1.00 0.02 0.02) = 0.000% HB2 CYS 21 - QD PHE 45 12.26 +/- 0.61 0.007% * 0.1831% (0.24 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 99 (3.95, 6.86, 131.77 ppm): 8 chemical-shift based assignments, quality = 0.429, support = 2.96, residual support = 24.0: HB THR 94 - QD PHE 45 4.10 +/- 0.40 96.356% * 93.1948% (0.43 2.96 23.96) = 99.956% kept QB SER 85 - QD PHE 45 8.11 +/- 0.28 1.758% * 1.2949% (0.88 0.02 0.02) = 0.025% QB SER 48 - QD PHE 45 8.54 +/- 0.75 1.744% * 0.8900% (0.61 0.02 0.02) = 0.017% HA ALA 120 - QD PHE 45 17.14 +/- 0.33 0.021% * 1.3545% (0.92 0.02 0.02) = 0.000% HA2 GLY 51 - QD PHE 45 13.99 +/- 0.26 0.070% * 0.3459% (0.24 0.02 0.02) = 0.000% HA2 GLY 16 - QD PHE 45 17.97 +/- 0.26 0.016% * 1.2949% (0.88 0.02 0.02) = 0.000% HA LYS+ 65 - QD PHE 45 17.77 +/- 0.36 0.017% * 1.1485% (0.78 0.02 0.02) = 0.000% HA LYS+ 121 - QD PHE 45 17.24 +/- 0.27 0.020% * 0.4764% (0.32 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 100 (4.31, 6.86, 131.77 ppm): 4 chemical-shift based assignments, quality = 0.914, support = 0.0198, residual support = 0.0198: HA ASP- 86 - QD PHE 45 9.85 +/- 0.25 83.568% * 26.9972% (0.96 0.02 0.02) = 87.655% kept HA LEU 104 - QD PHE 45 13.08 +/- 0.37 15.482% * 18.8353% (0.67 0.02 0.02) = 11.330% kept HA GLU- 14 - QD PHE 45 22.49 +/- 1.39 0.674% * 28.0989% (1.00 0.02 0.02) = 0.736% HA ALA 12 - QD PHE 45 26.71 +/- 2.41 0.275% * 26.0686% (0.92 0.02 0.02) = 0.278% Distance limit 5.22 A violated in 20 structures by 4.35 A, eliminated. Peak unassigned. Peak 101 (4.88, 6.86, 131.77 ppm): 2 chemical-shift based assignments, quality = 0.676, support = 0.02, residual support = 0.02: HA VAL 41 - QD PHE 45 10.80 +/- 0.28 88.564% * 37.7541% (0.61 0.02 0.02) = 82.447% kept HA HIS 122 - QD PHE 45 15.21 +/- 0.33 11.436% * 62.2459% (1.00 0.02 0.02) = 17.553% kept Distance limit 5.10 A violated in 20 structures by 5.48 A, eliminated. Peak unassigned. Peak 102 (8.76, 6.86, 131.77 ppm): 4 chemical-shift based assignments, quality = 0.164, support = 3.25, residual support = 60.0: HN PHE 45 - QD PHE 45 2.20 +/- 0.37 98.834% * 97.1217% (0.16 3.25 60.00) = 99.993% kept HN ASP- 44 - QD PHE 45 4.76 +/- 0.38 1.156% * 0.5978% (0.16 0.02 7.06) = 0.007% HN ALA 110 - QD PHE 45 12.22 +/- 0.70 0.006% * 1.5613% (0.43 0.02 0.02) = 0.000% HN GLU- 25 - QD PHE 45 12.44 +/- 0.37 0.005% * 0.7193% (0.20 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 103 (6.68, 6.38, 129.17 ppm): 2 chemical-shift based assignments, quality = 0.956, support = 1.0, residual support = 60.0: O T QE PHE 45 - HZ PHE 45 2.18 +/- 0.00 99.998% * 98.5036% (0.96 1.00 60.00) = 100.000% kept QD PHE 72 - HZ PHE 45 12.85 +/- 0.47 0.002% * 1.4964% (0.73 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 104 (6.61, 7.35, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.956, support = 3.26, residual support = 5.2: HN CYS 50 - HD1 TRP 49 2.92 +/- 0.83 99.995% * 99.7918% (0.96 3.26 5.20) = 100.000% kept HN VAL 83 - HD1 TRP 49 17.63 +/- 0.93 0.005% * 0.2082% (0.32 0.02 0.02) = 0.000% Distance limit 4.14 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 = 0.667, support = 2.09, residual support = 72.9: O HE1 TRP 49 - HD1 TRP 49 2.64 +/- 0.00 100.000% *100.0000% (0.67 2.09 72.90) = 100.000% kept Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 107 (7.16, 7.49, 115.54 ppm): 1 chemical-shift based assignment, quality = 0.135, support = 1.0, residual support = 72.9: O T HH2 TRP 49 - HZ2 TRP 49 2.52 +/- 0.00 100.000% *100.0000% (0.14 1.00 72.90) = 100.000% kept Distance limit 3.85 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 = 0.236, support = 1.0, residual support = 72.9: O HE1 TRP 49 - HZ2 TRP 49 2.85 +/- 0.00 100.000% *100.0000% (0.24 1.00 72.90) = 100.000% kept Distance limit 4.76 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 = 72.9: O HZ2 TRP 49 - HH2 TRP 49 2.52 +/- 0.00 100.000% * 99.2550% (1.00 1.00 72.90) = 100.000% kept HN LYS+ 121 - HH2 TRP 49 26.04 +/- 1.30 0.000% * 0.7450% (0.38 0.02 0.02) = 0.000% Distance limit 3.70 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 = 0.891, support = 1.07, residual support = 4.04: QG2 VAL 83 - HZ PHE 45 2.39 +/- 0.47 78.499% * 40.4675% (0.98 0.81 1.31) = 71.601% kept QD1 ILE 89 - HZ PHE 45 3.19 +/- 0.32 21.385% * 58.9124% (0.67 1.73 10.91) = 28.397% kept QD2 LEU 31 - HZ PHE 45 7.67 +/- 0.33 0.116% * 0.6201% (0.61 0.02 0.02) = 0.002% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 111 (3.70, 7.35, 128.88 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 3.91, residual support = 72.9: O T HB2 TRP 49 - HD1 TRP 49 3.14 +/- 0.11 99.983% * 98.3829% (0.38 3.91 72.90) = 100.000% kept HA VAL 75 - HD1 TRP 49 15.59 +/- 0.79 0.007% * 0.3724% (0.28 0.02 0.02) = 0.000% HA ALA 84 - HD1 TRP 49 15.25 +/- 0.96 0.008% * 0.2203% (0.16 0.02 0.02) = 0.000% HA ILE 119 - HD1 TRP 49 23.60 +/- 0.83 0.001% * 0.6520% (0.49 0.02 0.02) = 0.000% HA THR 118 - HD1 TRP 49 23.65 +/- 1.10 0.001% * 0.3724% (0.28 0.02 0.02) = 0.000% Distance limit 4.77 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 = 0.783, support = 3.91, residual support = 72.9: O T HB3 TRP 49 - HD1 TRP 49 3.91 +/- 0.02 99.983% * 99.6832% (0.78 3.91 72.90) = 100.000% kept HB3 PHE 59 - HD1 TRP 49 16.73 +/- 0.82 0.017% * 0.3168% (0.49 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 113 (0.38, 7.35, 128.88 ppm): 3 chemical-shift based assignments, quality = 0.667, support = 4.16, residual support = 12.9: QB ALA 47 - HD1 TRP 49 2.41 +/- 0.71 99.996% * 99.5331% (0.67 4.16 12.90) = 100.000% kept QG1 VAL 42 - HD1 TRP 49 15.92 +/- 1.24 0.002% * 0.3490% (0.49 0.02 0.02) = 0.000% QB ALA 64 - HD1 TRP 49 18.17 +/- 0.61 0.002% * 0.1179% (0.16 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 118 (1.84, 7.49, 115.54 ppm): 10 chemical-shift based assignments, quality = 0.726, support = 0.75, residual support = 1.5: HB3 PRO 52 - HZ2 TRP 49 4.35 +/- 0.14 99.165% * 88.7459% (0.73 0.75 1.50) = 99.987% kept HG2 ARG+ 54 - HZ2 TRP 49 9.99 +/- 0.90 0.756% * 1.3999% (0.43 0.02 0.02) = 0.012% HB3 GLN 90 - HZ2 TRP 49 15.32 +/- 1.00 0.057% * 0.5360% (0.16 0.02 0.02) = 0.000% HB ILE 103 - HZ2 TRP 49 23.49 +/- 1.48 0.004% * 1.5864% (0.49 0.02 0.02) = 0.000% HG12 ILE 103 - HZ2 TRP 49 21.96 +/- 1.31 0.007% * 1.0581% (0.32 0.02 0.02) = 0.000% HB3 ASP- 105 - HZ2 TRP 49 23.25 +/- 1.28 0.005% * 1.2232% (0.38 0.02 0.02) = 0.000% T HG LEU 123 - HZ2 TRP 49 27.20 +/- 1.37 0.002% * 2.3666% (0.73 0.02 0.02) = 0.000% HB VAL 41 - HZ2 TRP 49 24.98 +/- 0.81 0.003% * 0.5360% (0.16 0.02 0.02) = 0.000% HG3 PRO 68 - HZ2 TRP 49 30.64 +/- 1.08 0.001% * 1.7797% (0.55 0.02 0.02) = 0.000% QB LYS+ 33 - HZ2 TRP 49 29.24 +/- 0.48 0.001% * 0.7683% (0.24 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 119 (0.38, 7.49, 115.54 ppm): 3 chemical-shift based assignments, quality = 0.43, support = 2.02, residual support = 12.9: QB ALA 47 - HZ2 TRP 49 4.10 +/- 0.26 99.962% * 98.6323% (0.43 2.02 12.90) = 100.000% kept QG1 VAL 42 - HZ2 TRP 49 16.55 +/- 0.94 0.027% * 0.6309% (0.28 0.02 0.02) = 0.000% QB ALA 64 - HZ2 TRP 49 18.97 +/- 0.42 0.011% * 0.7367% (0.32 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 120 (2.30, 7.18, 125.21 ppm): 5 chemical-shift based assignments, quality = 0.716, support = 0.0199, residual support = 0.0199: HG2 MET 92 - HH2 TRP 49 8.95 +/- 2.00 94.053% * 24.4072% (0.73 0.02 0.02) = 95.142% kept QG GLU- 114 - HH2 TRP 49 16.04 +/- 1.94 4.934% * 20.3866% (0.61 0.02 0.02) = 4.169% kept HB2 GLU- 79 - HH2 TRP 49 21.53 +/- 1.21 0.938% * 16.3607% (0.49 0.02 0.02) = 0.636% QB MET 11 - HH2 TRP 49 35.18 +/- 3.96 0.053% * 14.4382% (0.43 0.02 0.02) = 0.032% HG3 GLU- 36 - HH2 TRP 49 39.33 +/- 0.89 0.021% * 24.4072% (0.73 0.02 0.02) = 0.022% Distance limit 5.06 A violated in 20 structures by 3.80 A, eliminated. Peak unassigned. Peak 121 (1.84, 7.18, 125.21 ppm): 10 chemical-shift based assignments, quality = 0.726, support = 0.75, residual support = 1.5: HB3 PRO 52 - HH2 TRP 49 4.12 +/- 0.35 99.208% * 88.7459% (0.73 0.75 1.50) = 99.988% kept HG2 ARG+ 54 - HH2 TRP 49 9.54 +/- 0.83 0.756% * 1.3999% (0.43 0.02 0.02) = 0.012% HB3 GLN 90 - HH2 TRP 49 17.48 +/- 1.38 0.025% * 0.5360% (0.16 0.02 0.02) = 0.000% HB ILE 103 - HH2 TRP 49 25.38 +/- 1.71 0.002% * 1.5864% (0.49 0.02 0.02) = 0.000% HG12 ILE 103 - HH2 TRP 49 23.79 +/- 1.52 0.003% * 1.0581% (0.32 0.02 0.02) = 0.000% HB3 ASP- 105 - HH2 TRP 49 24.68 +/- 1.41 0.003% * 1.2232% (0.38 0.02 0.02) = 0.000% HG LEU 123 - HH2 TRP 49 28.08 +/- 1.34 0.001% * 2.3666% (0.73 0.02 0.02) = 0.000% HG3 PRO 68 - HH2 TRP 49 31.56 +/- 1.13 0.001% * 1.7797% (0.55 0.02 0.02) = 0.000% HB VAL 41 - HH2 TRP 49 26.68 +/- 0.96 0.002% * 0.5360% (0.16 0.02 0.02) = 0.000% QB LYS+ 33 - HH2 TRP 49 30.74 +/- 0.71 0.001% * 0.7683% (0.24 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 122 (3.36, 7.32, 132.31 ppm): 2 chemical-shift based assignments, quality = 0.319, support = 2.37, residual support = 2.82: HD2 ARG+ 54 - QD PHE 55 4.40 +/- 0.95 77.081% * 80.9861% (0.32 2.48 3.02) = 93.475% kept HB3 CYS 53 - QD PHE 55 6.90 +/- 1.52 22.919% * 19.0139% (0.24 0.80 0.02) = 6.525% kept Distance limit 4.13 A violated in 0 structures by 0.03 A, kept. Peak 123 (4.46, 7.32, 132.31 ppm): 3 chemical-shift based assignments, quality = 0.693, support = 1.86, residual support = 13.2: HA PHE 55 - QD PHE 55 3.01 +/- 0.43 93.546% * 44.1375% (0.67 1.88 14.27) = 92.059% kept HA ALA 110 - QD PHE 55 5.70 +/- 0.98 6.450% * 55.2137% (1.00 1.58 0.38) = 7.941% kept HA GLN 90 - QD PHE 55 18.24 +/- 1.39 0.004% * 0.6489% (0.92 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 124 (1.43, 7.32, 132.31 ppm): 8 chemical-shift based assignments, quality = 0.606, support = 0.237, residual support = 0.38: QB ALA 110 - QD PHE 55 3.79 +/- 0.60 99.733% * 59.0128% (0.61 0.24 0.38) = 99.967% kept QB ALA 61 - QD PHE 55 10.78 +/- 0.56 0.221% * 7.5741% (0.92 0.02 0.02) = 0.028% QG LYS+ 66 - QD PHE 55 16.15 +/- 0.86 0.022% * 7.2408% (0.88 0.02 0.02) = 0.003% HB3 LEU 67 - QD PHE 55 20.23 +/- 0.66 0.005% * 8.2049% (1.00 0.02 0.02) = 0.001% HG LEU 80 - QD PHE 55 19.09 +/- 1.78 0.008% * 5.4725% (0.67 0.02 0.02) = 0.001% HG LEU 73 - QD PHE 55 20.75 +/- 1.75 0.005% * 4.9765% (0.61 0.02 0.02) = 0.000% HG12 ILE 19 - QD PHE 55 20.35 +/- 1.21 0.005% * 3.9938% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD PHE 55 26.36 +/- 1.63 0.001% * 3.5245% (0.43 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 125 (0.58, 7.32, 132.31 ppm): 6 chemical-shift based assignments, quality = 0.76, support = 0.0194, residual support = 0.0194: QD2 LEU 115 - QD PHE 55 8.88 +/- 1.13 70.636% * 18.4136% (0.73 0.02 0.02) = 69.617% kept QD1 LEU 63 - QD PHE 55 11.17 +/- 0.69 18.503% * 25.2314% (1.00 0.02 0.02) = 24.988% kept QD2 LEU 63 - QD PHE 55 13.01 +/- 0.74 7.873% * 5.9780% (0.24 0.02 0.02) = 2.519% kept T QD2 LEU 80 - QD PHE 55 17.12 +/- 1.23 1.465% * 16.9131% (0.67 0.02 0.02) = 1.326% QD1 LEU 73 - QD PHE 55 18.31 +/- 1.09 0.966% * 25.2314% (1.00 0.02 0.02) = 1.305% QD1 LEU 104 - QD PHE 55 20.00 +/- 0.90 0.557% * 8.2325% (0.32 0.02 0.02) = 0.246% Distance limit 4.70 A violated in 20 structures by 3.68 A, eliminated. Peak unassigned. Peak 126 (3.16, 7.33, 131.79 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 0.02, residual support = 0.02: HB3 PHE 59 - QE PHE 95 4.36 +/- 1.15 100.000% *100.0000% (0.98 0.02 0.02) = 100.000% kept Distance limit 4.62 A violated in 11 structures by 0.41 A, eliminated. Peak unassigned. Peak 128 (2.43, 7.33, 131.79 ppm): 5 chemical-shift based assignments, quality = 0.418, support = 0.0199, residual support = 0.856: HB3 PHE 45 - QE PHE 95 6.35 +/- 0.50 46.707% * 14.2489% (0.43 0.02 1.76) = 48.057% kept T QE LYS+ 112 - QE PHE 95 6.43 +/- 0.90 44.298% * 14.2489% (0.43 0.02 0.02) = 45.578% kept HB3 ASP- 62 - QE PHE 95 8.54 +/- 0.92 8.741% * 9.2228% (0.28 0.02 0.02) = 5.822% kept HB3 ASP- 86 - QE PHE 95 15.49 +/- 0.54 0.234% * 29.2735% (0.88 0.02 0.02) = 0.495% HG2 GLU- 29 - QE PHE 95 23.15 +/- 0.66 0.020% * 33.0058% (1.00 0.02 0.02) = 0.049% Distance limit 5.18 A violated in 13 structures by 0.45 A, eliminated. Peak unassigned. Peak 129 (1.70, 7.33, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.236, support = 0.75, residual support = 1.26: QG1 ILE 56 - QE PHE 95 2.32 +/- 0.56 99.698% * 69.5725% (0.24 0.75 1.26) = 99.979% kept HB3 MET 92 - QE PHE 95 8.24 +/- 0.81 0.179% * 4.7733% (0.61 0.02 0.02) = 0.012% HD2 LYS+ 111 - QE PHE 95 9.14 +/- 0.98 0.080% * 3.3805% (0.43 0.02 0.02) = 0.004% QD LYS+ 106 - QE PHE 95 10.05 +/- 0.50 0.034% * 7.8305% (1.00 0.02 0.02) = 0.004% HB2 LEU 73 - QE PHE 95 13.51 +/- 0.62 0.006% * 6.5734% (0.84 0.02 0.02) = 0.001% QD LYS+ 99 - QE PHE 95 14.89 +/- 0.67 0.003% * 7.8698% (1.00 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 130 (1.17, 7.33, 131.79 ppm): 3 chemical-shift based assignments, quality = 0.43, support = 0.987, residual support = 29.6: QG2 VAL 107 - QE PHE 95 3.66 +/- 0.79 99.750% * 94.8149% (0.43 0.99 29.62) = 99.990% kept HG13 ILE 103 - QE PHE 95 11.33 +/- 0.44 0.209% * 4.4496% (1.00 0.02 0.02) = 0.010% HG2 LYS+ 121 - QE PHE 95 14.83 +/- 0.22 0.041% * 0.7355% (0.16 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 131 (0.58, 7.33, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 3.3, residual support = 10.3: QD2 LEU 115 - QE PHE 95 3.16 +/- 0.45 98.630% * 97.3837% (0.73 3.30 10.28) = 99.990% kept QD1 LEU 63 - QE PHE 95 7.04 +/- 0.88 1.037% * 0.8091% (1.00 0.02 0.02) = 0.009% QD2 LEU 63 - QE PHE 95 8.99 +/- 0.79 0.216% * 0.1917% (0.24 0.02 0.02) = 0.000% T QD2 LEU 80 - QE PHE 95 11.12 +/- 0.46 0.062% * 0.5424% (0.67 0.02 0.02) = 0.000% QD1 LEU 73 - QE PHE 95 12.03 +/- 0.61 0.038% * 0.8091% (1.00 0.02 0.02) = 0.000% QD1 LEU 104 - QE PHE 95 13.62 +/- 0.64 0.017% * 0.2640% (0.32 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 132 (0.41, 7.33, 131.79 ppm): 1 chemical-shift based assignment, quality = 0.278, support = 0.02, residual support = 0.02: QB ALA 64 - QE PHE 95 9.21 +/- 0.75 100.000% *100.0000% (0.28 0.02 0.02) = 100.000% kept Distance limit 4.66 A violated in 20 structures by 4.55 A, eliminated. Peak unassigned. Peak 133 (7.62, 7.29, 132.36 ppm): 3 chemical-shift based assignments, quality = 0.667, support = 1.13, residual support = 69.7: O QE PHE 60 - QD PHE 60 2.23 +/- 0.00 99.994% * 96.7315% (0.67 1.13 69.69) = 100.000% kept HZ2 TRP 87 - QD PHE 60 11.42 +/- 0.57 0.006% * 2.0152% (0.78 0.02 0.02) = 0.000% HD21 ASN 28 - QD PHE 60 17.26 +/- 0.31 0.000% * 1.2532% (0.49 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 134 (2.96, 7.29, 132.36 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 3.73, residual support = 69.7: O T HB3 PHE 60 - QD PHE 60 2.56 +/- 0.13 99.990% * 99.2734% (0.49 3.73 69.69) = 100.000% kept QE LYS+ 106 - QD PHE 60 12.44 +/- 0.61 0.008% * 0.2575% (0.24 0.02 0.02) = 0.000% HB2 ASN 35 - QD PHE 60 16.55 +/- 0.46 0.001% * 0.4692% (0.43 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 138 (0.79, 7.29, 132.36 ppm): 4 chemical-shift based assignments, quality = 0.696, support = 0.0199, residual support = 0.494: QD2 LEU 73 - QD PHE 60 5.50 +/- 0.61 91.206% * 26.6121% (0.67 0.02 0.56) = 88.395% kept QD1 ILE 56 - QD PHE 60 8.58 +/- 0.47 7.644% * 39.1095% (0.98 0.02 0.02) = 10.887% kept HG LEU 31 - QD PHE 60 12.42 +/- 0.40 0.801% * 17.1392% (0.43 0.02 0.02) = 0.500% HG3 LYS+ 121 - QD PHE 60 14.27 +/- 0.30 0.349% * 17.1392% (0.43 0.02 0.02) = 0.218% Distance limit 4.21 A violated in 19 structures by 1.21 A, eliminated. Peak unassigned. Peak 139 (0.40, 7.29, 132.36 ppm): 1 chemical-shift based assignment, quality = 0.882, support = 1.19, residual support = 2.38: QB ALA 64 - QD PHE 60 2.91 +/- 0.47 100.000% *100.0000% (0.88 1.19 2.38) = 100.000% kept Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 140 (8.40, 7.13, 131.79 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 3.73, residual support = 55.1: HN PHE 97 - QD PHE 97 2.42 +/- 0.43 99.940% * 99.4660% (0.92 3.73 55.15) = 100.000% kept HN LEU 115 - QD PHE 97 9.00 +/- 0.21 0.060% * 0.5340% (0.92 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 141 (3.70, 7.13, 131.79 ppm): 5 chemical-shift based assignments, quality = 0.538, support = 0.74, residual support = 1.28: HA ILE 119 - QD PHE 97 4.23 +/- 0.20 90.395% * 71.6456% (0.55 0.75 1.33) = 96.573% kept HA THR 118 - QD PHE 97 6.26 +/- 0.23 9.055% * 25.3343% (0.32 0.45 0.02) = 3.421% kept HA VAL 75 - QD PHE 97 11.24 +/- 0.37 0.267% * 0.8248% (0.24 0.02 0.02) = 0.003% HA ALA 84 - QD PHE 97 11.21 +/- 0.45 0.276% * 0.6924% (0.20 0.02 0.02) = 0.003% HB2 TRP 49 - QD PHE 97 20.51 +/- 0.32 0.007% * 1.5029% (0.43 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 142 (2.98, 7.13, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.783, support = 2.44, residual support = 55.1: O T HB2 PHE 97 - QD PHE 97 2.53 +/- 0.13 98.990% * 97.7300% (0.78 2.44 55.15) = 99.991% kept QE LYS+ 106 - QD PHE 97 6.15 +/- 0.82 0.753% * 0.9043% (0.88 0.02 11.78) = 0.007% HB3 PHE 60 - QD PHE 97 7.67 +/- 1.27 0.249% * 0.6215% (0.61 0.02 0.02) = 0.002% HB3 TRP 27 - QD PHE 97 12.60 +/- 0.19 0.007% * 0.7441% (0.73 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 143 (2.36, 7.13, 131.79 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 2.74, residual support = 55.1: O T HB3 PHE 97 - QD PHE 97 2.34 +/- 0.11 99.970% * 98.4228% (1.00 2.74 55.15) = 100.000% kept HB2 GLN 116 - QD PHE 97 9.95 +/- 0.23 0.018% * 0.6640% (0.92 0.02 0.02) = 0.000% HB2 GLU- 100 - QD PHE 97 11.42 +/- 0.51 0.009% * 0.5630% (0.78 0.02 0.02) = 0.000% HB2 PRO 58 - QD PHE 97 13.26 +/- 0.18 0.003% * 0.3501% (0.49 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 144 (1.10, 7.13, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.667, support = 0.987, residual support = 2.49: QG1 VAL 107 - QD PHE 97 3.75 +/- 0.38 99.665% * 93.9487% (0.67 0.99 2.49) = 99.993% kept HD3 LYS+ 112 - QD PHE 97 11.63 +/- 0.49 0.127% * 2.7282% (0.96 0.02 0.02) = 0.004% QG1 VAL 24 - QD PHE 97 12.93 +/- 0.99 0.078% * 2.8538% (1.00 0.02 0.02) = 0.002% HB3 LEU 31 - QD PHE 97 11.75 +/- 0.48 0.129% * 0.4694% (0.16 0.02 0.02) = 0.001% Distance limit 4.23 A violated in 0 structures by 0.03 A, kept. Peak 145 (1.02, 7.13, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.796, support = 1.05, residual support = 2.32: QD1 ILE 119 - QD PHE 97 3.69 +/- 0.63 84.522% * 39.7354% (0.88 0.75 1.33) = 80.957% kept HB2 LEU 104 - QD PHE 97 5.55 +/- 0.46 13.245% * 59.5917% (0.43 2.31 6.52) = 19.026% kept QG2 VAL 108 - QD PHE 97 7.48 +/- 1.02 1.842% * 0.2831% (0.24 0.02 0.02) = 0.013% HB VAL 75 - QD PHE 97 9.54 +/- 0.69 0.390% * 0.3898% (0.32 0.02 0.02) = 0.004% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 146 (0.20, 7.13, 131.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 147 (0.40, 7.13, 131.79 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 0.02, residual support = 0.02: QB ALA 64 - QD PHE 97 7.73 +/- 0.36 100.000% *100.0000% (1.00 0.02 0.02) = 100.000% kept Distance limit 4.90 A violated in 20 structures by 2.83 A, eliminated. Peak unassigned. Peak 148 (8.40, 7.19, 131.79 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 2.4, residual support = 28.5: HN LEU 115 - QD PHE 59 4.83 +/- 0.13 97.852% * 99.1731% (0.92 2.40 28.54) = 99.982% kept HN PHE 97 - QD PHE 59 9.16 +/- 0.24 2.148% * 0.8269% (0.92 0.02 0.02) = 0.018% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 149 (4.37, 7.19, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.324, support = 2.85, residual support = 47.2: HA PHE 59 - QD PHE 59 3.68 +/- 0.02 89.890% * 94.8872% (0.32 2.86 47.28) = 99.898% kept HA ILE 56 - QD PHE 59 5.53 +/- 0.38 8.482% * 0.6641% (0.32 0.02 3.47) = 0.066% HA ASP- 113 - QD PHE 59 7.33 +/- 0.20 1.454% * 2.0354% (1.00 0.02 0.02) = 0.035% HA LEU 123 - QD PHE 59 10.89 +/- 0.29 0.135% * 0.4048% (0.20 0.02 0.02) = 0.001% HA LYS+ 99 - QD PHE 59 13.79 +/- 0.21 0.032% * 1.2407% (0.61 0.02 0.02) = 0.000% HA ASN 35 - QD PHE 59 18.59 +/- 0.34 0.005% * 0.7677% (0.38 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 150 (3.69, 7.19, 131.79 ppm): 5 chemical-shift based assignments, quality = 0.952, support = 0.0197, residual support = 8.57: T HA ILE 119 - QD PHE 59 5.63 +/- 0.19 70.704% * 24.9426% (1.00 0.02 8.96) = 74.084% kept T HA THR 118 - QD PHE 59 6.64 +/- 0.17 26.257% * 22.1221% (0.88 0.02 7.90) = 24.401% kept HA2 GLY 109 - QD PHE 59 9.82 +/- 0.49 2.665% * 10.7680% (0.43 0.02 0.02) = 1.205% HA ALA 84 - QD PHE 59 14.22 +/- 0.38 0.278% * 18.2028% (0.73 0.02 0.02) = 0.212% HB2 TRP 49 - QD PHE 59 16.93 +/- 0.26 0.097% * 23.9646% (0.96 0.02 0.02) = 0.098% Distance limit 4.90 A violated in 15 structures by 0.44 A, eliminated. Peak unassigned. Peak 151 (3.32, 7.19, 131.79 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 2.67, residual support = 47.3: O HB2 PHE 59 - QD PHE 59 2.28 +/- 0.00 99.927% * 98.7860% (0.92 2.67 47.28) = 100.000% kept QB PHE 55 - QD PHE 59 9.00 +/- 0.49 0.028% * 0.4375% (0.55 0.02 0.02) = 0.000% HB3 CYS 53 - QD PHE 59 8.83 +/- 0.52 0.032% * 0.1318% (0.16 0.02 0.02) = 0.000% HD3 PRO 68 - QD PHE 59 10.65 +/- 0.51 0.010% * 0.3441% (0.43 0.02 0.02) = 0.000% HD3 PRO 93 - QD PHE 59 12.68 +/- 0.42 0.003% * 0.3007% (0.38 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 152 (3.17, 7.19, 131.79 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 2.98, residual support = 47.3: O HB3 PHE 59 - QD PHE 59 2.64 +/- 0.03 100.000% *100.0000% (0.92 2.98 47.28) = 100.000% kept Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 153 (2.35, 7.19, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.694, support = 1.85, residual support = 16.5: HB2 PRO 58 - QD PHE 59 6.25 +/- 0.17 14.404% * 86.0908% (0.98 2.58 30.90) = 52.742% kept HB2 GLN 116 - QD PHE 59 4.63 +/- 0.26 83.251% * 13.3351% (0.38 1.04 0.48) = 47.217% kept HB3 PHE 97 - QD PHE 59 8.44 +/- 0.24 2.319% * 0.4134% (0.61 0.02 0.02) = 0.041% HB2 GLU- 100 - QD PHE 59 17.83 +/- 0.47 0.026% * 0.1607% (0.24 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.02 A, kept. Peak 154 (1.72, 7.19, 131.79 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 0.987, residual support = 3.47: QG1 ILE 56 - QD PHE 59 4.42 +/- 0.15 99.763% * 96.6044% (0.92 0.99 3.47) = 99.996% kept HB3 LYS+ 99 - QD PHE 59 13.23 +/- 0.70 0.146% * 2.1096% (1.00 0.02 0.02) = 0.003% HB ILE 89 - QD PHE 59 14.25 +/- 0.29 0.092% * 1.2860% (0.61 0.02 0.02) = 0.001% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 155 (1.44, 7.19, 131.79 ppm): 10 chemical-shift based assignments, quality = 0.375, support = 2.4, residual support = 28.5: HB3 LEU 115 - QD PHE 59 2.91 +/- 0.55 96.049% * 90.1621% (0.38 2.40 28.54) = 99.961% kept QB ALA 61 - QD PHE 59 5.54 +/- 0.16 3.102% * 0.8605% (0.43 0.02 0.11) = 0.031% QG LYS+ 66 - QD PHE 59 9.52 +/- 0.74 0.146% * 1.8491% (0.92 0.02 0.02) = 0.003% QB ALA 110 - QD PHE 59 8.10 +/- 0.38 0.351% * 0.3295% (0.16 0.02 0.02) = 0.001% HB3 LEU 67 - QD PHE 59 10.09 +/- 0.36 0.078% * 1.3361% (0.67 0.02 0.02) = 0.001% HG LEU 67 - QD PHE 59 9.92 +/- 1.54 0.158% * 0.4722% (0.24 0.02 0.02) = 0.001% HG LEU 73 - QD PHE 59 12.18 +/- 0.90 0.029% * 1.9932% (1.00 0.02 0.02) = 0.001% HG LEU 40 - QD PHE 59 10.47 +/- 0.56 0.067% * 0.7518% (0.38 0.02 0.02) = 0.001% HG LEU 80 - QD PHE 59 13.38 +/- 1.26 0.016% * 0.3964% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD PHE 59 18.05 +/- 0.98 0.002% * 1.8491% (0.92 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 156 (1.10, 7.19, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.675, support = 0.239, residual support = 0.718: T QG1 VAL 107 - QD PHE 59 4.14 +/- 0.17 80.942% * 79.3688% (0.67 0.24 0.73) = 97.316% kept HD3 LYS+ 112 - QD PHE 59 5.39 +/- 0.41 18.996% * 9.3014% (0.96 0.02 0.33) = 2.677% kept QG1 VAL 24 - QD PHE 59 14.62 +/- 0.95 0.045% * 9.7295% (1.00 0.02 0.02) = 0.007% HB3 LEU 31 - QD PHE 59 16.91 +/- 0.39 0.017% * 1.6003% (0.16 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.02 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 157 (0.82, 7.19, 131.79 ppm): 1 chemical-shift based assignment, quality = 0.956, support = 0.02, residual support = 0.02: QD2 LEU 123 - QD PHE 59 8.46 +/- 0.72 100.000% *100.0000% (0.96 0.02 0.02) = 100.000% kept Distance limit 4.91 A violated in 20 structures by 3.54 A, eliminated. Peak unassigned. Peak 158 (0.59, 7.19, 131.79 ppm): 5 chemical-shift based assignments, quality = 0.953, support = 4.04, residual support = 28.5: QD2 LEU 115 - QD PHE 59 2.74 +/- 0.47 58.699% * 98.3762% (0.96 4.06 28.54) = 99.698% kept QD1 LEU 63 - QD PHE 59 2.95 +/- 0.59 41.257% * 0.4238% (0.84 0.02 0.02) = 0.302% QD1 LEU 73 - QD PHE 59 11.12 +/- 0.35 0.018% * 0.4238% (0.84 0.02 0.02) = 0.000% QD2 LEU 80 - QD PHE 59 12.09 +/- 0.25 0.011% * 0.4684% (0.92 0.02 0.02) = 0.000% QD1 LEU 104 - QD PHE 59 11.71 +/- 0.56 0.015% * 0.3078% (0.61 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 159 (0.43, 7.19, 131.79 ppm): 2 chemical-shift based assignments, quality = 0.667, support = 4.05, residual support = 28.5: T QD1 LEU 115 - QD PHE 59 2.87 +/- 0.70 99.376% * 99.7229% (0.67 4.05 28.54) = 99.998% kept QG1 VAL 75 - QD PHE 59 8.00 +/- 0.85 0.624% * 0.2771% (0.38 0.02 0.02) = 0.002% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 160 (4.14, 7.26, 128.86 ppm): 6 chemical-shift based assignments, quality = 0.487, support = 1.5, residual support = 28.5: T HA LEU 115 - QE PHE 59 3.82 +/- 0.18 98.589% * 90.7676% (0.49 1.50 28.54) = 99.962% kept HA GLU- 114 - QE PHE 59 7.88 +/- 0.16 1.337% * 2.4739% (1.00 0.02 0.02) = 0.037% HA1 GLY 101 - QE PHE 59 15.84 +/- 1.14 0.022% * 2.3769% (0.96 0.02 0.02) = 0.001% HA ALA 34 - QE PHE 59 15.20 +/- 0.35 0.027% * 1.8055% (0.73 0.02 0.02) = 0.001% HA ASN 28 - QE PHE 59 16.44 +/- 0.32 0.016% * 1.0680% (0.43 0.02 0.02) = 0.000% HA THR 26 - QE PHE 59 17.96 +/- 0.21 0.010% * 1.5080% (0.61 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 161 (3.88, 7.26, 128.86 ppm): 4 chemical-shift based assignments, quality = 0.882, support = 1.12, residual support = 7.9: T HB THR 118 - QE PHE 59 3.97 +/- 0.12 99.865% * 98.3834% (0.88 1.12 7.90) = 99.999% kept HA ILE 89 - QE PHE 59 13.68 +/- 0.43 0.061% * 0.6449% (0.32 0.02 0.02) = 0.000% HB THR 39 - QE PHE 59 13.74 +/- 0.36 0.059% * 0.3267% (0.16 0.02 0.02) = 0.000% HB3 SER 37 - QE PHE 59 17.30 +/- 0.33 0.015% * 0.6449% (0.32 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 162 (2.42, 7.26, 128.86 ppm): 5 chemical-shift based assignments, quality = 0.768, support = 0.464, residual support = 0.554: HB VAL 107 - QE PHE 59 4.81 +/- 0.23 80.502% * 16.3784% (0.61 0.35 0.73) = 58.406% kept QE LYS+ 112 - QE PHE 59 6.74 +/- 1.25 17.519% * 50.0862% (1.00 0.64 0.33) = 38.870% kept HB3 PHE 45 - QE PHE 59 9.02 +/- 0.26 1.876% * 32.7717% (1.00 0.42 0.02) = 2.723% kept HB3 ASP- 86 - QE PHE 59 15.02 +/- 0.58 0.090% * 0.2568% (0.16 0.02 0.02) = 0.001% HG2 GLU- 29 - QE PHE 59 20.74 +/- 0.39 0.013% * 0.5068% (0.32 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 163 (2.27, 7.26, 128.86 ppm): 7 chemical-shift based assignments, quality = 0.77, support = 2.25, residual support = 4.76: HB2 ASP- 44 - QE PHE 59 2.45 +/- 0.55 59.922% * 46.1625% (0.98 1.48 1.65) = 57.407% kept HG12 ILE 119 - QE PHE 59 2.68 +/- 0.36 40.049% * 51.2448% (0.49 3.30 8.96) = 42.592% kept HB3 PHE 72 - QE PHE 59 9.06 +/- 0.35 0.025% * 0.6347% (1.00 0.02 0.02) = 0.000% QG GLU- 15 - QE PHE 59 14.43 +/- 0.74 0.002% * 0.5630% (0.88 0.02 0.02) = 0.000% QG GLN 90 - QE PHE 59 15.28 +/- 0.60 0.001% * 0.6099% (0.96 0.02 0.02) = 0.000% QG GLU- 14 - QE PHE 59 15.56 +/- 1.11 0.001% * 0.6347% (1.00 0.02 0.02) = 0.000% QB MET 11 - QE PHE 59 21.99 +/- 2.54 0.000% * 0.1504% (0.24 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 164 (1.11, 7.26, 128.86 ppm): 5 chemical-shift based assignments, quality = 0.461, support = 2.84, residual support = 8.11: HG13 ILE 119 - QE PHE 59 2.67 +/- 0.72 73.810% * 73.6621% (0.49 2.94 8.96) = 89.671% kept QG1 VAL 107 - QE PHE 59 3.31 +/- 0.16 25.956% * 24.1204% (0.24 1.99 0.73) = 10.326% kept HD3 LYS+ 112 - QE PHE 59 7.53 +/- 0.42 0.223% * 0.9082% (0.88 0.02 0.33) = 0.003% QG1 VAL 24 - QE PHE 59 13.15 +/- 0.97 0.008% * 0.7473% (0.73 0.02 0.02) = 0.000% HB3 LEU 31 - QE PHE 59 14.81 +/- 0.39 0.003% * 0.5620% (0.55 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 165 (0.60, 7.26, 128.86 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 2.94, residual support = 28.5: T QD2 LEU 115 - QE PHE 59 2.60 +/- 0.52 90.447% * 97.4472% (0.73 2.94 28.54) = 99.976% kept T QD1 LEU 63 - QE PHE 59 4.14 +/- 0.72 9.382% * 0.2153% (0.24 0.02 0.02) = 0.023% T QD1 LEU 104 - QE PHE 59 10.12 +/- 0.56 0.055% * 0.9087% (1.00 0.02 0.02) = 0.001% QD2 LEU 80 - QE PHE 59 10.62 +/- 0.21 0.031% * 0.7148% (0.78 0.02 0.02) = 0.000% QG1 VAL 83 - QE PHE 59 11.10 +/- 0.84 0.031% * 0.4987% (0.55 0.02 0.02) = 0.000% T QD1 LEU 73 - QE PHE 59 9.71 +/- 0.37 0.054% * 0.2153% (0.24 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 166 (0.42, 7.26, 128.86 ppm): 2 chemical-shift based assignments, quality = 0.164, support = 2.96, residual support = 28.5: QD1 LEU 115 - QE PHE 59 3.79 +/- 0.62 93.882% * 99.3282% (0.16 2.96 28.54) = 99.956% kept QB ALA 64 - QE PHE 59 6.28 +/- 0.21 6.118% * 0.6718% (0.16 0.02 0.02) = 0.044% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 167 (0.24, 7.26, 128.86 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 3.14, residual support = 7.9: QG2 THR 118 - QE PHE 59 2.15 +/- 0.12 100.000% *100.0000% (0.61 3.14 7.90) = 100.000% kept Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 168 (7.28, 7.63, 131.92 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 1.13, residual support = 69.7: O QD PHE 60 - QE PHE 60 2.23 +/- 0.00 99.970% * 98.0603% (0.98 1.13 69.69) = 100.000% kept HN LYS+ 66 - QE PHE 60 8.81 +/- 0.37 0.027% * 0.9698% (0.55 0.02 0.02) = 0.000% HN LYS+ 81 - QE PHE 60 13.21 +/- 0.51 0.002% * 0.9698% (0.55 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 169 (2.26, 7.63, 131.92 ppm): 8 chemical-shift based assignments, quality = 0.682, support = 1.42, residual support = 2.79: HB3 PHE 72 - QE PHE 60 3.67 +/- 0.23 57.295% * 66.4402% (0.73 1.58 3.33) = 75.436% kept HB2 ASP- 44 - QE PHE 60 4.25 +/- 1.51 41.949% * 29.5331% (0.55 0.93 1.15) = 24.551% kept HG12 ILE 119 - QE PHE 60 8.24 +/- 0.50 0.406% * 1.1060% (0.96 0.02 0.02) = 0.009% QG GLU- 14 - QE PHE 60 11.39 +/- 1.67 0.157% * 0.7017% (0.61 0.02 0.02) = 0.002% QG GLU- 15 - QE PHE 60 9.97 +/- 0.70 0.163% * 0.4342% (0.38 0.02 0.02) = 0.001% QG GLN 90 - QE PHE 60 15.82 +/- 0.95 0.009% * 0.9663% (0.84 0.02 0.02) = 0.000% HB2 GLU- 29 - QE PHE 60 14.67 +/- 0.48 0.015% * 0.4969% (0.43 0.02 0.02) = 0.000% HG3 MET 92 - QE PHE 60 16.56 +/- 0.86 0.007% * 0.3217% (0.28 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 170 (1.38, 7.63, 131.92 ppm): 9 chemical-shift based assignments, quality = 0.992, support = 0.761, residual support = 3.27: HB VAL 42 - QE PHE 60 3.06 +/- 0.67 93.751% * 43.0190% (1.00 0.75 3.45) = 93.623% kept HB3 LEU 73 - QE PHE 60 5.29 +/- 0.42 5.366% * 51.0327% (0.96 0.93 0.56) = 6.357% kept HG3 LYS+ 65 - QE PHE 60 8.72 +/- 1.02 0.600% * 1.1472% (1.00 0.02 0.02) = 0.016% QB LEU 98 - QE PHE 60 9.27 +/- 0.86 0.155% * 0.2282% (0.20 0.02 0.02) = 0.001% QB ALA 12 - QE PHE 60 14.32 +/- 2.06 0.050% * 0.6296% (0.55 0.02 0.02) = 0.001% HB2 LYS+ 112 - QE PHE 60 13.09 +/- 0.44 0.028% * 0.9630% (0.84 0.02 0.02) = 0.001% HG3 LYS+ 33 - QE PHE 60 13.39 +/- 0.56 0.020% * 1.1472% (1.00 0.02 0.02) = 0.001% HG3 LYS+ 106 - QE PHE 60 12.96 +/- 1.20 0.023% * 0.7690% (0.67 0.02 0.02) = 0.000% HG3 LYS+ 102 - QE PHE 60 16.55 +/- 1.03 0.006% * 1.0643% (0.92 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 171 (0.81, 7.63, 131.92 ppm): 2 chemical-shift based assignments, quality = 0.823, support = 0.02, residual support = 0.02: QD2 LEU 123 - QE PHE 60 9.20 +/- 0.79 94.161% * 63.1812% (0.84 0.02 0.02) = 96.512% kept HG3 LYS+ 121 - QE PHE 60 15.06 +/- 0.82 5.839% * 36.8188% (0.49 0.02 0.02) = 3.488% kept Distance limit 5.36 A violated in 20 structures by 3.75 A, eliminated. Peak unassigned. Peak 172 (0.39, 7.63, 131.92 ppm): 2 chemical-shift based assignments, quality = 0.667, support = 1.19, residual support = 2.38: QB ALA 64 - QE PHE 60 3.35 +/- 0.35 99.936% * 99.5869% (0.67 1.19 2.38) = 100.000% kept QB ALA 47 - QE PHE 60 11.77 +/- 0.54 0.064% * 0.4131% (0.16 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 173 (2.28, 7.29, 132.36 ppm): 6 chemical-shift based assignments, quality = 0.693, support = 1.16, residual support = 1.56: HB2 ASP- 44 - QD PHE 60 3.05 +/- 1.11 89.265% * 33.0061% (0.73 0.89 1.15) = 81.378% kept HB3 PHE 72 - QD PHE 60 5.00 +/- 0.34 10.502% * 64.1844% (0.55 2.31 3.33) = 18.617% kept QG GLU- 15 - QD PHE 60 10.95 +/- 0.77 0.109% * 0.8978% (0.88 0.02 0.02) = 0.003% QG GLU- 14 - QD PHE 60 11.93 +/- 1.31 0.099% * 0.6785% (0.67 0.02 0.02) = 0.002% QB MET 11 - QD PHE 60 18.28 +/- 2.76 0.013% * 0.7962% (0.78 0.02 0.02) = 0.000% QG GLN 90 - QD PHE 60 15.85 +/- 0.71 0.012% * 0.4370% (0.43 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 174 (6.98, 6.69, 132.41 ppm): 2 chemical-shift based assignments, quality = 0.726, support = 2.81, residual support = 80.3: O QE PHE 72 - QD PHE 72 2.23 +/- 0.00 100.000% * 99.6336% (0.73 2.81 80.32) = 100.000% kept HD22 ASN 28 - QD PHE 72 17.21 +/- 0.29 0.000% * 0.3664% (0.38 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 175 (7.30, 6.69, 132.41 ppm): 2 chemical-shift based assignments, quality = 0.546, support = 1.2, residual support = 3.33: QD PHE 60 - QD PHE 72 2.35 +/- 0.44 99.999% * 97.0864% (0.55 1.20 3.33) = 100.000% kept HN LYS+ 81 - QD PHE 72 16.42 +/- 0.42 0.001% * 2.9136% (0.98 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 176 (7.60, 6.69, 132.41 ppm): 4 chemical-shift based assignments, quality = 0.597, support = 0.0197, residual support = 18.6: HN LEU 63 - QD PHE 72 5.92 +/- 0.25 98.051% * 26.3075% (0.61 0.02 18.86) = 98.403% kept HZ2 TRP 87 - QD PHE 72 12.42 +/- 0.42 1.206% * 21.1122% (0.49 0.02 0.02) = 0.972% HN ILE 56 - QD PHE 72 14.00 +/- 0.24 0.575% * 18.6315% (0.43 0.02 0.02) = 0.409% HD21 ASN 28 - QD PHE 72 17.25 +/- 0.35 0.167% * 33.9488% (0.78 0.02 0.02) = 0.217% Distance limit 5.09 A violated in 19 structures by 0.84 A, eliminated. Peak unassigned. Peak 177 (9.36, 6.69, 132.41 ppm): 2 chemical-shift based assignments, quality = 0.956, support = 5.48, residual support = 80.3: HN PHE 72 - QD PHE 72 2.79 +/- 0.19 99.981% * 99.9244% (0.96 5.48 80.32) = 100.000% kept HN LEU 104 - QD PHE 72 11.82 +/- 0.33 0.019% * 0.0756% (0.20 0.02 0.02) = 0.000% Distance limit 4.56 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 = 0.469, support = 2.2, residual support = 80.3: O T QD PHE 72 - QE PHE 72 2.23 +/- 0.00 46.806% * 68.7048% (0.43 2.81 80.32) = 66.054% kept O T HZ PHE 72 - QE PHE 72 2.18 +/- 0.00 53.191% * 31.0700% (0.55 1.00 80.32) = 33.946% kept QE PHE 45 - QE PHE 72 11.46 +/- 0.29 0.003% * 0.2252% (0.20 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 179 (7.30, 6.99, 130.46 ppm): 2 chemical-shift based assignments, quality = 0.546, support = 0.85, residual support = 3.33: QD PHE 60 - QE PHE 72 3.44 +/- 0.59 99.992% * 95.9467% (0.55 0.85 3.33) = 100.000% kept HN LYS+ 81 - QE PHE 72 17.72 +/- 0.48 0.008% * 4.0533% (0.98 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 180 (6.99, 6.71, 127.90 ppm): 2 chemical-shift based assignments, quality = 0.995, support = 1.0, residual support = 80.3: O QE PHE 72 - HZ PHE 72 2.18 +/- 0.00 100.000% * 99.4442% (1.00 1.00 80.32) = 100.000% kept HN ALA 47 - HZ PHE 72 18.64 +/- 0.45 0.000% * 0.5558% (0.28 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 181 (5.29, 6.69, 132.41 ppm): 1 chemical-shift based assignment, quality = 0.783, support = 4.17, residual support = 80.3: HA PHE 72 - QD PHE 72 2.90 +/- 0.23 100.000% *100.0000% (0.78 4.17 80.32) = 100.000% kept Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 182 (4.83, 6.69, 132.41 ppm): 2 chemical-shift based assignments, quality = 0.466, support = 0.02, residual support = 0.02: HA THR 23 - QD PHE 72 12.19 +/- 0.22 90.013% * 31.0026% (0.38 0.02 0.02) = 80.197% kept HA ASP- 78 - QD PHE 72 17.60 +/- 0.24 9.987% * 68.9974% (0.84 0.02 0.02) = 19.803% kept Distance limit 5.03 A violated in 20 structures by 6.95 A, eliminated. Peak unassigned. Peak 183 (2.85, 6.69, 132.41 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 2.96, residual support = 38.8: T HA ALA 64 - QD PHE 72 3.43 +/- 0.24 99.983% * 99.8095% (0.84 2.96 38.84) = 100.000% kept HB3 ASN 35 - QD PHE 72 14.83 +/- 0.58 0.017% * 0.1905% (0.24 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 184 (2.27, 6.69, 132.41 ppm): 7 chemical-shift based assignments, quality = 0.956, support = 4.03, residual support = 80.3: O T HB3 PHE 72 - QD PHE 72 2.65 +/- 0.08 99.142% * 97.8171% (0.96 4.03 80.32) = 99.997% kept HB2 ASP- 44 - QD PHE 72 6.76 +/- 0.44 0.391% * 0.4236% (0.84 0.02 0.02) = 0.002% HG12 ILE 119 - QD PHE 72 7.39 +/- 0.24 0.218% * 0.3683% (0.73 0.02 7.47) = 0.001% QG GLU- 15 - QD PHE 72 7.70 +/- 0.69 0.193% * 0.3383% (0.67 0.02 0.02) = 0.001% QG GLU- 14 - QD PHE 72 10.04 +/- 1.15 0.052% * 0.4476% (0.88 0.02 0.02) = 0.000% QG GLN 90 - QD PHE 72 18.84 +/- 0.60 0.001% * 0.5047% (1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QD PHE 72 14.79 +/- 0.48 0.003% * 0.1004% (0.20 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 185 (1.39, 6.69, 132.41 ppm): 11 chemical-shift based assignments, quality = 0.596, support = 1.25, residual support = 5.54: T HB VAL 42 - QD PHE 72 3.57 +/- 0.29 95.377% * 21.4261% (0.61 0.97 3.57) = 91.666% kept HB3 LEU 73 - QD PHE 72 6.75 +/- 0.33 2.456% * 75.3468% (0.49 4.27 27.32) = 8.300% kept HG3 LYS+ 65 - QD PHE 72 8.13 +/- 0.43 0.776% * 0.4403% (0.61 0.02 0.02) = 0.015% HB3 LYS+ 74 - QD PHE 72 7.89 +/- 0.51 0.908% * 0.2018% (0.28 0.02 0.02) = 0.008% QB LEU 98 - QD PHE 72 9.79 +/- 0.24 0.245% * 0.4841% (0.67 0.02 0.02) = 0.005% HG3 LYS+ 33 - QD PHE 72 12.02 +/- 0.79 0.081% * 0.5271% (0.73 0.02 0.02) = 0.002% QB ALA 12 - QD PHE 72 13.04 +/- 1.54 0.057% * 0.7115% (0.98 0.02 0.02) = 0.002% T HB2 LYS+ 112 - QD PHE 72 13.54 +/- 0.58 0.038% * 0.2357% (0.32 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD PHE 72 13.92 +/- 0.32 0.029% * 0.1436% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD PHE 72 14.59 +/- 0.37 0.023% * 0.1711% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD PHE 72 16.88 +/- 0.68 0.010% * 0.3118% (0.43 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 186 (1.00, 6.69, 132.41 ppm): 3 chemical-shift based assignments, quality = 0.235, support = 1.5, residual support = 7.45: QD1 ILE 119 - QD PHE 72 4.50 +/- 0.26 79.087% * 94.0405% (0.24 1.50 7.47) = 99.670% kept QD2 LEU 40 - QD PHE 72 5.84 +/- 0.49 19.404% * 0.8748% (0.16 0.02 0.02) = 0.227% HB VAL 75 - QD PHE 72 9.05 +/- 0.90 1.510% * 5.0847% (0.96 0.02 0.02) = 0.103% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 187 (0.79, 6.69, 132.41 ppm): 4 chemical-shift based assignments, quality = 0.882, support = 5.25, residual support = 27.3: QD2 LEU 73 - QD PHE 72 4.32 +/- 0.17 99.326% * 99.1933% (0.88 5.25 27.32) = 99.998% kept QD1 ILE 56 - QD PHE 72 11.26 +/- 0.32 0.334% * 0.4200% (0.98 0.02 0.02) = 0.001% HG LEU 31 - QD PHE 72 11.82 +/- 0.46 0.251% * 0.2858% (0.67 0.02 0.02) = 0.001% HG3 LYS+ 121 - QD PHE 72 13.99 +/- 0.29 0.089% * 0.1010% (0.24 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 188 (0.41, 6.69, 132.41 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 4.98, residual support = 38.8: T QB ALA 64 - QD PHE 72 2.08 +/- 0.16 100.000% *100.0000% (0.61 4.98 38.84) = 100.000% kept Distance limit 4.34 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 = 0.375, support = 3.29, residual support = 27.0: T QG2 VAL 70 - QD PHE 72 2.56 +/- 0.59 100.000% *100.0000% (0.38 3.29 27.04) = 100.000% kept Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 190 (2.86, 6.99, 130.46 ppm): 2 chemical-shift based assignments, quality = 0.638, support = 0.02, residual support = 0.02: QE LYS+ 66 - QE PHE 72 9.38 +/- 0.40 94.641% * 38.2252% (0.61 0.02 0.02) = 91.617% kept HB3 ASN 35 - QE PHE 72 15.28 +/- 0.60 5.359% * 61.7748% (0.98 0.02 0.02) = 8.383% kept Distance limit 4.19 A violated in 20 structures by 5.10 A, eliminated. Peak unassigned. Peak 191 (2.21, 6.99, 130.46 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 2.13, residual support = 27.0: T HB VAL 70 - QE PHE 72 2.66 +/- 0.89 99.520% * 97.7824% (0.98 2.13 27.04) = 99.996% kept T QG GLN 17 - QE PHE 72 8.16 +/- 0.49 0.414% * 0.8627% (0.92 0.02 0.02) = 0.004% HB2 MET 96 - QE PHE 72 10.99 +/- 0.24 0.063% * 0.6233% (0.67 0.02 0.02) = 0.000% HB2 GLU- 25 - QE PHE 72 17.83 +/- 0.19 0.004% * 0.7315% (0.78 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.01 A, kept. Peak 192 (1.99, 6.99, 130.46 ppm): 6 chemical-shift based assignments, quality = 0.285, support = 2.1, residual support = 9.25: T HB2 LEU 67 - QE PHE 72 3.67 +/- 0.27 88.956% * 22.6572% (0.16 2.17 12.35) = 72.655% kept HG2 PRO 68 - QE PHE 72 5.53 +/- 0.67 10.177% * 74.4732% (0.61 1.93 1.00) = 27.322% kept HB2 LEU 115 - QE PHE 72 9.49 +/- 1.05 0.394% * 0.8487% (0.67 0.02 0.02) = 0.012% HB ILE 19 - QE PHE 72 9.53 +/- 0.30 0.316% * 0.6194% (0.49 0.02 0.02) = 0.007% HG3 PRO 58 - QE PHE 72 11.88 +/- 0.24 0.084% * 0.9240% (0.73 0.02 0.02) = 0.003% QB GLU- 114 - QE PHE 72 12.11 +/- 0.24 0.074% * 0.4776% (0.38 0.02 0.02) = 0.001% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 193 (1.41, 6.99, 130.46 ppm): 8 chemical-shift based assignments, quality = 0.401, support = 0.0188, residual support = 0.0188: QB ALA 61 - QE PHE 72 6.61 +/- 0.25 74.447% * 4.8023% (0.24 0.02 0.02) = 52.725% kept HB3 LYS+ 74 - QE PHE 72 9.97 +/- 0.48 6.789% * 15.9442% (0.78 0.02 0.02) = 15.964% kept HG12 ILE 19 - QE PHE 72 10.10 +/- 0.51 6.135% * 13.5867% (0.67 0.02 0.02) = 12.293% kept QB LEU 98 - QE PHE 72 9.65 +/- 0.21 7.863% * 7.6453% (0.38 0.02 0.02) = 8.866% kept HD3 LYS+ 121 - QE PHE 72 12.43 +/- 0.37 1.748% * 17.0150% (0.84 0.02 0.02) = 4.386% kept HB2 LEU 80 - QE PHE 72 14.12 +/- 0.31 0.790% * 19.9672% (0.98 0.02 0.02) = 2.326% HG LEU 80 - QE PHE 72 13.33 +/- 1.04 1.206% * 9.9154% (0.49 0.02 0.02) = 1.764% QB ALA 110 - QE PHE 72 13.54 +/- 0.38 1.022% * 11.1239% (0.55 0.02 0.02) = 1.676% Distance limit 4.31 A violated in 20 structures by 2.01 A, eliminated. Peak unassigned. Peak 194 (1.00, 6.99, 130.46 ppm): 3 chemical-shift based assignments, quality = 0.236, support = 1.5, residual support = 7.47: T QD1 ILE 119 - QE PHE 72 2.68 +/- 0.26 96.762% * 94.0405% (0.24 1.50 7.47) = 99.967% kept QD2 LEU 40 - QE PHE 72 5.05 +/- 0.42 3.198% * 0.8748% (0.16 0.02 0.02) = 0.031% HB VAL 75 - QE PHE 72 10.31 +/- 0.92 0.040% * 5.0847% (0.96 0.02 0.02) = 0.002% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 196 (0.89, 6.99, 130.46 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 4.29, residual support = 18.9: HB3 LEU 63 - QE PHE 72 3.75 +/- 0.30 99.958% * 99.0694% (0.49 4.29 18.86) = 100.000% kept QG1 VAL 108 - QE PHE 72 14.09 +/- 0.59 0.042% * 0.9306% (0.98 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 197 (0.58, 6.99, 130.46 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 3.53, residual support = 18.8: QD1 LEU 63 - QE PHE 72 4.66 +/- 0.48 52.175% * 64.1717% (0.96 3.32 18.86) = 70.514% kept QD2 LEU 63 - QE PHE 72 4.87 +/- 0.23 39.942% * 35.0052% (0.43 4.03 18.86) = 29.447% kept QD1 LEU 73 - QE PHE 72 7.84 +/- 0.15 2.259% * 0.3863% (0.96 0.02 27.32) = 0.018% QD2 LEU 115 - QE PHE 72 7.12 +/- 0.68 4.324% * 0.1967% (0.49 0.02 0.02) = 0.018% QD1 LEU 104 - QE PHE 72 9.29 +/- 0.75 1.074% * 0.0665% (0.16 0.02 0.02) = 0.002% QD2 LEU 80 - QE PHE 72 11.52 +/- 0.25 0.226% * 0.1736% (0.43 0.02 0.02) = 0.001% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 198 (0.38, 6.99, 130.46 ppm): 3 chemical-shift based assignments, quality = 0.429, support = 4.39, residual support = 38.8: QB ALA 64 - QE PHE 72 3.09 +/- 0.19 50.224% * 99.4503% (0.43 4.40 38.84) = 99.793% kept QG1 VAL 42 - QE PHE 72 3.14 +/- 0.39 49.772% * 0.2082% (0.20 0.02 3.57) = 0.207% QB ALA 47 - QE PHE 72 14.95 +/- 0.34 0.004% * 0.3415% (0.32 0.02 0.02) = 0.000% Distance limit 4.64 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 = 0.783, support = 4.44, residual support = 27.0: T QG2 VAL 70 - QE PHE 72 2.16 +/- 0.56 100.000% *100.0000% (0.78 4.44 27.04) = 100.000% kept Distance limit 4.23 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 = 0.375, support = 2.84, residual support = 38.8: T HA ALA 64 - HZ PHE 72 3.89 +/- 0.21 99.663% * 98.3320% (0.38 2.84 38.84) = 99.998% kept QE LYS+ 66 - HZ PHE 72 10.26 +/- 0.49 0.324% * 0.4356% (0.24 0.02 0.02) = 0.001% HB3 ASN 35 - HZ PHE 72 17.67 +/- 0.65 0.012% * 1.2324% (0.67 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 201 (2.20, 6.71, 127.90 ppm): 4 chemical-shift based assignments, quality = 0.817, support = 0.0196, residual support = 26.5: T HB VAL 70 - HZ PHE 72 4.67 +/- 0.82 97.780% * 27.9434% (0.84 0.02 27.04) = 97.863% kept T QG GLN 17 - HZ PHE 72 9.88 +/- 0.60 1.813% * 30.8823% (0.92 0.02 0.02) = 2.006% T HB2 MET 96 - HZ PHE 72 12.50 +/- 0.27 0.389% * 7.8867% (0.24 0.02 0.02) = 0.110% HB2 GLU- 25 - HZ PHE 72 20.99 +/- 0.20 0.018% * 33.2875% (1.00 0.02 0.02) = 0.022% Distance limit 4.89 A violated in 8 structures by 0.31 A, eliminated. Peak unassigned. Peak 202 (1.99, 6.71, 127.90 ppm): 6 chemical-shift based assignments, quality = 0.266, support = 2.07, residual support = 9.73: T HB2 LEU 67 - HZ PHE 72 4.37 +/- 0.19 91.069% * 22.0468% (0.16 2.11 12.35) = 76.921% kept HG2 PRO 68 - HZ PHE 72 6.78 +/- 0.79 8.014% * 75.0903% (0.61 1.95 1.00) = 23.053% kept HB2 LEU 115 - HZ PHE 72 11.00 +/- 1.09 0.463% * 0.8467% (0.67 0.02 0.02) = 0.015% HB ILE 19 - HZ PHE 72 11.71 +/- 0.34 0.256% * 0.6179% (0.49 0.02 0.02) = 0.006% HG3 PRO 58 - HZ PHE 72 14.26 +/- 0.32 0.079% * 0.9218% (0.73 0.02 0.02) = 0.003% QB GLU- 114 - HZ PHE 72 13.29 +/- 0.23 0.119% * 0.4765% (0.38 0.02 0.02) = 0.002% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 203 (1.41, 6.71, 127.90 ppm): 8 chemical-shift based assignments, quality = 0.471, support = 0.0191, residual support = 0.0191: QB ALA 61 - HZ PHE 72 8.45 +/- 0.30 62.448% * 4.8023% (0.24 0.02 0.02) = 39.613% kept QB LEU 98 - HZ PHE 72 10.81 +/- 0.24 14.386% * 7.6453% (0.38 0.02 0.02) = 14.529% kept HB3 LYS+ 74 - HZ PHE 72 12.36 +/- 0.51 6.620% * 15.9442% (0.78 0.02 0.02) = 13.942% kept HD3 LYS+ 121 - HZ PHE 72 12.65 +/- 0.43 5.734% * 17.0150% (0.84 0.02 0.02) = 12.887% kept HG12 ILE 19 - HZ PHE 72 12.34 +/- 0.59 6.641% * 13.5867% (0.67 0.02 0.02) = 11.918% kept HB2 LEU 80 - HZ PHE 72 16.70 +/- 0.31 1.047% * 19.9672% (0.98 0.02 0.02) = 2.761% kept QB ALA 110 - HZ PHE 72 15.54 +/- 0.43 1.612% * 11.1239% (0.55 0.02 0.02) = 2.369% HG LEU 80 - HZ PHE 72 15.91 +/- 1.14 1.512% * 9.9154% (0.49 0.02 0.02) = 1.981% Distance limit 4.67 A violated in 20 structures by 3.17 A, eliminated. Peak unassigned. Peak 204 (1.00, 6.71, 127.90 ppm): 3 chemical-shift based assignments, quality = 0.236, support = 1.5, residual support = 7.47: T QD1 ILE 119 - HZ PHE 72 3.15 +/- 0.29 95.121% * 94.0359% (0.24 1.50 7.47) = 99.951% kept QD2 LEU 40 - HZ PHE 72 5.38 +/- 0.41 4.851% * 0.8755% (0.16 0.02 0.02) = 0.047% T HB VAL 75 - HZ PHE 72 12.59 +/- 0.96 0.028% * 5.0887% (0.96 0.02 0.02) = 0.002% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 205 (0.88, 6.71, 127.90 ppm): 3 chemical-shift based assignments, quality = 0.882, support = 3.15, residual support = 18.9: T HB3 LEU 63 - HZ PHE 72 3.80 +/- 0.24 99.091% * 99.3807% (0.88 3.15 18.86) = 99.999% kept QG1 VAL 18 - HZ PHE 72 8.77 +/- 0.92 0.888% * 0.1417% (0.20 0.02 0.02) = 0.001% QG1 VAL 108 - HZ PHE 72 15.83 +/- 0.62 0.021% * 0.4776% (0.67 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 206 (0.58, 6.71, 127.90 ppm): 6 chemical-shift based assignments, quality = 0.696, support = 2.42, residual support = 18.8: QD1 LEU 63 - HZ PHE 72 5.32 +/- 0.57 32.598% * 65.7681% (0.96 2.29 18.86) = 50.626% kept QD2 LEU 63 - HZ PHE 72 4.71 +/- 0.42 63.304% * 33.0092% (0.43 2.56 18.86) = 49.344% kept QD2 LEU 115 - HZ PHE 72 8.41 +/- 0.75 2.140% * 0.2922% (0.49 0.02 0.02) = 0.015% QD1 LEU 73 - HZ PHE 72 9.49 +/- 0.18 0.932% * 0.5739% (0.96 0.02 27.32) = 0.013% QD1 LEU 104 - HZ PHE 72 9.96 +/- 0.84 0.920% * 0.0987% (0.16 0.02 0.02) = 0.002% QD2 LEU 80 - HZ PHE 72 13.65 +/- 0.28 0.105% * 0.2579% (0.43 0.02 0.02) = 0.001% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 207 (0.19, 6.71, 127.90 ppm): 1 chemical-shift based assignment, quality = 0.783, support = 3.37, residual support = 27.0: T QG2 VAL 70 - HZ PHE 72 3.71 +/- 0.37 100.000% *100.0000% (0.78 3.37 27.04) = 100.000% kept Distance limit 5.05 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 = 0.956, support = 1.22, residual support = 60.5: O HE1 TRP 87 - HD1 TRP 87 2.64 +/- 0.00 100.000% *100.0000% (0.96 1.22 60.54) = 100.000% kept Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 209 (10.56, 7.61, 114.70 ppm): 1 chemical-shift based assignment, quality = 0.956, support = 1.0, residual support = 60.5: O HE1 TRP 87 - HZ2 TRP 87 2.85 +/- 0.00 100.000% *100.0000% (0.96 1.00 60.54) = 100.000% kept Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 210 (7.13, 7.71, 120.66 ppm): 2 chemical-shift based assignments, quality = 0.956, support = 1.0, residual support = 60.5: O T HZ3 TRP 87 - HE3 TRP 87 2.49 +/- 0.00 99.978% * 97.9608% (0.96 1.00 60.54) = 100.000% kept QD PHE 97 - HE3 TRP 87 10.27 +/- 0.59 0.022% * 2.0392% (1.00 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 211 (7.61, 7.23, 124.80 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 1.0, residual support = 60.5: O HZ2 TRP 87 - HH2 TRP 87 2.52 +/- 0.00 99.978% * 97.6997% (0.98 1.00 60.54) = 100.000% kept HD21 ASN 28 - HH2 TRP 87 11.60 +/- 0.87 0.012% * 1.9058% (0.96 0.02 0.02) = 0.000% QE PHE 60 - HH2 TRP 87 12.08 +/- 1.19 0.010% * 0.3945% (0.20 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 212 (7.22, 7.61, 114.70 ppm): 2 chemical-shift based assignments, quality = 0.783, support = 1.0, residual support = 60.5: O HH2 TRP 87 - HZ2 TRP 87 2.52 +/- 0.00 99.998% * 98.3243% (0.78 1.00 60.54) = 100.000% kept HN HIS 122 - HZ2 TRP 87 16.11 +/- 0.54 0.002% * 1.6757% (0.67 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 213 (6.74, 7.61, 114.70 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 0.75, residual support = 3.0: T HZ2 TRP 27 - HZ2 TRP 87 2.94 +/- 0.44 100.000% *100.0000% (0.73 0.75 3.00) = 100.000% kept Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 214 (7.35, 7.13, 121.44 ppm): 6 chemical-shift based assignments, quality = 0.306, support = 0.0195, residual support = 0.0195: HD21 ASN 35 - HZ3 TRP 87 10.43 +/- 1.19 81.260% * 7.2147% (0.24 0.02 0.02) = 73.572% kept HD2 HIS 22 - HZ3 TRP 87 18.52 +/- 0.56 2.801% * 25.5625% (0.84 0.02 0.02) = 8.986% kept QE PHE 95 - HZ3 TRP 87 15.27 +/- 0.39 8.986% * 6.0565% (0.20 0.02 0.02) = 6.830% kept HN THR 23 - HZ3 TRP 87 16.77 +/- 0.50 5.222% * 7.2147% (0.24 0.02 0.02) = 4.728% kept HD1 TRP 49 - HZ3 TRP 87 22.62 +/- 0.83 0.901% * 29.9978% (0.98 0.02 0.02) = 3.391% kept HN LEU 67 - HZ3 TRP 87 22.71 +/- 0.57 0.829% * 23.9538% (0.78 0.02 0.02) = 2.493% Distance limit 3.95 A violated in 20 structures by 6.11 A, eliminated. Peak unassigned. Peak 215 (8.29, 7.75, 128.42 ppm): 2 chemical-shift based assignments, quality = 0.574, support = 0.02, residual support = 0.02: HN GLU- 29 - HD1 TRP 87 15.34 +/- 0.41 80.011% * 72.0109% (0.61 0.02 0.02) = 91.149% kept HN VAL 18 - HD1 TRP 87 19.41 +/- 0.74 19.989% * 27.9891% (0.24 0.02 0.02) = 8.851% kept Distance limit 5.00 A violated in 20 structures by 9.77 A, eliminated. Peak unassigned. Peak 216 (-0.01, 7.23, 124.80 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 0.75, residual support = 1.49: QD1 LEU 31 - HH2 TRP 87 3.45 +/- 0.51 100.000% *100.0000% (0.61 0.75 1.49) = 100.000% kept Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 217 (0.56, 7.23, 124.80 ppm): 6 chemical-shift based assignments, quality = 0.235, support = 2.0, residual support = 5.49: QD2 LEU 98 - HH2 TRP 87 2.81 +/- 0.79 94.317% * 92.1529% (0.24 2.00 5.49) = 99.888% kept QG2 VAL 41 - HH2 TRP 87 5.17 +/- 0.61 4.646% * 1.9027% (0.49 0.02 0.02) = 0.102% QD1 LEU 80 - HH2 TRP 87 7.65 +/- 1.27 0.775% * 0.9215% (0.24 0.02 0.02) = 0.008% QD1 LEU 73 - HH2 TRP 87 8.72 +/- 0.53 0.251% * 0.6429% (0.16 0.02 0.02) = 0.002% QD2 LEU 63 - HH2 TRP 87 16.87 +/- 0.41 0.005% * 3.7370% (0.96 0.02 0.02) = 0.000% QD1 LEU 63 - HH2 TRP 87 16.19 +/- 0.74 0.007% * 0.6429% (0.16 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 218 (0.72, 7.23, 124.80 ppm): 3 chemical-shift based assignments, quality = 0.546, support = 2.0, residual support = 5.49: QD1 LEU 98 - HH2 TRP 87 3.67 +/- 0.41 97.903% * 98.6188% (0.55 2.00 5.49) = 99.981% kept QD2 LEU 104 - HH2 TRP 87 7.16 +/- 0.32 2.085% * 0.8791% (0.49 0.02 0.02) = 0.019% QD1 ILE 19 - HH2 TRP 87 17.20 +/- 0.75 0.012% * 0.5021% (0.28 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 219 (4.35, 7.71, 120.66 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 3.37, residual support = 60.5: T HA TRP 87 - HE3 TRP 87 2.68 +/- 0.16 99.999% * 98.9737% (0.61 3.37 60.54) = 100.000% kept HA PHE 59 - HE3 TRP 87 21.11 +/- 0.37 0.000% * 0.8951% (0.92 0.02 0.02) = 0.000% HA ASP- 113 - HE3 TRP 87 23.83 +/- 0.51 0.000% * 0.1312% (0.14 0.02 0.02) = 0.000% Distance limit 5.14 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 = 0.995, support = 3.37, residual support = 60.5: O T HB2 TRP 87 - HE3 TRP 87 2.83 +/- 0.10 99.998% * 99.4093% (1.00 3.37 60.54) = 100.000% kept HB2 PHE 60 - HE3 TRP 87 17.28 +/- 0.49 0.002% * 0.5907% (1.00 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 221 (0.96, 7.71, 120.66 ppm): 3 chemical-shift based assignments, quality = 0.882, support = 0.75, residual support = 3.9: T QD1 ILE 103 - HE3 TRP 87 3.23 +/- 0.33 99.986% * 95.0426% (0.88 0.75 3.90) = 100.000% kept QG2 ILE 119 - HE3 TRP 87 15.58 +/- 0.48 0.009% * 2.8719% (1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HE3 TRP 87 17.24 +/- 1.35 0.005% * 2.0854% (0.73 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 222 (4.35, 7.75, 128.42 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 3.35, residual support = 60.5: HA TRP 87 - HD1 TRP 87 4.85 +/- 0.05 99.946% * 98.9681% (0.61 3.35 60.54) = 100.000% kept HA PHE 59 - HD1 TRP 87 17.91 +/- 0.42 0.040% * 0.8999% (0.92 0.02 0.02) = 0.000% HA ASP- 113 - HD1 TRP 87 21.33 +/- 0.51 0.014% * 0.1319% (0.14 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 223 (3.79, 7.75, 128.42 ppm): 2 chemical-shift based assignments, quality = 0.547, support = 0.02, residual support = 0.02: T HA LYS+ 38 - HD1 TRP 87 18.55 +/- 0.45 25.456% * 82.6353% (0.78 0.02 0.02) = 61.906% kept HA GLU- 100 - HD1 TRP 87 15.46 +/- 0.74 74.544% * 17.3647% (0.16 0.02 0.02) = 38.094% kept Distance limit 4.68 A violated in 20 structures by 10.02 A, eliminated. Peak unassigned. Peak 224 (3.41, 7.75, 128.42 ppm): 2 chemical-shift based assignments, quality = 0.995, support = 3.35, residual support = 60.5: O HB2 TRP 87 - HD1 TRP 87 3.68 +/- 0.06 99.962% * 99.4061% (1.00 3.35 60.54) = 100.000% kept T HB2 PHE 60 - HD1 TRP 87 13.74 +/- 0.54 0.038% * 0.5939% (1.00 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 225 (2.94, 7.75, 128.42 ppm): 5 chemical-shift based assignments, quality = 0.995, support = 2.88, residual support = 16.7: HB2 ASP- 86 - HD1 TRP 87 4.49 +/- 0.17 99.824% * 98.1867% (1.00 2.88 16.68) = 99.999% kept T HB2 ASN 28 - HD1 TRP 87 14.44 +/- 0.54 0.096% * 0.4576% (0.67 0.02 0.02) = 0.000% T HB2 ASN 35 - HD1 TRP 87 16.26 +/- 0.53 0.047% * 0.4162% (0.61 0.02 0.02) = 0.000% QE LYS+ 33 - HD1 TRP 87 18.43 +/- 0.77 0.023% * 0.3340% (0.49 0.02 0.02) = 0.000% QE LYS+ 65 - HD1 TRP 87 21.01 +/- 0.79 0.010% * 0.6055% (0.88 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 3 structures by 0.23 A, kept. Peak 226 (2.48, 7.75, 128.42 ppm): 2 chemical-shift based assignments, quality = 0.278, support = 0.02, residual support = 0.02: HG3 MET 96 - HD1 TRP 87 5.85 +/- 0.44 99.952% * 31.4320% (0.28 0.02 0.02) = 99.895% kept HG2 GLU- 36 - HD1 TRP 87 21.23 +/- 0.65 0.048% * 68.5680% (0.61 0.02 0.02) = 0.105% Distance limit 4.24 A violated in 19 structures by 1.61 A, eliminated. Peak unassigned. Peak 227 (0.07, 7.75, 128.42 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 3.63, residual support = 16.8: QD1 ILE 89 - HD1 TRP 87 1.91 +/- 0.04 98.170% * 97.6118% (0.38 3.63 16.81) = 99.979% kept T QG2 VAL 83 - HD1 TRP 87 3.78 +/- 0.27 1.820% * 1.1225% (0.78 0.02 1.47) = 0.021% QD2 LEU 31 - HD1 TRP 87 8.80 +/- 0.22 0.010% * 1.2656% (0.88 0.02 1.49) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 228 (0.62, 7.75, 128.42 ppm): 2 chemical-shift based assignments, quality = 0.871, support = 0.75, residual support = 16.4: T QG2 ILE 89 - HD1 TRP 87 3.74 +/- 0.11 94.798% * 64.4512% (0.88 0.75 16.81) = 97.063% kept QG1 VAL 83 - HD1 TRP 87 6.20 +/- 0.40 5.202% * 35.5488% (0.49 0.75 1.47) = 2.937% kept Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 229 (0.56, 7.61, 114.70 ppm): 6 chemical-shift based assignments, quality = 0.235, support = 0.747, residual support = 5.47: QD2 LEU 98 - HZ2 TRP 87 2.67 +/- 0.53 90.124% * 81.4947% (0.24 0.75 5.49) = 99.556% kept QG2 VAL 41 - HZ2 TRP 87 4.64 +/- 0.35 4.963% * 4.4871% (0.49 0.02 0.02) = 0.302% QD1 LEU 80 - HZ2 TRP 87 5.75 +/- 1.39 4.635% * 2.1732% (0.24 0.02 0.02) = 0.137% T QD1 LEU 73 - HZ2 TRP 87 7.67 +/- 0.51 0.271% * 1.5162% (0.16 0.02 0.02) = 0.006% QD2 LEU 63 - HZ2 TRP 87 15.91 +/- 0.38 0.003% * 8.8127% (0.96 0.02 0.02) = 0.000% T QD1 LEU 63 - HZ2 TRP 87 15.02 +/- 0.68 0.005% * 1.5162% (0.16 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 230 (0.03, 7.61, 114.70 ppm): 1 chemical-shift based assignment, quality = 0.164, support = 0.02, residual support = 0.02: QG2 VAL 43 - HZ2 TRP 87 3.35 +/- 0.39 100.000% *100.0000% (0.16 0.02 0.02) = 100.000% kept Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 231 (4.57, 7.11, 121.95 ppm): 6 chemical-shift based assignments, quality = 0.483, support = 1.78, residual support = 60.5: HA TRP 49 - HE3 TRP 49 4.82 +/- 0.11 77.924% * 48.1583% (0.43 1.92 72.90) = 81.653% kept HA CYS 50 - HE3 TRP 49 6.28 +/- 0.36 16.882% * 49.7502% (0.73 1.17 5.20) = 18.275% kept HA ALA 47 - HE3 TRP 49 8.22 +/- 0.92 5.050% * 0.6394% (0.55 0.02 12.90) = 0.070% HA1 GLY 109 - HE3 TRP 49 15.36 +/- 1.87 0.099% * 0.7809% (0.67 0.02 0.02) = 0.002% HA VAL 108 - HE3 TRP 49 17.29 +/- 1.61 0.042% * 0.4394% (0.38 0.02 0.02) = 0.000% HA CYS 21 - HE3 TRP 49 25.87 +/- 1.28 0.003% * 0.2317% (0.20 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 232 (7.36, 7.11, 121.95 ppm): 4 chemical-shift based assignments, quality = 0.995, support = 0.02, residual support = 72.9: HD1 TRP 49 - HE3 TRP 49 5.08 +/- 0.00 99.990% * 33.9265% (1.00 0.02 72.90) = 99.993% kept HD2 HIS 22 - HE3 TRP 49 27.33 +/- 1.37 0.004% * 32.5962% (0.96 0.02 0.02) = 0.004% HN LEU 67 - HE3 TRP 49 27.21 +/- 0.86 0.004% * 20.6806% (0.61 0.02 0.02) = 0.003% HD21 ASN 35 - HE3 TRP 49 34.45 +/- 1.77 0.001% * 12.7968% (0.38 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 20 structures by 0.70 A, eliminated. Peak unassigned. Peak 233 (7.34, 7.18, 125.21 ppm): 5 chemical-shift based assignments, quality = 0.663, support = 0.02, residual support = 70.5: HD1 TRP 49 - HH2 TRP 49 6.66 +/- 0.00 96.068% * 20.5278% (0.67 0.02 72.90) = 96.743% kept QE PHE 95 - HH2 TRP 49 11.56 +/- 0.80 3.861% * 16.8067% (0.55 0.02 0.02) = 3.184% kept HN LEU 67 - HH2 TRP 49 27.02 +/- 0.62 0.022% * 30.7774% (1.00 0.02 0.02) = 0.033% HN THR 23 - HH2 TRP 49 25.10 +/- 1.00 0.035% * 18.6674% (0.61 0.02 0.02) = 0.032% HD2 HIS 22 - HH2 TRP 49 29.18 +/- 0.95 0.014% * 13.2207% (0.43 0.02 0.02) = 0.009% Distance limit 4.29 A violated in 20 structures by 2.33 A, eliminated. Peak unassigned. Peak 234 (4.57, 7.35, 128.88 ppm): 6 chemical-shift based assignments, quality = 0.538, support = 3.89, residual support = 44.4: HA TRP 49 - HD1 TRP 49 3.92 +/- 0.13 48.599% * 38.7027% (0.43 4.69 72.90) = 56.544% kept HA CYS 50 - HD1 TRP 49 4.79 +/- 0.95 22.280% * 47.5236% (0.73 3.41 5.20) = 31.830% kept HA ALA 47 - HD1 TRP 49 4.33 +/- 0.77 29.082% * 13.2975% (0.55 1.27 12.90) = 11.626% kept HA1 GLY 109 - HD1 TRP 49 14.30 +/- 1.57 0.023% * 0.2561% (0.67 0.02 0.02) = 0.000% HA VAL 108 - HD1 TRP 49 15.23 +/- 1.34 0.015% * 0.1441% (0.38 0.02 0.02) = 0.000% HA CYS 21 - HD1 TRP 49 22.94 +/- 0.96 0.001% * 0.0760% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.164, support = 0.75, residual support = 5.49: QD1 LEU 98 - HZ3 TRP 87 4.33 +/- 0.45 99.970% * 86.2859% (0.16 0.75 5.49) = 99.995% kept QG2 ILE 19 - HZ3 TRP 87 17.30 +/- 0.54 0.030% * 13.7141% (0.98 0.02 0.02) = 0.005% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 236 (0.98, 7.13, 121.44 ppm): 7 chemical-shift based assignments, quality = 0.398, support = 1.97, residual support = 3.9: QD1 ILE 103 - HZ3 TRP 87 3.63 +/- 0.44 95.803% * 44.6460% (0.38 2.01 3.90) = 95.489% kept QG2 ILE 103 - HZ3 TRP 87 6.34 +/- 0.39 3.904% * 51.7072% (0.88 0.99 3.90) = 4.507% kept QD2 LEU 40 - HZ3 TRP 87 10.10 +/- 0.49 0.240% * 0.7887% (0.67 0.02 0.02) = 0.004% QD2 LEU 71 - HZ3 TRP 87 16.03 +/- 1.37 0.015% * 0.6458% (0.55 0.02 0.02) = 0.000% QD1 LEU 67 - HZ3 TRP 87 17.00 +/- 1.25 0.011% * 0.8587% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 74 - HZ3 TRP 87 18.82 +/- 0.58 0.006% * 1.1591% (0.98 0.02 0.02) = 0.000% QG2 ILE 119 - HZ3 TRP 87 15.25 +/- 0.51 0.020% * 0.1945% (0.16 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 237 (1.82, 7.13, 121.44 ppm): 9 chemical-shift based assignments, quality = 0.545, support = 0.585, residual support = 2.05: HG12 ILE 103 - HZ3 TRP 87 5.96 +/- 0.56 36.875% * 56.3371% (0.55 0.73 3.90) = 51.087% kept QB LYS+ 102 - HZ3 TRP 87 5.49 +/- 0.94 59.797% * 33.1426% (0.55 0.43 0.12) = 48.736% kept HB VAL 41 - HZ3 TRP 87 9.04 +/- 1.08 3.186% * 2.2010% (0.78 0.02 0.02) = 0.172% HG2 PRO 93 - HZ3 TRP 87 18.77 +/- 0.33 0.031% * 2.4816% (0.88 0.02 0.02) = 0.002% HB2 LEU 71 - HZ3 TRP 87 16.83 +/- 0.92 0.066% * 0.9129% (0.32 0.02 0.02) = 0.001% QB LYS+ 66 - HZ3 TRP 87 22.27 +/- 0.63 0.011% * 2.7564% (0.98 0.02 0.02) = 0.001% QB LYS+ 65 - HZ3 TRP 87 22.72 +/- 0.46 0.010% * 1.0554% (0.38 0.02 0.02) = 0.000% HG LEU 123 - HZ3 TRP 87 20.85 +/- 0.76 0.017% * 0.5565% (0.20 0.02 0.02) = 0.000% HB3 PRO 52 - HZ3 TRP 87 24.51 +/- 1.20 0.006% * 0.5565% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 239 (9.86, 7.02, 132.19 ppm): 1 chemical-shift based assignment, quality = 0.325, support = 3.87, residual support = 70.5: HN PHE 95 - QD PHE 95 3.06 +/- 0.30 100.000% *100.0000% (0.32 3.87 70.52) = 100.000% kept Distance limit 4.81 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 = 0.956, support = 3.44, residual support = 70.5: T HA PHE 95 - QD PHE 95 2.42 +/- 0.37 100.000% *100.0000% (0.96 3.44 70.52) = 100.000% kept Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 241 (4.29, 7.02, 132.19 ppm): 8 chemical-shift based assignments, quality = 0.783, support = 2.0, residual support = 4.73: HA ASP- 44 - QD PHE 95 2.72 +/- 0.52 99.881% * 95.0639% (0.78 2.00 4.73) = 99.999% kept HB THR 77 - QD PHE 95 9.79 +/- 0.63 0.061% * 0.8101% (0.67 0.02 0.02) = 0.001% HA ILE 103 - QD PHE 95 10.91 +/- 0.42 0.042% * 0.5912% (0.49 0.02 0.02) = 0.000% HA SER 85 - QD PHE 95 13.98 +/- 0.50 0.010% * 0.8101% (0.67 0.02 0.02) = 0.000% HA ASP- 86 - QD PHE 95 14.97 +/- 0.30 0.006% * 0.5912% (0.49 0.02 0.02) = 0.000% HA GLU- 14 - QD PHE 95 20.79 +/- 1.13 0.001% * 0.4558% (0.38 0.02 0.02) = 0.000% HA MET 11 - QD PHE 95 27.20 +/- 3.18 0.000% * 1.0145% (0.84 0.02 0.02) = 0.000% HA ALA 12 - QD PHE 95 25.84 +/- 1.82 0.000% * 0.6632% (0.55 0.02 0.02) = 0.000% Distance limit 4.78 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 = 0.923, support = 3.0, residual support = 70.5: O T HB2 PHE 95 - QD PHE 95 2.54 +/- 0.17 100.000% *100.0000% (0.92 3.00 70.52) = 100.000% kept Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 243 (2.54, 7.02, 132.19 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.0, residual support = 70.5: O T HB3 PHE 95 - QD PHE 95 2.50 +/- 0.17 99.955% * 99.3245% (0.98 3.00 70.52) = 100.000% kept HG2 GLN 116 - QD PHE 95 9.32 +/- 0.65 0.045% * 0.6755% (1.00 0.02 0.02) = 0.000% Distance limit 4.20 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 = 0.835, support = 2.96, residual support = 29.6: T HB VAL 107 - QD PHE 95 2.55 +/- 0.59 97.857% * 98.8995% (0.84 2.96 29.62) = 99.996% kept HB3 PHE 45 - QD PHE 95 5.89 +/- 0.48 1.428% * 0.1888% (0.24 0.02 1.76) = 0.003% QE LYS+ 112 - QD PHE 95 7.37 +/- 1.12 0.707% * 0.1888% (0.24 0.02 0.02) = 0.001% QG GLU- 79 - QD PHE 95 14.18 +/- 0.71 0.007% * 0.1888% (0.24 0.02 0.02) = 0.000% QG GLN 32 - QD PHE 95 18.81 +/- 0.72 0.001% * 0.5341% (0.67 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 245 (1.36, 7.02, 132.19 ppm): 10 chemical-shift based assignments, quality = 0.559, support = 0.735, residual support = 4.59: HB3 ASP- 44 - QD PHE 95 3.29 +/- 0.63 93.350% * 56.4032% (0.55 0.75 4.73) = 97.118% kept HB3 PRO 93 - QD PHE 95 5.93 +/- 0.45 4.706% * 32.6627% (1.00 0.24 0.02) = 2.835% kept QB ALA 84 - QD PHE 95 8.94 +/- 0.60 0.365% * 2.7406% (1.00 0.02 0.02) = 0.018% HB2 LEU 63 - QD PHE 95 8.65 +/- 0.71 0.445% * 1.0337% (0.38 0.02 0.02) = 0.008% HG LEU 98 - QD PHE 95 10.26 +/- 0.58 0.157% * 2.5426% (0.92 0.02 0.02) = 0.007% HG3 LYS+ 106 - QD PHE 95 8.90 +/- 0.26 0.351% * 0.8942% (0.32 0.02 0.02) = 0.006% HB2 LYS+ 112 - QD PHE 95 8.49 +/- 0.34 0.490% * 0.5451% (0.20 0.02 0.02) = 0.005% HB3 LEU 80 - QD PHE 95 10.76 +/- 0.58 0.112% * 0.6493% (0.24 0.02 0.02) = 0.001% QB ALA 124 - QD PHE 95 15.06 +/- 0.48 0.015% * 2.1558% (0.78 0.02 0.02) = 0.001% HG3 LYS+ 102 - QD PHE 95 16.42 +/- 0.71 0.008% * 0.3728% (0.14 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 246 (1.15, 7.02, 132.19 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 2.96, residual support = 29.6: T QG2 VAL 107 - QD PHE 95 2.62 +/- 0.80 99.803% * 98.9549% (0.98 2.96 29.62) = 99.999% kept HG13 ILE 103 - QD PHE 95 9.19 +/- 0.44 0.152% * 0.4141% (0.61 0.02 0.02) = 0.001% HG2 LYS+ 121 - QD PHE 95 13.17 +/- 0.26 0.018% * 0.4958% (0.73 0.02 0.02) = 0.000% QB ALA 20 - QD PHE 95 11.79 +/- 0.52 0.027% * 0.1351% (0.20 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 247 (0.59, 7.02, 132.19 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 1.5, residual support = 10.3: T QD2 LEU 115 - QD PHE 95 1.95 +/- 0.18 99.901% * 95.8431% (0.98 1.50 10.28) = 99.999% kept QD1 LEU 63 - QD PHE 95 6.84 +/- 0.73 0.089% * 1.0205% (0.78 0.02 0.02) = 0.001% QD2 LEU 80 - QD PHE 95 10.36 +/- 0.31 0.005% * 1.2464% (0.96 0.02 0.02) = 0.000% QD1 LEU 73 - QD PHE 95 11.04 +/- 0.43 0.003% * 1.0205% (0.78 0.02 0.02) = 0.000% QD1 LEU 104 - QD PHE 95 11.88 +/- 0.58 0.002% * 0.8696% (0.67 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 248 (0.38, 7.02, 132.19 ppm): 3 chemical-shift based assignments, quality = 0.397, support = 0.02, residual support = 0.02: T QG1 VAL 42 - QD PHE 95 5.42 +/- 0.68 84.999% * 32.4346% (0.38 0.02 0.02) = 82.403% kept T QB ALA 47 - QD PHE 95 7.88 +/- 0.25 10.557% * 47.1921% (0.55 0.02 0.02) = 14.891% kept QB ALA 64 - QD PHE 95 8.98 +/- 0.47 4.445% * 20.3733% (0.24 0.02 0.02) = 2.707% kept Distance limit 4.64 A violated in 17 structures by 0.63 A, eliminated. Peak unassigned. Peak 249 (3.70, 6.83, 120.22 ppm): 5 chemical-shift based assignments, quality = 0.472, support = 2.41, residual support = 5.79: HA ILE 119 - HD2 HIS 122 2.84 +/- 0.64 92.108% * 52.1506% (0.49 2.31 6.10) = 92.827% kept HA THR 118 - HD2 HIS 122 4.61 +/- 0.30 7.883% * 47.0911% (0.28 3.65 1.77) = 7.173% kept HA VAL 75 - HD2 HIS 122 15.81 +/- 0.66 0.005% * 0.2578% (0.28 0.02 0.02) = 0.000% HA ALA 84 - HD2 HIS 122 16.48 +/- 0.86 0.005% * 0.1525% (0.16 0.02 0.02) = 0.000% HB2 TRP 49 - HD2 HIS 122 26.28 +/- 0.59 0.000% * 0.3480% (0.38 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 250 (3.47, 6.83, 120.22 ppm): 2 chemical-shift based assignments, quality = 0.198, support = 3.01, residual support = 54.2: O T HB2 HIS 122 - HD2 HIS 122 2.83 +/- 0.24 99.978% * 98.2010% (0.20 3.01 54.24) = 100.000% kept HA LYS+ 112 - HD2 HIS 122 11.88 +/- 0.73 0.022% * 1.7990% (0.55 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 251 (2.76, 6.83, 120.22 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 3.14, residual support = 54.2: O T HB3 HIS 122 - HD2 HIS 122 3.85 +/- 0.08 96.487% * 99.5135% (0.92 3.14 54.24) = 99.989% kept QE LYS+ 121 - HD2 HIS 122 6.74 +/- 0.38 3.511% * 0.2953% (0.43 0.02 43.09) = 0.011% HB3 ASP- 78 - HD2 HIS 122 23.24 +/- 0.92 0.002% * 0.1912% (0.28 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 252 (1.88, 6.83, 120.22 ppm): 9 chemical-shift based assignments, quality = 0.447, support = 0.0193, residual support = 0.0193: QB LYS+ 106 - HD2 HIS 122 8.01 +/- 0.45 89.381% * 7.7903% (0.38 0.02 0.02) = 82.184% kept HB3 LYS+ 38 - HD2 HIS 122 14.24 +/- 0.91 3.042% * 20.6535% (1.00 0.02 0.02) = 7.416% kept HB ILE 56 - HD2 HIS 122 15.33 +/- 0.56 1.956% * 19.8437% (0.96 0.02 0.02) = 4.581% kept HB3 GLN 30 - HD2 HIS 122 16.49 +/- 0.85 1.225% * 17.3377% (0.84 0.02 0.02) = 2.507% kept HB3 PRO 58 - HD2 HIS 122 15.14 +/- 0.65 2.153% * 6.7388% (0.32 0.02 0.02) = 1.712% HB2 MET 92 - HD2 HIS 122 19.14 +/- 0.69 0.497% * 12.5898% (0.61 0.02 0.02) = 0.738% QB LYS+ 33 - HD2 HIS 122 16.40 +/- 0.68 1.239% * 3.4140% (0.16 0.02 0.02) = 0.499% QB LYS+ 81 - HD2 HIS 122 20.56 +/- 0.65 0.318% * 6.7388% (0.32 0.02 0.02) = 0.253% HB3 GLN 90 - HD2 HIS 122 22.39 +/- 0.69 0.190% * 4.8934% (0.24 0.02 0.02) = 0.110% Distance limit 4.94 A violated in 20 structures by 2.98 A, eliminated. Peak unassigned. Peak 253 (1.67, 6.83, 120.22 ppm): 7 chemical-shift based assignments, quality = 0.835, support = 5.08, residual support = 43.1: HB2 LYS+ 121 - HD2 HIS 122 4.38 +/- 0.35 95.380% * 98.1967% (0.84 5.08 43.09) = 99.993% kept HB2 LEU 123 - HD2 HIS 122 7.51 +/- 0.35 4.167% * 0.1092% (0.24 0.02 35.73) = 0.005% QD LYS+ 38 - HD2 HIS 122 12.99 +/- 0.65 0.158% * 0.4609% (1.00 0.02 0.02) = 0.001% QD LYS+ 102 - HD2 HIS 122 12.96 +/- 1.13 0.193% * 0.2529% (0.55 0.02 0.02) = 0.001% QD LYS+ 65 - HD2 HIS 122 15.52 +/- 0.72 0.053% * 0.4088% (0.88 0.02 0.02) = 0.000% HB VAL 83 - HD2 HIS 122 16.91 +/- 0.64 0.033% * 0.4428% (0.96 0.02 0.02) = 0.000% HG3 PRO 93 - HD2 HIS 122 18.95 +/- 0.61 0.016% * 0.1288% (0.28 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 254 (1.53, 6.83, 120.22 ppm): 5 chemical-shift based assignments, quality = 0.995, support = 3.97, residual support = 43.1: HB3 LYS+ 121 - HD2 HIS 122 4.21 +/- 0.46 96.599% * 98.3645% (1.00 3.97 43.09) = 99.983% kept HG LEU 104 - HD2 HIS 122 7.89 +/- 0.80 3.165% * 0.4950% (1.00 0.02 0.02) = 0.016% HB3 LYS+ 111 - HD2 HIS 122 14.44 +/- 0.70 0.073% * 0.4593% (0.92 0.02 0.02) = 0.000% QD LYS+ 66 - HD2 HIS 122 13.28 +/- 1.09 0.135% * 0.2422% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 74 - HD2 HIS 122 16.88 +/- 0.80 0.029% * 0.4391% (0.88 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 255 (0.98, 6.83, 120.22 ppm): 5 chemical-shift based assignments, quality = 0.997, support = 0.02, residual support = 0.02: QD2 LEU 40 - HD2 HIS 122 4.39 +/- 0.55 92.149% * 25.1328% (1.00 0.02 0.02) = 92.464% kept QD1 LEU 67 - HD2 HIS 122 8.55 +/- 1.96 4.727% * 25.0074% (1.00 0.02 0.02) = 4.720% kept QG2 ILE 103 - HD2 HIS 122 7.93 +/- 0.56 2.978% * 23.2005% (0.92 0.02 0.02) = 2.758% kept T HB VAL 75 - HD2 HIS 122 14.03 +/- 1.02 0.111% * 6.9878% (0.28 0.02 0.02) = 0.031% HG3 LYS+ 74 - HD2 HIS 122 17.11 +/- 0.76 0.034% * 19.6715% (0.78 0.02 0.02) = 0.027% Distance limit 4.85 A violated in 1 structures by 0.06 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 257 (0.84, 6.83, 120.22 ppm): 4 chemical-shift based assignments, quality = 0.197, support = 3.86, residual support = 35.6: QD1 LEU 123 - HD2 HIS 122 4.93 +/- 0.13 73.589% * 51.3001% (0.20 3.89 35.73) = 92.879% kept QD2 LEU 123 - HD2 HIS 122 7.56 +/- 0.11 5.704% * 47.5481% (0.20 3.61 35.73) = 6.672% kept HB3 LEU 104 - HD2 HIS 122 6.28 +/- 0.70 20.462% * 0.8883% (0.67 0.02 0.02) = 0.447% QD1 LEU 71 - HD2 HIS 122 12.93 +/- 0.78 0.246% * 0.2636% (0.20 0.02 0.02) = 0.002% Distance limit 5.01 A violated in 0 structures by 0.01 A, kept. Peak 258 (0.24, 6.83, 120.22 ppm): 1 chemical-shift based assignment, quality = 0.43, support = 0.75, residual support = 1.77: T QG2 THR 118 - HD2 HIS 122 2.63 +/- 0.36 100.000% *100.0000% (0.43 0.75 1.77) = 100.000% kept Distance limit 3.51 A violated in 0 structures by 0.00 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): 9 chemical-shift based assignments, quality = 0.85, support = 0.0196, residual support = 5.88: HB3 LEU 73 - HE3 TRP 27 3.31 +/- 0.73 97.902% * 12.8982% (0.87 0.02 5.99) = 98.206% kept HB VAL 42 - HE3 TRP 27 7.66 +/- 0.19 1.240% * 13.9725% (0.94 0.02 0.02) = 1.348% HG3 LYS+ 33 - HE3 TRP 27 10.67 +/- 0.85 0.177% * 14.5427% (0.98 0.02 0.02) = 0.201% QB LEU 98 - HE3 TRP 27 8.71 +/- 0.38 0.624% * 4.0637% (0.27 0.02 0.02) = 0.197% HG3 LYS+ 102 - HE3 TRP 27 15.77 +/- 0.80 0.017% * 12.2080% (0.82 0.02 0.02) = 0.017% HG3 LYS+ 65 - HE3 TRP 27 16.78 +/- 0.73 0.011% * 13.9725% (0.94 0.02 0.02) = 0.012% QB ALA 12 - HE3 TRP 27 18.13 +/- 2.69 0.012% * 9.7483% (0.65 0.02 0.02) = 0.009% HG3 LYS+ 106 - HE3 TRP 27 16.04 +/- 0.35 0.014% * 7.9812% (0.54 0.02 0.02) = 0.009% HB2 LYS+ 112 - HE3 TRP 27 21.29 +/- 0.47 0.003% * 10.6131% (0.71 0.02 0.02) = 0.002% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peaks: selected : 244 with diagonal assignment : 32 without assignment possibility : 9 with one assignment possibility : 34 with multiple assignment possibilities : 169 with given assignment possibilities : 0 with unique volume contribution : 139 with multiple volume contributions : 64 eliminated by violation filter : 36 Peaks: selected : 244 without assignment : 50 with assignment : 194 with unique assignment : 156 with multiple assignment : 38 with reference assignment : 32 with identical reference assignment : 32 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 162 Atoms with eliminated volume contribution > 2.5: HD2 HIS 22 3.1 QD PHE 45 3.0 QD PHE 59 3.0 HZ PHE 72 2.9 HD1 TRP 87 3.0 QE PHE 95 3.1